Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF25 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:.1387,1.1186,-1.7789;.2289,1.6852,-2.5507;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1148;1.9792,-2.2478,.8152;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071431/Gau-27718.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071431/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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/ CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9618 0.9839 1.851 1.9417 1.7491 0.9751 0.9791 0.9621 1.7885 0.962 0.9905 1.7886 1.7011 0.9793 1.7402 1.8079 0.982 0.9721 1.7835 0.9858 0.9621 0.9623 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 3 3 6 6 6 6 8 8 10 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 6 9 9 8 10 21 10 21 21 12 17 17 14 15 15 13 17 18 18 20 21 21 106.0056 123.3962 129.6688 104.9721 97.697 90.725 95.7891 104.7186 104.6079 120.4697 100.9276 89.2928 106.6742 124.8997 111.7678 104.0299 99.8173 98.8349 100.8223 96.6726 103.26 159.3039 93.993 103.1924 104.343 101.3849 98.3902 103.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 13 11 7 1 1 5 7 11 13 11 7 3 4 6 10 12 14 17 21 3 4 6 10 12 14 17 21 5 11 7 13 19 16 16 19 5 11 7 13 19 16 16 19 10 7 1 3 3 4 7 1 10 7 1 3 3 4 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.5178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.154 167.5548 171.1434 175.6437 170.5818 173.3883 170.7362 178.6529 176.1728 176.3582 177.3873 175.9226 177.7102 176.5595 176.2123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 4 4 15 15 2 2 3 3 15 15 2 3 4 3 3 3 9 9 9 6 6 8 8 21 21 6 6 8 8 10 10 4 4 12 12 4 4 17 17 10 10 15 15 10 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 19 19 19 19 16 16 16 16 15 15 6 9 6 9 6 9 12 17 12 17 12 17 13 13 13 8 10 21 8 10 21 14 15 14 15 14 15 12 20 12 20 12 20 14 18 14 18 20 21 20 21 17 18 17 18 1 1 162.4062 56.5153 -63.6521 -169.543 27.593 -78.2978 138.5063 -121.5687 15.9799 115.905 -81.3517 18.5733 174.3457 -67.3894 37.8248 -145.312 -28.7692 82.8615 -40.508 76.0348 -172.3345 122.6595 18.47 -110.8114 144.999 31.3242 -72.8654 -79.7339 22.6408 153.7942 -103.831 20.5338 122.9086 -26.7394 -130.2013 78.6579 -24.804 -58.2774 47.4429 -159.7459 -54.0256 -65.5479 39.3755 32.4116 137.335 40.5706 -62.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.1252147851 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= 2.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00130 0.00231 0.00262 0.00407 0.00471 0.00537 0.00611 0.00795 0.01095 0.01150 0.01507 0.01749 0.01879 0.02845 0.03209 0.03662 0.03808 0.04160 0.04263 0.04592 0.04761 0.04889 0.05126 0.05251 0.05547 0.05651 0.05931 0.05989 0.06349 0.06542 0.06740 0.06940 0.07075 0.07245 0.07395 0.07640 0.08117 0.08200 0.09094 0.10431 0.10642 0.11625 0.45673 0.45857 0.47355 0.47978 0.48951 0.49842 0.50277 0.50591 0.53286 0.55005 0.55036 0.55061 0.55105 0.66534 -9.25141387e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.82308 1.86084 3.50380 3.50731 3.37454 1.84812 1.85447 1.82392 3.41427 1.82310 1.86933 3.38613 3.30662 1.85461 3.35997 3.43627 1.85257 1.84808 3.47948 1.86408 1.82365 1.82400 1.85439 1.85925 2.16895 2.25143 1.83798 1.78638 1.49586 1.68614 1.92588 1.83485 2.16008 1.79369 1.49602 1.86434 2.17403 1.92881 1.81747 1.76609 1.75680 1.80867 1.67465 1.81274 2.88341 1.58220 1.92067 1.83295 1.88327 1.72994 1.82845 2.92317 2.97910 2.92233 2.96044 3.09430 2.95022 3.03092 3.00685 3.06468 3.11596 3.05129 3.07639 3.04827 3.13587 3.02825 3.16891 2.75037 0.87588 -1.16722 -3.04171 0.34394 -1.53055 2.48319 -2.01355 0.32407 2.11051 -1.44121 0.34524 -3.09685 -0.94127 0.88695 -2.49764 -0.39524 1.52111 -0.55447 1.54793 -2.81890 2.14290 0.31364 -1.84109 2.61283 0.61443 -1.21484 -1.37561 0.54166 2.65752 -1.70840 0.39857 2.31584 -0.50351 -2.41384 1.34845 -0.56189 -1.17120 0.72077 -2.97446 -1.08248 -1.12707 0.70431 0.57747 2.40885 0.52532 -1.31861 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00005 0.00007 0.00003 0.00002 0.00001 -0.00024 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00021 0.00007 0.00005 0.00000 -0.00034 0.00006 0.00002 0.00002 0.00003 0.00006 0.00001 -0.00025 0.00018 0.00013 -0.00006 0.00021 0.00004 0.00005 0.00021 0.00001 0.00025 -0.00000 -0.00029 -0.00012 -0.00005 0.00008 0.00020 0.00028 -0.00010 -0.00012 0.00019 -0.00036 0.00016 -0.00003 0.00036 0.00012 -0.00008 -0.00019 -0.00032 -0.00022 0.00006 -0.00013 -0.00013 0.00048 -0.00015 0.00019 -0.00033 -0.00021 -0.00005 0.00002 0.00016 0.00032 -0.00022 -0.00043 -0.00055 -0.00011 -0.00024 -0.00015 -0.00028 0.00033 0.00048 -0.00008 0.00007 -0.00015 0.00000 0.00098 0.00102 