Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF128 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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2084,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071500/Gau-24533.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071500/" 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/ CONF128 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 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9853 0.9856 1.7527 1.7596 1.7494 1.7477 0.9838 1.7545 0.984 0.9622 1.7485 1.752 0.9836 0.9621 0.9623 0.9835 0.9624 1.7575 0.962 0.9828 0.9622 0.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 8 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 3 3 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 20 21 21 105.3284 106.0914 98.0323 97.576 108.8041 137.8743 104.6205 97.3295 103.8872 97.7879 104.5252 104.6475 96.6332 105.6817 104.6141 97.6462 104.258 104.4327 104.2337 96.7535 104.5752 102.8755 97.5005 104.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 1 13 1 5 1 1 11 5 1 13 1 5 2 3 4 6 8 14 18 21 2 3 4 6 8 14 18 21 11 19 13 7 7 16 16 19 11 19 13 7 7 16 16 19 14 6 18 3 21 2 4 8 14 6 18 3 21 2 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6749 172.4818 172.7296 171.8539 173.1798 171.8529 172.5041 179.9479 178.6703 179.2544 179.4397 180.1892 180.2065 180.361 179.1128 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 D39 D40 2 2 3 3 18 18 3 3 8 8 18 18 2 2 3 3 8 8 2 2 8 8 18 18 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 6 10 6 10 6 10 4 12 4 12 4 12 14 17 14 17 14 17 20 21 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 18 105.6693 -0.2422 -1.8957 -107.8071 -128.5634 125.5252 -106.0224 147.432 149.2059 42.6603 4.8236 -101.722 -5.2466 100.0243 103.0169 -151.7121 -127.6339 -22.3629 0.4461 -105.7457 108.0905 1.8988 -105.8394 147.9688 106.0856 -147.2066 0.7843 107.4922 -1.1021 -105.3651 -107.495 148.2421 -4.9811 101.3615 101.929 -151.7285 -101.0909 5.2234 153.1284 -100.5573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 364.8516977459 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00063 0.00142 0.00217 0.00275 0.00363 0.00526 0.00655 0.00882 0.01163 0.01237 0.01342 0.01536 0.01583 0.01717 0.02049 0.02610 0.03616 0.04235 0.04518 0.04623 0.04629 0.04819 0.04921 0.05183 0.05383 0.05654 0.05937 0.06105 0.06645 0.06684 0.06844 0.07003 0.07367 0.07719 0.07774 0.08268 0.08649 0.08753 0.08843 0.09158 0.12658 0.14344 0.45137 0.47632 0.47918 0.48545 0.49462 0.50277 0.50577 0.50748 0.54261 0.55004 0.55012 0.55042 0.55048 0.55300 -1.99311337e-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 D39 D40 1.85878 1.85934 3.36179 3.35648 3.39334 3.38974 1.86007 3.37590 1.86007 1.82381 3.37996 3.38161 1.86173 1.82377 1.82371 1.86022 1.82374 3.37794 1.82377 1.86192 1.82368 1.85970 1.85119 1.88876 1.72079 1.71534 1.91582 2.33450 1.83710 1.72390 1.94667 1.71328 1.93780 1.83565 1.71087 1.95068 1.83643 1.72553 1.94794 1.83768 1.93335 1.72005 1.83799 1.93461 1.71254 1.83778 2.99785 3.00073 2.99235 2.98875 2.99751 2.98912 2.99260 2.98415 3.15219 3.21098 3.12803 3.13138 3.10384 3.16765 3.17967 3.12056 1.84995 -0.12936 -0.05673 -2.03605 -2.23714 2.06673 -1.96477 2.41910 2.44319 0.54387 -0.00833 -1.90765 0.01100 1.98617 1.91986 -2.38815 -2.14683 -0.17165 0.08139 -1.82450 2.01262 0.10673 -1.81933 2.55796 2.11231 -2.27525 0.12388 2.01951 -0.13959 -2.11130 -2.04249 2.26898 0.02711 1.93320 2.01420 -2.36289 -1.93275 -0.03394 2.35933 -2.02503 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -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 0.00001 -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 0.00004 -0.00006 0.00003 -0.00005 0.00001 -0.00009 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00015 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00019 0.00013 0.00002 0.00022 -0.00018 0.00001 -0.00006 -0.00001 0.00016 -0.00002 0.00002 -0.00006 0.00009 -0.00001 0.00000 0.00009 0.00000 0.00006 0.00006 0.00000 0.00031 0.00011 0.00001 -0.00006 -0.00012 0.00010 -0.00008 -0.00007 -0.00002 -0.00013 0.00004 0.00003 0.00012 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00009 0.00006 0.00009 0.00006 -0.00013 -0.00016 -0.00011 -0.00009 -0.00009 -0.00006 0.00018 0.00021 -0.00016 -0.00010 -0.00003 0.00003 0.00019 0.00025 0.00031 0.00017 0.00010 -0.00004 -0.00003 -0.00017 -0.00007 0.00001 -0.00002 0.00006 0.00000 -0.00039 0.00002 -0.00038 -0.00020 -0.00016 -0.00011 -0.00008 0.00015 0.00019 0.00006 0.00010 -0.00000 -0.00001 0.00002 0.00005 -0.00015 -0.00011 0.00000 -0.00007 0.00000 -0.00000 -0.00004 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00004 0.00007 -0.00010 -0.00000 0.00000 0.00012 0.00000 -0.00001 0.00010 0.00001 0.00009 0.00002 0.00000 0.00005 0.00004 0.00001 0.00002 0.00013 0.00004 0.00018 -0.00021 -0.00001 -0.00004 -0.00012 0.00014 0.00003 0.00004 -0.00018 0.00004 0.00001 0.00003 -0.00001 0.00038 0.00051 0.00033 0.00046 0.00037 0.00050 0.00038 0.00035 0.00035 0.00032 0.00042 0.00039 -0.00029 -0.00020 -0.00021 -0.00012 -0.00019 -0.00010 -0.00014 -0.00020 -0.00014 -0.00020 -0.00014 -0.00020 -0.00026 -0.00025 -0.00025 -0.00024 0.00011 0.00006 0.00015 0.00010 -0.00042 -0.00039 -0.00029 -0.00026 0.00031 0.00035 0.00022 0.00025 -0.00000 -0.00001 0.00005 -0.00001 -0.00013 -0.00016 0.00001 -0.00017 0.00000 -0.00000 -0.00002 -0.00006 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00013 -0.00000 -0.00001 -0.00000 0.00000 0.00012 -0.00024 0.00013 0.00002 0.00023 -0.00020 0.00003 -0.00012 -0.00004 0.00023 -0.00012 0.00001 -0.00006 0.00021 -0.00000 -0.00001 0.00018 0.00001 0.00015 0.00008 0.00001 0.00036 0.00015 0.00002 -0.00004 0.00001 0.00013 0.00009 -0.00028 -0.00003 -0.00017 -0.00008 0.00017 0.00015 0.00003 -0.00015 0.00003 0.00000 0.00003 -0.00001 0.00048 0.00057 0.00042 0.00052 0.00024 0.00034 0.00026 0.00027 0.00026 0.00026 0.00060 0.00060 -0.00046 -0.00030 -0.00024 -0.00008 -0.00000 0.00015 0.00017 -0.00003 -0.00004 -0.00024 -0.00017 -0.00038 -0.00033 -0.00024 -0.00028 -0.00018 0.00011 -0.00033 0.00016 -0.00028 -0.00062 -0.00055 -0.00041 -0.00033 0.00046 0.00054 0.00028 0.00035 1.85878 1.85933 3.36184 3.35647 3.39321 3.38957 1.86009 3.37573 1.86007 1.82380 3.37994 3.38155 1.86172 1.82376 1.82371 1.86020 1.82374 3.37807 1.82376 1.86191 1.82367 1.85970 1.85132 1.88851 1.72092 1.71537 1.91605 2.33430 1.83712 1.72379 1.94663 1.71351 1.93769 1.83566 1.71081 1.95089 1.83642 1.72553 1.94812 1.83769 1.93350 1.72013 1.83800 1.93497 1.71270 1.83780 2.99781 3.00074 2.99248 2.98885 2.99723 2.98909 2.99243 2.98407 3.15235 3.21113 3.12806 3.13123 3.10386 3.16766 3.17970 3.12055 1.85043 -0.12878 -0.05631 -2.03553 -2.23690 2.06707 -1.96450 2.41936 2.44345 0.54413 -0.00773 -1.90705 0.01054 1.98587 1.91962 -2.38823 -2.14683 -0.17150 0.08156 -1.82454 2.01258 0.10649 -1.81950 2.55759 2.11198 -2.27549 0.12361 2.01933 -0.13947 -2.11163 -2.04233 2.26870 0.02648 1.93265 2.01380 -2.36322 -1.93229 -0.03340 2.35961 -2.02468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001675 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.870577e-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 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9836 0.9839 1.779 1.7762 1.7957 1.7938 0.9843 1.7864 0.9843 0.9651 1.7886 1.7895 0.9852 0.9651 0.9651 0.9844 0.9651 1.7875 0.9651 0.9853 0.965 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 8 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 3 3 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 