Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF69 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3402,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2451,-1.8099,-1.7858;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071494/Gau-22948.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071494/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF69 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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 12 15 14 15 17 18 19 20 21 0.9764 0.977 1.7557 1.8792 1.841 0.9728 1.9144 0.9818 0.962 1.7236 1.7384 0.9858 0.9622 2.0169 0.9699 1.8299 0.9619 0.9789 0.9881 0.9618 1.6995 0.9626 0.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 1 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 12 10 12 12 12 15 15 11 14 15 15 4 17 18 17 18 18 20 21 21 102.9125 95.4142 94.7041 164.3751 163.9204 104.7763 102.5234 105.6869 110.047 116.6578 107.984 105.6958 89.8221 122.7307 102.7026 97.061 93.4297 156.6051 102.2479 89.3373 104.2655 85.9557 102.781 117.6876 116.1208 125.3793 105.9415 103.0956 103.9817 104.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 1 11 16 5 1 5 1 11 16 5 3 6 8 15 17 21 3 6 8 15 17 21 16 7 7 13 19 19 16 7 7 13 19 19 5 16 4 1 7 1 5 16 4 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7493 169.6613 168.9629 176.115 177.0068 167.5124 178.4419 181.2511 180.9871 182.8266 180.8231 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 D41 D42 D43 D44 D45 D46 3 8 2 2 2 3 3 3 2 2 2 8 8 8 1 1 16 16 11 11 11 9 9 9 21 21 21 6 6 9 9 6 8 10 4 15 4 4 12 12 3 3 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 2 2 7 7 7 7 7 7 16 16 16 16 16 16 13 13 11 11 16 16 16 7 7 7 7 7 7 19 19 19 19 12 12 12 12 12 13 13 13 13 19 19 19 19 19 19 13 13 6 10 12 6 10 12 4 17 18 4 17 18 14 15 12 15 3 17 18 8 10 12 8 10 12 17 20 17 20 11 11 11 7 7 2 14 2 14 20 21 20 21 20 21 41.7782 -54.3206 154.8141 -74.3892 48.0893 51.7425 -177.4608 -54.9823 -41.4388 -156.3817 85.0687 53.5686 -61.3743 -179.9239 -99.2722 5.1852 -31.38 63.7672 -23.2998 78.9594 -144.706 76.3916 -44.6438 172.034 -33.4545 -154.4899 62.1879 -20.1546 86.8925 -129.354 -22.307 -89.9496 21.1133 129.7519 31.7943 -66.2388 -47.6201 52.9112 55.211 155.7422 -47.5507 60.3245 -137.7456 -29.8704 75.9778 -176.1471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 384.9244322990 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= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00068 0.00144 0.00371 0.00504 0.00594 0.00689 0.00941 0.00968 0.01264 0.01409 0.01529 0.01855 0.02297 0.02654 0.03075 0.03194 0.03757 0.03768 0.03996 0.04434 0.04788 0.05111 0.05430 0.05592 0.05684 0.05997 0.06242 0.06758 0.06937 0.07136 0.07343 0.07796 0.08067 0.08516 0.09281 0.09366 0.09616 0.10630 0.12263 0.12523 0.15611 0.16512 0.45934 0.47109 0.47538 0.48182 0.49382 0.49883 0.50064 0.50462 0.52036 0.54982 0.55007 0.55060 0.55191 0.56104 -9.67452406e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 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 D41 D42 D43 D44 D45 D46 1.84833 1.85018 3.38749 3.57290 3.48628 1.85001 3.50147 1.85917 1.82360 3.32802 3.33333 1.86408 1.82385 3.64473 1.84340 3.46128 1.82345 1.85724 1.86602 1.82333 3.29671 1.82380 1.86360 1.80147 1.67619 1.66749 2.84793 2.91724 1.83649 1.85343 1.91147 1.95444 2.06829 1.81445 1.85357 1.56566 2.14364 1.79631 1.69428 1.65940 2.77036 1.95012 1.54333 1.83544 1.45396 1.96857 2.13950 1.89718 2.12348 1.85449 1.92106 1.81989 1.83713 3.04816 3.05041 2.91166 2.92332 3.02954 3.10508 2.93368 3.07009 3.13628 3.21103 3.11183 3.21870 0.90417 -0.79151 2.64621 -1.26379 0.86907 0.84163 -3.06837 -0.93550 -0.77987 -2.62577 1.33552 0.89536 -0.95054 3.01074 -1.97930 -0.13435 -0.51248 1.17857 -0.41787 1.53413 -2.58872 1.28867 -0.90590 2.93608 -0.74111 -2.93568 0.90630 -0.07179 1.95396 -2.04930 -0.02355 -1.62152 0.34386 2.24959 0.57727 -1.14131 -0.80172 1.11306 0.99800 2.91279 -1.24958 0.70340 -2.79239 -0.83941 1.17176 3.12474 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00019 -0.00002 -0.00001 0.00019 0.00004 -0.00002 -0.00001 0.00017 -0.00002 0.00040 -0.00000 -0.00003 0.00000 -0.00000 -0.00012 -0.00001 -0.00004 0.00005 -0.00000 0.00014 -0.00005 -0.00009 -0.00005 0.00018 0.00027 0.00037 0.00036 -0.00110 -0.00001 -0.00019 0.00053 0.00023 -0.00024 -0.00015 0.00019 -0.00031 -0.00015 -0.00004 -0.00000 0.00034 0.00003 -0.00028 -0.00005 -0.00004 0.00028 -0.00015 0.00005 -0.00000 0.00024 0.00009 0.00016 -0.00005 -0.00004 0.00002 0.00011 -0.00004 -0.00020 -0.00028 0.00013 -0.00078 -0.00094 -0.00100 -0.00028 0.00024 -0.00106 -0.00035 0.00017 -0.00012 0.00022 -0.00017 -0.00009 0.00024 -0.00015 0.00117 0.00104 0.00097 0.00079 -0.00066 -0.00030 -0.00067 0.00137 0.00075 0.00083 0.00096 0.00034 0.00042 -0.00021 0.00008 -0.00039 -0.00010 -0.00020 0.00002 -0.00000 -0.00025 0.00001 -0.00042 -0.00076 -0.00021 -0.00055 -0.00028 -0.00016 -0.00023 -0.00011 0.00015 0.00028 -0.00002 0.00001 -0.00005 0.00005 -0.00008 0.00001 -0.00020 -0.00003 -0.00000 0.00027 0.00023 0.00000 -0.00000 0.00016 -0.00001 0.00029 -0.00000 -0.00003 -0.00001 -0.00001 0.00010 0.00000 -0.00003 0.00000 0.00022 0.00011 -0.00006 0.00012 -0.00001 0.00006 0.00006 -0.00021 0.00017 0.00003 -0.00003 0.00002 -0.00006 0.00001 0.00006 0.00009 0.00001 0.00019 0.00032 0.00000 0.00000 -0.00006 -0.00008 -0.00001 0.00008 0.00006 0.00004 -0.00007 -0.00003 -0.00014 -0.00018 -0.00003 -0.00054 0.00006 0.00006 -0.00005 0.00009 0.00039 0.00001 -0.00020 -0.00013 -0.00035 -0.00051 0.00004 0.00016 0.00004 0.00002 0.00014 0.00002 -0.00015 -0.00013 -0.00008 0.00007 0.00009 0.00014 0.00039 0.00054 -0.00030 -0.00019 0.00038 0.00031 0.00045 -0.00006 0.00006 -0.00010 -0.00010 0.00001 -0.00014 0.00020 0.00020 0.00015 0.00015 0.00035 0.00014 0.00010 -0.00042 -0.00050 -0.00007 0.00011 -0.00007 0.00011 0.00002 -0.00000 0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00008 0.00003 -0.00004 0.00000 -0.00038 -0.00005 -0.00001 0.00046 0.00027 -0.00002 -0.00001 0.00033 -0.00003 0.00069 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 0.00005 0.00021 0.00025 -0.00012 0.00003 -0.00006 0.00025 0.00033 0.00016 0.00053 -0.00106 -0.00004 -0.00017 0.00046 0.00024 -0.00019 -0.00005 0.00020 -0.00012 0.00017 -0.00004 0.00000 0.00027 -0.00005 -0.00029 0.00003 0.00002 0.00032 -0.00022 0.00002 -0.00014 0.00006 0.00006 -0.00037 0.00001 0.00002 -0.00002 0.00020 0.00035 -0.00019 -0.00047 -0.00000 -0.00113 -0.00145 -0.00095 -0.00012 0.00028 -0.00104 -0.00021 0.00019 -0.00027 0.00008 -0.00025 -0.00002 0.00033 -0.00001 0.00156 0.00158 0.00067 0.00061 -0.00028 0.00001 -0.00022 0.00131 0.00081 0.00073 0.00086 0.00036 0.00028 -0.00001 0.00028 -0.00024 0.00005 0.00014 0.00016 0.00010 -0.00067 -0.00049 -0.00049 -0.00065 -0.00027 -0.00043 -0.00026 -0.00016 -0.00020 -0.00010 0.00014 0.00024 1.84832 1.85017 3.38741 3.57293 3.48624 1.85001 3.50108 1.85912 1.82359 3.32848 3.33360 1.86406 1.82384 3.64506 1.84337 3.46197 1.82345 1.85718 1.86600 1.82332 3.29668 1.82379 1.86353 1.80152 1.67641 1.66774 2.84781 2.91727 1.83643 1.85367 1.91180 1.95460 2.06882 1.81339 1.85353 1.56549 2.14410 1.79655 1.69409 1.65935 2.77056 1.94999 1.54350 1.83540 1.45396 1.96884 2.13945 1.89689 2.12351 1.85451 1.92138 1.81968 1.83715 3.04802 3.05047 2.91172 2.92295 3.02955 3.10510 2.93366 3.07029 3.13662 3.21083 3.11135 3.21870 0.90304 -0.79296 2.64526 -1.26391 0.86935 0.84059 -3.06858 -0.93531 -0.78013 -2.62568 1.33526 0.89534 -0.95021 3.01074 -1.97774 -0.13277 -0.51180 1.17918 -0.41814 1.53414 -2.58894 1.28998 -0.90509 2.93681 -0.74025 -2.93532 0.90658 -0.07180 1.95423 -2.04954 -0.02351 -1.62138 0.34402 2.24969 0.57660 -1.14180 -0.80222 1.11241 0.99773 2.91236 -1.24984 0.70324 -2.79258 -0.83950 1.17190 3.12498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001628 0.000629 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.837539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 12 15 14 15 17 18 19 20 21 0.9781 0.9791 1.7926 1.8907 1.8449 0.979 1.8529 0.9838 0.965 1.7611 1.7639 0.9864 0.9651 1.9287 0.9755 1.8316 0.9649 0.9828 0.9875 0.9649 1.7445 0.9651 0.