Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF18 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:-.377,1.0638,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.061,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071374/Gau-12338.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071374/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF18/ #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/ CONF18 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 3 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.968 0.9807 1.6415 1.8061 0.9588 0.965 0.972 0.9584 0.998 1.736 1.8802 1.6211 0.9922 1.8431 1.668 0.9821 0.9609 0.9739 0.958 0.9973 0.9587 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 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 16 20 21 21 103.9002 107.006 101.7377 164.0361 101.4459 102.8232 105.1185 106.9228 117.216 107.0565 106.8406 125.9364 89.8542 108.4588 103.35 104.9962 99.3337 112.1416 106.4188 157.5795 100.7651 115.7717 105.3955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 7 11 7 1 5 7 11 7 1 9 10 12 14 20 9 10 12 14 20 16 19 13 13 19 16 19 13 13 19 2 3 3 1 6 2 3 3 1 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.6884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8421 174.5079 172.8586 168.5643 177.6257 183.3728 166.3337 185.6714 179.6886 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 2 20 2 2 3 3 1 1 3 3 6 6 8 8 10 10 8 8 14 14 4 4 17 17 4 12 9 18 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 3 3 19 19 19 19 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 17 17 17 17 5 5 10 21 10 21 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 16 16 11 11 56.3897 -54.6583 -73.0454 168.5146 34.102 -84.338 36.7718 -71.8308 13.994 -96.4114 -89.01 160.5846 -160.9583 91.5175 -39.2819 -146.8061 -170.5966 -58.8773 61.7756 173.4949 141.4093 -109.646 -93.2562 15.6884 138.3769 27.5241 52.7376 169.2649 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 364 245 394.7717280152 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= 3.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00198 0.00391 0.00412 0.00493 0.00567 0.00782 0.01138 0.01427 0.01676 0.02076 0.02246 0.02551 0.02835 0.02875 0.03134 0.03431 0.04464 0.04583 0.05213 0.05303 0.05689 0.05926 0.06195 0.07024 0.07351 0.07782 0.07980 0.08568 0.08830 0.09227 0.09723 0.10041 0.10530 0.11702 0.12323 0.13382 0.15217 0.16612 0.19484 0.20750 0.41558 0.46580 0.47883 0.49381 0.50420 0.50887 0.52316 0.53411 0.54509 0.55073 0.55626 0.55768 0.55867 0.55975 0.58670 1.02137 -3.17872141e-08 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 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83659 1.85443 3.18169 3.46830 1.81730 1.83500 1.83586 1.81704 1.87656 3.44952 3.65671 3.19256 1.87414 3.57762 3.25314 1.84906 1.82747 1.84593 1.81699 1.88017 1.81601 1.81290 1.91794 1.78715 2.83401 1.77542 1.82356 1.84092 1.87045 2.11559 1.88222 1.87264 2.26421 1.53529 1.96721 1.72092 1.83564 1.80764 2.15098 1.87077 2.59383 1.78333 2.18994 1.86129 2.83302 2.92501 2.97421 2.96535 2.93017 3.04990 3.26050 2.81164 3.26987 3.08801 1.06386 -0.93277 -1.35877 2.63671 0.52421 -1.76350 0.60225 -1.31024 0.09117 -1.98827 -1.70441 2.49935 -2.81643 1.67568 -0.60799 -2.39907 -2.86226 -0.79283 1.09142 -3.12234 2.29469 -2.11862 -1.76501 0.10486 2.35629 0.42015 1.03467 -2.95031 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00023 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00007 -0.00010 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00007 -0.00007 -0.00002 0.00005 0.00004 -0.00001 -0.00004 -0.00004 -0.00004 -0.00000 0.00007 -0.00005 -0.00011 -0.00004 -0.00002 0.00013 0.00004 -0.00000 0.00002 -0.00004 -0.00025 0.00000 -0.00020 0.00010 0.00002 0.00016 -0.00001 -0.00002 -0.00004 0.00005 0.00008 0.00007 -0.00015 -0.00021 0.00014 0.00050 0.00017 0.00053 0.00014 0.00011 -0.00002 -0.00014 -0.00005 -0.00016 0.00021 0.00028 0.00009 0.00016 -0.00031 -0.00049 -0.00018 -0.00035 -0.00003 -0.00009 0.00004 -0.00001 -0.00014 -0.00011 0.00015 0.00028 -0.00002 -0.00001 -0.00010 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00014 -0.00005 -0.00019 -0.00001 -0.00034 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00004 0.00011 -0.00005 0.00003 -0.00013 -0.00005 -0.00002 0.00001 -0.00006 0.00002 -0.00006 0.00004 0.00004 -0.00005 -0.00004 0.00001 -0.00008 -0.00007 -0.00002 0.00001 0.00005 -0.00005 -0.00007 0.00011 -0.00009 0.00011 -0.00000 -0.00006 -0.00007 -0.00005 -0.00002 -0.00006 0.00003 0.00012 0.00004 0.00010 0.00019 0.00006 0.00015 -0.00007 0.00001 -0.00013 -0.00001 0.00002 0.00013 -0.00031 -0.00027 -0.00034 -0.00031 0.00004 -0.00009 0.00004 -0.00008 0.00019 0.00018 0.00025 0.00023 -0.00007 -0.00004 0.00012 -0.00003 -0.00003 -0.00004 -0.00011 0.00025 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00012 -0.00012 -0.00029 -0.00002 -0.00036 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00018 -0.00012 0.00002 -0.00008 -0.00001 -0.00002 -0.00003 -0.00010 -0.00002 -0.00006 0.00011 -0.00001 -0.00017 -0.00008 -0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00001 -0.00031 -0.00007 -0.00009 0.00002 0.00013 0.00016 -0.00007 -0.00009 -0.00009 0.00003 0.00002 0.00010 -0.00002 -0.00017 0.00024 0.00068 0.00024 0.00068 0.00007 0.00013 -0.00015 -0.00015 -0.00003 -0.00003 -0.00010 0.00001 -0.00026 -0.00014 -0.00027 -0.00058 -0.00013 -0.00043 0.00016 0.00009 0.00029 0.00022 -0.00021 -0.00016 0.00027 0.00025 1.83657 1.85439 3.18157 3.46855 1.81729 1.83497 1.83585 1.81703 1.87658 3.44940 3.65659 3.19227 1.87412 3.57726 3.25312 1.84905 1.82745 1.84594 1.81697 1.88017 1.81599 1.81290 1.91812 1.78703 2.83403 1.77534 1.82355 1.84089 1.87041 2.11549 1.88221 1.87258 2.26432 1.53528 1.96705 1.72084 1.83562 1.80768 2.15094 1.87075 2.59387 1.78334 2.18964 1.86122 2.83293 2.92503 2.97433 2.96551 2.93011 3.04980 3.26041 2.81167 3.26989 3.08811 1.06384 -0.93294 -1.35853 2.63739 0.52445 -1.76282 0.60232 -1.31011 0.09102 -1.98841 -1.70444 2.49931 -2.81653 1.67569 -0.60825 -2.39921 -2.86253 -0.79341 1.09129 -3.12278 2.29485 -2.11853 -1.76473 0.10508 2.35608 0.42000 1.03494 -2.95007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.000973 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.589309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.9719 0.9813 1.6837 1.8353 0.9617 0.971 0.9715 0.9615 0.993 1.8254 1.935 1.6894 0.9918 1.8932 1.7215 0.9785 0.9671 0.9768 0.9615 0.9949 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 16 20 21 21 103.8715 109.89 102.3964 162.3768 101.7242 104.4822 105.4767 107.1686 121.2144 107.8434 107.2944 129.7299 87.9654 112.713 98.6016 105.1742 103.57 123.2418 107.1874 148.6156 102.1775 125.4744 106.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 7 11 7 1 5 7 11 7 9 10 12 14 20 9 10 12 14 16 19 13 13 19 16 19 13 13 2 3 3 1 6 2 3 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 162.