Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF64 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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4269;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8286,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071436/Gau-35278.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071436/" 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/ CONF64 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9621 0.9897 1.7036 1.6962 0.9773 1.8056 0.9791 1.7111 0.9801 1.8081 0.9898 0.9625 1.8162 0.9619 1.8294 0.962 0.9868 1.7902 0.9777 0.9611 0.9784 0.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 8 3 3 8 4 4 12 4 4 4 14 14 15 6 6 17 9 9 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 20 21 21 106.3825 118.3449 107.0593 100.7781 104.2886 97.4488 96.4682 104.7096 104.4806 104.02 93.2832 101.4929 122.5438 104.8534 88.7787 106.5555 122.0473 110.3207 98.0724 103.5682 104.3666 99.4563 94.9346 103.4677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 11 3 4 6 8 9 15 17 20 3 4 6 8 9 15 17 20 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 19 9 5 1 13 3 5 7 6 9 5 1 13 3 5 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.4415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7154 174.1397 173.3147 172.1158 171.8443 176.6378 174.3217 181.1696 177.8123 181.1582 184.784 182.1891 185.1403 186.9378 187.2794 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 15 15 2 2 2 3 3 3 6 6 9 9 8 8 9 9 6 6 8 8 12 12 12 20 20 20 4 4 12 12 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 7 7 7 7 16 16 16 16 19 19 19 19 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 8 10 8 10 4 14 17 4 14 17 3 10 3 10 17 18 17 18 20 21 20 21 14 15 17 14 15 17 9 21 9 21 6 18 6 18 6 18 -173.6089 -67.7068 57.0887 162.9908 124.4124 -7.3372 -143.8029 -113.9335 114.3168 -22.1489 -73.5926 -179.2633 31.8702 -73.8006 60.5109 -45.8623 -38.9288 -145.302 -20.9685 83.0672 -122.7 -18.6643 -113.1812 124.9178 14.9068 145.8392 23.9382 -86.0729 69.3221 -26.7044 -35.0357 -131.0621 74.9056 -179.5732 -156.8941 -51.373 -29.7457 75.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.4993740841 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= 2.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00215 0.00319 0.00357 0.00401 0.00455 0.00481 0.00625 0.00706 0.00914 0.01254 0.01599 0.01839 0.01980 0.02405 0.02550 0.04031 0.04297 0.04513 0.04589 0.04937 0.05188 0.05351 0.05575 0.05952 0.06158 0.06296 0.06345 0.06761 0.06904 0.07102 0.07241 0.07451 0.07588 0.07856 0.08257 0.09229 0.09315 0.10032 0.10876 0.11378 0.13107 0.22954 0.47030 0.48151 0.48936 0.49368 0.49671 0.50238 0.51207 0.53268 0.54493 0.54996 0.55063 0.55182 0.55669 0.65269 -1.00239887e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82328 1.86396 3.33928 3.34176 1.85280 3.41599 1.85375 3.34150 1.85419 3.44978 1.86650 1.82390 3.48880 1.82421 3.51481 1.82322 1.86053 3.39964 1.85393 1.82368 1.85026 1.84567 1.86286 2.10914 1.90293 1.75041 1.81835 1.72581 1.66049 1.94501 1.83760 1.82829 1.60082 1.86523 2.16980 1.88056 1.47703 1.86096 2.11771 1.92748 1.72287 1.90651 1.83417 1.72126 1.62306 1.81476 2.92124 2.97150 3.03280 2.97671 3.00025 2.96222 3.10681 3.02045 3.22345 3.02767 3.13759 3.18913 3.20858 3.22519 3.30494 3.28151 -2.83123 -0.96385 1.10906 2.97643 2.08929 -0.29780 -2.66179 -1.99132 1.90477 -0.45922 -1.37518 2.94379 0.46512 -1.49909 1.05986 -0.83571 -0.69899 -2.59456 -0.43105 1.38658 -2.20181 -0.38418 -1.90817 2.19611 0.28312 2.52623 0.34733 -1.56567 1.23597 -0.40094 -0.59441 -2.23132 1.36090 -2.96185 -2.71579 -0.75535 -0.49006 1.47037 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00022 -0.00005 0.00064 0.00003 0.00053 0.00001 -0.00029 -0.00004 -0.00000 -0.00029 0.00000 -0.00012 -0.00000 -0.00002 0.00096 -0.00006 -0.00000 0.00001 0.00002 0.00000 0.00015 0.00010 -0.00029 0.00003 -0.00049 -0.00048 -0.00026 0.00004 -0.00001 0.00007 -0.00028 0.00050 -0.00009 0.00006 -0.00000 -0.00050 0.00004 -0.00012 0.00029 0.00006 -0.00009 0.00009 -0.00003 0.00012 -0.00012 0.00028 0.00052 0.00043 -0.00025 0.00021 -0.00002 -0.00005 0.00013 -0.00020 -0.00035 -0.00018 -0.00012 0.00023 0.00010 0.00027 0.00006 -0.00001 -0.00021 -0.00008 -0.00077 -0.00006 0.00014 -0.00055 0.00016 -0.00002 0.00031 -0.00008 0.00025 -0.00038 -0.00052 0.00014 0.00000 -0.00043 -0.00042 -0.00009 -0.00009 0.00026 -0.00014 -0.00018 0.00054 0.00014 0.00009 0.00011 0.00004 0.00012 0.00005 -0.00010 0.00023 0.00034 0.00067 0.00001 0.00034 -0.00001 -0.00002 -0.00026 -0.00006 -0.00000 -0.00012 0.00000 -0.00017 0.00001 -0.00003 -0.00001 -0.00002 -0.00012 -0.00001 -0.00002 -0.00001 -0.00000 -0.00015 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00006 0.00006 0.00006 -0.00016 0.00003 -0.00002 0.00003 -0.00012 0.00011 0.00006 -0.00003 0.00006 -0.00012 -0.00010 -0.00003 -0.00003 0.00005 0.00000 0.00003 -0.00001 -0.00013 0.00000 0.00011 -0.00008 -0.00011 0.00002 0.00015 0.00032 -0.00010 -0.00032 -0.00012 -0.00015 0.00003 -0.00004 -0.00002 -0.00027 0.00027 0.00028 0.00015 0.00017 -0.00018 -0.00044 -0.00020 -0.00013 -0.00040 -0.00016 0.00013 0.00027 0.00007 0.00020 -0.00015 -0.00021 -0.00020 -0.00026 0.00024 0.00022 0.00033 0.00032 0.00018 0.00002 0.00011 0.00033 0.00017 0.00027 -0.00024 -0.00031 -0.00026 -0.00034 0.00022 0.00023 0.00028 0.00029 0.00016 0.00018 -0.00001 -0.00003 -0.00024 0.00016 -0.00005 0.00052 0.00003 0.00036 0.00002 -0.00032 -0.00004 -0.00002 -0.00041 -0.00001 -0.00014 -0.00001 -0.00002 0.00081 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00016 0.00011 -0.00037 -0.00003 -0.00043 -0.00042 -0.00042 0.00006 -0.00003 0.00009 -0.00040 0.00061 -0.00002 0.00003 0.00005 -0.00063 -0.00006 -0.00015 0.00026 0.00012 -0.00009 0.00012 -0.00004 -0.00001 -0.00012 0.00039 0.00045 0.00032 -0.00023 0.00036 0.00029 -0.00015 -0.00018 -0.00032 -0.00050 -0.00015 -0.00016 0.00021 -0.00017 0.00054 0.00035 0.00015 -0.00005 -0.00025 -0.00121 -0.00026 0.00001 -0.00094 0.00000 0.00012 0.00058 -0.00001 0.00045 -0.00053 -0.00072 -0.00006 -0.00026 -0.00019 -0.00020 0.00024 0.00023 0.00044 -0.00012 -0.00007 0.00087 0.00031 0.00036 -0.00013 -0.00027 -0.00014 -0.00029 0.00012 0.00046 0.00062 0.00096 0.00017 0.00051 1.82328 1.86393 3.33904 3.34192 1.85274 3.41651 1.85377 3.34186 1.85421 3.44946 1.86645 1.82388 3.48839 1.82420 3.51467 1.82321 1.86051 3.40045 1.85387 1.82366 1.85027 1.84567 1.86289 2.10930 1.90304 1.75004 1.81832 1.72538 1.66007 1.94458 1.83766 1.82826 1.60091 1.86483 2.17041 1.88054 1.47706 1.86102 2.11708 1.92742 1.72272 1.90677 1.83428 1.72117 1.62318 1.81472 2.92122 2.97138 3.03319 2.97716 3.00057 2.96200 3.10717 3.02074 3.22330 3.02749 3.13727 3.18863 3.20843 3.22503 3.30515 3.28134 -2.83069 -0.96350 1.10920 2.97639 2.08904 -0.29901 -2.66205 -1.99131 1.90383 -0.45922 -1.37506 2.94437 0.46511 -1.49864 1.05933 -0.83643 -0.69905 -2.59482 -0.43124 1.38638 -2.20157 -0.38395 -1.90773 2.19599 0.28304 2.52710 0.34763 -1.56531 1.23584 -0.40121 -0.59456 -2.23160 1.36102 -2.96139 -2.71517 -0.75439 -0.48989 1.47088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001018 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.686899e-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 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9648 0.9864 1.7671 1.7684 0.9805 1.8077 0.981 1.7682 0.9812 1.8255 0.9877 0.9652 1.8462 0.9653 1.86 0.9648 0.9846 1.799 0.9811 0.965 0.9791 0.