Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-solo CONF24 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8674,-1.514,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212893/Gau-26564.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212893/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 5 6 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 15 17 8 11 18 10 12 17 14 16 16 18 0.9623 0.9893 1.7633 1.827 1.7072 0.9618 0.9802 1.7683 0.982 0.9763 0.9622 1.8861 0.9624 0.9879 1.7272 0.9621 1.7402 0.9837 0.9753 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 2 2 2 3 3 5 8 8 11 3 3 10 5 5 14 4 4 6 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 8 5 8 8 11 18 18 10 12 12 14 16 16 6 16 16 12 18 18 106.1562 118.8207 121.9294 103.1089 98.284 104.9796 103.9558 92.1714 97.7438 104.9418 94.6883 104.4582 104.538 103.1611 104.4921 106.6956 104.6445 103.7929 101.7328 103.5322 96.6031 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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 1 9 13 7 1 1 15 1 9 13 7 3 5 6 8 12 16 18 3 5 6 8 12 16 18 9 13 17 7 17 15 17 9 13 17 7 17 15 17 4 6 1 4 1 7 3 4 6 1 4 1 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0682 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 172.6951 175.2949 168.2864 170.5669 178.0724 169.4548 186.8913 179.3456 178.0807 175.635 181.1849 179.9554 186.6759 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 5 5 2 2 5 5 8 8 2 2 3 3 8 8 8 8 11 11 3 3 10 10 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 17 17 17 17 11 18 11 18 11 18 10 12 10 12 10 12 14 16 14 16 14 16 6 12 6 12 6 18 6 18 4 6 4 6 12 18 12 18 117.2236 -146.0817 -128.276 -31.5812 -23.5254 73.1694 55.6644 161.0136 -176.8722 -71.5231 -70.986 34.3631 -80.2414 171.9911 162.4095 54.6419 60.9136 -46.854 -73.8341 28.2745 30.0224 132.1311 68.5988 -35.9258 173.7403 69.2158 -117.912 -6.2112 133.2737 -115.0255 68.7566 167.6339 -41.2606 57.6167 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 312 210 296.4949341754 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= 3.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00036 0.00141 0.00209 0.00287 0.00380 0.00440 0.00730 0.00794 0.01138 0.01342 0.01508 0.01642 0.02039 0.02707 0.03065 0.03314 0.03911 0.04289 0.04730 0.05053 0.05303 0.05411 0.05752 0.06002 0.06312 0.06535 0.06970 0.07078 0.07233 0.07391 0.07975 0.08253 0.09488 0.09705 0.11239 0.46359 0.47132 0.48562 0.48873 0.50083 0.51256 0.52359 0.55011 0.55043 0.55133 0.55661 0.59250 -4.85921678e-06 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 A34 A35 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 1.82334 1.86480 3.37351 3.43414 3.33757 1.82368 1.85582 3.42215 1.85545 1.85216 1.82368 3.51004 1.82394 1.86584 3.34953 1.82386 3.35243 1.86100 1.85090 1.86364 2.12284 2.17562 1.91583 1.76926 1.57722 1.83389 1.64104 1.89660 1.93738 1.66412 1.83623 1.83617 1.85904 1.91493 1.91191 1.83500 1.74780 1.75812 1.81950 1.70468 2.96011 3.04043 3.04048 2.96774 2.97506 3.07306 2.96617 3.30365 3.16543 3.13371 2.98994 3.10106 3.13798 3.15622 1.74630 -2.64762 -2.47506 -0.58580 -0.55644 1.33283 0.93825 2.80299 -2.96556 -1.10082 -1.36733 0.49741 -1.46464 2.80208 2.62952 0.61306 0.85192 -1.16454 -1.22697 0.54280 0.62825 2.39802 1.32287 -0.51579 -3.00552 1.43901 -1.69101 0.28659 2.62621 -1.67938 0.87445 2.61467 -1.03546 0.70477 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00010 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00009 0.00005 -0.00016 0.00001 -0.00006 -0.00010 0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00011 0.00009 0.00002 0.00004 0.00005 0.00001 -0.00000 0.00003 -0.00005 -0.00003 0.00001 0.00004 -0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00008 0.00001 -0.00012 0.00006 -0.00007 0.00013 0.00000 0.00015 0.00013 0.00029 0.00027 0.00015 0.00013 -0.00004 -0.00007 -0.00018 -0.00021 -0.00019 -0.00022 0.00001 0.00011 -0.00001 0.00010 -0.00002 -0.00005 -0.00001 -0.00005 0.00025 0.00016 0.00022 0.00014 -0.00022 -0.00015 -0.00017 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00010 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00009 0.00005 -0.00016 0.00001 -0.00006 -0.00010 0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00011 0.00009 0.00002 0.00004 0.00005 0.00001 -0.00000 0.00003 -0.00005 -0.00003 0.00001 0.00004 -0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00008 0.00001 -0.00012 0.00006 -0.00007 0.00013 0.00000 0.00015 0.00013 0.00029 0.00027 0.00015 0.00013 -0.00004 -0.00007 -0.00018 -0.00021 -0.00019 -0.00022 0.00001 0.00011 -0.00001 0.00010 -0.00002 -0.00005 -0.00001 -0.00005 0.00025 0.00016 0.00022 0.00014 -0.00022 -0.00015 -0.00017 -0.00010 1.82334 1.86480 3.37349 3.43404 3.33759 1.82368 1.85582 3.42214 1.85545 1.85217 1.82368 3.51007 1.82394 1.86585 3.34948 1.82386 3.35239 1.86100 1.85090 1.86366 2.12286 2.17559 1.91592 1.76931 1.57706 1.83390 1.64098 1.89650 1.93741 1.66409 1.83623 1.83617 1.85909 1.91493 1.91188 1.83501 1.74769 1.75821 1.81951 1.70473 2.96016 3.04044 3.04047 2.96778 2.97500 3.07304 2.96618 3.30369 3.16543 3.13368 2.98987 3.10115 3.13799 3.15614 1.74631 -2.64774 -2.47500 -0.58587 -0.55630 1.33283 0.93840 2.80312 -2.96526 -1.10054 -1.36718 0.49754 -1.46468 2.80202 2.62934 0.61285 0.85173 -1.16476 -1.22697 0.54292 0.62823 2.39812 1.32285 -0.51584 -3.00553 1.43896 -1.69076 0.28676 2.62643 -1.67924 0.87423 2.61452 -1.03563 0.70467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000015 0.000741 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.176229e-09 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 5 6 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 15 17 8 11 18 10 12 17 14 16 16 18 0.9649 0.9868 1.7852 1.8173 1.7662 0.965 0.9821 1.8109 0.9819 0.9801 0.965 1.8574 0.9652 0.9874 1.7725 0.9651 1.774 0.9848 0.9795 -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 2 2 2 3 3 5 8 8 11 3 3 10 5 5 14 4 4 6 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 8 5 8 8 11 18 18 10 12 12 14 16 16 6 16 16 12 18 18 106.7785 121.6296 124.6538 109.7692 101.371 90.368 105.0742 94.0246 108.6673 111.004 95.3469 105.2084 105.2046 106.5152 109.7172 109.5443 105.1378 100.1414 100.7327 104.2494 97.6712 -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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 15 1 9 13 7 1 1 15 1 9 13 3 5 6 8 12 16 18 3 5 6 8 12 16 9 13 17 7 17 15 17 9 13 17 7 17 15 4 6 1 4 1 7 3 4 6 1 4 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.6016 -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 = 0.0 174.2039 174.2065 