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.5907 170.4095 169.9018 167.8865 174.7462 186.8128 161.0951 187.3496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 20 2 2 3 3 1 1 3 3 6 6 8 8 10 10 8 8 14 14 4 4 17 17 4 12 9 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 3 3 19 19 19 19 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 17 17 17 5 5 10 21 10 21 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 16 16 11 60.9548 -53.4436 -77.8521 151.0721 30.035 -101.0408 34.5062 -75.0711 5.2235 -113.9192 -97.6552 143.2021 -161.3695 96.0093 -34.8353 -137.4565 -163.9952 -45.4258 62.5335 -178.897 131.476 -121.3882 -101.1279 6.0079 135.0055 24.073 59.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186531881 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:-.377,1.0639,-1.8177;.5384,.7901,-1.6622;-.9054,.2823,-1.5497;2.9867,.0589,-.9183;-1.6313,-1.0889,-.6251;-1.7016,-.7079,.2586;-1.1622,.6051,1.7979;-1.577,.8267,2.633;-.8977,-1.7241,-.5698;-1.1664,1.4342,1.2425;2.0611,-.1596,-.7975;1.8754,-.0968,.1752;1.3741,-.3493,1.7458;.4772,.0367,1.8519;1.2419,-1.3002,1.7864;.7686,-2.5947,-.5437;1.3378,-1.8548,-.8212;.8383,-3.2615,-1.228;-1.0632,2.6422,.1663;-.7609,2.1449,-.6435;-1.8938,3.0516,-.0817; 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1.4212405 0.9600752 0.8973057 -19.14259 -19.14055 -19.13982 -19.13347 -19.12590 -19.11242 -19.11045 -1.04347 -1.03546 -1.02877 -1.02090 -1.01262 -1.00678 -0.99285 -0.56963 -0.56176 -0.54726 -0.54429 -0.53600 -0.52662 -0.52112 -0.44548 -0.44074 -0.41816 -0.40231 -0.39619 -0.38887 -0.36870 -0.34322 -0.34024 -0.33504 -0.33087 -0.32570 -0.31327 -0.30376 -0.00686 0.02059 0.03773 0.04658 0.06264 0.07868 0.09703 0.10946 0.11651 0.12679 0.13392 0.13885 0.14445 0.15536 0.15918 0.16266 0.17983 0.18468 0.19960 0.20677 0.20733 0.21331 0.21944 0.22896 0.24489 0.25314 0.25435 0.25808 0.26108 0.26798 0.27622 0.28860 0.28963 0.29545 0.30409 0.32404 0.36349 0.37298 0.41297 0.42968 0.46083 0.46381 0.49539 0.50066 0.52092 0.52149 0.53652 0.54146 0.55882 0.57409 0.58850 0.60516 0.61666 0.62870 0.63859 0.66868 0.90886 0.91850 0.93142 0.94421 0.96571 0.97710 0.98949 1.00303 1.01421 1.01770 1.03592 1.03947 1.05147 1.05744 1.07199 1.07781 1.08476 1.09120 1.09871 1.11021 1.12988 1.19813 1.21914 1.24028 1.26292 1.27311 1.29487 1.30489 1.32235 1.34101 1.34772 1.36936 1.38424 1.41433 1.42127 1.42391 1.44137 1.44768 1.46791 1.48549 1.53091 1.54092 1.57742 1.58945 1.60183 1.62734 1.66170 1.67046 1.70680 1.72612 1.73094 1.74581 1.77278 1.78363 1.82234 1.84474 2.00203 2.01130 2.01690 2.03628 2.04977 2.14466 2.19048 2.25525 2.28097 2.31193 2.31556 2.36148 2.39063 2.44132 2.48844 2.51702 2.53029 2.57159 2.59615 2.63965 2.65996 2.68189 2.70203 2.73864 2.74568 2.78145 2.82419 2.83537 3.05362 3.07367 3.08531 3.10295 3.10491 3.11954 3.12302 3.12649 3.14025 3.16123 3.16768 3.17591 3.20123 3.21962 3.29386 3.30308 3.31037 3.32465 3.33067 3.35077 3.38036 3.64517 3.66129 3.69223 3.70819 3.73141 3.75109 3.77270 3.88198 3.90408 3.91230 3.91964 3.92642 3.93016 3.95601 4.97513 4.98745 4.98985 5.00590 5.01941 5.03638 5.06241 5.34374 5.37826 5.39882 5.40940 5.42621 5.46876 5.48897 5.64397 5.65066 5.66298 5.67224 5.68819 5.70046 5.72875 49.86762 49.87039 49.89547 49.91743 49.92387 49.93938 49.96842 1-A. 1.0933 1.4548 -0.2403 1.8356 -32.3995 -50.5688 -48.7280 -6.5946 -6.4307 5.3655 11.4993 -6.6700 -4.8293 -6.5946 -6.4307 5.3655 -2.8792 22.0019 -29.3403 -2.5832 -13.0416 15.9945 16.5011 1.8531 14.2412 -4.9279 -648.5958 -524.1906 -388.4178 -35.4522 -29.0032 -46.7574 32.0702 -41.8151 33.1377 -179.1603 -192.6721 -159.2588 -3.2815 -6.4203 -19.0022 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; 0.000000 0.971883 0.000000 0.981320 1.537806 0.000000 3.559632 2.594675 3.928689 0.000000 2.786495 3.077738 1.835347 4.822338 0.000000 3.055370 3.342155 2.244037 4.959003 0.971041 0.000000 3.748287 3.936626 3.371373 5.148330 2.899437 1.977029 0.000000 4.649161 4.881793 4.266938 6.027109 3.649811 2.684345 0.961537 0.000000 3.148112 3.148626 2.281248 4.400870 0.971493 1.546022 3.277215 4.052808 0.000000 3.260361 3.563210 3.091365 5.033615 3.150529 2.367676 0.993034 1.573015 3.668365 0.000000 2.878965 1.947423 3.088922 0.961676 3.864066 4.019544 4.377484 5.288567 3.449668 4.320308 0.000000 3.163626 2.374272 3.261747 1.573356 3.741577 3.666330 3.686780 4.540257 3.342758 3.736569 0.991750 0.000000 4.111326 3.611959 3.923379 3.232357 3.693986 3.258848 2.789029 3.432717 3.308741 3.225963 2.672409 1.721489 0.000000 3.868889 3.591491 3.618160 3.845024 3.294236 2.656794 1.825408 2.464934 3.147956 2.330044 3.181507 2.285108 0.978478 0.000000 4.345093 3.858868 3.974377 3.520698 3.399061 3.091347 3.117880 3.752607 2.816473 3.712590 2.865095 2.096831 0.967056 1.545310 0.000000 4.049238 3.561225 3.502791 3.536291 2.873160 3.231519 4.378552 5.165224 1.935046 4.830215 2.774140 2.750763 2.940120 3.360976 2.204054 0.000000 3.569937 2.910879 3.238924 2.614649 3.158586 3.530753 4.510173 5.378031 2.363386 4.788271 1.893193 2.105809 2.850673 3.372782 2.377222 0.976823 0.000000 4.784525 4.289748 4.225937 4.089494 3.547713 4.022228 5.295097 6.052469 2.590121 5.768725 3.445592 3.560498 3.809047 4.286421 3.013450 0.961509 1.560052 0.000000 2.663815 3.119711 2.969528 4.910343 3.890507 3.433851 2.663680 3.204176 4.486587 1.689433 4.352363 4.042852 4.191900 3.516928 4.795029 5.597908 5.295324 6.515662 0.000000 1.683676 2.211952 2.123001 4.292595 3.388908 3.164992 2.958968 3.697664 3.943311 2.133832 3.697535 3.581016 4.063585 3.534454 4.564939 5.012596 4.632910 5.886020 0.994945 0.000000 3.149565 3.770644 3.474975 5.739767 4.437969 4.028722 3.356621 3.748583 5.148978 2.379511 5.200483 4.965693 5.140972 4.431886 5.716760 6.412715 6.124250 7.306989 0.960988 1.568801 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:-.7936,-1.8755,.596;-.0558,-1.9274,-.0345;-.5014,-1.1999,1.245;1.7094,-1.8593,-1.9349;.0444,.3832,1.9962;-.4475,1.0324,1.4676;-1.4524,1.7529,-.0749;-1.9649,2.5646,-.131;.9719,.4751,1.7222;-2.0756,1.0001,-.2512;1.4262,-1.3601,-1.1633;1.1332,-.4674,-1.4809;.8908,1.2368,-1.4967;.0348,1.5004,-1.1028;1.5578,1.4838,-.8414;2.6096,.316,.7038;2.4611,-.4772,.1534;3.4759,.2217,1.1102;-2.792,-.5073,-.5133;-2.1168,-1.1299,-.1308;-3.6467,-.7853,-.1731; 1.4557705 0.9530124 0.8907272 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= 3.99D-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 4.30151549e-01 5.72348321e-01 -9.45413714e-02 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 -0.000399551 0.001943444 -0.000718587 0.003677157 -0.001746081 -0.000304651 -0.000992557 -0.001969444 -0.000448520 0.002854668 0.000999454 -0.000805820 -0.001093163 0.001449852 -0.003028807 -0.000551585 0.001269690 0.004604535 0.000768279 -0.003028706 -0.002256777 -0.001740369 0.000446494 0.002954054 0.001501561 -0.002716065 0.000943530 -0.000708061 0.001327157 0.000744601 -0.003326052 -0.000556575 -0.002434273 0.001144617 0.000612111 0.001648177 0.001661519 0.001558195 -0.000778407 -0.001677845 0.000321460 0.001101086 -0.000310409 -0.003737581 0.000887758 -0.003312406 0.001312033 0.003006654 0.003055121 0.002271435 -0.001677457 0.000855882 -0.003376843 -0.002142847 0.001274901 0.000144900 0.001116904 -0.000270026 0.000647838 -0.001480594 -0.002411681 0.002827231 -0.000930559 0.004604535 0.001928146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323351700995 -535.323352372730 -0.000000671734 -535.323352370894 0.000000001835 -535.323352382625 -0.000000011730 -535.323352382789 -0.000000000164 -535.323352382807 -0.000000000018 -535.323352383 6 5.336072797969e+02 -2.055755004048e+03 5.921534067123e+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) PT5003.600S Mon Apr 24 11:22:04 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 -0.671939 0.350153 0.348373 0.297513 -0.641010 0.311197 -0.765800 0.304765 0.364592 0.426452 -0.730741 0.386231 -0.614606 0.394488 0.266281 -0.670241 0.363013 0.285515 -0.692275 0.420910 0.267129 -0.00000 -19.14946 -19.14392 -19.14088 -19.12637 -19.12234 -19.10879 -19.10489 -1.04351 -1.03292 -1.02912 -1.01418 -1.00858 -1.00128 -0.98708 -0.57500 -0.56028 -0.54834 -0.53685 -0.53189 -0.52322 -0.51426 -0.44402 -0.43438 -0.42111 -0.39867 -0.39087 -0.38494 -0.36461 -0.34605 -0.33900 -0.33865 -0.32449 -0.32084 -0.30955 -0.29889 -0.00648 0.01973 0.03430 0.04920 0.07324 0.07798 0.10066 0.11018 0.11690 0.12308 0.13714 0.13865 0.14200 0.15951 0.16704 0.17018 0.18240 0.19072 0.19610 0.20483 0.20720 0.21374 0.21636 0.23408 0.24117 0.25206 0.25418 0.25751 0.25895 0.26382 0.27487 0.28273 0.28814 0.29396 0.29944 0.30755 0.35066 0.39566 0.42339 0.42981 0.45190 0.46314 0.49611 0.50639 0.51287 0.52866 0.53498 0.53812 0.56354 0.57258 0.59292 0.60543 0.61924 0.62861 0.64890 0.65916 0.88402 0.92060 0.93743 0.94419 0.95996 0.97113 0.98602 0.99489 1.00160 1.01389 1.03482 1.04156 1.04744 1.05543 1.06562 1.06845 1.07399 1.08076 1.08828 1.10876 1.13556 1.20504 1.23182 1.24888 1.25711 1.28698 1.29861 1.31080 1.32850 1.33377 1.33898 1.38601 1.38945 1.40354 1.42441 1.43077 1.44017 1.46032 1.46504 1.50276 1.52613 1.55602 1.56736 1.59277 1.59949 1.62240 1.64279 1.67608 1.72170 1.72371 1.73310 1.75573 1.76828 1.78935 1.83581 1.84641 2.00481 2.01582 2.02556 2.03286 2.06267 2.17225 2.19969 2.24319 2.26081 2.29624 2.31444 2.34503 2.35597 2.41796 2.45708 2.47663 2.48906 2.49808 2.59752 2.62266 2.65490 2.66193 2.67933 2.72625 2.74055 2.77933 2.81487 2.83346 3.05091 3.06368 3.07257 3.09795 3.10369 3.12266 3.12421 3.13061 3.14143 3.15800 3.17011 3.17841 3.20558 3.22422 3.28435 3.30525 3.31851 3.32103 3.33618 3.35242 3.38211 3.66100 3.67532 3.68636 3.69515 3.73135 3.74170 3.76798 3.87136 3.90453 3.90855 3.91614 3.92187 3.92799 3.95393 4.96260 4.97321 4.99339 5.00434 5.02125 5.04000 5.07504 5.34063 5.38097 5.39416 5.40042 5.41505 5.45414 5.49463 5.60866 5.63592 5.63875 5.66065 5.67139 5.69914 5.72750 49.86882 49.87488 49.88907 49.91634 49.92455 49.93117 49.96138 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 -0.677310 0.358764 0.347052 0.297420 -0.644395 0.327628 -0.744206 0.308754 0.347107 0.402636 -0.705966 0.369824 -0.611885 0.377877 0.283853 -0.684127 0.343682 0.310170 -0.689915 0.408637 0.274402 -0.00000 5.44552052e-01 4.01076210e-01 -4.20988745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3841 1.0194 -1.0700 2.0248 -28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547 14.4213 -2.2917 -12.1297 -7.3296 0.2682 5.5547 2.9422 25.0212 -16.8324 -5.8272 -1.6603 17.6011 14.3635 -14.8896 -9.8173 9.3974 -559.4649 -449.6405 -446.8539 -0.2873 27.2257 -65.5785 34.5497 -4.9746 29.4178 -185.2608 -200.8821 -145.5687 7.8300 -2.5428 -25.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233524 9.32E-9 8.282E-6 1.3200433,3.229134,-4.5491773,-6.6259926,-8.856553,2.7586541 C01[X(H14O7)] 0.5181247 -0.3966072 0.4570341 0.000014104 0.000005219 0.000011727 -0.000012483 -0.000006161 -0.000008709 0.000010184 0.000009211 0.000004786 -0.000002323 0.000006586 0.000007435 -0.000013432 -0.000006323 0.000013054 0.000006006 0.000003377 -0.000010582 -0.000002439 0.000002019 -0.000009828 0.000006728 -0.000003270 -0.000002108 0.000005476 0.000003182 -0.000001771 -0.000003670 0.000006252 0.000000728 -0.000009922 -0.000024279 0.000003130 0.000007307 0.000002138 -0.000011017 -0.000003675 -0.000004494 0.000007803 -0.000003109 0.000000868 0.000001666 0.000004813 0.000005682 -0.000003388 -0.000005195 -0.000008017 0.000010780 0.000002281 0.000015305 -0.000012833 0.000003212 0.000005091 0.000000154 0.000008724 -0.000011840 0.000016407 -0.000009843 0.000006888 -0.000011402 -0.000002748 -0.000007434 -0.000006030 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF18 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; Optimization 7H2O-solo/ CONF18 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/CONF18/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 3 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 16 19 12 17 13 14 15 17 18 20 21 0.9719 0.9813 1.6837 1.8353 0.9617 0.971 0.9715 0.9615 0.993 1.8254 1.935 1.6894 0.9918 1.8932 1.7215 0.9785 0.9671 0.9768 0.9615 0.9949 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 16 20 21 21 103.8715 109.89 102.3964 162.3768 101.7242 104.4822 105.4767 107.1686 121.2144 107.8434 107.2944 129.7299 87.9654 112.713 98.6016 105.1742 103.57 123.2418 107.1874 148.6156 102.1775 125.4744 106.6441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 7 11 7 1 5 7 11 7 1 9 10 12 14 20 9 10 12 14 20 16 19 13 13 19 16 19 13 13 19 2 3 3 1 6 2 3 3 1 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 162.32 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.5907 170.4095 169.9018 167.8865 174.7462 186.8128 161.0951 187.3496 176.9299 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 2 20 2 2 3 3 1 1 3 3 6 6 8 8 10 10 8 8 14 14 4 4 17 17 4 12 9 18 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 3 3 19 19 19 19 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 17 17 17 17 5 5 10 21 10 21 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 16 16 11 11 60.9548 -53.4436 -77.8521 151.0721 30.035 -101.0408 34.5062 -75.0711 5.2235 -113.9192 -97.6552 143.2021 -161.3695 96.0093 -34.8353 -137.4565 -163.9952 -45.4258 62.5335 -178.897 131.476 -121.3882 -101.1279 6.0079 135.0055 24.073 59.2822 -169.0404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00098 0.00152 0.00213 0.00268 0.00352 0.00466 0.00567 0.00603 0.00775 0.00839 0.00972 0.01014 0.01103 0.01222 0.01294 0.01462 0.01571 0.01714 0.01807 0.01919 0.01959 0.02097 0.02188 0.02264 0.02462 0.02782 0.03017 0.03175 0.03334 0.03762 0.05066 0.06062 0.06598 0.06923 0.07410 0.07727 0.08353 0.08538 0.11751 0.12259 0.34781 0.41305 0.42572 0.43372 0.46524 0.47464 0.48490 0.48766 0.49170 0.50464 0.51784 0.53457 0.54203 0.54215 0.54337 0.54551 Angle between quadratic step and forces= 72.76 degrees. 