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 8 3 3 8 4 4 12 4 4 4 14 14 15 6 6 17 9 9 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 20 21 21 106.7342 120.8447 109.0297 100.2912 104.1837 98.8817 95.1391 111.4407 105.2865 104.7532 91.7201 106.8698 124.3204 107.748 84.6274 106.6254 121.3359 110.4363 98.7133 109.235 105.09 98.6209 92.9944 103.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 3 4 6 8 9 15 17 20 3 4 6 8 9 15 17 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 9 5 1 13 3 5 7 6 9 5 1 13 3 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2544 173.7667 170.5529 171.9016 169.7229 178.0072 173.0592 184.6899 173.4726 179.7705 182.7235 183.8381 184.7898 189.359 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 15 15 2 2 2 3 3 3 6 6 9 9 8 8 9 9 6 6 8 8 12 12 12 20 20 20 4 4 12 12 4 4 14 14 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 7 7 7 7 16 16 16 16 19 19 19 19 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 8 10 8 10 4 14 17 4 14 17 3 10 3 10 17 18 17 18 20 21 20 21 14 15 17 14 15 17 9 21 9 21 6 18 6 18 6 -162.2173 -55.2245 63.5443 170.5372 119.7076 -17.0627 -152.5093 -114.0943 109.1354 -26.3112 -78.7921 168.6667 26.6496 -85.8916 60.7255 -47.8827 -40.0492 -148.6574 -24.6973 79.4452 -126.1543 -22.0118 -109.3302 125.8279 16.2214 144.7422 19.9003 -89.7062 70.8156 -22.9719 -34.0575 -127.845 77.9741 -169.7014 -155.6031 -43.2786 -28.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188868822 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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4268;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8287,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; 0.000000 0.962141 0.000000 0.989675 1.562789 0.000000 3.486268 4.214006 4.019985 0.000000 3.723031 4.629135 3.216077 4.015914 0.000000 3.777662 4.702356 3.364006 3.542192 0.979106 0.000000 2.677042 3.170649 1.696181 5.087868 2.694557 3.023966 0.000000 2.901277 3.617883 2.057934 4.615713 1.711110 2.124417 0.989843 0.000000 3.286460 4.211930 2.990214 3.467301 0.980089 1.546900 2.943715 2.079253 0.000000 3.077127 3.452132 2.152348 5.708595 3.096581 3.653533 0.962529 1.543609 3.245232 0.000000 4.092768 4.847998 4.608185 0.977340 4.162268 3.802126 5.596439 5.021546 3.507084 6.122098 0.000000 4.634357 5.469479 4.989567 1.528375 3.918442 3.460895 5.725553 5.030466 3.410253 6.290329 0.961895 0.000000 2.681646 3.290822 3.106696 1.805551 3.983361 3.396943 4.193360 3.979473 3.716706 4.973860 2.767883 3.106189 0.000000 3.177303 3.558693 3.668062 2.460511 4.892270 4.271381 4.819268 4.738528 4.664454 5.621035 3.432847 3.816298 0.961975 0.000000 1.703572 2.320403 2.206992 2.268778 3.755965 3.380217 3.507255 3.437952 3.418847 4.212785 3.130286 3.592630 0.986830 1.562122 0.000000 4.322384 5.164415 4.114026 3.217824 2.783744 1.808087 4.097981 3.455480 3.146862 4.940690 3.713270 3.272639 2.762191 3.403627 3.219918 0.000000 3.628024 4.425738 3.590250 2.515327 3.048107 2.172938 3.951611 3.450611 3.169089 4.816878 3.198856 2.986902 1.790152 2.440815 2.324963 0.977744 0.000000 4.569761 5.330791 4.221585 4.018152 3.146364 2.237917 3.973185 3.461341 3.690355 4.868635 4.605471 4.219791 3.190402 3.681504 3.561586 0.961106 1.531680 0.000000 2.941354 3.743458 3.153480 2.967294 2.789809 3.147813 3.890441 3.349333 1.816197 4.034871 2.799610 3.141288 3.691921 4.572963 3.276774 4.281320 3.944002 4.965599 0.000000 3.201755 4.024080 3.567406 2.122899 3.103661 3.178227 4.438398 3.857301 2.199926 4.746054 1.829403 2.230063 3.216708 4.081230 3.035970 3.940191 3.535435 4.734392 0.978378 0.000000 2.017007 2.780652 2.332074 2.980368 2.987703 3.293004 3.361612 3.038704 2.130678 3.530872 3.096385 3.585996 3.279834 4.087950 2.654883 4.307903 3.821574 4.875884 0.968773 1.528803 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:-.9062,-1.5976,1.0677;-1.2436,-2.2447,1.6946;-1.6588,-.9883,.8631;2.2756,-.4213,.2635;-1.0003,1.1247,-1.4702;-.3991,1.6074,-.8666;-2.779,.158,.3081;-2.1871,.5744,-.3672;-.5552,.2641,-1.6178;-3.413,-.3499,-.2081;2.6914,-.5916,-.6044;2.7965,.284,-.9883;1.1891,-.029,1.6511;1.4691,-.1132,2.5676;.4105,-.6248,1.5391;.6724,2.3664,.3764;.8668,1.5632,.8989;.062,2.8661,.9254;.2144,-1.3808,-1.6432;1.1212,-1.1383,-1.3675;-.1996,-1.6792,-.8198; 1.3212556 0.9933369 0.9190254 -19.12892 -19.12674 -19.12356 -19.12348 -19.12237 -19.11633 -19.11134 -1.03054 -1.01981 -1.01560 -1.01475 -1.00499 -1.00096 -0.99067 -0.54807 -0.53946 -0.53242 -0.52921 -0.52738 -0.52356 -0.52015 -0.43446 -0.42412 -0.41073 -0.40498 -0.39525 -0.39232 -0.37502 -0.33181 -0.32590 -0.32375 -0.32286 -0.32212 -0.31689 -0.31234 0.00715 0.04458 0.05521 0.05885 0.08494 0.09073 0.10708 0.11316 0.11749 0.13967 0.14698 0.15180 0.15334 0.15558 0.16872 0.16998 0.17958 0.18811 0.19881 0.20750 0.22040 0.22547 0.22935 0.23559 0.24060 0.25138 0.25416 0.26086 0.26849 0.27560 0.28134 0.28296 0.29291 0.29843 0.31089 0.36426 0.37971 0.41672 0.42834 0.43968 0.46864 0.47646 0.50923 0.52066 0.53532 0.53834 0.55158 0.56310 0.56952 0.58326 0.60379 0.61960 0.63277 0.63353 0.66996 0.67687 0.89978 0.92297 0.95489 0.95872 0.97680 0.98333 1.01319 1.01810 1.02688 1.04686 1.05173 1.05870 1.06444 1.06929 1.07789 1.08649 1.09415 1.09990 1.11567 1.11932 1.12673 1.22580 1.24178 1.25821 1.27043 1.27341 1.28918 1.30625 1.31555 1.34308 1.35859 1.39041 1.40577 1.41296 1.42002 1.43205 1.43974 1.45734 1.49219 1.51798 1.53084 1.54945 1.57195 1.59884 1.60894 1.62647 1.64247 1.66975 1.69577 1.71016 1.71779 1.74291 1.76508 1.79148 1.80670 1.84249 2.02293 2.03388 2.04197 2.05241 2.07126 2.18874 2.24596 2.29781 2.33144 2.34018 2.34328 2.39612 2.42654 2.46511 2.54115 2.57234 2.62135 2.62989 2.65062 2.69390 2.70141 2.72177 2.74430 2.76377 2.78397 2.79221 2.79933 2.85219 3.06526 3.08317 3.09298 3.10230 3.10417 3.12014 3.13378 3.14207 3.14907 3.15641 3.16859 3.18778 3.20515 3.20767 3.29695 3.31050 3.32467 3.33097 3.34564 3.36035 3.37100 3.68313 3.70034 3.71032 3.72493 3.73846 3.74362 3.77918 3.89619 3.91483 3.92073 3.92734 3.93765 3.95131 3.95784 4.99593 5.01500 5.01940 5.02526 5.02762 5.04998 5.05980 5.36544 5.38168 5.39977 5.41408 5.46534 5.48905 5.50227 5.64190 5.66809 5.67148 5.67943 5.70334 5.73779 5.76264 49.87664 49.89456 49.89812 49.92718 49.93457 49.93814 49.98404 1-A. -1.6118 -1.2460 7.5191 7.7903 -49.7014 -49.6185 -45.9698 10.5614 2.3970 -4.1697 -1.2715 -1.1886 2.4601 10.5614 2.3970 -4.1697 -35.6224 -4.4812 57.8479 -21.5917 -9.8060 -1.8705 16.6649 -3.2487 35.7817 -5.1327 -827.0067 -497.7801 -399.8546 121.0321 51.4559 -5.0973 -9.0498 14.3541 -29.7670 -241.8112 -187.8792 -158.2333 -24.0357 -20.9827 28.4407 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; 0.000000 0.964841 0.000000 0.986367 1.565848 0.000000 3.591252 4.318606 4.136876 0.000000 3.688251 4.601032 3.246634 3.984816 0.000000 3.763806 4.712586 3.409131 3.488186 0.980960 0.000000 2.737356 3.268897 1.768382 5.175195 2.746652 3.049501 0.000000 2.917831 3.654201 2.101345 4.692106 1.768246 2.169965 0.987708 0.000000 3.226532 4.134186 3.004329 3.453376 0.981194 1.548133 3.019299 2.150624 0.000000 3.251401 3.634697 2.303585 5.929684 3.202731 3.719694 0.965166 1.552347 3.431403 0.000000 4.181509 4.914049 4.725508 0.980457 4.146561 3.766360 5.707552 5.118610 3.512494 6.380543 0.000000 4.763553 5.581372 5.157614 1.541168 3.964952 3.488095 5.877149 5.179394 3.486925 6.569880 0.965328 0.000000 2.739350 3.382741 3.183192 1.807664 