Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF132 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4884,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2273;1.4394,.086,-2.3529;.6777,.6996,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.805;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9415;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071503/Gau-35179.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071503/" 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/ CONF132 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 2 3 4 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 16 8 10 14 19 12 18 13 14 15 17 18 20 21 0.9764 0.9798 1.7056 1.8228 1.8049 0.9622 0.9829 0.962 1.7614 0.9621 0.9874 1.7063 1.706 0.9918 1.7619 1.6695 0.9877 0.9625 0.962 0.9809 0.9884 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 6 8 8 10 2 2 2 4 4 12 12 12 14 6 6 17 10 10 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 4 12 18 12 18 18 14 15 15 17 18 18 20 21 21 103.1888 101.4509 99.7095 95.4688 100.2438 104.4675 104.523 104.2967 102.692 118.9807 111.3821 94.5892 106.079 114.3598 111.2879 103.774 104.2127 104.5956 104.9122 99.087 104.5875 103.8408 105.6838 104.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 7 11 7 11 1 1 1 5 7 11 7 11 1 2 3 6 10 12 14 18 20 2 3 6 10 12 14 18 20 11 5 16 19 13 13 16 19 11 5 16 19 13 13 16 19 6 15 1 4 19 1 3 8 6 15 1 4 19 1 3 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9097 173.8041 177.5952 177.2333 176.7599 173.0665 179.858 184.8061 181.0507 180.3236 179.247 178.4727 180.01 181.0758 182.0713 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 D37 D38 2 2 20 20 3 3 3 20 20 20 2 2 3 3 3 3 9 9 8 8 10 10 8 8 14 14 2 2 4 4 18 18 2 2 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 11 11 11 11 11 11 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 6 9 6 9 4 12 18 4 12 18 10 21 10 21 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 14 15 6 17 6 17 6 17 1.4128 106.5005 -101.2683 3.8194 118.7718 -114.395 -1.1177 -140.2803 -13.4472 99.8302 32.5371 143.523 138.0499 -110.9643 -103.7465 3.4942 155.209 -97.5503 -63.8328 -172.1592 44.5648 -63.7615 52.6713 -57.3668 -55.4723 -165.5104 -15.0313 93.7569 116.2712 -134.9407 -118.0373 -9.2491 -4.032 102.9968 -127.9602 -20.9314 110.0563 -142.9149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 374.0190882360 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00075 0.00150 0.00314 0.00333 0.00430 0.00594 0.01022 0.01115 0.01396 0.01485 0.01554 0.01686 0.01967 0.02019 0.02363 0.02926 0.03435 0.03879 0.04127 0.04219 0.04708 0.05013 0.05117 0.05295 0.05694 0.05987 0.06236 0.06414 0.06695 0.07147 0.07244 0.07431 0.07785 0.08089 0.08269 0.08620 0.08847 0.08948 0.10556 0.11018 0.12211 0.14713 0.45722 0.47979 0.48112 0.49124 0.49965 0.50110 0.51037 0.51315 0.54970 0.54992 0.55048 0.55058 0.55563 0.56363 -1.52127063e-08 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 A39 A40 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 D37 D38 1.85133 1.85217 3.28109 3.43416 3.47491 1.82368 1.85991 1.82359 3.36878 1.82366 1.86426 3.31200 3.31217 1.86938 3.37973 3.25941 1.86450 1.82396 1.82360 1.85714 1.86892 1.82361 1.81411 1.84239 1.88582 1.63235 1.92329 1.83526 1.83667 1.90908 1.87821 2.07637 1.94578 1.57023 1.85424 2.04700 1.96350 1.85966 1.91712 1.83686 1.95474 1.79597 1.83841 1.88702 1.93038 1.83807 3.02892 3.01682 2.99470 3.12422 3.08646 3.10876 3.01991 3.11031 3.19906 3.24879 3.16840 3.06881 3.12261 3.11917 3.21610 3.18591 0.14112 1.99940 -1.77642 0.08186 2.05455 -2.03064 -0.05320 -2.27660 -0.07860 1.89884 0.33394 2.39972 2.25910 -1.95829 -2.08995 -0.14493 2.26209 -2.07608 -1.48834 2.76118 0.49037 -1.54330 1.43652 -0.58004 -0.60615 -2.62271 -0.21937 1.75063 2.06892 -2.24427 -1.93296 0.03704 0.06112 2.10808 -2.07315 -0.02618 2.01948 -2.21674 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00010 -0.00033 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00001 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00004 0.00013 0.00006 -0.00001 -0.00003 -0.00008 0.00004 -0.00016 0.00004 0.00004 0.00003 0.00008 -0.00003 -0.00002 -0.00010 -0.00003 0.00004 -0.00008 -0.00003 -0.00018 -0.00003 -0.00004 0.00008 -0.00020 -0.00010 -0.00015 -0.00005 -0.00011 0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00007 0.00033 0.00036 0.00037 0.00039 -0.00035 -0.00043 -0.00043 -0.00030 -0.00038 -0.00038 0.00067 0.00052 0.00070 0.00055 -0.00019 -0.00026 -0.00028 -0.00035 0.00050 0.00066 0.00043 0.00059 -0.00074 -0.00057 -0.00062 -0.00044 -0.00005 -0.00015 -0.00022 -0.00032 -0.00010 -0.00019 0.00035 0.00034 0.00049 0.00049 0.00041 0.00040 0.00000 0.00001 0.00007 0.00001 -0.00011 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00013 -0.00007 -0.00000 -0.00011 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00008 0.00002 0.00001 -0.00001 -0.00003 -0.00004 -0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00007 0.00002 0.00005 -0.00011 0.00009 -0.00000 -0.00006 -0.00000 -0.00004 -0.00014 0.00010 -0.00006 0.00005 -0.00004 0.00010 -0.00012 -0.00013 -0.00022 -0.00023 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00003 -0.00011 -0.00010 -0.00010 -0.00009 0.00003 0.00006 0.00004 0.00007 0.00017 0.00017 0.00014 0.00015 -0.00006 -0.00003 -0.00000 0.00003 -0.00009 -0.00015 -0.00010 -0.00016 -0.00002 -0.00007 0.00002 0.00005 0.00010 0.00013 0.00002 0.00005 0.00003 0.00000 -0.00004 -0.00032 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 -0.00001 0.00001 -0.00016 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00009 0.00003 0.00005 0.00008 0.00000 -0.00005 -0.00010 0.00001 -0.00020 0.00005 0.00001 0.00007 0.00009 -0.00003 -0.00004 -0.00009 -0.00005 0.00007 -0.00004 -0.00005 -0.00019 -0.00001 -0.00006 0.00006 -0.00013 -0.00008 -0.00010 -0.00017 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00012 0.00007 -0.00003 0.00005 -0.00011 0.00004 0.00021 0.00023 0.00014 0.00016 -0.00036 -0.00040 -0.00042 -0.00029 -0.00033 -0.00035 0.00056 0.00042 0.00060 0.00046 -0.00016 -0.00020 -0.00024 -0.00028 0.00067 0.00083 0.00057 0.00073 -0.00081 -0.00059 -0.00062 -0.00041 -0.00015 -0.00030 -0.00033 -0.00048 -0.00012 -0.00027 0.00037 0.00039 0.00059 0.00061 0.00043 0.00046 1.85136 1.85217 3.28105 3.43385 3.47487 1.82368 1.85991 1.82359 3.36879 1.82367 1.86427 3.31188 3.31216 1.86939 3.37956 3.25939 1.86452 1.82397 1.82361 1.85717 1.86894 1.82363 1.81410 1.84248 1.88585 1.63240 1.92337 1.83526 1.83662 1.90898 1.87821 2.07616 1.94583 1.57024 1.85431 2.04708 1.96347 1.85962 1.91703 1.83681 1.95481 1.79593 1.83836 1.88683 1.93037 1.83801 3.02898 3.01669 2.99462 3.12413 3.08629 3.10874 3.01994 3.11028 3.19905 3.24875 3.16828 3.06888 3.12257 3.11923 3.21600 3.18594 0.14133 1.99963 -1.77628 0.08202 2.05418 -2.03104 -0.05362 -2.27689 -0.07893 1.89849 0.33449 2.40014 2.25970 -1.95783 -2.09011 -0.14514 2.26186 -2.07636 -1.48767 2.76201 0.49094 -1.54257 1.43571 -0.58063 -0.60677 -2.62312 -0.21952 1.75033 2.06860 -2.24474 -1.93308 0.03677 0.06148 2.10848 -2.07256 -0.02557 2.01991 -2.21628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001578 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.605850e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 16 8 10 14 19 12 18 13 14 15 17 18 20 21 0.9797 0.9801 1.7363 1.8173 1.8388 0.9651 0.9842 0.965 1.7827 0.965 0.9865 1.7526 1.7527 0.9892 1.7885 1.7248 0.9866 0.9652 0.965 0.9828 0.989 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 6 8 8 10 2 2 2 4 4 12 12 12 14 6 6 17 10 10 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 4 12 18 12 18 18 14 15 15 17 18 18 20 21 21 103.9407 105.5614 108.0495 93.527 110.1962 105.1524 105.2333 109.3821 107.6133 118.9672 111.4847 89.9677 106.2399 117.2843 112.5003 106.5506 109.8428 105.2442 111.9982 102.9017 105.3333 108.1182 110.6026 105.