Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 7H2O-solo/ CONF122 water EM64L-G16RevC.01 25-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 scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:-1.5714,-1.3294,1.4295;-1.0973,-.8478,2.1185;-.9236,-1.4394,.6926;-2.7405,-.2536,.6085;2.7408,-1.4165,-.4105;2.8724,-.5008,-.0711;2.9628,1.1754,.4732;2.0143,1.43,.5559;3.0089,-1.997,.3121;3.3167,1.7358,-.2283;-3.2852,.3612,.0648;-3.9552,-.1964,-.3498;.2965,1.7622,.7635;-.1746,1.5131,-.0609;-.0217,1.1313,1.422;-1.1049,.9343,-1.4847;-1.2416,1.4804,-2.2681;-1.9895,.7956,-1.0735;-.0081,-1.5669,-.811;-.2722,-.7091,-1.1943;.9607,-1.5053,-.662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5075169/Gau-10809.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5075169/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF122 water 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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 20 21 0.9651 0.9873 1.7883 1.765 0.985 0.9854 0.965 1.7999 1.7647 0.9855 0.9651 1.762 0.9653 1.7785 0.9816 0.9659 1.7965 0.9647 0.9852 1.8651 0.9759 0.9821 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 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 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 14 17 17 18 11 3 3 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 20 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 20 18 20 20 16 20 21 21 19 105.4315 110.414 98.8212 105.3037 103.0675 110.4721 102.8282 110.2513 105.2981 105.0887 95.9073 111.8309 108.7274 106.166 104.4063 122.3133 100.347 85.9455 106.9377 133.509 102.2342 162.8426 97.5103 112.2067 105.7496 163.0258 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 7 13 5 1 1 5 7 13 5 3 4 6 8 14 21 3 4 6 8 14 21 19 11 7 13 16 19 19 11 7 13 16 19 13 10 1 19 1 13 13 10 1 19 1 13 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.8343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.115 176.4126 177.0723 174.7659 180.9871 190.2162 175.7751 183.9283 176.4047 179.6098 179.682 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 12 8 8 8 15 15 15 14 17 20 14 17 18 3 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 18 18 16 16 16 16 16 16 18 18 18 20 20 20 20 20 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 16 16 17 18 20 17 18 20 11 11 11 19 19 19 16 16 -158.5782 88.3066 92.3946 -20.7206 -86.5326 23.7105 26.4636 136.7067 -108.8083 140.1962 6.5467 -104.4488 -64.8911 40.6422 47.3575 152.8908 -51.0455 60.0992 64.5379 175.6826 -19.4912 -128.3581 -86.9243 155.4289 53.8194 161.2246 43.5777 -58.0318 -39.8315 -168.4131 48.2226 69.7957 -158.0136 -29.9267 -6.4003 -122.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 376.4745433819 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= 2.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00200 0.00315 0.00380 0.00470 0.00575 0.00745 0.00917 0.00977 0.01501 0.01664 0.01786 0.01905 0.02893 0.03287 0.03508 0.04287 0.04482 0.04889 0.05104 0.05243 0.05453 0.05717 0.05959 0.06140 0.06362 0.06408 0.06737 0.06830 0.07107 0.07488 0.07949 0.08641 0.08926 0.09268 0.09532 0.10001 0.10708 0.12437 0.14834 0.15482 0.17099 0.19249 0.46616 0.48013 0.49088 0.49588 0.50157 0.50607 0.51037 0.51976 0.54343 0.54405 0.54433 0.54448 0.54907 0.55607 -1.00983453e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.82381 1.86559 3.37624 3.33110 1.86123 1.86196 1.82360 3.39225 3.33386 1.86278 1.82382 3.32870 1.82387 3.36124 1.85534 1.82540 3.39944 1.82305 1.86207 3.53267 1.84358 1.85598 1.83788 1.92305 1.72940 1.83801 1.80782 1.93280 1.79337 1.92405 1.83863 1.83481 1.67505 1.95427 1.89902 1.86901 1.82042 2.13803 1.73342 1.51021 1.86533 2.32902 1.78619 2.84623 1.70252 1.96177 1.84382 2.84775 3.14669 3.02238 3.07928 3.09749 3.02478 3.14754 3.31430 3.06491 3.20967 3.08161 3.13075 3.14052 -2.75648 1.54939 1.62536 -0.35195 -1.52001 0.40196 0.44890 2.37086 -1.93419 2.41131 0.08852 -1.84917 -1.11127 0.72774 0.85236 2.69137 -0.87452 1.07286 1.14371 3.09109 -0.35281 -2.25477 -1.54785 2.69818 0.92072 2.77138 0.73423 -1.04323 -0.70747 -2.94544 0.83641 1.22689 -2.73236 -0.49728 -0.11582 -2.13810 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00007 -0.00001 0.00000 -0.00003 0.00009 0.00004 0.00002 -0.00004 0.00002 -0.00000 -0.00002 0.00003 0.00007 -0.00002 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00006 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00008 -0.00001 -0.00000 0.00018 -0.00000 0.00001 -0.00010 0.00000 -0.00001 -0.00003 -0.00010 0.00004 0.00000 0.00005 0.00008 0.00006 -0.00001 -0.00000 0.00001 -0.00005 0.00004 -0.00003 0.00013 0.00004 0.00009 -0.00011 -0.00008 -0.00001 0.00002 0.00005 0.00006 -0.00005 -0.00005 0.00004 0.00001 -0.00005 -0.00003 -0.00007 -0.00005 0.00035 0.00006 -0.00004 0.00004 -0.00003 -0.00012 -0.00015 -0.00001 -0.00006 -0.00009 -0.00001 -0.00004 0.00008 0.00008 -0.00002 -0.00002 -0.00018 -0.00020 -0.00009 -0.00011 -0.00001 -0.00004 0.00006 0.00003 0.00036 0.00044 0.00039 0.00047 0.00009 0.00010 -0.00007 0.00003 -0.00003 -0.00033 -0.00024 -0.00030 -0.00003 -0.00007 -0.00013 -0.00018 -0.00012 -0.00005 0.00014 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00008 -0.00001 -0.00000 0.00018 -0.00000 0.00001 -0.00010 0.00000 -0.00001 -0.00003 -0.00010 0.00004 0.00000 0.00005 0.00008 0.00006 -0.00001 -0.00000 0.00001 -0.00005 0.00004 -0.00003 0.00013 0.00004 0.00009 -0.00011 -0.00008 -0.00001 0.00002 0.00005 0.00006 -0.00005 -0.00005 0.00004 0.00001 -0.00005 -0.00003 -0.00007 -0.00005 0.00035 0.00006 -0.00004 0.00004 -0.00003 -0.00012 -0.00015 -0.00001 -0.00006 -0.00009 -0.00001 -0.00004 0.00008 0.00008 -0.00002 -0.00002 -0.00018 -0.00020 -0.00009 -0.00011 -0.00001 -0.00004 0.00006 0.00003 0.00036 0.00044 0.00039 0.00047 0.00009 0.00010 -0.00007 0.00003 -0.00003 -0.00033 -0.00024 -0.00030 -0.00003 -0.00007 -0.00013 -0.00018 -0.00012 -0.00005 0.00014 0.00020 1.82382 1.86559 3.37616 3.33109 1.86124 1.86195 1.82360 3.39222 3.33388 1.86278 1.82382 3.32872 1.82387 3.36115 1.85533 1.82540 3.39962 1.82304 1.86207 3.53257 1.84359 1.85598 1.83785 1.92296 1.72944 1.83801 1.80787 1.93289 1.79343 1.92404 1.83863 1.83482 1.67500 1.95431 1.89899 1.86914 1.82046 2.13812 1.73332 1.51012 1.86532 2.32904 1.78624 2.84629 1.70247 1.96172 1.84386 2.84776 3.14664 3.02235 3.07921 3.09744 3.02513 3.14760 3.31426 3.06494 3.20963 3.08150 3.13060 3.14051 -2.75654 1.54930 1.62535 -0.35199 -1.51992 0.40203 0.44888 2.37084 -1.93436 2.41111 0.08844 -1.84928 -1.11128 0.72770 0.85242 2.69139 -0.87416 1.07330 1.14410 3.09156 -0.35272 -2.25467 -1.54792 2.69820 0.92068 2.77105 0.73399 -1.04353 -0.70750 -2.94551 0.83628 1.22671 -2.73248 -0.49733 -0.11568 -2.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000025 0.000607 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.250680e-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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 20 21 0.9651 0.9872 1.7866 1.7627 0.9849 0.9853 0.965 1.7951 1.7642 0.9857 0.9651 1.7615 0.9652 1.7787 0.9818 0.966 1.7989 0.9647 0.9854 1.8694 0.9756 0.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A25 A26 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 14 17 17 18 11 3 3 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 20 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 20 18 20 20 16 20 21 21 19 105.3028 110.1828 99.0874 105.3104 103.5804 110.7415 102.7525 110.2399 105.3456 105.1271 95.9731 111.9713 108.8056 107.0863 104.3025 122.5004 99.3178 86.5284 106.8756 133.443 102.3414 163.0771 97.5474 112.4009 105.6432 163.