4.008390 3.425203 4.253408 4.056442 3.722733 5.120075 2.774895 3.177821 0.000000 3.251910 3.688425 3.739350 2.482972 4.916649 4.298131 4.862891 4.803528 4.671192 5.741951 3.453664 3.886844 0.964805 0.000000 1.767073 2.408684 2.287377 2.306952 3.779549 3.406089 3.588921 3.520784 3.419233 4.390016 3.162944 3.683418 0.984552 1.563249 0.000000 4.342899 5.236771 4.183154 3.088563 2.802726 1.825545 4.116362 3.509753 3.149983 4.985699 3.607488 3.217548 2.771244 3.412406 3.232792 0.000000 3.656278 4.502736 3.656266 2.427985 3.073523 2.199482 3.969811 3.506148 3.181763 4.884143 3.145137 3.000152 1.799014 2.443893 2.332958 0.981058 0.000000 4.699541 5.533539 4.403552 3.919765 3.255741 2.329103 4.089833 3.616689 3.779850 4.978743 4.523736 4.165333 3.240051 3.713586 3.649952 0.965047 1.544909 0.000000 2.829108 3.557857 3.138545 2.963358 2.819599 3.160799 4.004914 3.445631 1.846196 4.334307 2.828184 3.246108 3.625587 4.507646 3.199868 4.255274 3.916864 5.020552 0.000000 3.173504 3.934943 3.613214 2.128431 3.115456 3.179123 4.558150 3.960197 2.215630 5.033797 1.859957 2.330962 3.180982 4.052285 3.001701 3.901002 3.513849 4.759399 0.979114 0.000000 1.871872 2.582318 2.290104 2.963145 2.985370 3.257184 3.456960 3.105323 2.133247 3.833549 3.122530 3.669195 3.151819 3.962426 2.518456 4.220075 3.724701 4.877542 0.976686 1.540963 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:-.991,-1.6446,.9341;-1.3278,-2.399,1.4326;-1.7537,-1.0358,.7905;2.2933,-.3498,.2753;-.9572,1.142,-1.4818;-.364,1.6073,-.8542;-2.8442,.2724,.3146;-2.2466,.6367,-.3823;-.526,.2715,-1.6198;-3.6135,-.0649,-.1608;2.7373,-.5126,-.5835;2.8946,.3667,-.9495;1.1671,-.1271,1.6716;1.4202,-.2316,2.5967;.3881,-.7111,1.525;.7307,2.31,.4266;.8759,1.499,.9592;.2179,2.8963,.9963;.2512,-1.403,-1.5961;1.1599,-1.1395,-1.3439;-.1691,-1.6423,-.7476; 1.3400114 0.9760888 0.8948116 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= 2.98D-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 -6.34125286e-01 -4.90227132e-01 2.95825966e+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 0.001614667 0.001460641 0.002022276 -0.000737108 0.000865148 -0.002555699 -0.000518887 0.000110426 -0.000128643 -0.001616433 -0.002303646 -0.002374901 -0.001371201 -0.000059805 0.002166031 0.001468961 -0.001638052 -0.000249896 -0.000585419 -0.002165619 -0.000697132 0.000327202 -0.000201434 0.000910371 0.000793888 0.001590908 -0.000072640 -0.002940998 0.001570167 0.000319340 0.000752753 0.003351725 -0.000196624 0.001383889 -0.001918115 0.003296595 0.001464323 0.000000920 0.002467712 0.000963656 -0.001330993 -0.002319265 -0.000866368 0.000930259 -0.000540338 0.001460558 0.001081863 0.003091728 0.001194955 0.001980770 -0.003078760 -0.002363002 -0.003789905 -0.000421807 -0.000887668 0.001550387 0.002501728 0.002239007 -0.000198712 -0.000321329 -0.001776774 -0.000886933 -0.003818747 0.003818747 0.001738186 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361506188302 -535.361506793355 -0.000000605052 -535.361506784149 0.000000009205 -535.361506806169 -0.000000022020 -535.361506806265 -0.000000000096 -535.361506806290 -0.000000000025 -535.361506806 6 5.335109681669e+02 -2.050389698968e+03 5.891816256493e+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) PT4469.800S Mon Apr 24 16:18:19 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 -0.775530 0.353706 0.428407 0.387305 -0.820869 0.422399 -0.758056 0.433342 0.392446 0.318094 -0.694244 0.303789 -0.757812 0.351984 0.420036 -0.719562 0.403415 0.310288 -0.736137 0.402666 0.334331 0.00000 -19.13227 -19.13101 -19.12380 -19.12333 -19.12318 -19.11301 -19.11160 -1.02980 -1.01913 -1.01349 -1.01169 -1.00533 -0.99956 -0.98923 -0.54906 -0.54178 -0.53329 -0.52923 -0.52644 -0.52167 -0.51815 -0.43416 -0.42250 -0.40882 -0.40434 -0.39214 -0.39031 -0.37339 -0.33345 -0.32864 -0.32366 -0.32339 -0.32187 -0.31511 -0.31166 0.00685 0.04362 0.05468 0.05894 0.08256 0.08953 0.10826 0.11313 0.11704 0.13738 0.14661 0.15026 0.15250 0.15633 0.16608 0.17119 0.17850 0.18867 0.19973 0.20204 0.21519 0.22484 0.22838 0.23709 0.23847 0.25242 0.25595 0.26134 0.27084 0.27300 0.27680 0.27909 0.28531 0.29498 0.30380 0.35009 0.37562 0.38728 0.42054 0.42875 0.46784 0.47703 0.50570 0.52258 0.53242 0.53932 0.55364 0.55733 0.57352 0.57693 0.58495 0.61930 0.62203 0.63302 0.66564 0.67282 0.90321 0.92586 0.95884 0.96267 0.97780 0.99182 1.01725 1.02437 1.02954 1.04561 1.05314 1.05806 1.06304 1.07162 1.07396 1.07636 1.09131 1.09539 1.10689 1.11123 1.12209 1.23353 1.24096 1.26383 1.27010 1.27996 1.28971 1.30048 1.32086 1.33567 1.35278 1.38403 1.39289 1.39810 1.41741 1.42271 1.43660 1.45349 1.48155 1.50663 1.53912 1.55867 1.57448 1.59440 1.59882 1.60898 1.63493 1.67244 1.69099 1.69694 1.72014 1.74484 1.76795 1.78697 1.80197 1.83514 2.02725 2.03111 2.03579 2.04705 2.05971 2.20355 2.23614 2.28203 2.29971 2.32285 2.35611 2.37178 2.41739 2.43801 2.53674 2.55926 2.59221 2.59326 2.60399 2.68673 2.69072 2.70839 2.72768 2.74332 2.76018 2.77336 2.79069 2.84106 3.06384 3.07812 3.08920 3.09818 3.10558 3.12019 3.12299 3.13784 3.14451 3.14574 3.16145 3.17871 3.19783 3.20974 3.29483 3.30014 3.32105 3.32517 3.33913 3.34986 3.37274 3.69392 3.70004 3.70369 3.71643 3.72926 3.73899 3.77924 3.89121 3.90712 3.91590 3.92357 3.93583 3.93702 3.94519 4.99514 5.00996 5.01438 5.01550 5.01994 5.04621 5.05581 5.34391 5.36742 5.39285 5.41616 5.46813 5.47934 5.48936 5.63308 5.65424 5.66137 5.66912 5.69544 5.73823 5.75343 49.86835 49.88720 49.89056 49.91788 49.92551 49.93418 49.97285 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 -0.751391 0.354654 0.409647 0.389437 -0.796749 0.412205 -0.747797 0.415822 0.381967 0.322716 -0.703083 0.308643 -0.744131 0.353574 0.405234 -0.722311 0.397871 0.315501 -0.761163 0.396765 0.362588 -0.00000 -7.58526309e-01 -4.16034388e-01 3.03740702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9280 -1.0575 7.7203 8.0274 -46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368 0.2158 -0.5729 0.3571 10.8370 2.9934 -4.5368 -50.1259 -3.6741 56.2068 -18.9768 -6.8540 -3.6020 18.0753 -1.6685 38.4294 -3.3749 -788.5925 -464.7522 -388.7839 110.7268 49.4643 12.0586 -9.6591 20.5929 -23.2947 -247.3694 -194.2781 -158.0242 -29.6084 -20.2109 25.7432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3615068 6.941E-9 1.626E-5 0.0339933,-3.2234924,3.1894991,-8.0088556,2.1902586,-1.4709823 C01 [X(H14O7)] -0.6832999 -1.2180013 -2.8326423 -0.000019167 -0.000025611 -0.000000608 0.000009361 0.000006081 0.000013477 0.000023448 0.000022214 -0.000009028 0.000002240 0.000000119 0.000017784 -0.000009175 0.000011002 0.000025229 -0.000002963 -0.000005939 -0.000024310 -0.000019335 -0.000000469 0.000044805 0.000008407 -0.000003275 -0.000031572 0.000012172 -0.000001544 -0.000006182 0.000016776 0.000001637 -0.000017939 0.000011594 -0.000015130 -0.000007499 -0.000009566 0.000002354 -0.000009979 0.000006257 0.000049325 -0.000036537 -0.000012129 -0.000016959 0.000014860 -0.000005917 -0.000001991 0.000007496 -0.000009688 -0.000018920 -0.000033927 -0.000011271 -0.000002875 0.000018420 0.000006814 0.000012372 0.000010005 -0.000000406 -0.000007002 0.000008828 -0.000006726 -0.000010686 0.000003329 0.000009275 0.000005296 0.000013349 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF64 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; Optimization 7H2O-solo/ CONF64 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/CONF64/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9648 