0.00118 -0.00041 -0.00022 -0.00031 -0.00031 -0.00011 -0.00021 0.00029 0.00040 0.00060 0.00071 0.00002 0.00014 -0.00027 0.00010 -0.00057 -0.00020 -0.00020 0.00017 -0.00034 -0.00051 -0.00029 -0.00045 0.00062 0.00065 0.00050 0.00053 0.00020 0.00002 0.00010 -0.00009 -0.00097 -0.00121 0.00001 0.00002 -0.00002 0.00026 -0.00008 0.00002 0.00001 0.00001 -0.00010 0.00001 0.00003 0.00002 -0.00009 0.00001 -0.00021 0.00002 0.00004 0.00000 -0.00022 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00015 0.00021 -0.00002 0.00005 0.00000 -0.00009 0.00003 0.00006 -0.00000 0.00021 0.00001 -0.00020 -0.00004 -0.00000 0.00003 0.00016 0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00003 0.00001 0.00013 0.00006 0.00002 -0.00005 -0.00004 -0.00001 0.00003 -0.00013 -0.00008 0.00011 -0.00005 -0.00015 -0.00023 -0.00026 0.00017 -0.00002 0.00005 0.00019 0.00011 -0.00019 -0.00021 -0.00010 -0.00012 -0.00004 -0.00006 0.00015 0.00030 -0.00014 0.00001 -0.00009 0.00006 0.00007 -0.00005 0.00018 -0.00011 0.00002 -0.00000 -0.00018 -0.00005 -0.00008 0.00016 0.00023 0.00020 0.00027 -0.00006 0.00000 -0.00005 0.00011 -0.00025 -0.00009 0.00002 0.00018 -0.00011 -0.00011 -0.00006 -0.00006 0.00009 0.00015 0.00004 0.00010 0.00016 0.00014 0.00010 0.00008 -0.00026 -0.00030 0.00002 0.00002 -0.00004 0.00031 -0.00001 0.00005 0.00003 0.00002 -0.00034 0.00002 0.00005 -0.00001 -0.00008 0.00002 -0.00042 0.00009 0.00009 0.00000 -0.00056 0.00010 0.00003 0.00003 0.00005 0.00008 -0.00003 -0.00040 0.00039 0.00010 -0.00001 0.00022 -0.00005 0.00008 0.00027 0.00001 0.00045 0.00001 -0.00049 -0.00015 -0.00006 0.00010 0.00037 0.00034 -0.00014 -0.00018 0.00013 -0.00040 0.00013 -0.00002 0.00049 0.00018 -0.00006 -0.00024 -0.00036 -0.00023 0.00009 -0.00026 -0.00021 0.00059 -0.00020 0.00004 -0.00057 -0.00047 0.00012 0.00000 0.00021 0.00051 -0.00011 -0.00062 -0.00076 -0.00021 -0.00035 -0.00019 -0.00034 0.00048 0.00079 -0.00022 0.00009 -0.00024 0.00006 0.00106 0.00097 0.00136 -0.00052 -0.00020 -0.00032 -0.00049 -0.00017 -0.00029 0.00045 0.00063 0.00080 0.00098 -0.00004 0.00014 -0.00032 0.00021 -0.00082 -0.00029 -0.00018 0.00035 -0.00045 -0.00062 -0.00035 -0.00051 0.00071 0.00080 0.00054 0.00063 0.00036 0.00016 0.00019 -0.00000 -0.00124 -0.00151 1.82309 1.86086 3.50376 3.50763 3.37453 1.84817 1.85450 1.82394 3.41393 1.82312 1.86938 3.38612 3.30654 1.85463 3.35955 3.43636 1.85266 1.84808 3.47892 1.86419 1.82368 1.82403 1.85444 1.85933 2.16892 2.25102 1.83837 1.78648 1.49585 1.68636 1.92583 1.83493 2.16035 1.79370 1.49647 1.86435 2.17354 1.92866 1.81742 1.76620 1.75717 1.80901 1.67450 1.81256 2.88354 1.58180 1.92079 1.83293 1.88376 1.73012 1.82840 2.92293 2.97874 2.92209 2.96054 3.09403 2.95001 3.03151 3.00664 3.06472 3.11539 3.05082 3.07650 3.04827 3.13607 3.02876 3.16880 2.74976 0.87512 -1.16743 -3.04207 0.34374 -1.53090 2.48367 -2.01276 0.32385 2.11060 -1.44145 0.34530 -3.09579 -0.94030 0.88831 -2.49816 -0.39544 1.52080 -0.55496 1.54776 -2.81919 2.14335 0.31427 -1.84029 2.61381 0.61439 -1.21470 -1.37592 0.54187 2.65670 -1.70869 0.39839 2.31619 -0.50396 -2.41446 1.34810 -0.56240 -1.17049 0.72157 -2.97392 -1.08186 -1.12672 0.70447 0.57766 2.40885 0.52408 -1.32012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001196 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.091046e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9647 0.9847 1.8541 1.856 1.7857 0.978 0.9813 0.9652 1.8068 0.9647 0.9892 1.7919 1.7498 0.9814 1.778 1.8184 0.9803 0.978 1.8413 0.9864 0.965 0.9652 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 3 3 6 6 6 6 8 8 10 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 6 9 9 8 10 21 10 21 21 12 17 17 14 15 15 13 17 18 18 20 21 21 106.5272 124.2715 128.9972 105.3087 102.352 85.7065 96.6089 110.3447 105.1289 123.7633 102.7709 85.7155 106.8188 124.5626 110.5128 104.1336 101.1897 100.6574 103.6294 95.9501 103.8624 165.2071 90.6535 110.0461 105.0204 107.9035 99.1185 104.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 7 11 13 11 7 1 1 5 7 11 13 11 3 4 6 10 12 14 17 21 3 4 6 10 12 14 17 5 11 7 13 19 16 16 19 5 11 7 13 19 16 16 10 7 1 3 3 4 7 1 10 7 1 3 3 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.4853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6896 167.4369 169.6209 177.2902 169.0353 173.6588 172.2796 175.5931 178.5313 174.8259 176.2639 174.653 179.6719 173.5059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 4 4 15 15 2 2 3 3 15 15 2 3 4 3 3 3 9 9 9 6 6 8 8 21 21 6 6 8 8 10 10 4 4 12 12 4 4 17 17 10 10 15 15 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 19 19 19 19 16 16 16 16 15 6 9 6 9 6 9 12 17 12 17 12 17 13 13 13 8 10 21 8 10 21 14 15 14 15 14 15 12 20 12 20 12 20 14 18 14 18 20 21 20 21 17 18 17 18 1 157.5848 50.1845 -66.877 -174.2774 19.7061 -87.6943 142.2763 -115.3681 18.5679 120.9234 -82.575 19.7805 -177.4366 -53.931 50.8186 -143.104 -22.6457 87.1534 -31.7686 88.6897 -161.5112 122.7793 17.9701 -105.4868 149.7041 35.2042 -69.6049 -78.8164 31.0351 152.2647 -97.8839 22.8362 132.6877 -28.8487 -138.303 77.2606 -32.1936 -67.105 41.2971 -170.4239 -62.0218 -64.5766 40.3541 33.0863 138.017 30.