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 5 7 13 5 1 1 5 7 13 3 4 6 8 14 21 3 4 6 8 14 19 11 7 13 16 19 19 11 7 13 16 13 10 1 19 1 13 13 10 1 19 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1698 176.4296 177.4733 173.3073 180.3409 189.8955 175.6063 183.9004 176.5635 179.3789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 12 8 8 8 15 15 15 14 17 20 14 17 18 3 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 18 18 16 16 16 16 16 16 18 18 18 20 20 20 20 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 16 16 17 18 20 17 18 20 11 11 11 19 19 19 16 -157.9347 88.7736 93.1263 -20.1654 -87.09 23.0304 25.7199 135.8403 -110.8208 138.1578 5.072 -105.9494 -63.6713 41.6963 48.8363 154.204 -50.1063 61.4703 65.5298 177.1065 -20.2143 -129.1888 -88.6855 154.5943 52.7532 158.7885 42.0683 -59.7727 -40.535 -168.761 47.9226 70.2953 -156.5527 -28.4922 -6.6359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0171630658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.5714,-1.3293,1.4295;-1.0973,-.8478,2.1185;-.9236,-1.4394,.6926;-2.7405,-.2536,.6085;2.7408,-1.4165,-.4105;2.8724,-.5008,-.0711;2.9628,1.1754,.4732;2.0143,1.43,.5559;3.0089,-1.997,.3121;3.3167,1.7358,-.2283;-3.2852,.3612,.0648;-3.9552,-.1964,-.3498;.2965,1.7622,.7635;-.1746,1.5131,-.0609;-.0217,1.1313,1.422;-1.1049,.9343,-1.4846;-1.2416,1.4804,-2.2681;-1.9895,.7956,-1.0735;-.0081,-1.5669,-.811;-.2722,-.7091,-1.1943;.9607,-1.5053,-.662; 0.000000 0.965112 0.000000 0.987261 1.553445 0.000000 1.788337 2.309462 2.171251 0.000000 4.689161 4.631394 3.826927 5.695213 0.000000 4.762957 4.546744 3.984234 5.659330 0.985413 0.000000 5.267546 4.825363 4.689281 5.881140 2.747409 1.764689 0.000000 4.608140 4.160808 4.109004 5.044399 3.092648 2.203993 0.985497 0.000000 4.761708 4.630805 3.990094 6.015301 0.965004 1.550561 3.176878 3.576815 0.000000 6.003076 5.627203 5.376823 6.430203 3.209673 2.285746 0.965124 1.550665 3.784334 0.000000 2.767208 3.235210 3.035338 0.985008 6.300657 6.219120 6.313990 5.428472 6.725957 6.749794 0.000000 3.183055 3.832066 3.438317 1.548233 6.806487 6.840069 7.100521 6.253066 7.223544 7.525172 0.965281 0.000000 3.672862 3.254297 3.426883 3.648354 4.178144 3.528894 2.745493 1.761953 4.657564 3.178998 3.908829 4.811655 0.000000 3.500306 3.342955 3.137868 3.186437 4.147792 3.652427 3.200370 2.275687 4.753453 3.502349 3.319401 4.159195 0.981648 0.000000 2.907958 2.357682 2.820226 3.157748 4.181007 3.642680 3.132000 2.232709 4.494797 3.772794 3.617320 4.513765 0.965856 1.538927 0.000000 3.719364 4.019768 3.226081 2.909855 4.633511 4.458371 4.520812 3.760258 5.361455 4.666006 2.735405 3.269574 2.775529 1.796544 3.108172 0.000000 4.655658 4.968233 4.170341 3.678023 5.263239 5.067262 5.028389 4.310300 6.067717 5.000401 3.297086 3.722191 3.411117 2.451760 3.902142 0.964709 0.000000 3.309889 3.699469 3.041492 2.119900 5.263912 5.130700 5.202100 4.369021 5.890989 5.454725 1.778521 2.317699 3.087815 2.198661 3.195693 0.985245 1.566901 0.000000 2.742249 3.207019 1.764996 3.347506 2.781948 3.159314 4.242088 3.865239 3.247903 4.722442 3.901769 4.203624 3.695166 3.174380 3.502335 2.812962 3.595898 3.094592 0.000000 2.992755 3.416756 2.125544 3.090304 3.192594 3.345678 4.098412 3.587101 3.833266 4.448691 3.436388 3.813176 3.203660 2.496451 3.208513 1.865080 2.624243 2.286486 0.975932 0.000000 3.288894 3.521160 2.321646 4.108537 1.799941 2.238946 3.533172 3.348099 2.320780 4.030353 4.694643 5.096736 3.626255 3.280419 3.501411 3.300804 4.042773 3.763984 0.982111 1.561188 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:-1.5714,1.3293,-1.4295;-1.0973,.8478,-2.1185;-.9236,1.4394,-.6926;-2.7405,.2536,-.6085;2.7408,1.4165,.4105;2.8724,.5008,.0711;2.9628,-1.1754,-.4732;2.0143,-1.43,-.5559;3.0089,1.997,-.3121;3.3167,-1.7358,.2283;-3.2852,-.3612,-.0648;-3.9552,.1964,.3498;.2965,-1.7622,-.7635;-.1746,-1.5131,.0609;-.0217,-1.1313,-1.422;-1.1049,-.9343,1.4846;-1.2416,-1.4804,2.2681;-1.9895,-.7956,1.0735;-.0081,1.5669,.811;-.2722,.7091,1.1943;.9607,1.5053,.662; 1.5827177 0.7560761 0.6586128 -19.13025 -19.12514 -19.12413 -19.12301 -19.12273 -19.12156 -19.11281 -1.02722 -1.01896 -1.01481 -1.00944 -1.00648 -0.99953 -0.99217 -0.54839 -0.53329 -0.53199 -0.53085 -0.52856 -0.52725 -0.52085 -0.43122 -0.42660 -0.41405 -0.39752 -0.39131 -0.38449 -0.37472 -0.33208 -0.32566 -0.32477 -0.32238 -0.32168 -0.32094 -0.31371 0.00320 0.03835 0.05130 0.06002 0.07338 0.09345 0.10894 0.11340 0.12283 0.13343 0.13641 0.14274 0.14892 0.15752 0.16143 0.17666 0.18056 0.18563 0.18985 0.19612 0.21042 0.21320 0.22176 0.22797 0.23356 0.23608 0.24540 0.24847 0.26697 0.27326 0.27610 0.28491 0.28986 0.29405 0.30202 0.32532 0.35626 0.37543 0.38462 0.40892 0.44046 0.48793 0.49146 0.50697 0.52099 0.52822 0.55647 0.55909 0.56664 0.58002 0.60259 0.61152 0.62267 0.62663 0.64811 0.67517 0.90980 0.92502 0.94162 0.96573 0.96652 0.97952 0.98643 1.00464 1.01673 1.02587 1.03450 1.04654 1.05999 1.06052 1.08161 1.08504 1.09382 1.10024 1.10654 1.11425 1.12643 1.21602 1.22503 1.23764 1.26033 1.27559 1.29678 1.30095 1.30459 1.31548 1.33058 1.35110 1.37087 1.38349 1.40045 1.40514 1.42486 1.43065 1.45564 1.46965 1.48960 1.55176 1.57200 1.59249 1.60641 1.62216 1.63894 1.66356 1.67601 1.68484 1.71966 1.75232 1.75757 1.79727 1.81441 1.85041 2.02028 2.02298 2.03156 2.03816 2.05462 2.08361 2.18539 2.27689 2.28794 2.30630 2.33768 2.37714 2.39880 2.43074 2.53095 2.57383 2.58565 2.58862 2.60213 2.64330 2.69206 2.71328 2.71970 2.73451 2.76120 2.76834 2.81550 2.82576 3.06116 3.06787 3.08350 3.08609 3.09689 3.10258 3.12127 3.12708 3.13091 3.14318 3.15270 3.16723 3.17249 3.20954 3.29194 3.29520 3.31046 3.32481 3.33687 3.34306 3.36519 3.67049 3.68961 3.70283 3.71437 3.72785 3.73627 3.74178 3.88398 3.89374 3.89830 3.91566 3.92240 3.93756 3.94987 4.98324 4.99589 5.00194 5.00577 5.01871 5.02490 5.04541 5.34826 5.37319 5.39774 5.40435 5.41591 5.44308 5.47789 5.64043 5.65226 5.65875 5.66506 5.67030 5.69026 5.74454 49.86881 49.87693 49.88499 49.90686 49.91712 49.92570 49.96100 1-A. -0.8633 -2.1678 0.6815 2.4309 -47.2406 -57.0758 -41.9593 -0.1985 -7.4561 -12.0908 1.5180 -8.3173 6.7993 -0.1985 -7.4561 -12.0908 -26.1471 -7.9288 1.1125 21.1413 7.9437 28.9390 -13.4963 -17.7259 12.0033 -19.3330 -1223.4936 -567.0237 -232.3425 -83.3215 -72.4950 25.8373 -51.7949 -20.6347 -37.4322 -282.2521 -284.5819 -145.6660 -63.9267 -28.3325 25.5321 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; 0.000000 0.965121 0.000000 0.987228 1.552096 0.000000 1.786630 2.305068 2.173435 0.000000 4.675124 4.604473 3.817666 5.680069 0.000000 4.741451 4.510941 3.971715 5.636213 0.985306 0.000000 5.236246 4.778298 4.673605 5.846298 2.746847 1.764204 0.000000 4.582217 4.123549 4.097730 5.008619 3.090927 2.202692 0.985740 0.000000 4.759618 4.617387 3.991224 6.011616 0.965007 1.550546 3.176567 3.583625 0.000000 5.984959 5.591305 5.374354 6.411741 3.209647 2.285162 0.965124 1.551350 3.779351 0.000000 2.765364 3.230348 3.037502 0.984922 6.285410 6.196286 6.279575 5.390360 6.721794 6.732628 0.000000 3.182592 3.828047 3.445023 1.548460 6.807546 6.832535 7.079229 6.225908 7.233608 7.523211 0.965152 0.000000 3.674540 3.257423 3.440505 3.620374 4.184607 3.534131 2.745559 1.761472 4.682164 3.177558 3.868014 4.777306 0.000000 3.519281 3.363464 3.164560 3.181487 4.150475 3.655176 3.202626 2.276336 4.773421 3.506937 3.300376 4.145848 0.981805 0.000000 2.902198 2.358576 2.834600 3.100229 4.214600 3.672792 3.146719 2.244039 4.550703 3.784384 3.543528 4.448362 0.965960 1.538051 0.000000 3.723942 4.026631 3.231959 2.913554 4.624659 4.457123 4.534142 3.769178 5.362672 4.695542 2.736457 3.272546 2.776344 1.798908 3.093347 0.000000 4.657890 4.975644 4.173657 3.679072 5.260437 5.076941 5.061062 4.336334 6.072786 