0.9864 1.7671 1.7684 0.9805 1.8077 0.981 1.7682 0.9812 1.8255 0.9877 0.9652 1.8462 0.9653 1.86 0.9648 0.9846 1.799 0.9811 0.965 0.9791 0.9767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 8 3 3 8 4 4 12 4 4 4 14 14 15 6 6 17 9 9 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 20 21 21 106.7342 120.8447 109.0297 100.2912 104.1837 98.8817 95.1391 111.4407 105.2865 104.7532 91.7201 106.8698 124.3204 107.748 84.6274 106.6254 121.3359 110.4363 98.7133 109.235 105.09 98.6209 92.9944 103.9782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 11 3 4 6 8 9 15 17 20 3 4 6 8 9 15 17 20 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 19 9 5 1 13 3 5 7 6 9 5 1 13 3 5 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.3744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2544 173.7667 170.5529 171.9016 169.7229 178.0072 173.0592 184.6899 173.4726 179.7705 182.7235 183.8381 184.7898 189.359 188.0165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 15 15 2 2 2 3 3 3 6 6 9 9 8 8 9 9 6 6 8 8 12 12 12 20 20 20 4 4 12 12 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 7 7 7 7 16 16 16 16 19 19 19 19 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 8 10 8 10 4 14 17 4 14 17 3 10 3 10 17 18 17 18 20 21 20 21 14 15 17 14 15 17 9 21 9 21 6 18 6 18 6 18 -162.2173 -55.2245 63.5443 170.5372 119.7076 -17.0627 -152.5093 -114.0943 109.1354 -26.3112 -78.7921 168.6667 26.6496 -85.8916 60.7255 -47.8827 -40.0492 -148.6574 -24.6973 79.4452 -126.1543 -22.0118 -109.3302 125.8279 16.2214 144.7422 19.9003 -89.7062 70.8156 -22.9719 -34.0575 -127.845 77.9741 -169.7014 -155.6031 -43.2786 -28.0786 84.2459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00089 0.00112 0.00126 0.00167 0.00245 0.00277 0.00358 0.00424 0.00501 0.00536 0.00633 0.00695 0.00794 0.00841 0.00898 0.00970 0.01019 0.01101 0.01174 0.01212 0.01267 0.01305 0.01451 0.01483 0.01586 0.01646 0.01713 0.01730 0.01826 0.01858 0.01993 0.02241 0.02647 0.04172 0.04477 0.05570 0.06168 0.06366 0.06497 0.06967 0.07637 0.16219 0.42071 0.43746 0.44389 0.44613 0.45139 0.45393 0.46405 0.46936 0.47726 0.52619 0.52626 0.52699 0.52817 0.52866 Angle between quadratic step and forces= 69.02 degrees. 1 2 3 0.00144011 0.00000611 0.00000000 0.00000722 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.82328 1.86396 3.33928 3.34176 1.85280 3.41599 1.85375 3.34150 1.85419 3.44978 1.86650 1.82390 3.48880 1.82421 3.51481 1.82322 1.86053 3.39964 1.85393 1.82368 1.85026 1.84567 1.86286 2.10914 1.90293 1.75041 1.81835 1.72581 1.66049 1.94501 1.83760 1.82829 1.60082 1.86523 2.16980 1.88056 1.47703 1.86096 2.11771 1.92748 1.72287 1.90651 1.83417 1.72126 1.62306 1.81476 2.92124 2.97150 3.03280 2.97671 3.00025 2.96222 3.10681 3.02045 3.22345 3.02767 3.13759 3.18913 3.20858 3.22519 3.30494 3.28151 -2.83123 -0.96385 1.10906 2.97643 2.08929 -0.29780 -2.66179 -1.99132 1.90477 -0.45922 -1.37518 2.94379 0.46512 -1.49909 1.05986 -0.83571 -0.69899 -2.59456 -0.43105 1.38658 -2.20181 -0.38418 -1.90817 2.19611 0.28312 2.52623 0.34733 -1.56567 1.23597 -0.40094 -0.59441 -2.23132 1.36090 -2.96185 -2.71579 -0.75535 -0.49006 1.47037 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00002 -0.00009 -0.00142 0.00067 -0.00011 0.00021 0.00004 0.00025 0.00005 -0.00033 -0.00006 -0.00003 -0.00104 -0.00002 0.00030 -0.00003 0.00002 0.00031 0.00003 -0.00004 -0.00001 -0.00003 0.00009 0.00045 0.00080 -0.00161 -0.00024 0.00021 -0.00071 -0.00238 0.00006 -0.00005 -0.00022 -0.00145 0.00528 0.00195 -0.00022 0.00018 -0.00512 -0.00212 0.00014 0.00014 0.00017 0.00048 0.00010 0.00001 0.00004 -0.00062 0.00016 0.00046 -0.00005 -0.00015 0.00110 0.00051 -0.00031 -0.00073 -0.00074 -0.00070 0.00032 0.00064 -0.00078 -0.00052 0.00209 0.00148 0.00056 -0.00005 -0.00059 -0.00934 -0.00084 0.00104 -0.00771 0.00079 0.00029 0.00296 -0.00013 0.00254 0.00101 0.00068 0.00117 0.00084 -0.00118 -0.00115 0.00049 0.00052 0.00406 -0.00284 -0.00056 0.00580 -0.00110 0.00118 0.00108 0.00082 0.00119 0.00094 0.00036 0.00090 0.00513 0.00567 -0.00175 -0.00121 -0.00002 -0.00009 -0.00142 0.00067 -0.00011 0.00021 0.00004 0.00025 0.00005 -0.00033 -0.00006 -0.00003 -0.00104 -0.00002 0.00030 -0.00003 0.00002 0.00031 0.00003 -0.00004 -0.00001 -0.00003 0.00008 0.00045 0.00080 -0.00161 -0.00024 0.00021 -0.00071 -0.00238 0.00006 -0.00005 -0.00022 -0.00145 0.00528 0.00194 -0.00021 0.00015 -0.00511 -0.00213 0.00014 0.00014 0.00017 0.00048 0.00010 0.00001 0.00005 -0.00062 0.00016 0.00046 -0.00006 -0.00015 0.00110 0.00051 -0.00031 -0.00073 -0.00074 -0.00070 0.00032 0.00064 -0.00078 -0.00052 0.00209 0.00148 0.00056 -0.00005 -0.00059 -0.00934 -0.00084 0.00104 -0.00771 0.00079 0.00029 0.00296 -0.00013 0.00254 0.00101 0.00068 0.00117 0.00084 -0.00118 -0.00115 0.00049 0.00052 0.00407 -0.00284 -0.00056 0.00581 -0.00110 0.00118 0.00108 0.00082 0.00119 0.00094 0.00036 0.00090 0.00512 0.00566 -0.00174 -0.00121 1.82326 1.86387 3.33786 3.34242 1.85269 3.41620 1.85378 3.34175 1.85423 3.44945 1.86644 1.82386 3.48777 1.82419 3.51511 1.82319 1.86055 3.39996 1.85396 1.82363 1.85025 1.84564 1.86295 2.10959 1.90373 1.74880 1.81811 1.72602 1.65978 1.94262 1.83765 1.82824 1.60060 1.86378 2.17508 1.88250 1.47681 1.86111 2.11260 1.92535 1.72302 1.90665 1.83433 1.72174 1.62315 1.81477 2.92128 2.97088 3.03296 2.97717 3.00019 2.96208 3.10791 3.02096 3.22314 3.02694 3.13684 3.18842 3.20890 3.22583 3.30416 3.28098 -2.82913 -0.96237 1.10962 2.97638 2.08870 -0.30714 -2.66263 -1.99029 1.89706 -0.45843 -1.37489 2.94675 0.46499 -1.49655 1.06087 -0.83503 -0.69782 -2.59372 -0.43223 1.38543 -2.20132 -0.38366 -1.90410 2.19327 0.28256 2.53204 0.34622 -1.56449 1.23704 -0.40011 -0.59322 -2.23038 1.36127 -2.96095 -2.71066 -0.74969 -0.49181 1.46916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.006030 0.001440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.900493e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.3457815195 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) -0.0186166014 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964841 0.000000 0.986367 1.565848 0.000000 3.591252 4.318606 4.136876 0.000000 3.688251 4.601032 3.246634 3.984816 0.000000 3.763806 4.712586 3.409131 3.488186 0.980960 0.000000 2.737356 3.268897 1.768382 5.175195 2.746652 3.049501 0.000000 2.917831 3.654201 2.101345 4.692106 1.768246 2.169965 0.987708 0.000000 3.226532 4.134186 3.004329 3.453376 0.981194 1.548133 3.019299 2.150624 0.000000 3.251401 3.634697 2.303585 5.929684 3.202731 3.719694 0.965166 1.552347 3.431403 0.000000 4.181509 4.914049 4.725508 0.980457 4.146561 3.766360 5.707552 5.118610 3.512494 6.380543 0.000000 4.763553 5.581372 5.157614 1.541168 3.964952 3.488095 5.877149 5.179394 3.486925 6.569880 0.965328 0.000000 2.739350 3.382741 3.183192 1.807664 4.008390 3.425203 4.253408 4.056442 3.722733 5.120075 2.774895 3.177821 0.000000 3.251910 3.688425 3.739350 2.482972 4.916649 4.298131 4.862891 4.803528 4.671192 5.741951 3.453664 3.886844 0.964805 0.000000 1.767073 2.408684 2.287377 2.306952 3.779549 3.406089 3.588921 3.520784 3.419233 4.390016 3.162944 3.683418 0.984552 1.563249 0.000000 4.342899 5.236771 4.183154 3.088563 2.802726 1.825545 4.116362 3.509753 3.149983 4.985699 3.607488 3.217548 2.771244 3.412406 3.232792 0.000000 3.656278 4.502736 3.656266 2.427985 3.073523 2.199482 3.969811 3.506148 3.181763 4.884143 3.145137 3.000152 1.799014 2.443893 2.332958 