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 A30 2 2 3 1 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 12 10 12 12 12 15 15 11 14 15 15 4 17 18 17 18 18 20 21 21 103.2164 96.0388 95.54 163.1745 167.1455 105.2231 106.1935 109.5191 111.9812 118.504 103.9603 106.2015 89.7056 122.8214 102.9212 97.0749 95.0769 158.7302 111.7334 88.4263 105.1629 83.3055 112.7907 122.5843 108.7006 121.6667 106.2543 110.0687 104.2722 105.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 5 1 11 16 5 1 5 1 11 16 3 6 8 15 17 21 3 6 8 15 17 16 7 7 13 19 19 16 7 7 13 19 5 16 4 1 7 1 5 16 4 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.6466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7757 166.8258 167.4942 173.58 177.9079 168.0877 175.903 179.6953 183.9784 178.2946 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 D41 D42 D43 D44 D45 3 8 2 2 2 3 3 3 2 2 2 8 8 8 1 1 16 16 11 11 11 9 9 9 21 21 21 6 6 9 9 6 8 10 4 15 4 4 12 12 3 3 4 4 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 16 16 16 16 16 2 2 7 7 7 7 7 7 16 16 16 16 16 16 13 13 11 11 16 16 16 7 7 7 7 7 7 19 19 19 19 12 12 12 12 12 13 13 13 13 19 19 19 19 19 13 13 6 10 12 6 10 12 4 17 18 4 17 18 14 15 12 15 3 17 18 8 10 12 8 10 12 17 20 17 20 11 11 11 7 7 2 14 2 14 20 21 20 21 20 51.8053 -45.3504 151.6166 -72.4097 49.7943 48.2219 -175.8044 -53.6004 -44.683 -150.4454 76.5195 51.3002 -54.4622 172.5027 -113.4055 -7.6975 -29.3628 67.5271 -23.9422 87.8989 -148.3229 73.8351 -51.9043 168.2249 -42.4625 -168.2019 51.9273 -4.1133 111.9535 -117.4164 -1.3496 -92.9062 19.7017 128.8921 33.0752 -65.3921 -45.9354 63.7738 57.1815 166.8906 -71.5956 40.3018 -159.992 -48.0946 67.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181208849 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:-.2201,.6907,-1.8001;.2085,-.042,-2.2826;.436,.9114,-1.1106;1.4886,-1.006,.2208;-2.067,.2857,2.2339;-1.9456,-.184,1.3803;-1.5687,-.9841,-.1163;-1.1847,-.3401,-.7564;-2.8646,.8102,2.114;-2.3011,-1.4043,-.5776;1.2063,-1.9192,.0404;.2394,-1.8557,.0817;1.1564,-1.5995,-2.7377;2.0177,-1.2494,-2.9844;1.2452,-1.8099,-1.7859;1.5814,.903,.3306;1.0407,1.3247,1.042;2.3859,1.4261,.2651;-.0018,2.0375,2.1792;-.3519,2.7995,1.7066;-.763,1.4128,2.2291; 0.000000 0.976353 0.000000 0.976993 1.527775 0.000000 3.143640 2.972364 2.560674 0.000000 4.455149 5.067927 4.224001 4.285220 0.000000 3.722550 4.251694 3.616119 3.716655 0.981836 0.000000 2.731073 2.956127 2.932578 3.075845 2.717371 1.738385 0.000000 1.755726 2.087900 2.078085 2.923119 3.179894 2.273446 0.985766 0.000000 4.725280 5.431424 4.615441 5.082568 0.962024 1.539902 3.142173 3.519158 0.000000 3.195978 3.325836 3.624651 3.893276 3.288639 2.334239 0.962181 1.552648 3.530764 0.000000 3.497665 3.148922 3.151279 0.972761 4.515327 3.839415 2.932505 2.974090 5.321848 3.598451 0.000000 3.199499 2.980049 3.019493 1.517214 3.812742 3.042212 2.016925 2.242180 4.568572 2.663149 0.969918 0.000000 2.831688 1.879179 3.077439 3.035697 6.217774 5.346351 3.830952 3.315443 6.746387 4.081458 2.796831 2.975864 0.000000 3.189674 2.285493 3.268290 3.257693 6.802322 5.991067 4.599793 4.005752 7.353377 4.946568 3.202485 3.595980 0.961896 0.000000 2.898292 2.108771 2.918241 2.175406 5.614303 4.780050 3.374447 3.020626 6.242105 3.768317 1.829890 2.121697 0.978854 1.532131 0.000000 2.798285 3.099442 1.840980 1.914413 4.161075 3.837074 3.699158 3.221535 4.791226 4.606760 2.861829 3.077945 3.982145 3.976471 3.457239 0.000000 3.173189 3.689590 2.273832 2.511343 3.486786 3.362766 3.671586 3.310286 4.082240 4.608424 3.399059 3.417473 4.780170 4.877718 4.226608 0.988069 0.000000 3.405449 3.658822 2.441257 2.592718 5.000458 4.753677 4.646799 4.112426 5.600415 5.539754 3.554319 3.925761 4.436523 4.225315 3.997465 0.961799 1.556715 0.000000 4.206749 4.927087 3.504700 3.914005 2.708683 3.058064 4.105430 3.958561 3.115435 4.973202 4.657282 4.428893 6.224551 6.445532 5.663876 2.685334 1.699457 3.120645 0.000000 4.094075 4.929654 3.481723 4.480672 3.088517 3.398186 4.372531 4.076416 3.230633 5.166124 5.241259 4.965983 6.432517 6.634268 5.999529 3.037681 2.134474 3.385128 0.962567 0.000000 4.129256 4.838941 3.583665 3.866909 1.723607 2.160725 3.448905 3.487630 2.189285 4.263691 4.446463 4.037206 6.117718 6.480706 5.526132 3.059453 2.161032 3.711126 0.985996 1.537875 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:.9783,.1456,-1.7028;1.8746,.0336,-1.3321;.5956,.847,-1.1406;.8759,.6553,1.3975;-2.7395,-1.3396,.2518;-1.7988,-1.5684,.088;-.0949,-1.8232,-.1438;.2581,-1.1745,-.7967;-3.2123,-1.6842,-.5119;.1721,-2.6893,-.4669;1.3352,-.1187,1.7665;.8853,-.8605,1.3329;3.3465,-.1403,-.1769;3.7203,.7459,-.1879;2.7337,-.1341,.5864;-.0735,1.8552,.2469;-1.0478,1.7083,.1738;.0537,2.8078,.2089;-2.695,1.3524,-.0454;-2.8235,1.4871,-.9898;-2.7446,.3742,.0686; 1.6553307 0.8080677 0.7081333 -19.12771 -19.12366 -19.12330 -19.12298 -19.12259 -19.11941 -19.11501 -1.02910 -1.02039 -1.01788 -1.01062 -1.00670 -1.00016 -0.99480 -0.54044 -0.53575 -0.53308 -0.53052 -0.52958 -0.52339 -0.51955 -0.43691 -0.42375 -0.40699 -0.40228 -0.39953 -0.39472 -0.37598 -0.32897 -0.32674 -0.32349 -0.32276 -0.32028 -0.31722 -0.31673 0.00778 0.04054 0.05026 0.07207 0.07648 0.09016 0.10794 0.11279 0.12433 0.12600 0.13447 0.14817 0.15513 0.16802 0.16916 0.17277 0.18401 0.18748 0.18956 0.19791 0.20776 0.21869 0.22360 0.22854 0.23453 0.24171 0.24834 0.25735 0.26553 0.26741 0.27532 0.29101 0.29714 0.30183 0.32384 0.34995 0.37017 0.41125 0.42970 0.43639 0.46022 0.48593 0.50188 0.51293 0.52085 0.54274 0.54710 0.55382 0.57306 0.57886 0.59761 0.60839 0.62509 0.64270 0.66144 0.68170 0.92095 0.93788 0.96287 0.97357 0.97688 0.98170 0.98922 1.01336 1.02220 1.03146 1.04022 1.04770 1.05287 1.06664 1.07794 1.08391 1.09237 1.10147 1.10926 1.11984 1.13916 1.20569 1.23115 1.24492 1.25894 1.27472 1.29065 1.30196 1.31109 1.33104 1.34420 1.35900 1.36979 1.39975 1.40387 1.41975 1.44058 1.44566 1.46447 1.47978 1.50757 1.55209 1.57371 1.59031 1.60805 1.62027 1.63537 1.64709 1.68347 1.70813 1.71275 1.74006 1.75706 1.77961 1.82871 1.84201 2.02671 2.02884 2.03754 2.04981 2.06554 2.18546 2.22939 2.28375 2.29811 2.30710 2.35156 2.38418 2.40887 2.45961 2.54081 2.56184 2.59532 2.61015 2.64694 2.67237 2.68252 2.70165 2.72334 2.72798 2.76241 2.78453 2.81313 2.84631 3.07673 3.08914 3.09982 3.10234 3.10973 3.11709 3.12285 3.13339 3.13885 3.14583 3.16563 3.18299 3.18868 3.20529 3.29306 3.30860 3.31597 3.32598 3.34507 3.36797 3.38491 3.68277 3.68630 3.71110 3.71632 3.74073 3.75108 3.77798 3.90540 3.90841 3.91426 3.91750 3.93370 3.94154 3.95918 4.98730 5.00554 5.01421 5.02504 5.04170 5.05348 5.07639 5.33968 5.39970 5.40955 5.42200 5.44184 5.45897 5.50190 5.66475 5.66858 5.67786 5.68415 5.68760 5.70315 5.73363 49.87429 49.88825 49.89490 49.90779 49.92299 49.93719 49.97568 1-A. -1.6249 1.3693 -4.1560 4.6677 -53.8435 -31.5525 -59.9449 9.5578 10.4889 2.6969 -5.3965 16.8944 -11.4979 9.5578 10.4889 2.6969 -13.3457 2.1790 -5.7939 8.8473 17.5996 -38.6416 -21.2258 0.9468 -15.3074 -1.4798 -1294.9027 -317.3714 -384.1632 171.4806 109.8375 17.2634 23.7369 3.1463 5.8455 -278.2147 -260.5746 -123.7195 3.8433 33.2765 -7.3011 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; 