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189614165 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:.1387,1.1186,-1.7788;.2289,1.6852,-2.5508;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1149;1.9792,-2.2478,.8151;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; 0.000000 0.961779 0.000000 0.983879 1.553986 0.000000 1.851026 2.512198 2.309831 0.000000 2.724212 3.209371 1.749117 3.602992 0.000000 2.932284 3.629072 2.088900 3.552317 0.979089 0.000000 3.675369 4.572387 3.202268 3.754815 2.751542 1.788537 0.000000 4.547299 5.416704 4.049415 4.701059 3.393963 2.422690 0.962046 0.000000 3.125602 3.453046 2.200021 4.339223 0.962074 1.536011 3.197756 3.664235 0.000000 3.237476 4.137106 2.990259 3.435663 3.046907 2.202609 0.990451 1.566311 3.404568 0.000000 2.815345 3.479641 3.193756 0.975100 4.261259 4.086369 3.991919 4.902935 5.074881 3.752966 0.000000 3.134744 3.913127 3.225537 1.540429 3.891618 3.603421 3.407495 4.291833 4.774972 3.388311 0.979332 0.000000 2.871673 3.630226 3.115823 3.286613 3.935680 3.381269 2.683454 3.174837 4.160562 1.701115 3.731882 3.805936 0.000000 3.139419 3.932044 3.533069 3.007236 4.483196 3.911054 3.023634 3.572698 4.865070 2.117854 3.235394 3.386530 0.981952 0.000000 1.941679 2.660701 2.291259 2.699514 3.408778 3.072281 2.908202 3.576916 3.644193 2.055010 3.351284 3.541323 0.972101 1.532026 0.000000 4.014348 4.767871 4.539420 3.010308 5.588988 5.050323 4.082811 4.684485 6.174575 3.427987 2.720775 3.014899 2.756378 1.783456 3.053349 0.000000 3.441863 4.195917 3.954952 2.134932 5.048219 4.612035 3.905311 4.652153 5.724729 3.377349 1.740242 2.123922 2.936694 2.097011 2.958300 0.985839 0.000000 4.631302 5.464564 5.004061 3.540713 5.800138 5.144170 3.919182 4.403622 6.421280 3.407031 3.106889 3.124983 3.128103 2.211211 3.591214 0.962068 1.538624 0.000000 4.187111 5.039080 3.865563 3.123891 3.696617 3.186240 2.756824 3.435213 4.594332 3.241216 2.783774 1.807851 4.377921 4.150247 4.327375 4.080852 3.453581 3.805968 0.000000 4.164954 4.922235 3.690770 3.302881 3.285582 2.974008 3.074633 3.767838 4.215001 3.664758 3.126042 2.209324 4.854207 4.760955 4.651550 4.846339 4.133417 4.678332 0.962277 0.000000 3.889186 4.799269 3.500635 3.177536 3.215016 2.513744 1.788577 2.468501 4.020206 2.343909 3.050217 2.177209 3.668667 3.579568 3.716545 3.872301 3.398981 3.595934 0.977780 1.528306 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:-.5224,-1.5025,-1.3771;-.7636,-2.1344,-2.0609;-1.3627,-1.0778,-1.0916;.6522,-.0992,-1.6553;-2.704,-.2335,-.3517;-2.2108,.0594,.4417;-.987,.5007,1.6691;-1.2356,.5956,2.5937;-3.2854,-.9304,-.0324;-.379,-.2795,1.617;1.2635,.6599,-1.6241;.7683,1.3433,-1.1273;.6095,-1.6169,1.2596;1.4544,-1.168,1.0387;.2257,-1.8113,.3878;2.8317,-.2204,.4176;2.3311,.1291,-.3565;2.879,.5231,1.0262;-.1952,2.4689,-.0913;-.9997,2.5635,-.6108;-.4424,1.8378,.6134; 1.3244969 1.0010739 0.9228643 -19.12844 -19.12586 -19.12574 -19.12355 -19.12030 -19.11645 -19.11230 -1.03035 -1.01873 -1.01713 -1.01378 -1.00698 -0.99799 -0.99239 -0.54724 -0.53729 -0.53098 -0.52949 -0.52829 -0.52294 -0.52156 -0.43450 -0.42700 -0.41028 -0.40219 -0.39954 -0.38878 -0.37480 -0.32995 -0.32824 -0.32388 -0.32215 -0.32075 -0.31787 -0.31331 0.00708 0.04640 0.05185 0.05950 0.08202 0.09804 0.10277 0.11265 0.11709 0.14062 0.14860 0.15241 0.15379 0.15797 0.16328 0.16972 0.18327 0.19681 0.20516 0.21033 0.21244 0.21624 0.22855 0.23284 0.24242 0.24640 0.26094 0.26291 0.27145 0.27399 0.28303 0.28465 0.29043 0.29282 0.30984 0.34175 0.36912 0.41450 0.43665 0.44511 0.46150 0.49983 0.50822 0.52247 0.53469 0.54226 0.55573 0.56604 0.56928 0.57926 0.59965 0.61388 0.62337 0.65460 0.66050 0.68325 0.90083 0.92569 0.95134 0.96172 0.97380 0.97939 1.01210 1.01851 1.04051 1.04411 1.04937 1.06318 1.06504 1.07037 1.07477 1.07989 1.09432 1.09667 1.10624 1.11132 1.12800 1.21232 1.24026 1.25056 1.25752 1.28255 1.30135 1.30420 1.33261 1.33671 1.34953 1.37083 1.39131 1.41688 1.42656 1.43660 1.44293 1.45272 1.49442 1.51396 1.53555 1.55269 1.57740 1.58923 1.61653 1.62383 1.65144 1.66264 1.68954 1.71249 1.72028 1.76466 1.77325 1.79218 1.81450 1.84018 2.02521 2.03652 2.04291 2.05835 2.06663 2.19692 2.24501 2.30305 2.32178 2.33465 2.35481 2.40864 