0.981058 0.000000 4.699541 5.533539 4.403552 3.919765 3.255741 2.329103 4.089833 3.616689 3.779850 4.978743 4.523736 4.165333 3.240051 3.713586 3.649952 0.965047 1.544909 0.000000 2.829108 3.557857 3.138545 2.963358 2.819599 3.160799 4.004914 3.445631 1.846196 4.334307 2.828184 3.246108 3.625587 4.507646 3.199868 4.255274 3.916864 5.020552 0.000000 3.173504 3.934943 3.613214 2.128431 3.115456 3.179123 4.558150 3.960197 2.215630 5.033797 1.859957 2.330962 3.180982 4.052285 3.001701 3.901002 3.513849 4.759399 0.979114 0.000000 1.871872 2.582318 2.290104 2.963145 2.985370 3.257184 3.456960 3.105323 2.133247 3.833549 3.122530 3.669195 3.151819 3.962426 2.518456 4.220075 3.724701 4.877542 0.976686 1.540963 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:-.991,-1.6446,.9341;-1.3278,-2.399,1.4326;-1.7537,-1.0358,.7905;2.2933,-.3498,.2753;-.9572,1.142,-1.4818;-.364,1.6073,-.8542;-2.8442,.2724,.3146;-2.2466,.6367,-.3823;-.526,.2715,-1.6198;-3.6135,-.0649,-.1608;2.7373,-.5126,-.5835;2.8946,.3667,-.9495;1.1671,-.1271,1.6716;1.4202,-.2316,2.5967;.3881,-.7111,1.525;.7307,2.31,.4266;.8759,1.499,.9592;.2179,2.8963,.9963;.2512,-1.403,-1.5961;1.1599,-1.1395,-1.3439;-.1691,-1.6423,-.7476; 1.3400114 0.9760888 0.8948116 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= 2.98D-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 -535.361506806296 -535.361506806 1 5.335109638724e+02 -2.050389683181e+03 5.891816141565e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.40D+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= 1.22D+00 1.87D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.24D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.75D-05 5.65D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.68D-08 2.22D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.52D-11 8.49D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.93D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.888 1.086 76.240 -0.698 -0.860 74.167 71.856 1.404 70.943 -0.839 -1.216 69.421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1914.800S Mon Apr 24 16:22:22 2023 -19.13227 -19.13101 -19.12380 -19.12333 -19.12318 -19.11301 -19.11160 -1.02980 -1.01913 -1.01349 -1.01169 -1.00533 -0.99956 -0.98923 -0.54906 -0.54178 -0.53329 -0.52923 -0.52644 -0.52167 -0.51815 -0.43416 -0.42250 -0.40882 -0.40434 -0.39214 -0.39031 -0.37339 -0.33345 -0.32864 -0.32366 -0.32339 -0.32187 -0.31511 -0.31166 0.00685 0.04362 0.05468 0.05894 0.08256 0.08953 0.10826 0.11313 0.11704 0.13738 0.14661 0.15026 0.15250 0.15633 0.16608 0.17119 0.17850 0.18867 0.19973 0.20204 0.21519 0.22484 0.22838 0.23709 0.23847 0.25242 0.25595 0.26134 0.27084 0.27300 0.27680 0.27909 0.28531 0.29498 0.30380 0.35009 0.37562 0.38728 0.42054 0.42875 0.46784 0.47703 0.50570 0.52258 0.53242 0.53932 0.55364 0.55733 0.57352 0.57693 0.58495 0.61930 0.62203 0.63302 0.66564 0.67282 0.90321 0.92586 0.95884 0.96267 0.97780 0.99182 1.01725 1.02437 1.02954 1.04561 1.05314 1.05806 1.06304 1.07162 1.07396 1.07636 1.09131 1.09539 1.10689 1.11123 1.12209 1.23353 1.24096 1.26383 1.27010 1.27996 1.28971 1.30048 1.32086 1.33567 1.35278 1.38403 1.39289 1.39810 1.41741 1.42271 1.43660 1.45349 1.48155 1.50663 1.53912 1.55867 1.57448 1.59440 1.59882 1.60898 1.63493 1.67244 1.69099 1.69694 1.72014 1.74484 1.76795 1.78697 1.80197 1.83514 2.02725 2.03111 2.03579 2.04705 2.05971 2.20355 2.23614 2.28203 2.29971 2.32285 2.35611 2.37178 2.41739 2.43801 2.53674 2.55926 2.59221 2.59326 2.60399 2.68673 2.69072 2.70839 2.72768 2.74332 2.76018 2.77336 2.79069 2.84106 3.06384 3.07812 3.08920 3.09818 3.10558 3.12019 3.12299 3.13784 3.14451 3.14574 3.16145 3.17871 3.19783 3.20974 3.29483 3.30014 3.32105 3.32517 3.33913 3.34986 3.37274 3.69392 3.70004 3.70369 3.71643 3.72926 3.73899 3.77924 3.89121 3.90712 3.91590 3.92357 3.93583 3.93702 3.94519 4.99514 5.00996 5.01438 5.01550 5.01994 5.04621 5.05581 5.34391 5.36742 5.39285 5.41616 5.46813 5.47934 5.48936 5.63308 5.65424 5.66137 5.66912 5.69544 5.73823 5.75343 49.86835 49.88720 49.89056 49.91788 49.92551 49.93418 49.97285 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 -0.751391 0.354654 0.409647 0.389437 -0.796749 0.412205 -0.747797 0.415822 0.381967 0.322716 -0.703083 0.308643 -0.744130 0.353573 0.405234 -0.722311 0.397871 0.315500 -0.761163 0.396765 0.362588 -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 0.012910 -0.002577 -0.009259 -0.005003 0.014677 -0.008939 -0.001810 0.00000 -7.58526050e-01 -4.16034374e-01 3.03740683e+00 7.78875602e+01 1.08570302e+00 7.62398061e+01 -6.98239709e-01 -8.59874093e-01 7.41672271e+01 -12.9045 -11.3713 -0.0013 -0.0010 -0.0006 8.0136 42.6253 43.8426 49.6668 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 42.3643 43.2946 49.4554 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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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; 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/ CONF64 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 35 392.3457815195 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) -0.0186166014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964841 0.000000 0.986367 1.565848 0.000000 3.591252 4.318606 4.136876 0.000000 3.688251 4.601032 3.246634 3.984816 0.000000 3.763806 4.712586 3.409131 3.488186 0.980960 0.000000 2.737356 3.268897 1.768382 5.175195 2.746652 3.049501 0.000000 2.917831 3.654201 2.101345 4.692106 1.768246 2.169965 0.987708 0.000000 3.226532 4.134186 3.004329 3.453376 0.981194 1.548133 3.019299 2.150624 0.000000 3.251401 3.634697 2.303585 5.929684 3.202731 3.719694 0.965166 1.552347 3.431403 0.000000 4.181509 4.914049 4.725508 0.980457 4.146561 3.766360 5.707552 5.118610 3.512494 6.380543 0.000000 4.763553 5.581372 5.157614 1.541168 3.964952 3.488095 5.877149 5.179394 3.486925 6.569880 0.965328 0.000000 2.739350 3.382741 3.183192 1.807664 4.008390 3.425203 4.253408 4.056442 3.722733 5.120075 2.774895 3.177821 0.000000 3.251910 3.688425 3.739350 2.482972 4.916649 4.298131 4.862891 4.803528 4.671192 5.741951 3.453664 3.886844 0.964805 0.000000 1.767073 2.408684 2.287377 2.306952 3.779549 3.406089 3.588921 3.520784 3.419233 4.390016 3.162944 3.683418 0.984552 1.563249 0.000000 4.342899 5.236771 4.183154 3.088563 2.802726 1.825545 4.116362 3.509753 3.149983 4.985699 3.607488 3.217548 2.771244 3.412406 3.232792 0.000000 3.656278 4.502736 3.656266 2.427985 3.073523 2.199482 3.969811 3.506148 3.181763 4.884143 3.145137 3.000152 1.799014 2.443893 2.332958 0.981058 0.000000 4.699541 5.533539 4.403552 3.919765 3.255741 2.329103 4.089833 3.616689 3.779850 4.978743 4.523736 4.165333 3.240051 3.713586 3.649952 0.965047 1.544909 0.000000 2.829108 3.557857 3.138545 2.963358 2.819599 3.160799 4.004914 3.445631 1.846196 4.334307 2.828184 3.246108 3.625587 4.507646 3.199868 4.255274 3.916864 5.020552 0.000000 3.173504 3.934943 3.613214 2.128431 3.115456 3.179123 4.558150 3.960197 2.215630 5.033797 1.859957 2.330962 3.180982 4.052285 3.001701 3.901002 3.513849 4.759399 0.979114 0.000000 1.871872 2.582318 2.290104 2.963145 2.985370 3.257184 3.456960 3.105323 2.133247 3.833549 3.122530 3.669195 3.151819 3.962426 2.518456 4.220075 3.724701 4.877542 0.976686 1.540963 