0.000000 0.978095 0.000000 0.979074 1.533995 0.000000 3.053402 2.914012 2.457589 0.000000 4.523214 5.126410 4.257277 4.157277 0.000000 3.774832 4.305733 3.641008 3.620628 0.983829 0.000000 2.762209 3.000111 2.957522 3.038350 2.743611 1.763923 0.000000 1.792584 2.130477 2.123868 2.886934 3.240942 2.320998 0.986430 0.000000 4.811246 5.516823 4.650253 4.954042 0.965009 1.548466 3.192523 3.596377 0.000000 3.262097 3.397763 3.676244 3.860007 3.339467 2.380711 0.965139 1.560708 3.632069 0.000000 3.418632 3.102515 3.065149 0.978984 4.351139 3.710263 2.859724 2.909475 5.176243 3.526885 0.000000 3.131614 2.955201 2.948143 1.528749 3.658638 2.910815 1.928706 2.161805 4.434967 2.582503 0.975487 0.000000 2.841060 1.890695 3.103742 3.045747 6.206666 5.343455 3.821726 3.311379 6.772737 4.070072 2.797711 2.986821 0.000000 3.350292 2.420107 3.468825 3.374933 6.910342 6.099323 4.680230 4.119118 7.500293 5.000960 3.264882 3.672347 0.964930 0.000000 2.886807 2.106794 2.910518 2.180592 5.573712 4.759774 3.371747 3.021525 6.234660 3.766420 1.831629 2.150038 0.982811 1.546969 0.000000 2.807967 3.107631 1.844860 1.852896 4.183316 3.874407 3.766548 3.309610 4.789276 4.682247 2.815781 3.067930 4.015308 4.167600 3.459396 0.000000 3.323940 3.802799 2.406223 2.362529 3.546200 3.449027 3.798234 3.493841 4.133778 4.752930 3.265940 3.352254 4.838167 5.084579 4.223335 0.987453 0.000000 3.459922 3.681483 2.500342 2.498256 5.046473 4.809023 4.718318 4.218865 5.634393 5.621571 3.465260 3.888368 4.449781 4.397218 3.959966 0.964864 1.561852 0.000000 4.552525 5.187623 3.790005 3.675847 2.745005 3.147012 4.259157 4.238879 3.221822 5.167847 4.390480 4.242579 6.322534 6.693867 5.650399 2.727763 1.744543 3.194172 0.000000 4.814306 5.560880 4.087452 4.442685 3.181383 3.646231 4.808777 4.682830 3.395123 5.676337 5.205313 5.023733 6.885841 7.235617 6.303426 3.210303 2.265033 3.560206 0.965113 0.000000 4.369673 5.025088 3.764648 3.673198 1.761115 2.244069 3.578486 3.708307 2.273420 4.428451 4.224575 3.869830 6.182390 6.684372 5.511397 3.086847 2.205501 3.764717 0.986173 1.550799 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-.0003,-1.7133;2.0397,-.0191,-1.2517;.701,.7297,-1.2678;.6786,.8083,1.1885;-2.6833,-1.4154,.1709;-1.7333,-1.6381,.0455;.0108,-1.8801,-.0597;.4212,-1.312,-.7538;-3.1372,-1.8058,-.586;.3436,-2.7733,-.2113;1.1005,.0904,1.7032;.7251,-.7155,1.3017;3.3763,-.075,.0844;3.8797,.7474,.1209;2.6684,.0267,.7586;-.1245,1.8839,-.0888;-1.102,1.7514,-.045;.0181,2.8379,-.1099;-2.789,1.3263,.0844;-3.2581,1.5846,-.7185;-2.7921,.3401,.0809; 1.6414167 0.8054720 0.6921873 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= 2.86D-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 -6.39296729e-01 5.38715223e-01 -1.63509080e+00 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 -0.001985025 0.001373550 -0.000935612 0.000516479 -0.001629888 -0.001745258 0.001997423 0.000667316 0.002214778 0.001123402 0.004199795 0.000603537 0.001147171 -0.000515116 0.003129949 0.000473458 -0.001747593 -0.002701972 0.001993640 -0.001043214 0.002394263 0.000622436 0.000706838 -0.001238151 -0.003056782 0.001655589 0.000238820 -0.002389885 -0.001551129 -0.001097525 0.001418690 -0.002700990 -0.000700659 -0.004274762 0.000240755 0.000447649 -0.002540390 -0.000075388 -0.001893973 0.003120553 0.000849967 -0.001867420 0.000322033 -0.000917425 0.003028752 -0.000862347 -0.003288841 -0.001962743 -0.000034594 0.000516320 0.000947734 0.002762727 0.001327764 -0.000223288 0.001442923 0.000087075 0.001777849 -0.000545591 0.003256282 -0.000833154 -0.001251559 -0.001411668 0.000416423 0.004274762 0.001812471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359330966207 -535.359331958179 -0.000000991972 -535.359331961983 -0.000000003804 -535.359331968441 -0.000000006458 -535.359331968892 -0.000000000451 -535.359331968893 -0.000000000001 -535.359331969 6 5.335113766840e+02 -2.031850753315e+03 5.800139051370e+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) PT7599S Mon Apr 24 19:52:34 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 -0.751966 0.381968 0.386460 0.369756 -0.758642 0.436113 -0.742383 0.394379 0.318855 0.335268 -0.694521 0.338964 -0.715255 0.314055 0.388371 -0.803273 0.453377 0.341058 -0.745583 0.308256 0.444744 -0.00000 -19.13001 -19.12714 -19.12385 -19.12368 -19.12216 -19.11536 -19.11523 -1.02743 -1.01829 -1.01670 -1.00915 -1.00240 -1.00057 -0.99326 -0.54131 -0.53791 -0.53277 -0.53193 -0.52907 -0.52130 -0.51779 -0.43788 -0.42332 -0.40419 -0.40023 -0.39639 -0.39239 -0.37277 -0.32960 -0.32826 -0.32529 -0.32204 -0.32023 -0.31700 -0.31463 0.00803 0.04077 0.04905 0.07265 0.07638 0.08794 0.10669 0.11370 0.12596 0.12712 0.13274 0.14311 0.15355 0.16541 0.16947 0.17539 0.18131 0.18956 0.19062 0.19388 0.21375 0.21803 0.22351 0.22954 0.23417 0.23904 0.24287 0.25941 0.26393 0.27292 0.28078 0.28331 0.29010 0.30138 0.30850 0.35198 0.36891 0.38192 0.40011 0.44220 0.45922 0.48959 0.49994 0.51351 0.52275 0.53173 0.54650 0.55257 0.57626 0.57751 0.59586 0.59723 0.61529 0.63987 0.65998 0.66749 0.93376 0.93970 0.96850 0.97575 0.98378 0.98941 0.99576 1.00902 1.02082 1.02552 1.03352 1.04529 1.06073 1.06366 1.07154 1.08510 1.09304 1.10016 1.10907 1.11224 1.14150 1.21344 1.23406 1.24010 1.25398 1.26135 1.28469 1.30854 1.31153 1.32110 1.34175 1.35017 1.36441 1.38246 1.40620 1.41455 1.41824 1.44887 1.46071 1.47266 1.50976 1.55545 1.58266 1.59944 1.60666 1.61469 1.62858 1.64909 1.66801 1.69667 1.71663 1.73791 1.77100 1.78936 1.83154 1.84163 2.02321 2.02802 2.03436 2.04352 2.06243 2.18910 2.23473 2.27589 2.28424 2.31968 2.32934 2.36362 2.38122 2.44006 2.52716 2.54521 2.55938 2.58274 2.60275 2.66430 2.68565 2.70031 2.70965 2.71693 2.75072 2.77425 2.79413 2.83228 3.07062 3.08658 3.09068 3.10134 3.10427 3.11870 3.12569 3.13239 3.14066 3.15128 3.15791 3.17133 3.18186 3.19713 3.29046 3.30651 3.30833 3.31829 3.32863 3.35915 3.38598 3.68844 3.68885 3.70658 3.71958 3.72653 3.73755 3.76696 3.89447 3.90541 3.91253 3.91530 3.92680 3.93698 3.94832 4.98062 4.99785 5.00851 5.01233 5.04268 5.05242 5.06775 5.33007 5.38136 5.40733 5.41598 5.43756 5.45833 5.48959 5.64831 5.66098 5.66530 5.67257 5.68185 5.68917 5.72421 49.86614 49.87806 49.88778 49.90651 49.91731 49.92600 49.97157 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 -0.742276 0.374369 0.384403 0.380835 -0.754827 0.433180 -0.736912 0.388078 0.320739 0.339709 -0.721562 0.349928 -0.725608 0.320083 0.387748 -0.790304 0.446267 0.344655 -0.753675 0.319145 0.436025 -0.00000 -7.60240503e-01 5.68575117e-01 -1.55220139e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9323 1.4452 -3.9453 4.6247 -47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309 -1.2840 16.7643 -15.4803 6.9032 12.2358 0.8309 -20.3206 2.4228 -3.1530 4.5740 27.0127 -39.5330 -18.7019 -1.0598 -15.3600 0.9709 -1161.5783 -311.0777 -371.8359 134.1531 132.7535 0.8506 9.2549 13.1222 -3.0158 -257.7418 -263.8954 -129.1574 4.3088 38.1239 -3.0566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.359332 7.454E-9 1.495E-5 13.1227748,0.5295985,-13.6523733,3.7400657,-5.5600443,5.4314211 C01 [X(H14O7)] -0.4144552 1.7540016 -0.2495553 0.000015490 -0.000031082 -0.000000557 -0.000020598 0.000008680 -0.000015430 0.000003850 0.000008769 0.000002368 -0.000014737 0.000020920 0.000004907 -0.000010671 -0.000017477 -0.000017166 -0.000002269 0.000012402 0.000023596 -0.000004339 -0.000032084 -0.000011547 -0.000011492 0.000018135 -0.000000134 -0.000004912 -0.000008357 -0.000007177 0.000012299 -0.000008880 -0.000007175 0.000007916 -0.000003995 0.000006764 0.000013921 0.000007263 0.000011244 0.000011794 0.000019618 0.000033297 0.000007130 0.000004367 0.000009117 0.000032466 -0.000035192 -0.000016889 0.000019166 0.000020299 0.000013882 -0.000018194 -0.000008994 -0.000006153 -0.000014847 0.000003377 -0.000013124 -0.000008249 0.000003708 0.000008722 -0.000023325 0.000005220 -0.000008307 0.000009599 0.000013304 -0.000010237 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF69 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; Optimization 7H2O-solo/ CONF69 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/CONF69/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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 16 11 16 6 9 21 7 8 10 12 12 15 14 15 17 18 19 20 21 0.9781 0.9791 1.7926 1.8907 1.8449 0.979 1.8529 0.9838 0.965 1.7611 1.7639 0.9864 0.9651 1.9287 0.9755 1.8316 0.9649 0.9828 0.9875 0.9649 1.7445 0.9651 0.