Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF67 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3827,-2.2677;-1.2349,1.496,2.2538;-1.5545,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.0259;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7863;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.413,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071402/Gau-39006.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071402/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF67/ #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 7H2O-solo/ CONF67 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 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 -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 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9829 0.9604 1.7256 1.7811 0.9587 0.9874 0.9658 1.6034 0.9588 0.9839 1.6781 1.726 1.0036 0.9582 0.9898 1.786 0.9576 0.9756 1.8895 0.9719 0.9666 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 7 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 10 15 15 11 10 12 12 15 18 18 18 20 20 20 21 21 19 103.5331 99.4046 109.1416 161.3137 105.0306 104.1985 103.515 105.4051 113.6772 100.5329 163.9754 123.9021 106.9963 102.0738 107.1638 120.6743 110.4817 106.1701 116.5595 108.9169 91.7259 102.9353 104.8264 159.9289 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 A25 A26 A27 A28 A29 A30 A31 A32 1 5 7 13 1 5 7 13 6 12 15 18 6 12 15 18 5 11 13 16 5 11 13 16 17 2 5 1 17 2 5 1 -1 -1 -1 -1 -2 -2 -2 -2 170.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0607 170.9072 175.4607 171.4242 188.5821 176.7166 175.8491 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 3 6 2 2 3 3 1 1 6 6 9 9 8 15 8 8 10 10 7 7 14 14 15 15 17 18 2 21 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 10 10 13 13 13 13 16 16 19 19 2 2 5 5 5 5 19 19 11 11 11 11 10 10 13 13 13 13 11 11 16 16 16 16 20 20 20 20 19 19 9 12 9 12 20 21 4 10 4 10 11 11 14 18 14 18 4 12 17 20 17 20 19 19 16 16 -60.7202 51.7206 -94.7006 11.0045 11.4475 117.1526 34.6031 -71.037 98.5824 -129.1482 -152.953 -20.6836 -98.6829 19.6712 -54.9898 168.9394 -165.4755 58.4537 134.2546 13.9963 -44.1423 -169.9713 82.6574 -43.1717 171.0462 -68.9251 -17.7788 86.0865 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 245 A 238 A 364 245 393.2014451584 21 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= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 42 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00054 0.00086 0.00230 0.00363 0.00499 0.00716 0.01053 0.01141 0.01402 0.01624 0.01792 0.02043 0.02310 0.02832 0.03371 0.03653 0.04004 0.04286 0.04373 0.04750 0.05460 0.05840 0.06004 0.06686 0.07491 0.07568 0.08195 0.08500 0.08749 0.10019 0.10224 0.10970 0.11657 0.12248 0.13792 0.14217 0.15083 0.17035 0.19899 0.21151 0.39510 0.44587 0.47504 0.49748 0.50245 0.50730 0.51862 0.53793 0.54229 0.54599 0.55674 0.55854 0.55958 0.56187 0.60069 0.93678 -5.39321572e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.86719 1.81497 3.35977 3.29107 1.81762 1.85576 1.83495 3.11149 1.81629 1.86032 3.26390 3.33383 1.89380 1.81741 1.86684 3.48087 1.81713 1.84555 3.46281 1.84688 1.83462 1.86875 1.73875 2.29166 2.87659 1.85509 1.84019 1.83625 1.85993 2.18205 1.81764 2.84429 2.18303 1.87034 1.76440 1.87415 2.14149 1.80043 1.84712 2.06781 1.89905 1.85589 1.81996 1.82957 2.95205 2.96499 3.07416 2.95377 3.04686 2.85081 3.34190 2.91247 2.97524 -2.54920 -0.12674 -1.23336 0.63572 0.85550 2.72458 1.35620 -0.57188 1.56379 -2.39013 -2.79106 -0.46180 -2.35500 -0.01937 -0.57620 -2.87826 -2.68399 1.29714 2.58832 0.48800 -1.14675 2.94818 0.96361 -1.22464 -2.50421 -0.39517 -0.75051 1.17082 0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00004 0.00001 -0.00007 -0.00000 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00010 0.00003 -0.00056 0.00093 0.00004 0.00010 0.00004 -0.00117 0.00000 0.00017 0.00056 -0.00140 0.00027 0.00005 0.00002 0.00022 0.00003 0.00003 0.00023 0.00004 0.00004 -0.00006 -0.00053 -0.00038 0.00039 0.00002 0.00046 0.00032 0.00030 -0.00008 0.00011 -0.00058 -0.00018 -0.00001 0.00015 -0.00020 -0.00039 0.00014 0.00008 0.00004 -0.00040 -0.00042 0.00025 -0.00000 0.00058 -0.00007 0.00012 0.00009 -0.00048 0.00013 -0.00034 0.00012 0.00091 0.00338 0.00254 -0.00113 -0.00058 -0.00228 -0.00174 -0.00221 -0.00215 -0.00092 -0.00099 -0.00059 -0.00066 -0.00133 -0.00117 0.00007 0.00057 -0.00048 0.00003 0.00144 0.00142 0.00017 0.00001 0.00003 -0.00013 0.00425 0.00406 -0.00457 -0.00446 0.00001 -0.00001 0.00125 -0.00012 -0.00001 -0.00009 0.00003 -0.00040 0.00000 -0.00009 0.00032 0.00083 0.00007 -0.00001 -0.00006 -0.00033 -0.00001 -0.00000 -0.00027 -0.00002 -0.00001 0.00001 -0.00017 0.00006 -0.00001 -0.00005 -0.00010 -0.00081 -0.00009 0.00011 -0.00004 0.00010 0.00019 -0.00004 -0.00016 0.00015 -0.00021 -0.00024 0.00010 -0.00039 0.00038 0.00010 0.00002 0.00003 0.00025 -0.00001 0.00010 -0.00041 -0.00064 0.00010 -0.00051 -0.00021 -0.00020 0.00008 0.00004 0.00078 -0.00015 0.00065 -0.00028 -0.00008 -0.00016 0.00031 0.00037 -0.00002 0.00004 -0.00027 -0.00021 0.00021 0.00045 0.00040 0.00064 -0.00027 -0.00019 -0.00096 -0.00069 -0.00097 -0.00070 -0.00002 0.00015 -0.00022 -0.00016 -0.00009 0.00002 0.00069 0.00081 0.00002 0.00002 0.00008 -0.00157 0.00001 0.00008 0.00088 -0.00057 0.00034 0.00004 -0.00005 -0.00011 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00005 -0.00070 -0.00032 0.00038 -0.00003 0.00036 -0.00049 0.00021 0.00003 0.00008 -0.00048 0.00001 -0.00005 -0.00000 -0.00005 -0.00060 -0.00010 0.00019 -0.00035 -0.00003 -0.00033 0.00027 0.00003 0.00083 -0.00007 0.00022 -0.00032 -0.00112 0.00023 -0.00085 -0.00008 0.00071 0.00345 0.00258 -0.00035 -0.00073 -0.00164 -0.00202 -0.00229 -0.00231 -0.00060 -0.00061 -0.00061 -0.00062 -0.00160 -0.00138 0.00028 0.00102 -0.00008 0.00066 0.00117 0.00123 -0.00080 -0.00068 -0.00094 -0.00082 0.00423 0.00421 -0.00479 -0.00461 1.86710 1.81499 3.36047 3.29188 1.81765 1.85578 1.83503 3.10991 1.81630 1.86040 3.26478 3.33326 1.89414 1.81745 1.86679 3.48076 1.81715 1.84557 3.46277 1.84690 1.83465 1.86870 1.73805 2.29134 2.87697 1.85505 1.84055 1.83576 1.86014 2.18207 1.81771 2.84382 2.18304 1.87029 1.76439 1.87410 2.14090 1.80033 1.84731 2.06746 1.89903 1.85557 1.82022 1.82960 2.95288 2.96492 3.07438 2.95346 3.04573 2.85105 3.34105 2.91239 2.97595 -2.54575 -0.12416 -1.23371 0.63499 0.85386 2.72256 1.35391 -0.57419 1.56319 -2.39074 -2.79167 -0.46242 -2.35660 -0.02075 -0.57592 -2.87724 -2.68407 1.29780 2.58949 0.48923 -1.14755 2.94750 0.96267 -1.22547 -2.49997 -0.39096 -0.75530 1.16621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000022 0.001684 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.686241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9881 0.9604 1.7779 1.7416 0.9618 0.982 0.971 1.6465 0.9611 0.9844 1.7272 1.7642 1.0022 0.9617 0.9879 1.842 0.9616 0.9766 1.8324 0.9773 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 7 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 10 15 15 11 10 12 12 15 18 18 18 20 20 20 21 21 19 107.0716 99.6229 131.3027 164.8167 106.2886 105.4351 105.2095 106.566 125.0222 104.1429 162.966 125.0785 107.1626 101.0924 107.3809 122.6984 103.1571 105.8323 118.477 108.8078 106.3347 104.2758 104.8267 169.1401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A25 A26 A27 A28 A29 A30 A31 1 5 7 13 1 5 7 6 12 15 18 6 12 15 5 11 13 16 5 11 13 17 2 5 1 17 2 5 -1 -1 -1 -1 -2 -2 -2 169.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1366 169.2387 174.5721 163.3396 191.4768 166.8722 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 3 6 2 2 3 3 1 1 6 6 9 9 8 15 8 8 10 10 7 7 14 14 15 15 17 18 2 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 10 10 13 13 13 13 16 16 19 2 2 5 5 5 5 19 19 11 11 11 11 10 10 13 13 13 13 11 11 16 16 16 16 20 20 20 19 19 9 12 9 12 20 21 4 10 4 10 11 11 14 18 14 18 4 12 17 20 17 20 19 19 16 -146.0585 -7.2615 -70.6665 36.4243 49.0163 156.1072 77.7043 -32.7665 89.5988 -136.9445 -159.916 -26.4593 -134.9317 -1.11 -33.0136 -164.9121 -153.7812 74.3204 148.2996 27.9601 -65.704 168.9184 55.2107 -70.1668 -143.4804 -22.6415 -43.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185005999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7308,2.0177,-1.6937;1.218,1.9321,-.8444;1.1664,1.3828,-2.2677;-1.2349,1.496,2.2538;-1.5544,.9227,-.7699;-.7986,1.3841,-1.2067;-1.2852,-1.8418,1.8711;-2.214,-1.9523,2.0819;-1.4639,-.0041,-1.026;-1.1021,-.8827,1.992;-.8364,.8019,1.7261;-1.1679,.9209,.7862;-.7236,-1.9542,-.7257;-1.0393,-2.7591,-1.1388;-.9392,-2.0168,.2384;1.8582,-1.0325,-1.0291;2.4679,-1.7651,-.9361;.9629,-1.4131,-.9551;1.8986,1.2371,.6476;2.0311,.3744,.2203;1.1189,1.1191,1.2067; 0.000000 0.982867 0.000000 0.960386 1.526480 0.000000 4.440670 3.975670 5.120860 0.000000 2.697224 2.951400 3.139773 3.094086 0.000000 1.725620 2.120869 2.233148 3.489693 0.987431 0.000000 5.627463 5.280363 5.791177 3.360032 3.832705 4.485085 0.000000 6.220017 5.952354 6.439626 3.588734 4.102827 4.893852 0.958831 0.000000 3.057842 3.312737 3.222379 3.613805 0.965780 1.549960 3.435412 3.743918 0.000000 5.035514 4.620694 5.331323 2.396727 3.330428 3.932153 0.983886 1.545507 3.163972 0.000000 3.953384 3.479216 4.505380 0.958703 2.599963 2.990202 2.685467 3.100061 2.935475 1.726041 0.000000 3.310312 3.061644 3.871503 1.577637 1.603402 2.079088 2.970438 3.320970 2.056068 2.170538 1.003647 0.000000 4.339221 4.345961 4.133453 4.587229 2.994794 3.373620 2.659185 3.178620 2.107390 2.945676 3.690523 3.278690 0.000000 5.124380 5.214335 4.826425 5.445577 3.735954 4.150760 3.156216 3.521934 2.789844 3.650601 4.574904 4.155166 0.958219 0.000000 4.774863 4.628128 4.719202 4.060668 3.167906 3.697838 1.678133 2.242279 2.434084 2.094708 3.188865 2.997125 0.989842 1.567730 0.000000 3.319157 3.038592 2.801111 5.170944 3.941620 3.595864 4.352854 5.206489 3.477654 4.232366 4.268141 4.033460 2.758180 3.374677 3.225043 0.000000 4.231001 3.903857 3.657334 5.875471 4.840566 4.545397 4.687415 5.573459 4.309072 4.700741 4.959315 4.837360 3.204032 3.650899 3.612610 0.957620 0.000000 3.517046 3.356675 3.095283 4.856962 3.439049 3.315144 3.636656 4.427977 2.807047 3.637408 3.915616 3.608322 1.786044 2.419572 2.325284 0.975623 1.545720 0.000000 2.730399 1.781122 3.009381 3.530716 3.745904 3.276430 4.594952 5.398490 3.955765 3.912196 2.971970 3.085855 4.352821 5.271883 4.336922 2.822167 3.441791 3.235404 0.000000 2.838101 2.054558 2.820371 4.007521 3.759948 3.326099 4.316784 5.186549 3.729799 3.812621 3.266888 3.294305 3.729060 4.592733 3.813246 1.889539 2.470933 2.391128 0.971874 0.000000 3.061097 2.208510 3.484640 