1 2 0.00085797 0.00000074 0.00000067 0.00000010 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 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83659 1.85443 3.18169 3.46830 1.81730 1.83500 1.83586 1.81704 1.87656 3.44952 3.65671 3.19256 1.87414 3.57762 3.25314 1.84906 1.82747 1.84593 1.81699 1.88017 1.81601 1.81290 1.91794 1.78715 2.83401 1.77542 1.82356 1.84092 1.87045 2.11559 1.88222 1.87264 2.26421 1.53529 1.96721 1.72092 1.83564 1.80764 2.15098 1.87077 2.59383 1.78333 2.18994 1.86129 2.83302 2.92501 2.97421 2.96535 2.93017 3.04990 3.26050 2.81164 3.26987 3.08801 1.06386 -0.93277 -1.35877 2.63671 0.52421 -1.76350 0.60225 -1.31024 0.09117 -1.98827 -1.70441 2.49935 -2.81643 1.67568 -0.60799 -2.39907 -2.86226 -0.79283 1.09142 -3.12234 2.29469 -2.11862 -1.76501 0.10486 2.35629 0.42015 1.03467 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00008 0.00023 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00025 -0.00004 -0.00049 -0.00001 -0.00103 0.00008 0.00002 -0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00108 -0.00016 0.00020 -0.00052 -0.00027 -0.00004 0.00006 -0.00083 0.00049 -0.00008 0.00058 0.00028 -0.00012 -0.00045 -0.00001 -0.00013 0.00017 -0.00004 0.00001 -0.00013 -0.00096 -0.00020 0.00014 -0.00014 -0.00001 0.00039 -0.00030 -0.00017 -0.00021 -0.00011 0.00002 0.00031 0.00064 -0.00045 0.00076 0.00226 0.00092 0.00242 -0.00043 -0.00011 -0.00065 -0.00066 -0.00004 -0.00005 -0.00031 0.00016 -0.00044 0.00003 -0.00158 -0.00271 -0.00100 -0.00213 -0.00013 -0.00038 0.00062 0.00037 -0.00055 -0.00085 0.00105 0.00115 -0.00003 -0.00001 -0.00008 0.00023 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00025 -0.00004 -0.00049 -0.00001 -0.00103 0.00008 0.00002 -0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00108 -0.00016 0.00020 -0.00052 -0.00027 -0.00004 0.00006 -0.00083 0.00049 -0.00008 0.00058 0.00028 -0.00012 -0.00045 -0.00001 -0.00013 0.00017 -0.00004 0.00001 -0.00013 -0.00096 -0.00020 0.00014 -0.00014 -0.00001 0.00039 -0.00030 -0.00017 -0.00021 -0.00011 0.00002 0.00031 0.00064 -0.00045 0.00076 0.00226 0.00092 0.00242 -0.00043 -0.00011 -0.00065 -0.00066 -0.00004 -0.00005 -0.00031 0.00016 -0.00044 0.00003 -0.00158 -0.00271 -0.00100 -0.00213 -0.00013 -0.00038 0.00062 0.00037 -0.00055 -0.00085 0.00105 0.00115 1.83656 1.85442 3.18161 3.46853 1.81731 1.83499 1.83586 1.81703 1.87661 3.44927 3.65667 3.19207 1.87413 3.57659 3.25323 1.84908 1.82747 1.84598 1.81698 1.88018 1.81602 1.81287 1.91902 1.78699 2.83421 1.77490 1.82329 1.84087 1.87051 2.11476 1.88271 1.87256 2.26479 1.53556 1.96709 1.72048 1.83562 1.80751 2.15115 1.87074 2.59385 1.78321 2.18898 1.86109 2.83316 2.92487 2.97420 2.96573 2.92987 3.04973 3.26029 2.81153 3.26989 3.08832 1.06451 -0.93322 -1.35801 2.63896 0.52513 -1.76108 0.60182 -1.31035 0.09052 -1.98893 -1.70444 2.49929 -2.81674 1.67584 -0.60843 -2.39904 -2.86384 -0.79554 1.09042 -3.12447 2.29456 -2.11901 -1.76439 0.10523 2.35574 0.41930 1.03572 -2.94916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.004631 0.000858 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.632085e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.6896480714 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) -0.0186829154 0.000000 0.971883 0.000000 0.981320 1.537806 0.000000 3.559632 2.594675 3.928689 0.000000 2.786495 3.077738 1.835347 4.822338 0.000000 3.055370 3.342155 2.244037 4.959003 0.971041 0.000000 3.748287 3.936626 3.371373 5.148330 2.899437 1.977029 0.000000 4.649161 4.881793 4.266938 6.027109 3.649811 2.684345 0.961537 0.000000 3.148112 3.148626 2.281248 4.400870 0.971493 1.546022 3.277215 4.052808 0.000000 3.260361 3.563210 3.091365 5.033615 3.150529 2.367676 0.993034 1.573015 3.668365 0.000000 2.878965 1.947423 3.088922 0.961676 3.864066 4.019544 4.377484 5.288567 3.449668 4.320308 0.000000 3.163626 2.374272 3.261747 1.573356 3.741577 3.666330 3.686780 4.540257 3.342758 3.736569 0.991750 0.000000 4.111326 3.611959 3.923379 3.232357 3.693986 3.258848 2.789029 3.432717 3.308741 3.225963 2.672409 1.721489 0.000000 3.868889 3.591491 3.618160 3.845024 3.294236 2.656794 1.825408 2.464934 3.147956 2.330044 3.181507 2.285108 0.978478 0.000000 4.345093 3.858868 3.974377 3.520698 3.399061 3.091347 3.117880 3.752607 2.816473 3.712590 2.865095 2.096831 0.967056 1.545310 0.000000 4.049238 3.561225 3.502791 3.536291 2.873160 3.231519 4.378552 5.165224 1.935046 4.830215 2.774140 2.750763 2.940120 3.360976 2.204054 0.000000 3.569937 2.910879 3.238924 2.614649 3.158586 3.530753 4.510173 5.378031 2.363386 4.788271 1.893193 2.105809 2.850673 3.372782 2.377222 0.976823 0.000000 4.784525 4.289748 4.225937 4.089494 3.547713 4.022228 5.295097 6.052469 2.590121 5.768725 3.445592 3.560498 3.809047 4.286421 3.013450 0.961509 1.560052 0.000000 2.663815 3.119711 2.969528 4.910343 3.890507 3.433851 2.663680 3.204176 4.486587 1.689433 4.352363 4.042852 4.191900 3.516928 4.795029 5.597908 5.295324 6.515662 0.000000 1.683676 2.211952 2.123001 4.292595 3.388908 3.164992 2.958968 3.697664 3.943311 2.133832 3.697535 3.581016 4.063585 3.534454 4.564939 5.012596 4.632910 5.886020 0.994945 0.000000 3.149565 3.770644 3.474975 5.739767 4.437969 4.028722 3.356621 3.748583 5.148978 2.379511 5.200483 4.965693 5.140972 4.431886 5.716760 6.412715 6.124250 7.306989 0.960988 1.568801 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:-.7936,-1.8755,.596;-.0558,-1.9274,-.0345;-.5014,-1.1999,1.245;1.7094,-1.8593,-1.9349;.0444,.3832,1.9962;-.4475,1.0324,1.4676;-1.4524,1.7529,-.0749;-1.9649,2.5646,-.131;.9719,.4751,1.7222;-2.0756,1.0001,-.2512;1.4262,-1.3601,-1.1633;1.1332,-.4674,-1.4809;.8908,1.2368,-1.4967;.0348,1.5004,-1.1028;1.5578,1.4838,-.8414;2.6096,.316,.7038;2.4611,-.4772,.1534;3.4759,.2217,1.1102;-2.792,-.5073,-.5133;-2.1168,-1.1299,-.1308;-3.6467,-.7853,-.1731; 1.4557705 0.9530124 0.8907272 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= 3.99D-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 -535.323352382825 -535.323352383 1 5.336072834274e+02 -2.055755024465e+03 5.921534234991e+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. 6371 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067986. 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= 3.10D+01 1.10D+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= 1.77D+00 2.01D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.47D-02 1.80D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.07D-05 9.77D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.95D-08 2.20D-05. 39 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.12D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.97D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 357 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.286 -0.820 61.543 0.969 1.436 56.727 75.673 -1.390 72.605 1.035 2.114 67.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1704.400S Mon Apr 24 11:25:38 2023 -19.14946 -19.14392 -19.14088 -19.12637 -19.12234 -19.10879 -19.10489 -1.04351 -1.03292 -1.02912 -1.01418 -1.00858 -1.00128 -0.98708 -0.57500 -0.56028 -0.54834 -0.53685 -0.53189 -0.52322 -0.51426 -0.44402 -0.43438 -0.42111 -0.39867 -0.39087 -0.38494 -0.36461 -0.34605 -0.33900 -0.33865 -0.32449 -0.32084 -0.30955 -0.29889 -0.00648 0.01973 0.03430 0.04920 0.07324 0.07798 0.10066 0.11018 0.11690 0.12308 0.13714 0.13865 0.14200 0.15951 0.16704 0.17018 0.18240 0.19072 0.19610 0.20483 0.20720 0.21374 0.21636 0.23408 0.24117 0.25206 0.25418 0.25751 0.25895 0.26382 0.27487 0.28273 0.28814 0.29396 0.29944 0.30755 0.35066 0.39566 0.42339 0.42981 0.45190 0.46314 0.49611 0.50639 0.51287 0.52866 0.53498 0.53812 0.56354 0.57258 0.59292 0.60543 0.61924 0.62861 0.64890 0.65916 0.88402 0.92060 0.93743 0.94419 0.95996 0.97113 0.98602 0.99489 1.00160 1.01389 1.03482 1.04156 1.04744 1.05543 1.06562 1.06845 1.07399 1.08076 1.08828 1.10876 1.13556 1.20504 1.23182 1.24888 1.25711 1.28698 1.29861 1.31080 1.32850 1.33377 1.33898 1.38601 1.38945 1.40354 1.42441 1.43077 1.44017 1.46032 1.46504 1.50276 1.52613 1.55602 1.56736 1.59277 1.59949 1.62240 1.64279 1.67608 1.72170 1.72371 1.73310 1.75573 1.76828 1.78935 1.83581 1.84641 2.00481 2.01582 2.02556 2.03286 2.06267 2.17225 2.19969 2.24319 