Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-solo CONF24 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:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8586,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212863/Gau-15306.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212863/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF24 #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 CONF24 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 1 3 4 5 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 17 8 11 18 10 12 17 14 16 16 18 0.9585 0.9976 1.7643 2.0445 1.6239 0.9575 0.9795 0.9717 0.9666 0.9622 1.9877 0.9586 0.9945 1.657 0.9587 1.7305 0.9818 0.9718 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 1 3 3 10 5 5 14 4 6 6 12 7 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 17 17 17 18 3 5 8 5 8 8 11 18 18 7 10 12 12 14 16 16 16 12 18 18 17 106.8114 119.8096 126.8217 106.8696 98.4351 95.084 104.5691 97.0917 89.4833 161.5355 117.2297 101.1743 105.6876 105.3127 102.683 110.6589 106.5858 107.1219 101.7184 102.2315 149.3662 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 1 1 9 13 1 1 9 13 3 5 12 16 3 5 12 16 9 13 17 15 9 13 17 15 4 6 5 7 4 6 5 7 -1 -1 -1 -1 -2 -2 -2 -2 171.8174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1731 172.1585 170.0214 182.9245 172.292 188.8841 178.7679 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 2 2 5 5 8 8 2 2 3 3 8 8 2 3 5 11 18 8 11 3 3 10 10 5 14 6 12 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 17 17 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 18 18 17 17 17 17 15 15 18 18 10 12 10 12 10 12 14 16 14 16 14 16 7 7 7 1 1 17 17 6 18 6 18 4 4 7 7 47.4424 160.4384 178.2845 -68.7194 -85.3817 27.6143 -62.1394 -175.2832 173.7129 60.5691 74.6784 -38.4654 -162.0469 -43.6045 64.3174 -63.0102 28.3046 -56.9602 47.6579 64.0254 -40.874 -175.7777 79.3228 -167.103 82.6485 -35.8836 74.7642 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 312 210 298.6829342593 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 27 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00140 0.00396 0.00442 0.00680 0.00844 0.00901 0.01116 0.01339 0.01785 0.02235 0.02415 0.02628 0.03344 0.04002 0.04288 0.04738 0.05178 0.06080 0.06437 0.06648 0.07112 0.07424 0.07986 0.08739 0.09074 0.09680 0.10940 0.11350 0.12067 0.12888 0.16008 0.16871 0.21568 0.28174 0.46080 0.48265 0.49403 0.51181 0.52578 0.53025 0.53668 0.54913 0.55754 0.55791 0.55986 0.56820 3.39830 -8.48579972e-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 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 1.81716 1.87735 3.40257 3.78368 3.17910 1.81648 1.85265 1.83529 1.83460 1.83174 3.65567 1.81551 1.87628 3.20673 1.81618 3.33505 1.85785 1.84677 1.86668 2.15845 2.15202 1.86403 1.76311 1.60847 1.82331 1.75006 1.54546 2.79912 2.23959 1.81081 1.86752 1.85860 1.87071 2.16420 1.86656 1.91562 1.77231 1.78498 2.60074 2.90204 2.91690 2.95229 2.88589 3.16936 3.06718 3.27288 3.21317 0.49763 2.65247 2.87128 -1.25707 -1.78551 0.36933 -0.53365 -2.84520 -2.74511 1.22653 1.77687 -0.53468 -2.77864 -0.70337 1.17424 -1.12341 0.46756 -1.07060 0.75225 1.22309 -0.61177 -2.69276 1.75557 3.00893 0.89932 -0.64802 1.33159 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00035 0.00011 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00051 -0.00001 0.00002 -0.00025 -0.00002 -0.00024 -0.00001 0.00002 0.00009 -0.00004 -0.00011 -0.00001 -0.00005 0.00011 0.00002 -0.00016 0.00002 0.00009 -0.00029 -0.00001 -0.00002 -0.00000 0.00018 0.00025 0.00004 0.00006 0.00005 0.00002 0.00034 -0.00010 -0.00009 -0.00011 0.00010 -0.00000 -0.00005 -0.00008 0.00010 0.00032 0.00002 0.00033 0.00004 0.00043 0.00013 0.00098 0.00051 0.00086 0.00039 0.00089 0.00042 -0.00033 -0.00032 -0.00031 -0.00003 -0.00005 0.00029 0.00031 0.00008 0.00001 -0.00029 -0.00035 0.00040 -0.00002 -0.00007 0.00002 -0.00000 -0.00001 -0.00036 0.00004 0.00006 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00017 0.00000 0.00003 -0.00020 0.00000 -0.00015 0.00000 -0.00000 0.00007 -0.00028 0.00026 0.00008 0.00004 -0.00013 0.00005 -0.00011 0.00005 0.00003 -0.00015 -0.00007 -0.00002 -0.00001 0.00014 0.00002 0.00003 0.00006 -0.00001 0.00005 0.00014 0.00004 0.00006 0.00008 -0.00014 0.00012 -0.00029 0.00010 -0.00026 0.00090 0.00058 0.00068 0.00037 0.00056 0.00025 -0.00016 -0.00018 -0.00020 -0.00022 -0.00019 -0.00021 -0.00042 -0.00014 -0.00009 0.00000 0.00004 0.00009 0.00014 -0.00011 -0.00013 -0.00040 -0.00042 0.00040 0.00034 -0.00005 0.00002 -0.00002 -0.00003 -0.00071 0.00015 0.00008 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00068 -0.00001 0.00004 -0.00045 -0.00001 -0.00039 -0.00001 0.00002 0.00016 -0.00032 0.00015 0.00007 -0.00001 -0.00002 0.00007 -0.00027 0.00007 0.00012 -0.00043 -0.00008 -0.00004 -0.00001 0.00032 0.00027 0.00007 0.00011 0.00004 0.00006 0.00049 -0.00006 -0.00003 -0.00004 -0.00004 0.00012 -0.00035 0.00002 -0.00015 0.00121 0.00060 0.00102 0.00041 0.00099 0.00038 0.00082 0.00033 0.00066 0.00017 0.00070 0.00021 -0.00075 -0.00046 -0.00039 -0.00003 -0.00001 0.00038 0.00045 -0.00003 -0.00011 -0.00069 -0.00077 0.00080 0.00031 -0.00012 0.00004 1.81714 1.87732 3.40185 3.78383 3.17918 1.81646 1.85269 1.83526 1.83457 1.83171 3.65499 1.81551 1.87632 3.20628 1.81617 3.33466 1.85784 1.84679 1.86684 2.15813 2.15216 1.86410 1.76310 1.60845 1.82338 1.74979 1.54553 2.79924 2.23915 1.81073 1.86748 1.85859 1.87103 2.16446 1.86663 1.91573 1.77235 1.78505 2.60122 2.90198 2.91686 2.95225 2.88585 3.16948 3.06683 3.27290 3.21302 0.49884 2.65307 2.87230 -1.25666 -1.78452 0.36971 -0.53283 -2.84487 -2.74445 1.22670 1.77757 -0.53447 -2.77939 -0.70383 1.17385 -1.12344 0.46754 -1.07023 0.75270 1.22306 -0.61188 -2.69345 1.75480 3.00972 0.89964 -0.64814 1.33162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001623 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.830832e-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 1 3 4 5 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 17 8 11 18 10 12 17 14 16 16 18 0.9616 0.9935 1.8006 2.0022 1.6823 0.9612 0.9804 0.9712 0.9708 0.9693 1.9345 0.9607 0.9929 1.6969 0.9611 1.7648 0.9831 0.