2.603694 3.330483 3.093742 3.871518 4.616128 3.594052 3.091454 2.047837 2.333549 4.071189 5.019969 3.873971 3.189829 3.837981 3.333097 0.966611 1.536117 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5731,-.393,.8895;2.3862,-.5575,-.0613;2.7066,.5571,.9312;-.8667,-2.7819,-.5872;.0702,-.9519,1.7251;1.0263,-.7766,1.5513;-2.8432,-.0647,-.6018;-3.5652,-.464,-.1132;-.3431,-.0795,1.7543;-2.1813,-.7825,-.7231;-.8156,-1.825,-.5581;-.471,-1.5771,.3514;-1.303,1.5569,.8367;-1.8001,2.2504,1.2727;-1.9457,1.0315,.2976;.9576,2.056,-.6627;.8021,2.8154,-1.225;.1501,1.9451,-.1265;1.6063,-.5025,-1.6617;1.3432,.4243,-1.5341;.7956,-1.0108,-1.5249; 1.3997709 0.9702340 0.8647842 -19.15076 -19.14387 -19.14023 -19.13432 -19.12002 -19.11551 -19.10803 -1.04945 -1.03620 -1.02918 -1.02277 -1.01427 -1.00424 -0.99278 -0.57365 -0.56058 -0.55145 -0.54897 -0.53460 -0.52423 -0.52033 -0.44998 -0.43441 -0.41646 -0.40804 -0.39855 -0.39073 -0.37221 -0.35050 -0.34270 -0.33487 -0.32981 -0.32313 -0.31249 -0.30082 -0.01164 0.02170 0.02898 0.04840 0.05748 0.08482 0.09463 0.10194 0.11421 0.12571 0.13394 0.13791 0.14204 0.14924 0.16167 0.16611 0.17654 0.18780 0.19491 0.19730 0.21060 0.21980 0.22324 0.23404 0.23855 0.24184 0.24880 0.25410 0.26134 0.26942 0.27342 0.28346 0.28648 0.29691 0.31402 0.33397 0.34700 0.36688 0.42098 0.43344 0.44668 0.48083 0.48521 0.50110 0.50747 0.52550 0.54588 0.54797 0.55563 0.56772 0.57569 0.58840 0.62085 0.63864 0.64936 0.65097 0.88520 0.92539 0.93294 0.95084 0.96626 0.98052 0.99316 1.00766 1.01626 1.02735 1.03310 1.04335 1.04911 1.05167 1.06139 1.06874 1.08057 1.08182 1.09518 1.10665 1.12171 1.19856 1.22322 1.24231 1.26180 1.27493 1.29337 1.30183 1.32341 1.32491 1.34024 1.35524 1.37248 1.38903 1.40491 1.41601 1.44603 1.47560 1.48662 1.51571 1.53264 1.53736 1.55618 1.59788 1.61263 1.62538 1.63378 1.66964 1.67322 1.70753 1.72210 1.74858 1.74930 1.77480 1.80194 1.83650 2.00019 2.02252 2.03103 2.03453 2.04673 2.13454 2.17221 2.24829 2.28779 2.30878 2.33428 2.34510 2.39872 2.44955 2.47695 2.50893 2.51510 2.56272 2.60543 2.66192 2.67039 2.67988 2.69171 2.70582 2.73113 2.76127 2.81550 2.84450 3.06020 3.07455 3.08300 3.08727 3.10950 3.12073 3.12146 3.13029 3.14404 3.15900 3.16596 3.19665 3.19892 3.24040 3.28867 3.29212 3.30531 3.32618 3.33433 3.34412 3.36779 3.65216 3.66446 3.69714 3.70963 3.71624 3.76363 3.77116 3.87782 3.89089 3.90038 3.91552 3.92429 3.92534 3.93789 4.96402 4.97291 4.99432 5.00992 5.01944 5.04506 5.07072 5.36565 5.37409 5.39290 5.41111 5.42683 5.43520 5.48622 5.62531 5.65048 5.66356 5.67646 5.69096 5.69545 5.71433 49.85516 49.88436 49.89091 49.90979 49.91523 49.94511 49.96534 1-A. -4.5827 2.1406 0.6819 5.1038 -47.7381 -33.5029 -54.6949 4.8657 -3.4618 3.2799 -2.4261 11.8091 -9.3829 4.8657 -3.4618 3.2799 -52.7175 5.1547 1.6359 -17.0144 8.4811 19.1255 -8.1724 20.8935 -11.1795 -8.0777 -828.8446 -355.2220 -428.7203 63.3502 -53.9760 1.7461 4.0111 8.1859 10.9173 -211.2782 -246.0909 -132.5323 22.8298 -17.5178 10.7753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; 0.000000 0.988073 0.000000 0.960441 1.567137 0.000000 4.271475 3.925637 5.220531 0.000000 2.723513 2.951402 3.488628 3.156688 0.000000 1.777916 2.173611 2.517452 3.531601 0.982027 0.000000 5.727584 5.283085 6.488604 3.421250 3.821077 4.534898 0.000000 6.501716 6.109871 7.299757 3.741715 4.390102 5.198369 0.961142 0.000000 3.161064 3.273716 3.791332 3.690927 0.971014 1.562736 3.439698 4.073022 0.000000 5.104483 4.644807 5.931748 2.447017 3.336930 3.997880 0.984437 1.559635 3.188202 0.000000 3.877005 3.454880 4.794804 0.961845 2.635895 3.043632 2.720766 3.234643 2.981366 1.764189 0.000000 3.258296 3.051304 4.178767 1.580612 1.646527 2.129815 2.991511 3.538909 2.119625 2.190198 1.002154 0.000000 4.627737 4.439591 5.114766 4.651638 2.891799 3.395034 2.688868 3.390696 1.975559 3.003371 3.757209 3.313253 0.000000 5.388282 5.286163 5.800719 5.499673 3.565513 4.097895 3.252126 3.789219 2.616254 3.739910 4.637815 4.161442 0.961735 0.000000 5.043433 4.755227 5.653743 4.171208 3.103043 3.755277 1.727180 2.410880 2.356617 2.187047 3.302966 3.065359 0.987887 1.571139 0.000000 4.200546 3.569323 4.434018 5.173787 4.178052 4.075243 3.979482 4.927499 3.597507 3.997702 4.251550 4.147772 2.806984 3.465016 3.140862 0.000000 5.119064 4.428101 5.364921 5.629213 4.964138 4.955641 4.018928 4.925214 4.346730 4.182630 4.710293 4.759426 3.225384 3.777574 3.387246 0.961585 0.000000 4.202272 3.728445 4.524521 4.934087 3.607400 3.677719 3.408169 4.325071 2.884551 3.535366 3.979301 3.747120 1.841996 2.496374 2.279752 0.976620 1.546238 0.000000 2.707536 1.741558 3.233113 3.520166 3.623694 3.239109 4.455836 5.325769 3.733894 3.837949 2.926747 3.015015 4.260744 5.191640 4.315310 2.798330 3.400869 3.198210 0.000000 3.108727 2.223872 3.517150 4.013444 3.704553 3.409557 4.137744 5.070385 3.555671 3.717001 3.246885 3.279723 3.665700 4.553251 3.792672 1.832440 2.441883 2.337848 0.977329 0.000000 3.025597 2.193037 3.751091 2.594236 3.269535 3.111548 3.769136 4.571162 3.461470 3.036176 2.007029 2.282765 4.045364 5.006006 3.907658 3.146525 3.671244 3.331842 0.970841 1.543796 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8879,-.2665,.6526;2.5304,.1018,-.1917;3.5292,.3656,.9868;-.057,-2.6023,-1.3766;.4734,-1.2582,1.43;1.3849,-.8992,1.3608;-2.6945,-.5692,-.5924;-3.4288,-1.1892,-.5801;-.0977,-.5081,1.6625;-1.907,-1.0728,-.9011;-.2739,-1.7222,-1.0548;.0456,-1.667,-.1065;-1.5486,.8091,1.4119;-2.1089,1.096,2.139;-2.1204,.3145,.7761;-.1356,2.4693,-.3563;-.7858,2.9566,-.8706;-.6417,1.9908,.3283;1.5157,.543,-1.5366;.9528,1.2792,-1.2263;.9094,-.2087,-1.6357; 1.3488085 0.9508998 0.8435228 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.80297079e+00 8.42188462e-01 2.68269745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002240568 0.001965810 -0.000251950 0.001915239 0.000584780 0.001172553 0.002051691 -0.001622235 -0.002651725 -0.001155857 0.002304267 0.002285555 -0.000988860 0.000937194 0.001014651 -0.000063184 0.000570422 -0.001641813 0.002393350 -0.001569082 -0.001213360 -0.003070172 -0.000849562 0.001949499 0.000190222 -0.003785512 -0.001705264 -0.000187689 0.001881418 0.001446089 0.003494521 -0.001031595 0.000002711 -0.001242836 0.001144498 -0.000214380 0.001095644 0.004701757 -0.001483482 -0.001187788 -0.002822461 -0.001657223 -0.000818222 -0.001643792 0.001334741 0.001155427 0.005467546 0.000278363 0.002507505 -0.003172976 -0.000208128 -0.002738636 -0.002205103 -0.000157861 0.001252172 0.002659335 -0.000774435 0.000312404 -0.002620289 -0.000788833 -0.002674363 -0.000894420 0.003264291 0.005467546 0.001980153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321926581001 -535.321927221675 -0.000000640674 -535.321927211639 0.000000010037 -535.321927236636 -0.000000024998 -535.321927236898 -0.000000000262 -535.321927236907 -0.000000000009 -535.321927237 6 5.336119605123e+02 -2.044455098282e+03 5.865622465669e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT7724S Mon Apr 24 13:59:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.631640 0.360521 0.263431 0.292859 -0.677295 0.428287 -0.646751 0.260045 0.307842 0.394173 -0.754606 0.405694 -0.753466 0.304115 0.417876 -0.702055 0.285997 0.409498 -0.663295 0.350453 0.348319 -0.00000 -19.15067 -19.14224 -19.13784 -19.12780 -19.11235 -19.11103 -19.10198 -1.04484 -1.03181 -1.02319 -1.01664 -1.00593 -0.99592 -0.98507 -0.57296 -0.55764 -0.54486 -0.54089 -0.53567 -0.51875 -0.51459 -0.44444 -0.42772 -0.41215 -0.40454 -0.38938 -0.38255 -0.36307 -0.34717 -0.34066 -0.33196 -0.32070 -0.31595 -0.30723 -0.29812 -0.00744 0.02532 0.03334 0.04565 0.05318 0.09210 0.09859 0.10873 0.11753 0.12100 0.13267 0.13692 0.14569 0.15559 0.16158 0.17081 0.17535 0.18278 0.19009 0.20260 0.21606 0.22333 0.22697 0.23779 0.24000 0.24869 0.25426 0.25845 0.26446 0.27048 0.27581 0.28363 0.28980 0.29546 0.30791 0.32687 0.34152 0.36935 0.39011 0.42818 0.44562 0.48441 0.49281 0.50901 0.51257 0.52527 0.54424 0.55738 0.56363 0.57358 0.58167 0.59243 0.60588 0.61685 0.64110 0.64984 0.89997 0.92631 0.95157 0.96712 0.97265 0.99818 1.01396 1.01812 1.02068 1.02864 1.03837 1.03999 1.04980 1.05609 1.05842 1.06750 1.08433 1.08601 1.11463 1.11877 1.13519 1.21376 1.23300 1.24929 1.26048 1.27354 1.28454 1.29776 1.32125 1.33707 1.34194 1.35217 1.37126 1.38261 1.39478 1.41782 1.43551 1.45963 1.46539 1.48744 1.49914 1.52256 1.58090 1.59135 1.59612 1.61164 1.64279 1.67190 1.69326 1.70936 1.72125 1.75625 1.76764 1.78863 1.83478 1.84261 2.00581 2.01526 2.02221 2.03126 2.04076 2.18270 2.19336 2.28601 2.29152 2.29951 2.31169 2.32121 2.38278 2.42124 2.46210 2.47316 2.48960 2.51429 2.52470 2.64352 2.66505 2.67299 2.68230 2.71775 2.73419 2.76583 2.80040 2.80668 3.05691 3.07047 3.09015 3.09093 3.11355 3.11781 3.12901 3.13135 3.15319 3.15583 3.17040 3.17852 3.20714 3.24844 3.28841 3.29503 3.30661 3.31648 3.32801 3.34165 3.36456 3.67221 3.67748 3.69337 3.70479 3.71927 3.75145 3.77233 3.88445 3.89427 3.89697 3.91774 3.92153 3.93045 3.94042 4.95506 4.97962 4.99604 5.00521 5.02316 5.04512 5.06791 5.35715 5.37757 5.38926 5.39868 5.40427 5.44279 5.48097 5.62294 5.63905 5.65634 5.66390 5.67974 5.70037 5.71570 49.85297 49.87337 49.89150 49.89546 49.91000 49.94650 49.96349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.680037 0.380597 0.275558 0.288947 -0.639075 0.377676 -0.654761 0.281359 0.322897 0.379035 -0.724405 0.384559 -0.716616 0.301735 0.391722 -0.645422 0.261855 0.372871 -0.666163 0.386042 0.321624 -0.00000 -1.72105598e+00 -3.90615573e-02 3.54933898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3745 -0.0993 0.9022 4.4676 -38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680 3.9717 1.1028 -5.0745 2.3481 0.3364 8.0680 -28.6090 -12.4547 13.9390 -22.0410 5.6712 24.5334 -15.6083 7.5275 -23.0334 2.3068 -715.0606 -478.0900 -392.1986 106.9406 23.6556 -28.6230 20.2843 -9.4435 40.7609 -207.1721 -198.9021 -137.3926 40.6153 6.1641 -16.3190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3219272 9.945E-9 3.809E-5 -4.3008868,1.457952,2.8429348,2.1076563,-5.4747209,1.461235 C01 [X(H14O7)] -0.9055625 -1.4420206 0.4359711 0.000072918 0.000036902 -0.000047264 -0.000009426 0.000029250 0.000043445 -0.000010862 -0.000010202 -0.000003025 0.000011141 0.000001155 -0.000017843 0.000014596 0.000085674 0.000008781 -0.000071586 -0.000068147 0.000028251 0.000002252 0.000020113 0.000010206 0.000009191 0.000016834 0.000015143 0.000016646 -0.000017064 0.000049019 -0.000017810 -0.000060878 -0.000013505 -0.000008343 0.000026767 0.000074947 -0.000017391 -0.000037847 -0.000111383 -0.000057014 -0.000017736 0.000031612 0.000024940 0.000013886 -0.000011751 0.000052567 0.000012670 -0.000046744 -0.000032507 -0.000021300 0.000021767 0.000007260 0.000032443 0.000015941 0.000006488 -0.000026187 -0.000004152 0.000002587 -0.000060912 0.000057009 -0.000004523 0.000046147 -0.000089008 0.000008876 -0.000001569 -0.000011448 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF67 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; Optimization 7H2O-solo/ CONF67 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF67/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9881 0.9604 1.7779 1.7416 0.9618 0.982 0.971 1.6465 0.9611 0.9844 1.7272 1.7642 1.0022 0.9617 0.9879 1.842 0.9616 0.9766 1.8324 0.9773 0.9708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 7 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 10 15 15 11 10 12 12 15 18 18 18 20 20 20 21 21 19 107.0716 99.6229 131.3027 164.8167 106.2886 105.4351 105.2095 106.566 125.0222 104.1429 162.966 125.0785 107.1626 101.0924 107.3809 122.6984 103.1571 105.8323 118.477 108.8078 106.3347 104.2758 104.8267 169.1401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 1 5 7 13 1 5 7 13 6 12 15 18 6 12 15 18 5 11 13 16 5 11 13 16 17 2 5 1 17 2 5 1 -1 -1 -1 -1 -2 -2 -2 -2 169.8816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1366 169.2387 174.5721 163.3396 191.4768 166.8722 170.4685 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 3 6 2 2 3 3 1 1 6 6 9 9 8 15 8 8 10 10 7 7 14 14 15 15 17 18 2 21 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 10 10 13 13 13 13 16 16 19 19 2 2 5 5 5 5 19 19 11 11 11 11 10 10 13 13 13 13 11 11 16 16 16 16 20 20 20 20 19 19 9 12 9 12 20 21 4 10 4 10 11 11 14 18 14 18 4 12 17 20 17 20 19 19 16 16 -146.0585 -7.2615 -70.6665 36.4243 49.0163 156.1072 77.7043 -32.7665 89.5988 -136.9445 -159.916 -26.4593 -134.9317 -1.11 -33.0136 -164.9121 -153.7812 74.3204 148.2996 27.9601 -65.704 168.9184 55.2107 -70.1668 -143.4804 -22.6415 -43.0008 67.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00034 0.00036 0.00112 0.00167 0.00205 0.00256 0.00449 0.00498 0.00623 0.00753 0.00838 0.00917 0.01151 0.01228 0.01252 0.01422 0.01545 0.01631 0.01656 0.01786 0.01890 0.01918 0.02095 0.02143 0.02313 0.02383 0.02458 0.02782 0.03244 0.03634 0.04370 0.05121 0.06081 0.06838 0.07175 0.07550 0.08350 0.09056 0.10979 0.11609 0.24579 0.28662 0.41280 0.44524 0.44671 0.45792 0.47480 0.48294 0.49261 0.49573 0.49818 0.54101 0.54156 0.54175 0.54305 0.54533 Angle between quadratic step and forces= 80.04 degrees. 1 2 3 0.00778701 0.00016646 0.00000005 0.00013065 0.00001713 0.00001713 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.86719 1.81497 3.35977 3.29107 1.81762 1.85576 1.83495 3.11149 1.81629 1.86032 3.26390 3.33383 1.89380 1.81741 1.86684 3.48087 1.81713 1.84555 3.46281 1.84688 1.83462 1.86875 1.73875 2.29166 2.87659 1.85509 1.84019 1.83625 1.85993 2.18205 1.81764 2.84429 2.18303 1.87034 1.76440 1.87415 2.14149 1.80043 1.84712 2.06781 1.89905 1.85589 1.81996 1.82957 2.95205 2.96499 3.07416 2.95377 3.04686 2.85081 3.34190 2.91247 2.97524 -2.54920 -0.12674 -1.23336 0.63572 0.85550 2.72458 1.35620 -0.57188 1.56379 -2.39013 -2.79106 -0.46180 -2.35500 -0.01937 -0.57620 -2.87826 -2.68399 1.29714 2.58832 0.48800 -1.14675 2.94818 0.96361 -1.22464 -2.50421 -0.39517 -0.75051 1.17082 0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00004 0.00001 -0.00007 -0.00000 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00003 0.00000 0.00425 0.00086 -0.00004 -0.00027 0.00010 -0.00270 -0.00003 -0.00010 0.00138 0.00032 0.00041 -0.00003 -0.00029 0.00110 0.00003 -0.00008 -0.00115 0.00006 -0.00002 -0.00021 -0.00141 -0.00177 0.00005 0.00009 0.00150 -0.00205 0.00010 0.00388 -0.00015 0.00028 0.00160 -0.00012 0.00150 0.00046 -0.00043 -0.00564 -0.00012 -0.00830 0.00099 -0.00085 0.00028 -0.00031 0.00531 -0.00095 0.00027 -0.00139 -0.00091 0.00085 -0.00139 -0.00338 -0.00250 0.01638 0.01318 -0.00187 -0.00349 -0.00536 -0.00699 -0.01294 -0.01238 0.00125 0.00404 0.00119 0.00399 -0.01246 -0.00775 0.00577 0.01071 0.00256 0.00750 0.00343 0.00118 -0.01750 -0.00679 -0.02255 -0.01185 0.05280 0.04748 -0.04035 -0.04049 -0.00003 0.00000 0.00425 0.00086 -0.00004 -0.00027 0.00010 -0.00270 -0.00003 -0.00009 0.00139 0.00033 0.00041 -0.00003 -0.00029 0.00110 0.00003 -0.00008 -0.00116 0.00005 -0.00002 -0.00019 -0.00141 -0.00180 0.00003 0.00008 0.00152 -0.00206 0.00010 0.00388 -0.00016 0.00028 0.00161 -0.00012 0.00150 0.00046 -0.00043 -0.00565 -0.00012 -0.00830 0.00093 -0.00086 0.00028 -0.00033 0.00526 -0.00097 0.00027 -0.00142 -0.00095 0.00089 -0.00136 -0.00338 -0.00251 0.01635 0.01313 -0.00187 -0.00351 -0.00537 -0.00700 -0.01299 -0.01240 0.00126 0.00406 0.00119 0.00399 -0.01245 -0.00775 0.00577 0.01071 0.00256 0.00749 0.00344 0.00118 -0.01750 -0.00678 -0.02254 -0.01182 0.05281 0.04749 -0.04033 -0.04050 1.86716 1.81497 3.36403 3.29192 1.81759 1.85550 1.83505 3.10878 1.81626 1.86022 3.26528 3.33416 1.89420 1.81738 1.86655 3.48197 1.81716 1.84546 3.46165 1.84693 1.83460 1.86856 1.73733 2.28987 2.87662 1.85517 1.84171 1.83419 1.86002 2.18593 1.81748 2.84457 2.18464 1.87022 1.76589 1.87461 2.14106 1.79478 1.84701 2.05951 1.89998 1.85503 1.82023 1.82924 2.95731 2.96402 3.07444 2.95235 3.04591 2.85170 3.34054 2.90909 2.97273 -2.53285 -0.11360 -1.23524 0.63222 0.85013 2.71758 1.34321 -0.58428 1.56505 -2.38608 -2.78987 -0.45781 -2.36746 -0.02713 -0.57042 -2.86755 -2.68143 1.30463 2.59175 0.48918 -1.16425 2.94140 0.94107 -1.23646 -2.45139 -0.34768 -0.79084 1.13032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000022 0.042925 0.007929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747533e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.9766692448 21 21 21 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) -0.0177052786 0.000000 0.988073 0.000000 0.960441 1.567137 0.000000 4.271475 3.925637 5.220531 0.000000 2.723513 2.951402 3.488628 3.156688 0.000000 1.777916 2.173611 2.517452 3.531601 0.982027 0.000000 5.727584 5.283085 6.488604 3.421250 3.821077 4.534898 0.000000 6.501716 6.109871 7.299757 3.741715 4.390102 5.198369 0.961142 0.000000 3.161064 3.273716 3.791332 3.690927 0.971014 1.562736 3.439698 4.073022 0.000000 5.104483 4.644807 5.931748 2.447017 3.336930 3.997880 0.984437 1.559635 3.188202 0.000000 3.877005 3.454880 4.794804 0.961845 2.635895 3.043632 2.720766 3.234643 2.981366 1.764189 0.000000 3.258296 3.051304 4.178767 1.580612 1.646527 2.129815 2.991511 3.538909 2.119625 2.190198 1.002154 0.000000 4.627737 4.439591 5.114766 4.651638 2.891799 3.395034 2.688868 3.390696 1.975559 3.003371 3.757209 3.313253 0.000000 5.388282 5.286163 5.800719 5.499673 3.565513 4.097895 3.252126 3.789219 2.616254 3.739910 4.637815 4.161442 0.961735 0.000000 5.043433 4.755227 5.653743 4.171208 3.103043 3.755277 1.727180 2.410880 2.356617 2.187047 3.302966 3.065359 0.987887 1.571139 0.000000 4.200546 3.569323 4.434018 5.173787 4.178052 4.075243 3.979482 4.927499 3.597507 3.997702 4.251550 4.147772 2.806984 3.465016 3.140862 0.000000 5.119064 4.428101 5.364921 5.629213 4.964138 4.955641 4.018928 4.925214 4.346730 4.182630 4.710293 4.759426 3.225384 3.777574 3.387246 0.961585 0.000000 4.202272 3.728445 4.524521 4.934087 3.607400 3.677719 3.408169 4.325071 2.884551 3.535366 3.979301 3.747120 1.841996 2.496374 2.279752 0.976620 1.546238 0.000000 2.707536 1.741558 3.233113 3.520166 3.623694 3.239109 4.455836 5.325769 3.733894 3.837949 2.926747 3.015015 4.260744 5.191640 4.315310 2.798330 3.400869 3.198210 0.000000 3.108727 2.223872 3.517150 4.013444 3.704553 3.409557 4.137744 5.070385 3.555671 3.717001 3.246885 3.279723 3.665700 4.553251 3.792672 1.832440 2.441883 2.337848 0.977329 0.000000 3.025597 2.193037 3.751091 2.594236 3.269535 3.111548 3.769136 4.571162 3.461470 3.036176 2.007029 2.282765 4.045364 5.006006 3.907658 3.146525 3.671244 3.331842 0.970841 1.543796 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8879,-.2665,.6526;2.5304,.1018,-.1917;3.5292,.3656,.9868;-.057,-2.6023,-1.3766;.4734,-1.2582,1.43;1.3849,-.8992,1.3608;-2.6945,-.5692,-.5924;-3.4288,-1.1892,-.5801;-.0977,-.5081,1.6625;-1.907,-1.0728,-.9011;-.2739,-1.7222,-1.0548;.0456,-1.667,-.1065;-1.5486,.8091,1.4119;-2.1089,1.096,2.139;-2.1204,.3145,.7761;-.1356,2.4693,-.3563;-.7858,2.9566,-.8706;-.6417,1.9908,.3283;1.5157,.543,-1.5366;.9528,1.2792,-1.2263;.9094,-.2087,-1.6357; 1.3488085 0.9508998 0.8435228 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.321927236922 -535.321927237 1 5.336119563632e+02 -2.044455088387e+03 5.865622408205e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.06D+01 1.08D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.55D+00 1.62D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.28D-02 1.20D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.64D-05 7.24D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.73D-08 2.26D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.65D-11 6.13D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D-14 3.24D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 3.70D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.259 0.149 59.812 0.537 1.778 59.832 73.668 0.339 70.428 0.533 2.599 70.872 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1610.200S Mon Apr 24 14:03:12 2023 -19.15067 -19.14224 -19.13784 -19.12780 -19.11235 -19.11103 -19.10198 -1.04484 -1.03181 -1.02319 -1.01664 -1.00593 -0.99592 -0.98507 -0.57296 -0.55764 -0.54486 -0.54089 -0.53567 -0.51875 -0.51459 -0.44444 -0.42772 -0.41215 -0.40454 -0.38938 -0.38255 -0.36307 -0.34717 -0.34066 -0.33196 -0.32070 -0.31595 -0.30723 -0.29812 -0.00744 0.02532 0.03334 0.04565 0.05318 0.09210 0.09859 0.10873 0.11753 0.12100 0.13267 0.13692 0.14569 0.15559 0.16158 0.17081 0.17535 0.18278 0.19009 0.20260 0.21606 0.22333 0.22697 0.23779 0.24000 0.24869 0.25426 0.25845 0.26446 0.27048 0.27581 0.28363 0.28980 0.29546 0.30791 0.32687 0.34152 0.36935 0.39011 0.42818 0.44562 0.48441 0.49281 0.50901 0.51257 0.52527 0.54424 0.55738 0.56363 0.57358 0.58167 0.59243 0.60588 0.61685 0.64110 0.64984 0.89997 0.92631 0.95157 0.96712 0.97265 0.99818 1.01396 1.01812 1.02068 1.02864 1.03837 1.03999 1.04980 1.05609 1.05842 1.06750 1.08433 1.08601 1.11463 1.11877 1.13519 1.21376 1.23300 1.24929 1.26048 1.27354 1.28454 1.29776 1.32125 1.33707 1.34194 1.35217 1.37126 1.38261 1.39478 1.41782 1.43551 1.45963 1.46539 1.48744 1.49914 1.52256 1.58090 1.59135 1.59612 1.61164 1.64279 1.67190 1.69326 1.70936 1.72125 1.75625 1.76764 1.78863 1.83478 1.84261 2.00581 2.01526 2.02221 2.03126 2.04076 2.18270 2.19336 2.28601 2.29152 2.29951 2.31169 2.32121 2.38278 2.42124 2.46210 2.47316 2.48960 2.51429 2.52470 2.64352 2.66505 2.67299 2.68230 2.71775 2.73419 