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 7 11 7 11 1 1 1 5 7 11 7 11 2 3 6 10 12 14 18 20 2 3 6 10 12 14 18 11 5 16 19 13 13 16 19 11 5 16 19 13 13 16 6 15 1 4 19 1 3 8 6 15 1 4 19 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8511 171.5839 179.0048 176.8412 178.1186 173.0282 178.2074 183.2925 186.142 181.5359 175.83 178.9123 178.7155 184.2692 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 D37 2 2 20 20 3 3 3 20 20 20 2 2 3 3 3 3 9 9 8 8 10 10 8 8 14 14 2 2 4 4 18 18 2 2 4 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 11 11 11 11 11 11 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 6 9 6 9 4 12 18 4 12 18 10 21 10 21 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 14 15 6 17 6 17 6 8.0855 114.5572 -101.7813 4.6904 117.7168 -116.3472 -3.0482 -130.4395 -4.5035 108.7955 19.1331 137.4939 129.4372 -112.202 -119.7452 -8.3041 129.6084 -118.9504 -85.2756 158.2039 28.0961 -88.4244 82.3066 -33.2338 -34.7298 -150.2701 -12.5688 100.3037 118.5405 -128.587 -110.7505 2.122 3.5017 120.7843 -118.7828 -1.5001 115.7076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0165510733 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:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4883,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2274;1.4394,.086,-2.3529;.6777,.6995,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.8049;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9414;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; 0.000000 0.976391 0.000000 0.979795 1.532933 0.000000 3.400313 2.438873 3.740028 0.000000 2.774781 3.064219 1.804926 4.677101 0.000000 2.983797 2.950480 2.135862 4.075041 0.982858 0.000000 4.208039 3.949921 4.843828 4.700076 6.095514 5.986789 0.000000 4.164323 3.903813 4.943104 4.594101 6.393724 6.313575 0.962119 0.000000 3.077758 3.424189 2.191061 5.148062 0.961990 1.537487 5.837723 6.251678 0.000000 3.508200 3.423510 4.079640 4.654497 5.307974 5.309061 0.987412 1.541791 5.001976 0.000000 2.785211 1.822790 3.051521 0.962238 3.954074 3.372589 4.134632 4.176723 4.316833 3.961556 0.000000 3.277320 2.371560 3.621549 1.561437 4.524753 3.949338 3.445948 3.587523 4.704770 3.436618 0.991752 0.000000 4.451908 3.701791 4.845570 3.096622 5.694279 5.161806 2.692987 3.071550 5.631196 3.050188 2.660296 1.669488 0.000000 4.201515 3.601076 4.702746 3.559732 5.731225 5.354271 1.706286 2.155893 5.588590 2.150984 3.040882 2.132593 0.987701 0.000000 4.722524 4.038920 4.946085 3.612934 5.515559 4.945437 3.082479 3.676895 5.341966 3.294795 3.032796 2.121930 0.962479 1.543059 0.000000 3.849290 3.345030 3.320397 3.277603 2.740544 1.761382 6.042231 6.384699 3.135255 5.609442 2.738076 3.241488 4.446033 4.948518 4.191596 0.000000 4.301356 3.794101 3.764495 3.449149 3.136521 2.213600 6.821643 7.080085 3.721465 6.409866 3.148057 3.804773 5.142111 5.695173 4.974511 0.962007 0.000000 3.317360 2.634508 3.022213 2.329935 3.019301 2.147195 5.304504 5.568412 3.425283 4.949493 1.761863 2.314409 3.665992 4.168694 3.575322 0.980931 1.537212 0.000000 2.693618 3.033768 3.013103 4.985657 4.092975 4.353619 2.692841 3.079216 3.682425 1.706034 4.157749 3.972826 4.130059 3.455641 4.170450 5.155718 5.947882 4.700434 0.000000 1.705625 2.126907 2.105432 4.289227 3.436081 3.698382 3.071977 3.269404 3.230951 2.166599 3.493647 3.515776 4.064226 3.528282 4.203022 4.553786 5.259656 4.059522 0.988357 0.000000 3.100556 3.617376 3.487316 5.699506 4.648527 5.051213 3.105900 3.329044 4.246076 2.173355 4.932386 4.793738 4.943016 4.184182 5.053265 6.001909 6.751396 5.550688 0.962052 1.545450 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:-.5994,-1.2952,1.2565;-.4531,-.3299,1.2698;-1.4069,-1.3914,.7101;-.395,2.0695,1.703;-2.7771,-1.3232,-.4628;-2.7531,-.3474,-.5782;3.22,-.2695,-.1814;3.4171,-.3143,.7592;-2.3458,-1.669,-1.25;2.5156,-.9475,-.3194;-.3573,1.4632,.9568;.4636,1.6989,.4526;1.831,2.022,-.4491;2.3688,1.198,-.3641;1.5202,2.0159,-1.36;-2.5666,1.4022,-.6595;-3.2947,1.7532,-.1378;-1.7793,1.501,-.0828;1.2471,-2.0654,-.5471;.5743,-1.7999,.1265;1.5862,-2.9103,-.2362; 1.4041317 0.8304201 0.6081411 -19.12617 -19.12330 -19.12313 -19.12165 -19.12112 -19.12110 -19.11236 -1.02881 -1.02108 -1.01781 -1.00996 -1.00663 -0.99779 -0.99233 -0.53834 -0.53333 -0.53173 -0.53087 -0.52960 -0.52774 -0.52197 -0.43786 -0.42469 -0.41422 -0.40059 -0.39580 -0.39083 -0.37315 -0.32874 -0.32588 -0.32223 -0.32146 -0.32056 -0.31934 -0.31492 0.00666 0.03951 0.04759 0.07041 0.07840 0.08353 0.10508 0.11467 0.11616 0.13025 0.13481 0.14632 0.15222 0.15311 0.16065 0.17183 0.17628 0.18588 0.19499 0.20306 0.20646 0.21017 0.21735 0.22303 0.23678 0.24790 0.25318 0.25812 0.27205 0.27735 0.27990 0.28268 0.29700 0.30350 0.31217 0.34924 0.35937 0.37497 0.38906 0.39327 0.45941 0.47627 0.49144 0.50780 0.51858 0.52724 0.53936 0.55313 0.55977 0.58568 0.60243 0.61257 0.62748 0.65378 0.66482 0.67156 0.91579 0.93451 0.94342 0.96193 0.97664 0.97875 0.99182 0.99448 1.00571 1.01834 1.02672 1.04627 1.05736 1.07698 1.08098 1.09023 1.09578 1.09944 1.11541 1.12261 1.13090 1.20046 1.21652 1.23119 1.26767 1.28335 1.29568 1.30370 1.32079 1.32509 1.34466 1.34937 1.38097 1.38950 1.39487 1.40990 1.42336 1.44376 1.46211 1.46672 1.47892 1.57009 1.58243 1.59035 1.59706 1.61015 1.62365 1.64297 1.68129 1.69322 1.71020 1.74811 1.76556 1.79650 1.80814 1.83265 2.01740 2.02463 2.02734 2.03882 2.04521 2.06217 2.25996 2.29469 2.31005 2.31881 2.36040 2.38113 2.40727 2.46732 2.59061 2.60160 2.62195 2.63737 2.63771 2.65726 2.72035 2.73098 2.74790 2.76376 2.78186 2.81472 2.82196 2.85018 3.06704 3.07731 3.08576 3.09567 3.10124 3.10459 3.11765 3.12246 3.12755 3.14269 3.16026 3.16620 3.18335 3.18930 3.29687 3.30033 3.30662 3.32926 3.33802 3.35065 3.38217 3.65496 3.68818 3.69827 3.70971 3.72755 3.75924 3.76463 3.88741 3.89241 3.91139 3.92728 3.93393 3.94505 3.95423 4.99341 5.00073 5.00466 5.01024 5.03137 5.03898 5.05035 5.37130 5.39728 5.40574 5.41254 5.41949 5.45067 5.48504 5.66342 5.66933 5.67597 5.67727 5.68397 5.68834 5.73668 49.87395 49.88210 49.90760 49.91187 49.92829 49.93882 49.96988 1-A. 0.1968 1.8681 1.8612 2.6444 -56.4170 -44.1411 -46.3237 -13.4459 4.5076 6.8471 -7.4564 4.8195 2.6369 -13.4459 4.5076 6.8471 -17.7560 -20.4738 -2.8224 1.2765 13.4961 33.4892 7.6587 18.2845 6.5224 -22.6913 -1419.2867 -638.9444 -195.2090 -160.1655 60.3578 -111.9504 35.5895 4.8388 30.8624 -337.4169 -237.9177 -138.9372 17.7760 -4.5512 19.1893 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; 0.000000 0.979684 0.000000 0.980124 1.543725 0.000000 3.392589 2.435687 3.783602 0.000000 2.810741 3.101742 1.838845 4.773955 0.000000 2.983973 2.955569 2.138391 4.191268 0.984220 0.000000 4.376321 4.134239 5.024687 4.875431 6.414236 6.236236 0.000000 4.649062 4.415527 5.422191 5.031848 6.966760 6.825305 0.965041 0.000000 3.289964 3.655711 2.353255 5.437794 0.965000 1.548041 6.420812 7.057696 0.000000 3.637440 3.573915 4.259850 4.794772 5.680107 5.618832 0.986525 1.550752 5.657198 0.000000 2.791884 1.817282 3.113071 0.965052 4.092553 3.507070 4.303548 4.610947 4.657901 4.131124 0.000000 3.284264 2.365995 3.686932 1.563288 4.710550 