170.0392 170.4582 176.0734 169.9489 189.2853 181.3657 179.5486 171.3107 177.6774 179.7932 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 5 5 2 2 5 5 8 8 2 2 3 3 8 8 8 8 11 11 3 3 10 10 5 5 14 14 4 4 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 17 17 17 11 18 11 18 11 18 10 12 10 12 10 12 14 16 14 16 14 16 6 12 6 12 6 18 6 18 4 6 4 6 12 18 12 100.0556 -151.6975 -141.8105 -33.5637 -31.8814 76.3654 53.758 160.5996 -169.9139 -63.0722 -78.3424 28.4992 -83.9178 160.5475 150.6606 35.1259 48.8114 -66.7233 -70.3003 31.1004 35.9959 137.3966 75.7949 -29.5526 -172.2034 82.449 -96.8876 16.4204 150.4706 -96.2214 50.1024 149.8097 -59.3272 -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) -0.0145798434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8674,-1.5141,.6226;-1.191,-2.3386,.9989;.1123,-1.5148,.7593;.6823,2.8921,.8133;-1.372,.0095,1.3531;1.057,1.2737,-.6933;-.7532,-.8805,-2.0904;-.8817,-1.2023,-1.1776;1.803,-1.2802,.7944;2.1707,-2.06,.3669;-1.3479,-.127,-2.1568;1.8032,-.5887,.0888;-1.5732,.9117,1.6793;-2.4511,1.1028,1.3351;.0912,2.4662,.1855;-.5088,1.9189,.7407;1.526,.557,-1.1736;.8059,.0676,-1.6131; 0.000000 0.962339 0.000000 0.989253 1.560293 0.000000 4.674617 5.559061 4.443931 0.000000 1.763332 2.381493 2.208896 3.580617 0.000000 3.634104 4.578811 3.283070 2.242612 3.418462 0.000000 2.788311 3.444018 3.045060 4.972377 3.610029 3.141560 0.000000 1.827029 2.474649 2.199426 4.813878 2.848300 3.181773 0.976349 0.000000 2.686161 3.182127 1.707249 4.320156 3.472155 3.048293 3.875041 3.332056 0.000000 3.097362 3.431892 2.165212 5.190143 4.219717 3.671222 3.997276 3.526779 0.962381 0.000000 3.143165 3.856639 3.544279 4.696619 3.512552 3.144448 0.962209 1.527169 4.468501 4.741895 0.000000 2.876378 3.585442 2.041182 3.727935 3.469629 2.153421 3.371793 3.031319 0.987932 1.541736 3.896821 0.000000 2.738390 3.342602 3.094353 3.123944 0.980217 3.560602 4.253771 3.620549 4.121353 4.956786 3.980545 4.022553 0.000000 3.140590 3.680152 3.708669 3.645831 1.536214 4.055903 4.307010 3.753621 4.905889 5.683419 3.862982 4.744850 0.962112 0.000000 4.117286 5.038929 4.022185 0.961791 3.088567 1.768344 4.134336 4.032584 4.163664 4.984323 3.779118 3.503282 2.723549 3.105391 0.000000 3.453640 4.319477 3.489474 1.539827 2.183110 2.219036 3.988884 3.682428 3.947278 4.811521 3.644863 3.472531 1.740219 2.189062 0.983686 0.000000 3.639242 4.526141 3.166568 3.179965 3.883573 0.982012 2.846346 2.981973 2.706457 3.104384 3.113523 1.727160 4.227226 4.733784 2.747876 3.107963 0.000000 3.209339 4.074247 2.934878 3.725647 3.680292 1.537489 1.886094 2.156421 2.933745 3.210849 2.229857 2.078894 4.148727 4.513457 3.082026 3.270438 0.975343 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:.6806,1.7452,-.0288;1.0813,2.6075,-.1775;1.0057,1.1612,-.7581;-2.4325,-1.6539,-.8075;-1.0722,1.5912,-.1442;-.3338,-1.7444,-.0222;1.3138,-.0271,2.0285;1.1554,.6899,1.385;1.4541,-.0778,-1.8436;2.4158,-.0983,-1.8132;.4882,-.0851,2.5192;1.1727,-.8134,-1.2472;-2.0286,1.3823,-.1932;-2.3862,1.6896,.6455;-2.0533,-1.3331,.0161;-2.062,-.3533,-.0711;.6367,-1.8937,-.0108;.9411,-1.3584,.7455; 1.5602338 1.3509949 1.1872622 -19.12920 -19.12425 -19.12323 -19.12291 -19.12089 -19.11180 -1.02997 -1.01825 -1.01381 -1.01245 -1.00126 -0.99242 -0.54632 -0.53236 -0.52982 -0.52924 -0.52495 -0.52092 -0.43305 -0.42594 -0.40638 -0.39856 -0.39242 -0.37658 -0.33094 -0.32450 -0.32300 -0.32212 -0.32141 -0.31296 0.00858 0.05095 0.05808 0.05927 0.08781 0.10690 0.11703 0.12106 0.12243 0.14514 0.15290 0.15514 0.16917 0.16990 0.17304 0.17919 0.19485 0.20132 0.21372 0.22388 0.22959 0.24323 0.25299 0.25760 0.26254 0.26989 0.27264 0.28094 0.29377 0.29896 0.35764 0.37299 0.38059 0.41246 0.44185 0.46498 0.49814 0.51793 0.51973 0.53669 0.54569 0.56582 0.57849 0.59112 0.62334 0.64105 0.65190 0.65458 0.91749 0.93432 0.95502 0.96026 0.99008 0.99964 1.01099 1.01666 1.03012 1.03687 1.05054 1.05563 1.07910 1.08840 1.09290 1.10070 1.11679 1.13533 1.20665 1.23065 1.25308 1.27231 1.28383 1.29754 1.30904 1.33275 1.34251 1.36138 1.37817 1.39737 1.41918 1.42837 1.44276 1.46267 1.50403 1.51260 1.56586 1.59571 1.60039 1.61927 1.63413 1.67682 1.69971 1.72678 1.76139 1.77033 1.79905 1.83628 2.01750 2.02362 2.03170 2.04560 2.06305 2.26241 2.29352 2.31583 2.33864 2.34787 2.40079 2.44565 2.57279 2.59153 2.61282 2.63400 2.65070 2.70084 2.72925 2.73737 2.75543 2.76937 2.79407 2.82380 3.06159 3.07875 3.08688 3.10849 3.11477 3.12665 3.13134 3.13661 3.14848 3.16490 3.18509 3.21236 3.29761 3.30318 3.31456 3.33970 3.34518 3.36980 3.67771 3.68413 3.69633 3.73059 3.73538 3.77985 3.89997 3.90269 3.92041 3.92977 3.93657 3.95194 4.99594 5.00188 5.01088 5.03651 5.04207 5.05635 5.35431 5.38999 5.40979 5.41869 5.45737 5.47697 5.65059 5.65997 5.67164 5.68056 5.68791 5.74831 49.87506 49.88421 49.89579 49.91899 49.93177 49.97377 1-A. -0.0648 4.9843 0.6073 5.0215 -38.0181 -40.9920 -44.3650 5.8154 -7.4195 5.3133 3.1069 0.1330 -3.2399 5.8154 -7.4195 5.3133 13.0348 46.2566 15.7852 1.7218 7.0846 -22.3544 -17.3709 -0.6100 -2.1458 -18.0093 -527.3318 -447.9645 -381.1094 8.4666 -59.3403 54.2603 15.6449 -27.1467 1.5772 -161.7742 -160.3253 -131.8407 41.3973 -4.1820 4.2149 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:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; 0.000000 0.964870 0.000000 0.986810 1.566679 0.000000 4.658283 5.512454 4.392604 0.000000 1.785182 2.434022 2.313516 3.586545 0.000000 3.734030 4.685747 3.394926 2.319493 3.395950 0.000000 2.780809 3.463317 3.065501 5.066960 3.303485 3.193221 0.000000 1.817270 2.495496 2.232354 4.852825 2.555586 3.253435 0.980122 0.000000 2.734827 3.268456 1.766168 4.139246 3.620399 3.062876 3.910036 3.402750 0.000000 3.241067 3.621296 2.296292 5.031778 4.414735 3.727385 4.178328 3.750582 0.965186 0.000000 3.227617 3.911231 3.682909 5.074394 3.291137 3.426986 0.965049 1.544002 4.646715 5.026880 0.000000 2.916087 3.651922 2.102197 3.644974 3.548793 2.180363 3.379157 3.076062 0.987362 1.551278 4.076966 0.000000 2.763821 3.394022 3.208669 3.177345 0.982059 3.499945 3.889557 3.298642 4.289971 5.155776 3.687410 4.117331 0.000000 3.184233 3.763754 3.805086 3.798001 1.546971 3.930380 3.813472 3.341802 5.019775 5.830403 3.390090 4.763879 0.965147 0.000000 4.280135 5.187722 4.149605 0.965049 3.164307 1.810922 4.304323 4.185492 4.137972 5.002588 4.214188 3.518380 2.757335 3.207665 0.000000 3.597018 4.456303 3.629747 1.548389 2.258790 2.208460 3.987805 3.699543 4.000162 4.905858 3.852362 3.528852 1.774030 2.287795 0.984796 0.000000 3.684762 4.592866 3.249244 3.248880 3.803191 0.981862 