20 21 21 106.0656 108.2177 98.5941 98.282 109.7682 133.7571 105.2579 98.7724 111.5361 98.1636 111.028 105.1749 98.0256 111.7658 105.2196 98.8658 111.6087 105.2915 110.773 98.5517 105.3092 110.845 98.1215 105.2972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 1 13 1 5 1 1 11 5 1 13 1 2 3 4 6 8 14 18 21 2 3 4 6 8 14 18 11 19 13 7 7 16 16 19 11 19 13 7 7 16 16 14 6 18 3 21 2 4 8 14 6 18 3 21 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9292 171.4491 171.243 171.7447 171.2638 171.4636 170.9791 180.6071 183.9754 179.2228 179.4151 177.8367 181.4931 182.1819 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 D39 2 2 3 3 18 18 3 3 8 8 18 18 2 2 3 3 8 8 2 2 8 8 18 18 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 6 10 6 10 6 10 4 12 4 12 4 12 14 17 14 17 14 17 20 21 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 105.9946 -7.4116 -3.2507 -116.6568 -128.1788 118.415 -112.573 138.604 139.9846 31.1616 -0.4772 -109.3002 0.6301 113.7994 110.0 -136.8308 -123.0042 -9.8349 4.6631 -104.5364 115.3147 6.1153 -104.2401 146.5605 121.0262 -130.3623 7.0981 115.7096 -7.9978 -120.9688 -117.0262 130.0028 1.553 110.7641 115.4053 -135.3836 -110.7387 -1.9445 135.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162212449 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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2083,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; 0.000000 0.985290 0.000000 0.985588 1.567035 0.000000 2.967509 2.103764 3.445916 0.000000 3.859739 4.336268 3.308072 6.307321 0.000000 3.309136 3.797010 2.988995 5.823290 0.983984 0.000000 2.729926 3.159600 2.976638 5.110312 2.730848 1.751963 0.000000 1.752736 2.236114 2.121079 4.242568 2.984836 2.122206 0.983558 0.000000 4.323978 4.949492 3.767176 6.984289 0.962215 1.540149 3.139155 3.443138 0.000000 3.135402 3.281730 3.440443 5.021431 3.123191 2.200090 0.962059 1.539967 3.705224 0.000000 2.729957 1.749359 3.157454 0.983843 5.646849 5.156992 4.493861 3.712585 6.396615 4.286278 0.000000 3.139983 2.212788 3.741540 1.540071 5.980283 5.373121 4.453282 3.778334 6.738664 4.109763 0.962343 0.000000 3.838419 3.290674 4.316991 1.754470 7.520136 7.055457 6.306351 5.364432 8.065393 6.393395 2.732839 3.141384 0.000000 3.290873 2.975928 3.790751 2.122402 7.064905 6.589999 5.839776 4.875694 7.518722 6.062054 2.983312 3.423456 0.983490 0.000000 4.240660 3.709042 4.523022 2.199102 7.727473 7.374390 6.829610 5.871320 8.274326 6.940060 3.119097 3.711478 0.962383 1.537937 0.000000 2.736016 2.989614 3.203098 3.333920 6.349605 5.871258 5.163823 4.227324 6.603433 5.643584 3.887051 4.310181 2.736567 1.757547 3.134721 0.000000 3.139611 3.416380 3.783982 3.749684 6.754684 6.169811 5.229659 4.359761 6.972304 5.704831 4.289531 4.518385 3.123767 2.201320 3.709555 0.961984 0.000000 1.759637 2.133457 2.277221 3.013494 5.404328 4.906459 4.229132 3.277700 5.701476 4.711631 3.338686 3.777822 2.976400 2.112116 3.401132 0.982763 1.538525 0.000000 2.727941 3.144511 1.747661 4.764531 2.727356 2.973175 3.858691 3.316442 3.109500 4.328266 4.405743 5.106597 5.626082 5.164804 5.587179 4.582749 5.286959 3.784134 0.000000 3.093232 3.218449 2.174783 4.546821 3.137231 3.430223 4.312210 3.765990 3.696720 4.597343 4.127791 4.889837 5.532857 5.229995 5.402922 4.965238 5.725662 4.192634 0.962237 0.000000 2.977426 3.443946 2.114806 5.266375 1.748455 2.112887 3.310622 3.000841 2.188730 3.777972 4.766791 5.339384 6.293467 5.832672 6.352183 5.186492 5.779730 4.306768 0.984359 1.539681 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:.0033,-.0129,.4426;.4976,.5633,-.1855;-.5031,-.641,-.1234;2.3859,1.0257,-.9894;-3.7714,-.1804,-.3452;-3.2715,.4217,.2512;-2.198,1.391,1.2399;-1.3567,.938,1.0067;-4.2498,-.7679,.248;-2.1518,2.2383,.7865;1.5507,1.4831,-1.2368;1.6229,2.3545,-.8348;3.744,.0761,-.4134;3.2618,-.4404,.2706;3.9079,-.5562,-1.1202;2.2281,-1.262,1.4306;2.4232,-.8308,2.2682;1.3813,-.8591,1.1364;-1.5778,-1.6159,-1.0975;-1.3663,-1.3376,-1.994;-2.4128,-1.1413,-.8819; 1.8173530 0.5629627 0.5457958 -19.12312 -19.12290 -19.12286 -19.12274 -19.12259 -19.12236 -19.11593 -1.02851 -1.02289 -1.01205 -1.01168 -1.00971 -1.00166 -0.99068 -0.53973 -0.53329 -0.52991 -0.52933 -0.52873 -0.52712 -0.52426 -0.43424 -0.42404 -0.40462 -0.40420 -0.40299 -0.38926 -0.37883 -0.32489 -0.32425 -0.32412 -0.32357 -0.32302 -0.32090 -0.31482 0.00883 0.03418 0.05777 0.06203 0.07185 0.08797 0.10318 0.11231 0.12553 0.13024 0.13254 0.13937 0.14722 0.15528 0.16380 0.17106 0.17805 0.18538 0.18960 0.19395 0.19819 0.20766 0.21064 0.21689 0.22664 0.24153 0.25309 0.25920 0.26630 0.26701 0.28301 0.28903 0.29294 0.29851 0.31081 0.35842 0.37595 0.38259 0.39309 0.40116 0.42321 0.47368 0.49082 0.49555 0.51467 0.51943 0.53690 0.54848 0.56141 0.58159 0.60742 0.62402 0.62906 0.63963 0.64171 0.70293 0.91145 0.91624 0.94339 0.94860 0.96244 0.98145 0.98275 0.99339 0.99731 1.00678 1.02970 1.04330 1.06741 1.07632 1.08571 1.09315 1.09367 1.10770 1.11496 1.11918 1.18164 1.18834 1.20006 1.25729 1.26674 1.27379 1.27847 1.30759 1.31364 1.32916 1.33387 1.34516 1.35791 1.38662 1.39842 1.41089 1.43506 1.44866 1.46495 1.46754 1.50247 1.53622 1.56016 1.57709 1.60760 1.61582 1.62808 1.63493 1.65824 1.70993 1.74637 1.74927 1.75404 1.76370 1.79205 1.82958 2.01444 2.02000 2.02271 2.02752 2.04874 2.05219 2.25547 2.28610 2.31400 2.32588 2.35327 2.38116 2.43010 2.56820 2.62050 2.62264 2.62948 2.63916 2.66313 2.67003 2.73125 2.74202 2.76470 2.77258 2.77862 2.78507 2.82293 2.84840 3.06405 3.07271 3.09070 3.09273 3.09677 3.10147 3.10275 3.12094 3.12884 3.14252 3.14331 3.14637 3.19988 3.22335 3.28072 3.29132 3.31591 3.31978 3.32311 3.35866 3.37721 3.66212 3.67321 3.71741 3.72580 3.72762 3.74211 3.76249 3.88704 3.89373 3.91249 3.92288 3.93427 3.93982 3.97251 4.99925 5.00126 5.00708 5.01187 5.02820 5.03700 5.20031 5.36334 5.37843 5.41081 5.41359 5.42150 5.43425 5.48953 5.65466 5.65898 5.66349 5.66536 5.68108 5.69441 5.77263 49.87155 49.88210 49.89882 49.90007 49.91175 49.93443 49.97476 1-A. 0.4621 2.6226 -0.4039 2.6935 -53.7295 -46.9982 -46.7522 1.3598 -1.1451 2.6695 -4.5695 2.1618 2.4077 1.3598 -1.1451 2.6695 -23.4919 52.7312 -0.7402 -4.6763 -26.7931 9.9158 21.9556 -17.0082 -3.5993 19.1446 -1980.7885 -361.9530 -294.2522 26.9251 -141.7625 -1.1747 0.4759 68.8554 12.4476 -344.1571 -329.9375 -144.0902 7.9447 -23.0586 5.3368 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8004;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; 0.000000 0.983623 0.000000 0.983920 1.572027 0.000000 3.023723 2.164915 3.548857 0.000000 3.900307 4.406939 3.357739 6.482630 0.000000 3.363331 3.886013 3.050735 5.992756 0.984306 0.000000 2.757164 3.227785 3.012611 5.204728 2.766333 1.789470 0.000000 1.778981 2.286131 2.153402 4.315064 3.017152 2.161822 0.985185 0.000000 4.504588 5.135700 3.968244 7.261608 0.965117 1.549292 3.203516 3.562671 0.000000 3.201963 3.406357 3.547743 5.162814 3.253362 2.317973 0.965096 1.549120 3.804671 0.000000 2.772705 1.795677 3.222153 0.984308 5.813322 5.336911 4.638531 3.817441 6.649345 4.500491 0.000000 3.267178 2.332598 3.853230 1.548859 6.136466 5.559688 4.647951 3.942592 6.979872 4.334559 0.965067 0.000000 3.900965 3.361083 4.454002 1.786450 7.702955 7.207526 6.334778 5.394640 8.369719 6.449553 2.763640 3.195851 0.000000 3.362552 3.053092 3.915523 2.168520 7.220591 6.725346 5.872256 4.916890 7.808941 6.119634 3.026358 3.544781 0.984385 0.000000 4.465553 3.931807 4.855724 2.322201 8.148260 7.747256 7.041090 6.077795 8.820393 7.189993 3.256917 3.816849 0.965082 1.549674 