4.114938 3.599476 3.955034 5.128490 3.607401 0.989233 0.000000 4.493042 3.736672 4.951209 3.150330 5.976358 5.404912 2.738785 3.186334 6.182420 3.172357 2.712970 1.724806 0.000000 4.273287 3.676827 4.819197 3.650745 6.009276 5.578091 1.752633 2.263988 6.141067 2.256395 3.125918 2.217651 0.986649 0.000000 4.909802 4.194901 5.211141 3.720710 5.984103 5.352518 3.149927 3.783376 6.080052 3.548909 3.169316 2.244269 0.965196 1.551086 0.000000 3.761599 3.241982 3.265588 3.351775 2.759854 1.782683 6.106563 6.710521 3.193775 5.746065 2.764837 3.267579 4.524613 4.990546 4.375278 0.000000 4.406249 3.860115 3.905448 3.576583 3.260561 2.323352 6.941416 7.494032 3.805195 6.613140 3.225106 3.831478 5.174564 5.734625 5.057210 0.965005 0.000000 3.254459 2.549017 3.002907 2.390054 3.084177 2.219486 5.427154 5.951124 3.613348 5.124729 1.788475 2.351880 3.765971 4.250287 3.779208 0.982758 1.548744 0.000000 2.724490 3.118612 3.169342 5.110118 4.538452 4.748311 2.737482 3.170197 4.429225 1.752724 4.346861 4.184229 4.356208 3.631934 4.633367 5.406733 6.289377 4.960655 0.000000 1.736276 2.210677 2.242732 4.390837 3.779110 3.993491 3.185084 3.556855 3.835893 2.264565 3.649457 3.681579 4.237437 3.678129 4.581947 4.713647 5.542795 4.240519 0.988989 0.000000 3.144254 3.690309 3.650964 5.751968 5.089832 5.429280 3.226189 3.435937 4.993498 2.278958 5.069163 4.960535 5.146965 4.367098 5.500791 6.229238 7.080233 5.772264 0.965015 1.553532 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:-.6774,-1.2948,1.1113;-.538,-.3257,1.1466;-1.4933,-1.3967,.5777;-.4161,2.015,1.8089;-3.0215,-1.2935,-.4397;-2.9237,-.3271,-.598;3.3079,-.2564,-.3689;3.8215,-.3307,.4448;-2.8774,-1.706,-1.3001;2.6493,-.9897,-.3276;-.3819,1.4794,1.0068;.4506,1.7359,.5381;1.9013,2.0931,-.3238;2.4201,1.2547,-.3604;1.6932,2.3032,-1.2426;-2.5563,1.4144,-.6997;-3.2714,1.956,-.3441;-1.8118,1.5189,-.0668;1.4172,-2.236,-.3549;.6516,-1.9234,.1876;1.7323,-3.0347,.0855; 1.3538708 0.7709916 0.5588260 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= 4.31D-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 7.74396376e-02 7.34962853e-01 7.32271025e-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 -0.002592453 0.000048046 -0.000204107 0.002170564 -0.001656164 -0.001624981 0.000407516 -0.000190784 0.001853096 -0.000252695 -0.002828993 -0.001062768 -0.002304140 -0.001339856 0.001552861 0.001829763 -0.000886920 -0.000674198 0.001693330 0.001508852 -0.001453444 -0.002565724 -0.001415721 -0.002157497 0.000396708 0.003556933 0.000886498 -0.000344631 0.000434566 0.001416489 -0.000947422 0.000684305 0.001806580 0.000180683 -0.000167589 -0.000623419 0.000690290 -0.001511436 -0.001567628 -0.000933629 0.001224917 -0.000431335 0.003010278 0.001499238 0.000931884 0.001201223 0.002269432 0.001385484 0.001185841 -0.003078501 0.001677300 -0.001692061 -0.000225529 -0.002822539 0.002116239 0.001601282 -0.000152843 -0.000484359 -0.001470068 0.000870325 -0.002765321 0.001943988 0.000394240 0.003556933 0.001594282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358561003158 -535.358561461362 -0.000000458205 -535.358561463370 -0.000000002007 -535.358561466108 -0.000000002738 -535.358561466298 -0.000000000191 -535.358561466298 0.000000000000 -535.358561466 6 5.335127957988e+02 -1.997015931100e+03 5.628074151728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT5287.100S Mon Apr 24 20:22:56 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 -0.778203 0.384194 0.403155 0.331017 -0.726616 0.419851 -0.763562 0.315357 0.307366 0.452889 -0.796968 0.465714 -0.749432 0.443934 0.308387 -0.739352 0.314183 0.430703 -0.770001 0.423934 0.323449 -0.00000 -19.12882 -19.12402 -19.12382 -19.12260 -19.12148 -19.12117 -19.11244 -1.02597 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99176 -0.53918 -0.53454 -0.53186 -0.53125 -0.52945 -0.52759 -0.52077 -0.43667 -0.42496 -0.41273 -0.39854 -0.39150 -0.38638 -0.36948 -0.32967 -0.32579 -0.32340 -0.32249 -0.32081 -0.31982 -0.31530 0.00731 0.03738 0.04706 0.06948 0.07650 0.08426 0.10671 0.11266 0.11710 0.12445 0.13178 0.14916 0.15007 0.15254 0.15910 0.16795 0.17477 0.17947 0.19255 0.19786 0.20314 0.21420 0.21606 0.22749 0.23174 0.23729 0.25284 0.25671 0.27009 0.27045 0.27475 0.28208 0.29309 0.29776 0.30263 0.33068 0.33638 0.35157 0.36175 0.37540 0.45819 0.46524 0.48890 0.50479 0.51134 0.52016 0.52852 0.54878 0.56340 0.58349 0.59105 0.61634 0.61895 0.63831 0.65155 0.65986 0.90624 0.93999 0.95042 0.96211 0.97714 0.98181 0.99613 1.00121 1.00840 1.01505 1.02234 1.04742 1.05222 1.06409 1.07280 1.09390 1.09724 1.09818 1.10987 1.12295 1.12427 1.21002 1.23894 1.24332 1.27242 1.27317 1.28909 1.29817 1.30328 1.30850 1.33058 1.33431 1.35542 1.37183 1.37610 1.38937 1.39697 1.42333 1.43105 1.44481 1.46337 1.55296 1.55746 1.59256 1.59713 1.60533 1.61450 1.63293 1.65571 1.68512 1.70791 1.75801 1.77370 1.78036 1.80534 1.81631 2.02060 2.02301 2.02912 2.03509 2.03799 2.05215 2.22693 2.27538 2.28996 2.30201 2.32187 2.34311 2.37512 2.42116 2.56290 2.56359 2.58266 2.58682 2.59102 2.59664 2.69418 2.70588 2.70957 2.72634 2.75239 2.77425 2.78671 2.81725 3.07138 3.07608 3.08160 3.09877 3.09985 3.10655 3.11921 3.12254 3.12809 3.13442 3.15905 3.16082 3.17922 3.18481 3.29297 3.29485 3.30539 3.31942 3.32774 3.33797 3.36398 3.65025 3.68057 3.69504 3.70723 3.71979 3.73907 3.74975 3.88442 3.89167 3.89908 3.91365 3.91575 3.92488 3.94391 4.98468 4.98965 4.99330 5.00286 5.00875 5.02463 5.03374 5.35585 5.38226 5.39429 5.40236 5.41211 5.43337 5.48009 5.64817 5.65633 5.65895 5.66261 5.67185 5.67367 5.74432 49.86515 49.87204 49.89224 49.89786 49.91549 49.91952 49.94853 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 -0.806031 0.402370 0.408872 0.332758 -0.724961 0.411637 -0.761411 0.318916 0.310271 0.446166 -0.780502 0.453023 -0.748068 0.435883 0.314156 -0.737109 0.320603 0.419656 -0.766785 0.429021 0.321536 -0.00000 1.41632781e-01 9.99011041e-01 6.00705375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3600 2.5392 1.5268 2.9847 -48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408 -3.7500 4.3710 -0.6210 -13.0644 8.2581 4.2408 8.2664 -11.4165 0.0160 -4.4661 12.0960 22.6366 -0.1250 17.0223 4.3907 -30.7543 -1403.4205 -653.5638 -173.4880 -179.1036 128.7000 -112.9768 -0.0535 8.6130 33.6598 -323.7024 -256.5150 -134.0760 8.4164 9.1457 27.4787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3585615 4.37E-9 7.863E-6 2.440285,3.1651053,-5.6053903,-6.9493714,8.1344484,3.6186094 C01 [X(H14O7)] 0.3206859 -0.9001085 -0.6825651 0.000000056 -0.000002814 -0.000005524 0.000007415 -0.000015791 -0.000000393 0.000007700 -0.000008234 0.000006349 0.000003487 0.000001505 0.000008682 -0.000002070 0.000005376 0.000001735 -0.000002896 0.000006541 -0.000003586 0.000001390 -0.000000404 -0.000005057 -0.000008399 -0.000012560 -0.000001688 -0.000003780 0.000002407 0.000001481 -0.000008419 -0.000009853 0.000003704 0.000017466 0.000003401 -0.000005506 0.000005338 0.000002641 0.000007676 0.000008272 -0.000005021 -0.000006051 -0.000015808 0.000010308 0.000002075 0.000001180 0.000013764 0.000003303 0.000006932 0.000019674 0.000011212 0.000012068 0.000005545 0.000000479 0.000000709 0.000004463 -0.000010351 -0.000002429 0.000000874 -0.000007105 -0.000012280 -0.000007227 -0.000002312 -0.000015932 -0.000014596 0.000000876 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF132 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; Optimization 7H2O-solo/ CONF132 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/CONF132/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 2 3 4 5 5 6 7 7 7 10 11 11 12 13 13 16 16 19 19 2 3 20 11 5 11 6 9 16 8 10 14 19 12 18 13 14 15 17 18 20 21 0.9797 0.9801 1.7363 1.8173 1.8388 0.9651 0.9842 0.965 1.7827 0.965 0.9865 1.7526 1.7527 0.9892 1.7885 1.7248 0.9866 0.9652 0.965 0.9828 0.989 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 6 8 8 10 2 2 2 4 4 12 12 12 14 6 6 17 10 10 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 4 12 18 12 18 18 14 15 15 17 18 18 20 21 21 103.9407 105.5614 108.0495 93.527 110.1962 105.1524 105.2333 109.3821 107.6133 118.9672 111.4847 89.9677 106.2399 117.2843 112.5003 106.5506 109.8428 105.2442 111.9982 102.9017 105.3333 108.1182 110.6026 105.