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:-.991,-1.6446,.9341;-1.3278,-2.399,1.4326;-1.7537,-1.0358,.7905;2.2933,-.3498,.2753;-.9572,1.142,-1.4818;-.364,1.6073,-.8542;-2.8442,.2724,.3146;-2.2466,.6367,-.3823;-.526,.2715,-1.6198;-3.6135,-.0649,-.1608;2.7373,-.5126,-.5835;2.8946,.3667,-.9495;1.1671,-.1271,1.6716;1.4202,-.2316,2.5967;.3881,-.7111,1.525;.7307,2.31,.4266;.8759,1.499,.9592;.2179,2.8963,.9963;.2512,-1.403,-1.5961;1.1599,-1.1395,-1.3439;-.1691,-1.6423,-.7476; 1.3400114 0.9760888 0.8948116 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= 2.98D-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 -535.361506806297 -535.361506806 1 5.335109702141e+02 -2.050389684953e+03 5.891816095873e+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. PT42.600S Mon Apr 24 16:22:28 2023 -19.13227 -19.13101 -19.12380 -19.12333 -19.12318 -19.11301 -19.11160 -1.02980 -1.01913 -1.01349 -1.01169 -1.00533 -0.99956 -0.98923 -0.54906 -0.54178 -0.53329 -0.52923 -0.52644 -0.52167 -0.51815 -0.43416 -0.42250 -0.40882 -0.40434 -0.39214 -0.39031 -0.37339 -0.33345 -0.32864 -0.32366 -0.32339 -0.32187 -0.31511 -0.31166 0.00685 0.04362 0.05468 0.05894 0.08256 0.08953 0.10826 0.11313 0.11704 0.13738 0.14661 0.15026 0.15250 0.15633 0.16608 0.17119 0.17850 0.18867 0.19973 0.20204 0.21519 0.22484 0.22838 0.23709 0.23847 0.25242 0.25595 0.26134 0.27084 0.27300 0.27680 0.27909 0.28531 0.29498 0.30380 0.35009 0.37562 0.38728 0.42054 0.42875 0.46784 0.47703 0.50570 0.52258 0.53242 0.53932 0.55364 0.55733 0.57352 0.57693 0.58495 0.61930 0.62203 0.63302 0.66564 0.67282 0.90321 0.92586 0.95884 0.96267 0.97780 0.99182 1.01725 1.02437 1.02954 1.04561 1.05314 1.05806 1.06304 1.07162 1.07396 1.07636 1.09131 1.09539 1.10689 1.11123 1.12209 1.23353 1.24096 1.26383 1.27010 1.27996 1.28971 1.30048 1.32086 1.33567 1.35278 1.38403 1.39289 1.39810 1.41741 1.42271 1.43660 1.45349 1.48155 1.50663 1.53912 1.55867 1.57448 1.59440 1.59882 1.60898 1.63493 1.67244 1.69099 1.69694 1.72014 1.74484 1.76795 1.78697 1.80197 1.83514 2.02725 2.03111 2.03579 2.04705 2.05971 2.20355 2.23614 2.28203 2.29971 2.32285 2.35611 2.37178 2.41739 2.43801 2.53674 2.55926 2.59221 2.59326 2.60399 2.68673 2.69072 2.70839 2.72768 2.74332 2.76018 2.77336 2.79069 2.84106 3.06384 3.07812 3.08920 3.09818 3.10558 3.12019 3.12299 3.13784 3.14451 3.14574 3.16145 3.17871 3.19783 3.20974 3.29483 3.30014 3.32105 3.32517 3.33913 3.34986 3.37274 3.69392 3.70004 3.70369 3.71643 3.72926 3.73899 3.77924 3.89121 3.90712 3.91590 3.92357 3.93583 3.93702 3.94519 4.99514 5.00996 5.01438 5.01550 5.01994 5.04621 5.05581 5.34391 5.36742 5.39285 5.41616 5.46813 5.47934 5.48936 5.63308 5.65424 5.66137 5.66912 5.69544 5.73823 5.75343 49.86835 49.88720 49.89056 49.91788 49.92551 49.93418 49.97285 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 -0.751391 0.354654 0.409648 0.389437 -0.796749 0.412205 -0.747797 0.415822 0.381967 0.322716 -0.703083 0.308643 -0.744131 0.353574 0.405234 -0.722311 0.397871 0.315501 -0.761163 0.396765 0.362588 -0.00000 -1.9280 -1.0575 7.7203 8.0274 -46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368 0.2158 -0.5729 0.3571 10.8370 2.9934 -4.5368 -50.1259 -3.6741 56.2068 -18.9768 -6.8540 -3.6019 18.0753 -1.6685 38.4294 -3.3749 -788.5924 -464.7521 -388.7839 110.7268 49.4643 12.0586 -9.6591 20.5929 -23.2947 -247.3694 -194.2781 -158.0242 -29.6084 -20.2109 25.7432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615068 RMSD=1.578e-09 Dipole=-0.6833,-1.2180014,-2.8326424 Quadrupole=0.0339934,-3.2234923,3.1894989,-8.0088555,2.1902589,-1.4709819 PG=C01[X(H14O7)] 0 -0.9483050074 0.9203071677 -1.6797567108 0 -1.2628756548 1.3072975327 -2.5057114459 0 -1.7226234117 0.47438543 -1.2620194517 0 2.301380901 0.153051048 -0.3576549823 0 -1.0091297862 -0.210799293 1.8302420147 0 -0.4085289968 -0.9342534669 1.5506426401 0 -2.8422530624 -0.3972933304 -0.2066622027 0 -2.2658342178 -0.34792864 0.5938823863 0 -0.5687778029 0.6049958145 1.5088236689 0 -3.6172212341 0.1378974591 0.0043847502 0 2.7280350471 0.7372038607 0.3041820039 0 2.8644342135 0.1748017619 1.0768126446 0 1.2041110439 -0.7606245389 -1.4661872837 0 1.4796994924 -1.1508008244 -2.3044364517 0 0.4304295109 -0.1848631846 -1.6643235054 0 0.7048779228 -2.1994474332 0.8490547343 0 0.873667367 -1.7820105299 -0.0225705546 0 0.1968872053 -2.9959588562 0.6519982887 0 0.2325354824 2.0244561068 0.6419504439 0 1.1428295948 1.6680394469 0.5872197412 0 -0.1649350433 1.7895751526 -0.2187258641 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; 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/ CONF64 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 35 392.3457815195 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) -0.0186166014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964841 0.000000 0.986367 1.565848 0.000000 3.591252 4.318606 4.136876 0.000000 3.688251 4.601032 3.246634 3.984816 0.000000 3.763806 4.712586 3.409131 3.488186 0.980960 0.000000 2.737356 3.268897 1.768382 5.175195 2.746652 3.049501 0.000000 2.917831 3.654201 2.101345 4.692106 1.768246 2.169965 0.987708 0.000000 3.226532 4.134186 3.004329 3.453376 0.981194 1.548133 3.019299 2.150624 0.000000 3.251401 3.634697 2.303585 5.929684 3.202731 3.719694 0.965166 1.552347 3.431403 0.000000 4.181509 4.914049 4.725508 0.980457 4.146561 3.766360 5.707552 5.118610 3.512494 6.380543 0.000000 4.763553 5.581372 5.157614 1.541168 3.964952 3.488095 5.877149 5.179394 3.486925 6.569880 0.965328 0.000000 2.739350 3.382741 3.183192 1.807664 4.008390 3.425203 4.253408 4.056442 3.722733 5.120075 2.774895 3.177821 0.000000 3.251910 3.688425 3.739350 2.482972 4.916649 4.298131 4.862891 4.803528 4.671192 5.741951 3.453664 3.886844 0.964805 0.000000 1.767073 2.408684 2.287377 2.306952 3.779549 3.406089 3.588921 3.520784 3.419233 4.390016 3.162944 3.683418 0.984552 1.563249 0.000000 4.342899 5.236771 4.183154 3.088563 2.802726 1.825545 4.116362 3.509753 3.149983 4.985699 3.607488 3.217548 2.771244 3.412406 3.232792 0.000000 3.656278 4.502736 3.656266 2.427985 3.073523 2.199482 3.969811 3.506148 3.181763 4.884143 3.145137 3.000152 1.799014 2.443893 2.332958 0.981058 0.000000 4.699541 5.533539 4.403552 3.919765 3.255741 2.329103 4.089833 3.616689 3.779850 4.978743 4.523736 4.165333 3.240051 3.713586 3.649952 0.965047 1.544909 0.000000 2.829108 3.557857 3.138545 2.963358 2.819599 3.160799 4.004914 3.445631 1.846196 4.334307 2.828184 3.246108 3.625587 4.507646 3.199868 4.255274 3.916864 5.020552 0.000000 3.173504 3.934943 3.613214 2.128431 3.115456 3.179123 4.558150 3.960197 2.215630 5.033797 1.859957 2.330962 3.180982 4.052285 3.001701 3.901002 3.513849 4.759399 0.979114 0.000000 1.871872 2.582318 2.290104 2.963145 2.985370 3.257184 3.456960 3.105323 2.133247 3.833549 3.122530 3.669195 3.151819 3.962426 2.518456 4.220075 3.724701 4.877542 0.976686 1.540963 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:-.991,-1.6446,.9341;-1.3278,-2.399,1.4326;-1.7537,-1.0358,.7905;2.2933,-.3498,.2753;-.9572,1.142,-1.4818;-.364,1.6073,-.8542;-2.8442,.2724,.3146;-2.2466,.6367,-.3823;-.526,.2715,-1.6198;-3.6135,-.0649,-.1608;2.7373,-.5126,-.5835;2.8946,.3667,-.9495;1.1671,-.1271,1.6716;1.4202,-.2316,2.5967;.3881,-.7111,1.525;.7307,2.31,.4266;.8759,1.499,.9592;.2179,2.8963,.9963;.2512,-1.403,-1.5961;1.1599,-1.1395,-1.3439;-.1691,-1.6423,-.7476; 1.3400114 0.9760888 0.8948116 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= 2.98D-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 -535.361506806297 -535.361506806 1 5.335109702141e+02 -2.050389684953e+03 5.891816095873e+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 