2.76583 2.80040 2.80668 3.05691 3.07047 3.09015 3.09093 3.11355 3.11781 3.12901 3.13135 3.15319 3.15583 3.17040 3.17852 3.20714 3.24844 3.28841 3.29503 3.30661 3.31648 3.32801 3.34166 3.36456 3.67221 3.67748 3.69337 3.70479 3.71927 3.75145 3.77233 3.88445 3.89427 3.89697 3.91774 3.92153 3.93045 3.94042 4.95506 4.97962 4.99604 5.00521 5.02316 5.04512 5.06791 5.35715 5.37757 5.38926 5.39868 5.40427 5.44279 5.48097 5.62294 5.63905 5.65634 5.66390 5.67974 5.70037 5.71570 49.85297 49.87337 49.89150 49.89546 49.91000 49.94650 49.96349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.680037 0.380597 0.275558 0.288947 -0.639075 0.377676 -0.654761 0.281359 0.322897 0.379035 -0.724405 0.384559 -0.716616 0.301735 0.391721 -0.645422 0.261855 0.372871 -0.666163 0.386042 0.321624 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.023882 0.061498 0.005634 -0.050899 -0.023159 -0.010696 0.041503 0.00000 -1.72105585e+00 -3.90613518e-02 3.54933681e-01 6.52589799e+01 1.49205470e-01 5.98123740e+01 5.37321700e-01 1.77830168e+00 5.98316039e+01 -5.6552 -3.8090 -0.5365 -0.0011 -0.0004 -0.0001 35.6934 44.0127 54.6085 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 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6879 44.0120 54.6080 64.6125 85.3736 100.6046 165.4921 170.5958 194.6886 212.3886 227.9839 238.3170 240.5017 243.0228 246.9310 272.2609 279.5891 308.8591 314.6899 347.3257 396.0311 417.9467 450.7461 528.9984 545.0921 550.6049 570.0688 679.8370 704.3772 727.0048 759.7056 822.0619 846.6871 892.5109 967.1429 1120.6634 1640.2663 1656.0701 1658.5124 1665.5951 1673.7927 1689.5113 1701.8123 3088.8033 3348.1123 3359.2876 3458.2242 3499.1758 3562.9491 3605.5408 3709.0634 3714.9279 3877.9672 3881.4147 3885.0959 3888.7668 3896.1831 4.2750 4.6330 4.7279 5.6064 6.8606 7.1721 5.3100 4.8389 5.0908 1.4872 1.6908 3.1676 1.4340 2.5279 2.7230 5.6346 4.6003 3.9230 1.2074 1.1016 1.0793 1.0467 1.0513 1.0689 1.0625 1.0685 1.0455 1.0603 1.0810 1.0556 1.0551 1.0460 1.0584 1.0503 1.0553 1.0441 1.0777 1.0725 1.0727 1.0665 1.0692 1.0652 1.0714 1.0696 1.0653 1.0647 1.0626 1.0610 1.0600 1.0575 1.0692 1.0714 1.0659 1.0673 1.0690 1.0676 1.0672 0.0032 0.0053 0.0083 0.0138 0.0295 0.0428 0.0857 0.0830 0.1137 0.0395 0.0518 0.1060 0.0489 0.0880 0.0978 0.2461 0.2119 0.2205 0.0704 0.0783 0.0997 0.1077 0.1259 0.1762 0.1860 0.1909 0.2002 0.2887 0.3160 0.3287 0.3588 0.4165 0.4470 0.4929 0.5816 0.7726 1.7083 1.7331 1.7384 1.7433 1.7649 1.7915 1.8282 6.0124 7.0362 7.0792 7.4870 7.6541 7.9281 8.1000 8.6665 8.7118 9.4442 9.4733 9.5071 9.5118 9.5447 4.5062 6.1785 4.6364 0.2232 1.1560 1.9529 1.2469 1.4538 0.6616 69.0414 56.4306 68.6192 39.1222 51.7034 15.1328 40.0561 7.2009 95.8616 72.9632 30.6034 46.7201 41.5715 50.3362 114.8000 8.9553 70.1346 95.5451 200.2193 85.2312 183.6660 326.3801 265.7159 158.1810 41.4899 87.3029 126.2796 148.7639 49.6061 138.0862 14.6264 10.5516 4.7905 33.2964 860.9564 531.4880 1210.1574 692.4369 651.8490 645.7374 359.3234 433.1799 444.5956 60.0644 88.0332 60.3165 75.5927 59.3239 0.00 0.01 0.03 -0.00 0.02 0.04 0.02 -0.00 0.03 -0.07 -0.02 0.02 0.04 -0.09 0.03 0.03 -0.07 0.02 0.11 0.26 -0.08 -0.00 0.39 -0.31 0.04 -0.10 0.06 0.08 0.18 -0.04 0.00 -0.01 0.02 0.01 -0.04 0.03 0.08 -0.07 0.14 0.10 -0.07 0.16 0.06 0.02 0.10 -0.23 -0.08 -0.16 -0.40 -0.41 -0.26 -0.06 -0.06 -0.02 -0.00 -0.01 0.03 -0.05 -0.03 -0.01 0.03 -0.04 0.03 -0.05 0.19 -0.06 -0.08 0.06 -0.10 -0.19 0.35 -0.08 -0.03 -0.18 0.15 0.04 0.03 0.04 0.01 0.10 -0.01 0.08 0.13 -0.17 -0.04 0.26 -0.36 -0.01 -0.01 0.03 0.05 0.01 -0.07 -0.02 -0.15 0.10 -0.00 -0.09 0.09 -0.04 -0.06 0.02 -0.08 -0.11 0.01 -0.01 0.01 -0.06 0.15 -0.04 0.19 0.22 0.16 0.30 0.08 -0.04 0.15 -0.14 -0.11 -0.12 -0.12 -0.12 -0.05 -0.13 -0.13 -0.04 -0.05 0.26 0.18 0.01 0.10 0.09 -0.33 0.48 0.29 -0.19 0.04 -0.14 -0.02 -0.08 -0.13 -0.04 -0.02 -0.07 -0.09 0.01 0.13 -0.05 -0.04 0.21 -0.05 -0.12 -0.06 -0.10 0.06 0.04 -0.09 0.06 -0.13 -0.06 0.01 -0.14 0.06 -0.03 0.06 0.12 0.05 0.07 -0.00 0.00 0.09 0.10 -0.14 -0.05 0.09 -0.11 -0.01 0.12 -0.12 -0.02 0.12 -0.09 -0.07 0.10 -0.10 -0.10 0.12 -0.09 -0.09 -0.15 0.06 0.07 -0.18 0.07 0.08 -0.26 0.13 0.13 0.07 -0.08 -0.12 -0.03 -0.25 0.02 -0.04 -0.23 0.02 0.09 -0.04 0.04 0.07 -0.01 0.15 -0.01 -0.21 -0.04 0.04 -0.10 0.01 0.01 -0.13 -0.02 0.01 -0.21 -0.01 0.24 0.05 -0.11 0.27 0.02 -0.07 0.21 0.05 -0.08 0.02 0.27 -0.07 -0.02 0.28 -0.02 0.07 0.21 -0.07 -0.17 0.04 0.07 -0.13 0.10 -0.03 -0.19 0.05 0.09 0.31 0.05 0.07 0.18 0.02 0.11 0.11 0.22 0.12 -0.25 -0.05 0.01 0.21 0.02 -0.10 0.22 -0.00 -0.08 -0.22 0.03 -0.10 -0.26 0.08 -0.07 0.22 0.04 -0.13 -0.24 -0.04 -0.03 -0.24 -0.06 0.06 -0.07 -0.04 -0.00 0.04 -0.09 -0.16 0.11 -0.14 -0.09 -0.02 -0.05 -0.13 -0.04 0.10 -0.01 -0.01 0.06 -0.08 -0.08 0.05 -0.07 -0.05 -0.06 0.24 -0.03 -0.02 0.17 -0.09 -0.03 0.20 -0.11 0.03 -0.05 -0.06 0.05 -0.06 0.04 -0.09 -0.11 0.02 0.32 0.09 0.09 -0.17 0.27 0.05 -0.11 0.16 -0.22 0.00 -0.11 -0.10 -0.13 0.03 0.06 -0.18 0.24 -0.13 0.08 -0.02 -0.02 0.27 0.21 -0.01 0.13 0.22 0.09 -0.20 -0.13 0.12 -0.03 -0.17 -0.00 -0.11 -0.11 0.07 -0.02 -0.05 0.02 -0.02 0.02 0.12 -0.15 -0.10 0.09 0.09 -0.15 0.14 0.14 -0.15 0.02 0.12 -0.01 -0.02 0.02 -0.02 0.09 0.14 -0.00 0.15 -0.17 0.03 -0.24 -0.36 0.18 -0.01 -0.04 0.01 -0.02 -0.03 -0.03 -0.01 0.02 0.02 -0.13 0.15 -0.05 -0.01 -0.03 -0.01 -0.07 -0.11 0.07 -0.17 -0.30 0.06 -0.09 -0.19 0.02 -0.02 0.04 -0.02 -0.01 0.06 -0.03 -0.02 0.02 -0.01 0.00 -0.04 0.02 -0.02 -0.11 -0.03 0.01 -0.06 0.01 0.22 0.32 -0.08 0.11 0.20 0.03 0.31 0.28 -0.22 -0.07 -0.02 0.06 0.00 -0.02 0.03 0.18 -0.21 -0.07 -0.00 -0.05 0.14 -0.18 0.28 -0.06 -0.15 0.21 0.04 0.02 -0.02 -0.00 -0.05 0.06 -0.05 -0.19 0.32 -0.17 -0.02 -0.08 -0.02 -0.05 -0.02 0.03 -0.07 0.11 0.03 0.23 -0.27 0.01 0.32 -0.41 0.14 0.15 -0.18 0.00 0.01 0.08 -0.00 -0.09 -0.03 0.02 0.10 -0.00 0.00 0.03 -0.00 -0.03 0.04 0.02 -0.06 0.01 0.01 -0.02 0.11 -0.02 0.05 0.17 -0.09 0.01 -0.07 0.13 0.13 0.03 -0.06 0.00 -0.01 -0.06 0.04 -0.02 -0.04 0.04 -0.08 -0.03 -0.02 -0.15 0.05 -0.32 -0.03 -0.08 0.05 -0.08 -0.03 -0.01 0.03 -0.05 -0.01 -0.00 -0.06 -0.01 -0.15 -0.06 0.21 -0.15 -0.20 0.26 -0.13 -0.02 0.18 -0.01 0.32 -0.06 -0.07 0.30 -0.01 0.04 0.29 -0.06 0.12 -0.10 -0.19 0.18 -0.03 -0.28 0.06 -0.07 -0.07 -0.06 0.08 0.00 -0.03 0.11 0.00 0.68 -0.45 -0.42 0.06 -0.01 -0.06 0.02 -0.02 -0.01 0.01 0.01 0.09 -0.05 -0.01 -0.02 -0.07 0.02 -0.10 -0.01 -0.05 0.02 -0.05 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.02 -0.05 -0.03 0.00 0.06 -0.02 0.01 0.06 -0.04 0.02 0.06 0.07 0.02 -0.04 0.01 -0.14 -0.11 0.12 0.03 0.01 -0.01 -0.02 0.07 -0.01 -0.01 0.05 -0.01 -0.02 0.07 0.04 0.03 0.05 0.07 0.02 0.04 0.37 -0.20 -0.15 -0.03 -0.06 -0.03 -0.02 -0.01 0.03 -0.02 -0.02 0.10 -0.03 0.07 -0.03 0.22 -0.23 0.63 -0.02 0.00 0.00 0.01 0.16 -0.06 0.03 -0.04 -0.04 0.02 -0.05 -0.04 0.03 0.02 -0.05 -0.02 0.04 -0.09 0.07 0.06 -0.11 -0.10 -0.00 0.07 -0.09 0.22 0.27 -0.07 -0.01 0.09 0.02 -0.05 -0.08 -0.01 -0.06 -0.11 0.05 -0.08 -0.06 -0.13 -0.02 0.04 -0.03 -0.00 -0.00 0.06 -0.19 0.00 -0.31 0.02 0.14 0.13 -0.00 -0.15 0.12 0.05 -0.13 0.16 -0.02 -0.03 0.34 -0.23 0.44 0.10 -0.08 0.03 0.23 0.02 0.05 -0.14 0.07 0.12 -0.02 0.09 0.09 -0.08 -0.03 0.01 -0.26 0.04 -0.16 0.05 -0.03 -0.12 -0.01 0.09 0.02 -0.13 -0.22 -0.12 0.07 0.05 0.05 0.05 -0.05 -0.02 0.08 -0.03 -0.02 0.02 -0.03 -0.00 -0.08 -0.02 0.04 -0.05 0.03 0.05 0.09 -0.18 -0.01 -0.05 -0.02 0.06 0.08 0.01 -0.04 0.09 0.01 -0.03 0.00 0.02 0.06 -0.12 0.16 -0.32 0.08 0.02 -0.08 -0.01 0.00 0.06 0.02 0.01 0.02 0.05 0.03 0.01 -0.01 0.00 -0.04 0.10 -0.14 0.10 -0.07 -0.03 0.03 -0.05 -0.03 -0.03 0.19 0.69 0.36 -0.19 0.01 -0.11 0.03 -0.01 0.00 -0.03 -0.01 -0.12 0.05 -0.03 -0.02 -0.10 -0.05 -0.04 -0.11 0.01 -0.02 -0.39 0.13 0.18 0.08 -0.10 0.05 0.07 0.06 -0.03 0.07 0.07 -0.12 -0.13 0.05 -0.10 0.18 -0.32 0.61 0.07 0.05 0.01 -0.06 0.16 -0.09 0.09 -0.08 -0.00 0.05 -0.04 0.00 0.00 -0.02 0.12 -0.05 -0.09 0.11 0.05 0.04 0.04 0.05 -0.02 -0.08 0.11 0.20 0.04 0.04 0.08 -0.02 0.01 0.04 0.09 -0.05 0.03 0.02 0.05 0.02 0.02 0.12 0.04 -0.04 0.03 0.07 0.01 0.14 0.05 -0.09 -0.15 0.04 -0.03 -0.12 -0.05 0.04 -0.11 -0.06 0.07 0.12 0.02 0.02 0.25 -0.13 0.32 -0.12 -0.03 0.02 0.16 0.08 -0.00 -0.09 0.03 0.01 -0.07 -0.02 0.01 -0.08 -0.10 0.04 -0.16 -0.19 0.01 -0.00 -0.08 -0.06 0.07 -0.04 -0.14 0.29 0.58 0.18 -0.05 0.06 -0.16 -0.05 0.06 0.06 -0.08 0.07 -0.04 -0.03 0.05 0.02 0.05 -0.10 0.24 0.09 -0.08 0.25 0.19 -0.20 0.17 -0.05 0.06 -0.04 0.10 0.05 0.03 0.12 -0.01 0.11 0.02 -0.15 -0.18 0.03 -0.17 -0.19 0.16 0.06 0.15 0.04 -0.15 -0.14 -0.13 0.04 -0.05 -0.05 0.10 -0.09 0.10 0.11 0.16 -0.00 0.15 0.07 0.17 0.07 0.13 0.04 -0.10 -0.05 0.06 0.14 0.15 0.08 -0.02 0.03 -0.21 0.13 -0.17 -0.20 0.11 -0.11 -0.21 0.14 -0.20 0.02 -0.08 0.16 0.07 -0.09 0.15 0.07 -0.11 0.14 0.19 -0.02 -0.07 0.09 0.03 -0.03 0.07 0.07 0.07 -0.02 0.17 0.18 -0.03 0.19 0.27 -0.00 -0.02 -0.09 -0.06 0.12 0.14 0.12 -0.05 -0.02 0.17 -0.05 -0.04 -0.14 -0.15 -0.12 -0.12 -0.07 -0.14 -0.17 -0.11 -0.13 0.10 0.01 -0.04 0.03 -0.39 -0.33 0.10 -0.06 -0.10 -0.17 0.10 -0.12 -0.11 0.08 0.03 -0.18 0.10 -0.06 0.08 0.02 0.03 0.14 0.08 0.03 0.18 -0.09 0.04 0.09 0.05 0.19 -0.13 -0.10 -0.24 -0.10 -0.15 -0.12 -0.07 -0.01 -0.05 0.05 -0.15 -0.01 -0.12 -0.05 -0.34 0.04 0.08 0.08 0.11 0.03 0.25 0.09 -0.01 0.28 0.01 0.09 0.01 0.24 -0.34 0.35 -0.09 0.15 0.06 0.01 -0.05 0.00 0.04 -0.08 -0.06 -0.01 0.09 0.07 -0.05 0.05 -0.06 -0.05 0.01 0.01 -0.00 -0.02 0.13 0.02 -0.00 -0.00 0.02 0.03 0.01 0.02 -0.02 0.02 0.10 -0.01 0.09 -0.03 -0.00 -0.07 -0.05 0.05 -0.04 -0.02 0.00 0.00 -0.06 0.05 -0.09 -0.06 -0.10 0.19 -0.03 -0.02 -0.00 0.03 -0.01 0.04 -0.01 0.05 0.05 0.02 -0.05 0.04 -0.16 0.75 -0.42 0.01 -0.03 0.04 -0.00 0.01 -0.01 -0.06 0.14 0.18 0.06 -0.20 -0.10 -0.01 0.00 0.01 0.01 0.06 -0.10 -0.03 0.01 0.06 -0.01 0.00 -0.00 0.02 0.02 -0.01 -0.01 -0.02 0.04 0.68 0.30 -0.36 0.01 0.01 -0.01 -0.00 0.02 -0.03 0.02 0.01 -0.00 -0.10 0.16 0.16 -0.01 0.00 -0.02 -0.11 -0.17 -0.03 -0.05 -0.02 0.03 -0.03 -0.09 0.02 -0.01 0.02 0.01 -0.09 -0.13 0.00 0.09 0.01 -0.08 -0.01 -0.02 -0.01 -0.08 0.04 0.14 0.08 -0.02 0.06 0.02 -0.01 -0.01 0.16 0.12 -0.08 -0.14 0.08 0.22 0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.01 0.04 -0.20 -0.08 0.08 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.06 -0.02 -0.01 -0.02 0.01 0.00 0.03 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.15 0.04 -0.01 0.07 -0.08 0.02 0.00 -0.04 -0.47 -0.09 0.49 0.53 -0.13 0.25 -0.01 0.00 0.03 -0.04 0.08 -0.24 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.05 0.05 -0.10 0.34 -0.01 -0.02 -0.02 0.01 -0.06 0.02 -0.00 -0.00 0.00 -0.25 0.30 0.19 0.06 -0.03 0.18 -0.20 -0.29 -0.04 0.02 0.02 -0.01 -0.05 0.27 0.01 0.01 0.01 0.01 -0.32 -0.23 -0.15 0.29 -0.03 -0.22 -0.00 -0.01 -0.01 