0.000000 2.753997 3.012596 3.227419 3.375043 6.381300 5.900020 5.133891 4.220131 6.790755 5.634335 3.915702 4.473350 2.764338 1.787530 3.204657 0.000000 3.198319 3.535745 3.808242 3.933837 6.735814 6.160146 5.191311 4.362436 7.075877 5.694606 4.471640 4.871248 3.243394 2.313087 3.811873 0.965096 0.000000 1.776174 2.155100 2.303265 3.065954 5.438463 4.938501 4.203219 3.269585 5.888613 4.710966 3.377016 3.938320 3.021378 2.165604 3.549913 0.985284 1.550588 0.000000 2.769955 3.243111 1.793771 5.021038 2.764716 3.023150 3.909418 3.369340 3.256967 4.514702 4.618541 5.320818 5.916985 5.390995 6.117753 4.608900 5.258134 3.819215 0.000000 3.273287 3.490800 2.319678 5.004303 3.207848 3.573030 4.524117 3.976448 3.811949 4.987061 4.545709 5.292776 6.006514 5.609025 6.104318 5.094809 5.838497 4.342944 0.965048 0.000000 3.025238 3.537493 2.164454 5.495506 1.788598 2.169087 3.376108 3.063913 2.323331 3.973381 4.967702 5.539305 6.544483 6.033225 6.841052 5.216793 5.758130 4.344546 0.984113 1.549489 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:.0008,-.025,.3289;.5207,.5481,-.2784;-.5364,-.615,-.2468;2.5088,1.0594,-.9661;-3.8454,-.0491,-.3181;-3.3208,.5024,.306;-2.1483,1.3783,1.3357;-1.3254,.9454,1.0101;-4.4745,-.5292,.2343;-2.0721,2.3016,1.0654;1.6788,1.483,-1.2831;1.7387,2.4029,-.9976;3.8553,.1274,-.2521;3.3337,-.4709,.3301;4.2719,-.4506,-.9031;2.1718,-1.3953,1.3256;2.2739,-1.1787,2.2605;1.3438,-.9426,1.0426;-1.7265,-1.633,-1.1215;-1.6178,-1.5447,-2.0763;-2.5365,-1.1182,-.9037; 1.7753673 0.5413491 0.5210985 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.81793861e-01 1.03181319e+00 -1.58917063e-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 -0.000792195 -0.000593993 -0.001215864 0.000207950 0.000047989 0.000095469 -0.000128782 0.000083582 0.000153385 0.001080682 -0.000357838 -0.001566016 0.001114655 0.001553242 0.001161023 0.000071367 -0.001954073 0.000047927 -0.003066020 -0.000357766 -0.000199686 0.001946437 0.000385794 -0.001817487 -0.003289867 0.001323705 -0.000639407 0.001100101 -0.001738236 0.002877854 -0.000209780 0.001748351 0.001324636 0.000142575 -0.002497935 0.002153610 0.001067964 -0.001603442 0.001193014 -0.001654132 0.000176324 -0.001382423 0.002576289 0.002107678 -0.001023070 0.001566877 0.001431144 -0.001834041 -0.001494582 -0.003143399 -0.001731103 -0.001449708 0.000994653 0.002759132 -0.000407206 0.000619857 -0.002545701 0.002816468 0.001884989 0.001061819 -0.001199093 -0.000110627 0.001126929 0.003289867 0.001549109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357225567933 -535.357225797907 -0.000000229974 -535.357225798079 -0.000000000173 -535.357225800732 -0.000000002653 -535.357225800803 -0.000000000071 -535.357225801 5 5.335081001493e+02 -1.984482330406e+03 5.564688459489e+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) PT5158.500S Mon Apr 24 20:12:26 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 -0.896247 0.442550 0.459814 0.426808 -0.742056 0.423465 -0.732607 0.424904 0.316457 0.309611 -0.748089 0.318677 -0.739806 0.427177 0.314608 -0.737219 0.312789 0.421895 -0.732779 0.310216 0.419834 -0.00000 -19.12361 -19.12355 -19.12334 -19.12317 -19.12312 -19.12283 -19.11901 -1.02543 -1.01976 -1.00997 -1.00988 -1.00900 -1.00100 -0.99235 -0.54262 -0.53594 -0.52989 -0.52920 -0.52893 -0.52515 -0.52323 -0.43328 -0.42240 -0.40291 -0.40233 -0.40169 -0.38482 -0.37403 -0.32548 -0.32461 -0.32393 -0.32371 -0.32333 -0.32213 -0.31728 0.00890 0.03349 0.05725 0.06165 0.06930 0.08755 0.10446 0.10761 0.12618 0.12938 0.13269 0.13995 0.14397 0.15832 0.15971 0.16592 0.17414 0.18067 0.18611 0.18965 0.19654 0.21105 0.21582 0.21780 0.22327 0.23697 0.25055 0.25158 0.26203 0.26942 0.27895 0.28113 0.28701 0.29719 0.30559 0.35017 0.35642 0.36079 0.36486 0.37650 0.38971 0.48078 0.49134 0.49900 0.50845 0.51710 0.52570 0.55618 0.55940 0.57577 0.60643 0.60810 0.62455 0.63339 0.64313 0.69332 0.91744 0.92298 0.94671 0.95140 0.96188 0.98020 0.98514 0.98994 0.99651 1.00529 1.02974 1.03332 1.06507 1.06924 1.07723 1.08064 1.08883 1.10433 1.10688 1.12007 1.16500 1.19453 1.21107 1.25794 1.26409 1.26957 1.27705 1.29740 1.31454 1.31705 1.32655 1.34135 1.35631 1.36077 1.38384 1.38773 1.40754 1.42856 1.43669 1.44925 1.46524 1.52349 1.55091 1.57199 1.59998 1.61618 1.62235 1.62780 1.64422 1.70994 1.74312 1.75219 1.76094 1.76378 1.78037 1.82233 2.01362 2.01803 2.02390 2.02827 2.04378 2.04785 2.23381 2.25378 2.28680 2.29834 2.32135 2.34043 2.40316 2.53921 2.57232 2.58175 2.58362 2.59203 2.60274 2.60861 2.71065 2.71848 2.73073 2.73627 2.74689 2.75891 2.79936 2.81298 3.06612 3.07575 3.07859 3.08153 3.08843 3.09402 3.09887 3.11753 3.13249 3.14282 3.14756 3.14843 3.19478 3.21330 3.28220 3.29123 3.30953 3.31106 3.31317 3.34431 3.36542 3.65672 3.67125 3.70773 3.71448 3.71954 3.72921 3.75292 3.88670 3.89189 3.90272 3.91429 3.91571 3.92090 3.95300 4.98868 4.99299 4.99437 5.00388 5.00900 5.01724 5.17218 5.34121 5.35851 5.39324 5.40069 5.41315 5.42490 5.49317 5.64224 5.64473 5.64971 5.65243 5.67333 5.68554 5.74826 49.86626 49.87169 49.88661 49.88809 49.90190 49.91721 49.95197 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 -0.882962 0.443623 0.455347 0.421104 -0.733564 0.413177 -0.737470 0.421289 0.319352 0.315706 -0.744590 0.320043 -0.741755 0.421380 0.319981 -0.740457 0.317685 0.417557 -0.733794 0.315996 0.412352 0.00000 1.14893331e-01 9.68403325e-01 -1.24616286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2920 2.4614 -0.3167 2.4989 -46.6630 -45.2243 -45.1975 0.0989 -1.5186 2.4964 -0.9681 0.4706 0.4975 0.0989 -1.5186 2.4964 -20.6529 57.5654 0.3694 -2.5614 -31.0276 1.8533 16.7990 -21.6267 -2.5796 5.5758 -1790.2408 -365.9638 -288.6088 2.5194 -193.7601 -1.3243 7.0661 86.5286 7.3411 -366.7653 -342.8249 -122.4055 9.1897 -21.9894 1.7386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3572258 8.828E-9 7.83E-6 0.4604355,1.2308398,-1.6912753,1.1389955,-0.5023999,-1.1269681 C01 [X(H14O7)] 0.3181813 -0.5973838 0.7130413 0.000017319 0.000031227 0.000010566 0.000000912 -0.000010524 -0.000005554 -0.000013733 -0.000010893 -0.000002865 -0.000000381 0.000009314 0.000001066 -0.000009180 -0.000006379 0.000011465 0.000007411 -0.000011972 0.000002968 0.000004928 -0.000005065 0.000000121 0.000000655 -0.000007396 0.000005092 0.000001704 -0.000008397 0.000006280 0.000008858 0.000000297 0.000005263 -0.000005478 -0.000000378 -0.000009219 0.000010937 0.000007692 -0.000005046 0.000001887 0.000010530 -0.000003208 -0.000002811 0.000008426 -0.000004938 -0.000003393 0.000009555 -0.000010527 -0.000002926 -0.000002181 -0.000001608 -0.000002679 0.000001921 0.000000041 0.000002129 -0.000003456 -0.000004056 -0.000003326 -0.000008005 0.000009673 -0.000008080 0.000000485 -0.000003237 -0.000004752 -0.000004800 -0.000002277 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8005;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF128 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8004;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; Optimization 7H2O-solo/ CONF128 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/CONF128/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 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9836 0.9839 1.779 1.7762 1.7957 1.7938 0.9843 1.7864 0.9843 0.9651 1.7886 1.7895 0.9852 0.9651 0.9651 0.9844 0.9651 1.7875 0.9651 0.9853 0.965 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 8 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 3 3 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 20 21 21 106.0656 108.2177 