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 7 11 7 11 1 1 1 5 7 11 7 11 1 2 3 6 10 12 14 18 20 2 3 6 10 12 14 18 20 11 5 16 19 13 13 16 19 11 5 16 19 13 13 16 19 6 15 1 4 19 1 3 8 6 15 1 4 19 1 3 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.5443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8511 171.5839 179.0048 176.8412 178.1186 173.0282 178.2074 183.2925 186.142 181.5359 175.83 178.9123 178.7155 184.2692 182.5389 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 D37 D38 2 2 20 20 3 3 3 20 20 20 2 2 3 3 3 3 9 9 8 8 10 10 8 8 14 14 2 2 4 4 18 18 2 2 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 11 11 11 11 11 11 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 6 9 6 9 4 12 18 4 12 18 10 21 10 21 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 14 15 6 17 6 17 6 17 8.0855 114.5572 -101.7813 4.6904 117.7168 -116.3472 -3.0482 -130.4395 -4.5035 108.7955 19.1331 137.4939 129.4372 -112.202 -119.7452 -8.3041 129.6084 -118.9504 -85.2756 158.2039 28.0961 -88.4244 82.3066 -33.2338 -34.7298 -150.2701 -12.5688 100.3037 118.5405 -128.587 -110.7505 2.122 3.5017 120.7843 -118.7828 -1.5001 115.7076 -127.0098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00029 0.00067 0.00128 0.00193 0.00219 0.00266 0.00340 0.00372 0.00388 0.00438 0.00542 0.00632 0.00717 0.00737 0.00837 0.00952 0.01044 0.01119 0.01261 0.01302 0.01305 0.01397 0.01566 0.01609 0.01662 0.01728 0.01760 0.01821 0.01885 0.01902 0.01985 0.02032 0.02127 0.02140 0.02206 0.04679 0.05521 0.05692 0.06300 0.06328 0.06433 0.07000 0.40979 0.42680 0.44082 0.44406 0.44492 0.45222 0.46570 0.46926 0.52637 0.52671 0.52684 0.52707 0.52708 0.52731 Angle between quadratic step and forces= 76.44 degrees. 1 2 0.00109449 0.00000084 0.00000063 0.00000014 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 A39 A40 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 D37 D38 1.85133 1.85217 3.28109 3.43416 3.47491 1.82368 1.85991 1.82359 3.36878 1.82366 1.86426 3.31200 3.31217 1.86938 3.37973 3.25941 1.86450 1.82396 1.82360 1.85714 1.86892 1.82361 1.81411 1.84239 1.88582 1.63235 1.92329 1.83526 1.83667 1.90908 1.87821 2.07637 1.94578 1.57023 1.85424 2.04700 1.96350 1.85966 1.91712 1.83686 1.95474 1.79597 1.83841 1.88702 1.93038 1.83807 3.02892 3.01682 2.99470 3.12422 3.08646 3.10876 3.01991 3.11031 3.19906 3.24879 3.16840 3.06881 3.12261 3.11917 3.21610 3.18591 0.14112 1.99940 -1.77642 0.08186 2.05455 -2.03064 -0.05320 -2.27660 -0.07860 1.89884 0.33394 2.39972 2.25910 -1.95829 -2.08995 -0.14493 2.26209 -2.07608 -1.48834 2.76118 0.49037 -1.54330 1.43652 -0.58004 -0.60615 -2.62271 -0.21937 1.75063 2.06892 -2.24427 -1.93296 0.03704 0.06112 2.10808 -2.07315 -0.02618 2.01948 -2.21674 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00019 -0.00029 -0.00008 -0.00001 -0.00000 -0.00000 -0.00007 0.00001 0.00002 -0.00028 0.00002 -0.00002 -0.00035 0.00017 0.00005 0.00001 0.00001 0.00003 -0.00000 0.00001 0.00003 0.00033 0.00001 -0.00050 0.00020 -0.00001 -0.00009 -0.00034 -0.00009 -0.00093 0.00010 -0.00038 0.00014 0.00079 0.00024 -0.00050 -0.00031 -0.00006 0.00082 0.00036 -0.00002 -0.00074 0.00012 -0.00007 0.00027 0.00005 0.00006 0.00005 -0.00029 0.00021 -0.00009 -0.00011 0.00013 -0.00013 -0.00017 0.00016 -0.00017 0.00002 0.00003 0.00007 0.00052 0.00035 0.00012 -0.00005 -0.00015 -0.00076 -0.00062 -0.00001 -0.00061 -0.00047 0.00140 0.00112 0.00158 0.00130 -0.00110 -0.00059 -0.00115 -0.00064 0.00215 0.00273 0.00186 0.00244 -0.00241 -0.00192 -0.00188 -0.00139 -0.00073 -0.00126 -0.00173 -0.00226 -0.00031 -0.00084 0.00061 0.00173 0.00174 0.00286 0.00057 0.00169 0.00003 0.00001 0.00019 -0.00029 -0.00008 -0.00001 -0.00000 -0.00000 -0.00007 0.00001 0.00002 -0.00028 0.00002 -0.00002 -0.00035 0.00017 0.00005 0.00001 0.00001 0.00003 -0.00000 0.00001 0.00003 0.00033 0.00001 -0.00050 0.00020 -0.00001 -0.00009 -0.00034 -0.00009 -0.00093 0.00010 -0.00038 0.00014 0.00079 0.00024 -0.00050 -0.00031 -0.00006 0.00082 0.00036 -0.00002 -0.00074 0.00012 -0.00007 0.00027 0.00005 0.00006 0.00005 -0.00029 0.00021 -0.00009 -0.00011 0.00013 -0.00013 -0.00017 0.00016 -0.00017 0.00002 0.00003 0.00007 0.00052 0.00035 0.00012 -0.00005 -0.00015 -0.00076 -0.00062 -0.00001 -0.00061 -0.00047 0.00140 0.00112 0.00158 0.00130 -0.00110 -0.00059 -0.00115 -0.00064 0.00215 0.00273 0.00186 0.00244 -0.00241 -0.00192 -0.00188 -0.00139 -0.00073 -0.00126 -0.00173 -0.00226 -0.00031 -0.00084 0.00061 0.00173 0.00174 0.00286 0.00057 0.00169 1.85136 1.85217 3.28128 3.43387 3.47484 1.82368 1.85990 1.82359 3.36872 1.82368 1.86428 3.31172 3.31219 1.86936 3.37938 3.25958 1.86455 1.82397 1.82360 1.85717 1.86892 1.82362 1.81414 1.84272 1.88583 1.63185 1.92349 1.83525 1.83658 1.90874 1.87811 2.07544 1.94588 1.56985 1.85438 2.04779 1.96374 1.85916 1.91681 1.83680 1.95556 1.79633 1.83840 1.88628 1.93050 1.83799 3.02919 3.01687 2.99477 3.12428 3.08617 3.10897 3.01982 3.11019 3.19919 3.24866 3.16823 3.06898 3.12244 3.11919 3.21614 3.18597 0.14164 1.99975 -1.77629 0.08181 2.05439 -2.03140 -0.05382 -2.27661 -0.07922 1.89837 0.33533 2.40084 2.26068 -1.95700 -2.09105 -0.14552 2.26095 -2.07671 -1.48619 2.76391 0.49223 -1.54085 1.43411 -0.58196 -0.60803 -2.62410 -0.22010 1.74937 2.06719 -2.24653 -1.93327 0.03619 0.06172 2.10981 -2.07141 -0.02332 2.02005 -2.21505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.005346 0.001095 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.111900e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.3433061641 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) -0.0155557506 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979684 0.000000 0.980124 1.543725 0.000000 3.392589 2.435687 3.783602 0.000000 2.810741 3.101742 1.838845 4.773955 0.000000 2.983973 2.955569 2.138391 4.191268 0.984220 0.000000 4.376321 4.134239 5.024687 4.875431 6.414236 6.236236 0.000000 4.649062 4.415527 5.422191 5.031848 6.966760 6.825305 0.965041 0.000000 3.289964 3.655711 2.353255 5.437794 0.965000 1.548041 6.420812 7.057696 0.000000 3.637440 3.573915 4.259850 4.794772 5.680107 5.618832 0.986525 1.550752 5.657198 0.000000 2.791884 1.817282 3.113071 0.965052 4.092553 3.507070 4.303548 4.610947 4.657901 4.131124 0.000000 3.284264 2.365995 3.686932 1.563288 4.710550 4.114938 3.599476 3.955034 5.128490 3.607401 0.989233 0.000000 4.493042 3.736672 4.951209 3.150330 5.976358 5.404912 2.738785 3.186334 6.182420 3.172357 2.712970 1.724806 0.000000 4.273287 3.676827 4.819197 3.650745 6.009276 5.578091 1.752633 2.263988 6.141067 2.256395 3.125918 2.217651 0.986649 0.000000 4.909802 4.194901 5.211141 3.720710 5.984103 5.352518 3.149927 3.783376 6.080052 3.548909 3.169316 2.244269 0.965196 1.551086 0.000000 3.761599 3.241982 3.265588 3.351775 2.759854 1.782683 6.106563 6.710521 