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 3 3 10 5 5 14 4 6 6 12 7 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 17 17 17 18 3 5 8 5 8 8 11 18 18 7 10 12 12 14 16 16 16 12 18 18 17 106.9531 123.6702 123.3015 106.8012 101.0187 92.1583 104.4679 100.2712 88.5483 160.3779 128.3188 103.7519 107.0007 106.4898 107.1836 123.9993 106.9461 109.7569 101.5461 102.2719 149.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 13 1 1 9 3 5 12 16 3 5 12 9 13 17 15 9 13 17 4 6 5 7 4 6 5 -1 -1 -1 -1 -2 -2 -2 166.2746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1259 169.1538 165.3492 181.5909 175.7364 187.5222 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 2 2 5 5 8 8 2 2 3 3 8 8 2 3 5 11 18 8 11 3 3 10 10 5 14 6 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 17 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 18 18 17 17 17 17 15 15 18 10 12 10 12 10 12 14 16 14 16 14 16 7 7 7 1 1 17 17 6 18 6 18 4 4 7 28.5122 151.9751 164.5124 -72.0247 -102.3021 21.1608 -30.5758 -163.0179 -157.283 70.275 101.8071 -30.6349 -159.2043 -40.3003 67.2792 -64.3665 26.789 -61.3409 43.1008 70.0779 -35.0516 -154.2836 100.5869 172.3987 51.5274 -37.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0148211517 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:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8585,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; 0.000000 0.958505 0.000000 0.997639 1.570716 0.000000 4.809385 5.730691 4.832044 0.000000 1.764324 2.390176 2.264884 3.721155 0.000000 3.784026 4.715006 3.378171 2.565087 3.668438 0.000000 2.977134 3.692065 3.207461 4.035955 3.526448 2.942879 0.000000 2.044472 2.729016 2.402818 4.231473 2.816382 3.129802 0.966641 0.000000 2.614459 3.105505 1.623919 5.072025 3.488376 3.063377 3.955464 3.438252 0.000000 3.193419 3.512773 2.231686 5.904451 4.335121 3.693773 4.350568 3.879882 0.958553 0.000000 3.263188 4.076273 3.542310 3.198178 3.300759 2.667612 0.962166 1.525802 4.283843 4.833071 0.000000 2.922931 3.619326 2.062060 4.396307 3.573429 2.153573 3.462056 3.164438 0.994499 1.556718 3.706097 0.000000 2.728930 3.356697 3.161848 3.192204 0.979491 3.800077 3.971634 3.431458 4.191092 5.094550 3.514148 4.143503 0.000000 3.120284 3.624046 3.766707 3.587142 1.540949 4.475051 4.129524 3.616354 4.978245 5.839325 3.632067 4.930607 0.958716 0.000000 3.924065 4.860105 3.956021 0.957549 3.028742 1.933812 3.151659 3.291803 4.294498 5.110474 2.374646 3.635986 2.702763 3.155010 0.000000 3.367066 4.250949 3.515983 1.554886 2.167603 2.464108 3.324495 3.187294 4.095223 4.984086 2.628123 3.641980 1.730543 2.254903 0.981849 0.000000 3.750148 4.609038 3.200072 3.523849 4.069899 0.971716 2.866914 3.051169 2.638400 3.059837 2.907606 1.656983 4.400316 5.076482 2.834955 3.278025 0.000000 3.462850 4.297747 3.095895 3.718953 3.974867 1.507364 1.987675 2.315095 2.937347 3.283243 2.200482 2.090985 4.382694 4.916419 2.914299 3.340555 0.971772 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:.3545,1.7762,.6426;.6247,2.64,.9581;1.0749,1.4535,.0325;-2.2556,-1.8361,-1.1655;-1.1706,1.5972,-.2262;.2797,-1.7245,-.7922;.0358,-.8505,2.0073;.1262,.0797,1.7606;2.1229,.7162,-.9651;3.0472,.7205,-.7113;-.7799,-1.1351,1.584;1.8276,-.2304,-.8893;-2.0135,1.3012,-.6278;-2.6911,1.524,.0127;-1.6145,-1.3719,-.6266;-1.806,-.4141,-.7257;1.1966,-1.7044,-.4711;1.0681,-1.6088,.4874; 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0.000000 0.961597 0.000000 0.993451 1.571217 0.000000 4.894702 5.813953 5.016897 0.000000 1.800560 2.467087 2.294136 3.814126 0.000000 3.897905 4.829665 3.531733 2.705592 3.750308 0.000000 2.934849 3.620455 3.197342 3.736611 3.434789 2.897477 0.000000 2.002236 2.654773 2.399220 4.060161 2.742719 3.167706 0.970827 0.000000 2.657623 3.193579 1.682305 5.263918 3.482118 3.120332 3.950194 3.464898 0.000000 3.383963 3.748934 2.399459 6.123810 4.400468 3.786402 4.594159 4.150006 0.960729 0.000000 3.223438 4.020152 3.523157 2.816337 3.183394 2.583661 0.969317 1.533718 4.229344 4.986390 0.000000 2.980753 3.694895 2.147117 4.607942 3.603498 2.221924 3.454988 3.199337 0.992885 1.570550 3.662917 0.000000 2.763195 3.442728 3.170547 3.268240 0.980379 3.811743 3.867025 3.359061 4.115757 5.065417 3.375540 4.106585 0.000000 3.257700 3.757735 3.845832 3.789194 1.555543 4.699435 4.395950 3.864969 4.967876 5.901430 3.894813 5.016910 0.961083 0.000000 3.983240 4.916169 4.082287 0.961242 3.080052 2.029867 2.927928 3.169290 4.386245 5.255449 2.071601 3.755085 2.725884 3.384151 0.000000 3.489255 4.384058 3.687157 1.562509 2.257899 2.560132 3.178596 3.126797 4.206238 5.140642 2.400305 3.777040 1.764834 2.436234 0.983132 0.000000 3.798137 4.653231 3.291789 3.625698 4.091422 0.971191 2.817572 3.062674 2.673377 3.169845 2.833747 1.696927 4.360334 5.255831 2.884750 3.340918 0.000000 3.470076 4.285540 3.150025 3.681412 3.956594 1.509374 1.934497 2.313986 2.973512 3.487163 2.141691 2.130631 4.320047 5.129438 2.873060 3.340496 0.977269 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:.6428,1.6968,.7676;1.0291,2.4535,1.218;1.3503,1.315,.184;-2.643,-1.5132,-.9227;-.8582,1.7842,-.2229;.0459,-1.8024,-.8425;-.2604,-.8638,1.8816;.0076,.0557,1.7227;2.264,.3919,-.8852;3.2164,.2668,-.9006;-1.0583,-.9799,1.3437;1.8535,-.5104,-.8283;-1.6677,1.601,-.7449;-2.3296,2.2337,-.4527;-1.8437,-1.1134,-.5686;-1.9051,-.1477,-.7425;.9332,-1.8868,-.4567;.7458,-1.7609,.4941; 1.6267750 1.4679829 1.1428070 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= 5.45D-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 -5.08530849e-01 9.78914105e-01 2.00533659e-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 -0.001037091 0.003180760 -0.002320694 -0.001487469 -0.002870750 0.000939028 0.000768341 -0.001366854 0.000828431 0.000154875 0.003837539 0.000368961 -0.000319210 -0.002745274 -0.000285157 -0.001188758 0.002949782 0.000473816 0.003056287 -0.001071970 -0.002614545 -0.001645180 -0.002567464 0.003741441 -0.001096089 0.000377538 0.001826836 0.002827735 -0.002534121 -0.000352684 -0.001154454 0.004291263 0.001194780 0.001643196 0.000578842 -0.001000306 0.002419189 0.002130179 0.000217651 -0.003802364 0.000225978 0.000669412 0.002350254 -0.003426185 -0.004178540 -0.001541137 0.000052741 0.002685371 0.001899265 -0.000321629 0.000858095 -0.001847391 -0.000720373 -0.003051896 0.004291263 0.002092583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842170834552 -458.842171929840 -0.000001095288 -458.842171937314 -0.000000007474 -458.842171940635 -0.000000003321 -458.842171941806 -0.000000001171 -458.842171941816 -0.000000000010 -458.842171942 6 4.573777539085e+02 -1.682095899468e+03 4.675894014320e+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) PT4786.300S Fri Sep 30 02:24:40 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 -0.760736 0.296999 0.429428 0.297176 0.387266 0.346918 -0.588384 0.345069 -0.697759 0.269928 0.286403 0.428314 -0.640881 0.258086 -0.749152 0.417439 -0.641336 0.315222 -0.00000 -19.14585 -19.13783 -19.13536 -19.12642 -19.11224 -19.10870 -1.03969 -1.02912 -1.02078 -1.01385 -1.00321 -0.99247 -0.56682 -0.55646 -0.54587 -0.53689 -0.51981 -0.51493 -0.44444 -0.43102 -0.40266 -0.39936 -0.38727 -0.36601 -0.34368 -0.33739 -0.32815 -0.32449 -0.31379 -0.29971 -0.00489 0.02540 0.03689 0.05234 0.07578 0.09440 0.11457 0.11780 0.11926 0.13069 0.14552 0.14742 0.15491 0.16543 0.17437 0.18901 0.19391 0.21155 0.21705 0.22457 0.22765 0.23004 0.24522 0.24977 0.25162 0.26221 0.26603 0.27839 0.28539 0.30124 0.30590 0.32891 0.36574 0.41864 0.44093 0.46484 0.48755 0.50312 0.50900 0.51835 0.53733 0.54926 0.56629 0.58896 0.59603 0.60870 0.61800 0.63682 0.90801 0.92011 0.94978 0.96155 0.97618 0.98270 0.98511 1.00274 1.00869 1.02646 1.04024 1.04550 1.05630 1.06174 1.07117 1.08495 1.09476 1.11628 1.19722 1.22554 1.24004 1.26111 1.27841 1.29363 1.31391 1.32612 1.34975 1.36808 1.39060 1.39951 1.40566 1.44076 1.46668 1.48113 1.50862 1.51708 1.55885 1.59472 1.59974 1.61075 1.65265 1.66576 1.69175 1.71676 1.76787 1.78081 1.82864 1.84834 2.00584 2.01762 2.02886 2.03158 2.11146 2.16324 2.19930 2.27756 2.30123 2.30285 2.31699 2.38325 2.44486 2.45326 2.47075 2.49388 2.59105 2.62927 2.64937 2.67958 2.70150 2.74559 2.75970 2.83727 3.06122 3.08043 3.09159 3.10171 3.11564 3.13087 3.14285 3.14689 3.15686 3.16260 3.17938 3.20611 3.29146 3.30100 3.31500 3.32357 3.35539 3.39175 3.65506 3.68307 3.68536 3.71259 3.72094 3.79331 3.88341 3.88429 3.90337 3.91397 3.92061 3.93925 4.94702 4.96305 4.98830 4.99986 5.02752 5.05300 5.35465 5.38080 5.39340 5.41903 5.42606 5.46346 5.62901 5.63141 5.65408 5.66046 5.66944 5.69382 49.85357 49.87862 49.89348 49.90935 49.92210 49.94086 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 -0.731269 0.300656 0.405957 0.299750 0.377421 0.330574 -0.612680 0.348745 -0.699950 0.282028 0.306612 0.415824 -0.649512 0.270475 -0.740160 0.406034 -0.630333 0.319827 -0.00000 -4.37772074e-01 1.28128538e+00 -4.19298529e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1127 3.2567 -0.1066 3.4432 -24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745 11.7514 -0.3224 -11.4290 3.6125 3.3261 7.5745 0.9784 35.3881 -10.5579 -15.7653 6.6531 -8.5599 0.9558 5.1929 9.7531 -2.4176 -362.1433 -459.6663 -330.8483 11.8564 4.6661 22.2309 27.3128 11.9148 38.2679 -133.4427 -137.5745 -131.4042 16.7941 23.2504 11.6213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8421719 9.987E-9 1.294E-5 0.4876382,9.4889594,-9.9765976,-2.8884058,-3.5279109,-1.908766 C01 [X(H12O6)] -0.9269549 -0.2523908 0.9550645 0.000016742 -0.000001031 -0.000018922 -0.000012021 0.000015241 0.000016378 -0.000008663 0.000010041 0.000000995 0.000005838 -0.000006119 -0.000001117 -0.000002759 -0.000037370 0.000000282 0.000001182 -0.000002319 0.000007425 0.000012281 0.000022256 0.000020208 0.000002812 0.000001029 0.000000348 -0.000004820 -0.000011807 0.000024701 0.000000693 0.000004165 -0.000007661 -0.000012359 -0.000015721 -0.000013564 0.000003143 0.000013932 -0.000026620 0.000000901 0.000031497 -0.000023897 0.000002458 -0.000012152 0.000003259 -0.000013704 0.000007065 -0.000002893 0.000009790 -0.000005312 0.000004419 0.000003817 -0.000013151 -0.000000515 -0.000005331 -0.000000243 0.000017173 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:-.9176,-1.6301,.6227;-1.327,-2.4776,.8197;.0626,-1.7496,.7316;-.3484,3.1452,-.2891;-1.3505,-.0943,1.4571;1.4598,1.1708,-.6799;-.7758,-.1855,-1.9281;-.9995,-.7622,-1.1798;1.7339,-1.567,.7916;2.4111,-2.2372,.6681;-.9141,.7128,-1.5912;1.9163,-.8454,.1345;-1.4698,.8379,1.7359;-2.3874,.926,2.0079;-.254,2.1886,-.2958;-.7018,1.8507,.5116;1.8464,.3628,-1.055;1.1212,.0473,-1.6292; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-solo CONF24 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:-.9176,-1.6301,.6227;-1.327,-2.4776,.8197;.0626,-1.7496,.7316;-.3484,3.1452,-.2891;-1.3505,-.0943,1.4571;1.4598,1.1708,-.6799;-.7758,-.1855,-1.9281;-.9995,-.7622,-1.1798;1.7339,-1.567,.7916;2.4111,-2.2372,.6681;-.9141,.7128,-1.5912;1.9163,-.8454,.1345;-1.4698,.8379,1.7359;-2.3874,.926,2.0079;-.254,2.1886,-.2958;-.7018,1.8507,.5116;1.8464,.3628,-1.055;1.1212,.0473,-1.6292; Optimization 6Agua-solo CONF24 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/CONF24/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 1 3 4 5 6 7 7 7 9 9 12 13 13 15 17 2 3 5 8 9 15 13 17 8 11 18 10 12 17 14 16 16 18 0.9616 0.9935 1.8006 2.0022 1.6823 0.9612 0.9804 0.9712 0.9708 0.9693 1.9345 0.9607 0.9929 1.6969 0.9611 1.7648 0.9831 0.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 3 10 5 5 14 4 6 6 12 7 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 15 17 17 17 18 3 5 8 5 8 8 11 18 18 7 10 12 12 14 16 16 16 12 18 18 17 106.9531 123.6702 123.3015 106.8012 101.0187 92.1583 104.4679 100.2712 88.5483 160.3779 128.3188 103.7519 107.0007 106.4898 107.1836 123.9993 106.9461 109.7569 101.5461 102.2719 149.0113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 13 1 1 9 13 3 5 12 16 3 5 12 16 9 13 17 15 9 13 17 15 4 6 5 7 4 6 5 7 -1 -1 -1 -1 -2 -2 -2 -2 166.2746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1259 169.1538 165.3492 181.5909 175.7364 187.5222 184.1012 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 2 2 5 5 8 8 2 2 3 3 8 8 2 3 5 11 18 8 11 3 3 10 10 5 14 6 12 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 17 17 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 18 18 17 17 17 17 15 15 18 18 10 12 10 12 10 12 14 16 14 16 14 16 7 7 7 1 1 17 17 6 18 6 18 4 4 7 7 28.5122 151.9751 164.5124 -72.0247 -102.3021 21.1608 -30.5758 -163.0179 -157.283 70.275 101.8071 -30.6349 -159.2043 -40.3003 67.2792 -64.3665 26.789 -61.3409 43.1008 70.0779 -35.0516 -154.2836 100.5869 172.3987 51.5274 -37.1286 76.2944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00046 0.00063 0.00184 0.00204 0.00330 0.00390 0.00428 0.00464 0.00666 0.00752 0.01102 0.01284 0.01452 0.01458 0.01512 0.01661 0.01732 0.01945 0.01986 0.02131 0.02144 0.02509 0.02801 0.03132 0.03244 0.03461 0.05409 0.06138 0.07009 0.07824 0.08707 0.12236 0.13344 0.14869 0.41868 0.42266 0.46620 0.46958 0.47194 0.49880 0.50288 0.50543 0.54153 0.54301 0.54349 0.54432 1.18154 Angle between quadratic step and forces= 72.50 degrees. 