98.5941 98.282 109.7682 133.7571 105.2579 98.7724 111.5361 98.1636 111.028 105.1749 98.0256 111.7658 105.2196 98.8658 111.6087 105.2915 110.773 98.5517 105.3092 110.845 98.1215 105.2972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 5 1 13 1 5 1 1 11 5 1 13 1 5 2 3 4 6 8 14 18 21 2 3 4 6 8 14 18 21 11 19 13 7 7 16 16 19 11 19 13 7 7 16 16 19 14 6 18 3 21 2 4 8 14 6 18 3 21 2 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.7642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9292 171.4491 171.243 171.7447 171.2638 171.4636 170.9791 180.6071 183.9754 179.2228 179.4151 177.8367 181.4931 182.1819 178.7949 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 D39 D40 2 2 3 3 18 18 3 3 8 8 18 18 2 2 3 3 8 8 2 2 8 8 18 18 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 6 10 6 10 6 10 4 12 4 12 4 12 14 17 14 17 14 17 20 21 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 18 105.9946 -7.4116 -3.2507 -116.6568 -128.1788 118.415 -112.573 138.604 139.9846 31.1616 -0.4772 -109.3002 0.6301 113.7994 110.0 -136.8308 -123.0042 -9.8349 4.6631 -104.5364 115.3147 6.1153 -104.2401 146.5605 121.0262 -130.3623 7.0981 115.7096 -7.9978 -120.9688 -117.0262 130.0028 1.553 110.7641 115.4053 -135.3836 -110.7387 -1.9445 135.1799 -116.0259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00033 0.00098 0.00117 0.00130 0.00164 0.00259 0.00278 0.00321 0.00345 0.00519 0.00618 0.00629 0.00659 0.00718 0.00826 0.00961 0.01074 0.01155 0.01191 0.01218 0.01230 0.01342 0.01373 0.01497 0.01514 0.01542 0.01717 0.01828 0.01899 0.01947 0.01992 0.02010 0.02064 0.02087 0.02151 0.03973 0.05293 0.05375 0.06143 0.06195 0.06404 0.06446 0.42528 0.43350 0.43424 0.43764 0.45429 0.45510 0.46175 0.46419 0.52658 0.52674 0.52676 0.52681 0.52682 0.52725 Angle between quadratic step and forces= 68.97 degrees. 1 2 0.00113321 0.00000090 0.00000066 0.00000015 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 D39 D40 1.85878 1.85934 3.36179 3.35648 3.39334 3.38974 1.86007 3.37590 1.86007 1.82381 3.37996 3.38161 1.86173 1.82377 1.82371 1.86022 1.82374 3.37794 1.82377 1.86192 1.82368 1.85970 1.85119 1.88876 1.72079 1.71534 1.91582 2.33450 1.83710 1.72390 1.94667 1.71328 1.93780 1.83565 1.71087 1.95068 1.83643 1.72553 1.94794 1.83768 1.93335 1.72005 1.83799 1.93461 1.71254 1.83778 2.99785 3.00073 2.99235 2.98875 2.99751 2.98912 2.99260 2.98415 3.15219 3.21098 3.12803 3.13138 3.10384 3.16765 3.17967 3.12056 1.84995 -0.12936 -0.05673 -2.03605 -2.23714 2.06673 -1.96477 2.41910 2.44319 0.54387 -0.00833 -1.90765 0.01100 1.98617 1.91986 -2.38815 -2.14683 -0.17165 0.08139 -1.82450 2.01262 0.10673 -1.81933 2.55796 2.11231 -2.27525 0.12388 2.01951 -0.13959 -2.11130 -2.04249 2.26898 0.02711 1.93320 2.01420 -2.36289 -1.93275 -0.03394 2.35933 -2.02503 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -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 0.00001 -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 -0.00003 0.00012 0.00019 -0.00047 -0.00036 -0.00001 -0.00006 0.00003 -0.00001 0.00023 -0.00028 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00011 -0.00000 -0.00002 -0.00001 -0.00002 0.00025 -0.00049 0.00001 -0.00023 0.00061 -0.00007 0.00000 -0.00053 -0.00047 0.00019 -0.00099 -0.00004 0.00005 0.00091 0.00001 0.00011 0.00067 -0.00000 0.00043 -0.00011 0.00001 0.00082 0.00042 0.00007 0.00005 -0.00007 -0.00007 0.00036 -0.00001 -0.00002 0.00006 -0.00013 0.00014 0.00034 0.00009 -0.00015 0.00027 0.00015 0.00008 -0.00006 0.00032 0.00137 0.00027 0.00133 -0.00046 0.00059 0.00137 0.00113 0.00174 0.00150 0.00209 0.00186 -0.00197 -0.00156 -0.00155 -0.00114 -0.00118 -0.00076 0.00122 0.00071 0.00066 0.00015 0.00069 0.00018 -0.00083 -0.00100 -0.00020 -0.00037 -0.00021 -0.00126 0.00018 -0.00088 -0.00196 -0.00174 -0.00099 -0.00078 0.00189 0.00193 0.00113 0.00117 -0.00000 -0.00003 0.00012 0.00019 -0.00047 -0.00036 -0.00001 -0.00006 0.00003 -0.00001 0.00023 -0.00028 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00011 -0.00000 -0.00002 -0.00001 -0.00002 0.00025 -0.00049 0.00001 -0.00023 0.00061 -0.00007 0.00000 -0.00053 -0.00047 0.00019 -0.00099 -0.00004 0.00005 0.00091 0.00001 0.00011 0.00067 -0.00000 0.00043 -0.00011 0.00001 0.00082 0.00042 0.00007 0.00005 -0.00007 -0.00007 0.00036 -0.00001 -0.00002 0.00006 -0.00013 0.00014 0.00034 0.00009 -0.00015 0.00027 0.00015 0.00008 -0.00006 0.00032 0.00137 0.00027 0.00133 -0.00046 0.00059 0.00137 0.00113 0.00174 0.00150 0.00209 0.00186 -0.00197 -0.00156 -0.00155 -0.00114 -0.00118 -0.00076 0.00122 0.00071 0.00066 0.00015 0.00069 0.00018 -0.00083 -0.00100 -0.00020 -0.00037 -0.00021 -0.00126 0.00018 -0.00088 -0.00196 -0.00174 -0.00099 -0.00078 0.00189 0.00193 0.00113 0.00117 1.85877 1.85931 3.36191 3.35667 3.39287 3.38938 1.86006 3.37584 1.86010 1.82380 3.38019 3.38133 1.86173 1.82377 1.82371 1.86022 1.82374 3.37783 1.82377 1.86190 1.82367 1.85969 1.85144 1.88827 1.72081 1.71512 1.91643 2.33443 1.83710 1.72337 1.94620 1.71346 1.93682 1.83560 1.71092 1.95159 1.83644 1.72565 1.94861 1.83768 1.93378 1.71994 1.83800 1.93543 1.71296 1.83785 2.99790 3.00066 2.99228 2.98912 2.99750 2.98909 2.99267 2.98401 3.15233 3.21131 3.12811 3.13123 3.10411 3.16781 3.17975 3.12050 1.85027 -0.12799 -0.05646 -2.03472 -2.23760 2.06733 -1.96340 2.42023 2.44493 0.54537 -0.00623 -1.90579 0.00903 1.98462 1.91831 -2.38929 -2.14800 -0.17241 0.08261 -1.82379 2.01328 0.10688 -1.81864 2.55814 2.11147 -2.27625 0.12368 2.01915 -0.13980 -2.11257 -2.04232 2.26810 0.02515 1.93146 2.01321 -2.36367 -1.93086 -0.03201 2.36046 -2.02386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.005696 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.898958e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 359.1543124313 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) -0.0155175765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983623 0.000000 0.983920 1.572027 0.000000 3.023723 2.164915 3.548857 0.000000 3.900307 4.406939 3.357739 6.482630 0.000000 3.363331 3.886013 3.050735 5.992756 0.984306 0.000000 2.757164 3.227785 3.012611 5.204728 2.766333 1.789470 0.000000 1.778981 2.286131 2.153402 4.315064 3.017152 2.161822 0.985185 0.000000 4.504588 5.135700 3.968244 7.261608 0.965117 1.549292 3.203516 3.562671 0.000000 3.201963 3.406357 3.547743 5.162814 3.253362 2.317973 0.965096 1.549120 3.804671 0.000000 2.772705 1.795677 3.222153 0.984308 5.813322 5.336911 4.638531 3.817441 6.649345 4.500491 0.000000 3.267178 2.332598 3.853230 1.548859 6.136466 5.559688 4.647951 3.942592 6.979872 4.334559 0.965067 0.000000 3.900965 3.361083 4.454002 1.786450 7.702955 7.207526 6.334778 5.394640 8.369719 6.449553 2.763640 3.195851 0.000000 3.362552 3.053092 3.915523 2.168520 7.220591 6.725346 5.872256 4.916890 7.808941 6.119634 3.026358 3.544781 0.984385 0.000000 4.465553 3.931807 4.855724 2.322201 8.148260 7.747256 7.041090 6.077795 8.820393 7.189993 3.256917 3.816849 0.965082 1.549674 0.000000 2.753997 3.012596 3.227419 3.375043 6.381300 5.900020 5.133891 4.220131 6.790755 5.634335 3.915702 4.473350 2.764338 1.787530 3.204657 0.000000 3.198319 3.535745 3.808242 3.933837 6.735814 6.160146 5.191311 4.362436 7.075877 5.694606 4.471640 4.871248 3.243394 2.313087 3.811873 0.965096 0.000000 1.776174 2.155100 2.303265 3.065954 5.438463 4.938501 4.203219 3.269585 5.888613 4.710966 3.377016 3.938320 3.021378 2.165604 3.549913 0.985284 1.550588 0.000000 2.769955 3.243111 1.793771 5.021038 2.764716 3.023150 3.909418 3.369340 3.256967 4.514702 4.618541 5.320818 5.916985 5.390995 6.117753 4.608900 