2.26081 2.29624 2.31444 2.34503 2.35597 2.41796 2.45708 2.47663 2.48906 2.49808 2.59752 2.62266 2.65490 2.66193 2.67933 2.72625 2.74055 2.77933 2.81487 2.83346 3.05091 3.06368 3.07257 3.09795 3.10369 3.12266 3.12421 3.13061 3.14143 3.15800 3.17011 3.17841 3.20558 3.22422 3.28435 3.30525 3.31851 3.32103 3.33618 3.35242 3.38211 3.66100 3.67532 3.68636 3.69515 3.73135 3.74170 3.76798 3.87136 3.90453 3.90855 3.91614 3.92187 3.92799 3.95393 4.96260 4.97321 4.99339 5.00434 5.02125 5.04000 5.07504 5.34063 5.38097 5.39416 5.40042 5.41505 5.45414 5.49463 5.60866 5.63592 5.63875 5.66065 5.67139 5.69914 5.72750 49.86882 49.87488 49.88907 49.91634 49.92455 49.93117 49.96138 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 -0.677310 0.358764 0.347052 0.297420 -0.644395 0.327628 -0.744207 0.308754 0.347107 0.402636 -0.705966 0.369824 -0.611885 0.377877 0.283853 -0.684127 0.343682 0.310170 -0.689915 0.408637 0.274401 -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 0.028506 0.030341 -0.032817 -0.038722 0.049844 -0.030276 -0.006877 0.00000 5.44551808e-01 4.01076017e-01 -4.20989039e-01 6.62864354e+01 -8.20052808e-01 6.15425880e+01 9.68605866e-01 1.43571156e+00 5.67265081e+01 -4.2647 -0.0008 0.0005 0.0010 2.7685 4.9698 52.8746 63.0626 79.5227 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 52.8737 63.0624 79.5225 84.8311 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0.109828 0.252889 19 0.126662e+01 0.102645 0.236350 20 0.115072e+01 0.060971 0.140391 21 0.113328e+01 0.054337 0.125116 22 0.112283e+01 0.050314 0.115852 23 0.110438e+01 0.043118 0.099284 24 0.108638e+01 0.035982 0.082853 25 0.108251e+01 0.034432 0.079282 26 0.107734e+01 0.032351 0.074491 27 0.105665e+01 0.023929 0.055099 28 0.105431e+01 0.022967 0.052883 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.780728e+06 5.892500 13.567982 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3841 1.0194 -1.0700 2.0248 -28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547 14.4213 -2.2917 -12.1297 -7.3296 0.2682 5.5547 2.9422 25.0212 -16.8324 -5.8272 -1.6603 17.6011 14.3635 -14.8896 -9.8173 9.3974 -559.4649 -449.6405 -446.8538 -0.2873 27.2257 -65.5785 34.5497 -4.9746 29.4178 -185.2608 -200.8821 -145.5687 7.8300 -2.5428 -25.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233524 1.84E-9 8.282E-6 0.1769507 0.1934241 -535.1299283 -535.1289841 -535.188227 1.3200431,3.2291345,-4.5491777,-6.6259915,-8.8565523,2.7586547 C01 [X(H14O7)] 0.5181248 -0.3966068 0.4570341 -0.7600489 -0.0067279 0.0959748 -0.0023605 -0.8262038 -0.0781349 0.1035116 -0.0734313 -0.8392396 0.5246867 -0.1213122 0.0655184 -0.0608347 0.2776322 -0.0360224 0.0595078 -0.0514577 0.3278163 0.3718879 0.2038355 -0.0873293 0.1540669 0.5221932 -0.1398973 -0.07733 -0.1584431 0.4056599 0.2243694 -0.0320771 -0.0071682 -0.0497154 0.3014865 -0.0042227 -0.0699004 -0.0211415 0.2866314 -0.7445809 -0.0639608 0.1044641 -0.0636045 -0.8590611 -0.0148868 0.1309186 0.0103009 -0.6226955 0.2953524 0.0254268 -0.0397467 0.0408719 0.4052146 0.1586439 -0.0208656 0.138363 0.3986858 -0.7410333 0.0322715 -0.0503409 0.0022347 -0.8375574 0.1773514 -0.0419988 0.1233361 -0.7488537 0.2878378 0.029965 0.0455494 0.0557825 0.2507745 -0.0617266 0.0343464 -0.0133509 0.25886 0.515631 -0.1132493 -0.0231171 -0.1144192 0.4039832 0.0234697 -0.0606952 0.041216 0.2282424 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0.3771238 0.5926591 0.2614394 0.0571025 -0.0168688 0.0416875 0.2993764 0.0175657 -0.0592738 0.071998 0.2308288 60.2346966|-2.9403692|64.367601|-3.4226913|0.2281644|59.9532339 0.000014107 0.000005210 0.000011734 -0.000012489 -0.000006159 -0.000008711 0.000010190 0.000009217 0.000004782 -0.000002309 0.000006592 0.000007428 -0.000013427 -0.000006326 0.000013058 0.000006007 0.000003376 -0.000010581 -0.000002420 0.000002000 -0.000009855 0.000006709 -0.000003267 -0.000002069 0.000005468 0.000003187 -0.000001771 -0.000003662 0.000006279 0.000000701 -0.000009927 -0.000024285 0.000003115 0.000007293 0.000002135 -0.000010989 -0.000003680 -0.000004475 0.000007800 -0.000003102 0.000000866 0.000001666 0.000004811 0.000005671 -0.000003391 -0.000005191 -0.000008017 0.000010783 0.000002279 0.000015304 -0.000012834 0.000003212 0.000005093 0.000000153 0.000008733 -0.000011883 0.000016402 -0.000009844 0.000006909 -0.000011384 -0.000002758 -0.000007424 -0.000006036 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; 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/ CONF18 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 35 394.6896480714 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) -0.0186829154 0.000000 0.971883 0.000000 0.981320 1.537806 0.000000 3.559632 2.594675 3.928689 0.000000 2.786495 3.077738 1.835347 4.822338 0.000000 3.055370 3.342155 2.244037 4.959003 0.971041 0.000000 3.748287 3.936626 3.371373 5.148330 2.899437 1.977029 0.000000 4.649161 4.881793 4.266938 6.027109 3.649811 2.684345 0.961537 0.000000 3.148112 3.148626 2.281248 4.400870 0.971493 1.546022 3.277215 4.052808 0.000000 3.260361 3.563210 3.091365 5.033615 3.150529 2.367676 0.993034 1.573015 3.668365 0.000000 2.878965 1.947423 3.088922 0.961676 3.864066 4.019544 4.377484 5.288567 3.449668 4.320308 0.000000 3.163626 2.374272 3.261747 1.573356 3.741577 3.666330 3.686780 4.540257 3.342758 3.736569 0.991750 0.000000 4.111326 3.611959 3.923379 3.232357 3.693986 3.258848 2.789029 3.432717 3.308741 3.225963 2.672409 1.721489 0.000000 3.868889 3.591491 3.618160 3.845024 3.294236 2.656794 1.825408 2.464934 3.147956 2.330044 3.181507 2.285108 0.978478 0.000000 4.345093 3.858868 3.974377 3.520698 3.399061 3.091347 3.117880 3.752607 2.816473 3.712590 2.865095 2.096831 0.967056 1.545310 0.000000 4.049238 3.561225 3.502791 3.536291 2.873160 3.231519 4.378552 5.165224 1.935046 4.830215 2.774140 2.750763 2.940120 3.360976 2.204054 0.000000 3.569937 2.910879 3.238924 2.614649 3.158586 3.530753 4.510173 5.378031 2.363386 4.788271 1.893193 2.105809 2.850673 3.372782 2.377222 0.976823 0.000000 4.784525 4.289748 4.225937 4.089494 3.547713 4.022228 5.295097 6.052469 2.590121 5.768725 3.445592 3.560498 3.809047 4.286421 3.013450 0.961509 1.560052 0.000000 2.663815 3.119711 2.969528 4.910343 3.890507 3.433851 2.663680 3.204176 4.486587 1.689433 4.352363 4.042852 4.191900 3.516928 4.795029 5.597908 5.295324 6.515662 0.000000 1.683676 2.211952 2.123001 4.292595 3.388908 3.164992 2.958968 3.697664 3.943311 2.133832 3.697535 3.581016 4.063585 3.534454 4.564939 5.012596 4.632910 5.886020 0.994945 0.000000 3.149565 3.770644 3.474975 5.739767 4.437969 4.028722 3.356621 3.748583 5.148978 2.379511 5.200483 4.965693 5.140972 4.431886 5.716760 6.412715 6.124250 7.306989 0.960988 1.568801 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:-.7936,-1.8755,.596;-.0558,-1.9274,-.0345;-.5014,-1.1999,1.245;1.7094,-1.8593,-1.9349;.0444,.3832,1.9962;-.4475,1.0324,1.4676;-1.4524,1.7529,-.0749;-1.9649,2.5646,-.131;.9719,.4751,1.7222;-2.0756,1.0001,-.2512;1.4262,-1.3601,-1.1633;1.1332,-.4674,-1.4809;.8908,1.2368,-1.4967;.0348,1.5004,-1.1028;1.5578,1.4838,-.8414;2.6096,.316,.7038;2.4611,-.4772,.1534;3.4759,.2217,1.1102;-2.792,-.5073,-.5133;-2.1168,-1.1299,-.1308;-3.6467,-.7853,-.1731; 1.4557705 0.9530124 0.8907272 