1 2 3 0.00194606 0.00000432 0.00000000 0.00000402 0.00000112 0.00000112 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 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 1.81716 1.87735 3.40257 3.78368 3.17910 1.81648 1.85265 1.83529 1.83460 1.83174 3.65567 1.81551 1.87628 3.20673 1.81618 3.33505 1.85785 1.84677 1.86668 2.15845 2.15202 1.86403 1.76311 1.60847 1.82331 1.75006 1.54546 2.79912 2.23959 1.81081 1.86752 1.85860 1.87071 2.16420 1.86656 1.91562 1.77231 1.78498 2.60074 2.90204 2.91690 2.95229 2.88589 3.16936 3.06718 3.27288 3.21317 0.49763 2.65247 2.87128 -1.25707 -1.78551 0.36933 -0.53365 -2.84520 -2.74511 1.22653 1.77687 -0.53468 -2.77864 -0.70337 1.17424 -1.12341 0.46756 -1.07060 0.75225 1.22309 -0.61177 -2.69276 1.75557 3.00893 0.89932 -0.64802 1.33159 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00155 -0.00062 -0.00027 -0.00002 0.00012 -0.00005 -0.00001 -0.00005 -0.00334 0.00002 0.00015 -0.00097 -0.00003 -0.00049 -0.00004 0.00011 0.00012 -0.00237 0.00262 0.00025 0.00044 -0.00076 0.00027 0.00015 0.00117 -0.00086 -0.00163 -0.00102 -0.00035 0.00013 0.00105 0.00228 0.00004 0.00129 -0.00010 -0.00027 0.00242 0.00031 0.00055 0.00058 -0.00057 -0.00000 -0.00032 0.00037 0.00038 0.00823 0.00492 0.00530 0.00198 0.00466 0.00134 0.00295 -0.00095 0.00456 0.00067 0.00429 0.00040 0.00029 0.00236 0.00250 -0.00508 -0.00377 0.00069 0.00117 0.00059 0.00045 -0.00263 -0.00277 0.00080 -0.00205 -0.00090 0.00037 -0.00001 0.00007 -0.00155 -0.00062 -0.00027 -0.00002 0.00012 -0.00005 -0.00001 -0.00005 -0.00334 0.00002 0.00015 -0.00097 -0.00003 -0.00049 -0.00004 0.00011 0.00012 -0.00237 0.00262 0.00025 0.00044 -0.00076 0.00027 0.00015 0.00117 -0.00086 -0.00164 -0.00102 -0.00035 0.00013 0.00105 0.00228 0.00004 0.00129 -0.00010 -0.00027 0.00242 0.00031 0.00055 0.00058 -0.00057 -0.00000 -0.00032 0.00038 0.00038 0.00823 0.00492 0.00530 0.00198 0.00466 0.00134 0.00295 -0.00095 0.00456 0.00067 0.00429 0.00040 0.00028 0.00236 0.00250 -0.00508 -0.00377 0.00069 0.00117 0.00059 0.00045 -0.00263 -0.00277 0.00080 -0.00205 -0.00090 0.00037 1.81715 1.87742 3.40101 3.78306 3.17883 1.81647 1.85276 1.83524 1.83459 1.83170 3.65233 1.81554 1.87643 3.20576 1.81616 3.33456 1.85781 1.84688 1.86680 2.15608 2.15463 1.86429 1.76355 1.60770 1.82358 1.75021 1.54662 2.79826 2.23795 1.80979 1.86716 1.85872 1.87176 2.16647 1.86661 1.91691 1.77222 1.78472 2.60316 2.90235 2.91745 2.95287 2.88531 3.16936 3.06686 3.27326 3.21355 0.50586 2.65738 2.87658 -1.25509 -1.78085 0.37067 -0.53070 -2.84614 -2.74054 1.22720 1.78116 -0.53428 -2.77835 -0.70101 1.17674 -1.12849 0.46379 -1.06991 0.75342 1.22368 -0.61132 -2.69539 1.75280 3.00973 0.89727 -0.64892 1.33196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.006447 0.001946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202983e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3012377762 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) -0.0146655902 0.000000 0.961597 0.000000 0.993451 1.571217 0.000000 4.894702 5.813953 5.016897 0.000000 1.800560 2.467087 2.294136 3.814126 0.000000 3.897905 4.829665 3.531733 2.705592 3.750308 0.000000 2.934849 3.620455 3.197342 3.736611 3.434789 2.897477 0.000000 2.002236 2.654773 2.399220 4.060161 2.742719 3.167706 0.970827 0.000000 2.657623 3.193579 1.682305 5.263918 3.482118 3.120332 3.950194 3.464898 0.000000 3.383963 3.748934 2.399459 6.123810 4.400468 3.786402 4.594159 4.150006 0.960729 0.000000 3.223438 4.020152 3.523157 2.816337 3.183394 2.583661 0.969317 1.533718 4.229344 4.986390 0.000000 2.980753 3.694895 2.147117 4.607942 3.603498 2.221924 3.454988 3.199337 0.992885 1.570550 3.662917 0.000000 2.763195 3.442728 3.170547 3.268240 0.980379 3.811743 3.867025 3.359061 4.115757 5.065417 3.375540 4.106585 0.000000 3.257700 3.757735 3.845832 3.789194 1.555543 4.699435 4.395950 3.864969 4.967876 5.901430 3.894813 5.016910 0.961083 0.000000 3.983240 4.916169 4.082287 0.961242 3.080052 2.029867 2.927928 3.169290 4.386245 5.255449 2.071601 3.755085 2.725884 3.384151 0.000000 3.489255 4.384058 3.687157 1.562509 2.257899 2.560132 3.178596 3.126797 4.206238 5.140642 2.400305 3.777040 1.764834 2.436234 0.983132 0.000000 3.798137 4.653231 3.291789 3.625698 4.091422 0.971191 2.817572 3.062674 2.673377 3.169845 2.833747 1.696927 4.360334 5.255831 2.884750 3.340918 0.000000 3.470076 4.285540 3.150025 3.681412 3.956594 1.509374 1.934497 2.313986 2.973512 3.487163 2.141691 2.130631 4.320047 5.129438 2.873060 3.340496 0.977269 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:.6428,1.6968,.7676;1.0291,2.4535,1.218;1.3503,1.315,.184;-2.643,-1.5132,-.9227;-.8582,1.7842,-.2229;.0459,-1.8024,-.8425;-.2604,-.8638,1.8816;.0076,.0557,1.7227;2.264,.3919,-.8852;3.2164,.2668,-.9006;-1.0583,-.9799,1.3437;1.8535,-.5104,-.8283;-1.6677,1.601,-.7449;-2.3296,2.2337,-.4527;-1.8437,-1.1134,-.5686;-1.9051,-.1477,-.7425;.9332,-1.8868,-.4567;.7458,-1.7609,.4941; 1.6267750 1.4679829 1.1428070 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= 5.45D-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 -458.842171941818 -458.842171942 1 4.573777518966e+02 -1.682095918479e+03 4.675894224547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5477 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929640. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.59D+01 1.48D+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= 1.40D+00 2.29D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.08D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.14D-05 7.18D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.97D-08 1.94D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.41D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.27D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.988 1.056 53.913 -0.276 1.752 48.422 63.792 1.454 62.039 0.751 2.606 57.152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1311.800S Fri Sep 30 02:27:39 2022 -19.14585 -19.13783 -19.13536 -19.12642 -19.11224 -19.10870 -1.03969 -1.02912 -1.02078 -1.01385 -1.00321 -0.99247 -0.56682 -0.55646 -0.54587 -0.53689 -0.51981 -0.51493 -0.44444 -0.43102 -0.40266 -0.39936 -0.38727 -0.36601 -0.34368 -0.33739 -0.32815 -0.32449 -0.31379 -0.29971 -0.00489 0.02540 0.03689 0.05234 0.07578 0.09440 0.11457 0.11780 0.11926 0.13069 0.14552 0.14742 0.15491 0.16543 0.17437 0.18901 0.19391 0.21155 0.21705 0.22457 0.22765 0.23004 0.24522 0.24977 0.25162 0.26221 0.26603 0.27839 0.28539 0.30124 0.30590 0.32891 0.36574 0.41864 0.44093 0.46484 0.48755 0.50312 0.50900 0.51835 0.53733 0.54926 0.56629 0.58896 0.59603 0.60870 0.61800 0.63682 0.90801 0.92011 0.94978 0.96155 0.97618 0.98270 0.98511 1.00274 1.00869 1.02646 1.04024 1.04550 1.05630 1.06174 1.07117 1.08495 1.09476 1.11628 1.19722 1.22554 1.24004 1.26111 1.27841 1.29363 1.31391 1.32612 1.34975 1.36808 1.39060 1.39951 1.40566 1.44076 1.46668 1.48113 1.50862 1.51708 1.55885 1.59472 1.59974 1.61075 1.65265 1.66576 1.69175 1.71676 1.76787 1.78081 1.82864 1.84834 2.00584 2.01762 2.02886 2.03158 2.11146 2.16324 2.19930 2.27756 2.30123 2.30285 2.31699 2.38325 2.44486 2.45326 2.47075 2.49388 2.59105 2.62927 2.64937 2.67958 2.70150 2.74559 2.75970 2.83727 3.06122 3.08043 3.09159 3.10171 3.11564 3.13087 3.14285 3.14689 3.15686 3.16260 3.17938 3.20611 3.29146 3.30100 3.31500 3.32357 3.35539 3.39175 3.65506 3.68307 3.68536 3.71259 3.72094 3.79331 3.88341 3.88429 3.90337 3.91397 3.92061 3.93925 4.94702 4.96305 4.98830 4.99986 5.02752 5.05300 5.35465 5.38080 5.39340 5.41903 5.42606 5.46346 5.62901 5.63141 5.65408 5.66046 5.66944 5.69382 49.85357 49.87862 49.89348 49.90935 49.92210 49.94086 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 -0.731269 0.300656 0.405957 0.299750 0.377421 0.330574 -0.612680 0.348745 -0.699950 0.282028 0.306612 0.415824 -0.649512 0.270475 -0.740160 0.406034 -0.630333 0.319827 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.024656 0.042677 -0.002097 -0.001616 -0.034375 0.020067 0.00000 -4.37772421e-01 1.28128520e+00 -4.19299717e-02 5.49875050e+01 1.05645087e+00 5.39125807e+01 -2.75542027e-01 1.75162261e+00 4.84220842e+01 -4.8799 -3.3096 -0.0005 0.0006 0.0017 5.0973 43.5655 56.7132 72.4941 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 43.5637 56.7132 72.4939 88.9351 110.1907 150.8668 176.0783 192.6088 206.8103 225.2806 231.8139 255.8892 261.8601 284.4309 295.8555 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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:-.9176,-1.6301,.6227;-1.327,-2.4776,.8197;.0626,-1.7496,.7316;-.3484,3.1452,-.2891;-1.3505,-.0943,1.4571;1.4598,1.1708,-.6799;-.7758,-.1855,-1.9281;-.9995,-.7622,-1.1798;1.7339,-1.567,.7916;2.4111,-2.2372,.6681;-.9141,.7128,-1.5912;1.9163,-.8454,.1345;-1.4698,.8379,1.7359;-2.3874,.926,2.0079;-.254,2.1886,-.2958;-.7018,1.8507,.5116;1.8464,.3628,-1.055;1.1212,.0473,-1.6292; 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 CONF24 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 30 298.3012377762 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) -0.0146655902 0.000000 0.961597 0.000000 0.993451 1.571217 0.000000 4.894702 5.813953 5.016897 0.000000 1.800560 2.467087 2.294136 3.814126 0.000000 3.897905 4.829665 3.531733 2.705592 3.750308 0.000000 2.934849 3.620455 3.197342 3.736611 3.434789 2.897477 0.000000 2.002236 2.654773 2.399220 4.060161 2.742719 3.167706 0.970827 0.000000 2.657623 3.193579 1.682305 5.263918 3.482118 3.120332 3.950194 3.464898 0.000000 3.383963 3.748934 2.399459 6.123810 4.400468 3.786402 4.594159 4.150006 0.960729 0.000000 3.223438 4.020152 3.523157 2.816337 3.183394 2.583661 0.969317 1.533718 4.229344 4.986390 0.000000 2.980753 3.694895 2.147117 4.607942 3.603498 2.221924 3.454988 3.199337 0.992885 1.570550 3.662917 0.000000 2.763195 3.442728 3.170547 3.268240 0.980379 3.811743 3.867025 3.359061 4.115757 5.065417 3.375540 4.106585 0.000000 3.257700 3.757735 3.845832 3.789194 1.555543 4.699435 4.395950 3.864969 4.967876 5.901430 3.894813 5.016910 0.961083 0.000000 3.983240 4.916169 4.082287 0.961242 3.080052 2.029867 2.927928 3.169290 4.386245 5.255449 2.071601 3.755085 2.725884 3.384151 0.000000 3.489255 4.384058 3.687157 1.562509 2.257899 2.560132 3.178596 3.126797 4.206238 5.140642 2.400305 3.777040 1.764834 2.436234 0.983132 0.000000 3.798137 4.653231 3.291789 3.625698 4.091422 0.971191 2.817572 3.062674 2.673377 3.169845 2.833747 1.696927 4.360334 5.255831 2.884750 3.340918 0.000000 3.470076 4.285540 3.150025 3.681412 3.956594 1.509374 1.934497 2.313986 2.973512 3.487163 2.141691 2.130631 4.320047 5.129438 2.873060 3.340496 0.977269 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:.6428,1.6968,.7676;1.0291,2.4535,1.218;1.3503,1.315,.184;-2.643,-1.5132,-.9227;-.8582,1.7842,-.2229;.0459,-1.8024,-.8425;-.2604,-.8638,1.8816;.0076,.0557,1.7227;2.264,.3919,-.8852;3.2164,.2668,-.9006;-1.0583,-.9799,1.3437;1.8535,-.5104,-.8283;-1.6677,1.601,-.7449;-2.3296,2.2337,-.4527;-1.8437,-1.1134,-.5686;-1.9051,-.1477,-.7425;.9332,-1.8868,-.4567;.7458,-1.7609,.4941; 1.6267750 1.4679829 1.1428070 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= 5.45D-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 -458.842171941811 -458.842171942 1 4.573777545677e+02 -1.682095920595e+03 4.675894218996e+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. PT27.800S Fri Sep 30 02:27:43 2022 -19.14585 -19.13783 -19.13536 -19.12642 -19.11224 -19.10870 -1.03969 -1.02912 -1.02078 -1.01385 -1.00321 -0.99247 -0.56682 -0.55646 -0.54587 -0.53689 -0.51981 -0.51493 -0.44444 -0.43102 -0.40266 -0.39936 -0.38727 -0.36601 -0.34368 -0.33739 -0.32815 -0.32449 -0.31379 -0.29971 -0.00489 0.02540 0.03689 0.05234 0.07578 0.09440 0.11457 0.11780 0.11926 0.13069 0.14552 0.14742 0.15491 0.16543 0.17437 0.18901 0.19391 0.21155 0.21705 0.22457 