5.258134 3.819215 0.000000 3.273287 3.490800 2.319678 5.004303 3.207848 3.573030 4.524117 3.976448 3.811949 4.987061 4.545709 5.292776 6.006514 5.609025 6.104318 5.094809 5.838497 4.342944 0.965048 0.000000 3.025238 3.537493 2.164454 5.495506 1.788598 2.169087 3.376108 3.063913 2.323331 3.973381 4.967702 5.539305 6.544483 6.033225 6.841052 5.216793 5.758130 4.344546 0.984113 1.549489 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:.0008,-.025,.3289;.5207,.5481,-.2784;-.5364,-.615,-.2468;2.5088,1.0594,-.9661;-3.8454,-.0491,-.3181;-3.3208,.5024,.306;-2.1483,1.3783,1.3357;-1.3254,.9454,1.0101;-4.4745,-.5292,.2343;-2.0721,2.3016,1.0654;1.6788,1.483,-1.2831;1.7387,2.4029,-.9976;3.8553,.1274,-.2521;3.3337,-.4709,.3301;4.2719,-.4506,-.9031;2.1718,-1.3953,1.3256;2.2739,-1.1787,2.2605;1.3438,-.9426,1.0426;-1.7265,-1.633,-1.1215;-1.6178,-1.5447,-2.0763;-2.5365,-1.1182,-.9037; 1.7753673 0.5413491 0.5210985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.36D-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 -535.357225800786 -535.357225801 1 5.335081311790e+02 -1.984482320182e+03 5.564688046952e+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. 6420 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068077. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D+01 1.39D+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= 1.21D+00 1.45D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.11D-02 1.45D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.62D-05 8.82D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.53D-08 3.07D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.63D-11 6.15D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.22D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.257 -0.782 74.008 -0.519 0.254 72.064 71.579 -0.717 69.156 -1.004 0.441 67.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1612.500S Mon Apr 24 20:15:48 2023 -19.12361 -19.12355 -19.12334 -19.12317 -19.12312 -19.12284 -19.11901 -1.02543 -1.01976 -1.00997 -1.00988 -1.00900 -1.00100 -0.99235 -0.54262 -0.53594 -0.52989 -0.52920 -0.52893 -0.52515 -0.52323 -0.43328 -0.42240 -0.40291 -0.40233 -0.40169 -0.38482 -0.37403 -0.32548 -0.32461 -0.32393 -0.32371 -0.32333 -0.32213 -0.31728 0.00890 0.03349 0.05725 0.06165 0.06930 0.08755 0.10446 0.10761 0.12618 0.12938 0.13269 0.13995 0.14397 0.15832 0.15971 0.16592 0.17414 0.18067 0.18611 0.18965 0.19654 0.21105 0.21582 0.21780 0.22327 0.23697 0.25055 0.25158 0.26203 0.26942 0.27895 0.28113 0.28701 0.29719 0.30559 0.35017 0.35642 0.36079 0.36486 0.37650 0.38971 0.48078 0.49134 0.49900 0.50845 0.51710 0.52570 0.55618 0.55940 0.57577 0.60643 0.60810 0.62455 0.63339 0.64313 0.69332 0.91744 0.92298 0.94671 0.95140 0.96188 0.98020 0.98514 0.98994 0.99651 1.00529 1.02974 1.03332 1.06507 1.06924 1.07723 1.08064 1.08883 1.10433 1.10688 1.12007 1.16500 1.19453 1.21107 1.25794 1.26409 1.26957 1.27705 1.29740 1.31454 1.31705 1.32655 1.34134 1.35631 1.36077 1.38384 1.38773 1.40754 1.42856 1.43669 1.44925 1.46524 1.52349 1.55091 1.57199 1.59998 1.61618 1.62235 1.62780 1.64422 1.70994 1.74312 1.75219 1.76094 1.76378 1.78037 1.82233 2.01362 2.01803 2.02390 2.02827 2.04378 2.04785 2.23381 2.25378 2.28680 2.29834 2.32135 2.34043 2.40316 2.53921 2.57232 2.58175 2.58362 2.59203 2.60274 2.60861 2.71065 2.71848 2.73073 2.73627 2.74689 2.75891 2.79936 2.81298 3.06612 3.07575 3.07859 3.08153 3.08843 3.09402 3.09887 3.11753 3.13249 3.14282 3.14756 3.14843 3.19478 3.21330 3.28220 3.29123 3.30953 3.31106 3.31317 3.34431 3.36542 3.65672 3.67125 3.70773 3.71448 3.71954 3.72921 3.75292 3.88670 3.89189 3.90272 3.91429 3.91571 3.92090 3.95300 4.98868 4.99299 4.99437 5.00388 5.00900 5.01724 5.17218 5.34121 5.35851 5.39324 5.40069 5.41315 5.42490 5.49317 5.64224 5.64473 5.64971 5.65243 5.67333 5.68554 5.74826 49.86626 49.87169 49.88661 49.88809 49.90189 49.91721 49.95196 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 -0.882963 0.443623 0.455348 0.421105 -0.733565 0.413178 -0.737470 0.421289 0.319352 0.315707 -0.744591 0.320043 -0.741755 0.421380 0.319981 -0.740458 0.317685 0.417557 -0.733794 0.315996 0.412352 -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 0.016008 -0.001035 -0.000474 -0.003443 -0.000393 -0.005216 -0.005446 -0.00000 1.14893849e-01 9.68404231e-01 -1.24615191e-01 7.82571968e+01 -7.82049888e-01 7.40077463e+01 -5.18980825e-01 2.53935643e-01 7.20644943e+01 -0.0004 0.0005 0.0008 1.9479 9.2073 10.5257 18.9398 21.8448 34.6249 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 18.1451 21.5025 34.4856 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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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8005;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8004;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; 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/ CONF128 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 35 359.1543124313 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) -0.0155175765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983623 0.000000 0.983920 1.572027 0.000000 3.023723 2.164915 3.548857 0.000000 3.900307 4.406939 3.357739 6.482630 0.000000 3.363331 3.886013 3.050735 5.992756 0.984306 0.000000 2.757164 3.227785 3.012611 5.204728 2.766333 1.789470 0.000000 1.778981 2.286131 2.153402 4.315064 3.017152 2.161822 0.985185 0.000000 4.504588 5.135700 3.968244 7.261608 0.965117 1.549292 3.203516 3.562671 0.000000 3.201963 3.406357 3.547743 5.162814 3.253362 2.317973 0.965096 1.549120 3.804671 0.000000 2.772705 1.795677 3.222153 0.984308 5.813322 5.336911 4.638531 3.817441 6.649345 4.500491 0.000000 3.267178 2.332598 3.853230 1.548859 6.136466 5.559688 4.647951 3.942592 6.979872 4.334559 0.965067 0.000000 3.900965 3.361083 4.454002 1.786450 7.702955 7.207526 6.334778 5.394640 8.369719 6.449553 2.763640 3.195851 0.000000 3.362552 3.053092 3.915523 2.168520 7.220591 6.725346 5.872256 4.916890 7.808941 6.119634 3.026358 3.544781 0.984385 0.000000 4.465553 3.931807 4.855724 2.322201 8.148260 7.747256 7.041090 6.077795 8.820393 7.189993 3.256917 3.816849 0.965082 1.549674 0.000000 2.753997 3.012596 3.227419 3.375043 6.381300 5.900020 5.133891 4.220131 6.790755 5.634335 3.915702 4.473350 2.764338 1.787530 3.204657 0.000000 3.198319 3.535745 3.808242 3.933837 6.735814 6.160146 5.191311 4.362436 7.075877 5.694606 4.471640 4.871248 3.243394 2.313087 3.811873 0.965096 0.000000 1.776174 2.155100 2.303265 3.065954 5.438463 4.938501 4.203219 3.269585 5.888613 4.710966 3.377016 3.938320 3.021378 2.165604 3.549913 0.985284 1.550588 0.000000 2.769955 3.243111 1.793771 5.021038 2.764716 3.023150 3.909418 3.369340 3.256967 4.514702 4.618541 5.320818 5.916985 5.390995 6.117753 4.608900 5.258134 3.819215 0.000000 3.273287 3.490800 2.319678 5.004303 3.207848 3.573030 4.524117 3.976448 3.811949 4.987061 4.545709 5.292776 6.006514 5.609025 6.104318 5.094809 5.838497 4.342944 0.965048 0.000000 3.025238 3.537493 2.164454 5.495506 1.788598 2.169087 3.376108 3.063913 2.323331 3.973381 4.967702 5.539305 6.544483 6.033225 6.841052 5.216793 5.758130 4.344546 0.984113 1.549489 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:.0008,-.025,.3289;.5207,.5481,-.2784;-.5364,-.615,-.2468;2.5088,1.0594,-.9661;-3.8454,-.0491,-.3181;-3.3208,.5024,.306;-2.1483,1.3783,1.3357;-1.3254,.9454,1.0101;-4.4745,-.5292,.2343;-2.0721,2.3016,1.0654;1.6788,1.483,-1.2831;1.7387,2.4029,-.9976;3.8553,.1274,-.2521;3.3337,-.4709,.3301;4.2719,-.4506,-.9031;2.1718,-1.3953,1.3256;2.2739,-1.1787,2.2605;1.3438,-.9426,1.0426;-1.7265,-1.633,-1.1215;-1.6178,-1.5447,-2.0763;-2.5365,-1.1182,-.9037; 