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 1 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 3 4 4 17 17 17 20 1 1 1 2 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 13 16 9 21 21 8 10 12 10 12 12 12 15 15 11 14 15 15 4 17 18 17 18 18 20 21 21 103.2164 96.0388 95.54 163.1745 167.1455 105.2231 106.1935 109.5191 111.9812 118.504 103.9603 106.2015 89.7056 122.8214 102.9212 97.0749 95.0769 158.7302 111.7334 88.4263 105.1629 83.3055 112.7907 122.5843 108.7006 121.6667 106.2543 110.0687 104.2722 105.2596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 5 1 11 16 5 1 5 1 11 16 5 3 6 8 15 17 21 3 6 8 15 17 21 16 7 7 13 19 19 16 7 7 13 19 19 5 16 4 1 7 1 5 16 4 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7757 166.8258 167.4942 173.58 177.9079 168.0877 175.903 179.6953 183.9784 178.2946 184.418 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 D41 D42 D43 D44 D45 D46 3 8 2 2 2 3 3 3 2 2 2 8 8 8 1 1 16 16 11 11 11 9 9 9 21 21 21 6 6 9 9 6 8 10 4 15 4 4 12 12 3 3 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 2 2 7 7 7 7 7 7 16 16 16 16 16 16 13 13 11 11 16 16 16 7 7 7 7 7 7 19 19 19 19 12 12 12 12 12 13 13 13 13 19 19 19 19 19 19 13 13 6 10 12 6 10 12 4 17 18 4 17 18 14 15 12 15 3 17 18 8 10 12 8 10 12 17 20 17 20 11 11 11 7 7 2 14 2 14 20 21 20 21 20 21 51.8053 -45.3504 151.6166 -72.4097 49.7943 48.2219 -175.8044 -53.6004 -44.683 -150.4454 76.5195 51.3002 -54.4622 172.5027 -113.4055 -7.6975 -29.3628 67.5271 -23.9422 87.8989 -148.3229 73.8351 -51.9043 168.2249 -42.4625 -168.2019 51.9273 -4.1133 111.9535 -117.4164 -1.3496 -92.9062 19.7017 128.8921 33.0752 -65.3921 -45.9354 63.7738 57.1815 166.8906 -71.5956 40.3018 -159.992 -48.0946 67.1372 179.0346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00029 0.00034 0.00050 0.00109 0.00135 0.00171 0.00192 0.00230 0.00301 0.00361 0.00462 0.00516 0.00533 0.00600 0.00671 0.00785 0.00842 0.00964 0.00985 0.01026 0.01087 0.01219 0.01267 0.01403 0.01427 0.01501 0.01531 0.01630 0.01659 0.01790 0.01826 0.01860 0.01890 0.02025 0.02136 0.04343 0.04939 0.05291 0.05350 0.05699 0.06708 0.08024 0.40456 0.41993 0.42426 0.43288 0.44200 0.44909 0.45244 0.45953 0.46790 0.52672 0.52695 0.52721 0.52736 0.52815 Angle between quadratic step and forces= 71.63 degrees. 1 2 3 0.00271105 0.00000533 0.00000000 0.00000581 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 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 D41 D42 D43 D44 D45 D46 1.84833 1.85018 3.38749 3.57290 3.48628 1.85001 3.50147 1.85917 1.82360 3.32802 3.33333 1.86408 1.82385 3.64473 1.84340 3.46128 1.82345 1.85724 1.86602 1.82333 3.29671 1.82380 1.86360 1.80147 1.67619 1.66749 2.84793 2.91724 1.83649 1.85343 1.91147 1.95444 2.06829 1.81445 1.85357 1.56566 2.14364 1.79631 1.69428 1.65940 2.77036 1.95012 1.54333 1.83544 1.45396 1.96857 2.13950 1.89718 2.12348 1.85449 1.92106 1.81989 1.83713 3.04816 3.05041 2.91166 2.92332 3.02954 3.10508 2.93368 3.07009 3.13628 3.21103 3.11183 3.21870 0.90417 -0.79151 2.64621 -1.26379 0.86907 0.84163 -3.06837 -0.93550 -0.77987 -2.62577 1.33552 0.89536 -0.95054 3.01074 -1.97930 -0.13435 -0.51248 1.17857 -0.41787 1.53413 -2.58872 1.28867 -0.90590 2.93608 -0.74111 -2.93568 0.90630 -0.07179 1.95396 -2.04930 -0.02355 -1.62152 0.34386 2.24959 0.57727 -1.14131 -0.80172 1.11306 0.99800 2.91279 -1.24958 0.70340 -2.79239 -0.83941 1.17176 3.12474 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00013 0.00036 0.00020 0.00004 -0.00088 -0.00014 0.00001 0.00069 0.00114 0.00001 -0.00002 0.00047 -0.00004 0.00126 -0.00000 -0.00010 -0.00003 -0.00003 0.00019 0.00001 -0.00006 -0.00004 0.00035 0.00069 -0.00014 0.00142 -0.00011 0.00092 -0.00076 0.00069 0.00214 -0.00471 0.00004 0.00024 0.00143 0.00002 -0.00090 0.00042 0.00038 -0.00097 0.00136 -0.00006 -0.00018 0.00108 -0.00054 -0.00153 0.00083 0.00019 -0.00017 -0.00126 -0.00015 0.00001 0.00041 -0.00031 -0.00204 -0.00025 0.00031 -0.00031 0.00052 0.00131 -0.00039 -0.00040 -0.00082 -0.00546 -0.00625 -0.00468 -0.00093 0.00052 -0.00471 -0.00096 0.00049 -0.00126 0.00063 -0.00057 -0.00078 0.00111 -0.00009 0.00643 0.00684 -0.00115 -0.00094 0.00284 0.00391 0.00338 0.00372 0.00129 0.00226 0.00416 0.00173 0.00271 -0.00264 -0.00354 -0.00266 -0.00356 0.00006 0.00038 0.00090 -0.00227 -0.00144 -0.00125 -0.00230 -0.00128 -0.00233 0.00255 0.00163 0.00313 0.00221 0.00318 0.00227 -0.00003 0.00000 -0.00013 0.00036 0.00020 0.00004 -0.00088 -0.00014 0.00001 0.00069 0.00114 0.00001 -0.00002 0.00047 -0.00004 0.00126 -0.00000 -0.00010 -0.00003 -0.00003 0.00019 0.00001 -0.00006 -0.00004 0.00035 0.00069 -0.00014 0.00142 -0.00011 0.00092 -0.00076 0.00069 0.00214 -0.00471 0.00004 0.00024 0.00143 0.00002 -0.00090 0.00042 0.00038 -0.00097 0.00136 -0.00006 -0.00018 0.00108 -0.00054 -0.00153 0.00083 0.00019 -0.00017 -0.00126 -0.00015 0.00001 0.00041 -0.00031 -0.00204 -0.00025 0.00031 -0.00031 0.00052 0.00131 -0.00039 -0.00040 -0.00082 -0.00546 -0.00625 -0.00468 -0.00093 0.00052 -0.00471 -0.00096 0.00049 -0.00126 0.00063 -0.00057 -0.00077 0.00111 -0.00009 0.00643 0.00684 -0.00115 -0.00094 0.00284 0.00391 0.00338 0.00372 0.00129 0.00226 0.00416 0.00173 0.00271 -0.00264 -0.00354 -0.00266 -0.00355 0.00006 0.00038 0.00090 -0.00227 -0.00144 -0.00125 -0.00230 -0.00128 -0.00233 0.00255 0.00163 0.00313 0.00221 0.00318 0.00227 1.84831 1.85018 3.38736 3.57325 3.48648 1.85005 3.50059 1.85903 1.82361 3.32872 3.33447 1.86409 1.82383 3.64520 1.84336 3.46254 1.82345 1.85715 1.86599 1.82330 3.29690 1.82381 1.86354 1.80143 1.67655 1.66818 2.84779 2.91866 1.83638 1.85435 1.91071 1.95513 2.07042 1.80974 1.85360 1.56590 2.14507 1.79634 1.69337 1.65982 2.77074 1.94914 1.54469 1.83538 1.45378 1.96965 2.13896 1.89566 2.12432 1.85468 1.92089 1.81863 1.83698 3.04817 3.05082 2.91135 2.92129 3.02930 3.10539 2.93337 3.07061 3.13759 3.21064 3.11142 3.21788 0.89872 -0.79777 2.64153 -1.26472 0.86959 0.83692 -3.06932 -0.93502 -0.78112 -2.62514 1.33494 0.89458 -0.94943 3.01065 -1.97287 -0.12751 -0.51363 1.17763 -0.41503 1.53803 -2.58534 1.29238 -0.90462 2.93834 -0.73695 -2.93395 0.90901 -0.07443 1.95042 -2.05196 -0.02711 -1.62146 0.34424 2.25049 0.57501 -1.14275 -0.80297 1.11076 0.99672 2.91046 -1.24703 0.70503 -2.78926 -0.83720 1.17495 3.12701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007930 0.002713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.395679e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.9752396902 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) -0.0178100132 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978095 0.000000 0.979074 1.533995 0.000000 3.053402 2.914012 2.457589 0.000000 4.523214 5.126410 4.257277 4.157277 0.000000 3.774832 4.305733 3.641008 3.620628 0.983829 0.000000 2.762209 3.000111 2.957522 3.038350 2.743611 1.763923 0.000000 1.792584 2.130477 2.123868 2.886934 