7.7922 159.11 0.0277 0.000 35 36 0.69045 -535.075150131 2 Singlet-A 7.8647 157.65 0.0516 0.000 34 36 0.68309 3 Singlet-A 7.9985 155.01 0.0068 0.000 32 36 -0.11043 33 36 0.65424 33 37 -0.11714 4 Singlet-A 8.0419 154.17 0.0681 0.000 30 36 -0.13129 31 36 0.27565 32 36 0.59526 33 36 0.11281 5 Singlet-A 8.0729 153.58 0.0945 0.000 31 36 0.60675 31 37 0.14047 32 36 -0.27570 6 Singlet-A 8.1472 152.18 0.0822 0.000 30 36 0.66154 32 36 0.11321 33 36 0.11025 7 Singlet-A 8.2875 149.60 0.1398 0.000 29 36 0.66903 30 37 0.11839 8 Singlet-A 8.8670 139.83 0.0036 0.000 35 37 0.67161 9 Singlet-A 8.9535 138.48 0.0171 0.000 31 37 0.14664 33 37 0.15628 34 37 0.62181 35 39 -0.11231 10 Singlet-A 9.0531 136.95 0.0257 0.000 31 36 -0.15908 31 37 0.47389 31 38 0.10462 31 40 0.11376 32 37 -0.12664 33 37 0.27473 34 37 -0.25549 35 37 0.11030 11 Singlet-A 9.0732 136.65 0.0146 0.000 31 37 -0.23440 32 37 0.23729 33 36 0.15340 33 37 0.49486 33 39 -0.19423 34 37 -0.10698 35 37 -0.10159 12 Singlet-A 9.1077 136.13 0.0291 0.000 31 37 0.22060 32 37 0.14128 32 38 -0.16736 32 39 0.11037 34 38 -0.32008 35 38 0.47818 13 Singlet-A 9.2047 134.70 0.0270 0.000 29 37 0.17933 30 37 0.37321 30 38 -0.11563 32 37 0.13866 32 38 -0.17395 32 39 0.10000 33 38 0.14194 35 38 -0.21162 35 39 -0.32875 14 Singlet-A 9.2184 134.50 0.0061 0.000 28 36 0.12119 30 37 -0.14013 31 37 0.14032 32 37 0.36769 32 38 -0.16194 34 39 0.13147 35 38 -0.32457 35 39 0.31040 15 Singlet-A 9.2293 134.34 0.0479 0.000 29 37 0.16210 30 37 0.38087 32 37 -0.11127 33 37 0.10454 34 38 -0.10758 34 39 0.17610 35 38 0.10585 35 39 0.40993 16 Singlet-A 9.2815 133.58 0.0055 0.000 30 37 0.12247 31 37 0.12747 32 37 0.38943 32 38 0.19956 32 39 -0.14937 33 37 -0.16888 34 38 0.22880 34 39 -0.28085 35 38 0.16656 35 39 0.11504 17 Singlet-A 9.3109 133.16 0.0125 0.000 28 36 -0.10507 32 38 -0.26415 33 38 0.14427 34 38 0.52421 34 39 0.19453 35 38 0.19568 18 Singlet-A 9.3736 132.27 0.0241 0.000 28 36 0.19436 29 37 0.15861 30 37 -0.11079 31 38 0.12107 32 37 0.13497 32 38 0.25678 34 39 0.48078 35 39 -0.19915 19 Singlet-A 9.3890 132.05 0.0607 0.000 28 36 -0.35148 29 37 0.36387 30 37 -0.26016 30 38 -0.13064 31 38 0.25461 34 38 -0.11957 20 Singlet-A 9.4321 131.45 0.0541 0.000 28 36 0.35597 29 37 0.38253 29 38 -0.14459 30 37 -0.18704 30 38 0.21841 30 39 0.14481 32 37 -0.11436 32 38 -0.12190 33 39 0.11655 34 39 -0.15260 PT1790.900S Mon Apr 24 16:26:12 2023 -19.13227 -19.13101 -19.12380 -19.12333 -19.12318 -19.11301 -19.11160 -1.02980 -1.01913 -1.01349 -1.01169 -1.00533 -0.99956 -0.98923 -0.54906 -0.54178 -0.53329 -0.52923 -0.52644 -0.52167 -0.51815 -0.43416 -0.42250 -0.40882 -0.40434 -0.39214 -0.39031 -0.37339 -0.33345 -0.32864 -0.32366 -0.32339 -0.32187 -0.31511 -0.31166 0.00685 0.04362 0.05468 0.05894 0.08256 0.08953 0.10826 0.11313 0.11704 0.13738 0.14661 0.15026 0.15250 0.15633 0.16608 0.17119 0.17850 0.18867 0.19973 0.20204 0.21519 0.22484 0.22838 0.23709 0.23847 0.25242 0.25595 0.26134 0.27084 0.27300 0.27680 0.27909 0.28531 0.29498 0.30380 0.35009 0.37562 0.38728 0.42054 0.42875 0.46784 0.47703 0.50570 0.52258 0.53242 0.53932 0.55364 0.55733 0.57352 0.57693 0.58495 0.61930 0.62203 0.63302 0.66564 0.67282 0.90321 0.92586 0.95884 0.96267 0.97780 0.99182 1.01725 1.02437 1.02954 1.04561 1.05314 1.05806 1.06304 1.07162 1.07396 1.07636 1.09131 1.09539 1.10689 1.11123 1.12209 1.23353 1.24096 1.26383 1.27010 1.27996 1.28971 1.30048 1.32086 1.33567 1.35278 1.38403 1.39289 1.39810 1.41741 1.42271 1.43660 1.45349 1.48155 1.50663 1.53912 1.55867 1.57448 1.59440 1.59882 1.60898 1.63493 1.67244 1.69099 1.69694 1.72014 1.74484 1.76795 1.78697 1.80197 1.83514 2.02725 2.03111 2.03579 2.04705 2.05971 2.20355 2.23614 2.28203 2.29971 2.32285 2.35611 2.37178 2.41739 2.43801 2.53674 2.55926 2.59221 2.59326 2.60399 2.68673 2.69072 2.70839 2.72768 2.74332 2.76018 2.77336 2.79069 2.84106 3.06384 3.07812 3.08920 3.09818 3.10558 3.12019 3.12299 3.13784 3.14451 3.14574 3.16145 3.17871 3.19783 3.20974 3.29483 3.30014 3.32105 3.32517 3.33913 3.34986 3.37274 3.69392 3.70004 3.70369 3.71643 3.72926 3.73899 3.77924 3.89121 3.90712 3.91590 3.92357 3.93583 3.93702 3.94519 4.99514 5.00996 5.01438 5.01550 5.01994 5.04621 5.05581 5.34391 5.36742 5.39285 5.41616 5.46813 5.47934 5.48936 5.63308 5.65424 5.66137 5.66912 5.69544 5.73823 5.75343 49.86835 49.88720 49.89056 49.91788 49.92551 49.93418 49.97285 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 -0.751391 0.354654 0.409648 0.389437 -0.796749 0.412205 -0.747797 0.415822 0.381967 0.322716 -0.703083 0.308643 -0.744131 0.353574 0.405234 -0.722311 0.397871 0.315501 -0.761163 0.396765 0.362588 -0.00000 -1.9280 -1.0575 7.7203 8.0274 -46.8815 -47.6702 -46.7402 10.8370 2.9934 -4.5368 0.2158 -0.5729 0.3571 10.8370 2.9934 -4.5368 -50.1259 -3.6741 56.2068 -18.9768 -6.8540 -3.6019 18.0753 -1.6685 38.4294 -3.3749 -788.5924 -464.7521 -388.7839 110.7268 49.4643 12.0586 -9.6591 20.5929 -23.2947 -247.3694 -194.2781 -158.0242 -29.6084 -20.2109 25.7432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615068 RMSD=1.578e-09 PG=C01 [X(H14O7)] 0 -0.9483050074 0.9203071677 -1.6797567108 0 -1.2628756548 1.3072975327 -2.5057114459 0 -1.7226234117 0.47438543 -1.2620194517 0 2.301380901 0.153051048 -0.3576549823 0 -1.0091297862 -0.210799293 1.8302420147 0 -0.4085289968 -0.9342534669 1.5506426401 0 -2.8422530624 -0.3972933304 -0.2066622027 0 -2.2658342178 -0.34792864 0.5938823863 0 -0.5687778029 0.6049958145 1.5088236689 0 -3.6172212341 0.1378974591 0.0043847502 0 2.7280350471 0.7372038607 0.3041820039 0 2.8644342135 0.1748017619 1.0768126446 0 1.2041110439 -0.7606245389 -1.4661872837 0 1.4796994924 -1.1508008244 -2.3044364517 0 0.4304295109 -0.1848631846 -1.6643235054 0 0.7048779228 -2.1994474332 0.8490547343 0 0.873667367 -1.7820105299 -0.0225705546 0 0.1968872053 -2.9959588562 0.6519982887 0 0.2325354824 2.0244561068 0.6419504439 0 1.1428295948 1.6680394469 0.5872197412 0 -0.1649350433 1.7895751526 -0.2187258641 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:-.9483,.9203,-1.6798;-1.2629,1.3073,-2.5057;-1.7226,.4744,-1.262;2.3014,.1531,-.3577;-1.0091,-.2108,1.8302;-.4085,-.9343,1.5506;-2.8423,-.3973,-.2067;-2.2658,-.3479,.5939;-.5688,.605,1.5088;-3.6172,.1379,.0044;2.728,.7372,.3042;2.8644,.1748,1.0768;1.2041,-.7606,-1.4662;1.4797,-1.1508,-2.3044;.4304,-.1849,-1.6643;.7049,-2.1994,.8491;.8737,-1.782,-.0226;.1969,-2.996,.652;.2325,2.0245,.642;1.1428,1.668,.5872;-.1649,1.7896,-.2187; 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/ CONF64 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 35 392.3457815195 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) -0.0186166014 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964841 0.000000 0.986367 1.565848 0.000000 3.591252 4.318606 4.136876 0.000000 3.688251 4.601032 3.246634 3.984816 0.000000 3.763806 4.712586 3.409131 3.488186 0.980960 0.000000 2.737356 3.268897 1.768382 5.175195 2.746652 3.049501 0.000000 2.917831 3.654201 2.101345 4.692106 1.768246 2.169965 0.987708 0.000000 3.226532 4.134186 3.004329 3.453376 0.981194 1.548133 3.019299 2.150624 0.000000 3.251401 3.634697 2.303585 5.929684 3.202731 3.719694 0.965166 1.552347 3.431403 0.000000 4.181509 4.914049 4.725508 0.980457 4.146561 3.766360 5.707552 5.118610 3.512494 6.380543 0.000000 4.763553 5.581372 5.157614 1.541168 3.964952 3.488095 5.877149 5.179394 3.486925 6.569880 0.965328 0.000000 