3.193775 5.746065 2.764837 3.267579 4.524613 4.990546 4.375278 0.000000 4.406249 3.860115 3.905448 3.576583 3.260561 2.323352 6.941416 7.494032 3.805195 6.613140 3.225106 3.831478 5.174564 5.734625 5.057210 0.965005 0.000000 3.254459 2.549017 3.002907 2.390054 3.084177 2.219486 5.427154 5.951124 3.613348 5.124729 1.788475 2.351880 3.765971 4.250287 3.779208 0.982758 1.548744 0.000000 2.724490 3.118612 3.169342 5.110118 4.538452 4.748311 2.737482 3.170197 4.429225 1.752724 4.346861 4.184229 4.356208 3.631934 4.633367 5.406733 6.289377 4.960655 0.000000 1.736276 2.210677 2.242732 4.390837 3.779110 3.993491 3.185084 3.556855 3.835893 2.264565 3.649457 3.681579 4.237437 3.678129 4.581947 4.713647 5.542795 4.240519 0.988989 0.000000 3.144254 3.690309 3.650964 5.751968 5.089832 5.429280 3.226189 3.435937 4.993498 2.278958 5.069163 4.960535 5.146965 4.367098 5.500791 6.229238 7.080233 5.772264 0.965015 1.553532 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:-.6774,-1.2948,1.1113;-.538,-.3257,1.1466;-1.4933,-1.3967,.5777;-.4161,2.015,1.8089;-3.0215,-1.2935,-.4397;-2.9237,-.3271,-.598;3.3079,-.2564,-.3689;3.8215,-.3307,.4448;-2.8774,-1.706,-1.3001;2.6493,-.9897,-.3276;-.3819,1.4794,1.0068;.4506,1.7359,.5381;1.9013,2.0931,-.3238;2.4201,1.2547,-.3604;1.6932,2.3032,-1.2426;-2.5563,1.4144,-.6997;-3.2714,1.956,-.3441;-1.8118,1.5189,-.0668;1.4172,-2.236,-.3549;.6516,-1.9234,.1876;1.7323,-3.0347,.0855; 1.3538708 0.7709916 0.5588260 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= 4.31D-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 -535.358561466287 -535.358561466 1 5.335127953861e+02 -1.997015910430e+03 5.628073949150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.62D+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= 1.35D+00 1.77D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.41D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.98D-05 7.22D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.46D-08 2.00D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.03D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.68D-14 3.43D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 5.78D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.901 0.220 77.193 0.494 0.801 70.591 71.255 -0.258 71.450 0.838 1.088 66.733 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1726.400S Mon Apr 24 20:26:33 2023 -19.12882 -19.12402 -19.12382 -19.12260 -19.12148 -19.12117 -19.11244 -1.02597 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99176 -0.53918 -0.53454 -0.53186 -0.53125 -0.52945 -0.52759 -0.52077 -0.43667 -0.42496 -0.41273 -0.39854 -0.39150 -0.38638 -0.36948 -0.32967 -0.32579 -0.32340 -0.32249 -0.32081 -0.31982 -0.31530 0.00731 0.03738 0.04706 0.06948 0.07650 0.08426 0.10671 0.11266 0.11710 0.12445 0.13178 0.14916 0.15007 0.15254 0.15910 0.16795 0.17477 0.17947 0.19255 0.19786 0.20314 0.21420 0.21606 0.22749 0.23174 0.23729 0.25284 0.25671 0.27009 0.27045 0.27475 0.28208 0.29309 0.29776 0.30263 0.33068 0.33638 0.35157 0.36175 0.37540 0.45819 0.46524 0.48890 0.50479 0.51134 0.52016 0.52852 0.54878 0.56340 0.58349 0.59105 0.61634 0.61895 0.63831 0.65155 0.65986 0.90624 0.93999 0.95042 0.96211 0.97714 0.98181 0.99613 1.00121 1.00840 1.01505 1.02234 1.04742 1.05222 1.06409 1.07280 1.09390 1.09724 1.09818 1.10987 1.12295 1.12427 1.21002 1.23894 1.24332 1.27242 1.27317 1.28909 1.29817 1.30328 1.30850 1.33058 1.33431 1.35542 1.37183 1.37610 1.38937 1.39697 1.42333 1.43105 1.44481 1.46337 1.55296 1.55746 1.59256 1.59713 1.60533 1.61450 1.63293 1.65571 1.68512 1.70791 1.75801 1.77370 1.78036 1.80534 1.81631 2.02060 2.02301 2.02912 2.03509 2.03799 2.05215 2.22693 2.27538 2.28996 2.30201 2.32187 2.34311 2.37512 2.42116 2.56290 2.56359 2.58266 2.58682 2.59102 2.59664 2.69418 2.70588 2.70957 2.72634 2.75239 2.77425 2.78671 2.81725 3.07138 3.07608 3.08160 3.09877 3.09985 3.10655 3.11921 3.12254 3.12809 3.13442 3.15905 3.16082 3.17922 3.18481 3.29297 3.29485 3.30539 3.31942 3.32774 3.33797 3.36398 3.65025 3.68057 3.69504 3.70723 3.71979 3.73907 3.74975 3.88442 3.89167 3.89908 3.91365 3.91575 3.92488 3.94391 4.98468 4.98965 4.99330 5.00286 5.00875 5.02463 5.03374 5.35585 5.38226 5.39429 5.40236 5.41211 5.43337 5.48009 5.64817 5.65633 5.65895 5.66261 5.67185 5.67367 5.74432 49.86515 49.87204 49.89224 49.89786 49.91549 49.91952 49.94853 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 -0.806031 0.402370 0.408872 0.332758 -0.724961 0.411637 -0.761411 0.318916 0.310271 0.446166 -0.780502 0.453023 -0.748068 0.435883 0.314156 -0.737109 0.320603 0.419656 -0.766785 0.429021 0.321536 -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 0.005211 -0.003053 0.003670 0.005279 0.001971 0.003150 -0.016228 -0.00000 1.41632758e-01 9.99011005e-01 6.00705465e-01 7.79014246e+01 2.20346843e-01 7.71933758e+01 4.94344231e-01 8.00602946e-01 7.05909017e+01 -0.0009 0.0006 0.0009 3.5152 11.1699 15.7157 23.0198 24.7096 39.6872 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 21.9552 24.3265 39.6783 45.5882 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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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; 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/ CONF132 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 35 365.3433061641 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) -0.0155557506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979684 0.000000 0.980124 1.543725 0.000000 3.392589 2.435687 3.783602 0.000000 2.810741 3.101742 1.838845 4.773955 0.000000 2.983973 2.955569 2.138391 4.191268 0.984220 0.000000 4.376321 4.134239 5.024687 4.875431 6.414236 6.236236 0.000000 4.649062 4.415527 5.422191 5.031848 6.966760 6.825305 0.965041 0.000000 3.289964 3.655711 2.353255 5.437794 0.965000 1.548041 6.420812 7.057696 0.000000 3.637440 3.573915 4.259850 4.794772 5.680107 5.618832 0.986525 1.550752 5.657198 0.000000 2.791884 1.817282 3.113071 0.965052 4.092553 3.507070 4.303548 4.610947 4.657901 4.131124 0.000000 3.284264 2.365995 3.686932 1.563288 4.710550 4.114938 3.599476 3.955034 5.128490 3.607401 0.989233 0.000000 4.493042 3.736672 4.951209 3.150330 5.976358 5.404912 2.738785 3.186334 6.182420 3.172357 2.712970 1.724806 0.000000 4.273287 3.676827 4.819197 3.650745 6.009276 5.578091 1.752633 2.263988 6.141067 2.256395 3.125918 2.217651 0.986649 0.000000 4.909802 4.194901 5.211141 3.720710 5.984103 5.352518 3.149927 3.783376 6.080052 3.548909 3.169316 2.244269 0.965196 1.551086 0.000000 3.761599 3.241982 3.265588 3.351775 2.759854 1.782683 6.106563 6.710521 3.193775 5.746065 2.764837 3.267579 4.524613 4.990546 4.375278 0.000000 4.406249 3.860115 3.905448 3.576583 3.260561 2.323352 6.941416 7.494032 3.805195 6.613140 3.225106 3.831478 5.174564 5.734625 5.057210 0.965005 0.000000 3.254459 2.549017 3.002907 2.390054 3.084177 2.219486 5.427154 5.951124 3.613348 5.124729 1.788475 2.351880 3.765971 4.250287 3.779208 0.982758 1.548744 0.000000 2.724490 3.118612 3.169342 5.110118 4.538452 4.748311 2.737482 3.170197 4.429225 1.752724 4.346861 4.184229 4.356208 3.631934 4.633367 5.406733 6.289377 4.960655 0.000000 1.736276 2.210677 2.242732 4.390837 3.779110 3.993491 3.185084 3.556855 3.835893 2.264565 3.649457 3.681579 4.237437 3.678129 4.581947 4.713647 5.542795 4.240519 0.988989 0.000000 3.144254 3.690309 3.650964 5.751968 5.089832 5.429280 3.226189 3.435937 4.993498 2.278958 5.069163 4.960535 5.146965 4.367098 5.500791 6.229238 7.080233 