3.240942 2.320998 0.986430 0.000000 4.811246 5.516823 4.650253 4.954042 0.965009 1.548466 3.192523 3.596377 0.000000 3.262097 3.397763 3.676244 3.860007 3.339467 2.380711 0.965139 1.560708 3.632069 0.000000 3.418632 3.102515 3.065149 0.978984 4.351139 3.710263 2.859724 2.909475 5.176243 3.526885 0.000000 3.131614 2.955201 2.948143 1.528749 3.658638 2.910815 1.928706 2.161805 4.434967 2.582503 0.975487 0.000000 2.841060 1.890695 3.103742 3.045747 6.206666 5.343455 3.821726 3.311379 6.772737 4.070072 2.797711 2.986821 0.000000 3.350292 2.420107 3.468825 3.374933 6.910342 6.099323 4.680230 4.119118 7.500293 5.000960 3.264882 3.672347 0.964930 0.000000 2.886807 2.106794 2.910518 2.180592 5.573712 4.759774 3.371747 3.021525 6.234660 3.766420 1.831629 2.150038 0.982811 1.546969 0.000000 2.807967 3.107631 1.844860 1.852896 4.183316 3.874407 3.766548 3.309610 4.789276 4.682247 2.815781 3.067930 4.015308 4.167600 3.459396 0.000000 3.323940 3.802799 2.406223 2.362529 3.546200 3.449027 3.798234 3.493841 4.133778 4.752930 3.265940 3.352254 4.838167 5.084579 4.223335 0.987453 0.000000 3.459922 3.681483 2.500342 2.498256 5.046473 4.809023 4.718318 4.218865 5.634393 5.621571 3.465260 3.888368 4.449781 4.397218 3.959966 0.964864 1.561852 0.000000 4.552525 5.187623 3.790005 3.675847 2.745005 3.147012 4.259157 4.238879 3.221822 5.167847 4.390480 4.242579 6.322534 6.693867 5.650399 2.727763 1.744543 3.194172 0.000000 4.814306 5.560880 4.087452 4.442685 3.181383 3.646231 4.808777 4.682830 3.395123 5.676337 5.205313 5.023733 6.885841 7.235617 6.303426 3.210303 2.265033 3.560206 0.965113 0.000000 4.369673 5.025088 3.764648 3.673198 1.761115 2.244069 3.578486 3.708307 2.273420 4.428451 4.224575 3.869830 6.182390 6.684372 5.511397 3.086847 2.205501 3.764717 0.986173 1.550799 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-.0003,-1.7133;2.0397,-.0191,-1.2517;.701,.7297,-1.2678;.6786,.8083,1.1885;-2.6833,-1.4154,.1709;-1.7333,-1.6381,.0455;.0108,-1.8801,-.0597;.4212,-1.312,-.7538;-3.1372,-1.8058,-.586;.3436,-2.7733,-.2113;1.1005,.0904,1.7032;.7251,-.7155,1.3017;3.3763,-.075,.0844;3.8797,.7474,.1209;2.6684,.0267,.7586;-.1245,1.8839,-.0888;-1.102,1.7514,-.045;.0181,2.8379,-.1099;-2.789,1.3263,.0844;-3.2581,1.5846,-.7185;-2.7921,.3401,.0809; 1.6414167 0.8054720 0.6921873 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= 2.86D-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 -535.359331968896 -535.359331969 1 5.335113794329e+02 -2.031850773866e+03 5.800139229389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.06D+01 1.42D+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= 1.31D+00 1.70D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.46D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.69D-05 6.60D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.28D-08 2.48D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.77D-11 8.30D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.20D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.416 0.390 76.761 -0.102 -1.075 70.967 73.108 0.346 72.486 0.307 -0.646 65.583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2196.300S Mon Apr 24 19:57:11 2023 -19.13001 -19.12714 -19.12385 -19.12368 -19.12216 -19.11536 -19.11523 -1.02743 -1.01829 -1.01670 -1.00915 -1.00240 -1.00057 -0.99326 -0.54131 -0.53791 -0.53277 -0.53193 -0.52907 -0.52130 -0.51779 -0.43788 -0.42332 -0.40419 -0.40023 -0.39639 -0.39239 -0.37277 -0.32960 -0.32826 -0.32529 -0.32204 -0.32023 -0.31700 -0.31463 0.00803 0.04077 0.04905 0.07265 0.07638 0.08794 0.10669 0.11370 0.12596 0.12712 0.13274 0.14311 0.15355 0.16541 0.16947 0.17539 0.18131 0.18956 0.19062 0.19388 0.21375 0.21803 0.22351 0.22954 0.23417 0.23904 0.24287 0.25941 0.26393 0.27292 0.28078 0.28331 0.29010 0.30138 0.30850 0.35198 0.36891 0.38192 0.40011 0.44220 0.45922 0.48959 0.49994 0.51351 0.52275 0.53173 0.54650 0.55257 0.57626 0.57751 0.59586 0.59723 0.61529 0.63987 0.65998 0.66749 0.93376 0.93970 0.96850 0.97575 0.98378 0.98941 0.99576 1.00902 1.02082 1.02552 1.03352 1.04529 1.06073 1.06366 1.07154 1.08510 1.09304 1.10016 1.10907 1.11224 1.14150 1.21344 1.23406 1.24010 1.25398 1.26135 1.28469 1.30854 1.31153 1.32110 1.34175 1.35017 1.36441 1.38246 1.40620 1.41455 1.41824 1.44887 1.46071 1.47266 1.50976 1.55545 1.58266 1.59944 1.60666 1.61469 1.62858 1.64909 1.66801 1.69667 1.71663 1.73791 1.77100 1.78936 1.83154 1.84163 2.02321 2.02802 2.03436 2.04352 2.06243 2.18910 2.23473 2.27589 2.28424 2.31968 2.32934 2.36362 2.38122 2.44006 2.52716 2.54521 2.55938 2.58274 2.60275 2.66430 2.68565 2.70031 2.70965 2.71693 2.75072 2.77425 2.79413 2.83228 3.07062 3.08658 3.09068 3.10134 3.10427 3.11870 3.12569 3.13239 3.14066 3.15128 3.15791 3.17133 3.18186 3.19713 3.29046 3.30651 3.30833 3.31829 3.32863 3.35915 3.38598 3.68844 3.68885 3.70658 3.71958 3.72653 3.73755 3.76696 3.89447 3.90541 3.91253 3.91530 3.92680 3.93698 3.94832 4.98062 4.99785 5.00851 5.01233 5.04268 5.05242 5.06775 5.33007 5.38136 5.40733 5.41598 5.43756 5.45833 5.48959 5.64831 5.66098 5.66530 5.67257 5.68185 5.68917 5.72421 49.86614 49.87806 49.88778 49.90651 49.91731 49.92600 49.97157 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 -0.742276 0.374369 0.384403 0.380835 -0.754827 0.433180 -0.736912 0.388078 0.320739 0.339709 -0.721562 0.349928 -0.725608 0.320083 0.387748 -0.790304 0.446267 0.344655 -0.753675 0.319145 0.436025 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 0.016496 -0.000908 -0.009124 0.009201 -0.017777 0.000618 0.001494 0.00000 -7.60240649e-01 5.68575185e-01 -1.55220156e+00 7.94163455e+01 3.89683199e-01 7.67614683e+01 -1.01840948e-01 -1.07467741e+00 7.09671695e+01 -5.7631 -0.0007 0.0007 0.0010 12.8891 18.2107 30.2543 33.4982 50.3456 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 28.9831 32.5570 50.2164 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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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; 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/ CONF69 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 35 382.9752396902 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) -0.0178100132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978095 0.000000 0.979074 1.533995 0.000000 3.053402 2.914012 2.457589 0.000000 4.523214 5.126410 4.257277 4.157277 0.000000 3.774832 4.305733 3.641008 3.620628 0.983829 0.000000 2.762209 3.000111 2.957522 3.038350 2.743611 1.763923 0.000000 1.792584 2.130477 2.123868 2.886934 3.240942 2.320998 0.986430 0.000000 4.811246 5.516823 4.650253 4.954042 0.965009 1.548466 3.192523 3.596377 0.000000 3.262097 3.397763 3.676244 3.860007 3.339467 2.380711 0.965139 1.560708 3.632069 0.000000 3.418632 3.102515 3.065149 0.978984 4.351139 3.710263 2.859724 2.909475 5.176243 3.526885 0.000000 3.131614 2.955201 2.948143 1.528749 3.658638 2.910815 1.928706 2.161805 4.434967 2.582503 0.975487 0.000000 2.841060 1.890695 3.103742 3.045747 6.206666 5.343455 3.821726 3.311379 6.772737 4.070072 2.797711 2.986821 0.000000 3.350292 2.420107 3.468825 3.374933 6.910342 6.099323 4.680230 4.119118 7.500293 5.000960 3.264882 3.672347 0.964930 0.000000 2.886807 2.106794 2.910518 2.180592 5.573712 4.759774 3.371747 3.021525 6.234660 3.766420 1.831629 2.150038 0.982811 1.546969 0.000000 2.807967 3.107631 1.844860 1.852896 4.183316 3.874407 3.766548 3.309610 4.789276 4.682247 2.815781 3.067930 4.015308 4.167600 3.459396 0.000000 3.323940 3.802799 2.406223 2.362529 3.546200 3.449027 3.798234 3.493841 4.133778 4.752930 3.265940 3.352254 4.838167 5.084579 4.223335 0.987453 0.000000 3.459922 3.681483 2.500342 2.498256 