5.052503 3.295678 3.718697 3.419439 2.455943 3.891402 0.964714 0.000000 3.309522 3.699890 3.043300 2.120947 5.251233 5.119430 5.194917 4.356637 5.888479 5.464963 1.778690 2.319449 3.067060 2.186551 3.151486 0.985363 1.566371 0.000000 2.740624 3.199314 1.762743 3.354949 2.777233 3.159106 4.247768 3.870521 3.246696 4.742798 3.911679 4.225546 3.711180 3.197009 3.524429 2.817381 3.598685 3.100197 0.000000 2.990873 3.411442 2.123858 3.095948 3.183920 3.344523 4.108521 3.594782 3.830446 4.475187 3.444256 3.831224 3.215465 2.514656 3.219223 1.869410 2.627848 2.291955 0.975581 0.000000 3.287633 3.511741 2.321937 4.111495 1.795101 2.241393 3.542304 3.357954 2.319615 4.049590 4.698782 5.113843 3.647501 3.303394 3.538458 3.304092 4.047163 3.766320 0.982144 1.559837 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:-1.5494,1.325,-1.4432;-1.0645,.8376,-2.1206;-.9091,1.4475,-.7018;-2.721,.2493,-.6295;2.7443,1.3998,.405;2.8677,.4846,.0616;2.9438,-1.1893,-.4905;1.9929,-1.4416,-.5518;3.0269,1.9812,-.3115;3.3134,-1.7523,.2008;-3.2683,-.3645,-.0875;-3.9541,.1895,.3052;.2735,-1.7833,-.7236;-.1849,-1.5254,.1055;-.0723,-1.1726,-1.3873;-1.1134,-.8978,1.5126;-1.2669,-1.422,2.3078;-1.9899,-.7696,1.081;.0019,1.5895,.8006;-.2685,.7393,1.1953;.9712,1.5193,.6586; 1.5727051 0.7598185 0.6616281 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= 2.88D-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 -3.39657815e-01 -8.52896306e-01 2.68135504e-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 0.000023280 -0.000025796 -0.000131116 0.000090189 0.000016789 0.000045002 -0.000099951 -0.000080062 0.000044962 -0.000045646 0.000074977 0.000000459 -0.000206529 0.000157479 0.000093393 0.000040187 -0.000114374 -0.000054294 0.000155617 0.000011483 0.000024486 -0.000157967 -0.000011524 -0.000055189 0.000058399 0.000015758 -0.000019461 0.000030815 0.000016779 -0.000010081 -0.000028612 -0.000185994 -0.000014753 0.000039655 0.000069029 0.000049755 0.000127349 -0.000123065 0.000226758 -0.000066246 0.000090425 -0.000149614 -0.000163273 0.000078120 -0.000069725 0.000040662 -0.000021650 -0.000213435 -0.000025653 -0.000015719 0.000037009 0.000009985 0.000103260 0.000214863 0.000098186 0.000055035 0.000120405 0.000143501 -0.000116056 0.000081307 -0.000063948 0.000005106 -0.000220731 0.000226758 0.000100364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357959408452 -535.358302549657 -0.000343141205 -535.358304529513 -0.000001979856 -535.358305914291 -0.000001384778 -535.358306042823 -0.000000128532 -535.358306043649 -0.000000000826 -535.358306044937 -0.000000001288 -535.358306044929 0.000000000008 -535.358306045 8 5.335067661234e+02 -2.018803319210e+03 5.733591648070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415452484 LenY= 1415392018 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) PT5278.100S Tue Apr 25 21:31:32 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 -0.718186 0.309642 0.406572 0.413229 -0.746772 0.421474 -0.757188 0.434589 0.315246 0.320274 -0.733585 0.319116 -0.688536 0.404590 0.296186 -0.757065 0.352421 0.400920 -0.792405 0.365430 0.434051 -0.00000 -19.13014 -19.12521 -19.12403 -19.12302 -19.12270 -19.12158 -19.11277 -1.02716 -1.01892 -1.01490 -1.00945 -1.00647 -0.99953 -0.99219 -0.54822 -0.53316 -0.53186 -0.53090 -0.52848 -0.52721 -0.52076 -0.43127 -0.42685 -0.41411 -0.39779 -0.39131 -0.38451 -0.37455 -0.33195 -0.32558 -0.32476 -0.32252 -0.32168 -0.32093 -0.31361 0.00323 0.03844 0.05138 0.05997 0.07350 0.09339 0.10826 0.11374 0.12288 0.13362 0.13640 0.14246 0.14913 0.15739 0.16164 0.17702 0.18042 0.18579 0.19029 0.19624 0.21045 0.21302 0.22230 0.22856 0.23391 0.23473 0.24554 0.24916 0.26772 0.27275 0.27563 0.28450 0.28950 0.29431 0.30306 0.32514 0.35615 0.37328 0.38254 0.41065 0.44216 0.48776 0.49137 0.50741 0.52183 0.52724 0.55651 0.56022 0.56567 0.57995 0.60259 0.61068 0.62109 0.62707 0.64792 0.67283 0.90978 0.92527 0.94110 0.96585 0.96681 0.98024 0.98573 1.00504 1.01659 1.02625 1.03561 1.04517 1.05988 1.06178 1.08057 1.08376 1.09372 1.10111 1.10733 1.11368 1.12631 1.21599 1.22460 1.23731 1.26051 1.27607 1.29569 1.30068 1.30421 1.31610 1.33023 1.35115 1.37132 1.38330 1.40017 1.40423 1.42435 1.43102 1.45471 1.46947 1.48969 1.55081 1.57211 1.59214 1.60615 1.62424 1.63788 1.66203 1.67551 1.68284 1.71826 1.75209 1.75874 1.79654 1.81536 1.85038 2.02001 2.02282 2.03201 2.03846 2.05424 2.08737 2.18624 2.27688 2.28866 2.30675 2.33749 2.37631 2.39834 2.42913 2.53028 2.57179 2.58525 2.58904 2.60228 2.64136 2.68996 2.71364 2.71883 2.73349 2.76148 2.76670 2.81287 2.82452 3.06071 3.06876 3.08403 3.08671 3.09720 3.10301 3.12163 3.12672 3.13104 3.14258 3.15372 3.16666 3.17207 3.20942 3.29233 3.29491 3.31093 3.32510 3.33726 3.34368 3.36616 3.66967 3.68917 3.70292 3.71437 3.72671 3.73670 3.74147 3.88423 3.89344 3.89839 3.91629 3.92152 3.93795 3.95015 4.98238 4.99511 5.00100 5.00524 5.01894 5.02475 5.04523 5.34952 5.37363 5.39831 5.40454 5.41613 5.44159 5.47784 5.64079 5.65260 5.65874 5.66505 5.66920 5.68943 5.74312 49.86927 49.87680 49.88443 49.90759 49.91674 49.92606 49.96049 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 -0.715057 0.308171 0.405468 0.412361 -0.746749 0.421790 -0.758125 0.435276 0.315332 0.320661 -0.733980 0.319349 -0.687330 0.401211 0.297191 -0.755274 0.352002 0.400449 -0.791345 0.364884 0.433716 -0.00000 -3.53096933e-01 -8.47594258e-01 2.84970679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8975 -2.1544 0.7243 2.4437 -46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304 2.2081 -8.7644 6.5562 -0.1888 -7.4587 -11.7304 -25.9975 -7.4298 2.5177 21.7478 7.9935 28.1699 -13.7652 -17.9501 11.4399 -19.0329 -1194.3675 -572.7170 -233.0928 -82.4870 -71.2513 24.2930 -49.7139 -22.5201 -36.4477 -278.6889 -284.8934 -147.0000 -64.1150 -27.5854 26.8599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.358306 3.307E-9 4.283E-5 1.6308561,-6.3117769,4.6809208,0.0416954,5.4952865,-8.8816936 C01 [X(H14O7)] -0.3481832 0.8527651 -0.2754303 0.000045221 -0.000010571 0.000001681 -0.000043864 0.000008278 -0.000024417 -0.000016157 -0.000026324 -0.000045149 0.000031617 -0.000026940 0.000020498 -0.000020714 -0.000005552 -0.000003786 0.000043185 -0.000003815 -0.000014225 -0.000076282 -0.000058715 0.000023212 0.000057733 0.000078443 -0.000012836 0.000022345 0.000005226 -0.000016772 -0.000018587 0.000016133 0.000021554 -0.000008179 0.000021945 -0.000036346 -0.000011517 -0.000016303 0.000002826 -0.000058633 -0.000105357 -0.000011348 0.000055840 -0.000002453 0.000088626 0.000019228 0.000046762 0.000053849 0.000007553 0.000000452 -0.000076927 -0.000020401 -0.000005207 0.000009556 0.000012824 0.000029651 0.000071447 0.000058160 -0.000062978 -0.000041197 -0.000102408 0.000096607 -0.000059276 0.000023037 0.000020719 0.000049028 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 7H2O-solo/ CONF122 water 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; Optimization 7H2O-solo/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/water/CONF122/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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 20 21 0.9651 0.9872 1.7866 1.7627 0.9849 0.9853 0.965 1.7951 1.7642 0.9857 0.9651 1.7615 0.9652 1.7787 0.9818 0.966 1.7989 0.9647 0.9854 1.8694 0.9756 0.