1.7753673 0.5413491 0.5210985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.36D-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 -535.357225800802 -535.357225801 1 5.335080851528e+02 -1.984482306763e+03 5.564688373026e+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. PT44.300S Mon Apr 24 20:15:54 2023 -19.12361 -19.12355 -19.12334 -19.12317 -19.12312 -19.12283 -19.11901 -1.02543 -1.01976 -1.00997 -1.00988 -1.00900 -1.00100 -0.99235 -0.54262 -0.53594 -0.52989 -0.52920 -0.52893 -0.52515 -0.52323 -0.43328 -0.42240 -0.40291 -0.40233 -0.40169 -0.38482 -0.37403 -0.32548 -0.32461 -0.32393 -0.32371 -0.32333 -0.32213 -0.31728 0.00890 0.03349 0.05725 0.06165 0.06930 0.08755 0.10446 0.10761 0.12618 0.12938 0.13269 0.13995 0.14397 0.15832 0.15971 0.16592 0.17414 0.18067 0.18611 0.18965 0.19654 0.21105 0.21582 0.21780 0.22327 0.23697 0.25055 0.25158 0.26203 0.26942 0.27895 0.28113 0.28701 0.29719 0.30559 0.35017 0.35642 0.36080 0.36486 0.37650 0.38971 0.48078 0.49134 0.49900 0.50845 0.51710 0.52570 0.55618 0.55940 0.57577 0.60643 0.60810 0.62455 0.63339 0.64313 0.69332 0.91744 0.92298 0.94671 0.95140 0.96188 0.98020 0.98514 0.98994 0.99651 1.00529 1.02974 1.03332 1.06507 1.06924 1.07723 1.08064 1.08883 1.10433 1.10688 1.12007 1.16500 1.19453 1.21107 1.25794 1.26409 1.26957 1.27705 1.29740 1.31454 1.31705 1.32655 1.34135 1.35631 1.36077 1.38384 1.38773 1.40754 1.42856 1.43669 1.44925 1.46524 1.52349 1.55091 1.57199 1.59998 1.61618 1.62235 1.62780 1.64422 1.70994 1.74312 1.75219 1.76094 1.76378 1.78037 1.82233 2.01362 2.01803 2.02390 2.02827 2.04378 2.04785 2.23381 2.25378 2.28680 2.29834 2.32135 2.34043 2.40316 2.53921 2.57232 2.58175 2.58362 2.59203 2.60274 2.60861 2.71065 2.71848 2.73073 2.73627 2.74689 2.75891 2.79936 2.81298 3.06612 3.07575 3.07859 3.08153 3.08843 3.09402 3.09887 3.11753 3.13249 3.14282 3.14756 3.14843 3.19478 3.21331 3.28220 3.29123 3.30953 3.31106 3.31317 3.34431 3.36542 3.65672 3.67125 3.70773 3.71448 3.71954 3.72921 3.75292 3.88670 3.89189 3.90272 3.91429 3.91571 3.92090 3.95300 4.98868 4.99299 4.99437 5.00388 5.00900 5.01724 5.17218 5.34121 5.35851 5.39324 5.40069 5.41315 5.42490 5.49317 5.64224 5.64473 5.64971 5.65243 5.67333 5.68554 5.74826 49.86626 49.87169 49.88661 49.88809 49.90190 49.91721 49.95197 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 -0.882962 0.443623 0.455347 0.421104 -0.733564 0.413177 -0.737470 0.421289 0.319351 0.315707 -0.744590 0.320042 -0.741755 0.421380 0.319981 -0.740457 0.317684 0.417557 -0.733794 0.315996 0.412352 -0.00000 0.2920 2.4614 -0.3167 2.4989 -46.6630 -45.2243 -45.1975 0.0989 -1.5185 2.4964 -0.9681 0.4706 0.4975 0.0989 -1.5185 2.4964 -20.6529 57.5654 0.3694 -2.5614 -31.0276 1.8533 16.7990 -21.6267 -2.5796 5.5758 -1790.2412 -365.9639 -288.6089 2.5193 -193.7600 -1.3244 7.0661 86.5285 7.3411 -366.7654 -342.8250 -122.4055 9.1897 -21.9894 1.7386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572258 RMSD=9.547e-09 Dipole=0.3181817,-0.597383,0.7130415 Quadrupole=0.4604311,1.2308389,-1.69127,1.1389981,-0.5024012,-1.1269656 PG=C01 [X(H14O7)] 0 -0.207038496 -0.2014792852 -0.1700358525 0 0.6598208986 -0.3864831211 0.2563947716 0 -0.3534156813 0.7673384332 -0.0802324849 0 2.6924881984 -1.0538766875 -0.0748277148 0 -2.7564723507 1.7391667282 2.054077017 0 -2.6560213875 0.7690830995 1.9210139244 0 -2.2603174211 -0.9293851367 1.5199803402 0 -1.4949505078 -0.7577165993 0.9238820129 0 -3.6582520761 1.9416221744 1.7761284962 0 -1.8881293852 -1.3877757595 2.2833703753 0 2.3202543547 -0.800513406 0.8004502148 0 2.3333709341 -1.6102567001 1.3253293472 0 3.1333612736 -1.4340861756 -1.7637549094 0 2.2768237981 -1.2157317171 -2.1969741601 0 3.7669808531 -0.7978733994 -2.1175090255 0 0.620871399 -0.8011589125 -2.7272708139 0 0.1512324349 -1.5881451408 -3.029764146 0 0.233571397 -0.5896185454 -1.8463424781 0 -0.881511666 2.4651953003 0.1564313354 0 -0.1898660652 2.9832410848 0.58605155 0 -1.5569093234 2.3047718347 0.8539846641 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8004;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; 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/ CONF128 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 35 359.1543124313 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) -0.0155175765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983623 0.000000 0.983920 1.572027 0.000000 3.023723 2.164915 3.548857 0.000000 3.900307 4.406939 3.357739 6.482630 0.000000 3.363331 3.886013 3.050735 5.992756 0.984306 0.000000 2.757164 3.227785 3.012611 5.204728 2.766333 1.789470 0.000000 1.778981 2.286131 2.153402 4.315064 3.017152 2.161822 0.985185 0.000000 4.504588 5.135700 3.968244 7.261608 0.965117 1.549292 3.203516 3.562671 0.000000 3.201963 3.406357 3.547743 5.162814 3.253362 2.317973 0.965096 1.549120 3.804671 0.000000 2.772705 1.795677 3.222153 0.984308 5.813322 5.336911 4.638531 3.817441 6.649345 4.500491 0.000000 3.267178 2.332598 3.853230 1.548859 6.136466 5.559688 4.647951 3.942592 6.979872 4.334559 0.965067 0.000000 3.900965 3.361083 4.454002 1.786450 7.702955 7.207526 6.334778 5.394640 8.369719 6.449553 2.763640 3.195851 0.000000 3.362552 3.053092 3.915523 2.168520 7.220591 6.725346 5.872256 4.916890 7.808941 6.119634 3.026358 3.544781 0.984385 0.000000 4.465553 3.931807 4.855724 2.322201 8.148260 7.747256 7.041090 6.077795 8.820393 7.189993 3.256917 3.816849 0.965082 1.549674 0.000000 2.753997 3.012596 3.227419 3.375043 6.381300 5.900020 5.133891 4.220131 6.790755 5.634335 3.915702 4.473350 2.764338 1.787530 3.204657 0.000000 3.198319 3.535745 3.808242 3.933837 6.735814 6.160146 5.191311 4.362436 7.075877 5.694606 4.471640 4.871248 3.243394 2.313087 3.811873 0.965096 0.000000 1.776174 2.155100 2.303265 3.065954 5.438463 4.938501 4.203219 3.269585 5.888613 4.710966 3.377016 3.938320 3.021378 2.165604 3.549913 0.985284 1.550588 0.000000 2.769955 3.243111 1.793771 5.021038 2.764716 3.023150 3.909418 3.369340 3.256967 4.514702 4.618541 5.320818 5.916985 5.390995 6.117753 4.608900 5.258134 3.819215 0.000000 3.273287 3.490800 2.319678 5.004303 3.207848 3.573030 4.524117 3.976448 3.811949 4.987061 4.545709 5.292776 6.006514 5.609025 6.104318 5.094809 5.838497 4.342944 0.965048 0.000000 3.025238 3.537493 2.164454 5.495506 1.788598 2.169087 3.376108 3.063913 2.323331 3.973381 4.967702 5.539305 6.544483 6.033225 6.841052 5.216793 5.758130 4.344546 0.984113 1.549489 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:.0008,-.025,.3289;.5207,.5481,-.2784;-.5364,-.615,-.2468;2.5088,1.0594,-.9661;-3.8454,-.0491,-.3181;-3.3208,.5024,.306;-2.1483,1.3783,1.3357;-1.3254,.9454,1.0101;-4.4745,-.5292,.2343;-2.0721,2.3016,1.0654;1.6788,1.483,-1.2831;1.7387,2.4029,-.9976;3.8553,.1274,-.2521;3.3337,-.4709,.3301;4.2719,-.4506,-.9031;2.1718,-1.3953,1.3256;2.2739,-1.1787,2.2605;1.3438,-.9426,1.0426;-1.7265,-1.633,-1.1215;-1.6178,-1.5447,-2.0763;-2.5365,-1.1182,-.9037; 1.7753673 0.5413491 0.5210985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.36D-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 -535.357225800802 -535.357225801 1 5.335080851528e+02 -1.984482306763e+03 5.564688373026e+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 7.9366 156.22 0.0650 0.000 35 36 0.68611 -535.065561396 2 Singlet-A 8.0723 153.59 0.0367 0.000 29 36 0.10562 30 36 0.12749 30 37 0.10189 32 36 -0.10690 33 36 -0.23767 34 36 0.59181 3 Singlet-A 