0.04 0.02 -0.04 -0.02 0.17 0.10 -0.00 0.00 0.00 -0.11 -0.10 0.06 0.10 -0.05 -0.19 -0.00 0.01 -0.04 0.27 0.47 0.06 0.03 -0.34 0.55 -0.03 0.01 -0.04 -0.00 0.00 0.02 -0.01 -0.01 -0.22 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.05 0.04 0.03 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.09 -0.06 0.02 0.00 -0.00 -0.00 -0.07 -0.02 -0.05 0.06 -0.03 -0.03 0.01 0.00 0.00 0.02 -0.03 -0.05 -0.02 0.05 0.02 -0.02 -0.01 -0.01 -0.19 -0.12 -0.06 0.20 -0.21 0.22 0.00 0.01 -0.00 -0.06 0.07 0.05 0.00 -0.01 0.03 0.48 -0.02 0.36 -0.01 -0.01 0.00 0.08 -0.23 -0.00 0.01 0.01 0.00 0.11 -0.11 0.01 0.20 0.12 0.06 0.02 0.11 -0.13 -0.04 -0.01 -0.02 -0.16 0.37 0.00 -0.03 -0.00 -0.02 0.25 0.06 0.16 -0.19 -0.05 0.17 0.01 0.02 0.00 -0.06 -0.04 0.04 0.04 -0.14 -0.07 -0.00 -0.00 0.01 -0.12 -0.06 -0.07 0.09 -0.04 -0.22 0.01 -0.01 0.00 0.05 -0.05 -0.03 -0.01 0.01 -0.02 0.24 0.05 0.00 0.02 -0.00 -0.01 -0.15 0.44 -0.00 -0.02 0.01 0.03 0.16 -0.21 -0.24 -0.34 -0.36 0.26 0.09 0.27 -0.12 -0.03 -0.01 0.01 0.01 0.08 -0.01 0.02 0.01 -0.01 -0.07 -0.13 -0.02 0.06 0.04 -0.07 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.03 0.16 0.13 -0.00 0.01 0.00 -0.14 -0.14 0.11 0.13 -0.07 -0.16 -0.00 0.01 0.01 -0.06 -0.06 -0.00 0.00 0.05 -0.09 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.11 -0.32 -0.01 -0.03 0.01 0.04 0.16 -0.22 -0.32 0.30 0.22 0.08 0.08 0.35 -0.23 0.00 -0.02 0.01 -0.13 -0.05 0.05 0.01 0.01 0.00 -0.31 -0.13 -0.19 0.26 -0.18 -0.08 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.11 0.09 0.00 0.00 -0.01 0.13 0.08 0.01 -0.09 0.05 0.19 -0.00 0.01 -0.00 0.19 0.00 -0.08 0.02 -0.08 0.12 -0.07 -0.16 0.34 0.01 -0.01 0.00 -0.07 0.18 -0.12 0.00 0.00 0.00 0.01 -0.00 0.05 -0.10 -0.17 0.25 -0.03 0.01 -0.09 0.01 -0.01 -0.03 -0.11 0.20 -0.00 -0.00 0.02 -0.01 0.08 -0.13 0.11 -0.02 -0.02 0.03 -0.01 -0.01 0.01 0.04 0.01 -0.04 -0.06 -0.10 -0.10 -0.01 -0.02 -0.00 0.39 0.29 -0.03 -0.36 0.22 0.31 0.01 -0.02 0.01 -0.33 0.05 0.17 -0.03 0.14 -0.21 -0.08 -0.01 -0.04 0.00 0.01 -0.02 0.01 0.05 0.19 0.01 -0.00 -0.00 -0.04 0.05 0.08 -0.03 -0.12 0.31 -0.06 -0.02 -0.15 0.00 0.00 -0.00 -0.10 -0.07 0.03 -0.00 0.02 -0.01 0.06 -0.11 0.09 0.02 -0.13 0.09 0.01 0.01 0.02 0.02 -0.06 -0.06 -0.06 -0.20 -0.18 0.01 0.03 -0.02 -0.18 -0.01 -0.29 0.24 -0.24 0.47 -0.01 -0.00 0.02 0.18 -0.26 -0.18 -0.01 0.09 -0.15 0.02 -0.04 0.13 0.01 -0.00 0.01 0.01 -0.02 -0.10 0.02 -0.01 0.00 -0.04 0.06 0.06 0.03 0.05 -0.11 -0.06 -0.02 -0.16 -0.00 0.01 -0.02 -0.24 0.00 0.07 -0.01 -0.03 -0.01 0.15 0.19 0.03 -0.17 0.18 -0.02 -0.00 -0.01 -0.02 -0.04 0.07 0.10 0.10 0.26 0.24 -0.00 0.03 -0.03 -0.03 -0.15 0.35 0.16 -0.17 0.47 0.01 -0.01 -0.02 -0.25 0.21 0.18 -0.04 0.00 0.05 0.10 -0.05 0.18 0.01 -0.00 0.00 0.04 -0.03 0.35 -0.01 -0.00 0.00 0.05 -0.07 -0.09 -0.10 -0.01 -0.22 0.09 0.01 0.21 -0.02 -0.01 -0.02 0.15 0.20 -0.09 0.01 -0.02 0.01 -0.03 0.10 -0.07 -0.09 0.32 -0.18 -0.01 -0.02 0.01 0.10 -0.01 -0.11 -0.05 0.33 0.22 0.01 -0.00 -0.01 0.05 0.12 -0.24 -0.05 0.01 0.25 -0.00 0.00 -0.00 0.03 -0.00 -0.02 -0.01 -0.01 0.03 0.00 0.04 -0.13 -0.02 0.02 -0.03 0.06 -0.18 0.01 -0.01 0.01 -0.02 0.04 -0.06 -0.03 0.22 -0.02 0.66 0.15 -0.10 0.56 0.00 -0.01 -0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.10 -0.05 0.07 -0.11 0.13 -0.03 -0.00 -0.00 -0.01 -0.01 0.04 0.03 0.03 0.10 0.09 0.00 0.00 -0.01 0.02 -0.06 0.18 -0.01 -0.00 0.04 -0.01 0.01 -0.02 0.23 -0.05 -0.14 -0.06 -0.02 0.11 0.04 -0.02 0.07 -0.00 -0.00 -0.01 0.06 -0.06 0.52 -0.01 0.01 -0.01 0.03 -0.04 -0.03 -0.07 -0.01 -0.14 0.04 -0.00 0.12 -0.02 -0.01 -0.00 0.34 0.18 -0.14 0.00 0.02 0.01 -0.11 -0.08 -0.03 0.12 -0.19 0.06 0.00 0.01 -0.01 -0.08 0.03 0.11 0.04 -0.28 -0.18 -0.01 0.01 -0.02 0.02 -0.12 0.35 0.08 -0.09 0.22 -0.01 -0.00 0.02 0.15 -0.19 -0.13 0.02 0.06 -0.14 0.12 -0.02 0.10 0.00 -0.01 0.02 -0.03 0.04 -0.30 -0.01 0.00 0.00 0.07 -0.10 -0.10 0.02 0.07 -0.17 0.12 -0.00 0.34 -0.01 0.00 -0.02 -0.13 0.03 0.03 0.02 0.00 0.03 -0.18 -0.15 -0.07 0.04 0.36 -0.28 0.00 0.01 0.01 0.01 -0.03 -0.04 -0.06 -0.35 -0.29 -0.01 0.01 0.01 -0.11 0.02 -0.20 0.12 -0.10 0.11 0.00 0.00 -0.01 -0.09 0.12 0.08 -0.01 -0.05 0.11 -0.08 0.02 -0.08 0.00 0.02 -0.02 0.06 -0.12 0.23 0.01 -0.02 0.02 -0.05 0.05 -0.00 0.02 -0.02 0.14 -0.09 0.10 -0.39 0.01 -0.00 0.02 -0.07 -0.08 0.04 0.00 -0.02 0.02 0.02 -0.05 0.05 -0.12 0.58 -0.33 -0.00 0.01 -0.00 -0.01 0.02 0.02 0.00 -0.25 -0.18 -0.00 -0.01 -0.01 0.09 -0.06 0.27 -0.05 0.05 -0.13 0.02 -0.01 0.00 -0.48 0.27 0.32 0.02 0.01 -0.04 0.05 -0.03 0.11 0.01 -0.01 0.02 -0.05 0.11 -0.27 -0.01 0.01 -0.01 0.04 -0.05 -0.02 -0.07 -0.01 -0.17 0.05 -0.04 0.22 0.00 0.01 -0.02 -0.17 -0.03 0.05 0.00 0.01 0.00 -0.07 -0.03 -0.03 0.06 -0.11 0.04 -0.00 0.01 -0.01 -0.07 0.03 0.10 0.05 -0.13 -0.07 0.01 -0.01 -0.04 0.15 -0.12 0.51 -0.05 0.02 0.07 0.00 -0.01 0.01 -0.10 0.03 0.06 0.01 0.05 -0.11 -0.05 0.02 -0.08 -0.02 -0.01 0.02 -0.05 -0.01 -0.46 0.00 -0.01 0.01 -0.02 0.03 0.00 0.12 0.07 0.11 -0.05 0.06 -0.21 -0.02 -0.01 0.02 0.70 0.28 -0.24 -0.00 -0.01 0.00 0.03 0.01 0.02 -0.02 0.09 -0.06 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.02 0.05 0.03 -0.04 0.14 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 -0.02 0.08 0.00 0.01 0.00 0.02 -0.06 -0.02 -0.00 0.01 0.00 0.07 -0.09 -0.07 -0.04 -0.03 0.00 -0.08 -0.11 0.01 -0.01 0.01 -0.00 0.05 -0.13 -0.02 -0.03 -0.00 0.01 0.24 0.12 0.14 0.32 -0.09 -0.23 -0.05 0.00 0.01 0.38 0.18 -0.31 0.51 -0.25 0.21 -0.01 -0.00 0.00 0.10 0.08 0.01 0.10 -0.08 -0.04 -0.01 -0.03 0.01 0.28 0.38 0.07 -0.06 0.19 -0.26 -0.04 0.01 -0.07 -0.01 -0.03 -0.01 -0.14 0.36 0.15 -0.00 0.02 0.01 0.11 -0.14 -0.09 0.30 0.22 0.01 -0.13 -0.18 -0.01 0.01 -0.00 0.00 -0.07 0.08 0.02 -0.03 -0.01 0.01 0.20 0.12 0.11 0.25 -0.02 -0.22 0.02 -0.00 -0.00 -0.12 -0.06 0.10 -0.17 0.08 -0.07 -0.00 -0.00 0.00 0.02 -0.00 0.02 -0.02 0.02 -0.03 -0.01 -0.02 0.01 0.18 0.26 0.05 -0.04 0.13 -0.18 -0.06 0.05 -0.19 -0.00 -0.01 -0.00 -0.05 0.13 0.06 -0.00 -0.04 -0.01 -0.23 0.27 0.15 0.10 0.08 -0.03 0.28 0.37 0.07 0.01 -0.02 0.01 -0.14 0.29 0.04 0.02 0.00 -0.00 -0.13 -0.08 -0.07 -0.17 0.01 0.15 -0.02 0.00 0.00 0.15 0.07 -0.12 0.22 -0.10 0.09 -0.02 -0.00 0.00 0.19 0.13 0.03 0.15 -0.11 -0.07 0.01 0.02 -0.01 -0.16 -0.19 -0.03 0.03 -0.10 0.15 -0.21 0.09 -0.42 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.16 -0.19 -0.10 -0.02 0.00 -0.06 -0.20 -0.30 -0.03 0.03 -0.04 0.02 -0.24 0.62 0.08 0.00 0.00 -0.00 -0.04 -0.02 -0.02 -0.05 0.01 0.04 -0.01 0.00 0.00 0.05 0.03 -0.04 0.08 -0.04 0.03 -0.00 0.00 -0.00 0.01 0.01 0.00 0.03 -0.03 0.02 0.01 0.03 -0.01 -0.27 -0.33 -0.05 0.05 -0.18 0.25 -0.01 0.02 -0.06 -0.00 -0.02 -0.00 -0.06 0.18 0.04 -0.01 -0.03 -0.01 -0.18 0.20 0.08 0.12 0.10 -0.01 0.25 0.32 0.09 0.00 -0.01 0.00 -0.05 0.12 0.02 -0.03 -0.00 0.01 0.26 0.15 0.15 0.35 -0.08 -0.28 0.01 -0.00 -0.00 -0.09 -0.05 0.08 -0.14 0.06 -0.06 -0.01 0.00 -0.00 0.05 0.05 -0.01 0.07 -0.06 0.01 0.01 0.02 -0.01 -0.18 -0.21 -0.03 0.03 -0.12 0.18 0.05 -0.03 0.13 -0.02 -0.04 -0.01 -0.19 0.49 0.14 0.01 0.01 0.00 0.04 -0.05 -0.01 0.42 0.30 0.05 -0.08 -0.08 -0.05 -0.01 0.01 -0.00 0.09 -0.22 -0.04 0.02 -0.00 -0.01 -0.17 -0.10 -0.10 -0.25 0.08 0.18 -0.02 0.00 0.00 0.11 0.05 -0.09 0.16 -0.07 0.07 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.04 -0.04 -0.01 0.00 -0.02 0.03 0.04 -0.01 0.05 -0.00 0.00 -0.00 0.01 -0.04 -0.02 0.00 0.01 0.00 0.07 -0.08 -0.04 -0.02 -0.02 0.02 -0.10 -0.14 -0.03 -0.01 0.01 -0.00 0.06 -0.12 -0.02 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 -0.06 0.02 0.04 0.01 -0.01 -0.00 -0.11 -0.05 0.09 -0.16 0.11 -0.05 -0.06 -0.00 0.01 0.54 0.39 0.03 0.49 -0.37 -0.17 0.00 -0.00 0.00 -0.03 0.03 -0.07 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.11 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.03 0.05 0.03 0.10 -0.07 -0.05 -0.02 -0.00 -0.06 0.32 0.03 0.92 0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.02 0.02 -0.04 0.29 -0.31 0.72 -0.06 -0.05 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.19 -0.07 0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.00 -0.01 0.03 0.01 0.17 -0.11 -0.07 0.00 0.00 -0.00 0.01 -0.00 0.03 0.02 0.01 0.02 -0.02 0.01 0.03 -0.25 -0.22 -0.28 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.06 -0.08 -0.03 0.05 0.06 0.02 -0.01 0.01 -0.02 0.16 -0.17 0.40 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.01 -0.01 -0.01 0.03 0.03 0.01 0.03 -0.03 -0.01 -0.23 0.15 0.10 -0.00 -0.00 -0.01 0.05 0.01 0.15 -0.03 -0.02 -0.03 0.04 -0.03 -0.06 0.46 0.39 0.51 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.07 0.07 -0.10 -0.00 0.01 0.00 0.06 -0.09 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.03 0.02 -0.08 -0.04 0.01 0.01 -0.01 -0.00 0.74 -0.45 -0.30 0.00 0.00 0.01 -0.03 -0.01 -0.09 -0.01 -0.01 -0.01 0.02 -0.02 -0.04 0.21 0.19 0.24 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.03 0.04 0.01 -0.00 0.01 -0.01 0.09 -0.08 0.19 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.05 -0.03 0.00 0.90 0.32 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.08 0.03 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.03 -0.01 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.06 -0.05 0.13 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.08 -0.03 -0.03 0.02 0.01 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.05 0.07 0.02 0.02 -0.02 -0.06 0.06 -0.06 -0.31 -0.30 0.44 0.03 -0.03 -0.01 -0.41 0.58 0.23 -0.05 -0.09 -0.02 0.00 -0.00 0.00 -0.03 0.02 -0.06 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.07 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.04 0.05 0.03 0.02 -0.03 -0.06 0.06 -0.07 -0.36 -0.37 0.53 -0.03 0.02 0.01 0.34 -0.48 -0.19 0.10 0.15 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.04 -0.04 -0.02 -0.10 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.58 0.74 0.24 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.00 -0.00 -0.00 -0.02 0.01 0.02 0.04 0.04 0.05 0.01 0.00 -0.00 -0.02 0.02 -0.02 -0.06 -0.06 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.07 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.04 0.01 0.01 0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.05 0.07 0.02 -0.05 0.03 0.02 0.00 -0.00 -0.00 0.01 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.03 -0.04 -0.03 -0.06 -0.01 -0.12 0.13 0.06 0.59 0.76 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.21 0.90 0.35 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.06 -0.02 0.02 -0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.07 0.06 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 -0.53 0.29 0.72 0.06 0.03 0.03 -0.01 0.01 -0.01 0.22 -0.17 0.18 -0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.05 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.18 -0.10 -0.25 -0.01 -0.00 -0.00 -0.03 0.03 -0.04 0.61 -0.48 