0.22765 0.23004 0.24522 0.24977 0.25162 0.26221 0.26603 0.27839 0.28539 0.30124 0.30590 0.32891 0.36574 0.41864 0.44093 0.46484 0.48755 0.50312 0.50900 0.51835 0.53733 0.54926 0.56629 0.58896 0.59603 0.60870 0.61800 0.63682 0.90801 0.92011 0.94978 0.96155 0.97618 0.98270 0.98511 1.00274 1.00869 1.02646 1.04024 1.04550 1.05630 1.06174 1.07117 1.08495 1.09476 1.11628 1.19722 1.22554 1.24004 1.26111 1.27841 1.29363 1.31391 1.32612 1.34975 1.36808 1.39060 1.39951 1.40566 1.44076 1.46668 1.48113 1.50862 1.51708 1.55885 1.59472 1.59974 1.61075 1.65265 1.66576 1.69175 1.71676 1.76787 1.78081 1.82864 1.84834 2.00584 2.01762 2.02886 2.03158 2.11146 2.16324 2.19930 2.27756 2.30123 2.30285 2.31699 2.38325 2.44486 2.45326 2.47075 2.49388 2.59105 2.62927 2.64937 2.67958 2.70150 2.74559 2.75970 2.83727 3.06122 3.08043 3.09159 3.10171 3.11564 3.13087 3.14285 3.14689 3.15686 3.16260 3.17938 3.20611 3.29146 3.30100 3.31500 3.32357 3.35539 3.39175 3.65506 3.68307 3.68536 3.71259 3.72094 3.79331 3.88341 3.88429 3.90337 3.91397 3.92061 3.93925 4.94702 4.96305 4.98830 4.99986 5.02752 5.05300 5.35465 5.38080 5.39340 5.41903 5.42606 5.46346 5.62901 5.63141 5.65408 5.66046 5.66944 5.69382 49.85357 49.87862 49.89348 49.90935 49.92210 49.94086 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 -0.731269 0.300656 0.405957 0.299750 0.377421 0.330574 -0.612681 0.348745 -0.699950 0.282028 0.306612 0.415825 -0.649512 0.270476 -0.740160 0.406034 -0.630333 0.319827 -0.00000 -1.1127 3.2567 -0.1066 3.4432 -24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745 11.7514 -0.3224 -11.4290 3.6125 3.3261 7.5745 0.9784 35.3881 -10.5579 -15.7653 6.6531 -8.5599 0.9558 5.1929 9.7531 -2.4176 -362.1432 -459.6663 -330.8483 11.8564 4.6660 22.2309 27.3128 11.9148 38.2679 -133.4427 -137.5745 -131.4042 16.7941 23.2504 11.6213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8421719 RMSD=2.803e-09 Dipole=-0.9269549,-0.2523908,0.9550643 Quadrupole=0.4876401,9.4889598,-9.9765999,-2.8884059,-3.527912,-1.9087667 PG=C01 [X(H12O6)] 0 -0.91761738 -1.6300587498 0.6226996534 0 -1.3270214005 -2.4775526286 0.8197057349 0 0.0625903402 -1.7495877378 0.7315610098 0 -0.348414922 3.145169995 -0.2890625919 0 -1.3505008143 -0.0943346359 1.4570742693 0 1.4597598136 1.170836958 -0.6798831017 0 -0.7758170703 -0.1854814022 -1.9280706105 0 -0.9994603749 -0.7622072531 -1.1798222604 0 1.7338838575 -1.5670478584 0.7916177816 0 2.4111268232 -2.23718867 0.6681161962 0 -0.9140642942 0.712840606 -1.5912025386 0 1.9162659301 -0.8454403417 0.13447208 0 -1.4698245112 0.8379467706 1.7359206941 0 -2.3874092067 0.9260333899 2.0078765566 0 -0.2540142431 2.1885984382 -0.295824046 0 -0.7018301074 1.8507436246 0.5115570961 0 1.8463875455 0.3627585724 -1.0550377284 0 1.1212289291 0.0472746229 -1.6292069062 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9176,-1.6301,.6227;-1.327,-2.4776,.8197;.0626,-1.7496,.7316;-.3484,3.1452,-.2891;-1.3505,-.0943,1.4571;1.4598,1.1708,-.6799;-.7758,-.1855,-1.9281;-.9995,-.7622,-1.1798;1.7339,-1.567,.7916;2.4111,-2.2372,.6681;-.9141,.7128,-1.5912;1.9163,-.8454,.1345;-1.4698,.8379,1.7359;-2.3874,.926,2.0079;-.254,2.1886,-.2958;-.7018,1.8507,.5116;1.8464,.3628,-1.055;1.1212,.0473,-1.6292; 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 CONF24 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 30 298.3012377762 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) -0.0146655902 0.000000 0.961597 0.000000 0.993451 1.571217 0.000000 4.894702 5.813953 5.016897 0.000000 1.800560 2.467087 2.294136 3.814126 0.000000 3.897905 4.829665 3.531733 2.705592 3.750308 0.000000 2.934849 3.620455 3.197342 3.736611 3.434789 2.897477 0.000000 2.002236 2.654773 2.399220 4.060161 2.742719 3.167706 0.970827 0.000000 2.657623 3.193579 1.682305 5.263918 3.482118 3.120332 3.950194 3.464898 0.000000 3.383963 3.748934 2.399459 6.123810 4.400468 3.786402 4.594159 4.150006 0.960729 0.000000 3.223438 4.020152 3.523157 2.816337 3.183394 2.583661 0.969317 1.533718 4.229344 4.986390 0.000000 2.980753 3.694895 2.147117 4.607942 3.603498 2.221924 3.454988 3.199337 0.992885 1.570550 3.662917 0.000000 2.763195 3.442728 3.170547 3.268240 0.980379 3.811743 3.867025 3.359061 4.115757 5.065417 3.375540 4.106585 0.000000 3.257700 3.757735 3.845832 3.789194 1.555543 4.699435 4.395950 3.864969 4.967876 5.901430 3.894813 5.016910 0.961083 0.000000 3.983240 4.916169 4.082287 0.961242 3.080052 2.029867 2.927928 3.169290 4.386245 5.255449 2.071601 3.755085 2.725884 3.384151 0.000000 3.489255 4.384058 3.687157 1.562509 2.257899 2.560132 3.178596 3.126797 4.206238 5.140642 2.400305 3.777040 1.764834 2.436234 0.983132 0.000000 3.798137 4.653231 3.291789 3.625698 4.091422 0.971191 2.817572 3.062674 2.673377 3.169845 2.833747 1.696927 4.360334 5.255831 2.884750 3.340918 0.000000 3.470076 4.285540 3.150025 3.681412 3.956594 1.509374 1.934497 2.313986 2.973512 3.487163 2.141691 2.130631 4.320047 5.129438 2.873060 3.340496 0.977269 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:.6428,1.6968,.7676;1.0291,2.4535,1.218;1.3503,1.315,.184;-2.643,-1.5132,-.9227;-.8582,1.7842,-.2229;.0459,-1.8024,-.8425;-.2604,-.8638,1.8816;.0076,.0557,1.7227;2.264,.3919,-.8852;3.2164,.2668,-.9006;-1.0583,-.9799,1.3437;1.8535,-.5104,-.8283;-1.6677,1.601,-.7449;-2.3296,2.2337,-.4527;-1.8437,-1.1134,-.5686;-1.9051,-.1477,-.7425;.9332,-1.8868,-.4567;.7458,-1.7609,.4941; 1.6267750 1.4679829 1.1428070 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= 5.45D-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 -458.842171941812 -458.842171942 1 4.573777545677e+02 -1.682095920595e+03 4.675894218996e+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 7.2084 172.00 0.0297 0.000 30 31 0.69651 -458.577266320 2 Singlet-A 7.5991 163.16 0.0305 0.000 29 31 0.68423 3 Singlet-A 7.7416 160.15 0.0229 0.000 26 33 -0.10434 27 31 0.57282 27 32 -0.15623 28 31 0.33255 4 Singlet-A 7.7929 159.10 0.0246 0.000 25 31 -0.10191 27 31 -0.31689 28 31 0.56464 28 32 0.14990 28 33 -0.10330 5 Singlet-A 7.9962 155.05 0.0308 0.000 25 31 -0.13023 26 31 0.60347 26 32 -0.14048 27 32 -0.12969 27 33 -0.13479 30 32 -0.16916 6 Singlet-A 8.0953 153.16 0.0039 0.000 26 31 0.17382 30 32 0.66622 7 Singlet-A 8.1745 151.67 0.1278 