2.826964 3.001323 2.750586 3.198031 3.285924 1.772493 4.117150 4.515540 2.789511 3.086507 0.000000 3.223684 4.117118 2.999956 3.775760 3.466107 1.548164 1.857435 2.160150 3.001530 3.390024 2.351351 2.136482 3.879995 4.122334 3.138139 3.197433 0.979454 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.061,1.5089,-.6189;1.5991,2.2052,-1.0146;1.3199,.6642,-1.0586;-2.5297,-1.4454,-.8993;-.7184,1.6297,-.5433;-.6763,-1.6063,.486;1.1065,.5692,1.998;1.1148,1.0314,1.1337;1.5359,-1.0186,-1.5493;2.4639,-1.2784,-1.4953;.3771,.9674,2.4886;1.1118,-1.404,-.7452;-1.6986,1.5944,-.4938;-1.9315,2.1129,.2862;-2.318,-1.0543,-.0428;-2.1295,-.1065,-.2324;.247,-1.8155,.7463;.5286,-1.0427,1.2781; 1.5309602 1.3503061 1.1725928 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.23D-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 -2.54953982e-02 1.96096113e+00 2.38910965e-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 -0.000579996 0.001315308 -0.001197099 -0.001504435 -0.002343883 0.001068853 0.000569192 -0.000481825 0.000448378 0.002208485 0.002253365 0.001894844 0.000540456 -0.003050825 -0.001163069 -0.000584305 0.001526953 0.000599262 0.002038142 -0.000730198 -0.002006771 -0.000274579 -0.001098277 0.003516057 0.000367520 0.000698469 0.002404077 0.001948784 -0.002846871 -0.000558894 -0.002377980 0.002328499 -0.001590351 0.000322538 0.001215448 -0.001021897 0.001099521 0.001518418 0.001759521 -0.003357836 0.001149747 -0.000307496 0.000178998 0.000818220 -0.002650609 -0.001501988 -0.001064739 0.001220261 0.002735862 0.000365643 -0.000740391 -0.001828378 -0.001573454 -0.001674674 0.003516057 0.001647622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877892179507 -458.877892296406 -0.000000116898 -458.877892296141 0.000000000265 -458.877892297940 -0.000000001799 -458.877892297972 -0.000000000032 -458.877892298 5 4.572890420321e+02 -1.674140147440e+03 4.634186065580e+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) PT13658.300S Fri Sep 30 02:54:37 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 -0.764750 0.342330 0.431600 0.312772 0.421037 0.422900 -0.678544 0.383501 -0.755205 0.318888 0.303509 0.426794 -0.726599 0.311467 -0.744426 0.421026 -0.797040 0.370741 -0.00000 -19.13165 -19.12479 -19.12394 -19.12344 -19.12164 -19.11176 -1.02788 -1.01581 -1.01224 -1.01070 -1.00132 -0.99154 -0.54781 -0.53263 -0.53139 -0.52971 -0.52548 -0.51984 -0.43287 -0.42332 -0.40345 -0.39409 -0.39133 -0.37512 -0.33262 -0.32532 -0.32361 -0.32162 -0.32128 -0.31293 0.00780 0.05027 0.05363 0.06231 0.08521 0.10751 0.11723 0.11964 0.12368 0.14739 0.15176 0.15319 0.16417 0.17111 0.17439 0.18371 0.18957 0.19934 0.21231 0.21267 0.23298 0.24386 0.24621 0.25150 0.26060 0.26295 0.27212 0.28076 0.28783 0.29210 0.34103 0.36423 0.38476 0.41418 0.43390 0.46556 0.48361 0.51199 0.52113 0.54078 0.54393 0.56234 0.57963 0.59917 0.61238 0.62700 0.64148 0.65113 0.92381 0.93962 0.94887 0.96390 0.98397 0.98982 1.00830 1.02425 1.03794 1.04928 1.05304 1.06156 1.07272 1.07628 1.08260 1.08957 1.11200 1.11561 1.22588 1.24818 1.25271 1.26767 1.27441 1.28000 1.29534 1.33387 1.33564 1.34594 1.37791 1.39172 1.41341 1.43784 1.44136 1.44472 1.49831 1.52150 1.57482 1.60234 1.61121 1.61760 1.63597 1.66932 1.70309 1.73597 1.74773 1.77288 1.79605 1.83266 2.02220 2.02597 2.02717 2.03850 2.05602 2.22057 2.28023 2.29482 2.30433 2.34583 2.37722 2.42865 2.54505 2.57183 2.58976 2.59427 2.60551 2.69274 2.70904 2.71529 2.74272 2.75219 2.77727 2.81646 3.06485 3.08067 3.08324 3.10078 3.10810 3.12170 3.13001 3.13658 3.14318 3.15748 3.18298 3.20578 3.29542 3.29886 3.31875 3.32348 3.33310 3.35753 3.68159 3.69413 3.69919 3.72371 3.72795 3.75768 3.88566 3.89800 3.90812 3.92175 3.92776 3.93562 4.98611 5.00118 5.00531 5.01705 5.03394 5.04913 5.34343 5.37288 5.39712 5.40228 5.45612 5.46982 5.63544 5.64452 5.66151 5.66840 5.68668 5.73695 49.86565 49.87875 49.89085 49.91021 49.92960 49.96020 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 -0.740780 0.347518 0.403610 0.310082 0.412361 0.415134 -0.694369 0.383167 -0.741604 0.321021 0.308666 0.411015 -0.715149 0.308024 -0.728179 0.408583 -0.797460 0.388361 -0.00000 6.33175267e-01 2.06777691e+00 -4.33829717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6094 5.2558 -1.1027 5.6062 -38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032 2.2170 1.3251 -3.5421 1.2806 -7.2705 7.4032 33.3194 38.6501 8.5448 5.4248 -1.1881 -26.8185 -11.8876 11.9636 -7.1701 -20.1507 -555.5695 -468.7854 -361.3604 -25.0830 -36.5399 24.7357 31.0762 -25.6793 9.1281 -137.4891 -157.8334 -137.6951 32.4562 -25.9848 11.2176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778923 6.599E-9 2.472E-5 4.6309718,3.0423863,-7.6733581,-1.3770709,4.0180447,-1.7027836 C01 [X(H12O6)] -1.5071761 -1.3999282 0.7958905 0.000005098 0.000034217 0.000029957 -0.000003063 0.000005837 0.000014111 -0.000046814 -0.000044772 -0.000041248 0.000011639 -0.000025083 0.000001795 0.000002113 0.000008792 -0.000012582 0.000000791 -0.000021445 0.000027606 -0.000001963 -0.000004116 0.000038247 -0.000007667 -0.000017535 -0.000029252 0.000069919 0.000019999 -0.000003329 -0.000031457 0.000001014 -0.000025152 0.000022491 0.000002176 -0.000023256 -0.000026849 -0.000007964 0.000025368 -0.000056226 -0.000012256 0.000025988 0.000003970 0.000002815 0.000000877 -0.000015807 0.000032909 0.000014215 0.000040868 -0.000015028 -0.000010794 0.000012875 0.000030698 -0.000035381 0.000020083 0.000009742 0.000002828 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:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-solo CONF24 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; Optimization 6Agua-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF24/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 5 6 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 15 17 8 11 18 10 12 17 14 16 16 18 0.9649 0.9868 1.7852 1.8173 1.7662 0.965 0.9821 1.8109 0.9819 0.9801 0.965 1.8574 0.9652 0.9874 1.7725 0.9651 1.774 0.9848 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 8 8 11 3 3 10 5 5 14 4 4 6 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 8 5 8 8 11 18 18 10 12 12 14 16 16 6 16 16 12 18 18 106.7785 121.6296 124.6538 109.7692 101.371 90.368 105.0742 94.0246 108.6673 111.004 95.3469 105.2084 105.2046 106.5152 109.7172 109.5443 105.1378 100.1414 100.7327 104.2494 97.6712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 1 9 13 7 1 1 15 1 9 13 7 3 5 6 8 12 16 18 3 5 6 8 12 16 18 9 13 17 7 17 15 17 9 13 17 7 17 15 17 4 6 1 4 1 7 3 4 6 1 4 1 