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A25 A26 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 14 17 17 18 11 3 3 20 16 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 18 19 19 19 20 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 20 18 20 20 16 20 21 21 19 105.3028 110.1828 99.0874 105.3104 103.5804 110.7415 102.7525 110.2399 105.3456 105.1271 95.9731 111.9713 108.8056 107.0863 104.3025 122.5004 99.3178 86.5284 106.8756 133.443 102.3414 163.0771 97.5474 112.4009 105.6432 163.1641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 7 13 5 1 1 5 7 13 5 3 4 6 8 14 21 3 4 6 8 14 21 19 11 7 13 16 19 19 11 7 13 16 19 13 10 1 19 1 13 13 10 1 19 1 13 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.2921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1698 176.4296 177.4733 173.3073 180.3409 189.8955 175.6063 183.9004 176.5635 179.3789 179.9385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 12 8 8 8 15 15 15 14 17 20 14 17 18 3 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 18 18 16 16 16 16 16 16 18 18 18 20 20 20 20 20 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 16 16 17 18 20 17 18 20 11 11 11 19 19 19 16 16 -157.9347 88.7736 93.1263 -20.1654 -87.09 23.0304 25.7199 135.8403 -110.8208 138.1578 5.072 -105.9494 -63.6713 41.6963 48.8363 154.204 -50.1063 61.4703 65.5298 177.1065 -20.2143 -129.1888 -88.6855 154.5943 52.7532 158.7885 42.0683 -59.7727 -40.535 -168.761 47.9226 70.2953 -156.5527 -28.4922 -6.6359 -122.5041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00007 0.00023 0.00032 0.00066 0.00117 0.00149 0.00193 0.00251 0.00307 0.00408 0.00422 0.00529 0.00633 0.00702 0.00762 0.00808 0.00960 0.01045 0.01125 0.01164 0.01229 0.01300 0.01358 0.01410 0.01436 0.01501 0.01619 0.01745 0.01798 0.01837 0.01973 0.02018 0.02088 0.02138 0.02279 0.04614 0.05110 0.06211 0.06408 0.06637 0.06856 0.08162 0.12889 0.42292 0.42424 0.43853 0.44483 0.45132 0.45802 0.46377 0.47082 0.52645 0.52673 0.52730 0.52738 0.52848 0.53223 Angle between NR and scaled steps= 0.35 degrees. Angle between quadratic step and forces= 81.71 degrees. 1 2 3 0.04488583 0.00125310 0.00000055 0.00096443 0.00019985 0.00019985 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.82381 1.86559 3.37624 3.33110 1.86123 1.86196 1.82360 3.39225 3.33386 1.86278 1.82382 3.32870 1.82387 3.36124 1.85534 1.82540 3.39944 1.82305 1.86207 3.53267 1.84358 1.85598 1.83788 1.92305 1.72940 1.83801 1.80782 1.93280 1.79337 1.92405 1.83863 1.83481 1.67505 1.95427 1.89902 1.86901 1.82042 2.13803 1.73342 1.51021 1.86533 2.32902 1.78619 2.84623 1.70252 1.96177 1.84382 2.84775 3.14669 3.02238 3.07928 3.09749 3.02478 3.14754 3.31430 3.06491 3.20967 3.08161 3.13075 3.14052 -2.75648 1.54939 1.62536 -0.35195 -1.52001 0.40196 0.44890 2.37086 -1.93419 2.41131 0.08852 -1.84917 -1.11127 0.72774 0.85236 2.69137 -0.87452 1.07286 1.14371 3.09109 -0.35281 -2.25477 -1.54785 2.69818 0.92072 2.77138 0.73423 -1.04323 -0.70747 -2.94544 0.83641 1.22689 -2.73236 -0.49728 -0.11582 -2.13810 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00007 -0.00001 0.00000 -0.00003 0.00009 0.00004 0.00002 -0.00004 0.00002 -0.00000 -0.00002 0.00003 0.00007 -0.00002 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00006 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00028 0.00031 -0.00182 0.00018 0.00019 -0.00003 -0.00019 -0.00455 -0.00011 -0.00024 -0.00128 0.00000 -0.00069 -0.00021 -0.00027 0.00244 0.00005 0.00007 -0.01236 0.00076 0.00009 -0.00283 -0.01793 -0.00350 0.00020 0.00173 -0.00503 0.02168 0.00554 0.00209 0.00004 -0.00546 0.00292 0.01155 -0.00089 0.00329 -0.00209 -0.00885 0.02274 -0.00047 -0.01307 0.00297 -0.00179 -0.00756 -0.02243 0.00101 0.00122 -0.00862 -0.00154 0.00321 0.00006 0.01941 0.00247 -0.01177 -0.00098 0.00127 -0.01387 -0.00967 0.00715 -0.02236 -0.02366 -0.01277 -0.01406 0.03199 0.02216 0.01029 0.00047 -0.04979 -0.06468 -0.05377 -0.06866 0.03630 0.01993 0.03469 0.01832 0.09049 0.09784 0.11080 0.11815 -0.00549 -0.00374 -0.05873 -0.04768 -0.05459 -0.06826 -0.05721 -0.06412 -0.00995 -0.00280 0.01217 -0.01025 0.00413 -0.00592 0.00020 0.02689 0.00001 0.00029 0.00032 -0.00180 0.00018 0.00025 -0.00003 -0.00007 -0.00450 -0.00021 -0.00024 -0.00139 0.00000 -0.00072 -0.00024 -0.00027 0.00239 0.00005 0.00004 -0.01236 0.00074 0.00021 -0.00296 -0.01800 -0.00350 0.00036 0.00166 -0.00514 0.02097 0.00551 0.00198 0.00008 -0.00554 0.00291 0.01071 -0.00100 0.00359 -0.00192 -0.00887 0.02243 -0.00061 -0.01300 0.00314 -0.00187 -0.00758 -0.02250 0.00074 0.00114 -0.00866 -0.00160 0.00300 -0.00070 0.01939 0.00233 -0.01184 -0.00098 0.00159 -0.01346 -0.00890 0.00734 -0.02232 -0.02359 -0.01279 -0.01406 0.03192 0.02219 0.01029 0.00056 -0.04997 -0.06467 -0.05406 -0.06877 0.03627 0.01974 0.03467 0.01814 0.09058 0.09762 0.11095 0.11800 -0.00547 -0.00371 -0.05870 -0.04786 -0.05476 -0.06822 -0.05737 -0.06427 -0.00977 -0.00280 0.01202 -0.01017 0.00397 -0.00587 0.00023 0.02700 1.82382 1.86588 3.37656 3.32930 1.86141 1.86221 1.82357 3.39218 3.32936 1.86256 1.82358 3.32731 1.82388 3.36051 1.85510 1.82513 3.40183 1.82310 1.86211 3.52032 1.84432 1.85619 1.83492 1.90506 1.72590 1.83838 1.80948 1.92766 1.81434 1.92956 1.84061 1.83489 1.66950 1.95718 1.90972 1.86801 1.82402 2.13611 1.72455 1.53264 1.86472 2.31602 1.78933 2.84436 1.69495 1.93926 1.84456 2.84889 3.13803 3.02078 3.08228 3.09680 3.04417 3.14987 3.30246 3.06393 3.21126 3.06816 3.12185 3.14786 -2.77880 1.52581 1.61257 -0.36601 -1.48809 0.42415 0.45918 2.37142 -1.98416 2.34663 0.03446 -1.91793 -1.07500 0.74748 0.88703 2.70951 -0.78394 1.17048 1.25466 -3.07410 -0.35828 -2.25848 -1.60655 2.65032 0.86596 2.70317 0.67686 -1.10750 -0.71724 -2.94823 0.84843 1.21671 -2.72839 -0.50315 -0.11559 -2.11110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000025 0.194556 0.045045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179082e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 376.5875868327 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) -0.0171568979 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965121 0.000000 0.987228 1.552096 0.000000 1.786630 2.305068 2.173435 0.000000 4.675124 4.604473 3.817666 5.680069 0.000000 4.741451 4.510941 3.971715 5.636213 0.985306 0.000000 5.236246 4.778298 4.673605 5.846298 2.746847 1.764204 0.000000 4.582217 4.123549 4.097730 5.008619 3.090927 2.202692 0.985740 0.000000 4.759618 4.617387 3.991224 6.011616 0.965007 1.550546 3.176567 3.583625 0.000000 5.984959 5.591305 5.374354 6.411741 3.209647 2.285162 0.965124 1.551350 3.779351 0.000000 2.765364 3.230348 3.037502 0.984922 6.285410 6.196286 6.279575 5.390360 6.721794 6.732628 0.000000 3.182592 3.828047 3.445023 1.548460 6.807546 6.832535 7.079229 6.225908 7.233608 7.523211 0.965152 0.000000 3.674540 3.257423 3.440505 3.620374 4.184607 3.534131 2.745559 1.761472 4.682164 3.177558 3.868014 4.777306 0.000000 3.519281 3.363464 3.164560 3.181487 4.150475 3.655176 3.202626 2.276336 4.773421 3.506937 3.300376 4.145848 0.981805 0.000000 2.902198 2.358576 2.834600 3.100229 4.214600 3.672792 3.146719 2.244039 4.550703 3.784384 3.543528 4.448362 0.965960 1.538051 0.000000 3.723942 4.026631 3.231959 2.913554 4.624659 4.457123 4.534142 3.769178 5.362672 4.695542 2.736457 3.272546 2.776344 1.798908 3.093347 0.000000 4.657890 4.975644 4.173657 3.679072 5.260437 5.076941 5.061062 4.336334 6.072786 5.052503 3.295678 3.718697 3.419439 2.455943 3.891402 0.964714 0.000000 3.309522 3.699890 3.043300 2.120947 5.251233 5.119430 5.194917 4.356637 5.888479 5.464963 1.778690 2.319449 3.067060 2.186551 3.151486 0.985363 1.566371 0.000000 2.740624 3.199314 1.762743 3.354949 2.777233 3.159106 4.247768 3.870521 3.246696 4.742798 3.911679 4.225546 3.711180 3.197009 3.524429 2.817381 3.598685 3.100197 0.000000 2.990873 3.411442 2.123858 3.095948 3.183920 3.344523 4.108521 3.594782 3.830446 4.475187 3.444256 3.831224 3.215465 2.514656 3.219223 1.869410 2.627848 2.291955 0.975581 0.000000 3.287633 3.511741 2.321937 4.111495 1.795101 2.241393 3.542304 3.357954 