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= 3.99D-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 -535.323352382825 -535.323352383 1 5.336072781902e+02 -2.055755022747e+03 5.921534270185e+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. PT35.500S Mon Apr 24 11:25:43 2023 -19.14946 -19.14392 -19.14088 -19.12637 -19.12234 -19.10879 -19.10489 -1.04351 -1.03292 -1.02912 -1.01418 -1.00858 -1.00128 -0.98708 -0.57500 -0.56028 -0.54834 -0.53685 -0.53189 -0.52322 -0.51426 -0.44402 -0.43438 -0.42111 -0.39867 -0.39087 -0.38494 -0.36461 -0.34605 -0.33900 -0.33865 -0.32449 -0.32084 -0.30955 -0.29889 -0.00648 0.01973 0.03430 0.04920 0.07324 0.07798 0.10066 0.11018 0.11690 0.12308 0.13714 0.13865 0.14200 0.15951 0.16704 0.17018 0.18240 0.19072 0.19610 0.20483 0.20720 0.21374 0.21636 0.23408 0.24117 0.25206 0.25418 0.25751 0.25895 0.26382 0.27487 0.28273 0.28814 0.29396 0.29944 0.30755 0.35066 0.39566 0.42339 0.42981 0.45190 0.46314 0.49611 0.50639 0.51287 0.52866 0.53498 0.53812 0.56354 0.57258 0.59292 0.60543 0.61924 0.62861 0.64890 0.65916 0.88402 0.92060 0.93743 0.94419 0.95996 0.97113 0.98602 0.99489 1.00160 1.01389 1.03482 1.04156 1.04744 1.05543 1.06562 1.06845 1.07399 1.08076 1.08828 1.10876 1.13556 1.20504 1.23182 1.24888 1.25711 1.28698 1.29861 1.31080 1.32850 1.33377 1.33898 1.38601 1.38945 1.40354 1.42441 1.43077 1.44017 1.46032 1.46504 1.50276 1.52613 1.55602 1.56736 1.59277 1.59949 1.62240 1.64279 1.67608 1.72170 1.72371 1.73310 1.75573 1.76828 1.78935 1.83581 1.84641 2.00481 2.01582 2.02556 2.03286 2.06267 2.17225 2.19969 2.24319 2.26081 2.29624 2.31444 2.34503 2.35597 2.41796 2.45708 2.47663 2.48906 2.49808 2.59752 2.62266 2.65490 2.66193 2.67933 2.72625 2.74055 2.77933 2.81487 2.83346 3.05091 3.06368 3.07257 3.09795 3.10369 3.12266 3.12421 3.13061 3.14143 3.15800 3.17011 3.17841 3.20558 3.22422 3.28435 3.30525 3.31851 3.32103 3.33618 3.35242 3.38211 3.66100 3.67532 3.68636 3.69515 3.73135 3.74170 3.76798 3.87136 3.90453 3.90855 3.91614 3.92187 3.92799 3.95393 4.96260 4.97321 4.99339 5.00434 5.02125 5.04000 5.07504 5.34063 5.38097 5.39416 5.40042 5.41505 5.45414 5.49463 5.60866 5.63592 5.63875 5.66065 5.67139 5.69914 5.72750 49.86882 49.87488 49.88907 49.91634 49.92455 49.93117 49.96138 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 -0.677310 0.358764 0.347052 0.297420 -0.644395 0.327628 -0.744206 0.308754 0.347107 0.402636 -0.705966 0.369824 -0.611885 0.377877 0.283853 -0.684127 0.343682 0.310170 -0.689915 0.408637 0.274402 -0.00000 1.3841 1.0194 -1.0700 2.0248 -28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547 14.4213 -2.2917 -12.1297 -7.3296 0.2682 5.5547 2.9422 25.0212 -16.8323 -5.8272 -1.6603 17.6011 14.3635 -14.8896 -9.8173 9.3974 -559.4650 -449.6406 -446.8539 -0.2873 27.2257 -65.5785 34.5497 -4.9746 29.4178 -185.2608 -200.8821 -145.5687 7.8300 -2.5428 -25.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233524 RMSD=2.072e-09 Dipole=0.5181248,-0.3966072,0.457034 Quadrupole=1.3200427,3.2291344,-4.5491771,-6.6259914,-8.8565529,2.7586541 PG=C01 [X(H14O7)] 0 -0.3731763055 1.0675718371 -1.801069847 0 0.5462866627 0.7760319753 -1.6821223359 0 -0.9040271018 0.2867352199 -1.5337108934 0 2.9940885261 0.1868591842 -1.054842785 0 -1.6312545995 -1.0793760998 -0.5471120579 0 -1.686962246 -0.6776324571 0.3351683225 0 -1.2688972403 0.5763673623 1.8053213595 0 -1.7483478882 0.7195761036 2.6264008179 0 -0.9215336391 -1.7400250188 -0.4867959663 0 -1.2685042387 1.4381772206 1.3119657329 0 2.0938955684 -0.118722087 -0.9096087824 0 1.9174887977 -0.0637944878 0.0647791606 0 1.3031796403 -0.4854756233 1.6166594634 0 0.4390514068 -0.0678537384 1.8071703378 0 1.1023550197 -1.4157145576 1.4448401064 0 0.8372621861 -2.5448489789 -0.4293630519 0 1.4068620886 -1.8823202994 -0.8661635215 0 1.0396608816 -3.3979545941 -0.824008459 0 -1.0376533876 2.6916831167 0.2030865417 0 -0.7730049728 2.1982577065 -0.6193542356 0 -1.7039125421 3.3314158679 -0.0621296611 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; 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/ CONF18 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 35 394.6896480714 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) -0.0186829154 0.000000 0.971883 0.000000 0.981320 1.537806 0.000000 3.559632 2.594675 3.928689 0.000000 2.786495 3.077738 1.835347 4.822338 0.000000 3.055370 3.342155 2.244037 4.959003 0.971041 0.000000 3.748287 3.936626 3.371373 5.148330 2.899437 1.977029 0.000000 4.649161 4.881793 4.266938 6.027109 3.649811 2.684345 0.961537 0.000000 3.148112 3.148626 2.281248 4.400870 0.971493 1.546022 3.277215 4.052808 0.000000 3.260361 3.563210 3.091365 5.033615 3.150529 2.367676 0.993034 1.573015 3.668365 0.000000 2.878965 1.947423 3.088922 0.961676 3.864066 4.019544 4.377484 5.288567 3.449668 4.320308 0.000000 3.163626 2.374272 3.261747 1.573356 3.741577 3.666330 3.686780 4.540257 3.342758 3.736569 0.991750 0.000000 4.111326 3.611959 3.923379 3.232357 3.693986 3.258848 2.789029 3.432717 3.308741 3.225963 2.672409 1.721489 0.000000 3.868889 3.591491 3.618160 3.845024 3.294236 2.656794 1.825408 2.464934 3.147956 2.330044 3.181507 2.285108 0.978478 0.000000 4.345093 3.858868 3.974377 3.520698 3.399061 3.091347 3.117880 3.752607 2.816473 3.712590 2.865095 2.096831 0.967056 1.545310 0.000000 4.049238 3.561225 3.502791 3.536291 2.873160 3.231519 4.378552 5.165224 1.935046 4.830215 2.774140 2.750763 2.940120 3.360976 2.204054 0.000000 3.569937 2.910879 3.238924 2.614649 3.158586 3.530753 4.510173 5.378031 2.363386 4.788271 1.893193 2.105809 2.850673 3.372782 2.377222 0.976823 0.000000 4.784525 4.289748 4.225937 4.089494 3.547713 4.022228 5.295097 6.052469 2.590121 5.768725 3.445592 3.560498 3.809047 4.286421 3.013450 0.961509 1.560052 0.000000 2.663815 3.119711 2.969528 4.910343 3.890507 3.433851 2.663680 3.204176 4.486587 1.689433 4.352363 4.042852 4.191900 3.516928 4.795029 5.597908 5.295324 6.515662 0.000000 1.683676 2.211952 2.123001 4.292595 3.388908 3.164992 2.958968 3.697664 3.943311 2.133832 3.697535 3.581016 4.063585 3.534454 4.564939 5.012596 4.632910 5.886020 0.994945 0.000000 3.149565 3.770644 3.474975 5.739767 4.437969 4.028722 3.356621 3.748583 5.148978 2.379511 5.200483 4.965693 5.140972 4.431886 5.716760 6.412715 6.124250 7.306989 0.960988 1.568801 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:-.7936,-1.8755,.596;-.0558,-1.9274,-.0345;-.5014,-1.1999,1.245;1.7094,-1.8593,-1.9349;.0444,.3832,1.9962;-.4475,1.0324,1.4676;-1.4524,1.7529,-.0749;-1.9649,2.5646,-.131;.9719,.4751,1.7222;-2.0756,1.0001,-.2512;1.4262,-1.3601,-1.1633;1.1332,-.4674,-1.4809;.8908,1.2368,-1.4967;.0348,1.5004,-1.1028;1.5578,1.4838,-.8414;2.6096,.316,.7038;2.4611,-.4772,.1534;3.4759,.2217,1.1102;-2.792,-.5073,-.5133;-2.1168,-1.1299,-.1308;-3.6467,-.7853,-.1731; 1.4557705 0.9530124 0.8907272 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= 3.99D-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 -535.323352382825 -535.323352383 1 5.336072781902e+02 -2.055755022747e+03 5.921534270185e+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 7.1603 173.16 0.0229 0.000 35 36 0.69667 -535.060216449 2 Singlet-A 7.4372 166.71 0.0362 0.000 34 36 0.68942 3 Singlet-A 7.7405 160.18 0.0059 0.000 32 36 -0.44425 33 36 