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.6016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2039 174.2065 170.0392 170.4582 176.0734 169.9489 189.2853 181.3657 179.5486 171.3107 177.6774 179.7932 180.838 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 5 5 2 2 5 5 8 8 2 2 3 3 8 8 8 8 11 11 3 3 10 10 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 17 17 17 17 11 18 11 18 11 18 10 12 10 12 10 12 14 16 14 16 14 16 6 12 6 12 6 18 6 18 4 6 4 6 12 18 12 18 100.0556 -151.6975 -141.8105 -33.5637 -31.8814 76.3654 53.758 160.5996 -169.9139 -63.0722 -78.3424 28.4992 -83.9178 160.5475 150.6606 35.1259 48.8114 -66.7233 -70.3003 31.1004 35.9959 137.3966 75.7949 -29.5526 -172.2034 82.449 -96.8876 16.4204 150.4706 -96.2214 50.1024 149.8097 -59.3272 40.3802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00076 0.00108 0.00135 0.00182 0.00204 0.00299 0.00357 0.00424 0.00467 0.00626 0.00683 0.00847 0.00931 0.00980 0.01047 0.01131 0.01202 0.01238 0.01275 0.01349 0.01390 0.01548 0.01624 0.01674 0.01773 0.01840 0.01893 0.02010 0.02200 0.04372 0.05138 0.05495 0.06238 0.06539 0.06592 0.41840 0.42296 0.43874 0.44589 0.45216 0.46113 0.46780 0.52652 0.52653 0.52681 0.52714 0.52771 Angle between quadratic step and forces= 60.48 degrees. 1 2 3 0.01034716 0.00005862 0.00000000 0.00005026 0.00001089 0.00001089 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 A34 A35 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 1.82334 1.86480 3.37351 3.43414 3.33757 1.82368 1.85582 3.42215 1.85545 1.85216 1.82368 3.51004 1.82394 1.86584 3.34953 1.82386 3.35243 1.86100 1.85090 1.86364 2.12284 2.17562 1.91583 1.76926 1.57722 1.83389 1.64104 1.89660 1.93738 1.66412 1.83623 1.83617 1.85904 1.91493 1.91191 1.83500 1.74780 1.75812 1.81950 1.70468 2.96011 3.04043 3.04048 2.96774 2.97506 3.07306 2.96617 3.30365 3.16543 3.13371 2.98994 3.10106 3.13798 3.15622 1.74630 -2.64762 -2.47506 -0.58580 -0.55644 1.33283 0.93825 2.80299 -2.96556 -1.10082 -1.36733 0.49741 -1.46464 2.80208 2.62952 0.61306 0.85192 -1.16454 -1.22697 0.54280 0.62825 2.39802 1.32287 -0.51579 -3.00552 1.43901 -1.69101 0.28659 2.62621 -1.67938 0.87445 2.61467 -1.03546 0.70477 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00019 -0.00201 0.00348 0.00371 0.00003 0.00014 0.00000 0.00001 -0.00019 -0.00002 0.00003 0.00003 -0.00013 0.00121 -0.00000 0.00186 -0.00008 -0.00005 -0.00045 -0.00640 0.00177 0.00513 -0.00650 0.00739 0.00021 0.00306 0.00105 -0.00603 -0.00055 -0.00076 -0.00005 -0.00612 -0.00152 -0.00560 -0.00021 0.00092 -0.00220 0.00099 -0.00476 0.00253 0.00217 0.00397 -0.00406 0.00153 0.00062 -0.00088 0.00196 0.00002 0.00448 -0.00082 0.00311 -0.00105 -0.00624 -0.00832 -0.00687 -0.01420 -0.01275 -0.00841 -0.00697 0.01351 0.01142 0.00968 0.00759 0.01626 0.01417 -0.01455 -0.01031 -0.01343 -0.00920 -0.00952 -0.00528 0.01396 0.01047 0.01584 0.01234 -0.00911 -0.00907 -0.01587 -0.01583 0.01639 0.01069 0.02011 0.01441 -0.00681 -0.01153 -0.00558 -0.01030 0.00004 -0.00019 -0.00201 0.00348 0.00371 0.00003 0.00014 0.00000 0.00001 -0.00019 -0.00002 0.00003 0.00003 -0.00013 0.00120 -0.00000 0.00186 -0.00008 -0.00005 -0.00045 -0.00641 0.00178 0.00515 -0.00652 0.00740 0.00020 0.00304 0.00106 -0.00603 -0.00057 -0.00076 -0.00006 -0.00613 -0.00153 -0.00560 -0.00020 0.00091 -0.00218 0.00098 -0.00476 0.00252 0.00216 0.00395 -0.00408 0.00152 0.00060 -0.00090 0.00197 0.00001 0.00449 -0.00080 0.00311 -0.00106 -0.00625 -0.00831 -0.00686 -0.01419 -0.01274 -0.00843 -0.00698 0.01352 0.01143 0.00970 0.00761 0.01624 0.01415 -0.01453 -0.01030 -0.01343 -0.00919 -0.00953 -0.00529 0.01398 0.01046 0.01585 0.01234 -0.00911 -0.00907 -0.01587 -0.01583 0.01639 0.01069 0.02010 0.01440 -0.00681 -0.01154 -0.00558 -0.01031 1.82338 1.86461 3.37150 3.43763 3.34128 1.82371 1.85597 3.42215 1.85546 1.85198 1.82366 3.51008 1.82396 1.86571 3.35073 1.82386 3.35429 1.86092 1.85085 1.86319 2.11643 2.17740 1.92098 1.76274 1.58462 1.83409 1.64408 1.89766 1.93135 1.66354 1.83547 1.83611 1.85291 1.91340 1.90631 1.83480 1.74871 1.75593 1.82048 1.69992 2.96263 3.04259 3.04443 2.96366 2.97657 3.07366 2.96527 3.30562 3.16544 3.13820 2.98913 3.10416 3.13692 3.14997 1.73799 -2.65448 -2.48925 -0.59854 -0.56487 1.32585 0.95177 2.81442 -2.95586 -1.09321 -1.35109 0.51156 -1.47918 2.79178 2.61610 0.60387 0.84239 -1.16984 -1.21300 0.55327 0.64410 2.41036 1.31376 -0.52486 -3.02139 1.42318 -1.67462 0.29728 2.64631 -1.66498 0.86764 2.60313 -1.04104 0.69446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000015 0.038312 0.010351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.502163e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.5610443135 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) -0.0143426197 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964870 0.000000 0.986810 1.566679 0.000000 4.658283 5.512454 4.392604 0.000000 1.785182 2.434022 2.313516 3.586545 0.000000 3.734030 4.685747 3.394926 2.319493 3.395950 0.000000 2.780809 3.463317 3.065501 5.066960 3.303485 3.193221 0.000000 1.817270 2.495496 2.232354 4.852825 2.555586 3.253435 0.980122 0.000000 2.734827 3.268456 1.766168 4.139246 3.620399 3.062876 3.910036 3.402750 0.000000 3.241067 3.621296 2.296292 5.031778 4.414735 3.727385 4.178328 3.750582 0.965186 0.000000 3.227617 3.911231 3.682909 5.074394 3.291137 3.426986 0.965049 1.544002 4.646715 5.026880 0.000000 2.916087 3.651922 2.102197 3.644974 3.548793 2.180363 3.379157 3.076062 0.987362 1.551278 4.076966 0.000000 2.763821 3.394022 3.208669 3.177345 0.982059 3.499945 3.889557 3.298642 4.289971 5.155776 3.687410 4.117331 0.000000 3.184233 3.763754 3.805086 3.798001 1.546971 3.930380 3.813472 3.341802 5.019775 5.830403 3.390090 4.763879 0.965147 0.000000 4.280135 5.187722 4.149605 0.965049 3.164307 1.810922 4.304323 4.185492 4.137972 5.002588 4.214188 3.518380 2.757335 3.207665 0.000000 3.597018 4.456303 3.629747 1.548389 2.258790 2.208460 3.987805 3.699543 4.000162 4.905858 3.852362 3.528852 1.774030 2.287795 0.984796 0.000000 3.684762 4.592866 3.249244 3.248880 3.803191 0.981862 2.826964 3.001323 2.750586 3.198031 3.285924 1.772493 4.117150 4.515540 2.789511 3.086507 0.000000 3.223684 4.117118 2.999956 3.775760 3.466107 1.548164 1.857435 2.160150 3.001530 3.390024 2.351351 2.136482 3.879995 4.122334 3.138139 3.197433 0.979454 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.061,1.5089,-.6189;1.5991,2.2052,-1.0146;1.3199,.6642,-1.0586;-2.5297,-1.4454,-.8993;-.7184,1.6297,-.5433;-.6763,-1.6063,.486;1.1065,.5692,1.998;1.1148,1.0314,1.1337;1.5359,-1.0186,-1.5493;2.4639,-1.2784,-1.4953;.3771,.9674,2.4886;1.1118,-1.404,-.7452;-1.6986,1.5944,-.4938;-1.9315,2.1129,.2862;-2.318,-1.0543,-.0428;-2.1295,-.1065,-.2324;.247,-1.8155,.7463;.5286,-1.0427,1.2781; 1.5309602 1.3503061 1.1725928 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= 3.23D-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 -458.877892297963 -458.877892298 1 4.572890542830e+02 -1.674140147061e+03 4.634185939278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D+01 1.53D+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= 9.02D-01 1.62D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.32D-03 1.24D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.57D-05 5.93D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.64D-08 1.81D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.45D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.25D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.567 0.891 65.568 -1.545 0.825 63.093 60.154 0.692 60.606 -1.865 1.198 58.