2.739350 3.382741 3.183192 1.807664 4.008390 3.425203 4.253408 4.056442 3.722733 5.120075 2.774895 3.177821 0.000000 3.251910 3.688425 3.739350 2.482972 4.916649 4.298131 4.862891 4.803528 4.671192 5.741951 3.453664 3.886844 0.964805 0.000000 1.767073 2.408684 2.287377 2.306952 3.779549 3.406089 3.588921 3.520784 3.419233 4.390016 3.162944 3.683418 0.984552 1.563249 0.000000 4.342899 5.236771 4.183154 3.088563 2.802726 1.825545 4.116362 3.509753 3.149983 4.985699 3.607488 3.217548 2.771244 3.412406 3.232792 0.000000 3.656278 4.502736 3.656266 2.427985 3.073523 2.199482 3.969811 3.506148 3.181763 4.884143 3.145137 3.000152 1.799014 2.443893 2.332958 0.981058 0.000000 4.699541 5.533539 4.403552 3.919765 3.255741 2.329103 4.089833 3.616689 3.779850 4.978743 4.523736 4.165333 3.240051 3.713586 3.649952 0.965047 1.544909 0.000000 2.829108 3.557857 3.138545 2.963358 2.819599 3.160799 4.004914 3.445631 1.846196 4.334307 2.828184 3.246108 3.625587 4.507646 3.199868 4.255274 3.916864 5.020552 0.000000 3.173504 3.934943 3.613214 2.128431 3.115456 3.179123 4.558150 3.960197 2.215630 5.033797 1.859957 2.330962 3.180982 4.052285 3.001701 3.901002 3.513849 4.759399 0.979114 0.000000 1.871872 2.582318 2.290104 2.963145 2.985370 3.257184 3.456960 3.105323 2.133247 3.833549 3.122530 3.669195 3.151819 3.962426 2.518456 4.220075 3.724701 4.877542 0.976686 1.540963 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:-.991,-1.6446,.9341;-1.3278,-2.399,1.4326;-1.7537,-1.0358,.7905;2.2933,-.3498,.2753;-.9572,1.142,-1.4818;-.364,1.6073,-.8542;-2.8442,.2724,.3146;-2.2466,.6367,-.3823;-.526,.2715,-1.6198;-3.6135,-.0649,-.1608;2.7373,-.5126,-.5835;2.8946,.3667,-.9495;1.1671,-.1271,1.6716;1.4202,-.2316,2.5967;.3881,-.7111,1.525;.7307,2.31,.4266;.8759,1.499,.9592;.2179,2.8963,.9963;.2512,-1.403,-1.5961;1.1599,-1.1395,-1.3439;-.1691,-1.6423,-.7476; 1.3400114 0.9760888 0.8948116 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= 1.79D-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 -535.366997947299 -535.380504884012 -0.013506936713 -535.380567103412 -0.000062219400 -535.380578972969 -0.000011869558 -535.380585541502 -0.000006568533 -535.380585589144 -0.000000047642 -535.380585600213 -0.000000011069 -535.380585600454 -0.000000000241 -535.380585600 8 5.334625889078e+02 -2.050536067719e+03 5.893572948649e+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. PT486.800S Mon Apr 24 16:27:14 2023 -19.13206 -19.13071 -19.12358 -19.12317 -19.12290 -19.11286 -19.11130 -1.02893 -1.01817 -1.01239 -1.01057 -1.00425 -0.99842 -0.98800 -0.54809 -0.54074 -0.53225 -0.52804 -0.52522 -0.52049 -0.51695 -0.43410 -0.42255 -0.40901 -0.40455 -0.39229 -0.39057 -0.37356 -0.33373 -0.32891 -0.32382 -0.32363 -0.32214 -0.31529 -0.31187 0.00573 0.04205 0.05302 0.05723 0.08084 0.08812 0.10661 0.11248 0.11634 0.13654 0.14552 0.14886 0.15138 0.15443 0.16391 0.16906 0.17645 0.18605 0.19750 0.19923 0.21185 0.22167 0.22531 0.23071 0.23407 0.24703 0.25097 0.25915 0.26791 0.27033 0.27334 0.27538 0.28292 0.28973 0.29606 0.33939 0.35942 0.36665 0.39357 0.41571 0.45214 0.45961 0.48271 0.49585 0.50306 0.51166 0.51883 0.52083 0.53634 0.53996 0.54667 0.56523 0.57023 0.57783 0.59702 0.60755 0.62640 0.63628 0.64123 0.64755 0.67220 0.68805 0.70670 0.71366 0.72504 0.73610 0.73960 0.76075 0.77400 0.79003 0.80014 0.83274 0.83913 0.84782 0.85062 0.85391 0.87637 0.88688 0.90004 0.90359 0.91294 0.92626 0.92851 0.93728 0.94916 0.96064 0.96666 0.97058 0.98200 0.98520 1.00857 1.01537 1.02496 1.03027 1.05097 1.05366 1.05881 1.07008 1.07665 1.08639 1.09169 1.10570 1.11120 1.12172 1.14437 1.15059 1.15733 1.16876 1.17535 1.19760 1.20700 1.22755 1.24869 1.25930 1.26748 1.28881 1.29705 1.30066 1.31249 1.33594 1.35407 1.36479 1.37298 1.38666 1.39543 1.42133 1.42743 1.45428 1.47318 1.49971 1.51475 1.53002 1.54042 1.55531 1.57041 1.57826 1.59351 1.61781 1.62415 1.65599 1.66823 1.69821 1.73875 1.75152 1.78335 1.83012 1.85087 1.86455 1.92969 1.97114 2.02715 2.05635 2.07037 2.11967 2.19588 2.20920 2.21984 2.25552 2.29273 2.33701 2.34662 2.69271 2.70790 2.71892 2.73852 2.73981 2.76332 2.77709 2.78497 2.81280 2.83346 2.88888 2.89525 2.94813 2.99980 3.09261 3.11253 3.13657 3.14921 3.15749 3.17892 3.21005 3.22417 3.25290 3.25849 3.28674 3.29105 3.31259 3.34055 3.35157 3.35420 3.37971 3.38492 3.39432 3.40069 3.40887 3.44235 3.44954 3.46558 3.47682 3.48248 3.50005 3.50410 3.51838 3.53837 3.55409 3.55759 3.55898 3.58325 3.63504 3.78308 3.81659 3.82863 3.84044 3.88521 3.93529 3.97146 4.00429 4.02237 4.04650 4.05380 4.07360 4.11252 4.12121 4.14404 4.15446 4.17965 4.19549 4.20265 4.22566 4.24416 4.30902 4.32162 4.33720 4.37655 4.39095 4.40779 4.43761 4.63394 4.64214 4.64672 4.65349 4.66480 4.75870 4.77170 4.80739 4.83371 4.85683 4.88535 4.89600 4.90229 4.91938 5.01355 5.02209 5.02423 5.03948 5.04134 5.14466 5.15190 5.16673 5.17940 5.18514 5.21320 5.22833 5.24342 5.25557 5.26314 5.27495 5.28885 5.29809 5.31467 5.32459 5.34529 5.34822 5.35359 5.36754 5.37880 5.39228 5.41003 5.43041 5.43769 5.44558 5.45766 5.46071 5.46430 5.51880 5.53523 5.56790 5.58590 5.59386 5.59812 5.60342 5.61237 5.62594 5.63585 5.67025 5.68444 5.71238 5.72469 5.75269 5.77738 5.78640 5.79385 5.82442 5.85309 5.87209 5.91758 5.92721 6.92656 6.95047 6.95571 6.97754 6.98110 6.99705 7.01064 7.01505 7.03267 7.04729 7.07734 7.09065 7.09811 7.15826 14.35778 14.36151 14.37035 14.37313 14.37742 14.38173 14.38742 14.38844 14.39103 14.40296 14.40527 14.41469 14.43658 14.44485 14.45289 14.46115 14.46585 14.47286 14.48484 14.49154 14.51282 14.66747 14.67925 14.68481 14.68584 14.68852 14.70323 14.70997 15.05895 15.06173 15.06674 15.07291 15.07912 15.08039 15.09093 50.00289 50.01128 50.01966 50.02790 50.05795 50.06864 50.08704 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 -0.726517 0.307052 0.451137 0.440666 -0.861499 0.443723 -0.804933 0.497653 0.416683 0.293841 -0.742319 0.288527 -0.735829 0.308093 0.443870 -0.766199 0.461140 0.290594 -0.806056 0.420956 0.379417 -0.00000 -1.8544 -1.0525 7.4551 7.7541 -46.3502 -47.1060 -46.1187 10.4191 2.7723 -4.4645 0.1748 -0.5811 0.4063 10.4191 2.7723 -4.4645 -48.5442 -3.1734 54.0364 -18.3593 -7.0576 -3.5741 17.4601 -2.0313 37.0082 -3.2305 -782.5147 -460.8055 -384.1742 105.8977 45.4827 12.2557 -10.3510 21.1441 -22.1865 -244.9973 -192.1379 -156.0723 -28.5931 -20.4207 24.2875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805856 RMSD=8.207e-09 Dipole=-0.6567599,-1.1655967,-2.7416683 Quadrupole=0.0049086,-3.1707676,3.165859,-7.6592036,2.1696177,-1.4178362 PG=C01 [X(H14O7)] 0 -0.9483050074 0.9203071677 -1.6797567108 0 -1.2628756548 1.3072975327 -2.5057114459 0 -1.7226234117 0.47438543 -1.2620194517 0 2.301380901 0.153051048 -0.3576549823 0 -1.0091297862 -0.210799293 1.8302420147 0 -0.4085289968 -0.9342534669 1.5506426401 0 -2.8422530624 -0.3972933304 -0.2066622027 0 -2.2658342178 -0.34792864 0.5938823863 0 -0.5687778029 0.6049958145 1.5088236689 0 -3.6172212341 0.1378974591 0.0043847502 0 2.7280350471 0.7372038607 0.3041820039 0 2.8644342135 0.1748017619 1.0768126446 0 1.2041110439 -0.7606245389 -1.4661872837 0 1.4796994924 -1.1508008244 -2.3044364517 0 0.4304295109 -0.1848631846 -1.6643235054 0 0.7048779228 -2.1994474332 0.8490547343 0 0.873667367 -1.7820105299 -0.0225705546 0 0.1968872053 -2.9959588562 0.6519982887 0 0.2325354824 2.0244561068 0.6419504439 0 1.1428295948 1.6680394469 0.5872197412 0 -0.1649350433 1.7895751526 -0.2187258641