2.319615 4.049590 4.698782 5.113843 3.647501 3.303394 3.538458 3.304092 4.047163 3.766320 0.982144 1.559837 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:-1.5494,1.325,-1.4432;-1.0645,.8376,-2.1206;-.9091,1.4475,-.7018;-2.721,.2493,-.6295;2.7443,1.3998,.405;2.8677,.4846,.0616;2.9438,-1.1893,-.4905;1.9929,-1.4416,-.5518;3.0269,1.9812,-.3115;3.3134,-1.7523,.2008;-3.2683,-.3645,-.0875;-3.9541,.1895,.3052;.2735,-1.7833,-.7236;-.1849,-1.5254,.1055;-.0723,-1.1726,-1.3873;-1.1134,-.8978,1.5126;-1.2669,-1.422,2.3078;-1.9899,-.7696,1.081;.0019,1.5895,.8006;-.2685,.7393,1.1953;.9712,1.5193,.6586; 1.5727051 0.7598185 0.6616281 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= 2.88D-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 -535.358306044935 -535.358306045 1 5.335067665583e+02 -2.018803318479e+03 5.733591636411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415452484 LenY= 1415392018 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 1415577600 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= 3.02D+01 1.34D+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= 1.19D+00 1.42D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.27D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.13D-05 5.21D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.38D-08 2.06D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.17D-11 6.57D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.891 1.105 73.361 -0.018 -0.783 74.583 72.635 0.390 68.261 -0.526 -1.843 70.025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2059.400S Tue Apr 25 21:35:51 2023 -19.13014 -19.12521 -19.12403 -19.12302 -19.12270 -19.12158 -19.11277 -1.02716 -1.01892 -1.01490 -1.00945 -1.00647 -0.99953 -0.99219 -0.54822 -0.53316 -0.53186 -0.53090 -0.52848 -0.52721 -0.52076 -0.43127 -0.42685 -0.41411 -0.39779 -0.39131 -0.38451 -0.37455 -0.33195 -0.32558 -0.32476 -0.32252 -0.32168 -0.32093 -0.31361 0.00323 0.03844 0.05138 0.05997 0.07350 0.09339 0.10826 0.11374 0.12288 0.13362 0.13640 0.14246 0.14913 0.15739 0.16164 0.17702 0.18042 0.18579 0.19029 0.19624 0.21045 0.21302 0.22230 0.22856 0.23391 0.23473 0.24554 0.24916 0.26772 0.27275 0.27563 0.28450 0.28950 0.29431 0.30306 0.32514 0.35615 0.37328 0.38254 0.41065 0.44216 0.48776 0.49137 0.50741 0.52183 0.52724 0.55651 0.56022 0.56567 0.57995 0.60259 0.61068 0.62109 0.62707 0.64792 0.67283 0.90978 0.92527 0.94110 0.96585 0.96681 0.98024 0.98573 1.00504 1.01659 1.02625 1.03561 1.04517 1.05988 1.06178 1.08057 1.08376 1.09372 1.10111 1.10733 1.11368 1.12631 1.21599 1.22460 1.23731 1.26051 1.27607 1.29569 1.30068 1.30421 1.31610 1.33023 1.35115 1.37132 1.38330 1.40017 1.40423 1.42435 1.43102 1.45471 1.46947 1.48969 1.55081 1.57211 1.59214 1.60615 1.62424 1.63788 1.66203 1.67551 1.68284 1.71826 1.75209 1.75874 1.79654 1.81536 1.85038 2.02001 2.02282 2.03201 2.03846 2.05424 2.08737 2.18624 2.27688 2.28866 2.30675 2.33749 2.37631 2.39834 2.42913 2.53028 2.57179 2.58525 2.58904 2.60228 2.64136 2.68996 2.71364 2.71883 2.73349 2.76148 2.76670 2.81287 2.82452 3.06071 3.06876 3.08403 3.08671 3.09720 3.10301 3.12163 3.12672 3.13104 3.14258 3.15372 3.16666 3.17207 3.20942 3.29233 3.29491 3.31093 3.32510 3.33726 3.34368 3.36616 3.66967 3.68917 3.70292 3.71437 3.72671 3.73670 3.74147 3.88423 3.89344 3.89839 3.91629 3.92152 3.93795 3.95015 4.98238 4.99511 5.00100 5.00524 5.01894 5.02475 5.04523 5.34952 5.37363 5.39831 5.40454 5.41613 5.44159 5.47784 5.64079 5.65260 5.65874 5.66505 5.66920 5.68943 5.74312 49.86927 49.87680 49.88443 49.90759 49.91674 49.92606 49.96049 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 -0.715057 0.308171 0.405468 0.412361 -0.746749 0.421790 -0.758125 0.435276 0.315332 0.320661 -0.733980 0.319349 -0.687330 0.401211 0.297192 -0.755274 0.352002 0.400449 -0.791345 0.364884 0.433716 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 -0.001418 -0.009627 -0.002188 -0.002271 0.011073 -0.002823 0.007255 -0.00000 -3.53096835e-01 -8.47594081e-01 2.84970880e-01 7.88908399e+01 1.10465313e+00 7.33606637e+01 -1.81611233e-02 -7.82639101e-01 7.45833454e+01 -25.3192 -13.7185 -7.0740 -0.0008 0.0003 0.0009 6.0138 34.1636 40.3016 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 -13.7167 33.4323 38.0284 51.2951 65.6207 82.9681 103.0169 160.3253 182.4543 194.8682 205.0981 214.1233 224.1199 226.7584 230.7005 248.8407 255.6056 261.4758 269.6569 278.8215 345.8992 366.3852 428.2296 440.2777 473.6426 489.0122 492.7014 553.4628 612.5903 622.3934 672.2741 725.9922 742.8874 766.8868 835.4387 884.1599 1602.4042 1610.7207 1616.0963 1625.6550 1628.4416 1635.4845 1638.8906 3317.4846 3343.1014 3366.2324 3397.5026 3418.3455 3458.4745 3471.5271 3595.3915 3827.2331 3829.1298 3829.5679 3830.7053 3836.6211 3839.6969 4.6942 5.1077 5.0505 5.4941 6.3682 6.4730 5.0814 1.9122 6.5216 4.1966 2.1374 5.8052 1.2125 4.1456 3.6815 3.3959 1.2518 2.7283 1.2555 1.2707 1.1359 1.0775 1.0818 1.0826 1.0441 1.0770 1.1011 1.0553 1.0358 1.0540 1.0515 1.0432 1.0399 1.0429 1.0403 1.0346 1.0730 1.0750 1.0752 1.0688 1.0703 1.0680 1.0676 1.0654 1.0658 1.0654 1.0648 1.0641 1.0637 1.0638 1.0708 1.0664 1.0668 1.0665 1.0667 1.0675 1.0659 0.0005 0.0034 0.0043 0.0085 0.0162 0.0263 0.0318 0.0290 0.1279 0.0939 0.0530 0.1568 0.0359 0.1256 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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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; Gaussian 16 25-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 376.5875868327 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) -0.0171568979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965121 0.000000 0.987228 1.552096 0.000000 1.786630 2.305068 2.173435 0.000000 4.675124 4.604473 3.817666 5.680069 0.000000 4.741451 4.510941 3.971715 5.636213 0.985306 0.000000 5.236246 4.778298 4.673605 5.846298 2.746847 1.764204 0.000000 4.582217 4.123549 4.097730 5.008619 3.090927 2.202692 0.985740 0.000000 4.759618 4.617387 3.991224 6.011616 0.965007 1.550546 3.176567 3.583625 0.000000 5.984959 5.591305 5.374354 6.411741 3.209647 2.285162 0.965124 1.551350 3.779351 0.000000 2.765364 3.230348 3.037502 0.984922 6.285410 6.196286 6.279575 5.390360 6.721794 6.732628 0.000000 3.182592 3.828047 3.445023 1.548460 6.807546 6.832535 7.079229 6.225908 7.233608 7.523211 0.965152 0.000000 3.674540 3.257423 3.440505 3.620374 4.184607 3.534131 2.745559 1.761472 4.682164 3.177558 3.868014 4.777306 0.000000 3.519281 3.363464 3.164560 3.181487 4.150475 3.655176 3.202626 2.276336 4.773421 3.506937 3.300376 4.145848 0.981805 0.000000 2.902198 2.358576 2.834600 3.100229 4.214600 3.672792 3.146719 2.244039 4.550703 3.784384 3.543528 4.448362 0.965960 1.538051 0.000000 3.723942 4.026631 3.231959 2.913554 4.624659 4.457123 4.534142 3.769178 5.362672 4.695542 2.736457 3.272546 2.776344 1.798908 3.093347 0.000000 4.657890 4.975644 4.173657 3.679072 5.260437 5.076941 5.061062 4.336334 6.072786 5.052503 3.295678 3.718697 3.419439 2.455943 3.891402 0.964714 0.000000 3.309522 3.699890 3.043300 2.120947 5.251233 5.119430 5.194917 4.356637 5.888479 5.464963 1.778690 2.319449 3.067060 2.186551 3.151486 0.985363 1.566371 0.000000 2.740624 3.199314 1.762743 3.354949 2.777233 3.159106 4.247768 3.870521 3.246696 4.742798 3.911679 4.225546 3.711180 3.197009 3.524429 2.817381 3.598685 3.100197 0.000000 2.990873 3.411442 2.123858 3.095948 3.183920 3.344523 4.108521 3.594782 3.830446 4.475187 3.444256 3.831224 3.215465 2.514656 3.219223 1.869410 2.627848 2.291955 0.975581 0.000000 3.287633 3.511741 2.321937 4.111495 1.795101 2.241393 3.542304 3.357954 2.319615 4.049590 4.698782 5.113843 3.647501 3.303394 3.538458 3.304092 