0.47099 33 37 0.21211 4 Singlet-A 7.7466 160.05 0.0754 0.000 32 36 0.53390 33 36 0.41801 33 37 0.12363 5 Singlet-A 7.9216 156.51 0.0105 0.000 30 36 0.20149 31 36 -0.24773 33 36 0.10798 35 37 0.59806 6 Singlet-A 7.9926 155.12 0.0148 0.000 29 36 0.13980 29 38 -0.10643 30 36 -0.34518 31 36 0.44494 31 37 -0.12686 35 37 0.34118 7 Singlet-A 8.1107 152.87 0.0648 0.000 29 36 -0.21693 30 36 0.41421 30 37 0.21249 31 36 0.40790 31 37 0.11881 34 37 -0.12138 8 Singlet-A 8.1603 151.94 0.0665 0.000 29 36 0.43927 30 36 0.24227 30 37 0.13324 31 38 -0.11389 34 37 0.39728 35 38 -0.13686 9 Singlet-A 8.2400 150.47 0.0399 0.000 29 36 -0.37282 33 36 0.11882 34 37 0.52274 10 Singlet-A 8.3484 148.51 0.0053 0.000 29 36 0.12017 35 38 0.66337 11 Singlet-A 8.4081 147.46 0.0202 0.000 33 36 -0.24455 33 37 0.57941 33 39 0.21176 34 37 0.13839 35 38 0.12368 12 Singlet-A 8.5894 144.34 0.0095 0.000 32 37 0.68587 34 38 -0.10092 13 Singlet-A 8.6223 143.80 0.0079 0.000 28 36 -0.11451 32 37 0.10299 33 39 -0.10855 34 38 0.61801 34 39 0.12485 35 39 0.17041 14 Singlet-A 8.6924 142.63 0.0053 0.000 30 36 0.12027 30 37 -0.17642 31 36 0.11320 33 38 -0.14413 33 39 -0.19114 34 37 -0.10933 34 38 -0.26460 34 39 0.14840 35 39 0.49401 15 Singlet-A 8.7492 141.71 0.0095 0.000 28 36 0.23341 29 36 -0.10761 30 36 -0.18035 30 37 0.32603 31 36 -0.10558 31 37 0.18909 33 38 0.10810 33 39 0.20281 35 39 0.38984 16 Singlet-A 8.8301 140.41 0.0049 0.000 28 36 0.46373 29 37 -0.12847 30 36 0.12816 30 37 -0.30486 31 37 -0.13995 32 38 0.24550 34 39 -0.11390 17 Singlet-A 8.8853 139.54 0.0020 0.000 28 36 -0.25109 30 37 -0.20185 31 37 -0.12428 32 38 -0.11936 33 37 -0.19564 33 38 0.26385 33 39 0.33565 34 39 -0.25369 35 39 0.19105 18 Singlet-A 8.9245 138.93 0.0103 0.000 28 36 -0.20106 30 37 0.11094 31 38 0.16147 32 38 0.58405 19 Singlet-A 8.9925 137.88 0.0022 0.000 29 37 0.14114 29 38 0.20039 30 36 -0.12081 30 37 -0.25814 31 36 0.13795 31 37 0.50136 32 38 0.17147 20 Singlet-A 9.0280 137.33 0.0171 0.000 33 38 0.25933 33 39 0.21818 34 39 0.58381 PT1659.200S Mon Apr 24 11:29:13 2023 -19.14946 -19.14392 -19.14088 -19.12637 -19.12234 -19.10879 -19.10489 -1.04351 -1.03292 -1.02912 -1.01418 -1.00858 -1.00128 -0.98708 -0.57500 -0.56028 -0.54834 -0.53685 -0.53189 -0.52322 -0.51426 -0.44402 -0.43438 -0.42111 -0.39867 -0.39087 -0.38494 -0.36461 -0.34605 -0.33900 -0.33865 -0.32449 -0.32084 -0.30955 -0.29889 -0.00648 0.01973 0.03430 0.04920 0.07324 0.07798 0.10066 0.11018 0.11690 0.12308 0.13714 0.13865 0.14200 0.15951 0.16704 0.17018 0.18240 0.19072 0.19610 0.20483 0.20720 0.21374 0.21636 0.23408 0.24117 0.25206 0.25418 0.25751 0.25895 0.26382 0.27487 0.28273 0.28814 0.29396 0.29944 0.30755 0.35066 0.39566 0.42339 0.42981 0.45190 0.46314 0.49611 0.50639 0.51287 0.52866 0.53498 0.53812 0.56354 0.57258 0.59292 0.60543 0.61924 0.62861 0.64890 0.65916 0.88402 0.92060 0.93743 0.94419 0.95996 0.97113 0.98602 0.99489 1.00160 1.01389 1.03482 1.04156 1.04744 1.05543 1.06562 1.06845 1.07399 1.08076 1.08828 1.10876 1.13556 1.20504 1.23182 1.24888 1.25711 1.28698 1.29861 1.31080 1.32850 1.33377 1.33898 1.38601 1.38945 1.40354 1.42441 1.43077 1.44017 1.46032 1.46504 1.50276 1.52613 1.55602 1.56736 1.59277 1.59949 1.62240 1.64279 1.67608 1.72170 1.72371 1.73310 1.75573 1.76828 1.78935 1.83581 1.84641 2.00481 2.01582 2.02556 2.03286 2.06267 2.17225 2.19969 2.24319 2.26081 2.29624 2.31444 2.34503 2.35597 2.41796 2.45708 2.47663 2.48906 2.49808 2.59752 2.62266 2.65490 2.66193 2.67933 2.72625 2.74055 2.77933 2.81487 2.83346 3.05091 3.06368 3.07257 3.09795 3.10369 3.12266 3.12421 3.13061 3.14143 3.15800 3.17011 3.17841 3.20558 3.22422 3.28435 3.30525 3.31851 3.32103 3.33618 3.35242 3.38211 3.66100 3.67532 3.68636 3.69515 3.73135 3.74170 3.76798 3.87136 3.90453 3.90855 3.91614 3.92187 3.92799 3.95393 4.96260 4.97321 4.99339 5.00434 5.02125 5.04000 5.07504 5.34063 5.38097 5.39416 5.40042 5.41505 5.45414 5.49463 5.60866 5.63592 5.63875 5.66065 5.67139 5.69914 5.72750 49.86882 49.87488 49.88907 49.91634 49.92455 49.93117 49.96138 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 -0.677310 0.358764 0.347052 0.297420 -0.644395 0.327628 -0.744206 0.308754 0.347107 0.402636 -0.705966 0.369824 -0.611885 0.377877 0.283853 -0.684127 0.343682 0.310170 -0.689915 0.408637 0.274402 -0.00000 1.3841 1.0194 -1.0700 2.0248 -28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547 14.4213 -2.2917 -12.1297 -7.3296 0.2682 5.5547 2.9422 25.0212 -16.8323 -5.8272 -1.6603 17.6011 14.3635 -14.8896 -9.8173 9.3974 -559.4650 -449.6406 -446.8539 -0.2873 27.2257 -65.5785 34.5497 -4.9746 29.4178 -185.2608 -200.8821 -145.5687 7.8300 -2.5428 -25.4056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233524 RMSD=2.072e-09 PG=C01 [X(H14O7)] 0 -0.3731763055 1.0675718371 -1.801069847 0 0.5462866627 0.7760319753 -1.6821223359 0 -0.9040271018 0.2867352199 -1.5337108934 0 2.9940885261 0.1868591842 -1.054842785 0 -1.6312545995 -1.0793760998 -0.5471120579 0 -1.686962246 -0.6776324571 0.3351683225 0 -1.2688972403 0.5763673623 1.8053213595 0 -1.7483478882 0.7195761036 2.6264008179 0 -0.9215336391 -1.7400250188 -0.4867959663 0 -1.2685042387 1.4381772206 1.3119657329 0 2.0938955684 -0.118722087 -0.9096087824 0 1.9174887977 -0.0637944878 0.0647791606 0 1.3031796403 -0.4854756233 1.6166594634 0 0.4390514068 -0.0678537384 1.8071703378 0 1.1023550197 -1.4157145576 1.4448401064 0 0.8372621861 -2.5448489789 -0.4293630519 0 1.4068620886 -1.8823202994 -0.8661635215 0 1.0396608816 -3.3979545941 -0.824008459 0 -1.0376533876 2.6916831167 0.2030865417 0 -0.7730049728 2.1982577065 -0.6193542356 0 -1.7039125421 3.3314158679 -0.0621296611 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:-.3732,1.0676,-1.8011;.5463,.776,-1.6821;-.904,.2867,-1.5337;2.9941,.1869,-1.0548;-1.6313,-1.0794,-.5471;-1.687,-.6776,.3352;-1.2689,.5764,1.8053;-1.7483,.7196,2.6264;-.9215,-1.74,-.4868;-1.2685,1.4382,1.312;2.0939,-.1187,-.9096;1.9175,-.0638,.0648;1.3032,-.4855,1.6167;.4391,-.0679,1.8072;1.1024,-1.4157,1.4448;.8373,-2.5448,-.4294;1.4069,-1.8823,-.8662;1.0397,-3.398,-.824;-1.0377,2.6917,.2031;-.773,2.1983,-.6194;-1.7039,3.3314,-.0621; 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/ CONF18 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 35 394.6896480714 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) -0.0186829154 0.000000 0.971883 0.000000 0.981320 1.537806 0.000000 3.559632 2.594675 3.928689 0.000000 2.786495 3.077738 1.835347 4.822338 0.000000 3.055370 3.342155 2.244037 4.959003 0.971041 0.000000 3.748287 3.936626 3.371373 5.148330 2.899437 1.977029 0.000000 4.649161 4.881793 4.266938 6.027109 3.649811 2.684345 0.961537 0.000000 3.148112 3.148626 2.281248 4.400870 0.971493 1.546022 3.277215 4.052808 0.000000 3.260361 3.563210 3.091365 5.033615 3.150529 2.367676 0.993034 1.573015 3.668365 0.000000 2.878965 1.947423 3.088922 0.961676 3.864066 4.019544 4.377484 5.288567 3.449668 4.320308 0.000000 3.163626 2.374272 3.261747 1.573356 3.741577 3.666330 3.686780 4.540257 3.342758 3.736569 0.991750 0.000000 4.111326 3.611959 3.923379 3.232357 3.693986 3.258848 2.789029 3.432717 3.308741 3.225963 2.672409 1.721489 0.000000 3.868889 3.591491 3.618160 3.845024 3.294236 2.656794 1.825408 2.464934 3.147956 2.330044 3.181507 2.285108 