0.000 25 31 0.63264 25 32 0.15696 26 31 0.10707 28 33 -0.10646 30 32 -0.10987 8 Singlet-A 8.4234 147.19 0.0132 0.000 29 32 -0.28586 29 33 0.13059 30 33 0.58316 9 Singlet-A 8.4740 146.31 0.0083 0.000 29 32 0.58547 30 33 0.33111 10 Singlet-A 8.6002 144.16 0.0218 0.000 27 31 0.10520 28 31 -0.13257 28 32 0.39032 28 33 -0.30024 28 34 0.20329 29 32 0.19585 29 33 0.29798 30 33 -0.13012 11 Singlet-A 8.6736 142.94 0.0138 0.000 26 31 0.16410 26 32 0.11455 27 31 0.18199 27 32 0.54717 27 33 0.10181 28 32 0.17536 28 33 0.13738 29 32 -0.10556 29 33 -0.10037 12 Singlet-A 8.7559 141.60 0.0268 0.000 27 32 0.18517 28 31 0.10754 28 32 -0.34056 29 33 0.47687 30 34 -0.25261 13 Singlet-A 8.8511 140.08 0.0027 0.000 24 31 0.39612 26 33 -0.11668 27 32 -0.16192 27 33 0.17465 27 34 0.11810 28 32 0.15331 28 33 0.19370 30 34 -0.36023 30 35 0.11247 14 Singlet-A 8.8764 139.68 0.0047 0.000 26 31 0.13205 26 32 0.29518 27 32 -0.16525 27 33 0.23413 27 34 0.17039 28 33 0.17606 29 33 0.21655 30 34 0.40059 15 Singlet-A 8.9054 139.22 0.0144 0.000 25 32 0.16063 26 31 0.12114 26 32 0.14803 27 33 0.32325 28 32 -0.28959 28 33 -0.28960 28 34 0.24146 29 33 -0.23721 16 Singlet-A 8.9484 138.55 0.0279 0.000 24 31 0.44097 26 32 -0.33302 27 32 0.12501 29 33 0.12910 30 34 0.30305 17 Singlet-A 9.0263 137.36 0.0009 0.000 24 31 0.30998 25 32 -0.16250 26 32 0.38256 26 33 0.21272 27 33 -0.27015 28 32 -0.14140 28 33 -0.21138 18 Singlet-A 9.1138 136.04 0.0044 0.000 25 31 -0.14383 25 32 0.57129 25 34 -0.12902 26 32 0.16091 26 33 0.13029 27 33 -0.13766 28 32 0.11298 28 33 0.12426 19 Singlet-A 9.2331 134.28 0.0468 0.000 29 34 0.34668 30 34 0.14440 30 35 0.54691 20 Singlet-A 9.2666 133.80 0.0162 0.000 26 33 0.10641 27 33 0.10791 28 33 -0.10158 29 34 0.54380 30 35 -0.37037 PT1232.300S Fri Sep 30 02:30:39 2022 -19.14585 -19.13783 -19.13536 -19.12642 -19.11224 -19.10870 -1.03969 -1.02912 -1.02078 -1.01385 -1.00321 -0.99247 -0.56682 -0.55646 -0.54587 -0.53689 -0.51981 -0.51493 -0.44444 -0.43102 -0.40266 -0.39936 -0.38727 -0.36601 -0.34368 -0.33739 -0.32815 -0.32449 -0.31379 -0.29971 -0.00489 0.02540 0.03689 0.05234 0.07578 0.09440 0.11457 0.11780 0.11926 0.13069 0.14552 0.14742 0.15491 0.16543 0.17437 0.18901 0.19391 0.21155 0.21705 0.22457 0.22765 0.23004 0.24522 0.24977 0.25162 0.26221 0.26603 0.27839 0.28539 0.30124 0.30590 0.32891 0.36574 0.41864 0.44093 0.46484 0.48755 0.50312 0.50900 0.51835 0.53733 0.54926 0.56629 0.58896 0.59603 0.60870 0.61800 0.63682 0.90801 0.92011 0.94978 0.96155 0.97618 0.98270 0.98511 1.00274 1.00869 1.02646 1.04024 1.04550 1.05630 1.06174 1.07117 1.08495 1.09476 1.11628 1.19722 1.22554 1.24004 1.26111 1.27841 1.29363 1.31391 1.32612 1.34975 1.36808 1.39060 1.39951 1.40566 1.44076 1.46668 1.48113 1.50862 1.51708 1.55885 1.59472 1.59974 1.61075 1.65265 1.66576 1.69175 1.71676 1.76787 1.78081 1.82864 1.84834 2.00584 2.01762 2.02886 2.03158 2.11146 2.16324 2.19930 2.27756 2.30123 2.30285 2.31699 2.38325 2.44486 2.45326 2.47075 2.49388 2.59105 2.62927 2.64937 2.67958 2.70150 2.74559 2.75970 2.83727 3.06122 3.08043 3.09159 3.10171 3.11564 3.13087 3.14285 3.14689 3.15686 3.16260 3.17938 3.20611 3.29146 3.30100 3.31500 3.32357 3.35539 3.39175 3.65506 3.68307 3.68536 3.71259 3.72094 3.79331 3.88341 3.88429 3.90337 3.91397 3.92061 3.93925 4.94702 4.96305 4.98830 4.99986 5.02752 5.05300 5.35465 5.38080 5.39340 5.41903 5.42606 5.46346 5.62901 5.63141 5.65408 5.66046 5.66944 5.69382 49.85357 49.87862 49.89348 49.90935 49.92210 49.94086 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 -0.731269 0.300656 0.405957 0.299750 0.377421 0.330574 -0.612681 0.348745 -0.699950 0.282028 0.306612 0.415825 -0.649512 0.270476 -0.740160 0.406034 -0.630333 0.319827 -0.00000 -1.1127 3.2567 -0.1066 3.4432 -24.7926 -36.8665 -47.9730 3.6125 3.3261 7.5745 11.7514 -0.3224 -11.4290 3.6125 3.3261 7.5745 0.9784 35.3881 -10.5579 -15.7653 6.6531 -8.5599 0.9558 5.1929 9.7531 -2.4176 -362.1432 -459.6663 -330.8483 11.8564 4.6660 22.2309 27.3128 11.9148 38.2679 -133.4427 -137.5745 -131.4042 16.7941 23.2504 11.6213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8421719 RMSD=2.803e-09 PG=C01 [X(H12O6)] 0 -0.91761738 -1.6300587498 0.6226996534 0 -1.3270214005 -2.4775526286 0.8197057349 0 0.0625903402 -1.7495877378 0.7315610098 0 -0.348414922 3.145169995 -0.2890625919 0 -1.3505008143 -0.0943346359 1.4570742693 0 1.4597598136 1.170836958 -0.6798831017 0 -0.7758170703 -0.1854814022 -1.9280706105 0 -0.9994603749 -0.7622072531 -1.1798222604 0 1.7338838575 -1.5670478584 0.7916177816 0 2.4111268232 -2.23718867 0.6681161962 0 -0.9140642942 0.712840606 -1.5912025386 0 1.9162659301 -0.8454403417 0.13447208 0 -1.4698245112 0.8379467706 1.7359206941 0 -2.3874092067 0.9260333899 2.0078765566 0 -0.2540142431 2.1885984382 -0.295824046 0 -0.7018301074 1.8507436246 0.5115570961 0 1.8463875455 0.3627585724 -1.0550377284 0 1.1212289291 0.0472746229 -1.6292069062 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9176,-1.6301,.6227;-1.327,-2.4776,.8197;.0626,-1.7496,.7316;-.3484,3.1452,-.2891;-1.3505,-.0943,1.4571;1.4598,1.1708,-.6799;-.7758,-.1855,-1.9281;-.9995,-.7622,-1.1798;1.7339,-1.567,.7916;2.4111,-2.2372,.6681;-.9141,.7128,-1.5912;1.9163,-.8454,.1345;-1.4698,.8379,1.7359;-2.3874,.926,2.0079;-.254,2.1886,-.2958;-.7018,1.8507,.5116;1.8464,.3628,-1.055;1.1212,.0473,-1.6292; 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 CONF24 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 30 298.3012377762 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) -0.0146655902 0.000000 0.961597 0.000000 0.993451 1.571217 0.000000 4.894702 5.813953 5.016897 0.000000 1.800560 2.467087 2.294136 3.814126 0.000000 3.897905 4.829665 3.531733 2.705592 3.750308 0.000000 2.934849 3.620455 3.197342 3.736611 3.434789 2.897477 0.000000 2.002236 2.654773 2.399220 4.060161 2.742719 3.167706 0.970827 0.000000 2.657623 3.193579 1.682305 5.263918 3.482118 3.120332 3.950194 3.464898 0.000000 3.383963 3.748934 2.399459 6.123810 4.400468 3.786402 4.594159 4.150006 0.960729 0.000000 3.223438 4.020152 3.523157 2.816337 3.183394 2.583661 0.969317 1.533718 4.229344 4.986390 0.000000 2.980753 3.694895 2.147117 4.607942 3.603498 2.221924 3.454988 3.199337 0.992885 1.570550 3.662917 