4.047163 3.766320 0.982144 1.559837 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:-1.5494,1.325,-1.4432;-1.0645,.8376,-2.1206;-.9091,1.4475,-.7018;-2.721,.2493,-.6295;2.7443,1.3998,.405;2.8677,.4846,.0616;2.9438,-1.1893,-.4905;1.9929,-1.4416,-.5518;3.0269,1.9812,-.3115;3.3134,-1.7523,.2008;-3.2683,-.3645,-.0875;-3.9541,.1895,.3052;.2735,-1.7833,-.7236;-.1849,-1.5254,.1055;-.0723,-1.1726,-1.3873;-1.1134,-.8978,1.5126;-1.2669,-1.422,2.3078;-1.9899,-.7696,1.081;.0019,1.5895,.8006;-.2685,.7393,1.1953;.9712,1.5193,.6586; 1.5727051 0.7598185 0.6616281 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= 2.88D-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 -535.358306044936 -535.358306045 1 5.335067658443e+02 -2.018803318264e+03 5.733591641403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415452484 LenY= 1415392018 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. PT52.300S Tue Apr 25 21:35:58 2023 -19.13014 -19.12521 -19.12403 -19.12302 -19.12270 -19.12158 -19.11277 -1.02716 -1.01892 -1.01490 -1.00945 -1.00647 -0.99953 -0.99219 -0.54822 -0.53316 -0.53186 -0.53090 -0.52848 -0.52721 -0.52076 -0.43127 -0.42685 -0.41411 -0.39779 -0.39131 -0.38451 -0.37455 -0.33195 -0.32558 -0.32476 -0.32252 -0.32168 -0.32093 -0.31361 0.00323 0.03844 0.05138 0.05997 0.07350 0.09339 0.10826 0.11374 0.12288 0.13362 0.13640 0.14246 0.14913 0.15739 0.16164 0.17702 0.18042 0.18579 0.19029 0.19624 0.21045 0.21302 0.22230 0.22856 0.23391 0.23473 0.24554 0.24916 0.26772 0.27275 0.27563 0.28450 0.28950 0.29431 0.30306 0.32514 0.35615 0.37328 0.38254 0.41065 0.44216 0.48776 0.49137 0.50741 0.52183 0.52724 0.55651 0.56022 0.56567 0.57995 0.60259 0.61068 0.62109 0.62707 0.64792 0.67283 0.90978 0.92527 0.94110 0.96585 0.96681 0.98024 0.98573 1.00504 1.01659 1.02625 1.03561 1.04517 1.05988 1.06178 1.08057 1.08376 1.09372 1.10111 1.10733 1.11368 1.12631 1.21599 1.22460 1.23731 1.26051 1.27607 1.29569 1.30068 1.30421 1.31610 1.33023 1.35115 1.37132 1.38330 1.40017 1.40423 1.42435 1.43102 1.45471 1.46947 1.48969 1.55081 1.57211 1.59214 1.60615 1.62424 1.63788 1.66203 1.67551 1.68284 1.71826 1.75209 1.75874 1.79654 1.81536 1.85038 2.02001 2.02282 2.03201 2.03846 2.05424 2.08737 2.18624 2.27688 2.28866 2.30675 2.33749 2.37631 2.39834 2.42913 2.53028 2.57179 2.58525 2.58904 2.60228 2.64136 2.68996 2.71364 2.71883 2.73349 2.76148 2.76670 2.81287 2.82452 3.06071 3.06876 3.08403 3.08671 3.09720 3.10301 3.12163 3.12672 3.13104 3.14258 3.15372 3.16666 3.17207 3.20942 3.29233 3.29491 3.31093 3.32510 3.33726 3.34368 3.36616 3.66967 3.68917 3.70292 3.71437 3.72671 3.73670 3.74147 3.88423 3.89344 3.89839 3.91629 3.92152 3.93795 3.95015 4.98238 4.99511 5.00100 5.00524 5.01894 5.02475 5.04523 5.34952 5.37363 5.39831 5.40454 5.41613 5.44159 5.47784 5.64079 5.65260 5.65874 5.66505 5.66920 5.68943 5.74312 49.86927 49.87680 49.88443 49.90759 49.91674 49.92606 49.96049 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 -0.715057 0.308171 0.405468 0.412361 -0.746749 0.421790 -0.758125 0.435276 0.315332 0.320661 -0.733980 0.319348 -0.687330 0.401211 0.297191 -0.755274 0.352002 0.400449 -0.791346 0.364884 0.433716 0.00000 -0.8975 -2.1544 0.7243 2.4437 -46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304 2.2081 -8.7644 6.5562 -0.1888 -7.4587 -11.7304 -25.9975 -7.4298 2.5177 21.7478 7.9935 28.1699 -13.7652 -17.9501 11.4399 -19.0329 -1194.3674 -572.7170 -233.0928 -82.4870 -71.2513 24.2930 -49.7139 -22.5201 -36.4477 -278.6889 -284.8934 -147.0000 -64.1150 -27.5854 26.8599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-solo/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.358306 RMSD=1.974e-09 Dipole=-0.3481832,0.8527652,-0.2754303 Quadrupole=1.6308567,-6.3117772,4.6809205,0.0416958,5.4952862,-8.8816939 PG=C01 [X(H14O7)] 0 -1.5576136435 -1.3334043417 1.4263758707 0 -1.07084871 -0.856564718 2.1098544497 0 -0.9172392703 -1.4507051003 0.6842307064 0 -2.7225085735 -0.2419030868 0.6240717022 0 2.737577711 -1.4099933948 -0.4181433544 0 2.8656212496 -0.4995203756 -0.063923619 0 2.9501970997 1.1673752612 0.5076705778 0 2.0005951061 1.4241516994 0.5709507573 0 3.0163200303 -2.0011605164 0.2918302456 0 3.3236090882 1.7364404878 -0.176575448 0 -3.2658615012 0.3811578789 0.08868941 0 -3.9542190082 -0.1645642348 -0.3111480863 0 0.2828318343 1.7731463532 0.7449460584 0 -0.1759621057 1.5274286129 -0.0875628307 0 -0.0669944732 1.1566101295 1.4011343225 0 -1.106364568 0.921311284 -1.5028522886 0 -1.256083707 1.4555413212 -2.2920642074 0 -1.9839953181 0.7928410177 -1.0736676339 0 -0.0053376931 -1.5801632083 -0.8187456699 0 -0.2706575573 -0.7239340038 -1.2037593912 0 0.9641560099 -1.5168320653 -0.674948571 Gaussian 16 25-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 376.5875868327 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) -0.0171568979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965121 0.000000 0.987228 1.552096 0.000000 1.786630 2.305068 2.173435 0.000000 4.675124 4.604473 3.817666 5.680069 0.000000 4.741451 4.510941 3.971715 5.636213 0.985306 0.000000 5.236246 4.778298 4.673605 5.846298 2.746847 1.764204 0.000000 4.582217 4.123549 4.097730 5.008619 3.090927 2.202692 0.985740 0.000000 4.759618 4.617387 3.991224 6.011616 0.965007 1.550546 3.176567 3.583625 0.000000 5.984959 5.591305 5.374354 6.411741 3.209647 2.285162 0.965124 1.551350 3.779351 0.000000 2.765364 3.230348 3.037502 0.984922 6.285410 6.196286 6.279575 5.390360 6.721794 6.732628 0.000000 3.182592 3.828047 3.445023 1.548460 6.807546 6.832535 7.079229 6.225908 7.233608 7.523211 0.965152 0.000000 3.674540 3.257423 3.440505 3.620374 4.184607 3.534131 2.745559 1.761472 4.682164 3.177558 3.868014 4.777306 0.000000 3.519281 3.363464 3.164560 3.181487 4.150475 3.655176 3.202626 2.276336 4.773421 3.506937 3.300376 4.145848 0.981805 0.000000 2.902198 2.358576 2.834600 3.100229 4.214600 3.672792 3.146719 2.244039 4.550703 3.784384 3.543528 4.448362 0.965960 1.538051 0.000000 3.723942 4.026631 3.231959 2.913554 4.624659 4.457123 4.534142 3.769178 5.362672 4.695542 2.736457 3.272546 2.776344 1.798908 3.093347 0.000000 4.657890 4.975644 4.173657 3.679072 5.260437 5.076941 5.061062 4.336334 6.072786 5.052503 3.295678 3.718697 3.419439 2.455943 3.891402 0.964714 0.000000 3.309522 3.699890 3.043300 2.120947 5.251233 5.119430 5.194917 4.356637 5.888479 5.464963 1.778690 2.319449 3.067060 2.186551 3.151486 0.985363 1.566371 0.000000 2.740624 3.199314 1.762743 3.354949 2.777233 3.159106 4.247768 3.870521 3.246696 4.742798 3.911679 4.225546 3.711180 3.197009 3.524429 2.817381 3.598685 3.100197 0.000000 2.990873 3.411442 2.123858 3.095948 3.183920 3.344523 4.108521 3.594782 3.830446 4.475187 3.444256 3.831224 3.215465 2.514656 3.219223 1.869410 2.627848 2.291955 0.975581 0.000000 3.287633 3.511741 2.321937 4.111495 1.795101 2.241393 3.542304 3.357954 2.319615 4.049590 4.698782 5.113843 3.647501 3.303394 3.538458 3.304092 4.047163 3.766320 0.982144 1.559837 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:-1.5494,1.325,-1.4432;-1.0645,.8376,-2.1206;-.9091,1.4475,-.7018;-2.721,.2493,-.6295;2.7443,1.3998,.405;2.8677,.4846,.0616;2.9438,-1.1893,-.4905;1.9929,-1.4416,-.5518;3.0269,1.9812,-.3115;3.3134,-1.7523,.2008;-3.2683,-.3645,-.0875;-3.9541,.1895,.3052;.2735,-1.7833,-.7236;-.1849,-1.5254,.1055;-.0723,-1.1726,-1.3873;-1.1134,-.8978,1.5126;-1.2669,-1.422,2.3078;-1.9899,-.7696,1.081;.0019,1.5895,.8006;-.2685,.7393,1.1953;.9712,1.5193,.6586; 1.5727051 0.7598185 0.6616281 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= 2.88D-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 -535.358306044936 -535.358306045 1 5.335067658443e+02 -2.018803318264e+03 5.733591641403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415452484 LenY= 1415392018 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 7.7049 160.92 0.0255 0.000 31 36 0.10281 35 36 0.68328 -535.075157615 2 Singlet-A 7.8513 157.92 0.0750 0.000 30 36 -0.19521 31 36 0.10738 32 36 0.18764 33 36 -0.14395 34 36 0.60385 3 Singlet-A 7.8792 157.36 0.0175 0.000 31 36 -0.37213 32 36 0.17367 33 36 0.51405 34 36 0.10225 35 36 0.12015 4 Singlet-A 7.9711 155.54 0.0091 0.000 30 36 0.20127 31 36 0.44572 32 36 -0.22195 33 36 0.38460 34 36 0.15193 5 Singlet-A 8.0019 154.94 0.1320 0.000 31 36 0.26323 32 36 0.57717 32 37 -0.11320 34 36 -0.18336 34 37 0.11619 6 Singlet-A 8.0238 154.52 0.0514 0.000 30 36 0.60247 31 36 -0.20459 33 36 -0.10712 33 37 0.12142 34 36 0.17712 7 Singlet-A 8.1905 151.37 0.1658 0.000 29 36 0.67368 8 Singlet-A 8.7694 141.38 0.0055 0.000 32 36 -0.12204 32 37 -0.16233 34 37 0.11484 35 37 0.62241 35 39 -0.10759 9 Singlet-A 8.9084 139.18 0.0362 0.000 31 37 0.11885 32 37 -0.23576 32 39 0.12555 33 36 0.13056 33 37 0.53177 33 40 -0.10308 35 37 -0.15531 10 Singlet-A 8.9211 138.98 0.0256 0.000 30 37 0.12205 31 37 -0.12739 32 36 -0.11370 32 37 -0.33640 33 37 -0.23344 34 37 0.40787 35 37 -0.22978 11 Singlet-A 8.9607 138.36 0.0155 0.000 30 36 -0.13147 30 37 0.26668 30 40 0.13823 32 37 0.39022 33 37 0.12623 34 36 -0.10751 34 37 0.33732 34 38 -0.13279 34 40 0.12599 12 Singlet-A 9.0678 136.73 0.0207 0.000 29 37 0.13297 29 38 -0.14091 30 37 0.15730 31 37 -0.24157 31 38 0.17183 34 37 -0.14468 35 38 0.52366 13 Singlet-A 9.0925 136.36 0.0367 0.000 28 36 -0.11111 29 38 0.12375 30 37 -0.17309 31 37 0.49207 33 37 -0.14510 34 37 0.11984 34 38 -0.10345 35 38 0.34417 14 Singlet-A 9.1213 135.93 0.0275 0.000 29 37 -0.11361 30 37 0.41450 31 37 0.15734 32 37 -0.20840 32 38 -0.14099 34 37 -0.28177 34 38 -0.28870 15 Singlet-A 9.1535 135.45 0.0073 0.000 29 37 0.28988 29 38 -0.15602 30 37 0.22008 30 38 -0.15038 30 40 0.11456 31 37 0.26728 31 38 0.24035 34 38 0.32704 35 38 -0.11592 16 Singlet-A 9.2341 134.27 0.0002 0.000 29 37 -0.23600 29 38 0.17263 30 37 0.14086 30 38 -0.25933 31 38 -0.27300 32 38 0.22981 34 38 0.31796 35 38 0.21068 17 Singlet-A 9.2866 133.51 0.0032 0.000 28 36 -0.11277 29 37 0.21824 29 38 -0.18535 31 38 -0.30039 33 37 -0.11876 33 38 0.46062 35 39 -0.18579 18 Singlet-A 9.2966 133.37 0.0164 0.000 29 38 -0.10058 33 38 0.17057 35 39 0.62978 19 Singlet-A 9.3486 132.62 0.0103 0.000 28 36 0.43551 29 37 0.28902 30 37 -0.10526 30 38 -0.29341 31 38 -0.14563 33 37 -0.10538 34 38 -0.19259 20 Singlet-A 9.3827 132.14 0.0164 0.000 28 36 0.42531 29 37 -0.31661 29 38 -0.22304 30 38 0.17838 31 37 0.11548 31 38 0.13661 33 38 0.13904 PT1752S Tue Apr 25 21:39:38 2023 -19.13014 -19.12521 -19.12403 -19.12302 -19.12270 -19.12158 -19.11277 -1.02716 -1.01892 -1.01490 -1.00945 -1.00647 -0.99953 -0.99219 -0.54822 -0.53316 -0.53186 -0.53090 -0.52848 -0.52721 -0.52076 -0.43127 -0.42685 -0.41411 -0.39779 -0.39131 -0.38451 -0.37455 -0.33195 -0.32558 -0.32476 -0.32252 -0.32168 -0.32093 -0.31361 0.00323 0.03844 0.05138 0.05997 0.07350 0.09339 0.10826 0.11374 0.12288 0.13362 0.13640 0.14246 0.14913 0.15739 0.16164 0.17702 0.18042 0.18579 0.19029 0.19624 0.21045 0.21302 0.22230 0.22856 0.23391 0.23473 0.24554 0.24916 0.26772 0.27275 0.27563 0.28450 0.28950 0.29431 0.30306 0.32514 0.35615 0.37328 0.38254 0.41065 0.44216 0.48776 0.49137 0.50741 0.52183 0.52724 0.55651 0.56022 0.56567 0.57995 0.60259 0.61068 0.62109 0.62707 0.64792 0.67283 0.90978 0.92527 0.94110 0.96585 0.96681 0.98024 0.98573 1.00504 1.01659 1.02625 1.03561 1.04517 1.05988 1.06178 1.08057 1.08376 1.09372 1.10111 1.10733 1.11368 1.12631 1.21599 1.22460 1.23731 1.26051 1.27607 1.29569 1.30068 1.30421 1.31610 1.33023 1.35115 1.37132 1.38330 1.40017 1.40423 1.42435 1.43102 1.45471 1.46947 1.48969 1.55081 1.57211 1.59214 1.60615 1.62424 1.63788 1.66203 1.67551 1.68284 1.71826 1.75209 1.75874 1.79654 1.81536 1.85038 2.02001 2.02282 2.03201 2.03846 2.05424 2.08737 2.18624 2.27688 2.28866 2.30675 2.33749 2.37631 2.39834 2.42913 2.53028 2.57179 2.58525 2.58904 2.60228 2.64136 2.68996 2.71364 2.71883 2.73349 2.76148 2.76670 2.81287 2.82452 3.06071 3.06876 3.08403 3.08671 3.09720 3.10301 3.12163 3.12672 3.13104 3.14258 3.15372 3.16666 3.17207 3.20942 3.29233 3.29491 3.31093 3.32510 3.33726 3.34368 3.36616 3.66967 3.68917 3.70292 3.71437 3.72671 3.73670 3.74147 3.88423 3.89344 3.89839 3.91629 3.92152 3.93795 3.95015 4.98238 4.99511 5.00100 5.00524 5.01894 5.02475 5.04523 5.34952 5.37363 5.39831 5.40454 5.41613 5.44159 5.47784 5.64079 5.65260 5.65874 5.66505 5.66920 5.68943 5.74312 49.86927 49.87680 49.88443 49.90759 49.91674 49.92606 49.96049 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 -0.715057 0.308171 0.405468 0.412361 -0.746749 0.421790 -0.758125 0.435276 0.315332 0.320661 -0.733980 0.319348 -0.687330 0.401211 0.297191 -0.755274 0.352002 0.400449 -0.791346 0.364884 0.433716 0.00000 -0.8975 -2.1544 0.7243 2.4437 -46.3499 -57.3224 -42.0018 -0.1888 -7.4587 -11.7304 2.2081 -8.7644 6.5562 -0.1888 -7.4587 -11.7304 -25.9975 -7.4298 2.5177 21.7478 7.9935 28.1699 -13.7652 -17.9501 11.4399 -19.0329 -1194.3674 -572.7170 -233.0928 -82.4870 -71.2513 24.2930 -49.7139 -22.5201 -36.4477 -278.6889 -284.8934 -147.0000 -64.1150 -27.5854 26.8599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.358306 RMSD=1.974e-09 PG=C01 [X(H14O7)] 0 -1.5576136435 -1.3334043417 1.4263758707 0 -1.07084871 -0.856564718 2.1098544497 0 -0.9172392703 -1.4507051003 0.6842307064 0 -2.7225085735 -0.2419030868 0.6240717022 0 2.737577711 -1.4099933948 -0.4181433544 0 2.8656212496 -0.4995203756 -0.063923619 0 2.9501970997 1.1673752612 0.5076705778 0 2.0005951061 1.4241516994 0.5709507573 0 3.0163200303 -2.0011605164 0.2918302456 0 3.3236090882 1.7364404878 -0.176575448 0 -3.2658615012 0.3811578789 0.08868941 0 -3.9542190082 -0.1645642348 -0.3111480863 0 0.2828318343 1.7731463532 0.7449460584 0 -0.1759621057 1.5274286129 -0.0875628307 0 -0.0669944732 1.1566101295 1.4011343225 0 -1.106364568 0.921311284 -1.5028522886 0 -1.256083707 1.4555413212 -2.2920642074 0 -1.9839953181 0.7928410177 -1.0736676339 0 -0.0053376931 -1.5801632083 -0.8187456699 0 -0.2706575573 -0.7239340038 -1.2037593912 0 0.9641560099 -1.5168320653 -0.674948571 Gaussian 16 25-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.5576,-1.3334,1.4264;-1.0708,-.8566,2.1099;-.9172,-1.4507,.6842;-2.7225,-.2419,.6241;2.7376,-1.41,-.4181;2.8656,-.4995,-.0639;2.9502,1.1674,.5077;2.0006,1.4242,.571;3.0163,-2.0012,.2918;3.3236,1.7364,-.1766;-3.2659,.3812,.0887;-3.9542,-.1646,-.3111;.2828,1.7731,.7449;-.176,1.5274,-.0876;-.067,1.1566,1.4011;-1.1064,.9213,-1.5029;-1.2561,1.4555,-2.2921;-1.984,.7928,-1.0737;-.0053,-1.5802,-.8187;-.2707,-.7239,-1.2038;.9642,-1.5168,-.6749; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 376.5875868327 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) -0.0171568979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965121 0.000000 0.987228 1.552096 0.000000 1.786630 2.305068 2.173435 0.000000 4.675124 4.604473 3.817666 5.680069 0.000000 4.741451 4.510941 3.971715 5.636213 0.985306 0.000000 5.236246 4.778298 4.673605 5.846298 2.746847 1.764204 0.000000 4.582217 4.123549 4.097730 5.008619 3.090927 2.202692 0.985740 0.000000 4.759618 4.617387 3.991224 6.011616 0.965007 1.550546 3.176567 3.583625 0.000000 5.984959 5.591305 5.374354 6.411741 3.209647 2.285162 0.965124 1.551350 3.779351 0.000000 2.765364 3.230348 3.037502 0.984922 6.285410 6.196286 6.279575 5.390360 6.721794 6.732628 0.000000 3.182592 3.828047 3.445023 1.548460 6.807546 6.832535 7.079229 6.225908 7.233608 