0.51 -0.09 -0.06 0.09 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.10 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.00 0.76 0.62 -0.02 -0.00 -0.00 -0.00 0.05 -0.07 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.03 -0.08 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 -0.03 0.01 -0.05 0.06 0.67 0.64 0.36 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1338.02630 1897.93000 2139.52876 0.99998 0.00626 9.0E-4 -0.0063 0.99892 0.04593 -6.1E-4 -0.04593 0.99894 asymmetric 1 0.06473 0.04564 0.04048 1.34881 0.95090 0.84352 462285.5 51.35 63.32 78.57 92.96 122.83 144.75 238.11 245.45 280.11 305.58 328.02 342.88 346.03 349.66 355.28 391.72 402.27 444.38 452.77 499.72 569.80 601.33 648.52 761.11 784.27 792.20 820.20 978.13 1013.44 1046.00 1093.05 1182.76 1218.19 1284.12 1391.50 1612.38 2359.98 2382.72 2386.23 2396.42 2408.21 2430.83 2448.53 4444.10 4817.19 4833.27 4975.61 5034.53 5126.29 5187.57 5336.51 5344.95 5579.53 5584.49 5589.79 5595.07 5605.74 0.176075 0.193001 0.193945 0.132612 -535.145852 -535.128926 -535.127982 -535.189315 121.110 57.125 129.086 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.075 119.332 51.164 58.602 1 0.594 1.982 5.485 2 0.595 1.980 5.070 3 0.596 1.976 4.643 4 0.597 1.971 4.311 5 0.601 1.959 3.763 6 0.604 1.949 3.443 7 0.624 1.885 2.486 8 0.626 1.879 2.429 9 0.635 1.847 2.183 10 0.643 1.822 2.023 11 0.651 1.798 1.895 12 0.656 1.782 1.815 13 0.658 1.778 1.799 14 0.659 1.774 1.781 15 0.661 1.768 1.752 16 0.675 1.724 1.582 17 0.680 1.711 1.536 18 0.698 1.657 1.368 19 0.702 1.646 1.338 20 0.725 1.581 1.178 21 0.763 1.479 0.977 22 0.781 1.431 0.899 23 0.810 1.359 0.794 24 0.884 1.186 0.589 25 0.900 1.150 0.554 26 0.906 1.138 0.543 27 0.926 1.096 0.504 0.100620e-60 -60.997316 -140.451510 0.980844e+20 19.991600 46.032360 0.216728e-74 -74.664085 -171.920409 1 0.579940e+01 0.763383 1.757755 2 0.469953e+01 0.672055 1.547463 3 0.378381e+01 0.577929 1.330731 4 0.319423e+01 0.504367 1.161347 5 0.241019e+01 0.382051 0.879704 6 0.203970e+01 0.309567 0.712803 7 0.121951e+01 0.086184 0.198445 8 0.118108e+01 0.072278 0.166425 9 0.102623e+01 0.011244 0.025891 10 0.934254e+00 -0.029535 -0.068007 11 0.864672e+00 -0.063149 -0.145405 12 0.823401e+00 -0.084388 -0.194312 13 0.815112e+00 -0.088783 -0.204430 14 0.805723e+00 -0.093814 -0.216015 15 0.791532e+00 -0.101532 -0.233785 16 0.709018e+00 -0.149343 -0.343875 17 0.687807e+00 -0.162534 -0.374248 18 0.612634e+00 -0.212799 -0.489987 19 0.599241e+00 -0.222398 -0.512091 20 0.532119e+00 -0.273991 -0.630888 21 0.451359e+00 -0.345478 -0.795491 22 0.420782e+00 -0.375943 -0.865642 23 0.380221e+00 -0.419964 -0.967002 24 0.302606e+00 -0.519123 -1.195325 25 0.289255e+00 -0.538719 -1.240447 26 0.284852e+00 -0.545380 -1.255784 27 0.269958e+00 -0.568704 -1.309489 0.211267e+07 6.324831 14.563461 1 0.632092e+01 0.800780 1.843864 2 0.522606e+01 0.718174 1.653657 3 0.431670e+01 0.635152 1.462492 4 0.373313e+01 0.572073 1.317247 5 0.296150e+01 0.471512 1.085697 6 0.260009e+01 0.414989 0.955546 7 0.181803e+01 0.259600 0.597752 8 0.178255e+01 0.251042 0.578046 9 0.164155e+01 0.215255 0.495644 10 0.155964e+01 0.193024 0.444453 11 0.149883e+01 0.175752 0.404683 12 0.146332e+01 0.165340 0.380709 13 0.145625e+01 0.163235 0.375862 14 0.144826e+01 0.160845 0.370360 15 0.143623e+01 0.157223 0.362020 16 0.136759e+01 0.135955 0.313047 17 0.135034e+01 0.130443 0.300356 18 0.129077e+01 0.110850 0.255241 19 0.128044e+01 0.107360 0.247205 20 0.123017e+01 0.089966 0.207154 21 0.117359e+01 0.069517 0.160069 22 0.115350e+01 0.062016 0.142797 23 0.112815e+01 0.052366 0.120576 24 0.108444e+01 0.035206 0.081064 25 0.107764e+01 0.032474 0.074774 26 0.107545e+01 0.031590 0.072738 27 0.106822e+01 0.028662 0.065996 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.834405e+06 5.921377 13.634475 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3745 -0.0993 0.9022 4.4676 -38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680 3.9717 1.1028 -5.0745 2.3481 0.3364 8.0680 -28.6089 -12.4547 13.9390 -22.0410 5.6712 24.5334 -15.6083 7.5275 -23.0334 2.3068 -715.0607 -478.0900 -392.1987 106.9405 23.6556 -28.6230 20.2843 -9.4435 40.7609 -207.1722 -198.9021 -137.3926 40.6153 6.1641 -16.3190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3219272 1.872E-9 3.81E-5 0.1760752 0.1930009 -535.1289263 -535.1279821 -535.1893151 -4.3008857,1.4579512,2.8429345,2.1076543,-5.4747209,1.4612334 C01 [X(H14O7)] -0.9055621 -1.4420206 0.4359711 -0.652256 -0.0380939 -0.1565733 -0.0846702 -0.8517616 0.1965866 -0.1143813 0.183945 -0.7662086 0.3283765 -0.1245101 0.2135911 -0.0951383 0.4802108 -0.2488134 0.2121871 -0.2700198 0.6536491 0.1945954 -0.01666 0.0917828 0.0146296 0.3465046 -0.0100626 0.0323834 0.0040945 0.2536016 0.2762808 0.0620535 0.0217141 0.0504261 0.2279832 -0.031548 -0.015088 0.0239856 0.2969173 -0.7250687 -0.1183192 -0.0953778 -0.1332295 -0.7989885 0.0836215 -0.0684621 0.1069744 -0.9301632 0.5849143 0.2422333 -0.0971724 0.2491965 0.4739101 -0.1578531 -0.0831498 -0.1330075 0.3295199 -0.4904461 -0.0577315 -0.0702917 -0.1006727 -0.8855399 0.0922143 -0.0403194 0.0230669 -0.8143491 0.2411266 -0.013734 0.0680994 0.0343405 0.306729 -0.0646694 0.0724099 -0.0196139 0.2618493 0.276916 -0.0144494 0.0505343 -0.0375624 0.5803724 -0.0235324 0.0490814 -0.040954 0.2676823 0.2642019 0.1105423 0.0318496 0.1228121 0.8570946 -0.0992654 0.0173637 -0.0695681 0.2739802 -0.6899272 -0.1574657 -0.0554476 -0.1534927 -0.7288214 0.0750396 0.0032026 0.0294466 -1.0211881 0.3049775 0.0376262 0.17041 0.040834 0.2371225 0.0234384 0.1385009 -0.0048496 1.0430271 -0.7583164 0.1086783 0.0532615 0.0814107 -0.634132 0.0085271 0.0270497 -0.0348086 -0.870813 0.2741541 -0.0644811 -0.0093334 -0.0558218 0.2317835 -0.0187741 0.0233631 0.025795 0.3012209 0.2702482 -0.0449768 -0.08721 -0.038606 0.2636223 0.0558188 -0.1188036 0.0567806 0.89286 -0.8171085 0.036133 0.0196601 0.0103258 -0.6444913 -0.1634807 0.0199323 -0.2012184 -0.6069827 0.3236951 -0.0492619 -0.0119988 0.0029141 0.1879694 0.0627483 -0.0304846 0.065781 0.2897902 0.7235406 0.0456195 0.0086623 0.0460526 0.2500057 0.0226291 0.0303353 0.0450552 0.2950447 -0.7542602 0.1078956 -0.0807553 0.1252015 -0.7921408 0.01668 -0.079978 0.0115909 -0.8168888 0.31089 -0.06992 0.0077243 -0.0531017 0.6587147 0.1422139 0.0039763 0.1866924 0.3188387 0.5134664 0.0188218 -0.0731294 -0.0258481 0.2338528 0.0384818 -0.0791187 0.0108318 0.348612 59.059712|1.9126697|63.5044808|-1.645871|-1.2840085|62.3387651 0.000072927 0.000036896 -0.000047265 -0.000009429 0.000029262 0.000043433 -0.000010868 -0.000010205 -0.000003015 0.000011131 0.000001164 -0.000017834 0.000014584 0.000085692 0.000008772 -0.000071584 -0.000068145 0.000028257 0.000002252 0.000020132 0.000010205 0.000009188 0.000016833 0.000015149 0.000016654 -0.000017082 0.000049018 -0.000017808 -0.000060896 -0.000013499 -0.000008332 0.000026763 0.000074923 -0.000017392 -0.000037849 -0.000111366 -0.000057031 -0.000017753 0.000031649 0.000024947 0.000013899 -0.000011738 0.000052573 0.000012669 -0.000046800 -0.000032499 -0.000021316 0.000021794 0.000007249 0.000032465 0.000015918 0.000006495 -0.000026194 -0.000004156 0.000002591 -0.000060934 0.000057000 -0.000004522 0.000046168 -0.000089005 0.000008873 -0.000001570 -0.000011441 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF67 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.9766692448 21 21 21 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) -0.0177052786 0.000000 0.988073 0.000000 0.960441 1.567137 0.000000 4.271475 3.925637 5.220531 0.000000 2.723513 2.951402 3.488628 3.156688 0.000000 1.777916 2.173611 2.517452 3.531601 0.982027 0.000000 5.727584 5.283085 6.488604 3.421250 3.821077 4.534898 0.000000 6.501716 6.109871 7.299757 3.741715 4.390102 5.198369 0.961142 0.000000 3.161064 3.273716 3.791332 3.690927 0.971014 1.562736 3.439698 4.073022 0.000000 5.104483 4.644807 5.931748 2.447017 3.336930 3.997880 0.984437 1.559635 3.188202 0.000000 3.877005 3.454880 4.794804 0.961845 2.635895 3.043632 2.720766 3.234643 2.981366 1.764189 0.000000 3.258296 3.051304 4.178767 1.580612 1.646527 2.129815 2.991511 3.538909 2.119625 2.190198 1.002154 0.000000 4.627737 4.439591 5.114766 4.651638 2.891799 3.395034 2.688868 3.390696 1.975559 3.003371 3.757209 3.313253 0.000000 5.388282 5.286163 5.800719 5.499673 3.565513 4.097895 3.252126 3.789219 2.616254 3.739910 4.637815 4.161442 0.961735 0.000000 5.043433 4.755227 5.653743 4.171208 3.103043 3.755277 1.727180 2.410880 2.356617 2.187047 3.302966 3.065359 0.987887 1.571139 0.000000 4.200546 3.569323 4.434018 5.173787 4.178052 4.075243 3.979482 4.927499 3.597507 3.997702 4.251550 4.147772 2.806984 3.465016 3.140862 0.000000 5.119064 4.428101 5.364921 5.629213 4.964138 4.955641 4.018928 4.925214 4.346730 4.182630 4.710293 4.759426 3.225384 3.777574 3.387246 0.961585 0.000000 4.202272 3.728445 4.524521 4.934087 3.607400 3.677719 3.408169 4.325071 2.884551 3.535366 3.979301 3.747120 1.841996 2.496374 2.279752 0.976620 1.546238 0.000000 2.707536 1.741558 3.233113 3.520166 3.623694 3.239109 4.455836 5.325769 3.733894 3.837949 2.926747 3.015015 4.260744 5.191640 4.315310 2.798330 3.400869 3.198210 0.000000 3.108727 2.223872 3.517150 4.013444 3.704553 3.409557 4.137744 5.070385 3.555671 3.717001 3.246885 3.279723 3.665700 4.553251 3.792672 1.832440 2.441883 2.337848 0.977329 0.000000 3.025597 2.193037 3.751091 2.594236 3.269535 3.111548 3.769136 4.571162 3.461470 3.036176 2.007029 2.282765 4.045364 5.006006 3.907658 3.146525 3.671244 3.331842 0.970841 1.543796 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8879,-.2665,.6526;2.5304,.1018,-.1917;3.5292,.3656,.9868;-.057,-2.6023,-1.3766;.4734,-1.2582,1.43;1.3849,-.8992,1.3608;-2.6945,-.5692,-.5924;-3.4288,-1.1892,-.5801;-.0977,-.5081,1.6625;-1.907,-1.0728,-.9011;-.2739,-1.7222,-1.0548;.0456,-1.667,-.1065;-1.5486,.8091,1.4119;-2.1089,1.096,2.139;-2.1204,.3145,.7761;-.1356,2.4693,-.3563;-.7858,2.9566,-.8706;-.6417,1.9908,.3283;1.5157,.543,-1.5366;.9528,1.2792,-1.2263;.9094,-.2087,-1.6357; 1.3488085 0.9508998 0.8435228 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.321927236928 -535.321927237 1 5.336119627829e+02 -2.044455089922e+03 5.865622359363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT34.300S Mon Apr 24 14:03:17 2023 -19.15067 -19.14224 -19.13784 -19.12780 -19.11235 -19.11103 -19.10198 -1.04484 -1.03181 -1.02319 -1.01664 -1.00593 -0.99592 -0.98507 -0.57296 -0.55764 -0.54486 -0.54089 -0.53567 -0.51875 -0.51459 -0.44444 -0.42772 -0.41215 -0.40454 -0.38938 -0.38255 -0.36307 -0.34717 -0.34066 -0.33196 -0.32070 -0.31595 -0.30723 -0.29812 -0.00744 0.02532 0.03334 0.04565 0.05318 0.09210 0.09859 0.10873 0.11753 0.12100 0.13267 0.13692 0.14569 0.15559 0.16158 0.17081 0.17535 0.18278 0.19009 0.20260 0.21606 0.22333 0.22697 0.23779 0.24000 0.24869 0.25426 0.25845 0.26446 0.27048 0.27581 0.28363 0.28980 0.29546 0.30791 0.32687 0.34152 0.36935 0.39011 0.42818 0.44562 0.48441 0.49281 0.50901 0.51257 0.52527 0.54424 0.55738 0.56363 0.57358 0.58167 0.59243 0.60588 0.61685 0.64110 0.64984 0.89997 0.92631 0.95157 0.96712 0.97265 0.99818 1.01396 1.01812 1.02068 1.02864 1.03837 1.03999 1.04980 1.05609 1.05842 1.06750 1.08433 1.08601 1.11463 1.11877 1.13519 1.21376 1.23300 1.24929 1.26048 1.27354 1.28454 1.29776 1.32125 1.33707 1.34194 1.35217 1.37126 1.38261 1.39478 1.41782 1.43551 1.45963 1.46539 1.48744 1.49914 1.52256 1.58090 1.59135 1.59612 1.61164 1.64279 1.67190 1.69326 1.70936 1.72125 1.75625 1.76764 1.78863 1.83478 1.84261 2.00581 2.01526 2.02221 2.03126 2.04076 2.18270 2.19336 2.28601 2.29152 2.29951 2.31169 2.32121 2.38278 2.42124 2.46210 2.47316 2.48960 2.51429 2.52470 2.64352 2.66505 2.67299 2.68230 2.71775 2.73419 2.76583 2.80040 2.80668 3.05691 3.07047 3.09015 3.09093 3.11355 3.11781 3.12901 3.13135 3.15319 3.15583 3.17040 3.17852 3.20714 3.24844 3.28841 3.29503 3.30661 3.31648 3.32801 3.34165 3.36456 3.67221 3.67748 3.69337 3.70479 3.71927 3.75145 3.77233 3.88445 3.89427 3.89697 3.91774 3.92153 3.93045 3.94042 4.95506 4.97962 4.99604 5.00521 5.02316 5.04512 5.06791 5.35715 5.37757 5.38926 5.39868 5.40427 5.44279 5.48097 5.62294 5.63905 5.65634 5.66390 5.67974 5.70037 5.71570 49.85297 49.87337 49.89150 49.89546 49.91000 49.94650 49.96349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.680037 0.380597 0.275558 0.288947 -0.639075 0.377676 -0.654761 0.281359 0.322897 0.379035 -0.724405 0.384559 -0.716616 0.301736 0.391722 -0.645422 0.261855 0.372871 -0.666163 0.386042 0.321624 -0.00000 -4.3745 -0.0993 0.9022 4.4676 -38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680 3.9717 1.1028 -5.0745 2.3481 0.3364 8.0680 -28.6090 -12.4547 13.9390 -22.0410 5.6712 24.5334 -15.6083 7.5275 -23.0334 2.3068 -715.0605 -478.0899 -392.1986 106.9405 23.6556 -28.6230 20.2843 -9.4435 40.7609 -207.1721 -198.9021 -137.3926 40.6153 6.1641 -16.3190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3219272 RMSD=1.874e-09 Dipole=-0.9055623,-1.4420208,0.4359713 Quadrupole=-4.3008861,1.4579523,2.8429338,2.1076564,-5.4747212,1.461234 PG=C01 [X(H14O7)] 0 0.5739034163 2.3934266151 -1.6140923721 0 1.1747375696 2.0149665919 -0.9270296772 0 1.0994374955 2.5237548367 -2.4073612726 0 -1.1494400717 1.5509818929 2.2024334458 0 -1.5354818699 0.8489105518 -0.8508834354 0 -0.876171728 1.408928883 -1.31571222 0 -1.147818768 -1.8495561901 1.8265458239 0 -1.8955247505 -2.1117373224 2.3705955458 0 -1.3446565323 -0.0675254279 -1.1089514473 0 -1.0311884131 -0.8809002709 1.9577716581 0 -0.7744518848 0.8410782191 1.6727475042 0 -1.1401242886 0.9395522292 0.7449011791 0 -0.8165061239 -1.9520627542 -0.8398630153 0 -1.2361088868 -2.6731269834 -1.3183326065 0 -1.0454849341 -2.0589298862 0.1151603938 0 1.9407203388 -1.4603722451 -0.6525136932 0 2.3277867619 -2.191407131 -0.1621935657 0 1.0089686894 -1.7079071695 -0.8085674718 0 1.8503782989 1.1268091375 0.4100225456 0 1.990680146 0.2138360676 0.0906992744 0 1.119648275 1.0581876138 1.0455192955 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF67 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.9766692448 21 21 21 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) -0.0177052786 0.000000 0.988073 0.000000 0.960441 1.567137 0.000000 4.271475 3.925637 5.220531 0.000000 2.723513 2.951402 3.488628 3.156688 0.000000 1.777916 2.173611 2.517452 3.531601 0.982027 0.000000 5.727584 5.283085 6.488604 3.421250 3.821077 4.534898 0.000000 6.501716 6.109871 7.299757 3.741715 4.390102 5.198369 0.961142 0.000000 3.161064 3.273716 3.791332 3.690927 0.971014 1.562736 3.439698 4.073022 0.000000 5.104483 4.644807 5.931748 2.447017 3.336930 3.997880 0.984437 1.559635 3.188202 0.000000 3.877005 3.454880 4.794804 0.961845 2.635895 3.043632 2.720766 3.234643 2.981366 1.764189 0.000000 3.258296 3.051304 4.178767 1.580612 1.646527 2.129815 2.991511 3.538909 2.119625 2.190198 1.002154 0.000000 4.627737 4.439591 5.114766 4.651638 2.891799 3.395034 2.688868 3.390696 1.975559 3.003371 3.757209 3.313253 0.000000 5.388282 5.286163 5.800719 5.499673 3.565513 4.097895 3.252126 3.789219 2.616254 3.739910 4.637815 4.161442 0.961735 0.000000 5.043433 4.755227 5.653743 4.171208 3.103043 3.755277 1.727180 2.410880 2.356617 2.187047 3.302966 3.065359 0.987887 1.571139 0.000000 4.200546 3.569323 4.434018 5.173787 4.178052 4.075243 3.979482 4.927499 3.597507 3.997702 4.251550 4.147772 2.806984 3.465016 3.140862 0.000000 5.119064 4.428101 5.364921 5.629213 4.964138 4.955641 4.018928 4.925214 4.346730 4.182630 4.710293 4.759426 3.225384 3.777574 3.387246 0.961585 0.000000 4.202272 3.728445 4.524521 4.934087 3.607400 3.677719 3.408169 4.325071 2.884551 3.535366 3.979301 3.747120 1.841996 2.496374 2.279752 0.976620 1.546238 0.000000 2.707536 1.741558 3.233113 3.520166 3.623694 3.239109 4.455836 5.325769 3.733894 3.837949 2.926747 3.015015 4.260744 5.191640 4.315310 2.798330 3.400869 3.198210 0.000000 3.108727 2.223872 3.517150 4.013444 3.704553 3.409557 4.137744 5.070385 3.555671 3.717001 3.246885 3.279723 3.665700 4.553251 3.792672 1.832440 2.441883 2.337848 0.977329 0.000000 3.025597 2.193037 3.751091 2.594236 3.269535 3.111548 3.769136 4.571162 3.461470 3.036176 2.007029 2.282765 4.045364 5.006006 3.907658 3.146525 3.671244 3.331842 0.970841 1.543796 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8879,-.2665,.6526;2.5304,.1018,-.1917;3.5292,.3656,.9868;-.057,-2.6023,-1.3766;.4734,-1.2582,1.43;1.3849,-.8992,1.3608;-2.6945,-.5692,-.5924;-3.4288,-1.1892,-.5801;-.0977,-.5081,1.6625;-1.907,-1.0728,-.9011;-.2739,-1.7222,-1.0548;.0456,-1.667,-.1065;-1.5486,.8091,1.4119;-2.1089,1.096,2.139;-2.1204,.3145,.7761;-.1356,2.4693,-.3563;-.7858,2.9566,-.8706;-.6417,1.9908,.3283;1.5157,.543,-1.5366;.9528,1.2792,-1.2263;.9094,-.2087,-1.6357; 1.3488085 0.9508998 0.8435228 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.321927236928 -535.321927237 1 5.336119627829e+02 -2.044455089922e+03 5.865622359363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1913 172.41 0.0204 0.000 35 36 0.69070 35 38 0.10976 -535.057650955 2 Singlet-A 7.4203 167.09 0.0286 0.000 33 36 0.21509 34 36 0.65784 3 Singlet-A 7.6124 162.87 0.0223 0.000 32 36 0.43353 33 36 0.51064 34 36 -0.11341 4 Singlet-A 7.6379 162.33 0.0434 0.000 32 36 0.50679 33 36 -0.41074 34 36 0.16704 5 Singlet-A 7.8288 158.37 0.0493 0.000 30 36 0.21820 31 36 0.63916 31 37 0.10163 6 Singlet-A 8.0289 154.42 0.0287 0.000 29 36 0.13352 30 36 0.57232 31 36 -0.16562 31 37 -0.16102 35 37 0.25150 7 Singlet-A 8.0992 153.08 0.0295 0.000 30 36 -0.17309 34 38 -0.13753 34 40 -0.11924 35 37 0.50386 35 38 0.34689 35 39 -0.10880 8 Singlet-A 8.1520 152.09 0.0095 0.000 29 36 0.19351 34 38 -0.19416 34 40 -0.14758 35 37 -0.37563 35 38 0.38331 35 40 0.20187 9 Singlet-A 8.1663 151.82 0.0578 0.000 29 36 0.60213 30 36 -0.15278 30 37 -0.14631 34 37 0.12480 34 38 0.10816 10 Singlet-A 8.3465 148.55 0.0280 0.000 29 36 -0.12150 33 37 0.25363 34 37 0.61785 11 Singlet-A 8.3589 148.33 0.0519 0.000 33 37 -0.10844 33 38 -0.13261 34 38 0.44160 34 40 0.20388 35 38 0.40889 35 39 0.12424 12 Singlet-A 8.5450 145.10 0.0068 0.000 32 36 0.19676 32 37 0.38777 32 38 -0.26193 32 39 -0.32644 33 37 0.26417 34 37 -0.12559 13 Singlet-A 8.5701 144.67 0.0128 0.000 32 37 -0.14674 32 38 0.13917 32 39 0.14469 33 37 0.52405 34 37 -0.23169 35 39 0.25608 35 40 -0.10441 14 Singlet-A 8.6312 143.65 0.0132 0.000 28 36 0.10104 32 37 0.18376 33 37 -0.11446 33 38 -0.26573 34 38 -0.28369 35 39 0.45144 35 40 -0.19397 15 Singlet-A 8.7000 142.51 0.0016 0.000 33 37 -0.17622 33 38 0.51597 33 39 -0.11643 33 40 0.12975 34 38 0.16973 34 40 -0.12169 35 39 0.30395 16 Singlet-A 8.7279 142.06 0.0044 0.000 28 36 0.13044 30 36 0.11320 30 40 0.10651 31 36 -0.16692 31 37 0.57879 32 37 -0.11392 33 37 -0.10443 35 39 0.13402 17 Singlet-A 8.7902 141.05 0.0120 0.000 28 36 0.26842 31 37 0.11308 32 37 0.35765 32 38 0.40661 32 39 0.17632 35 39 -0.17545 35 40 -0.12214 18 Singlet-A 8.8294 140.42 0.0082 0.000 28 36 -0.10519 30 37 -0.15555 31 38 0.18163 32 37 0.23561 32 38 0.16320 32 39 0.15564 33 38 -0.13426 35 38 -0.10393 35 39 0.16246 35 40 0.47830 19 Singlet-A 8.8768 139.67 0.0061 0.000 28 36 0.40564 30 37 0.13596 31 37 -0.14132 31 38 -0.12664 32 37 -0.17160 33 38 -0.10846 34 38 0.16965 34 39 0.31327 35 40 0.24553 20 Singlet-A 8.9066 139.20 0.0136 0.000 28 36 -0.29019 29 36 0.15695 30 36 -0.13378 30 37 0.38754 30 38 -0.10028 31 38 -0.26266 31 39 0.10444 31 40 0.18350 35 39 0.11434 35 40 0.16632 PT1459.800S Mon Apr 24 14:06:20 2023 -19.15067 -19.14224 -19.13784 -19.12780 -19.11235 -19.11103 -19.10198 -1.04484 -1.03181 -1.02319 -1.01664 -1.00593 -0.99592 -0.98507 -0.57296 -0.55764 -0.54486 -0.54089 -0.53567 -0.51875 -0.51459 -0.44444 -0.42772 -0.41215 -0.40454 -0.38938 -0.38255 -0.36307 -0.34717 -0.34066 -0.33196 -0.32070 -0.31595 -0.30723 -0.29812 -0.00744 0.02532 0.03334 0.04565 0.05318 0.09210 0.09859 0.10873 0.11753 0.12100 0.13267 0.13692 0.14569 0.15559 0.16158 0.17081 0.17535 0.18278 0.19009 0.20260 0.21606 0.22333 0.22697 0.23779 0.24000 0.24869 0.25426 0.25845 0.26446 0.27048 0.27581 0.28363 0.28980 0.29546 0.30791 0.32687 0.34152 0.36935 0.39011 0.42818 0.44562 0.48441 0.49281 0.50901 0.51257 0.52527 0.54424 0.55738 0.56363 0.57358 0.58167 0.59243 0.60588 0.61685 0.64110 0.64984 0.89997 0.92631 0.95157 0.96712 0.97265 0.99818 1.01396 1.01812 1.02068 1.02864 1.03837 1.03999 1.04980 1.05609 1.05842 1.06750 1.08433 1.08601 1.11463 1.11877 1.13519 1.21376 1.23300 1.24929 1.26048 1.27354 1.28454 1.29776 1.32125 1.33707 1.34194 1.35217 1.37126 1.38261 1.39478 1.41782 1.43551 1.45963 1.46539 1.48744 1.49914 1.52256 1.58090 1.59135 1.59612 1.61164 1.64279 1.67190 1.69326 1.70936 1.72125 1.75625 1.76764 1.78863 1.83478 1.84261 2.00581 2.01526 2.02221 2.03126 2.04076 2.18270 2.19336 2.28601 2.29152 2.29951 2.31169 2.32121 2.38278 2.42124 2.46210 2.47316 2.48960 2.51429 2.52470 2.64352 2.66505 2.67299 2.68230 2.71775 2.73419 2.76583 2.80040 2.80668 3.05691 3.07047 3.09015 3.09093 3.11355 3.11781 3.12901 3.13135 3.15319 3.15583 3.17040 3.17852 3.20714 3.24844 3.28841 3.29503 3.30661 3.31648 3.32801 3.34165 3.36456 3.67221 3.67748 3.69337 3.70479 3.71927 3.75145 3.77233 3.88445 3.89427 3.89697 3.91774 3.92153 3.93045 3.94042 4.95506 4.97962 4.99604 5.00521 5.02316 5.04512 5.06791 5.35715 