5.772264 0.965015 1.553532 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:-.6774,-1.2948,1.1113;-.538,-.3257,1.1466;-1.4933,-1.3967,.5777;-.4161,2.015,1.8089;-3.0215,-1.2935,-.4397;-2.9237,-.3271,-.598;3.3079,-.2564,-.3689;3.8215,-.3307,.4448;-2.8774,-1.706,-1.3001;2.6493,-.9897,-.3276;-.3819,1.4794,1.0068;.4506,1.7359,.5381;1.9013,2.0931,-.3238;2.4201,1.2547,-.3604;1.6932,2.3032,-1.2426;-2.5563,1.4144,-.6997;-3.2714,1.956,-.3441;-1.8118,1.5189,-.0668;1.4172,-2.236,-.3549;.6516,-1.9234,.1876;1.7323,-3.0347,.0855; 1.3538708 0.7709916 0.5588260 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= 4.31D-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 -535.358561466289 -535.358561466 1 5.335127959761e+02 -1.997015910585e+03 5.628073944808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT47.300S Mon Apr 24 20:26:39 2023 -19.12882 -19.12402 -19.12382 -19.12260 -19.12148 -19.12117 -19.11244 -1.02597 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99176 -0.53918 -0.53454 -0.53186 -0.53125 -0.52945 -0.52759 -0.52077 -0.43667 -0.42496 -0.41273 -0.39854 -0.39150 -0.38638 -0.36948 -0.32967 -0.32579 -0.32340 -0.32249 -0.32081 -0.31982 -0.31530 0.00731 0.03738 0.04706 0.06948 0.07650 0.08426 0.10671 0.11266 0.11710 0.12445 0.13178 0.14916 0.15007 0.15254 0.15910 0.16795 0.17477 0.17947 0.19255 0.19786 0.20314 0.21420 0.21606 0.22749 0.23174 0.23729 0.25284 0.25671 0.27009 0.27045 0.27475 0.28208 0.29309 0.29776 0.30263 0.33068 0.33638 0.35157 0.36175 0.37540 0.45819 0.46524 0.48890 0.50479 0.51134 0.52016 0.52852 0.54878 0.56340 0.58349 0.59105 0.61634 0.61895 0.63831 0.65155 0.65986 0.90624 0.93999 0.95042 0.96211 0.97714 0.98181 0.99613 1.00121 1.00840 1.01505 1.02234 1.04742 1.05222 1.06409 1.07280 1.09390 1.09724 1.09818 1.10987 1.12295 1.12427 1.21002 1.23894 1.24332 1.27242 1.27317 1.28909 1.29817 1.30328 1.30850 1.33058 1.33431 1.35542 1.37183 1.37610 1.38937 1.39697 1.42333 1.43105 1.44481 1.46337 1.55296 1.55746 1.59256 1.59713 1.60533 1.61450 1.63293 1.65571 1.68512 1.70791 1.75801 1.77370 1.78036 1.80534 1.81631 2.02060 2.02301 2.02912 2.03509 2.03799 2.05215 2.22693 2.27538 2.28996 2.30201 2.32187 2.34311 2.37512 2.42116 2.56290 2.56359 2.58266 2.58682 2.59102 2.59664 2.69418 2.70588 2.70957 2.72634 2.75239 2.77425 2.78671 2.81725 3.07138 3.07608 3.08160 3.09877 3.09985 3.10655 3.11921 3.12254 3.12809 3.13442 3.15905 3.16082 3.17922 3.18481 3.29297 3.29485 3.30539 3.31942 3.32774 3.33797 3.36398 3.65025 3.68057 3.69504 3.70723 3.71979 3.73907 3.74975 3.88442 3.89167 3.89908 3.91365 3.91575 3.92488 3.94391 4.98468 4.98965 4.99330 5.00286 5.00875 5.02463 5.03374 5.35585 5.38226 5.39429 5.40236 5.41211 5.43337 5.48009 5.64817 5.65633 5.65895 5.66261 5.67185 5.67367 5.74432 49.86515 49.87204 49.89224 49.89786 49.91549 49.91952 49.94853 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 -0.806031 0.402370 0.408872 0.332758 -0.724961 0.411637 -0.761411 0.318916 0.310271 0.446166 -0.780502 0.453023 -0.748068 0.435883 0.314156 -0.737109 0.320603 0.419656 -0.766785 0.429021 0.321536 -0.00000 0.3600 2.5392 1.5268 2.9847 -48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408 -3.7500 4.3710 -0.6210 -13.0644 8.2581 4.2408 8.2664 -11.4165 0.0160 -4.4661 12.0960 22.6366 -0.1250 17.0223 4.3907 -30.7543 -1403.4205 -653.5638 -173.4880 -179.1036 128.7000 -112.9768 -0.0535 8.6130 33.6598 -323.7024 -256.5150 -134.0760 8.4164 9.1457 27.4787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3585615 RMSD=5.566e-10 Dipole=0.3206859,-0.9001084,-0.6825651 Quadrupole=2.4402849,3.1651055,-5.6053904,-6.9493713,8.1344485,3.6186094 PG=C01 [X(H14O7)] 0 -1.5645709649 -0.412257071 0.8900043869 0 -0.8974633057 -0.889055353 0.3538975197 0 -1.1467622343 -0.3356752048 1.7733017284 0 0.376491669 -2.5532563296 -0.8870885916 0 -0.1355370048 -0.3351016939 3.3091316523 0 0.6631280886 -0.6892243863 2.8558988746 0 -0.5460978474 1.8788116475 -2.6969028407 0 -1.2222826359 1.5588566973 -3.3065804379 0 0.0946251793 0.5689117811 3.5561330087 0 -0.9964789382 1.9446732877 -1.8216598521 0 0.4974657947 -1.6750655068 -0.5056803302 0 0.843263358 -1.1022424857 -1.2342947676 0 1.409020501 -0.023903239 -2.4557929533 0 0.7217131345 0.6774201965 -2.551868684 0 2.199277417 0.4359024642 -2.1464784095 0 1.948535372 -1.3749753769 1.828557042 0 2.2442772527 -2.236737073 2.1465791832 0 1.4807186686 -1.5563576512 0.9835356869 0 -1.6782543479 2.0766559425 -0.2123728822 0 -1.6641290277 1.1788681009 0.202207765 0 -2.6105015527 2.3218582654 -0.2575905613 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; 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/ CONF132 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 35 365.3433061641 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) -0.0155557506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979684 0.000000 0.980124 1.543725 0.000000 3.392589 2.435687 3.783602 0.000000 2.810741 3.101742 1.838845 4.773955 0.000000 2.983973 2.955569 2.138391 4.191268 0.984220 0.000000 4.376321 4.134239 5.024687 4.875431 6.414236 6.236236 0.000000 4.649062 4.415527 5.422191 5.031848 6.966760 6.825305 0.965041 0.000000 3.289964 3.655711 2.353255 5.437794 0.965000 1.548041 6.420812 7.057696 0.000000 3.637440 3.573915 4.259850 4.794772 5.680107 5.618832 0.986525 1.550752 5.657198 0.000000 2.791884 1.817282 3.113071 0.965052 4.092553 3.507070 4.303548 4.610947 4.657901 4.131124 0.000000 3.284264 2.365995 3.686932 1.563288 4.710550 4.114938 3.599476 3.955034 5.128490 3.607401 0.989233 0.000000 4.493042 3.736672 4.951209 3.150330 5.976358 5.404912 2.738785 3.186334 6.182420 3.172357 2.712970 1.724806 0.000000 4.273287 3.676827 4.819197 3.650745 6.009276 5.578091 1.752633 2.263988 6.141067 2.256395 3.125918 2.217651 0.986649 0.000000 4.909802 4.194901 5.211141 3.720710 5.984103 5.352518 3.149927 3.783376 6.080052 3.548909 3.169316 2.244269 0.965196 1.551086 0.000000 3.761599 3.241982 3.265588 3.351775 2.759854 1.782683 6.106563 6.710521 3.193775 5.746065 2.764837 3.267579 4.524613 4.990546 4.375278 0.000000 4.406249 3.860115 3.905448 3.576583 3.260561 2.323352 6.941416 7.494032 3.805195 6.613140 3.225106 3.831478 5.174564 5.734625 5.057210 0.965005 0.000000 3.254459 2.549017 3.002907 2.390054 3.084177 2.219486 5.427154 5.951124 3.613348 5.124729 1.788475 2.351880 3.765971 4.250287 3.779208 0.982758 1.548744 0.000000 2.724490 3.118612 3.169342 5.110118 4.538452 4.748311 2.737482 3.170197 4.429225 1.752724 4.346861 4.184229 4.356208 3.631934 4.633367 5.406733 6.289377 4.960655 0.000000 1.736276 2.210677 2.242732 4.390837 3.779110 3.993491 3.185084 3.556855 3.835893 2.264565 3.649457 3.681579 4.237437 3.678129 4.581947 4.713647 5.542795 4.240519 0.988989 0.000000 3.144254 3.690309 3.650964 5.751968 5.089832 5.429280 3.226189 3.435937 4.993498 2.278958 5.069163 4.960535 5.146965 4.367098 5.500791 6.229238 7.080233 5.772264 0.965015 1.553532 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:-.6774,-1.2948,1.1113;-.538,-.3257,1.1466;-1.4933,-1.3967,.5777;-.4161,2.015,1.8089;-3.0215,-1.2935,-.4397;-2.9237,-.3271,-.598;3.3079,-.2564,-.3689;3.8215,-.3307,.4448;-2.8774,-1.706,-1.3001;2.6493,-.9897,-.3276;-.3819,1.4794,1.0068;.4506,1.7359,.5381;1.9013,2.0931,-.3238;2.4201,1.2547,-.3604;1.6932,2.3032,-1.2426;-2.5563,1.4144,-.6997;-3.2714,1.956,-.3441;-1.8118,1.5189,-.0668;1.4172,-2.236,-.3549;.6516,-1.9234,.1876;1.7323,-3.0347,.0855; 1.3538708 0.7709916 0.5588260 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= 