8.1198 152.69 0.0508 0.000 29 36 -0.23482 30 36 0.39638 31 36 -0.27405 32 36 0.35197 33 36 -0.18181 33 37 -0.11809 4 Singlet-A 8.1263 152.57 0.1074 0.000 29 36 -0.20926 30 36 0.25654 31 37 0.11749 32 36 -0.16643 33 36 0.51580 33 37 0.11351 34 36 0.15386 5 Singlet-A 8.1406 152.30 0.1269 0.000 29 36 0.40467 30 36 0.12233 31 36 0.18770 32 36 0.40094 32 37 -0.13426 33 36 0.22892 34 37 0.13069 6 Singlet-A 8.1536 152.06 0.0693 0.000 29 36 0.10307 30 36 0.41818 30 37 0.11437 31 36 0.30277 31 37 0.17510 32 36 -0.24718 32 37 -0.13716 33 36 -0.14161 34 36 -0.21378 7 Singlet-A 8.1729 151.70 0.1612 0.000 29 36 -0.40331 31 36 0.44842 31 37 -0.15923 32 36 0.18790 32 37 -0.12933 34 37 -0.10656 8 Singlet-A 8.8187 140.59 0.0069 0.000 35 37 0.67252 9 Singlet-A 8.9222 138.96 0.0247 0.000 31 36 0.16896 31 37 -0.10451 31 40 0.11479 32 37 0.21157 33 36 -0.12521 34 36 -0.14541 34 37 0.55514 10 Singlet-A 8.9450 138.61 0.0070 0.000 30 36 -0.16460 31 36 0.15751 31 37 0.45777 32 36 0.14459 32 37 0.15960 32 40 0.12083 33 37 -0.32846 34 36 0.10448 11 Singlet-A 8.9540 138.47 0.0112 0.000 29 37 -0.16981 31 37 0.17567 32 36 0.15725 32 37 0.35571 33 37 0.41057 34 37 -0.19921 35 38 0.10474 12 Singlet-A 8.9726 138.18 0.0326 0.000 30 37 0.10458 31 36 0.10526 31 37 -0.30492 32 37 0.41405 33 36 0.17796 33 37 -0.30140 34 37 -0.15977 13 Singlet-A 8.9889 137.93 0.0037 0.000 30 37 0.61582 31 36 -0.13385 34 37 0.11130 14 Singlet-A 9.0301 137.30 0.0184 0.000 29 36 0.10751 29 37 0.62540 30 37 -0.10476 15 Singlet-A 9.2803 133.60 0.0049 0.000 29 38 -0.11287 30 39 0.11705 32 37 -0.11986 33 37 -0.11887 34 37 0.10005 35 38 0.55224 35 39 0.23719 16 Singlet-A 9.3400 132.75 0.0068 0.000 28 36 -0.26545 29 37 -0.14299 29 38 -0.10013 29 39 -0.10580 30 39 -0.10359 32 38 -0.13049 32 39 -0.20956 33 38 -0.31416 34 38 0.34849 35 37 0.10424 17 Singlet-A 9.3578 132.49 0.0205 0.000 29 38 0.13743 30 37 -0.10687 30 38 0.32368 32 38 0.24708 34 38 0.20395 34 39 -0.25891 35 38 -0.10963 35 39 0.27665 18 Singlet-A 9.3819 132.15 0.0021 0.000 28 36 -0.15537 29 38 0.12532 30 37 -0.10158 30 39 0.11985 31 38 -0.11669 31 39 0.14326 32 38 0.23308 33 37 -0.10854 33 38 -0.12441 33 39 0.34850 34 37 -0.10582 34 38 -0.19719 35 39 -0.18062 35 40 -0.10881 19 Singlet-A 9.4939 130.59 0.0152 0.000 28 36 0.15271 29 38 -0.20836 29 39 0.16798 33 38 -0.16330 33 39 0.16245 34 38 -0.16007 34 39 0.27505 35 38 -0.20382 35 39 0.39385 20 Singlet-A 9.5040 130.45 0.0257 0.000 28 36 0.37762 29 38 -0.20774 29 39 -0.23455 30 38 0.21699 31 38 0.13915 32 39 0.13350 33 38 -0.18342 35 39 -0.30350 PT1545.200S Mon Apr 24 20:19:09 2023 -19.12361 -19.12355 -19.12334 -19.12317 -19.12312 -19.12283 -19.11901 -1.02543 -1.01976 -1.00997 -1.00988 -1.00900 -1.00100 -0.99235 -0.54262 -0.53594 -0.52989 -0.52920 -0.52893 -0.52515 -0.52323 -0.43328 -0.42240 -0.40291 -0.40233 -0.40169 -0.38482 -0.37403 -0.32548 -0.32461 -0.32393 -0.32371 -0.32333 -0.32213 -0.31728 0.00890 0.03349 0.05725 0.06165 0.06930 0.08755 0.10446 0.10761 0.12618 0.12938 0.13269 0.13995 0.14397 0.15832 0.15971 0.16592 0.17414 0.18067 0.18611 0.18965 0.19654 0.21105 0.21582 0.21780 0.22327 0.23697 0.25055 0.25158 0.26203 0.26942 0.27895 0.28113 0.28701 0.29719 0.30559 0.35017 0.35642 0.36080 0.36486 0.37650 0.38971 0.48078 0.49134 0.49900 0.50845 0.51710 0.52570 0.55618 0.55940 0.57577 0.60643 0.60810 0.62455 0.63339 0.64313 0.69332 0.91744 0.92298 0.94671 0.95140 0.96188 0.98020 0.98514 0.98994 0.99651 1.00529 1.02974 1.03332 1.06507 1.06924 1.07723 1.08064 1.08883 1.10433 1.10688 1.12007 1.16500 1.19453 1.21107 1.25794 1.26409 1.26957 1.27705 1.29740 1.31454 1.31705 1.32655 1.34135 1.35631 1.36077 1.38384 1.38773 1.40754 1.42856 1.43669 1.44925 1.46524 1.52349 1.55091 1.57199 1.59998 1.61618 1.62235 1.62780 1.64422 1.70994 1.74312 1.75219 1.76094 1.76378 1.78037 1.82233 2.01362 2.01803 2.02390 2.02827 2.04378 2.04785 2.23381 2.25378 2.28680 2.29834 2.32135 2.34043 2.40316 2.53921 2.57232 2.58175 2.58362 2.59203 2.60274 2.60861 2.71065 2.71848 2.73073 2.73627 2.74689 2.75891 2.79936 2.81298 3.06612 3.07575 3.07859 3.08153 3.08843 3.09402 3.09887 3.11753 3.13249 3.14282 3.14756 3.14843 3.19478 3.21331 3.28220 3.29123 3.30953 3.31106 3.31317 3.34431 3.36542 3.65672 3.67125 3.70773 3.71448 3.71954 3.72921 3.75292 3.88670 3.89189 3.90272 3.91429 3.91571 3.92090 3.95300 4.98868 4.99299 4.99437 5.00388 5.00900 5.01724 5.17218 5.34121 5.35851 5.39324 5.40069 5.41315 5.42490 5.49317 5.64224 5.64473 5.64971 5.65243 5.67333 5.68554 5.74826 49.86626 49.87169 49.88661 49.88809 49.90190 49.91721 49.95197 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 -0.882962 0.443623 0.455347 0.421104 -0.733564 0.413177 -0.737470 0.421289 0.319351 0.315707 -0.744590 0.320042 -0.741755 0.421380 0.319981 -0.740457 0.317684 0.417557 -0.733794 0.315996 0.412352 -0.00000 0.2920 2.4614 -0.3167 2.4989 -46.6630 -45.2243 -45.1975 0.0989 -1.5185 2.4964 -0.9681 0.4706 0.4975 0.0989 -1.5185 2.4964 -20.6529 57.5654 0.3694 -2.5614 -31.0276 1.8533 16.7990 -21.6267 -2.5796 5.5758 -1790.2412 -365.9639 -288.6089 2.5193 -193.7600 -1.3244 7.0661 86.5285 7.3411 -366.7654 -342.8250 -122.4055 9.1897 -21.9894 1.7386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572258 RMSD=9.547e-09 PG=C01 [X(H14O7)] 0 -0.207038496 -0.2014792852 -0.1700358525 0 0.6598208986 -0.3864831211 0.2563947716 0 -0.3534156813 0.7673384332 -0.0802324849 0 2.6924881984 -1.0538766875 -0.0748277148 0 -2.7564723507 1.7391667282 2.054077017 0 -2.6560213875 0.7690830995 1.9210139244 0 -2.2603174211 -0.9293851367 1.5199803402 0 -1.4949505078 -0.7577165993 0.9238820129 0 -3.6582520761 1.9416221744 1.7761284962 0 -1.8881293852 -1.3877757595 2.2833703753 0 2.3202543547 -0.800513406 0.8004502148 0 2.3333709341 -1.6102567001 1.3253293472 0 3.1333612736 -1.4340861756 -1.7637549094 0 2.2768237981 -1.2157317171 -2.1969741601 0 3.7669808531 -0.7978733994 -2.1175090255 0 0.620871399 -0.8011589125 -2.7272708139 0 0.1512324349 -1.5881451408 -3.029764146 0 0.233571397 -0.5896185454 -1.8463424781 0 -0.881511666 2.4651953003 0.1564313354 0 -0.1898660652 2.9832410848 0.58605155 0 -1.5569093234 2.3047718347 0.8539846641 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:-.207,-.2015,-.17;.6598,-.3865,.2564;-.3534,.7673,-.0802;2.6925,-1.0539,-.0748;-2.7565,1.7392,2.0541;-2.656,.7691,1.921;-2.2603,-.9294,1.52;-1.495,-.7577,.9239;-3.6583,1.9416,1.7761;-1.8881,-1.3878,2.2834;2.3203,-.8005,.8004;2.3334,-1.6103,1.3253;3.1334,-1.4341,-1.7638;2.2768,-1.2157,-2.197;3.767,-.7979,-2.1175;.6209,-.8012,-2.7273;.1512,-1.5881,-3.0298;.2336,-.5896,-1.8463;-.8815,2.4652,.1564;-.1899,2.9832,.5861;-1.5569,2.3048,.854; 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/ CONF128 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 35 359.1543124313 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) -0.0155175765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983623 0.000000 0.983920 1.572027 0.000000 3.023723 2.164915 3.548857 0.000000 3.900307 4.406939 3.357739 6.482630 0.000000 3.363331 3.886013 3.050735 5.992756 0.984306 0.000000 2.757164 3.227785 3.012611 5.204728 2.766333 1.789470 0.000000 1.778981 2.286131 2.153402 4.315064 3.017152 2.161822 0.985185 0.000000 4.504588 5.135700 3.968244 7.261608 0.965117 1.549292 3.203516 3.562671 0.000000 3.201963 3.406357 3.547743 5.162814 3.253362 2.317973 0.965096 1.549120 3.804671 0.000000 2.772705 1.795677 3.222153 0.984308 5.813322 5.336911 4.638531 3.817441 6.649345 4.500491 0.000000 3.267178 2.332598 3.853230 1.548859 6.136466 5.559688 