5.37757 5.38926 5.39868 5.40427 5.44279 5.48097 5.62294 5.63905 5.65634 5.66390 5.67974 5.70037 5.71570 49.85297 49.87337 49.89150 49.89546 49.91000 49.94650 49.96349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.680037 0.380597 0.275558 0.288947 -0.639075 0.377676 -0.654761 0.281359 0.322897 0.379035 -0.724405 0.384559 -0.716616 0.301736 0.391722 -0.645422 0.261855 0.372871 -0.666163 0.386042 0.321624 -0.00000 -4.3745 -0.0993 0.9022 4.4676 -38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680 3.9717 1.1028 -5.0745 2.3481 0.3364 8.0680 -28.6090 -12.4547 13.9390 -22.0410 5.6712 24.5334 -15.6083 7.5275 -23.0334 2.3068 -715.0605 -478.0899 -392.1986 106.9405 23.6556 -28.6230 20.2843 -9.4435 40.7609 -207.1721 -198.9021 -137.3926 40.6153 6.1641 -16.3190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3219272 RMSD=1.874e-09 PG=C01 [X(H14O7)] 0 0.5739034163 2.3934266151 -1.6140923721 0 1.1747375696 2.0149665919 -0.9270296772 0 1.0994374955 2.5237548367 -2.4073612726 0 -1.1494400717 1.5509818929 2.2024334458 0 -1.5354818699 0.8489105518 -0.8508834354 0 -0.876171728 1.408928883 -1.31571222 0 -1.147818768 -1.8495561901 1.8265458239 0 -1.8955247505 -2.1117373224 2.3705955458 0 -1.3446565323 -0.0675254279 -1.1089514473 0 -1.0311884131 -0.8809002709 1.9577716581 0 -0.7744518848 0.8410782191 1.6727475042 0 -1.1401242886 0.9395522292 0.7449011791 0 -0.8165061239 -1.9520627542 -0.8398630153 0 -1.2361088868 -2.6731269834 -1.3183326065 0 -1.0454849341 -2.0589298862 0.1151603938 0 1.9407203388 -1.4603722451 -0.6525136932 0 2.3277867619 -2.191407131 -0.1621935657 0 1.0089686894 -1.7079071695 -0.8085674718 0 1.8503782989 1.1268091375 0.4100225456 0 1.990680146 0.2138360676 0.0906992744 0 1.119648275 1.0581876138 1.0455192955 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5739,2.3934,-1.6141;1.1747,2.015,-.927;1.0994,2.5238,-2.4074;-1.1494,1.551,2.2024;-1.5355,.8489,-.8509;-.8762,1.4089,-1.3157;-1.1478,-1.8496,1.8265;-1.8955,-2.1117,2.3706;-1.3447,-.0675,-1.109;-1.0312,-.8809,1.9578;-.7745,.8411,1.6727;-1.1401,.9396,.7449;-.8165,-1.9521,-.8399;-1.2361,-2.6731,-1.3183;-1.0455,-2.0589,.1152;1.9407,-1.4604,-.6525;2.3278,-2.1914,-.1622;1.009,-1.7079,-.8086;1.8504,1.1268,.41;1.9907,.2138,.0907;1.1196,1.0582,1.0455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF67 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 388.9766692448 21 21 21 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) -0.0177052786 0.000000 0.988073 0.000000 0.960441 1.567137 0.000000 4.271475 3.925637 5.220531 0.000000 2.723513 2.951402 3.488628 3.156688 0.000000 1.777916 2.173611 2.517452 3.531601 0.982027 0.000000 5.727584 5.283085 6.488604 3.421250 3.821077 4.534898 0.000000 6.501716 6.109871 7.299757 3.741715 4.390102 5.198369 0.961142 0.000000 3.161064 3.273716 3.791332 3.690927 0.971014 1.562736 3.439698 4.073022 0.000000 5.104483 4.644807 5.931748 2.447017 3.336930 3.997880 0.984437 1.559635 3.188202 0.000000 3.877005 3.454880 4.794804 0.961845 2.635895 3.043632 2.720766 3.234643 2.981366 1.764189 0.000000 3.258296 3.051304 4.178767 1.580612 1.646527 2.129815 2.991511 3.538909 2.119625 2.190198 1.002154 0.000000 4.627737 4.439591 5.114766 4.651638 2.891799 3.395034 2.688868 3.390696 1.975559 3.003371 3.757209 3.313253 0.000000 5.388282 5.286163 5.800719 5.499673 3.565513 4.097895 3.252126 3.789219 2.616254 3.739910 4.637815 4.161442 0.961735 0.000000 5.043433 4.755227 5.653743 4.171208 3.103043 3.755277 1.727180 2.410880 2.356617 2.187047 3.302966 3.065359 0.987887 1.571139 0.000000 4.200546 3.569323 4.434018 5.173787 4.178052 4.075243 3.979482 4.927499 3.597507 3.997702 4.251550 4.147772 2.806984 3.465016 3.140862 0.000000 5.119064 4.428101 5.364921 5.629213 4.964138 4.955641 4.018928 4.925214 4.346730 4.182630 4.710293 4.759426 3.225384 3.777574 3.387246 0.961585 0.000000 4.202272 3.728445 4.524521 4.934087 3.607400 3.677719 3.408169 4.325071 2.884551 3.535366 3.979301 3.747120 1.841996 2.496374 2.279752 0.976620 1.546238 0.000000 2.707536 1.741558 3.233113 3.520166 3.623694 3.239109 4.455836 5.325769 3.733894 3.837949 2.926747 3.015015 4.260744 5.191640 4.315310 2.798330 3.400869 3.198210 0.000000 3.108727 2.223872 3.517150 4.013444 3.704553 3.409557 4.137744 5.070385 3.555671 3.717001 3.246885 3.279723 3.665700 4.553251 3.792672 1.832440 2.441883 2.337848 0.977329 0.000000 3.025597 2.193037 3.751091 2.594236 3.269535 3.111548 3.769136 4.571162 3.461470 3.036176 2.007029 2.282765 4.045364 5.006006 3.907658 3.146525 3.671244 3.331842 0.970841 1.543796 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8879,-.2665,.6526;2.5304,.1018,-.1917;3.5292,.3656,.9868;-.057,-2.6023,-1.3766;.4734,-1.2582,1.43;1.3849,-.8992,1.3608;-2.6945,-.5692,-.5924;-3.4288,-1.1892,-.5801;-.0977,-.5081,1.6625;-1.907,-1.0728,-.9011;-.2739,-1.7222,-1.0548;.0456,-1.667,-.1065;-1.5486,.8091,1.4119;-2.1089,1.096,2.139;-2.1204,.3145,.7761;-.1356,2.4693,-.3563;-.7858,2.9566,-.8706;-.6417,1.9908,.3283;1.5157,.543,-1.5366;.9528,1.2792,-1.2263;.9094,-.2087,-1.6357; 1.3488085 0.9508998 0.8435228 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= 399 RedAO= T EigKep= 1.62D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.327657975454 -535.344094979364 -0.016437003910 -535.344211722036 -0.000116742672 -535.344275480706 -0.000063758670 -535.344289682335 -0.000014201629 -535.344289868043 -0.000000185708 -535.344289909114 -0.000000041071 -535.344289913830 -0.000000004716 -535.344289913866 -0.000000000036 -535.344289914 9 5.335509494816e+02 -2.044528695073e+03 5.866744917108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT485.600S Mon Apr 24 14:07:21 2023 -19.14861 -19.14073 -19.13597 -19.12710 -19.11173 -19.11060 -19.10186 -1.04197 -1.02900 -1.02059 -1.01442 -1.00399 -0.99402 -0.98333 -0.56998 -0.55472 -0.54205 -0.53878 -0.53378 -0.51696 -0.51315 -0.44321 -0.42697 -0.41158 -0.40412 -0.38925 -0.38273 -0.36352 -0.34595 -0.33942 -0.33096 -0.32062 -0.31563 -0.30737 -0.29849 -0.00763 0.02477 0.03262 0.04504 0.05227 0.09111 0.09798 0.10851 0.11701 0.12116 0.13225 0.13632 0.14498 0.15435 0.16040 0.16953 0.17416 0.18058 0.18816 0.20063 0.21327 0.21838 0.22271 0.23385 0.23637 0.24494 0.25086 0.25319 0.26210 0.26716 0.27389 0.28004 0.28569 0.29246 0.30203 0.32145 0.33392 0.35645 0.37741 0.41463 0.43547 0.46212 0.46656 0.47553 0.48389 0.48950 0.50353 0.51100 0.52492 0.53679 0.54294 0.54657 0.55448 0.57525 0.58495 0.60356 0.61453 0.62194 0.63049 0.65460 0.66744 0.67567 0.69527 0.70429 0.71851 0.73226 0.74565 0.76775 0.78040 0.79199 0.80874 0.81459 0.82918 0.83724 0.84872 0.85719 0.86672 0.87600 0.88514 0.89209 0.90098 0.91068 0.91913 0.93103 0.93720 0.94416 0.95692 0.95995 0.98191 0.99280 1.00402 1.01042 1.02700 1.03074 1.03465 1.04257 1.06100 1.06698 1.07479 1.09022 1.09448 1.10817 1.11676 1.11938 1.12824 1.15729 1.16344 1.17671 1.19278 1.20310 1.20680 1.21472 1.24026 1.24566 1.26397 1.26786 1.27958 1.29657 1.31901 1.32599 1.32917 1.34671 1.35559 1.36972 1.37780 1.39776 1.41341 1.44334 1.45910 1.48272 1.50050 1.51428 1.53473 1.53856 1.55171 1.55389 1.57055 1.57562 1.59188 1.62009 1.65660 1.67018 1.67662 1.74517 1.77410 1.78934 1.80722 1.82256 1.86460 1.90081 1.98135 1.99716 2.04956 2.06042 2.12909 2.13989 2.15978 2.18873 2.22155 2.27655 2.30117 2.67219 2.70138 2.71059 2.71662 2.73668 2.74766 2.76270 2.79656 2.82753 2.84406 2.87764 2.90774 2.96032 2.97698 3.09579 3.10845 3.11644 3.13171 3.14496 3.18067 3.19705 3.22385 3.23012 3.24399 3.25592 3.30309 3.32194 3.33414 3.34662 3.37548 3.38671 3.39601 3.40758 3.41518 3.42196 3.42510 3.43785 3.45353 3.46059 3.47647 3.48827 3.48922 3.50459 3.51184 3.52044 3.52784 3.56565 3.59681 3.61041 3.75663 3.77674 3.81822 3.82619 3.84060 3.88326 3.91550 3.98977 4.00512 4.01406 4.02370 4.05889 4.10194 4.13384 4.13838 4.15394 4.17601 4.19555 4.21422 4.26090 4.30028 4.30695 4.32678 4.34337 4.34995 4.36050 4.39297 4.41301 4.61774 4.62899 4.64449 4.64620 4.65543 4.71337 4.72842 4.79974 4.81693 4.82638 4.83836 4.86231 4.87774 4.89295 5.05705 5.06329 5.07586 5.10233 5.10944 5.11500 5.12516 5.15134 5.15429 5.16259 5.18752 5.19907 5.22429 5.23939 5.25366 5.27079 5.28036 5.29735 5.30864 5.33237 5.33649 5.34959 5.35697 5.37358 5.38312 5.38886 5.39425 5.41501 5.44546 5.45191 5.45444 5.46695 5.48359 5.48924 5.51588 5.54761 5.56262 5.57441 5.58294 5.59066 5.59637 5.60433 5.62422 5.63862 5.66600 5.69576 5.72958 5.73656 5.76605 5.77633 5.77850 5.80468 5.81361 5.83452 5.86638 5.88344 6.89719 6.92556 6.94866 6.96801 6.98899 6.99738 7.01521 7.02321 7.03004 7.03636 7.06818 7.08819 7.11035 7.15615 14.34142 14.34453 14.35575 14.35976 14.38137 14.39832 14.39948 14.40377 14.41163 14.41605 14.42128 14.42723 14.43318 14.43701 14.45023 14.45507 14.46750 14.47489 14.48805 14.49584 14.50373 14.64953 14.66467 14.66860 14.67114 14.67927 14.70685 14.72060 15.02645 15.03377 15.05387 15.07154 15.07927 15.08054 15.10286 49.98474 50.00044 50.00770 50.02109 50.02671 50.06751 50.07125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.678432 0.432243 0.227265 0.243425 -0.680587 0.391401 -0.658449 0.231718 0.308819 0.419552 -0.737075 0.483748 -0.678798 0.254015 0.429970 -0.638224 0.228489 0.397016 -0.685358 0.397106 0.312157 -0.00000 -4.1295 -0.0981 0.8475 4.2167 -38.5931 -41.3230 -47.2675 2.1683 0.3310 7.6604 3.8014 1.0716 -4.8730 2.1683 0.3310 7.6604 -27.4633 -11.9636 13.4241 -20.4552 5.3383 23.4836 -14.7746 7.1500 -22.1902 1.9952 -713.6617 -475.9648 -389.8383 102.2085 24.5359 -27.0416 18.1229 -10.7192 39.5810 -207.0150 -197.2149 -135.8681 38.2268 6.1448 -16.2286 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3442899 RMSD=7.931e-09 Dipole=-0.8551994,-1.36008,0.4135941 Quadrupole=-4.1132178,1.4435946,2.6696232,1.9762242,-5.205694,1.378665 PG=C01 [X(H14O7)] 0 0.5739034163 2.3934266151 -1.6140923721 0 1.1747375696 2.0149665919 -0.9270296772 0 1.0994374955 2.5237548367 -2.4073612726 0 -1.1494400717 1.5509818929 2.2024334458 0 -1.5354818699 0.8489105518 -0.8508834354 0 -0.876171728 1.408928883 -1.31571222 0 -1.147818768 -1.8495561901 1.8265458239 0 -1.8955247505 -2.1117373224 2.3705955458 0 -1.3446565323 -0.0675254279 -1.1089514473 0 -1.0311884131 -0.8809002709 1.9577716581 0 -0.7744518848 0.8410782191 1.6727475042 0 -1.1401242886 0.9395522292 0.7449011791 0 -0.8165061239 -1.9520627542 -0.8398630153 0 -1.2361088868 -2.6731269834 -1.3183326065 0 -1.0454849341 -2.0589298862 0.1151603938 0 1.9407203388 -1.4603722451 -0.6525136932 0 2.3277867619 -2.191407131 -0.1621935657 0 1.0089686894 -1.7079071695 -0.8085674718 0 1.8503782989 1.1268091375 0.4100225456 0 1.990680146 0.2138360676 0.0906992744 0 1.119648275 1.0581876138 1.0455192955