7.523211 0.965152 0.000000 3.674540 3.257423 3.440505 3.620374 4.184607 3.534131 2.745559 1.761472 4.682164 3.177558 3.868014 4.777306 0.000000 3.519281 3.363464 3.164560 3.181487 4.150475 3.655176 3.202626 2.276336 4.773421 3.506937 3.300376 4.145848 0.981805 0.000000 2.902198 2.358576 2.834600 3.100229 4.214600 3.672792 3.146719 2.244039 4.550703 3.784384 3.543528 4.448362 0.965960 1.538051 0.000000 3.723942 4.026631 3.231959 2.913554 4.624659 4.457123 4.534142 3.769178 5.362672 4.695542 2.736457 3.272546 2.776344 1.798908 3.093347 0.000000 4.657890 4.975644 4.173657 3.679072 5.260437 5.076941 5.061062 4.336334 6.072786 5.052503 3.295678 3.718697 3.419439 2.455943 3.891402 0.964714 0.000000 3.309522 3.699890 3.043300 2.120947 5.251233 5.119430 5.194917 4.356637 5.888479 5.464963 1.778690 2.319449 3.067060 2.186551 3.151486 0.985363 1.566371 0.000000 2.740624 3.199314 1.762743 3.354949 2.777233 3.159106 4.247768 3.870521 3.246696 4.742798 3.911679 4.225546 3.711180 3.197009 3.524429 2.817381 3.598685 3.100197 0.000000 2.990873 3.411442 2.123858 3.095948 3.183920 3.344523 4.108521 3.594782 3.830446 4.475187 3.444256 3.831224 3.215465 2.514656 3.219223 1.869410 2.627848 2.291955 0.975581 0.000000 3.287633 3.511741 2.321937 4.111495 1.795101 2.241393 3.542304 3.357954 2.319615 4.049590 4.698782 5.113843 3.647501 3.303394 3.538458 3.304092 4.047163 3.766320 0.982144 1.559837 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:-1.5494,1.325,-1.4432;-1.0645,.8376,-2.1206;-.9091,1.4475,-.7018;-2.721,.2493,-.6295;2.7443,1.3998,.405;2.8677,.4846,.0616;2.9438,-1.1893,-.4905;1.9929,-1.4416,-.5518;3.0269,1.9812,-.3115;3.3134,-1.7523,.2008;-3.2683,-.3645,-.0875;-3.9541,.1895,.3052;.2735,-1.7833,-.7236;-.1849,-1.5254,.1055;-.0723,-1.1726,-1.3873;-1.1134,-.8978,1.5126;-1.2669,-1.422,2.3078;-1.9899,-.7696,1.081;.0019,1.5895,.8006;-.2685,.7393,1.1953;.9712,1.5193,.6586; 1.5727051 0.7598185 0.6616281 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= 1.73D-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 -535.363811363149 -535.377349818624 -0.013538455476 -535.377411439547 -0.000061620923 -535.377423377178 -0.000011937631 -535.377430092672 -0.000006715494 -535.377430140819 -0.000000048147 -535.377430144978 -0.000000004159 -535.377430145430 -0.000000000452 -535.377430145 8 5.334588893950e+02 -2.018948536344e+03 5.735331345691e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415180632 LenY= 1414985710 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. PT612.100S Tue Apr 25 21:40:55 2023 -19.12988 -19.12500 -19.12381 -19.12279 -19.12247 -19.12135 -19.11261 -1.02617 -1.01786 -1.01385 -1.00840 -1.00535 -0.99841 -0.99112 -0.54713 -0.53199 -0.53068 -0.52975 -0.52731 -0.52609 -0.51968 -0.43130 -0.42697 -0.41428 -0.39793 -0.39148 -0.38477 -0.37489 -0.33227 -0.32578 -0.32492 -0.32274 -0.32196 -0.32116 -0.31388 0.00250 0.03716 0.04962 0.05850 0.07175 0.09168 0.10694 0.11277 0.12151 0.13247 0.13540 0.14148 0.14794 0.15603 0.16002 0.17464 0.17875 0.18361 0.18763 0.19367 0.20782 0.21016 0.21771 0.22388 0.22958 0.23129 0.24280 0.24524 0.26407 0.26807 0.27159 0.28046 0.28698 0.29156 0.29664 0.31746 0.34402 0.36229 0.36240 0.39370 0.41779 0.47242 0.47291 0.48851 0.49251 0.50527 0.51423 0.52960 0.53373 0.54031 0.55278 0.56033 0.56833 0.57911 0.58444 0.60332 0.60874 0.62409 0.62922 0.66492 0.67548 0.68255 0.68720 0.71445 0.71901 0.73005 0.75022 0.76160 0.77551 0.78251 0.79503 0.80163 0.81820 0.82565 0.83158 0.84134 0.85566 0.86218 0.86802 0.88644 0.89881 0.91305 0.91963 0.92783 0.93164 0.94688 0.95276 0.96799 0.97449 0.97948 0.99531 1.00723 1.01738 1.02488 1.03414 1.04112 1.04478 1.05910 1.06390 1.07292 1.08722 1.09719 1.11881 1.11981 1.12632 1.13439 1.14415 1.15546 1.17320 1.17918 1.19726 1.21302 1.22402 1.23034 1.25169 1.27063 1.27632 1.29263 1.30101 1.32179 1.32888 1.33449 1.34864 1.36249 1.40074 1.41816 1.42883 1.43930 1.46169 1.49235 1.50482 1.52546 1.53439 1.55478 1.57064 1.57889 1.58236 1.60091 1.60992 1.63097 1.63999 1.65019 1.67989 1.70653 1.73188 1.75996 1.82332 1.83222 1.86309 1.89996 1.92039 1.99056 2.01814 2.10869 2.18037 2.20451 2.21668 2.23386 2.25764 2.29879 2.35608 2.66341 2.67709 2.69424 2.72728 2.74484 2.74940 2.76448 2.78592 2.80089 2.82724 2.84920 2.87298 2.89922 3.01213 3.07747 3.11578 3.12766 3.14696 3.15121 3.15923 3.17825 3.18279 3.19091 3.24784 3.25970 3.27502 3.28728 3.30782 3.31360 3.32790 3.34429 3.37142 3.39296 3.41303 3.41810 3.43254 3.43987 3.45008 3.46394 3.47790 3.48738 3.50725 3.51717 3.53149 3.54848 3.56581 3.59331 3.61673 3.62565 3.77769 3.78221 3.81334 3.82768 3.85528 3.91395 3.96479 4.01594 4.02081 4.02905 4.04527 4.06460 4.07459 4.12390 4.12638 4.14809 4.16388 4.18545 4.19321 4.21847 4.22124 4.29841 4.29849 4.32899 4.34311 4.35601 4.41192 4.43504 4.62640 4.63278 4.63796 4.64813 4.66377 4.70618 4.73625 4.83293 4.84540 4.84783 4.86056 4.86507 4.87955 4.89238 5.02451 5.03275 5.03801 5.04714 5.06556 5.07031 5.13468 5.14447 5.14785 5.15887 5.16938 5.18447 5.20687 5.23964 5.27151 5.27733 5.28523 5.28959 5.30517 5.31328 5.33439 5.34782 5.35546 5.36558 5.37591 5.39035 5.39512 5.42078 5.42660 5.43152 5.44162 5.45122 5.46897 5.47779 5.51467 5.57536 5.57999 5.58196 5.58686 5.58893 5.59228 5.60706 5.65541 5.66546 5.68567 5.69070 5.70703 5.71584 5.76623 5.78246 5.78276 5.81776 5.82734 5.86946 5.91006 5.95193 6.92009 6.93130 6.96243 6.96646 6.98131 6.99164 6.99924 7.01354 7.02054 7.03813 7.05741 7.07825 7.09253 7.14115 14.35799 14.36214 14.37522 14.37912 14.38656 14.39093 14.39161 14.39319 14.39611 14.39975 14.40103 14.40482 14.42524 14.44062 14.44744 14.45452 14.45768 14.46316 14.47151 14.50249 14.51606 14.66179 14.66844 14.67009 14.67395 14.67890 14.69222 14.70104 15.05974 15.06107 15.06510 15.06873 15.06956 15.07497 15.08347 50.00251 50.00609 50.01245 50.02795 50.03444 50.05180 50.06178 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 -0.769797 0.287141 0.484371 0.493855 -0.788849 0.488913 -0.820898 0.516896 0.293420 0.299049 -0.793500 0.292297 -0.745952 0.446317 0.292074 -0.721472 0.310253 0.440145 -0.854683 0.374615 0.475804 -0.00000 -0.8957 -2.0969 0.6981 2.3847 -45.7615 -56.3618 -41.6562 -0.1587 -7.1770 -11.3544 2.1650 -8.4353 6.2703 -0.1587 -7.1770 -11.3544 -25.3789 -6.6807 2.3006 20.9483 7.6030 27.1891 -13.2390 -17.6041 11.2602 -18.1473 -1185.6546 -565.4077 -231.9666 -79.8962 -69.9671 23.9726 -47.8281 -21.5032 -35.9801 -275.6289 -281.9886 -145.1309 -62.1135 -26.0874 25.9490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-197 LAMSABHI 25-Apr-2023 0 Single Point 7H2O-solo/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3774301 RMSD=7.865e-09 Dipole=-0.3475997,0.8300321,-0.2653853 Quadrupole=1.598996,-6.0734782,4.4744822,0.022971,5.2873453,-8.5957699 PG=C01[X(H14O7)] 0 -1.5576136435 -1.3334043417 1.4263758707 0 -1.07084871 -0.856564718 2.1098544497 0 -0.9172392703 -1.4507051003 0.6842307064 0 -2.7225085735 -0.2419030868 0.6240717022 0 2.737577711 -1.4099933948 -0.4181433544 0 2.8656212496 -0.4995203756 -0.063923619 0 2.9501970997 1.1673752612 0.5076705778 0 2.0005951061 1.4241516994 0.5709507573 0 3.0163200303 -2.0011605164 0.2918302456 0 3.3236090882 1.7364404878 -0.176575448 0 -3.2658615012 0.3811578789 0.08868941 0 -3.9542190082 -0.1645642348 -0.3111480863 0 0.2828318343 1.7731463532 0.7449460584 0 -0.1759621057 1.5274286129 -0.0875628307 0 -0.0669944732 1.1566101295 1.4011343225 0 -1.106364568 0.921311284 -1.5028522886 0 -1.256083707 1.4555413212 -2.2920642074 0 -1.9839953181 0.7928410177 -1.0736676339 0 -0.0053376931 -1.5801632083 -0.8187456699 0 -0.2706575573 -0.7239340038 -1.2037593912 0 0.9641560099 -1.5168320653 -0.674948571