0.000000 2.763195 3.442728 3.170547 3.268240 0.980379 3.811743 3.867025 3.359061 4.115757 5.065417 3.375540 4.106585 0.000000 3.257700 3.757735 3.845832 3.789194 1.555543 4.699435 4.395950 3.864969 4.967876 5.901430 3.894813 5.016910 0.961083 0.000000 3.983240 4.916169 4.082287 0.961242 3.080052 2.029867 2.927928 3.169290 4.386245 5.255449 2.071601 3.755085 2.725884 3.384151 0.000000 3.489255 4.384058 3.687157 1.562509 2.257899 2.560132 3.178596 3.126797 4.206238 5.140642 2.400305 3.777040 1.764834 2.436234 0.983132 0.000000 3.798137 4.653231 3.291789 3.625698 4.091422 0.971191 2.817572 3.062674 2.673377 3.169845 2.833747 1.696927 4.360334 5.255831 2.884750 3.340918 0.000000 3.470076 4.285540 3.150025 3.681412 3.956594 1.509374 1.934497 2.313986 2.973512 3.487163 2.141691 2.130631 4.320047 5.129438 2.873060 3.340496 0.977269 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:.6428,1.6968,.7676;1.0291,2.4535,1.218;1.3503,1.315,.184;-2.643,-1.5132,-.9227;-.8582,1.7842,-.2229;.0459,-1.8024,-.8425;-.2604,-.8638,1.8816;.0076,.0557,1.7227;2.264,.3919,-.8852;3.2164,.2668,-.9006;-1.0583,-.9799,1.3437;1.8535,-.5104,-.8283;-1.6677,1.601,-.7449;-2.3296,2.2337,-.4527;-1.8437,-1.1134,-.5686;-1.9051,-.1477,-.7425;.9332,-1.8868,-.4567;.7458,-1.7609,.4941; 1.6267750 1.4679829 1.1428070 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= 3.63D-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 -458.847046649875 -458.861182684685 -0.014136034809 -458.861278419484 -0.000095734800 -458.861336324930 -0.000057905446 -458.861350433691 -0.000014108761 -458.861350583640 -0.000000149949 -458.861350639233 -0.000000055594 -458.861350642034 -0.000000002801 -458.861350642071 -0.000000000037 -458.861350642 9 4.573235113071e+02 -1.682157519276e+03 4.676860851411e+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. PT459.300S Fri Sep 30 02:31:38 2022 -19.14383 -19.13654 -19.13358 -19.12552 -19.11210 -19.10875 -1.03702 -1.02642 -1.01836 -1.01146 -1.00124 -0.99066 -0.56401 -0.55369 -0.54317 -0.53453 -0.51805 -0.51348 -0.44319 -0.43021 -0.40224 -0.39852 -0.38794 -0.36628 -0.34266 -0.33649 -0.32727 -0.32404 -0.31396 -0.30031 -0.00522 0.02444 0.03618 0.05203 0.07481 0.09342 0.11475 0.11742 0.11870 0.13085 0.14492 0.14638 0.15476 0.16411 0.17236 0.18756 0.19033 0.20910 0.21291 0.22118 0.22494 0.22694 0.24133 0.24671 0.24923 0.25981 0.26362 0.27252 0.28275 0.29800 0.29853 0.32287 0.35695 0.39967 0.42170 0.44855 0.45993 0.47551 0.47712 0.48303 0.49843 0.51486 0.52951 0.53870 0.54669 0.56102 0.56835 0.56981 0.60662 0.61621 0.65345 0.66112 0.67374 0.68148 0.69671 0.71293 0.73631 0.73940 0.76118 0.77515 0.80407 0.81109 0.82731 0.83137 0.84325 0.85998 0.87612 0.87645 0.88643 0.89971 0.91586 0.91799 0.92942 0.94067 0.95662 0.97016 0.97267 0.98855 1.00284 1.01669 1.02187 1.02578 1.04579 1.05339 1.06031 1.08080 1.10061 1.11120 1.11467 1.12488 1.13523 1.14471 1.16490 1.17993 1.18726 1.21134 1.22114 1.23522 1.25273 1.25902 1.26442 1.28696 1.30608 1.31936 1.32532 1.33479 1.34591 1.36274 1.39477 1.43020 1.44526 1.46697 1.48260 1.50662 1.51207 1.52729 1.53854 1.56828 1.58472 1.60815 1.66966 1.67969 1.69466 1.71623 1.74806 1.80749 1.88457 1.90228 1.92044 1.93115 1.94102 2.00429 2.02707 2.12535 2.14267 2.17298 2.21722 2.26972 2.65044 2.68098 2.69224 2.70894 2.73052 2.73570 2.80104 2.82143 2.84840 2.89536 2.90970 2.96356 3.08120 3.10775 3.12000 3.14425 3.15300 3.18681 3.19495 3.22660 3.26249 3.27843 3.29915 3.33037 3.35095 3.36202 3.38017 3.39007 3.40216 3.41831 3.42510 3.44101 3.44748 3.46297 3.47383 3.47877 3.49165 3.50952 3.51428 3.53603 3.55305 3.61941 3.76980 3.80121 3.83212 3.84665 3.86787 3.91436 3.98336 4.00297 4.01966 4.03335 4.08010 4.10160 4.11133 4.14174 4.15369 4.20435 4.22350 4.28290 4.31588 4.32213 4.34549 4.34833 4.39302 4.39964 4.62745 4.62939 4.63506 4.64357 4.68851 4.73674 4.80977 4.82911 4.83449 4.84366 4.86737 4.89102 5.01634 5.03937 5.06449 5.07184 5.10361 5.11702 5.13417 5.17346 5.18476 5.18586 5.19831 5.20981 5.23589 5.25436 5.26679 5.27043 5.28268 5.30749 5.32243 5.33651 5.37440 5.37843 5.39099 5.39977 5.42094 5.45220 5.46928 5.47072 5.47644 5.48307 5.49475 5.56110 5.57278 5.59006 5.59248 5.60579 5.61279 5.62957 5.64526 5.67267 5.73031 5.73657 5.74224 5.77532 5.78424 5.79710 5.80432 5.86606 6.91061 6.93941 6.96873 6.98910 7.00275 7.01930 7.02545 7.03907 7.05412 7.05963 7.07199 7.11630 14.34360 14.35260 14.35367 14.35763 14.37269 14.38551 14.40107 14.40522 14.41189 14.41570 14.43192 14.44045 14.44478 14.44806 14.45522 14.46604 14.47085 14.48678 14.65080 14.65863 14.66529 14.66840 14.68324 14.72262 15.03525 15.05698 15.06252 15.06577 15.10567 15.11378 49.98797 50.00161 50.01100 50.02373 50.04494 50.05348 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 -0.688341 0.251804 0.445497 0.253126 0.406781 0.305089 -0.598171 0.327489 -0.701983 0.231687 0.283168 0.462363 -0.650804 0.230094 -0.661962 0.423835 -0.632940 0.313269 -0.00000 -1.0181 3.0626 -0.1163 3.2295 -25.2012 -36.5341 -47.1202 3.4491 3.2638 7.1105 11.0840 -0.2489 -10.8351 3.4491 3.2638 7.1105 1.1241 33.4335 -9.4774 -15.0398 6.3874 -8.7340 1.1227 4.7503 9.5504 -2.2513 -366.5383 -458.6460 -324.6313 11.3433 4.3260 20.8414 27.0588 12.1771 35.0262 -132.7948 -137.1280 -129.0646 15.7255 22.5971 11.1791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8613506 RMSD=8.351e-09 Dipole=-0.8610984,-0.2432838,0.9020727 Quadrupole=0.354673,9.0260404,-9.3807135,-2.7167107,-3.3833941,-1.7901713 PG=C01 [X(H12O6)] 0 -0.91761738 -1.6300587498 0.6226996534 0 -1.3270214005 -2.4775526286 0.8197057349 0 0.0625903402 -1.7495877378 0.7315610098 0 -0.348414922 3.145169995 -0.2890625919 0 -1.3505008143 -0.0943346359 1.4570742693 0 1.4597598136 1.170836958 -0.6798831017 0 -0.7758170703 -0.1854814022 -1.9280706105 0 -0.9994603749 -0.7622072531 -1.1798222604 0 1.7338838575 -1.5670478584 0.7916177816 0 2.4111268232 -2.23718867 0.6681161962 0 -0.9140642942 0.712840606 -1.5912025386 0 1.9162659301 -0.8454403417 0.13447208 0 -1.4698245112 0.8379467706 1.7359206941 0 -2.3874092067 0.9260333899 2.0078765566 0 -0.2540142431 2.1885984382 -0.295824046 0 -0.7018301074 1.8507436246 0.5115570961 0 1.8463875455 0.3627585724 -1.0550377284 0 1.1212289291 0.0472746229 -1.6292069062