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2336.300S Fri Sep 30 02:59:29 2022 -19.13165 -19.12479 -19.12394 -19.12344 -19.12164 -19.11176 -1.02788 -1.01581 -1.01224 -1.01071 -1.00132 -0.99154 -0.54781 -0.53263 -0.53139 -0.52971 -0.52548 -0.51984 -0.43287 -0.42332 -0.40345 -0.39409 -0.39133 -0.37512 -0.33262 -0.32532 -0.32361 -0.32162 -0.32128 -0.31293 0.00780 0.05027 0.05363 0.06231 0.08521 0.10751 0.11723 0.11964 0.12368 0.14739 0.15176 0.15319 0.16417 0.17111 0.17439 0.18371 0.18957 0.19934 0.21231 0.21267 0.23298 0.24386 0.24621 0.25150 0.26060 0.26295 0.27212 0.28076 0.28782 0.29210 0.34103 0.36423 0.38476 0.41418 0.43390 0.46556 0.48361 0.51199 0.52113 0.54078 0.54393 0.56234 0.57963 0.59917 0.61238 0.62700 0.64148 0.65113 0.92381 0.93962 0.94887 0.96390 0.98397 0.98982 1.00830 1.02425 1.03794 1.04928 1.05304 1.06156 1.07272 1.07628 1.08260 1.08957 1.11200 1.11561 1.22588 1.24818 1.25271 1.26767 1.27441 1.28000 1.29534 1.33387 1.33564 1.34594 1.37791 1.39172 1.41341 1.43784 1.44136 1.44472 1.49831 1.52150 1.57482 1.60234 1.61121 1.61760 1.63597 1.66932 1.70309 1.73597 1.74773 1.77288 1.79605 1.83266 2.02220 2.02597 2.02717 2.03850 2.05602 2.22057 2.28023 2.29482 2.30433 2.34583 2.37722 2.42865 2.54505 2.57183 2.58976 2.59427 2.60551 2.69274 2.70904 2.71529 2.74272 2.75219 2.77727 2.81646 3.06485 3.08067 3.08324 3.10078 3.10810 3.12170 3.13001 3.13658 3.14318 3.15748 3.18298 3.20578 3.29542 3.29886 3.31875 3.32348 3.33310 3.35753 3.68159 3.69413 3.69919 3.72371 3.72795 3.75768 3.88566 3.89800 3.90812 3.92175 3.92776 3.93562 4.98611 5.00118 5.00531 5.01705 5.03394 5.04913 5.34343 5.37287 5.39712 5.40228 5.45612 5.46982 5.63544 5.64452 5.66151 5.66840 5.68668 5.73695 49.86565 49.87875 49.89085 49.91021 49.92960 49.96020 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 -0.740780 0.347518 0.403611 0.310082 0.412361 0.415134 -0.694368 0.383167 -0.741605 0.321021 0.308666 0.411015 -0.715150 0.308024 -0.728179 0.408583 -0.797460 0.388361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.010349 -0.002536 -0.009569 0.005235 -0.009514 0.006035 -0.00000 6.33176348e-01 2.06777628e+00 -4.33828521e-01 6.45669406e+01 8.91113631e-01 6.55676554e+01 -1.54522641e+00 8.24636903e-01 6.30927356e+01 -21.7332 -10.9787 -4.7465 -0.0006 0.0003 0.0010 26.3998 42.8265 50.5477 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 22.3467 42.4424 50.4555 62.6433 83.7412 172.1776 192.1957 195.3909 200.6936 219.8417 229.3075 237.6082 239.6939 250.8594 256.5019 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0.052351 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.557438e+06 5.746196 13.231106 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6094 5.2558 -1.1027 5.6062 -38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032 2.2170 1.3251 -3.5421 1.2806 -7.2705 7.4032 33.3194 38.6501 8.5447 5.4248 -1.1881 -26.8185 -11.8876 11.9636 -7.1701 -20.1507 -555.5692 -468.7853 -361.3603 -25.0831 -36.5399 24.7357 31.0763 -25.6793 9.1281 -137.4891 -157.8333 -137.6951 32.4562 -25.9849 11.2176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778923 6.571E-9 2.472E-5 0.1452555 0.1608069 -458.7170854 -458.7161412 -458.7748502 4.6309747,3.0423866,-7.6733612,-1.3770709,4.0180401,-1.7027821 C01 [X(H12O6)] -1.5071756 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-0.000004095 0.000038293 -0.000007675 -0.000017518 -0.000029319 0.000069910 0.000019963 -0.000003091 -0.000031414 0.000000885 -0.000025200 0.000022525 0.000002135 -0.000023247 -0.000026914 -0.000007766 0.000025154 -0.000056213 -0.000012183 0.000026040 0.000003934 0.000002836 0.000000840 -0.000015795 0.000032942 0.000014209 0.000040835 -0.000015058 -0.000010784 0.000012780 0.000030668 -0.000035315 0.000020169 0.000009793 0.000002854 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:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.5610443135 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) -0.0143426197 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964870 0.000000 0.986810 1.566679 0.000000 4.658283 5.512454 4.392604 0.000000 1.785182 2.434022 2.313516 3.586545 0.000000 3.734030 4.685747 3.394926 2.319493 3.395950 0.000000 2.780809 3.463317 3.065501 5.066960 3.303485 3.193221 0.000000 1.817270 2.495496 2.232354 4.852825 2.555586 3.253435 0.980122 0.000000 2.734827 3.268456 1.766168 4.139246 3.620399 3.062876 3.910036 3.402750 0.000000 3.241067 3.621296 2.296292 5.031778 4.414735 3.727385 4.178328 3.750582 0.965186 0.000000 3.227617 3.911231 3.682909 5.074394 3.291137 3.426986 0.965049 1.544002 4.646715 5.026880 0.000000 2.916087 3.651922 2.102197 3.644974 3.548793 2.180363 3.379157 3.076062 0.987362 1.551278 4.076966 0.000000 2.763821 3.394022 3.208669 3.177345 0.982059 3.499945 3.889557 3.298642 4.289971 5.155776 3.687410 4.117331 0.000000 3.184233 3.763754 3.805086 3.798001 1.546971 3.930380 3.813472 3.341802 5.019775 5.830403 3.390090 4.763879 0.965147 0.000000 4.280135 5.187722 4.149605 0.965049 3.164307 1.810922 4.304323 4.185492 4.137972 5.002588 4.214188 3.518380 2.757335 3.207665 0.000000 3.597018 4.456303 3.629747 1.548389 2.258790 2.208460 3.987805 3.699543 4.000162 4.905858 3.852362 3.528852 1.774030 2.287795 0.984796 0.000000 3.684762 4.592866 3.249244 3.248880 3.803191 0.981862 2.826964 3.001323 2.750586 3.198031 3.285924 1.772493 4.117150 4.515540 2.789511 3.086507 0.000000 3.223684 4.117118 2.999956 3.775760 3.466107 1.548164 1.857435 2.160150 3.001530 3.390024 2.351351 2.136482 3.879995 4.122334 3.138139 3.197433 0.979454 