5.046473 4.809023 4.718318 4.218865 5.634393 5.621571 3.465260 3.888368 4.449781 4.397218 3.959966 0.964864 1.561852 0.000000 4.552525 5.187623 3.790005 3.675847 2.745005 3.147012 4.259157 4.238879 3.221822 5.167847 4.390480 4.242579 6.322534 6.693867 5.650399 2.727763 1.744543 3.194172 0.000000 4.814306 5.560880 4.087452 4.442685 3.181383 3.646231 4.808777 4.682830 3.395123 5.676337 5.205313 5.023733 6.885841 7.235617 6.303426 3.210303 2.265033 3.560206 0.965113 0.000000 4.369673 5.025088 3.764648 3.673198 1.761115 2.244069 3.578486 3.708307 2.273420 4.428451 4.224575 3.869830 6.182390 6.684372 5.511397 3.086847 2.205501 3.764717 0.986173 1.550799 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-.0003,-1.7133;2.0397,-.0191,-1.2517;.701,.7297,-1.2678;.6786,.8083,1.1885;-2.6833,-1.4154,.1709;-1.7333,-1.6381,.0455;.0108,-1.8801,-.0597;.4212,-1.312,-.7538;-3.1372,-1.8058,-.586;.3436,-2.7733,-.2113;1.1005,.0904,1.7032;.7251,-.7155,1.3017;3.3763,-.075,.0844;3.8797,.7474,.1209;2.6684,.0267,.7586;-.1245,1.8839,-.0888;-1.102,1.7514,-.045;.0181,2.8379,-.1099;-2.789,1.3263,.0844;-3.2581,1.5846,-.7185;-2.7921,.3401,.0809; 1.6414167 0.8054720 0.6921873 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= 2.86D-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 -535.359331968904 -535.359331969 1 5.335113753339e+02 -2.031850772714e+03 5.800139258854e+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. PT54.700S Mon Apr 24 19:57:18 2023 -19.13001 -19.12714 -19.12385 -19.12368 -19.12216 -19.11536 -19.11523 -1.02743 -1.01829 -1.01670 -1.00915 -1.00240 -1.00057 -0.99326 -0.54131 -0.53791 -0.53277 -0.53193 -0.52907 -0.52130 -0.51779 -0.43788 -0.42332 -0.40419 -0.40023 -0.39639 -0.39239 -0.37277 -0.32960 -0.32826 -0.32529 -0.32204 -0.32023 -0.31700 -0.31463 0.00803 0.04077 0.04905 0.07265 0.07638 0.08794 0.10669 0.11370 0.12596 0.12712 0.13274 0.14311 0.15355 0.16541 0.16947 0.17539 0.18131 0.18956 0.19062 0.19388 0.21375 0.21803 0.22351 0.22954 0.23417 0.23904 0.24287 0.25941 0.26393 0.27292 0.28078 0.28331 0.29010 0.30138 0.30850 0.35198 0.36891 0.38192 0.40011 0.44220 0.45922 0.48959 0.49994 0.51351 0.52275 0.53173 0.54650 0.55257 0.57626 0.57751 0.59586 0.59723 0.61529 0.63987 0.65998 0.66749 0.93376 0.93970 0.96850 0.97575 0.98378 0.98941 0.99576 1.00902 1.02082 1.02552 1.03352 1.04529 1.06073 1.06366 1.07154 1.08510 1.09304 1.10016 1.10907 1.11224 1.14150 1.21344 1.23406 1.24010 1.25398 1.26135 1.28469 1.30854 1.31153 1.32110 1.34175 1.35017 1.36441 1.38246 1.40620 1.41455 1.41824 1.44887 1.46071 1.47266 1.50976 1.55545 1.58266 1.59944 1.60666 1.61469 1.62858 1.64909 1.66801 1.69667 1.71663 1.73791 1.77100 1.78936 1.83154 1.84163 2.02321 2.02802 2.03436 2.04352 2.06243 2.18910 2.23473 2.27589 2.28424 2.31968 2.32934 2.36362 2.38122 2.44006 2.52716 2.54521 2.55938 2.58274 2.60275 2.66430 2.68565 2.70031 2.70965 2.71693 2.75072 2.77425 2.79413 2.83228 3.07062 3.08658 3.09068 3.10134 3.10427 3.11870 3.12569 3.13239 3.14066 3.15128 3.15791 3.17133 3.18186 3.19713 3.29046 3.30651 3.30833 3.31829 3.32863 3.35915 3.38598 3.68844 3.68885 3.70658 3.71958 3.72653 3.73755 3.76696 3.89447 3.90541 3.91253 3.91530 3.92680 3.93698 3.94832 4.98062 4.99785 5.00851 5.01233 5.04268 5.05242 5.06775 5.33007 5.38136 5.40733 5.41598 5.43756 5.45833 5.48959 5.64831 5.66098 5.66530 5.67257 5.68185 5.68917 5.72421 49.86614 49.87806 49.88778 49.90651 49.91731 49.92600 49.97157 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 -0.742276 0.374369 0.384403 0.380835 -0.754827 0.433180 -0.736912 0.388078 0.320739 0.339709 -0.721562 0.349928 -0.725608 0.320083 0.387748 -0.790304 0.446267 0.344655 -0.753675 0.319145 0.436025 0.00000 -1.9323 1.4452 -3.9453 4.6247 -47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309 -1.2840 16.7643 -15.4803 6.9032 12.2358 0.8309 -20.3206 2.4228 -3.1530 4.5740 27.0127 -39.5330 -18.7019 -1.0598 -15.3600 0.9709 -1161.5783 -311.0777 -371.8359 134.1531 132.7535 0.8506 9.2549 13.1222 -3.0158 -257.7418 -263.8954 -129.1574 4.3088 38.1239 -3.0566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359332 RMSD=1.068e-09 Dipole=-0.4144552,1.7540015,-0.2495554 Quadrupole=13.1227747,0.5295989,-13.6523736,3.7400655,-5.5600442,5.4314215 PG=C01 [X(H14O7)] 0 -0.2470160035 0.6136229283 -1.9532661965 0 0.2358514711 -0.121464817 -2.381232042 0 0.3693566497 0.9079733806 -1.2518191346 0 1.3998741799 -0.779303819 0.2079310544 0 -2.1073916337 0.30630573 2.158184597 0 -1.9964572462 -0.1625503225 1.3004039168 0 -1.6026691114 -1.0226339587 -0.1884245268 0 -1.2487359748 -0.4171186535 -0.8820581414 0 -2.9021087174 0.8434151926 2.0524508976 0 -2.2927986179 -1.5458735379 -0.614376354 0 1.1537698847 -1.7220792021 0.1129723717 0 0.1786902596 -1.6947287829 0.1197245789 0 1.2075927497 -1.7147789635 -2.6842111678 0 2.098961665 -1.5338645006 -3.0064252272 0 1.300799832 -1.811046675 -1.7105772372 0 1.5054509642 1.070518136 0.1926102148 0 1.0530095454 1.4201352704 0.9976739469 0 2.3526395515 1.5290893667 0.138330197 0 0.1279970993 1.8804689367 2.4033325815 0 -0.1442872701 2.8036879256 2.3328281819 0 -0.7048675339 1.357760455 2.3281677619 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; 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/ CONF69 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 35 382.9752396902 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) -0.0178100132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978095 0.000000 0.979074 1.533995 0.000000 3.053402 2.914012 2.457589 0.000000 4.523214 5.126410 4.257277 4.157277 0.000000 3.774832 4.305733 3.641008 3.620628 0.983829 0.000000 2.762209 3.000111 2.957522 3.038350 2.743611 1.763923 0.000000 1.792584 2.130477 2.123868 2.886934 3.240942 2.320998 0.986430 0.000000 4.811246 5.516823 4.650253 4.954042 0.965009 1.548466 3.192523 3.596377 0.000000 3.262097 3.397763 3.676244 3.860007 3.339467 2.380711 0.965139 1.560708 3.632069 0.000000 3.418632 3.102515 3.065149 0.978984 4.351139 3.710263 2.859724 2.909475 5.176243 3.526885 0.000000 3.131614 2.955201 2.948143 1.528749 3.658638 2.910815 1.928706 2.161805 4.434967 2.582503 0.975487 0.000000 2.841060 1.890695 3.103742 3.045747 6.206666 5.343455 3.821726 3.311379 6.772737 4.070072 2.797711 2.986821 0.000000 3.350292 2.420107 3.468825 3.374933 6.910342 6.099323 4.680230 4.119118 7.500293 5.000960 3.264882 3.672347 0.964930 0.000000 2.886807 2.106794 2.910518 2.180592 5.573712 4.759774 3.371747 3.021525 6.234660 3.766420 1.831629 2.150038 0.982811 1.546969 0.000000 2.807967 3.107631 1.844860 1.852896 4.183316 3.874407 3.766548 3.309610 4.789276 4.682247 2.815781 3.067930 4.015308 4.167600 3.459396 0.000000 3.323940 3.802799 2.406223 2.362529 3.546200 3.449027 3.798234 3.493841 4.133778 4.752930 3.265940 3.352254 4.838167 5.084579 4.223335 0.987453 0.000000 3.459922 3.681483 2.500342 2.498256 5.046473 4.809023 4.718318 4.218865 5.634393 5.621571 3.465260 3.888368 4.449781 4.397218 3.959966 0.964864 1.561852 0.000000 4.552525 5.187623 3.790005 3.675847 2.745005 3.147012 4.259157 4.238879 3.221822 5.167847 4.390480 4.242579 6.322534 6.693867 5.650399 2.727763 1.744543 3.194172 0.000000 4.814306 5.560880 4.087452 4.442685 3.181383 3.646231 4.808777 4.682830 3.395123 5.676337 5.205313 5.023733 6.885841 7.235617 6.303426 3.210303 2.265033 3.560206 0.965113 0.000000 4.369673 5.025088 3.764648 3.673198 1.761115 2.244069 3.578486 3.708307 2.273420 4.428451 4.224575 3.869830 6.182390 6.684372 5.511397 3.086847 2.205501 3.764717 0.986173 1.550799 