2.43539 2.47153 2.52975 2.56669 2.62493 2.63760 2.64796 2.70123 2.70975 2.71462 2.73393 2.75015 2.77955 2.79155 2.83958 2.85017 3.06505 3.07163 3.08639 3.10247 3.10835 3.11303 3.13019 3.13487 3.14843 3.16044 3.16869 3.18502 3.19639 3.20555 3.29899 3.32203 3.32677 3.32704 3.34008 3.37068 3.37291 3.68588 3.69932 3.70902 3.72172 3.72525 3.75330 3.77092 3.90112 3.91084 3.92295 3.92514 3.93246 3.94930 3.95680 4.99416 5.00818 5.01843 5.01905 5.03430 5.04499 5.07158 5.36896 5.38786 5.40074 5.43235 5.45724 5.47978 5.50554 5.63973 5.66377 5.67946 5.68898 5.69241 5.71707 5.75840 49.88023 49.89305 49.90036 49.92821 49.93335 49.94100 49.98689 1-A. -6.9715 -1.2250 2.3603 7.4614 -50.9617 -51.9101 -43.3642 7.7306 1.7187 10.9557 -2.2164 -3.1648 5.3812 7.7306 1.7187 10.9557 -53.4518 -20.4625 24.5840 -25.5581 -2.4065 23.6006 -21.6290 -1.9094 -24.3554 6.3978 -880.9391 -596.1388 -371.0623 108.0741 -5.6538 3.1360 36.7413 2.5464 74.1464 -190.6991 -195.3477 -144.9586 27.0299 15.5961 3.4633 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; 0.000000 0.964731 0.000000 0.984712 1.562321 0.000000 1.854131 2.526467 2.317659 0.000000 2.753505 3.280117 1.785731 3.577712 0.000000 2.956564 3.678709 2.134301 3.546309 0.981342 0.000000 3.695544 4.598952 3.258500 3.768664 2.770432 1.806754 0.000000 4.573410 5.449103 4.119952 4.710618 3.453356 2.476395 0.964742 0.000000 3.253744 3.616141 2.306263 4.390609 0.965179 1.545642 3.249713 3.752110 0.000000 3.248297 4.146756 3.044971 3.417399 3.091706 2.243445 0.989206 1.568922 3.538229 0.000000 2.823468 3.495793 3.201608 0.977985 4.210246 4.066329 4.011198 4.914695 5.093662 3.741036 0.000000 3.137027 3.930651 3.230604 1.545436 3.814941 3.562941 3.420867 4.299676 4.748065 3.368369 0.981416 0.000000 2.812642 3.552081 3.126987 3.160323 4.005868 3.451173 2.727326 3.237752 4.388779 1.749787 3.621810 3.711903 0.000000 3.154253 3.918339 3.604410 2.943016 4.575434 4.008954 3.105996 3.649524 5.098433 2.198009 3.177253 3.347504 0.980338 0.000000 1.855991 2.574667 2.279534 2.523340 3.462665 3.122524 2.931782 3.627609 3.872305 2.091157 3.193461 3.396564 0.977959 1.541712 0.000000 4.123869 4.837753 4.694880 3.053011 5.739341 5.224838 4.274285 4.856583 6.444459 3.597831 2.756631 3.090060 2.809889 1.841264 3.091135 0.000000 3.549832 4.278857 4.090265 2.189223 5.148520 4.733363 4.036720 4.760740 5.929353 3.482760 1.778020 2.184021 2.927086 2.098745 2.934825 0.986431 0.000000 4.820405 5.610894 5.261774 3.646632 6.067967 5.447815 4.258579 4.723299 6.798731 3.712316 3.188437 3.274442 3.290034 2.353653 3.723793 0.965033 1.548466 0.000000 4.219990 5.096775 3.914705 3.152854 3.639617 3.156107 2.767193 3.438302 4.538760 3.218219 2.796396 1.818398 4.328301 4.140675 4.240263 4.175630 3.511886 4.004020 0.000000 4.366715 5.161034 3.901983 3.478706 3.349142 3.056236 3.161482 3.827860 4.243009 3.746770 3.244438 2.305936 4.936444 4.871778 4.714624 5.022946 4.284858 4.928003 0.965220 0.000000 3.901410 4.826988 3.524528 3.200093 3.126934 2.447733 1.791862 2.470401 3.944180 2.330566 3.076851 2.198885 3.659604 3.626643 3.662692 4.051461 3.525686 3.912851 0.981302 1.541853 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:-.4843,-1.7182,-1.1486;-.6576,-2.4727,-1.7243;-1.3575,-1.3053,-.9574;.6387,-.3087,-1.5843;-2.7205,-.3223,-.3534;-2.2578,.0423,.4314;-1.0575,.6288,1.6478;-1.2784,.8301,2.5651;-3.4126,-.8921,.0043;-.3912,-.1022,1.6676;1.1958,.4908,-1.6678;.6586,1.2012,-1.2555;.7238,-1.4182,1.3736;1.5588,-.9642,1.1332;.3441,-1.6822,.5119;2.9659,-.0504,.3749;2.4006,.2068,-.3915;3.1244,.7711,.8557;-.3263,2.4189,-.3316;-1.1342,2.5882,-.832;-.6105,1.8527,.4178; 1.3420211 0.9695184 0.8927696 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= 2.45D-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 -2.74278883e+00 -4.81943001e-01 9.28611295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001746815 -0.002904417 0.001062614 0.000740281 0.001614779 -0.002599236 -0.001488851 0.000827745 0.000544295 -0.001843255 0.000526962 -0.002834843 0.001206391 0.002608765 0.000864362 0.000539868 -0.002611183 0.002141351 0.000632734 0.001793173 0.000957290 -0.001968894 -0.001704240 0.001155866 -0.003022339 0.000413831 -0.002125927 0.000010066 -0.000806026 -0.000733782 0.003184062 0.000367394 0.000332160 -0.001125372 0.000202999 0.001898115 -0.001089980 -0.001892685 -0.000879097 0.001336488 -0.000750068 0.000235403 0.000456448 0.003406267 -0.001298981 0.001108376 -0.001622562 -0.002216942 0.000202107 0.001977892 0.000142970 0.000010140 -0.002127099 0.002978623 0.002942512 -0.000820948 0.001361150 -0.001184759 0.003266193 0.000810903 -0.002392838 -0.001766773 -0.001796294 0.003406267 