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.061,1.5089,-.6189;1.5991,2.2052,-1.0146;1.3199,.6642,-1.0586;-2.5297,-1.4454,-.8993;-.7184,1.6297,-.5433;-.6763,-1.6063,.486;1.1065,.5692,1.998;1.1148,1.0314,1.1337;1.5359,-1.0186,-1.5493;2.4639,-1.2784,-1.4953;.3771,.9674,2.4886;1.1118,-1.404,-.7452;-1.6986,1.5944,-.4938;-1.9315,2.1129,.2862;-2.318,-1.0543,-.0428;-2.1295,-.1065,-.2324;.247,-1.8155,.7463;.5286,-1.0427,1.2781; 1.5309602 1.3503061 1.1725928 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= 3.23D-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 -458.877892297962 -458.877892298 1 4.572890358650e+02 -1.674140142267e+03 4.634186075519e+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. PT59.900S Fri Sep 30 02:59:37 2022 -19.13165 -19.12479 -19.12394 -19.12344 -19.12164 -19.11176 -1.02788 -1.01581 -1.01224 -1.01070 -1.00132 -0.99154 -0.54781 -0.53263 -0.53139 -0.52971 -0.52548 -0.51984 -0.43287 -0.42332 -0.40345 -0.39409 -0.39133 -0.37512 -0.33262 -0.32532 -0.32361 -0.32162 -0.32128 -0.31293 0.00780 0.05027 0.05363 0.06231 0.08521 0.10751 0.11723 0.11964 0.12368 0.14739 0.15176 0.15319 0.16417 0.17111 0.17439 0.18371 0.18957 0.19934 0.21231 0.21267 0.23298 0.24386 0.24621 0.25150 0.26060 0.26295 0.27212 0.28076 0.28783 0.29210 0.34103 0.36423 0.38476 0.41418 0.43390 0.46556 0.48361 0.51199 0.52113 0.54078 0.54393 0.56234 0.57963 0.59917 0.61238 0.62701 0.64148 0.65113 0.92381 0.93962 0.94887 0.96390 0.98397 0.98982 1.00830 1.02425 1.03794 1.04928 1.05304 1.06156 1.07272 1.07628 1.08260 1.08957 1.11200 1.11561 1.22588 1.24818 1.25271 1.26767 1.27441 1.28000 1.29534 1.33387 1.33564 1.34594 1.37791 1.39172 1.41341 1.43784 1.44136 1.44472 1.49831 1.52150 1.57482 1.60234 1.61121 1.61760 1.63597 1.66932 1.70309 1.73597 1.74773 1.77288 1.79605 1.83266 2.02220 2.02597 2.02717 2.03850 2.05602 2.22057 2.28023 2.29482 2.30433 2.34583 2.37722 2.42865 2.54505 2.57183 2.58976 2.59427 2.60551 2.69274 2.70904 2.71529 2.74272 2.75219 2.77727 2.81646 3.06485 3.08067 3.08324 3.10078 3.10810 3.12170 3.13001 3.13658 3.14318 3.15748 3.18298 3.20578 3.29542 3.29886 3.31875 3.32348 3.33311 3.35753 3.68159 3.69413 3.69919 3.72371 3.72795 3.75768 3.88566 3.89800 3.90812 3.92175 3.92776 3.93562 4.98611 5.00118 5.00531 5.01705 5.03394 5.04913 5.34343 5.37288 5.39712 5.40228 5.45612 5.46982 5.63544 5.64452 5.66151 5.66840 5.68668 5.73695 49.86565 49.87875 49.89085 49.91021 49.92960 49.96020 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 -0.740780 0.347518 0.403610 0.310082 0.412361 0.415134 -0.694369 0.383167 -0.741603 0.321020 0.308666 0.411014 -0.715149 0.308024 -0.728179 0.408583 -0.797461 0.388361 -0.00000 1.6094 5.2558 -1.1027 5.6062 -38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032 2.2170 1.3251 -3.5421 1.2806 -7.2705 7.4032 33.3194 38.6501 8.5448 5.4248 -1.1881 -26.8185 -11.8876 11.9636 -7.1701 -20.1506 -555.5696 -468.7855 -361.3604 -25.0830 -36.5398 24.7357 31.0762 -25.6793 9.1281 -137.4892 -157.8334 -137.6952 32.4561 -25.9848 11.2176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778923 RMSD=9.960e-09 Dipole=-1.5071764,-1.399928,0.7958915 Quadrupole=4.6309699,3.042387,-7.6733569,-1.3770715,4.0180478,-1.7027843 PG=C01 [X(H12O6)] 0 -0.8082295567 -1.5808406868 0.7137375756 0 -1.134365831 -2.3908575653 1.1242027548 0 0.1730515869 -1.5837705393 0.8180105293 0 0.881435783 2.7397945916 1.1341492127 0 -1.4579222239 0.0213188761 1.1585523934 0 1.0775460332 1.3203527897 -0.6897955886 0 -0.8726700592 -0.8594582393 -1.9710997127 0 -0.9800094649 -1.174085841 -1.0490762994 0 1.9065197328 -1.2521742845 0.7510788022 0 2.38795055 -2.0013955012 0.3789547981 0 -1.6104038057 -0.2547657708 -2.1174372282 0 1.8459421101 -0.5933832837 0.0181342241 0 -1.7278473334 0.9419391276 1.3684047552 0 -2.5299908472 1.0940961763 0.8536979411 0 0.2949410368 2.542279256 0.3936550125 0 -0.4286544436 1.995526796 0.7774451188 0 1.4404937269 0.5904888684 -1.2371711233 0 0.647611398 0.1381829441 -1.5922599455 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.5610443135 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) -0.0143426197 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964870 0.000000 0.986810 1.566679 0.000000 4.658283 5.512454 4.392604 0.000000 1.785182 2.434022 2.313516 3.586545 0.000000 3.734030 4.685747 3.394926 2.319493 3.395950 0.000000 2.780809 3.463317 3.065501 5.066960 3.303485 3.193221 0.000000 1.817270 2.495496 2.232354 4.852825 2.555586 3.253435 0.980122 0.000000 2.734827 3.268456 1.766168 4.139246 3.620399 3.062876 3.910036 3.402750 0.000000 3.241067 3.621296 2.296292 5.031778 4.414735 3.727385 4.178328 3.750582 0.965186 0.000000 3.227617 3.911231 3.682909 5.074394 3.291137 3.426986 0.965049 1.544002 4.646715 5.026880 0.000000 2.916087 3.651922 2.102197 3.644974 3.548793 2.180363 3.379157 3.076062 0.987362 1.551278 4.076966 0.000000 2.763821 3.394022 3.208669 3.177345 0.982059 3.499945 3.889557 3.298642 4.289971 5.155776 3.687410 4.117331 0.000000 3.184233 3.763754 3.805086 3.798001 1.546971 3.930380 3.813472 3.341802 5.019775 5.830403 3.390090 4.763879 0.965147 0.000000 4.280135 5.187722 4.149605 0.965049 3.164307 1.810922 4.304323 4.185492 4.137972 5.002588 4.214188 3.518380 2.757335 3.207665 0.000000 3.597018 4.456303 3.629747 1.548389 2.258790 2.208460 3.987805 3.699543 4.000162 4.905858 3.852362 3.528852 1.774030 2.287795 0.984796 0.000000 3.684762 4.592866 3.249244 3.248880 3.803191 0.981862 2.826964 3.001323 2.750586 3.198031 3.285924 1.772493 4.117150 4.515540 2.789511 3.086507 0.000000 3.223684 4.117118 2.999956 3.775760 3.466107 1.548164 1.857435 2.160150 3.001530 3.390024 2.351351 2.136482 3.879995 4.122334 3.138139 3.197433 0.979454 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.061,1.5089,-.6189;1.5991,2.2052,-1.0146;1.3199,.6642,-1.0586;-2.5297,-1.4454,-.8993;-.7184,1.6297,-.5433;-.6763,-1.6063,.486;1.1065,.5692,1.998;1.1148,1.0314,1.1337;1.5359,-1.0186,-1.5493;2.4639,-1.2784,-1.4953;.3771,.9674,2.4886;1.1118,-1.404,-.7452;-1.6986,1.5944,-.4938;-1.9315,2.1129,.2862;-2.318,-1.0543,-.0428;-2.1295,-.1065,-.2324;.247,-1.8155,.7463;.5286,-1.0427,1.2781; 1.5309602 1.3503061 1.1725928 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= 3.23D-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 -458.877892297962 -458.877892298 1 4.572890358650e+02 -1.674140142267e+03 4.634186075519e+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 7.8241 158.46 0.0250 0.000 30 31 0.69224 -458.590361011 2 Singlet-A 7.9490 155.97 0.0343 0.000 26 31 -0.10065 28 31 0.24308 29 31 0.62963 3 Singlet-A 8.0180 154.63 0.0888 0.000 26 31 0.21305 27 31 -0.21758 28 31 