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-.0003,-1.7133;2.0397,-.0191,-1.2517;.701,.7297,-1.2678;.6786,.8083,1.1885;-2.6833,-1.4154,.1709;-1.7333,-1.6381,.0455;.0108,-1.8801,-.0597;.4212,-1.312,-.7538;-3.1372,-1.8058,-.586;.3436,-2.7733,-.2113;1.1005,.0904,1.7032;.7251,-.7155,1.3017;3.3763,-.075,.0844;3.8797,.7474,.1209;2.6684,.0267,.7586;-.1245,1.8839,-.0888;-1.102,1.7514,-.045;.0181,2.8379,-.1099;-2.789,1.3263,.0844;-3.2581,1.5846,-.7185;-2.7921,.3401,.0809; 1.6414167 0.8054720 0.6921873 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= 2.86D-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 -535.359331968904 -535.359331969 1 5.335113753339e+02 -2.031850772714e+03 5.800139258854e+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 7.8740 157.46 0.0503 0.000 35 36 0.67877 35 37 -0.10315 -535.069966754 2 Singlet-A 7.9401 156.15 0.0304 0.000 32 36 -0.11768 34 36 0.67032 3 Singlet-A 7.9908 155.16 0.0473 0.000 33 36 0.66232 33 37 0.15380 4 Singlet-A 8.0773 153.50 0.0280 0.000 30 36 -0.10744 31 36 -0.25236 32 36 0.59119 32 37 -0.16947 5 Singlet-A 8.1185 152.72 0.0897 0.000 31 36 0.61297 31 37 0.11252 32 36 0.24115 32 37 -0.12441 33 38 0.10275 6 Singlet-A 8.2024 151.16 0.1380 0.000 29 36 0.20453 29 38 -0.11855 30 36 0.63634 7 Singlet-A 8.2184 150.86 0.1350 0.000 29 36 0.63716 30 36 -0.19825 30 38 -0.12205 8 Singlet-A 8.8493 140.11 0.0300 0.000 32 36 -0.18437 32 37 -0.27946 32 39 0.14388 34 37 -0.29354 35 36 0.11875 35 37 0.47026 9 Singlet-A 8.9262 138.90 0.0221 0.000 34 37 0.51882 35 37 0.43163 10 Singlet-A 8.9935 137.86 0.0078 0.000 33 36 -0.19221 33 37 0.61595 33 39 0.15453 11 Singlet-A 9.0350 137.23 0.0179 0.000 32 36 0.13425 32 37 0.52890 32 39 -0.10618 33 37 -0.10842 34 37 -0.31414 34 38 -0.11688 35 37 0.21521 12 Singlet-A 9.0832 136.50 0.0098 0.000 31 36 0.15018 31 37 -0.28056 33 38 -0.31726 35 38 0.48557 13 Singlet-A 9.1095 136.10 0.0235 0.000 31 36 -0.13924 31 37 0.37824 32 38 0.10696 33 38 0.24439 33 41 0.10982 35 38 0.43570 14 Singlet-A 9.1553 135.42 0.0316 0.000 30 38 -0.10814 31 38 -0.11565 32 37 0.10311 32 38 -0.10772 34 38 0.62268 35 38 0.11066 15 Singlet-A 9.2112 134.60 0.0194 0.000 29 38 -0.15899 30 36 -0.10960 30 38 0.22908 31 37 -0.31022 31 38 0.25972 31 39 -0.12261 33 38 0.41303 35 38 0.14202 16 Singlet-A 9.2437 134.13 0.0044 0.000 29 37 -0.19392 30 37 0.54661 30 38 0.20481 31 37 0.22916 33 38 -0.12580 34 38 0.10047 17 Singlet-A 9.2846 133.54 0.0035 0.000 29 37 0.34728 29 38 0.12373 30 37 -0.16304 30 38 0.29621 31 37 0.11767 31 38 0.30744 32 38 -0.13157 33 38 -0.22732 34 38 0.12976 18 Singlet-A 9.3000 133.32 0.0270 0.000 28 36 -0.19355 29 37 0.41822 29 38 0.18495 30 37 0.31929 31 37 -0.17889 31 38 -0.22065 33 38 0.15344 19 Singlet-A 9.3730 132.28 0.0307 0.000 28 36 -0.22066 29 38 -0.14148 30 37 -0.17511 30 38 0.41559 31 38 -0.39384 20 Singlet-A 9.3799 132.18 0.0079 0.000 29 37 -0.25976 29 38 0.43319 30 38 0.20983 32 38 0.29303 33 38 0.10739 34 38 0.18868 35 38 -0.11109 PT2054.600S Mon Apr 24 20:01:37 2023 -19.13001 -19.12714 -19.12385 -19.12368 -19.12216 -19.11536 -19.11523 -1.02743 -1.01829 -1.01670 -1.00915 -1.00240 -1.00057 -0.99326 -0.54131 -0.53791 -0.53277 -0.53193 -0.52907 -0.52130 -0.51779 -0.43788 -0.42332 -0.40419 -0.40023 -0.39639 -0.39239 -0.37277 -0.32960 -0.32826 -0.32529 -0.32204 -0.32023 -0.31700 -0.31463 0.00803 0.04077 0.04905 0.07265 0.07638 0.08794 0.10669 0.11370 0.12596 0.12712 0.13274 0.14311 0.15355 0.16541 0.16947 0.17539 0.18131 0.18956 0.19062 0.19388 0.21375 0.21803 0.22351 0.22954 0.23417 0.23904 0.24287 0.25941 0.26393 0.27292 0.28078 0.28331 0.29010 0.30138 0.30850 0.35198 0.36891 0.38192 0.40011 0.44220 0.45922 0.48959 0.49994 0.51351 0.52275 0.53173 0.54650 0.55257 0.57626 0.57751 0.59586 0.59723 0.61529 0.63987 0.65998 0.66749 0.93376 0.93970 0.96850 0.97575 0.98378 0.98941 0.99576 1.00902 1.02082 1.02552 1.03352 1.04529 1.06073 1.06366 1.07154 1.08510 1.09304 1.10016 1.10907 1.11224 1.14150 1.21344 1.23406 1.24010 1.25398 1.26135 1.28469 1.30854 1.31153 1.32110 1.34175 1.35017 1.36441 1.38246 1.40620 1.41455 1.41824 1.44887 1.46071 1.47266 1.50976 1.55545 1.58266 1.59944 1.60666 1.61469 1.62858 1.64909 1.66801 1.69667 1.71663 1.73791 1.77100 1.78936 1.83154 1.84163 2.02321 2.02802 2.03436 2.04352 2.06243 2.18910 2.23473 2.27589 2.28424 2.31968 2.32934 2.36362 2.38122 2.44006 2.52716 2.54521 2.55938 2.58274 2.60275 2.66430 2.68565 2.70031 2.70965 2.71693 2.75072 2.77425 2.79413 2.83228 3.07062 3.08658 3.09068 3.10134 3.10427 3.11870 3.12569 3.13239 3.14066 3.15128 3.15791 3.17133 3.18186 3.19713 3.29046 3.30651 3.30833 3.31829 3.32863 3.35915 3.38598 3.68844 3.68885 3.70658 3.71958 3.72653 3.73755 3.76696 3.89447 3.90541 3.91253 3.91530 3.92680 3.93698 3.94832 4.98062 4.99785 5.00851 5.01233 5.04268 5.05242 5.06775 5.33007 5.38136 5.40733 5.41598 5.43756 5.45833 5.48959 5.64831 5.66098 5.66530 5.67257 5.68185 5.68917 5.72421 49.86614 49.87806 49.88778 49.90651 49.91731 49.92600 49.97157 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 -0.742276 0.374369 0.384403 0.380835 -0.754827 0.433180 -0.736912 0.388078 0.320739 0.339709 -0.721562 0.349928 -0.725608 0.320083 0.387748 -0.790304 0.446267 0.344655 -0.753675 0.319145 0.436025 -0.00000 -1.9323 1.4452 -3.9453 4.6247 -47.1605 -29.1122 -61.3568 6.9032 12.2358 0.8309 -1.2840 16.7643 -15.4803 6.9032 12.2358 0.8309 -20.3206 2.4228 -3.1530 4.5740 27.0127 -39.5330 -18.7019 -1.0598 -15.3600 0.9709 -1161.5783 -311.0777 -371.8359 134.1531 132.7535 0.8506 9.2549 13.1222 -3.0158 -257.7418 -263.8954 -129.1574 4.3088 38.1239 -3.0566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359332 RMSD=1.068e-09 PG=C01 [X(H14O7)] 0 -0.2470160035 0.6136229283 -1.9532661965 0 0.2358514711 -0.121464817 -2.381232042 0 0.3693566497 0.9079733806 -1.2518191346 0 1.3998741799 -0.779303819 0.2079310544 0 -2.1073916337 0.30630573 2.158184597 0 -1.9964572462 -0.1625503225 1.3004039168 0 -1.6026691114 -1.0226339587 -0.1884245268 0 -1.2487359748 -0.4171186535 -0.8820581414 0 -2.9021087174 0.8434151926 2.0524508976 0 -2.2927986179 -1.5458735379 -0.614376354 0 1.1537698847 -1.7220792021 0.1129723717 0 0.1786902596 -1.6947287829 0.1197245789 0 1.2075927497 -1.7147789635 -2.6842111678 0 2.098961665 -1.5338645006 -3.0064252272 0 1.300799832 -1.811046675 -1.7105772372 0 1.5054509642 1.070518136 0.1926102148 0 1.0530095454 1.4201352704 0.9976739469 0 2.3526395515 1.5290893667 0.138330197 0 0.1279970993 1.8804689367 2.4033325815 0 -0.1442872701 2.8036879256 2.3328281819 0 -0.7048675339 1.357760455 2.3281677619 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:-.247,.6136,-1.9533;.2359,-.1215,-2.3812;.3694,.908,-1.2518;1.3999,-.7793,.2079;-2.1074,.3063,2.1582;-1.9965,-.1626,1.3004;-1.6027,-1.0226,-.1884;-1.2487,-.4171,-.8821;-2.9021,.8434,2.0525;-2.2928,-1.5459,-.6144;1.1538,-1.7221,.113;.1787,-1.6947,.1197;1.2076,-1.7148,-2.6842;2.099,-1.5339,-3.0064;1.3008,-1.811,-1.7106;1.5055,1.0705,.1926;1.053,1.4201,.9977;2.3526,1.5291,.1383;.128,1.8805,2.4033;-.1443,2.8037,2.3328;-.7049,1.3578,2.3282; 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/ CONF69 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 35 382.9752396902 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) -0.0178100132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978095 0.000000 0.979074 1.533995 0.000000 3.053402 2.914012 2.457589 0.000000 4.523214 5.126410 4.257277 4.157277 0.000000 3.774832 4.305733 3.641008 3.620628 0.983829 0.000000 2.762209 3.000111 2.957522 3.038350 2.743611 1.763923 0.000000 1.792584 2.130477 2.123868 2.886934 3.240942 2.320998 0.986430 0.000000 4.811246 5.516823 4.650253 4.954042 0.965009 1.548466 3.192523 3.596377 0.000000 3.262097 3.397763 3.676244 3.860007 3.339467 2.380711 0.965139 