0.001712130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361550132581 -535.361550682893 -0.000000550312 -535.361550683341 -0.000000000448 -535.361550689405 -0.000000006064 -535.361550689559 -0.000000000153 -535.361550689567 -0.000000000008 -535.361550690 6 5.335119913359e+02 -2.050026563500e+03 5.890273384347e+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) PT5269.100S Mon Apr 24 16:00:07 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 -0.763055 0.349516 0.412644 0.384309 -0.732592 0.417128 -0.763311 0.347148 0.319839 0.403397 -0.777810 0.403068 -0.730298 0.411437 0.337485 -0.737893 0.410293 0.307994 -0.693169 0.302661 0.391209 -0.00000 -19.13047 -19.12898 -19.12616 -19.12368 -19.12065 -19.11520 -19.11217 -1.02856 -1.01797 -1.01508 -1.01092 -1.00675 -0.99654 -0.99162 -0.54880 -0.53863 -0.53160 -0.52906 -0.52792 -0.52262 -0.51913 -0.43421 -0.42639 -0.40780 -0.40020 -0.39571 -0.38829 -0.37268 -0.33125 -0.32945 -0.32393 -0.32266 -0.32062 -0.31678 -0.31330 0.00719 0.04570 0.05060 0.05964 0.07936 0.09804 0.10397 0.11280 0.11674 0.13711 0.14846 0.15207 0.15422 0.15707 0.16112 0.16671 0.18446 0.19345 0.20523 0.20746 0.21016 0.21427 0.22437 0.23329 0.24021 0.24489 0.26260 0.26411 0.27033 0.27295 0.27600 0.28363 0.28514 0.29015 0.31184 0.33171 0.35678 0.40422 0.42396 0.43202 0.45254 0.49423 0.51351 0.51775 0.52644 0.54066 0.55187 0.56106 0.57194 0.57785 0.59908 0.61257 0.62452 0.65000 0.65113 0.67856 0.90607 0.92774 0.95389 0.97099 0.97556 0.98861 1.01181 1.02003 1.03395 1.04365 1.04762 1.06008 1.06493 1.06677 1.07271 1.07667 1.08597 1.09168 1.09927 1.11000 1.12252 1.22441 1.24454 1.25268 1.26048 1.27938 1.28647 1.30744 1.32162 1.33030 1.34440 1.36268 1.37935 1.40896 1.41334 1.42726 1.44480 1.45314 1.48961 1.49873 1.53952 1.56226 1.58117 1.59250 1.60561 1.62044 1.64157 1.67339 1.68463 1.71019 1.71511 1.76527 1.77069 1.78500 1.82252 1.83474 2.02501 2.03006 2.03838 2.05313 2.06169 2.18460 2.22253 2.28929 2.30701 2.32474 2.35636 2.39151 2.41998 2.44748 2.52650 2.55206 2.58629 2.59311 2.61958 2.68152 2.69587 2.71428 2.71881 2.72983 2.74596 2.77668 2.83329 2.84811 3.06474 3.07095 3.08194 3.09586 3.10083 3.11164 3.12740 3.13432 3.14638 3.14825 3.16820 3.17745 3.19074 3.20019 3.29451 3.31156 3.31588 3.32335 3.33477 3.36057 3.36714 3.68904 3.70419 3.70509 3.71457 3.71749 3.74382 3.75953 3.89351 3.90844 3.91519 3.92083 3.92666 3.94168 3.95032 4.99299 5.00352 5.01322 5.01857 5.02355 5.03193 5.06822 5.34530 5.37872 5.39059 5.42674 5.45117 5.47242 5.49126 5.62865 5.65234 5.67191 5.67902 5.68433 5.70923 5.75928 49.87219 49.88258 49.89544 49.91513 49.93071 49.93549 49.97514 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 -0.751164 0.355016 0.400402 0.381805 -0.726204 0.402908 -0.747471 0.353011 0.324825 0.393153 -0.776102 0.404353 -0.739935 0.397362 0.355056 -0.732209 0.400695 0.311907 -0.707393 0.306545 0.393440 -0.00000 -2.79147688e+00 -2.73896343e-01 9.73417196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0952 -0.6962 2.4742 7.5464 -47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690 -0.8345 -0.0378 0.8723 7.7499 0.3537 11.6690 -60.1615 -24.6842 27.3225 -23.5550 5.3028 24.2389 -22.4778 4.9325 -23.6637 7.4059 -870.8305 -542.7737 -390.1460 117.2498 -8.3391 5.5223 48.9799 -6.2340 69.7962 -184.3717 -206.9233 -134.1036 25.2243 16.5213 -0.9284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3615507 5.836E-9 1.871E-5 -0.4647218,-1.2561559,1.7208777,-0.171491,0.2692049,-10.3178572 C01 [X(H14O7)] -2.8906554 0.6608024 -0.1495155 0.000000031 0.000015263 0.000029126 0.000001740 0.000003549 -0.000017859 -0.000022745 0.000001937 0.000000587 -0.000012801 0.000018211 -0.000028894 -0.000003444 -0.000003672 0.000011962 -0.000000279 -0.000018180 0.000001508 -0.000003764 0.000021009 -0.000006218 -0.000001574 -0.000020174 0.000016590 -0.000019806 -0.000003185 -0.000011310 0.000022248 -0.000014768 -0.000020159 0.000025705 -0.000011735 0.000015701 -0.000006777 0.000011564 0.000011692 -0.000048066 -0.000012357 -0.000020128 0.000056324 0.000010071 0.000018584 0.000019876 -0.000020034 0.000001018 0.000007944 -0.000021693 -0.000029084 -0.000006717 0.000051600 -0.000005474 0.000008970 -0.000002377 0.000017763 0.000024979 -0.000002334 -0.000009761 -0.000021299 0.000012396 0.000013375 -0.000020544 -0.000015090 0.000010979 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF25 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; Optimization 7H2O-solo/ CONF25 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/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 4 15 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9647 0.9847 1.8541 1.856 1.7857 0.978 