0.58160 29 31 -0.17906 4 Singlet-A 8.0569 153.89 0.0194 0.000 26 31 -0.18439 27 31 0.59513 28 31 0.23671 29 31 -0.15735 5 Singlet-A 8.1034 153.00 0.1571 0.000 26 31 0.61460 27 31 0.25217 29 31 0.11370 6 Singlet-A 8.2716 149.89 0.1300 0.000 25 31 0.68214 7 Singlet-A 9.0018 137.73 0.0191 0.000 28 31 -0.14391 28 32 0.18956 28 33 0.25425 30 32 0.51516 30 33 0.25679 8 Singlet-A 9.0400 137.15 0.0273 0.000 26 32 -0.10770 27 32 -0.19437 27 33 0.13554 28 32 0.19520 29 32 -0.13748 30 32 -0.30250 30 33 0.47596 9 Singlet-A 9.1602 135.35 0.0305 0.000 24 31 -0.10530 26 32 0.11336 27 31 0.11722 27 32 0.26607 27 33 -0.17394 28 32 -0.16673 28 33 -0.22827 29 32 0.26541 29 33 -0.13419 29 34 0.11143 30 33 0.37081 10 Singlet-A 9.2016 134.74 0.0124 0.000 27 32 0.35885 28 32 0.25995 28 33 0.30839 29 33 -0.19735 30 32 -0.32000 30 33 -0.14864 11 Singlet-A 9.2326 134.29 0.0313 0.000 27 32 0.21725 27 33 -0.17374 28 32 -0.14077 28 33 0.12368 28 34 -0.15911 29 32 -0.16578 29 33 0.40232 29 34 -0.19029 30 33 0.13179 30 34 0.23285 12 Singlet-A 9.2715 133.73 0.0150 0.000 26 31 -0.12395 26 32 0.43106 26 33 -0.17911 26 35 0.11463 28 33 -0.12639 29 32 -0.38478 29 34 0.15301 29 35 -0.10338 30 34 -0.10910 13 Singlet-A 9.3395 132.75 0.0145 0.000 24 31 0.20248 25 32 0.29904 25 34 0.11445 26 33 0.27879 27 33 -0.23912 28 32 -0.15992 29 32 -0.16964 29 33 -0.19865 29 34 -0.13198 30 34 -0.21748 14 Singlet-A 9.3810 132.17 0.0008 0.000 26 33 0.19870 29 32 -0.11294 29 33 -0.31844 30 34 0.54029 15 Singlet-A 9.3863 132.09 0.0251 0.000 24 31 0.35736 25 32 -0.22999 25 34 -0.12027 26 32 0.18722 26 33 0.33801 27 32 0.12649 27 34 0.10712 28 32 0.21448 28 33 -0.19426 16 Singlet-A 9.4058 131.82 0.0083 0.000 25 32 0.22416 26 32 0.25367 27 32 -0.24785 27 33 -0.14288 28 32 0.27668 29 32 0.36036 29 34 -0.15730 30 34 0.10255 17 Singlet-A 9.4401 131.34 0.0059 0.000 24 31 0.16453 25 32 0.31165 26 32 -0.27326 26 33 -0.11428 26 34 0.11082 27 32 0.19492 28 32 0.18612 28 33 -0.31068 29 32 -0.11107 29 33 0.13461 30 34 0.15372 18 Singlet-A 9.4754 130.85 0.0449 0.000 24 31 0.29329 25 32 0.18227 26 32 0.20101 26 34 0.10386 27 33 0.40245 28 32 -0.26868 28 33 0.17634 29 32 0.11442 19 Singlet-A 9.5479 129.86 0.0452 0.000 24 31 0.17611 25 32 -0.10820 25 33 0.10433 27 32 -0.15710 27 33 -0.33208 27 34 -0.12117 28 33 0.18058 28 34 0.23786 29 33 0.11961 29 34 0.38057 30 34 0.13986 20 Singlet-A 9.5566 129.74 0.0070 0.000 24 31 -0.33739 25 32 0.19062 25 33 -0.10551 26 33 0.37918 27 33 0.12304 29 33 0.22625 29 34 0.25167 PT2134.400S Fri Sep 30 03:04:04 2022 -19.13165 -19.12479 -19.12394 -19.12344 -19.12164 -19.11176 -1.02788 -1.01581 -1.01224 -1.01070 -1.00132 -0.99154 -0.54781 -0.53263 -0.53139 -0.52971 -0.52548 -0.51984 -0.43287 -0.42332 -0.40345 -0.39409 -0.39133 -0.37512 -0.33262 -0.32532 -0.32361 -0.32162 -0.32128 -0.31293 0.00780 0.05027 0.05363 0.06231 0.08521 0.10751 0.11723 0.11964 0.12368 0.14739 0.15176 0.15319 0.16417 0.17111 0.17439 0.18371 0.18957 0.19934 0.21231 0.21267 0.23298 0.24386 0.24621 0.25150 0.26060 0.26295 0.27212 0.28076 0.28783 0.29210 0.34103 0.36423 0.38476 0.41418 0.43390 0.46556 0.48361 0.51199 0.52113 0.54078 0.54393 0.56234 0.57963 0.59917 0.61238 0.62701 0.64148 0.65113 0.92381 0.93962 0.94887 0.96390 0.98397 0.98982 1.00830 1.02425 1.03794 1.04928 1.05304 1.06156 1.07272 1.07628 1.08260 1.08957 1.11200 1.11561 1.22588 1.24818 1.25271 1.26767 1.27441 1.28000 1.29534 1.33387 1.33564 1.34594 1.37791 1.39172 1.41341 1.43784 1.44136 1.44472 1.49831 1.52150 1.57482 1.60234 1.61121 1.61760 1.63597 1.66932 1.70309 1.73597 1.74773 1.77288 1.79605 1.83266 2.02220 2.02597 2.02717 2.03850 2.05602 2.22057 2.28023 2.29482 2.30433 2.34583 2.37722 2.42865 2.54505 2.57183 2.58976 2.59427 2.60551 2.69274 2.70904 2.71529 2.74272 2.75219 2.77727 2.81646 3.06485 3.08067 3.08324 3.10078 3.10810 3.12170 3.13001 3.13658 3.14318 3.15748 3.18298 3.20578 3.29542 3.29886 3.31875 3.32348 3.33311 3.35753 3.68159 3.69413 3.69919 3.72371 3.72795 3.75768 3.88566 3.89800 3.90812 3.92175 3.92776 3.93562 4.98611 5.00118 5.00531 5.01705 5.03394 5.04913 5.34343 5.37288 5.39712 5.40228 5.45612 5.46982 5.63544 5.64452 5.66151 5.66840 5.68668 5.73695 49.86565 49.87875 49.89085 49.91021 49.92960 49.96020 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 -0.740780 0.347518 0.403610 0.310082 0.412361 0.415134 -0.694369 0.383167 -0.741603 0.321020 0.308666 0.411014 -0.715149 0.308024 -0.728179 0.408583 -0.797461 0.388361 0.00000 1.6094 5.2558 -1.1027 5.6062 -38.2582 -39.1501 -44.0174 1.2806 -7.2705 7.4032 2.2170 1.3251 -3.5421 1.2806 -7.2705 7.4032 33.3194 38.6501 8.5448 5.4248 -1.1881 -26.8185 -11.8876 11.9636 -7.1701 -20.1506 -555.5696 -468.7855 -361.3604 -25.0830 -36.5398 24.7357 31.0762 -25.6793 9.1281 -137.4892 -157.8334 -137.6952 32.4561 -25.9848 11.2176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778923 RMSD=9.960e-09 PG=C01 [X(H12O6)] 0 -0.8082295567 -1.5808406868 0.7137375756 0 -1.134365831 -2.3908575653 1.1242027548 0 0.1730515869 -1.5837705393 0.8180105293 0 0.881435783 2.7397945916 1.1341492127 0 -1.4579222239 0.0213188761 1.1585523934 0 1.0775460332 1.3203527897 -0.6897955886 0 -0.8726700592 -0.8594582393 -1.9710997127 0 -0.9800094649 -1.174085841 -1.0490762994 0 1.9065197328 -1.2521742845 0.7510788022 0 2.38795055 -2.0013955012 0.3789547981 0 -1.6104038057 -0.2547657708 -2.1174372282 0 1.8459421101 -0.5933832837 0.0181342241 0 -1.7278473334 0.9419391276 1.3684047552 0 -2.5299908472 1.0940961763 0.8536979411 0 0.2949410368 2.542279256 0.3936550125 0 -0.4286544436 1.995526796 0.7774451188 0 1.4404937269 0.5904888684 -1.2371711233 0 0.647611398 0.1381829441 -1.5922599455 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8082,-1.5808,.7137;-1.1344,-2.3909,1.1242;.1731,-1.5838,.818;.8814,2.7398,1.1341;-1.4579,.0213,1.1586;1.0775,1.3204,-.6898;-.8727,-.8595,-1.9711;-.98,-1.1741,-1.0491;1.9065,-1.2522,.7511;2.388,-2.0014,.379;-1.6104,-.2548,-2.1174;1.8459,-.5934,.0181;-1.7278,.9419,1.3684;-2.53,1.0941,.8537;.2949,2.5423,.3937;-.4287,1.9955,.7774;1.4405,.5905,-1.2372;.6476,.1382,-1.5923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.5610443135 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) -0.0143426197 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964870 0.000000 0.986810 1.566679 0.000000 4.658283 5.512454 4.392604 0.000000 1.785182 2.434022 2.313516 3.586545 0.000000 3.734030 4.685747 3.394926 2.319493 3.395950 0.000000 2.780809 3.463317 3.065501 5.066960 3.303485 3.193221 0.000000 1.817270 2.495496 2.232354 4.852825 2.555586 3.253435 0.980122 0.000000 