4.31D-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 -535.358561466289 -535.358561466 1 5.335127959761e+02 -1.997015910585e+03 5.628073944808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.8770 157.40 0.0266 0.000 35 36 0.68775 -535.069086633 2 Singlet-A 7.9896 155.18 0.0070 0.000 34 36 0.65164 34 37 -0.14660 3 Singlet-A 8.0149 154.69 0.0080 0.000 29 36 -0.12830 31 36 -0.10817 32 36 0.54365 32 37 0.13482 33 36 -0.34031 4 Singlet-A 8.0571 153.88 0.0600 0.000 32 36 0.34974 33 36 0.54347 33 37 0.14578 34 36 -0.12603 5 Singlet-A 8.0845 153.36 0.1090 0.000 30 36 0.10453 31 36 0.64698 31 37 -0.15367 34 38 -0.11728 6 Singlet-A 8.1276 152.55 0.2096 0.000 30 36 0.64775 30 37 -0.13028 7 Singlet-A 8.2123 150.97 0.1382 0.000 29 36 0.66523 32 36 0.10412 32 37 0.10024 8 Singlet-A 8.8207 140.56 0.0158 0.000 33 36 -0.16874 33 37 0.15648 33 38 -0.11950 35 37 0.62491 9 Singlet-A 8.9063 139.21 0.0147 0.000 34 36 0.20250 34 37 0.57310 34 38 0.22013 10 Singlet-A 8.9255 138.91 0.0071 0.000 33 36 -0.15308 33 37 0.51781 33 38 -0.15730 33 39 -0.12084 34 37 -0.11813 35 37 -0.26853 35 38 -0.19377 11 Singlet-A 8.9736 138.16 0.0141 0.000 31 36 0.10743 32 36 -0.16681 32 37 0.62072 32 40 0.14835 12 Singlet-A 8.9862 137.97 0.0325 0.000 30 37 -0.14002 31 36 0.18060 31 37 0.51550 31 38 0.14314 32 36 0.10740 33 37 -0.10060 34 38 0.16609 35 38 -0.21234 13 Singlet-A 9.0433 137.10 0.0322 0.000 31 37 0.15613 31 38 0.10791 33 37 0.14736 33 38 -0.11416 34 38 0.19222 35 38 0.60318 14 Singlet-A 9.0929 136.35 0.0053 0.000 28 36 0.18909 30 36 0.15451 30 37 0.54959 30 39 0.11693 31 37 0.11009 31 38 -0.10823 33 37 -0.12812 34 37 -0.11975 34 38 0.15467 15 Singlet-A 9.1595 135.36 0.0077 0.000 28 36 -0.14216 29 37 0.12278 31 37 -0.33238 31 38 0.15938 34 37 -0.24877 34 38 0.45856 16 Singlet-A 9.2109 134.61 0.0140 0.000 29 37 0.56471 31 38 -0.11109 32 37 -0.13738 32 38 0.15454 33 37 0.12961 33 38 0.22158 17 Singlet-A 9.2301 134.33 0.0268 0.000 28 36 0.12237 29 37 -0.23482 30 37 -0.13693 30 38 -0.10165 31 38 -0.14955 32 38 -0.12358 33 37 0.21981 33 38 0.50816 18 Singlet-A 9.2559 133.95 0.0150 0.000 30 37 0.23149 30 38 0.24332 31 38 0.44172 32 38 -0.12505 33 37 0.11492 33 38 0.19418 34 37 -0.10395 34 38 -0.21642 19 Singlet-A 9.2760 133.66 0.0136 0.000 29 37 -0.18927 29 38 -0.24008 29 39 -0.10481 30 38 0.12044 32 38 0.54773 32 39 0.13376 33 38 0.10119 20 Singlet-A 9.3366 132.79 0.0142 0.000 28 36 0.38626 29 37 0.15014 29 38 -0.27003 30 37 -0.12207 30 38 0.40811 32 38 -0.14638 PT1465.700S Mon Apr 24 20:29:44 2023 -19.12882 -19.12402 -19.12382 -19.12260 -19.12148 -19.12117 -19.11244 -1.02597 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99176 -0.53918 -0.53454 -0.53186 -0.53125 -0.52945 -0.52759 -0.52077 -0.43667 -0.42496 -0.41273 -0.39854 -0.39150 -0.38638 -0.36948 -0.32967 -0.32579 -0.32340 -0.32249 -0.32081 -0.31982 -0.31530 0.00731 0.03738 0.04706 0.06948 0.07650 0.08426 0.10671 0.11266 0.11710 0.12445 0.13178 0.14916 0.15007 0.15254 0.15910 0.16795 0.17477 0.17947 0.19255 0.19786 0.20314 0.21420 0.21606 0.22749 0.23174 0.23729 0.25284 0.25671 0.27009 0.27045 0.27475 0.28208 0.29309 0.29776 0.30263 0.33068 0.33638 0.35157 0.36175 0.37540 0.45819 0.46524 0.48890 0.50479 0.51134 0.52016 0.52852 0.54878 0.56340 0.58349 0.59105 0.61634 0.61895 0.63831 0.65155 0.65986 0.90624 0.93999 0.95042 0.96211 0.97714 0.98181 0.99613 1.00121 1.00840 1.01505 1.02234 1.04742 1.05222 1.06409 1.07280 1.09390 1.09724 1.09818 1.10987 1.12295 1.12427 1.21002 1.23894 1.24332 1.27242 1.27317 1.28909 1.29817 1.30328 1.30850 1.33058 1.33431 1.35542 1.37183 1.37610 1.38937 1.39697 1.42333 1.43105 1.44481 1.46337 1.55296 1.55746 1.59256 1.59713 1.60533 1.61450 1.63293 1.65571 1.68512 1.70791 1.75801 1.77370 1.78036 1.80534 1.81631 2.02060 2.02301 2.02912 2.03509 2.03799 2.05215 2.22693 2.27538 2.28996 2.30201 2.32187 2.34311 2.37512 2.42116 2.56290 2.56359 2.58266 2.58682 2.59102 2.59664 2.69418 2.70588 2.70957 2.72634 2.75239 2.77425 2.78671 2.81725 3.07138 3.07608 3.08160 3.09877 3.09985 3.10655 3.11921 3.12254 3.12809 3.13442 3.15905 3.16082 3.17922 3.18481 3.29297 3.29485 3.30539 3.31942 3.32774 3.33797 3.36398 3.65025 3.68057 3.69504 3.70723 3.71979 3.73907 3.74975 3.88442 3.89167 3.89908 3.91365 3.91575 3.92488 3.94391 4.98468 4.98965 4.99330 5.00286 5.00875 5.02463 5.03374 5.35585 5.38226 5.39429 5.40236 5.41211 5.43337 5.48009 5.64817 5.65633 5.65895 5.66261 5.67185 5.67367 5.74432 49.86515 49.87204 49.89224 49.89786 49.91549 49.91952 49.94853 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 -0.806031 0.402370 0.408872 0.332758 -0.724961 0.411637 -0.761411 0.318916 0.310271 0.446166 -0.780502 0.453023 -0.748068 0.435883 0.314156 -0.737109 0.320603 0.419656 -0.766785 0.429021 0.321536 -0.00000 0.3600 2.5392 1.5268 2.9847 -48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408 -3.7500 4.3710 -0.6210 -13.0644 8.2581 4.2408 8.2664 -11.4165 0.0160 -4.4661 12.0960 22.6366 -0.1250 17.0223 4.3907 -30.7543 -1403.4205 -653.5638 -173.4880 -179.1036 128.7000 -112.9768 -0.0535 8.6130 33.6598 -323.7024 -256.5150 -134.0760 8.4164 9.1457 27.4787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3585615 RMSD=5.566e-10 PG=C01 [X(H14O7)] 0 -1.5645709649 -0.412257071 0.8900043869 0 -0.8974633057 -0.889055353 0.3538975197 0 -1.1467622343 -0.3356752048 1.7733017284 0 0.376491669 -2.5532563296 -0.8870885916 0 -0.1355370048 -0.3351016939 3.3091316523 0 0.6631280886 -0.6892243863 2.8558988746 0 -0.5460978474 1.8788116475 -2.6969028407 0 -1.2222826359 1.5588566973 -3.3065804379 0 0.0946251793 0.5689117811 3.5561330087 0 -0.9964789382 1.9446732877 -1.8216598521 0 0.4974657947 -1.6750655068 -0.5056803302 0 0.843263358 -1.1022424857 -1.2342947676 0 1.409020501 -0.023903239 -2.4557929533 0 0.7217131345 0.6774201965 -2.551868684 0 2.199277417 0.4359024642 -2.1464784095 0 1.948535372 -1.3749753769 1.828557042 0 2.2442772527 -2.236737073 2.1465791832 0 1.4807186686 -1.5563576512 0.9835356869 0 -1.6782543479 2.0766559425 -0.2123728822 0 -1.6641290277 1.1788681009 0.202207765 0 -2.6105015527 2.3218582654 -0.2575905613 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-1.5646,-.4123,.89;-.8975,-.8891,.3539;-1.1468,-.3357,1.7733;.3765,-2.5533,-.8871;-.1355,-.3351,3.3091;.6631,-.6892,2.8559;-.5461,1.8788,-2.6969;-1.2223,1.5589,-3.3066;.0946,.5689,3.5561;-.9965,1.9447,-1.8217;.4975,-1.6751,-.5057;.8433,-1.1022,-1.2343;1.409,-.0239,-2.4558;.7217,.6774,-2.5519;2.1993,.4359,-2.1465;1.9485,-1.375,1.8286;2.2443,-2.2367,2.1466;1.4807,-1.5564,.9835;-1.6783,2.0767,-.2124;-1.6641,1.1789,.2022;-2.6105,2.3219,-.2576; 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/ CONF132 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 35 365.3433061641 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) -0.0155557506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979684 0.000000 0.980124 1.543725 0.000000 3.392589 2.435687 3.783602 0.000000 2.810741 3.101742 1.838845 4.773955 0.000000 2.983973 2.955569 2.138391 4.191268 0.984220 0.000000 4.376321 4.134239 5.024687 4.875431 6.414236 6.236236 0.000000 4.649062 4.415527 5.422191 5.031848 6.966760 6.825305 0.965041 0.000000 3.289964 3.655711 2.353255 5.437794 0.965000 1.548041 6.420812 7.057696 0.000000 3.637440 3.573915 4.259850 4.794772 5.680107 5.618832 0.986525 1.550752 5.657198 0.000000 2.791884 1.817282 3.113071 0.965052 4.092553 3.507070 4.303548 4.610947 4.657901 4.131124 0.000000 3.284264 2.365995 3.686932 1.563288 4.710550 