4.647951 3.942592 6.979872 4.334559 0.965067 0.000000 3.900965 3.361083 4.454002 1.786450 7.702955 7.207526 6.334778 5.394640 8.369719 6.449553 2.763640 3.195851 0.000000 3.362552 3.053092 3.915523 2.168520 7.220591 6.725346 5.872256 4.916890 7.808941 6.119634 3.026358 3.544781 0.984385 0.000000 4.465553 3.931807 4.855724 2.322201 8.148260 7.747256 7.041090 6.077795 8.820393 7.189993 3.256917 3.816849 0.965082 1.549674 0.000000 2.753997 3.012596 3.227419 3.375043 6.381300 5.900020 5.133891 4.220131 6.790755 5.634335 3.915702 4.473350 2.764338 1.787530 3.204657 0.000000 3.198319 3.535745 3.808242 3.933837 6.735814 6.160146 5.191311 4.362436 7.075877 5.694606 4.471640 4.871248 3.243394 2.313087 3.811873 0.965096 0.000000 1.776174 2.155100 2.303265 3.065954 5.438463 4.938501 4.203219 3.269585 5.888613 4.710966 3.377016 3.938320 3.021378 2.165604 3.549913 0.985284 1.550588 0.000000 2.769955 3.243111 1.793771 5.021038 2.764716 3.023150 3.909418 3.369340 3.256967 4.514702 4.618541 5.320818 5.916985 5.390995 6.117753 4.608900 5.258134 3.819215 0.000000 3.273287 3.490800 2.319678 5.004303 3.207848 3.573030 4.524117 3.976448 3.811949 4.987061 4.545709 5.292776 6.006514 5.609025 6.104318 5.094809 5.838497 4.342944 0.965048 0.000000 3.025238 3.537493 2.164454 5.495506 1.788598 2.169087 3.376108 3.063913 2.323331 3.973381 4.967702 5.539305 6.544483 6.033225 6.841052 5.216793 5.758130 4.344546 0.984113 1.549489 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:.0008,-.025,.3289;.5207,.5481,-.2784;-.5364,-.615,-.2468;2.5088,1.0594,-.9661;-3.8454,-.0491,-.3181;-3.3208,.5024,.306;-2.1483,1.3783,1.3357;-1.3254,.9454,1.0101;-4.4745,-.5292,.2343;-2.0721,2.3016,1.0654;1.6788,1.483,-1.2831;1.7387,2.4029,-.9976;3.8553,.1274,-.2521;3.3337,-.4709,.3301;4.2719,-.4506,-.9031;2.1718,-1.3953,1.3256;2.2739,-1.1787,2.2605;1.3438,-.9426,1.0426;-1.7265,-1.633,-1.1215;-1.6178,-1.5447,-2.0763;-2.5365,-1.1182,-.9037; 1.7753673 0.5413491 0.5210985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.77D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.362626581152 -535.376611752150 -0.013985170998 -535.376677790767 -0.000066038617 -535.376690945923 -0.000013155156 -535.376698329497 -0.000007383573 -535.376698374972 -0.000000045476 -535.376698389584 -0.000000014611 -535.376698389780 -0.000000000197 -535.376698390 8 5.334610270064e+02 -1.984597954455e+03 5.566120705524e+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. PT431.400S Mon Apr 24 20:20:03 2023 -19.12336 -19.12329 -19.12307 -19.12296 -19.12294 -19.12267 -19.11871 -1.02439 -1.01866 -1.00887 -1.00877 -1.00793 -0.99985 -0.99124 -0.54150 -0.53475 -0.52869 -0.52801 -0.52773 -0.52398 -0.52212 -0.43340 -0.42257 -0.40306 -0.40257 -0.40191 -0.38515 -0.37439 -0.32565 -0.32482 -0.32418 -0.32397 -0.32360 -0.32241 -0.31737 0.00777 0.03239 0.05548 0.05997 0.06763 0.08532 0.10342 0.10666 0.12500 0.12834 0.13093 0.13890 0.14264 0.15699 0.15856 0.16468 0.17314 0.17925 0.18447 0.18751 0.19406 0.20862 0.21299 0.21596 0.22120 0.23453 0.24748 0.24961 0.25909 0.26497 0.27679 0.27956 0.28506 0.29124 0.29342 0.33678 0.34431 0.34870 0.35261 0.35777 0.37572 0.45461 0.47119 0.48288 0.48428 0.49456 0.49804 0.50157 0.51993 0.53478 0.54129 0.54563 0.55646 0.55787 0.56753 0.58838 0.62142 0.63627 0.66240 0.68176 0.68681 0.69769 0.70051 0.70469 0.71540 0.73263 0.73993 0.75221 0.76622 0.76731 0.77733 0.78685 0.80845 0.81556 0.81908 0.83282 0.83929 0.85167 0.86391 0.86885 0.87534 0.89581 0.90756 0.92700 0.93243 0.93908 0.94527 0.95204 0.97869 0.98485 0.99054 1.00745 1.01687 1.02359 1.03245 1.03810 1.04605 1.06231 1.06336 1.07798 1.08401 1.08636 1.09585 1.10548 1.11335 1.12299 1.12765 1.13729 1.15009 1.16359 1.17013 1.18441 1.20171 1.21771 1.22308 1.25593 1.26650 1.27899 1.30304 1.30983 1.31302 1.32034 1.33636 1.33822 1.40406 1.42294 1.42674 1.44966 1.47729 1.49186 1.50181 1.53004 1.53590 1.54515 1.57319 1.58271 1.59045 1.60543 1.61063 1.61753 1.62417 1.63074 1.64151 1.68336 1.71721 1.76482 1.79162 1.82029 1.87671 1.88096 1.90134 1.91647 2.04803 2.16529 2.18153 2.18537 2.19563 2.23795 2.25423 2.32119 2.41457 2.68875 2.69420 2.72764 2.73466 2.74012 2.74312 2.75847 2.76547 2.77102 2.78079 2.82907 2.83791 2.94964 2.96269 3.04809 3.08930 3.11675 3.14187 3.14406 3.14997 3.15946 3.17925 3.18305 3.23503 3.24710 3.26273 3.28453 3.29260 3.29873 3.30803 3.31579 3.33716 3.35811 3.40601 3.41964 3.43146 3.44510 3.45542 3.45995 3.47558 3.49470 3.51267 3.52086 3.52880 3.54683 3.56772 3.58668 3.60818 3.69621 3.76787 3.76975 3.77214 3.77685 3.80940 3.83188 3.91774 4.00536 4.01051 4.02747 4.03107 4.03278 4.05666 4.13289 4.15505 4.19878 4.20352 4.20662 4.21135 4.24687 4.25447 4.28677 4.29180 4.31233 4.31726 4.32587 4.36187 4.42046 4.62888 4.63014 4.63537 4.64208 4.64813 4.66519 4.74203 4.84503 4.84826 4.85200 4.85837 4.86241 4.89894 4.94706 5.02351 5.02798 5.03599 5.04461 5.04804 5.05034 5.08046 5.13036 5.14355 5.14565 5.15546 5.16586 5.18283 5.26203 5.26636 5.27679 5.28209 5.28795 5.30586 5.32327 5.33999 5.34981 5.35157 5.35503 5.36353 5.37784 5.38646 5.39431 5.40493 5.42630 5.43376 5.44673 5.45887 5.48353 5.56460 5.58135 5.58487 5.58714 5.58851 5.60259 5.60624 5.62511 5.64345 5.67832 5.69831 5.70864 5.71301 5.73411 5.73854 5.78333 5.78826 5.81333 5.82190 5.90879 5.91481 5.98914 6.90799 6.92364 6.95747 6.96621 6.97702 6.98659 6.99741 7.00111 7.00844 7.02053 7.04537 7.05638 7.09193 7.14266 14.35934 14.36173 14.36428 14.36825 14.37048 14.37572 14.38650 14.38895 14.39162 14.39283 14.39639 14.39877 14.42658 14.43141 14.45048 14.45463 14.45922 14.46313 14.46895 14.48373 14.52021 14.66816 14.67047 14.67146 14.67261 14.68044 14.68489 14.74588 15.04928 15.06022 15.06123 15.06359 15.06555 15.07034 15.07371 49.99936 50.00362 50.00614 50.00666 50.00710 50.02187 50.07817 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 -0.988805 0.507300 0.513969 0.490278 -0.787895 0.492361 -0.802630 0.510060 0.294822 0.287738 -0.796058 0.293204 -0.785544 0.491553 0.293930 -0.804229 0.292875 0.507834 -0.786492 0.289895 0.485834 -0.00000 0.2725 2.3312 -0.3243 2.3694 -46.0788 -44.7407 -44.7543 0.0615 -1.5031 2.3941 -0.8875 0.4505 0.4370 0.0615 -1.5031 2.3941 -19.9604 55.5078 0.3323 -2.2888 -29.9764 1.7841 16.0422 -20.8857 -2.4722 5.3394 -1773.0300 -361.8874 -285.7205 4.8196 -187.6161 -2.2893 6.7336 83.8271 7.1738 -364.4109 -339.7134 -121.7519 8.9189 -21.2832 0.4276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF128 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3766984 RMSD=9.542e-09 Dipole=0.3060761,-0.5589642,0.6803353 Quadrupole=0.4750453,1.1419679,-1.6170132,1.094015,-0.5133226,-1.1014556 PG=C01 [X(H14O7)] 0 -0.207038496 -0.2014792852 -0.1700358525 0 0.6598208986 -0.3864831211 0.2563947716 0 -0.3534156813 0.7673384332 -0.0802324849 0 2.6924881984 -1.0538766875 -0.0748277148 0 -2.7564723507 1.7391667282 2.054077017 0 -2.6560213875 0.7690830995 1.9210139244 0 -2.2603174211 -0.9293851367 1.5199803402 0 -1.4949505078 -0.7577165993 0.9238820129 0 -3.6582520761 1.9416221744 1.7761284962 0 -1.8881293852 -1.3877757595 2.2833703753 0 2.3202543547 -0.800513406 0.8004502148 0 2.3333709341 -1.6102567001 1.3253293472 0 3.1333612736 -1.4340861756 -1.7637549094 0 2.2768237981 -1.2157317171 -2.1969741601 0 3.7669808531 -0.7978733994 -2.1175090255 0 0.620871399 -0.8011589125 -2.7272708139 0 0.1512324349 -1.5881451408 -3.029764146 0 0.233571397 -0.5896185454 -1.8463424781 0 -0.881511666 2.4651953003 0.1564313354 0 -0.1898660652 2.9832410848 0.58605155 0 -1.5569093234 2.3047718347 0.8539846641