0.9813 0.9652 1.8068 0.9647 0.9892 1.7919 1.7498 0.9814 1.778 1.8184 0.9803 0.978 1.8413 0.9864 0.965 0.9652 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 3 3 6 6 6 6 8 8 10 4 4 12 10 10 14 1 14 14 17 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 4 15 4 15 15 6 9 9 8 10 21 10 21 21 12 17 17 14 15 15 13 17 18 18 20 21 21 106.5272 124.2715 128.9972 105.3087 102.352 85.7065 96.6089 110.3447 105.1289 123.7633 102.7709 85.7155 106.8188 124.5626 110.5128 104.1336 101.1897 100.6574 103.6294 95.9501 103.8624 165.2071 90.6535 110.0461 105.0204 107.9035 99.1185 104.7627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 7 11 13 11 7 1 1 5 7 11 13 11 7 3 4 6 10 12 14 17 21 3 4 6 10 12 14 17 21 5 11 7 13 19 16 16 19 5 11 7 13 19 16 16 19 10 7 1 3 3 4 7 1 10 7 1 3 3 4 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.4853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6896 167.4369 169.6209 177.2902 169.0353 173.6588 172.2796 175.5931 178.5313 174.8259 176.2639 174.653 179.6719 173.5059 181.5651 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 4 4 15 15 2 2 3 3 15 15 2 3 4 3 3 3 9 9 9 6 6 8 8 21 21 6 6 8 8 10 10 4 4 12 12 4 4 17 17 10 10 15 15 10 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 19 19 19 19 16 16 16 16 15 15 6 9 6 9 6 9 12 17 12 17 12 17 13 13 13 8 10 21 8 10 21 14 15 14 15 14 15 12 20 12 20 12 20 14 18 14 18 20 21 20 21 17 18 17 18 1 1 157.5848 50.1845 -66.877 -174.2774 19.7061 -87.6943 142.2763 -115.3681 18.5679 120.9234 -82.575 19.7805 -177.4366 -53.931 50.8186 -143.104 -22.6457 87.1534 -31.7686 88.6897 -161.5112 122.7793 17.9701 -105.4868 149.7041 35.2042 -69.6049 -78.8164 31.0351 152.2647 -97.8839 22.8362 132.6877 -28.8487 -138.303 77.2606 -32.1936 -67.105 41.2971 -170.4239 -62.0218 -64.5766 40.3541 33.0863 138.017 30.0985 -75.5506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00057 0.00070 0.00087 0.00110 0.00119 0.00241 0.00267 0.00352 0.00397 0.00467 0.00511 0.00546 0.00601 0.00656 0.00718 0.00883 0.00925 0.00996 0.01028 0.01062 0.01127 0.01166 0.01181 0.01251 0.01268 0.01310 0.01404 0.01512 0.01536 0.01561 0.01660 0.01802 0.01895 0.02040 0.02201 0.03730 0.04409 0.04933 0.05327 0.05567 0.06204 0.06363 0.40037 0.40902 0.42455 0.43517 0.43999 0.44975 0.45412 0.45977 0.47355 0.52670 0.52686 0.52686 0.52825 0.52845 Angle between quadratic step and forces= 73.39 degrees. 1 2 3 0.00150841 0.00000221 0.00000000 0.00000266 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.82308 1.86084 3.50380 3.50731 3.37454 1.84812 1.85447 1.82392 3.41427 1.82310 1.86933 3.38613 3.30662 1.85461 3.35997 3.43627 1.85257 1.84808 3.47948 1.86408 1.82365 1.82400 1.85439 1.85925 2.16895 2.25143 1.83798 1.78638 1.49586 1.68614 1.92588 1.83485 2.16008 1.79369 1.49602 1.86434 2.17403 1.92881 1.81747 1.76609 1.75680 1.80867 1.67465 1.81274 2.88341 1.58220 1.92067 1.83295 1.88327 1.72994 1.82845 2.92317 2.97910 2.92233 2.96044 3.09430 2.95022 3.03092 3.00685 3.06468 3.11596 3.05129 3.07639 3.04827 3.13587 3.02825 3.16891 2.75037 0.87588 -1.16722 -3.04171 0.34394 -1.53055 2.48319 -2.01355 0.32407 2.11051 -1.44121 0.34524 -3.09685 -0.94127 0.88695 -2.49764 -0.39524 1.52111 -0.55447 1.54793 -2.81890 2.14290 0.31364 -1.84109 2.61283 0.61443 -1.21484 -1.37561 0.54166 2.65752 -1.70840 0.39857 2.31584 -0.50351 -2.41384 1.34845 -0.56189 -1.17120 0.72077 -2.97446 -1.08248 -1.12707 0.70431 0.57747 2.40885 0.52532 -1.31861 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00063 0.00196 0.00055 0.00009 0.00000 0.00003 -0.00031 0.00004 0.00006 -0.00001 0.00013 0.00003 -0.00077 -0.00007 0.00017 -0.00004 -0.00133 0.00015 0.00004 0.00003 0.00009 0.00005 -0.00006 -0.00226 0.00248 0.00031 0.00027 -0.00056 -0.00024 0.00009 0.00221 0.00100 0.00195 -0.00002 -0.00361 -0.00066 -0.00016 0.00008 0.00079 0.00043 -0.00066 -0.00028 -0.00063 0.00003 0.00046 0.00001 0.00277 0.00066 0.00009 -0.00008 -0.00078 -0.00044 -0.00026 -0.00043 -0.00006 0.00040 -0.00009 -0.00001 -0.00030 -0.00063 0.00065 -0.00074 0.00060 0.00050 0.00040 -0.00155 -0.00134 0.00047 0.00068 0.00101 0.00122 0.00191 0.00259 -0.00091 -0.00023 -0.00107 -0.00039 0.00027 -0.00111 0.00149 -0.00385 -0.00116 -0.00167 -0.00438 -0.00169 -0.00220 0.00110 0.00152 0.00438 0.00480 -0.00116 -0.00074 -0.00035 0.00284 -0.00341 -0.00023 0.00138 0.00457 -0.00074 -0.00136 -0.00068 -0.00130 -0.00104 -0.00004 -0.00114 -0.00014 0.00099 0.00105 0.00032 0.00038 -0.00069 -0.00090 0.00003 -0.00000 -0.00063 0.00196 0.00055 0.00010 0.00000 0.00003 -0.00031 0.00004 0.00006 -0.00001 0.00013 0.00003 -0.00077 -0.00007 0.00016 -0.00004 -0.00133 0.00015 0.00004 0.00003 0.00009 0.00005 -0.00006 -0.00226 0.00248 0.00031 0.00027 -0.00056 -0.00024 0.00009 0.00221 0.00100 0.00195 -0.00003 -0.00362 -0.00066 -0.00016 0.00008 0.00079 0.00043 -0.00066 -0.00028 -0.00063 0.00003 0.00046 0.00001 0.00277 0.00066 0.00008 -0.00008 -0.00078 -0.00044 -0.00026 -0.00043 -0.00006 0.00040 -0.00009 -0.00001 -0.00030 -0.00063 0.00065 -0.00074 0.00060 0.00050 0.00040 -0.00155 -0.00134 0.00047 0.00068 0.00101 0.00122 0.00191 0.00259 -0.00091 -0.00023 -0.00107 -0.00039 0.00027 -0.00111 0.00149 -0.00385 -0.00116 -0.00167 -0.00438 -0.00169 -0.00220 0.00110 0.00152 0.00438 0.00480 -0.00116 -0.00074 -0.00035 0.00283 -0.00340 -0.00022 0.00138 0.00456 -0.00074 -0.00136 -0.00068 -0.00130 -0.00104 -0.00004 -0.00114 -0.00014 0.00100 0.00105 0.00032 0.00038 -0.00069 -0.00090 1.82311 1.86083 3.50317 3.50928 3.37509 1.84822 1.85447 1.82395 3.41396 1.82314 1.86939 3.38612 3.30675 1.85464 3.35920 3.43621 1.85274 1.84804 3.47816 1.86423 1.82369 1.82403 1.85448 1.85930 2.16888 2.24917 1.84047 1.78669 1.49613 1.68558 1.92564 1.83494 2.16229 1.79469 1.49797 1.86431 2.17041 1.92815 1.81732 1.76617 1.75759 1.80910 1.67398 1.81246 2.88278 1.58224 1.92112 1.83296 1.88604 1.73061 1.82854 2.92309 2.97831 2.92188 2.96018 3.09387 2.95016 3.03132 3.00675 3.06467 3.11565 3.05066 3.07704 3.04753 3.13646 3.02875 3.16931 2.74883 0.87454 -1.16675 -3.04104 0.34495 -1.52934 2.48510 -2.01096 0.32316 2.11028 -1.44228 0.34484 -3.09658 -0.94238 0.88844 -2.50149 -0.39640 1.51944 -0.55885 1.54623 -2.82111 2.14400 0.31515 -1.83671 2.61763 0.61327 -1.21557 -1.37595 0.54450 2.65412 -1.70862 0.39995 2.32040 -0.50425 -2.41520 1.34777 -0.56318 -1.17224 0.72073 -2.97560 -1.08262 -1.12608 0.70537 0.57779 2.40923 0.52463 -1.31950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.006070 0.001509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.195862e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.1357523898 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) -0.0185454940 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964731 0.000000 0.984712 1.562321 0.000000 1.854131 2.526467 2.317659 0.000000 2.753505 3.280117 1.785731 3.577712 0.000000 2.956564 3.678709 2.134301 3.546309 0.981342 0.000000 3.695544 4.598952 3.258500 3.768664 2.770432 1.806754 0.000000 4.573410 5.449103 4.119952 4.710618 3.453356 2.476395 0.964742 0.000000 3.253744 3.616141 2.306263 4.390609 0.965179 1.545642 3.249713 3.752110 0.000000 3.248297 4.146756 3.044971 3.417399 3.091706 2.243445 0.989206 1.568922 3.538229 0.000000 2.823468 3.495793 3.201608 0.977985 4.210246 4.066329 4.011198 4.914695 5.093662 3.741036 0.000000 3.137027 3.930651 3.230604 1.545436 3.814941 3.562941 3.420867 4.299676 4.748065 3.368369 0.981416 0.000000 2.812642 3.552081 3.126987 3.160323 4.005868 3.451173 2.727326 3.237752 4.388779 1.749787 3.621810 3.711903 0.000000 3.154253 3.918339 3.604410 2.943016 4.575434 4.008954 3.105996 3.649524 5.098433 2.198009 3.177253 3.347504 0.980338 0.000000 1.855991 2.574667 2.279534 2.523340 3.462665 3.122524 2.931782 3.627609 3.872305 2.091157 3.193461 3.396564 0.977959 1.541712 0.000000 4.123869 4.837753 4.694880 3.053011 5.739341 5.224838 4.274285 4.856583 6.444459 3.597831 2.756631 3.090060 2.809889 1.841264 3.091135 0.000000 3.549832 4.278857 4.090265 2.189223 5.148520 4.733363 4.036720 4.760740 5.929353 3.482760 1.778020 2.184021 2.927086 2.098745 2.934825 0.986431 0.000000 4.820405 5.610894 5.261774 3.646632 6.067967 5.447815 4.258579 4.723299 6.798731 3.712316 3.188437 3.274442 3.290034 2.353653 3.723793 0.965033 1.548466 0.000000 4.219990 5.096775 3.914705 3.152854 3.639617 3.156107 2.767193 3.438302 4.538760 3.218219 2.796396 1.818398 4.328301 4.140675 4.240263 4.175630 3.511886 4.004020 0.000000 4.366715 5.161034 3.901983 3.478706 3.349142 3.056236 3.161482 3.827860 4.243009 3.746770 3.244438 2.305936 4.936444 4.871778 4.714624 5.022946 4.284858 4.928003 0.965220 0.000000 3.901410 4.826988 3.524528 3.200093 3.126934 2.447733 1.791862 2.470401 3.944180 2.330566 3.076851 2.198885 3.659604 3.626643 3.662692 4.051461 3.525686 3.912851 0.981302 1.541853 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:-.4843,-1.7182,-1.1486;-.6576,-2.4727,-1.7243;-1.3575,-1.3053,-.9574;.6387,-.3087,-1.5843;-2.7205,-.3223,-.3534;-2.2578,.0423,.4314;-1.0575,.6288,1.6478;-1.2784,.8301,2.5651;-3.4126,-.8921,.0043;-.3912,-.1022,1.6676;1.1958,.4908,-1.6678;.6586,1.2012,-1.2555;.7238,-1.4182,1.3736;1.5588,-.9642,1.1332;.3441,-1.6822,.5119;2.9659,-.0504,.3749;2.4006,.2068,-.3915;3.1244,.7711,.8557;-.3263,2.4189,-.3316;-1.1342,2.5882,-.832;-.6105,1.8527,.4178; 1.3420211 0.9695184 0.8927696 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= 