4.114938 3.599476 3.955034 5.128490 3.607401 0.989233 0.000000 4.493042 3.736672 4.951209 3.150330 5.976358 5.404912 2.738785 3.186334 6.182420 3.172357 2.712970 1.724806 0.000000 4.273287 3.676827 4.819197 3.650745 6.009276 5.578091 1.752633 2.263988 6.141067 2.256395 3.125918 2.217651 0.986649 0.000000 4.909802 4.194901 5.211141 3.720710 5.984103 5.352518 3.149927 3.783376 6.080052 3.548909 3.169316 2.244269 0.965196 1.551086 0.000000 3.761599 3.241982 3.265588 3.351775 2.759854 1.782683 6.106563 6.710521 3.193775 5.746065 2.764837 3.267579 4.524613 4.990546 4.375278 0.000000 4.406249 3.860115 3.905448 3.576583 3.260561 2.323352 6.941416 7.494032 3.805195 6.613140 3.225106 3.831478 5.174564 5.734625 5.057210 0.965005 0.000000 3.254459 2.549017 3.002907 2.390054 3.084177 2.219486 5.427154 5.951124 3.613348 5.124729 1.788475 2.351880 3.765971 4.250287 3.779208 0.982758 1.548744 0.000000 2.724490 3.118612 3.169342 5.110118 4.538452 4.748311 2.737482 3.170197 4.429225 1.752724 4.346861 4.184229 4.356208 3.631934 4.633367 5.406733 6.289377 4.960655 0.000000 1.736276 2.210677 2.242732 4.390837 3.779110 3.993491 3.185084 3.556855 3.835893 2.264565 3.649457 3.681579 4.237437 3.678129 4.581947 4.713647 5.542795 4.240519 0.988989 0.000000 3.144254 3.690309 3.650964 5.751968 5.089832 5.429280 3.226189 3.435937 4.993498 2.278958 5.069163 4.960535 5.146965 4.367098 5.500791 6.229238 7.080233 5.772264 0.965015 1.553532 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:-.6774,-1.2948,1.1113;-.538,-.3257,1.1466;-1.4933,-1.3967,.5777;-.4161,2.015,1.8089;-3.0215,-1.2935,-.4397;-2.9237,-.3271,-.598;3.3079,-.2564,-.3689;3.8215,-.3307,.4448;-2.8774,-1.706,-1.3001;2.6493,-.9897,-.3276;-.3819,1.4794,1.0068;.4506,1.7359,.5381;1.9013,2.0931,-.3238;2.4201,1.2547,-.3604;1.6932,2.3032,-1.2426;-2.5563,1.4144,-.6997;-3.2714,1.956,-.3441;-1.8118,1.5189,-.0668;1.4172,-2.236,-.3549;.6516,-1.9234,.1876;1.7323,-3.0347,.0855; 1.3538708 0.7709916 0.5588260 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.76D-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 -535.364052057763 -535.377316693760 -0.013264635996 -535.377375109246 -0.000058415486 -535.377386479243 -0.000011369998 -535.377393038927 -0.000006559684 -535.377393084170 -0.000000045243 -535.377393091495 -0.000000007325 -535.377393091790 -0.000000000296 -535.377393092 8 5.334675917512e+02 -1.997125040130e+03 5.629428966246e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT472.800S Mon Apr 24 20:30:43 2023 -19.12857 -19.12387 -19.12359 -19.12239 -19.12129 -19.12096 -19.11238 -1.02512 -1.01719 -1.01403 -1.00801 -1.00404 -0.99733 -0.99075 -0.53823 -0.53348 -0.53078 -0.53017 -0.52836 -0.52647 -0.51979 -0.43669 -0.42506 -0.41294 -0.39868 -0.39172 -0.38672 -0.36978 -0.32998 -0.32602 -0.32367 -0.32275 -0.32105 -0.32015 -0.31559 0.00606 0.03609 0.04544 0.06769 0.07468 0.08246 0.10491 0.11125 0.11633 0.12371 0.13081 0.14787 0.14869 0.15119 0.15720 0.16682 0.17298 0.17798 0.19059 0.19622 0.20093 0.21046 0.21411 0.22438 0.22895 0.23388 0.25086 0.25350 0.26335 0.26690 0.27262 0.27760 0.29040 0.29472 0.30017 0.32182 0.32617 0.34205 0.35075 0.35875 0.43512 0.44964 0.47083 0.48254 0.49215 0.49817 0.50827 0.51643 0.52265 0.52745 0.54570 0.55557 0.55786 0.57024 0.58316 0.58619 0.61207 0.62012 0.63073 0.64516 0.66170 0.67722 0.68767 0.71826 0.72556 0.73350 0.73907 0.76470 0.77260 0.78330 0.79413 0.80316 0.81765 0.82859 0.83549 0.84296 0.84706 0.85502 0.86400 0.86715 0.88096 0.89892 0.91032 0.91213 0.92851 0.93177 0.94203 0.96527 0.97048 0.97991 1.00012 1.00855 1.01709 1.02998 1.03732 1.04332 1.04819 1.05814 1.06141 1.07607 1.09074 1.09486 1.09938 1.10278 1.11773 1.12885 1.13345 1.14695 1.16510 1.17543 1.18244 1.19345 1.20032 1.21695 1.24092 1.24845 1.27139 1.27264 1.29092 1.29268 1.30775 1.32638 1.34434 1.35148 1.36519 1.39894 1.41879 1.42439 1.48079 1.48704 1.51205 1.52402 1.54894 1.55375 1.56476 1.57827 1.58002 1.58778 1.60515 1.61930 1.63449 1.63774 1.65465 1.70955 1.71974 1.78030 1.80120 1.83387 1.86196 1.88137 1.90070 1.96160 2.06591 2.10978 2.15918 2.20849 2.21847 2.23208 2.25239 2.25761 2.38581 2.66519 2.70002 2.70657 2.72905 2.74215 2.75145 2.77117 2.78372 2.79010 2.81183 2.84205 2.85477 2.87837 2.93751 3.04769 3.08951 3.11761 3.12583 3.14051 3.15382 3.16044 3.19002 3.20734 3.22090 3.25790 3.26744 3.28961 3.29776 3.30201 3.31735 3.35582 3.36046 3.37934 3.39679 3.40388 3.41548 3.43622 3.44224 3.46061 3.46770 3.48094 3.48968 3.50279 3.52109 3.53311 3.57020 3.58771 3.59297 3.62553 3.76744 3.77993 3.79125 3.80211 3.81220 3.84967 3.96506 4.00589 4.00858 4.02351 4.02463 4.03553 4.04318 4.12326 4.14796 4.15759 4.18007 4.20875 4.22806 4.25376 4.28095 4.28938 4.30008 4.31796 4.32932 4.33686 4.34503 4.37186 4.62192 4.62777 4.63652 4.64823 4.65259 4.66517 4.76160 4.82260 4.83170 4.84584 4.85322 4.86037 4.87652 4.90147 5.01574 5.04973 5.05442 5.06783 5.09004 5.09894 5.13314 5.13579 5.14162 5.14896 5.16236 5.18067 5.21541 5.25940 5.26969 5.27546 5.28287 5.28924 5.29069 5.31841 5.33375 5.36554 5.37315 5.37716 5.39546 5.40073 5.41832 5.43078 5.43672 5.45313 5.45826 5.46618 5.47663 5.48933 5.56391 5.57474 5.57790 5.57963 5.58378 5.58662 5.59124 5.60562 5.61979 5.65228 5.67955 5.69035 5.70584 5.71235 5.73775 5.77567 5.77962 5.80187 5.83074 5.89491 5.92969 5.94243 6.91326 6.93095 6.95005 6.97173 6.97918 6.98823 6.99505 7.00713 7.01231 7.02535 7.05416 7.07523 7.07863 7.14066 14.35905 14.37414 14.38442 14.38837 14.39026 14.39219 14.39542 14.39636 14.39787 14.40163 14.41102 14.41606 14.42341 14.43366 14.44327 14.44406 14.45035 14.45671 14.45808 14.46971 14.49228 14.66088 14.66279 14.66641 14.66714 14.67605 14.68101 14.68613 15.05549 15.05799 15.06108 15.06389 15.06644 15.07035 15.08257 49.99935 50.00457 50.00857 50.01035 50.01256 50.03329 50.07797 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 -0.907674 0.462451 0.452428 0.293920 -0.778608 0.494000 -0.806329 0.297832 0.285140 0.508165 -0.796506 0.512061 -0.797785 0.502793 0.292218 -0.800448 0.297693 0.497218 -0.821867 0.512239 0.301062 -0.00000 0.3666 2.4766 1.4567 2.8965 -48.3670 -40.4780 -45.3673 -12.4310 7.8750 4.1322 -3.6296 4.2594 -0.6298 -12.4310 7.8750 4.1322 8.0386 -11.2444 -0.0323 -4.4439 11.6741 21.8572 0.0029 16.5757 4.4645 -29.4054 -1390.0730 -650.8604 -171.3952 -171.6608 123.3230 -108.0047 0.1997 8.1191 32.7182 -320.5593 -254.6620 -132.3614 7.7807 8.9175 26.3455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3773931 RMSD=7.896e-09 Dipole=0.3200148,-0.8659641,-0.6680923 Quadrupole=2.2825342,3.0554104,-5.3379445,-6.6672126,7.7206253,3.5101781 PG=C01 [X(H14O7)] 0 -1.5645709649 -0.412257071 0.8900043869 0 -0.8974633057 -0.889055353 0.3538975197 0 -1.1467622343 -0.3356752048 1.7733017284 0 0.376491669 -2.5532563296 -0.8870885916 0 -0.1355370048 -0.3351016939 3.3091316523 0 0.6631280886 -0.6892243863 2.8558988746 0 -0.5460978474 1.8788116475 -2.6969028407 0 -1.2222826359 1.5588566973 -3.3065804379 0 0.0946251793 0.5689117811 3.5561330087 0 -0.9964789382 1.9446732877 -1.8216598521 0 0.4974657947 -1.6750655068 -0.5056803302 0 0.843263358 -1.1022424857 -1.2342947676 0 1.409020501 -0.023903239 -2.4557929533 0 0.7217131345 0.6774201965 -2.551868684 0 2.199277417 0.4359024642 -2.1464784095 0 1.948535372 -1.3749753769 1.828557042 0 2.2442772527 -2.236737073 2.1465791832 0 1.4807186686 -1.5563576512 0.9835356869 0 -1.6782543479 2.0766559425 -0.2123728822 0 -1.6641290277 1.1788681009 0.202207765 0 -2.6105015527 2.3218582654 -0.2575905613