0.978478 0.000000 4.345093 3.858868 3.974377 3.520698 3.399061 3.091347 3.117880 3.752607 2.816473 3.712590 2.865095 2.096831 0.967056 1.545310 0.000000 4.049238 3.561225 3.502791 3.536291 2.873160 3.231519 4.378552 5.165224 1.935046 4.830215 2.774140 2.750763 2.940120 3.360976 2.204054 0.000000 3.569937 2.910879 3.238924 2.614649 3.158586 3.530753 4.510173 5.378031 2.363386 4.788271 1.893193 2.105809 2.850673 3.372782 2.377222 0.976823 0.000000 4.784525 4.289748 4.225937 4.089494 3.547713 4.022228 5.295097 6.052469 2.590121 5.768725 3.445592 3.560498 3.809047 4.286421 3.013450 0.961509 1.560052 0.000000 2.663815 3.119711 2.969528 4.910343 3.890507 3.433851 2.663680 3.204176 4.486587 1.689433 4.352363 4.042852 4.191900 3.516928 4.795029 5.597908 5.295324 6.515662 0.000000 1.683676 2.211952 2.123001 4.292595 3.388908 3.164992 2.958968 3.697664 3.943311 2.133832 3.697535 3.581016 4.063585 3.534454 4.564939 5.012596 4.632910 5.886020 0.994945 0.000000 3.149565 3.770644 3.474975 5.739767 4.437969 4.028722 3.356621 3.748583 5.148978 2.379511 5.200483 4.965693 5.140972 4.431886 5.716760 6.412715 6.124250 7.306989 0.960988 1.568801 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:-.7936,-1.8755,.596;-.0558,-1.9274,-.0345;-.5014,-1.1999,1.245;1.7094,-1.8593,-1.9349;.0444,.3832,1.9962;-.4475,1.0324,1.4676;-1.4524,1.7529,-.0749;-1.9649,2.5646,-.131;.9719,.4751,1.7222;-2.0756,1.0001,-.2512;1.4262,-1.3601,-1.1633;1.1332,-.4674,-1.4809;.8908,1.2368,-1.4967;.0348,1.5004,-1.1028;1.5578,1.4838,-.8414;2.6096,.316,.7038;2.4611,-.4772,.1534;3.4759,.2217,1.1102;-2.792,-.5073,-.5133;-2.1168,-1.1299,-.1308;-3.6467,-.7853,-.1731; 1.4557705 0.9530124 0.8907272 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= 2.44D-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 -535.328987739057 -535.345282955912 -0.016295216855 -535.345395414827 -0.000112458916 -535.345458790597 -0.000063375770 -535.345471618895 -0.000012828298 -535.345471882880 -0.000000263984 -535.345471924160 -0.000000041281 -535.345471929878 -0.000000005718 -535.345471929917 -0.000000000039 -535.345471930 9 5.335465701977e+02 -2.055837168441e+03 5.922741611571e+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. PT521.799S Mon Apr 24 11:30:19 2023 -19.14745 -19.14207 -19.13907 -19.12563 -19.12147 -19.10844 -19.10451 -1.04055 -1.03032 -1.02626 -1.01199 -1.00627 -0.99923 -0.98516 -0.57188 -0.55760 -0.54526 -0.53464 -0.52957 -0.52129 -0.51260 -0.44303 -0.43339 -0.42014 -0.39798 -0.39073 -0.38512 -0.36473 -0.34503 -0.33790 -0.33741 -0.32410 -0.32041 -0.30943 -0.29916 -0.00646 0.01884 0.03345 0.04824 0.07249 0.07697 0.09997 0.11040 0.11663 0.12279 0.13676 0.13832 0.14093 0.15843 0.16615 0.16838 0.18076 0.18887 0.19318 0.20239 0.20467 0.21097 0.21275 0.23041 0.23776 0.24689 0.25030 0.25570 0.25669 0.26238 0.27086 0.27878 0.28390 0.28745 0.29466 0.30407 0.34226 0.38287 0.40225 0.40718 0.41921 0.43625 0.46645 0.47810 0.48715 0.49798 0.50348 0.50456 0.52302 0.53063 0.54495 0.55745 0.56712 0.57857 0.58673 0.60560 0.60923 0.62460 0.63886 0.65292 0.65940 0.67941 0.69995 0.70744 0.72842 0.74024 0.76091 0.77400 0.77577 0.79237 0.80898 0.81571 0.82108 0.83531 0.84327 0.85101 0.85819 0.86812 0.88703 0.89647 0.91078 0.91808 0.92465 0.93648 0.94161 0.94400 0.96360 0.96607 0.97645 0.98500 0.99674 1.00927 1.02125 1.03755 1.03897 1.05073 1.06107 1.06565 1.07815 1.08925 1.09771 1.10319 1.12105 1.13037 1.14536 1.16255 1.16362 1.17294 1.17949 1.19278 1.20616 1.22494 1.23581 1.25203 1.26553 1.27317 1.29427 1.30147 1.30923 1.32094 1.34499 1.35091 1.37368 1.38576 1.39182 1.40631 1.42603 1.44600 1.45932 1.47541 1.49145 1.50481 1.51927 1.54236 1.54262 1.56873 1.57536 1.61495 1.64377 1.65975 1.68310 1.68917 1.73396 1.74229 1.76022 1.79284 1.81284 1.84393 1.87587 1.92454 1.96060 2.01784 2.04065 2.06392 2.07720 2.12619 2.17463 2.19656 2.22314 2.25504 2.30689 2.66498 2.67787 2.70650 2.72917 2.73209 2.74537 2.75771 2.79899 2.82110 2.85739 2.89792 2.93658 2.98941 2.99929 3.08923 3.12371 3.13179 3.15657 3.17896 3.18730 3.19706 3.24029 3.24719 3.25476 3.27044 3.30783 3.32325 3.33646 3.35580 3.36695 3.38864 3.39586 3.41572 3.42354 3.42646 3.44818 3.44930 3.45783 3.46565 3.48011 3.49258 3.49731 3.51560 3.52233 3.53238 3.54827 3.56505 3.58833 3.61821 3.77172 3.78978 3.80209 3.81714 3.84819 3.90507 3.95163 4.00517 4.00989 4.02693 4.07545 4.09898 4.11561 4.12146 4.14237 4.17625 4.18743 4.21872 4.24505 4.26126 4.26669 4.31456 4.32535 4.34506 4.35521 4.37032 4.40726 4.43348 4.60739 4.62730 4.63149 4.64667 4.65663 4.72557 4.73545 4.82245 4.83429 4.83982 4.84837 4.86078 4.86593 4.89776 5.04000 5.04893 5.06716 5.06881 5.09116 5.10700 5.12277 5.14207 5.15370 5.17137 5.18923 5.20534 5.22603 5.23702 5.25095 5.26456 5.27474 5.28700 5.30344 5.30783 5.31987 5.32982 5.33466 5.35287 5.36733 5.38167 5.39293 5.40716 5.43615 5.44101 5.45926 5.46501 5.48060 5.49271 5.50414 5.53456 5.55081 5.56124 5.58220 5.59870 5.60218 5.60486 5.62185 5.63502 5.64463 5.68476 5.71514 5.73427 5.75348 5.76417 5.77391 5.79133 5.80095 5.83742 5.84184 5.89153 6.90950 6.92677 6.96173 6.97277 6.97970 7.00614 7.01892 7.02276 7.03677 7.06184 7.07084 7.08921 7.10966 7.15647 14.33806 14.34087 14.35788 14.36367 14.37426 14.37750 14.39279 14.40241 14.40669 14.41360 14.42167 14.42949 14.43844 14.44372 14.44716 14.45916 14.47119 14.47914 14.48581 14.49046 14.52297 14.65702 14.66489 14.67457 14.68118 14.69055 14.69989 14.71312 15.03607 15.04256 15.05463 15.05687 15.08454 15.09703 15.10152 49.97662 50.00033 50.01031 50.02869 50.04507 50.06769 50.07606 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 -0.708453 0.340558 0.357505 0.252907 -0.613573 0.298198 -0.688773 0.254667 0.325845 0.442221 -0.684816 0.420075 -0.623484 0.386026 0.251368 -0.604178 0.337493 0.266585 -0.716417 0.476794 0.229452 -0.00000 1.3002 0.9575 -1.0376 1.9194 -28.5937 -44.4800 -53.7303 -6.9788 0.3033 5.2708 13.6743 -2.2120 -11.4623 -6.9788 0.3033 5.2708 2.3348 23.4973 -15.9687 -5.6786 -1.3629 16.8986 13.7405 -14.3097 -9.5634 9.3265 -566.7131 -446.5479 -438.0293 1.2529 28.4809 -64.0754 33.3311 -5.5994 27.2600 -185.2148 -199.6193 -144.7588 7.9436 -3.4156 -24.2325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3454719 RMSD=6.442e-09 Dipole=0.4966024,-0.366726,0.4348821 Quadrupole=1.2430348,3.079144,-4.3221788,-6.2614715,-8.3985809,2.6600605 PG=C01 [X(H14O7)] 0 -0.3731763055 1.0675718371 -1.801069847 0 0.5462866627 0.7760319753 -1.6821223359 0 -0.9040271018 0.2867352199 -1.5337108934 0 2.9940885261 0.1868591842 -1.054842785 0 -1.6312545995 -1.0793760998 -0.5471120579 0 -1.686962246 -0.6776324571 0.3351683225 0 -1.2688972403 0.5763673623 1.8053213595 0 -1.7483478882 0.7195761036 2.6264008179 0 -0.9215336391 -1.7400250188 -0.4867959663 0 -1.2685042387 1.4381772206 1.3119657329 0 2.0938955684 -0.118722087 -0.9096087824 0 1.9174887977 -0.0637944878 0.0647791606 0 1.3031796403 -0.4854756233 1.6166594634 0 0.4390514068 -0.0678537384 1.8071703378 0 1.1023550197 -1.4157145576 1.4448401064 0 0.8372621861 -2.5448489789 -0.4293630519 0 1.4068620886 -1.8823202994 -0.8661635215 0 1.0396608816 -3.3979545941 -0.824008459 0 -1.0376533876 2.6916831167 0.2030865417 0 -0.7730049728 2.1982577065 -0.6193542356 0 -1.7039125421 3.3314158679 -0.0621296611