1.560708 3.632069 0.000000 3.418632 3.102515 3.065149 0.978984 4.351139 3.710263 2.859724 2.909475 5.176243 3.526885 0.000000 3.131614 2.955201 2.948143 1.528749 3.658638 2.910815 1.928706 2.161805 4.434967 2.582503 0.975487 0.000000 2.841060 1.890695 3.103742 3.045747 6.206666 5.343455 3.821726 3.311379 6.772737 4.070072 2.797711 2.986821 0.000000 3.350292 2.420107 3.468825 3.374933 6.910342 6.099323 4.680230 4.119118 7.500293 5.000960 3.264882 3.672347 0.964930 0.000000 2.886807 2.106794 2.910518 2.180592 5.573712 4.759774 3.371747 3.021525 6.234660 3.766420 1.831629 2.150038 0.982811 1.546969 0.000000 2.807967 3.107631 1.844860 1.852896 4.183316 3.874407 3.766548 3.309610 4.789276 4.682247 2.815781 3.067930 4.015308 4.167600 3.459396 0.000000 3.323940 3.802799 2.406223 2.362529 3.546200 3.449027 3.798234 3.493841 4.133778 4.752930 3.265940 3.352254 4.838167 5.084579 4.223335 0.987453 0.000000 3.459922 3.681483 2.500342 2.498256 5.046473 4.809023 4.718318 4.218865 5.634393 5.621571 3.465260 3.888368 4.449781 4.397218 3.959966 0.964864 1.561852 0.000000 4.552525 5.187623 3.790005 3.675847 2.745005 3.147012 4.259157 4.238879 3.221822 5.167847 4.390480 4.242579 6.322534 6.693867 5.650399 2.727763 1.744543 3.194172 0.000000 4.814306 5.560880 4.087452 4.442685 3.181383 3.646231 4.808777 4.682830 3.395123 5.676337 5.205313 5.023733 6.885841 7.235617 6.303426 3.210303 2.265033 3.560206 0.965113 0.000000 4.369673 5.025088 3.764648 3.673198 1.761115 2.244069 3.578486 3.708307 2.273420 4.428451 4.224575 3.869830 6.182390 6.684372 5.511397 3.086847 2.205501 3.764717 0.986173 1.550799 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-.0003,-1.7133;2.0397,-.0191,-1.2517;.701,.7297,-1.2678;.6786,.8083,1.1885;-2.6833,-1.4154,.1709;-1.7333,-1.6381,.0455;.0108,-1.8801,-.0597;.4212,-1.312,-.7538;-3.1372,-1.8058,-.586;.3436,-2.7733,-.2113;1.1005,.0904,1.7032;.7251,-.7155,1.3017;3.3763,-.075,.0844;3.8797,.7474,.1209;2.6684,.0267,.7586;-.1245,1.8839,-.0888;-1.102,1.7514,-.045;.0181,2.8379,-.1099;-2.789,1.3263,.0844;-3.2581,1.5846,-.7185;-2.7921,.3401,.0809; 1.6414167 0.8054720 0.6921873 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= 1.82D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.364828864702 -535.378320826393 -0.013491961691 -535.378383886573 -0.000063060180 -535.378395923780 -0.000012037208 -535.378402576081 -0.000006652300 -535.378402625042 -0.000000048962 -535.378402634489 -0.000000009446 -535.378402634787 -0.000000000298 -535.378402635 8 5.334632369123e+02 -2.031984123247e+03 5.801763441746e+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. PT600S Mon Apr 24 20:02:52 2023 -19.12960 -19.12688 -19.12372 -19.12348 -19.12185 -19.11530 -19.11510 -1.02644 -1.01737 -1.01565 -1.00803 -1.00123 -0.99953 -0.99211 -0.54026 -0.53683 -0.53173 -0.53068 -0.52801 -0.52015 -0.51664 -0.43798 -0.42338 -0.40438 -0.40046 -0.39669 -0.39251 -0.37302 -0.32985 -0.32850 -0.32554 -0.32224 -0.32055 -0.31723 -0.31484 0.00684 0.03949 0.04696 0.07084 0.07499 0.08619 0.10501 0.11286 0.12508 0.12599 0.13214 0.14167 0.15201 0.16380 0.16783 0.17367 0.17857 0.18692 0.18751 0.18998 0.21085 0.21485 0.21973 0.22689 0.23174 0.23524 0.23834 0.25588 0.26222 0.27063 0.27790 0.28118 0.28777 0.29546 0.30348 0.34657 0.35167 0.36869 0.37577 0.42867 0.44522 0.46446 0.47950 0.48918 0.49466 0.50142 0.51355 0.52490 0.52954 0.54735 0.55237 0.55978 0.56925 0.57734 0.58585 0.59275 0.60825 0.61852 0.63496 0.64450 0.65686 0.66428 0.70128 0.71771 0.72504 0.74407 0.75215 0.76481 0.77975 0.79739 0.81723 0.82251 0.83400 0.83571 0.84726 0.84977 0.86428 0.87480 0.87741 0.88946 0.89605 0.90039 0.91698 0.92577 0.93256 0.94703 0.95642 0.96600 0.96718 0.98523 0.99517 1.01031 1.01411 1.02451 1.03145 1.04269 1.04528 1.05094 1.07183 1.08065 1.08738 1.10072 1.11408 1.12789 1.13657 1.14124 1.15334 1.16148 1.19099 1.20064 1.20506 1.22684 1.24178 1.24488 1.25685 1.28279 1.29034 1.29735 1.30488 1.31260 1.34199 1.35949 1.36753 1.38060 1.40406 1.41825 1.42557 1.45359 1.46270 1.48935 1.50595 1.52462 1.54311 1.55397 1.56943 1.57094 1.59622 1.59806 1.60350 1.61754 1.63166 1.67673 1.73750 1.76319 1.79179 1.81222 1.82904 1.85828 1.91344 1.98389 1.99210 2.03534 2.07273 2.12060 2.13603 2.18893 2.22484 2.23158 2.25090 2.26713 2.34194 2.68970 2.69645 2.70921 2.71968 2.74813 2.75747 2.77415 2.78763 2.79627 2.83187 2.85482 2.89154 2.93246 2.95705 3.08097 3.08957 3.12731 3.13909 3.15754 3.16962 3.18940 3.20058 3.24139 3.25758 3.27291 3.27590 3.28698 3.30615 3.31629 3.34686 3.36586 3.38757 3.40009 3.40693 3.42803 3.43918 3.45679 3.46400 3.48255 3.49201 3.49497 3.50935 3.52230 3.55267 3.56068 3.57232 3.59292 3.60108 3.61875 3.79175 3.81864 3.83183 3.84760 3.86954 3.93134 3.97982 3.99870 4.01482 4.02180 4.03764 4.08110 4.11380 4.12256 4.12714 4.13905 4.16088 4.20078 4.20805 4.25750 4.27304 4.31402 4.32289 4.34086 4.35672 4.35930 4.38736 4.41374 4.63740 4.64243 4.64645 4.65210 4.65526 4.71900 4.78187 4.82679 4.84025 4.85761 4.87048 4.87807 4.89652 4.91334 5.01841 5.02828 5.04411 5.04884 5.05976 5.13872 5.14225 5.15219 5.16604 5.17224 5.18497 5.20515 5.22528 5.24418 5.26502 5.26905 5.28970 5.30058 5.31367 5.31711 5.32842 5.34675 5.35737 5.37169 5.37790 5.39494 5.41009 5.41986 5.43041 5.43537 5.44559 5.46414 5.46769 5.53338 5.54327 5.57250 5.57830 5.58340 5.59185 5.59872 5.61015 5.61640 5.62731 5.65495 5.68495 5.69566 5.71153 5.72848 5.74427 5.77737 5.78057 5.81845 5.84133 5.87131 5.90928 5.92709 6.92451 6.94026 6.96278 6.97020 6.97734 6.99503 6.99713 7.01199 7.03077 7.04587 7.06985 7.07396 7.09103 7.14944 14.34280 14.35524 14.37412 14.37687 14.38252 14.39102 14.39421 14.39754 14.39917 14.40234 14.40425 14.40611 14.43328 14.44001 14.44371 14.45157 14.45771 14.46742 14.48299 14.50324 14.53584 14.66456 14.66607 14.67473 14.68008 14.68448 14.70624 14.70957 15.05573 15.06162 15.06564 15.06773 15.07171 15.09053 15.09796 49.99890 50.00473 50.01097 50.02711 50.04624 50.05021 50.08275 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 -0.793565 0.392102 0.404861 0.391720 -0.806719 0.498711 -0.728406 0.436664 0.298879 0.295158 -0.752515 0.352042 -0.758999 0.288738 0.456275 -0.760858 0.492452 0.297418 -0.796743 0.294452 0.498334 -0.00000 -1.8928 1.3533 -3.7582 4.4202 -46.6251 -29.1106 -60.3789 6.4437 11.6222 0.8391 -1.2536 16.2609 -15.0073 6.4437 11.6222 0.8391 -19.4168 2.6814 -3.0253 4.4304 25.7220 -38.3181 -18.0699 -1.2236 -14.6428 1.1159 -1152.0961 -311.8891 -363.5098 128.5219 125.5719 -0.5542 8.9348 12.8461 -2.5102 -255.5809 -261.4773 -128.5964 4.4726 36.7844 -3.2938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3784026 RMSD=8.827e-09 Dipole=-0.4100496,1.6753629,-0.2218672 Quadrupole=12.5764299,0.4695665,-13.0459964,3.7347855,-5.2354482,5.3021334 PG=C01 [X(H14O7)] 0 -0.2470160035 0.6136229283 -1.9532661965 0 0.2358514711 -0.121464817 -2.381232042 0 0.3693566497 0.9079733806 -1.2518191346 0 1.3998741799 -0.779303819 0.2079310544 0 -2.1073916337 0.30630573 2.158184597 0 -1.9964572462 -0.1625503225 1.3004039168 0 -1.6026691114 -1.0226339587 -0.1884245268 0 -1.2487359748 -0.4171186535 -0.8820581414 0 -2.9021087174 0.8434151926 2.0524508976 0 -2.2927986179 -1.5458735379 -0.614376354 0 1.1537698847 -1.7220792021 0.1129723717 0 0.1786902596 -1.6947287829 0.1197245789 0 1.2075927497 -1.7147789635 -2.6842111678 0 2.098961665 -1.5338645006 -3.0064252272 0 1.300799832 -1.811046675 -1.7105772372 0 1.5054509642 1.070518136 0.1926102148 0 1.0530095454 1.4201352704 0.9976739469 0 2.3526395515 1.5290893667 0.138330197 0 0.1279970993 1.8804689367 2.4033325815 0 -0.1442872701 2.8036879256 2.3328281819 0 -0.7048675339 1.357760455 2.3281677619