2.734827 3.268456 1.766168 4.139246 3.620399 3.062876 3.910036 3.402750 0.000000 3.241067 3.621296 2.296292 5.031778 4.414735 3.727385 4.178328 3.750582 0.965186 0.000000 3.227617 3.911231 3.682909 5.074394 3.291137 3.426986 0.965049 1.544002 4.646715 5.026880 0.000000 2.916087 3.651922 2.102197 3.644974 3.548793 2.180363 3.379157 3.076062 0.987362 1.551278 4.076966 0.000000 2.763821 3.394022 3.208669 3.177345 0.982059 3.499945 3.889557 3.298642 4.289971 5.155776 3.687410 4.117331 0.000000 3.184233 3.763754 3.805086 3.798001 1.546971 3.930380 3.813472 3.341802 5.019775 5.830403 3.390090 4.763879 0.965147 0.000000 4.280135 5.187722 4.149605 0.965049 3.164307 1.810922 4.304323 4.185492 4.137972 5.002588 4.214188 3.518380 2.757335 3.207665 0.000000 3.597018 4.456303 3.629747 1.548389 2.258790 2.208460 3.987805 3.699543 4.000162 4.905858 3.852362 3.528852 1.774030 2.287795 0.984796 0.000000 3.684762 4.592866 3.249244 3.248880 3.803191 0.981862 2.826964 3.001323 2.750586 3.198031 3.285924 1.772493 4.117150 4.515540 2.789511 3.086507 0.000000 3.223684 4.117118 2.999956 3.775760 3.466107 1.548164 1.857435 2.160150 3.001530 3.390024 2.351351 2.136482 3.879995 4.122334 3.138139 3.197433 0.979454 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.061,1.5089,-.6189;1.5991,2.2052,-1.0146;1.3199,.6642,-1.0586;-2.5297,-1.4454,-.8993;-.7184,1.6297,-.5433;-.6763,-1.6063,.486;1.1065,.5692,1.998;1.1148,1.0314,1.1337;1.5359,-1.0186,-1.5493;2.4639,-1.2784,-1.4953;.3771,.9674,2.4886;1.1118,-1.404,-.7452;-1.6986,1.5944,-.4938;-1.9315,2.1129,.2862;-2.318,-1.0543,-.0428;-2.1295,-.1065,-.2324;.247,-1.8155,.7463;.5286,-1.0427,1.2781; 1.5309602 1.3503061 1.1725928 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= 2.00D-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 -458.882623104320 -458.894313935977 -0.011690831657 -458.894369376767 -0.000055440790 -458.894380154042 -0.000010777274 -458.894386215914 -0.000006061872 -458.894386256217 -0.000000040303 -458.894386267894 -0.000000011677 -458.894386268092 -0.000000000198 -458.894386268 8 4.572489257276e+02 -1.674259790069e+03 4.635618715210e+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. PT683.400S Fri Sep 30 03:05:30 2022 -19.13131 -19.12461 -19.12375 -19.12317 -19.12140 -19.11152 -1.02692 -1.01475 -1.01116 -1.00953 -1.00024 -0.99033 -0.54672 -0.53152 -0.53019 -0.52854 -0.52429 -0.51865 -0.43287 -0.42344 -0.40368 -0.39426 -0.39156 -0.37542 -0.33288 -0.32560 -0.32375 -0.32190 -0.32150 -0.31314 0.00684 0.04854 0.05197 0.06099 0.08343 0.10583 0.11620 0.11875 0.12250 0.14631 0.15055 0.15201 0.16265 0.16917 0.17285 0.18102 0.18721 0.19553 0.20941 0.21076 0.22771 0.24020 0.24178 0.24660 0.25701 0.25834 0.26936 0.27871 0.28502 0.28977 0.32717 0.34984 0.37000 0.39090 0.41520 0.44840 0.46554 0.49113 0.49989 0.51090 0.51922 0.52724 0.54552 0.54991 0.55482 0.57218 0.58104 0.60660 0.61645 0.62681 0.63204 0.65149 0.66494 0.68498 0.69176 0.71433 0.72944 0.75564 0.75860 0.77784 0.78468 0.81245 0.82628 0.84000 0.84742 0.86609 0.87074 0.87885 0.88707 0.90127 0.91624 0.93034 0.94235 0.95334 0.95596 0.96521 0.97102 0.98860 1.00356 1.01805 1.02593 1.03312 1.05482 1.05679 1.06412 1.08294 1.09426 1.09635 1.10096 1.10562 1.12966 1.13429 1.14875 1.18137 1.18833 1.19862 1.22171 1.22889 1.24875 1.26392 1.30040 1.31473 1.32362 1.33450 1.35016 1.37184 1.37902 1.39265 1.42887 1.44724 1.45159 1.49126 1.50104 1.53411 1.54754 1.56497 1.57802 1.58987 1.59075 1.61615 1.63729 1.64852 1.69170 1.71338 1.76727 1.82514 1.83668 1.87054 1.89520 2.00528 2.02729 2.09164 2.18300 2.20785 2.21802 2.25152 2.28255 2.34680 2.66361 2.69304 2.70762 2.73128 2.74764 2.75122 2.78059 2.80286 2.82161 2.87316 2.89082 2.95975 3.09201 3.11656 3.12708 3.13799 3.16231 3.16825 3.20661 3.21750 3.24893 3.26702 3.28382 3.30494 3.32289 3.33664 3.35548 3.36903 3.38635 3.40587 3.42045 3.46118 3.46983 3.47613 3.49143 3.50522 3.51103 3.51701 3.53783 3.55423 3.58230 3.62586 3.76530 3.78426 3.82427 3.85136 3.87632 3.94341 4.00831 4.02572 4.03070 4.04595 4.07479 4.11369 4.14966 4.15709 4.16600 4.18459 4.21127 4.22699 4.30452 4.30791 4.31871 4.35602 4.39216 4.43143 4.62080 4.63592 4.64268 4.64818 4.66340 4.75616 4.82600 4.84270 4.85968 4.87516 4.88286 4.89740 5.01499 5.02542 5.02713 5.03954 5.06942 5.12752 5.14805 5.15020 5.17071 5.19416 5.21668 5.24775 5.27086 5.28292 5.28900 5.29411 5.31024 5.32487 5.34191 5.34830 5.36659 5.37691 5.38957 5.40775 5.41277 5.43258 5.45267 5.45899 5.46455 5.55150 5.57189 5.58318 5.58965 5.59140 5.59873 5.61496 5.64090 5.66959 5.68838 5.70191 5.73808 5.74920 5.78345 5.79168 5.82134 5.85553 5.90966 5.92288 6.92110 6.92991 6.96277 6.97327 6.99425 7.00418 7.00683 7.01177 7.03642 7.07228 7.08541 7.14319 14.35607 14.36278 14.37302 14.37772 14.38077 14.38822 14.38935 14.39482 14.40099 14.40997 14.41347 14.43177 14.44666 14.46062 14.46291 14.47245 14.48119 14.49747 14.66523 14.66670 14.67731 14.68384 14.68638 14.70477 15.05576 15.06229 15.06630 15.07057 15.07419 15.08233 50.00004 50.00466 50.01739 50.02029 50.05296 50.06647 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 -0.723025 0.301093 0.446937 0.289750 0.467552 0.453478 -0.730478 0.435836 -0.798846 0.292382 0.283840 0.496908 -0.766216 0.289261 -0.780790 0.487550 -0.875381 0.430151 -0.00000 1.5659 5.0499 -1.0974 5.3998 -37.8420 -38.7853 -43.3504 1.2680 -7.0210 7.0557 2.1505 1.2073 -3.3578 1.2680 -7.0210 7.0557 32.2611 36.9286 8.2056 5.0878 -1.2241 -25.8012 -11.1808 11.4424 -6.9666 -19.6944 -552.1433 -465.4944 -356.3163 -24.2844 -35.6742 24.8334 28.7273 -24.2747 9.2370 -136.3461 -155.2889 -137.0055 31.0371 -25.4189 10.3846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943863 RMSD=8.650e-09 Dipole=-1.44071,-1.3545891,0.7763889 Quadrupole=4.3803401,2.9617956,-7.3421357,-1.3338176,3.8648068,-1.6740382 PG=C01[X(H12O6)] 0 -0.8082295567 -1.5808406868 0.7137375756 0 -1.134365831 -2.3908575653 1.1242027548 0 0.1730515869 -1.5837705393 0.8180105293 0 0.881435783 2.7397945916 1.1341492127 0 -1.4579222239 0.0213188761 1.1585523934 0 1.0775460332 1.3203527897 -0.6897955886 0 -0.8726700592 -0.8594582393 -1.9710997127 0 -0.9800094649 -1.174085841 -1.0490762994 0 1.9065197328 -1.2521742845 0.7510788022 0 2.38795055 -2.0013955012 0.3789547981 0 -1.6104038057 -0.2547657708 -2.1174372282 0 1.8459421101 -0.5933832837 0.0181342241 0 -1.7278473334 0.9419391276 1.3684047552 0 -2.5299908472 1.0940961763 0.8536979411 0 0.2949410368 2.542279256 0.3936550125 0 -0.4286544436 1.995526796 0.7774451188 0 1.4404937269 0.5904888684 -1.2371711233 0 0.647611398 0.1381829441 -1.5922599455