2.45D-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 -535.361550689569 -535.361550690 1 5.335119942083e+02 -2.050026584283e+03 5.890273563456e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 2.98D+01 1.38D+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= 9.34D-01 1.36D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.69D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.84D-05 5.83D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.02D-08 2.44D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.59D-11 8.28D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.91D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.767 -0.321 75.555 1.000 1.395 75.126 71.899 0.227 70.240 1.262 1.920 70.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1859.700S Mon Apr 24 16:04:01 2023 -19.13047 -19.12898 -19.12616 -19.12368 -19.12065 -19.11520 -19.11217 -1.02856 -1.01797 -1.01508 -1.01092 -1.00675 -0.99654 -0.99162 -0.54880 -0.53863 -0.53160 -0.52906 -0.52792 -0.52262 -0.51913 -0.43421 -0.42639 -0.40780 -0.40020 -0.39571 -0.38829 -0.37268 -0.33125 -0.32945 -0.32393 -0.32266 -0.32062 -0.31678 -0.31330 0.00719 0.04570 0.05060 0.05964 0.07936 0.09804 0.10397 0.11280 0.11674 0.13711 0.14846 0.15207 0.15422 0.15707 0.16112 0.16671 0.18446 0.19345 0.20523 0.20746 0.21016 0.21427 0.22437 0.23329 0.24021 0.24489 0.26260 0.26411 0.27033 0.27295 0.27600 0.28363 0.28514 0.29015 0.31184 0.33171 0.35678 0.40422 0.42396 0.43202 0.45254 0.49423 0.51351 0.51775 0.52644 0.54066 0.55187 0.56106 0.57194 0.57785 0.59908 0.61257 0.62452 0.65000 0.65113 0.67856 0.90607 0.92774 0.95389 0.97099 0.97556 0.98861 1.01181 1.02003 1.03395 1.04365 1.04762 1.06008 1.06493 1.06677 1.07271 1.07667 1.08597 1.09168 1.09927 1.11000 1.12252 1.22441 1.24454 1.25268 1.26048 1.27938 1.28647 1.30744 1.32162 1.33030 1.34440 1.36268 1.37935 1.40896 1.41334 1.42726 1.44480 1.45314 1.48961 1.49873 1.53952 1.56226 1.58117 1.59250 1.60561 1.62044 1.64157 1.67339 1.68463 1.71019 1.71511 1.76527 1.77069 1.78500 1.82252 1.83474 2.02501 2.03006 2.03838 2.05313 2.06169 2.18460 2.22253 2.28929 2.30701 2.32474 2.35636 2.39151 2.41998 2.44748 2.52650 2.55206 2.58629 2.59311 2.61958 2.68152 2.69587 2.71428 2.71881 2.72983 2.74596 2.77668 2.83329 2.84811 3.06474 3.07095 3.08194 3.09586 3.10083 3.11164 3.12740 3.13432 3.14638 3.14825 3.16820 3.17745 3.19074 3.20019 3.29451 3.31156 3.31588 3.32335 3.33477 3.36057 3.36714 3.68904 3.70419 3.70509 3.71457 3.71749 3.74382 3.75953 3.89351 3.90844 3.91519 3.92083 3.92666 3.94168 3.95032 4.99299 5.00352 5.01322 5.01857 5.02355 5.03193 5.06822 5.34530 5.37872 5.39059 5.42674 5.45117 5.47242 5.49126 5.62865 5.65234 5.67191 5.67902 5.68433 5.70923 5.75928 49.87219 49.88258 49.89544 49.91513 49.93071 49.93549 49.97514 1-A. 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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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; 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/ CONF25 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 35 392.1357523898 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) -0.0185454940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964731 0.000000 0.984712 1.562321 0.000000 1.854131 2.526467 2.317659 0.000000 2.753505 3.280117 1.785731 3.577712 0.000000 2.956564 3.678709 2.134301 3.546309 0.981342 0.000000 3.695544 4.598952 3.258500 3.768664 2.770432 1.806754 0.000000 4.573410 5.449103 4.119952 4.710618 3.453356 2.476395 0.964742 0.000000 3.253744 3.616141 2.306263 4.390609 0.965179 1.545642 3.249713 3.752110 0.000000 3.248297 4.146756 3.044971 3.417399 3.091706 2.243445 0.989206 1.568922 3.538229 0.000000 2.823468 3.495793 3.201608 0.977985 4.210246 4.066329 4.011198 4.914695 5.093662 3.741036 0.000000 3.137027 3.930651 3.230604 1.545436 3.814941 3.562941 3.420867 4.299676 4.748065 3.368369 0.981416 0.000000 2.812642 3.552081 3.126987 3.160323 4.005868 3.451173 2.727326 3.237752 4.388779 1.749787 3.621810 3.711903 0.000000 3.154253 3.918339 3.604410 2.943016 4.575434 4.008954 3.105996 3.649524 5.098433 2.198009 3.177253 3.347504 0.980338 0.000000 1.855991 2.574667 2.279534 2.523340 3.462665 3.122524 2.931782 3.627609 3.872305 2.091157 3.193461 3.396564 0.977959 1.541712 0.000000 4.123869 4.837753 4.694880 3.053011 5.739341 5.224838 4.274285 4.856583 6.444459 3.597831 2.756631 3.090060 2.809889 1.841264 3.091135 0.000000 3.549832 4.278857 4.090265 2.189223 5.148520 4.733363 4.036720 4.760740 5.929353 3.482760 1.778020 2.184021 2.927086 2.098745 2.934825 0.986431 0.000000 4.820405 5.610894 5.261774 3.646632 6.067967 5.447815 4.258579 4.723299 6.798731 3.712316 3.188437 3.274442 3.290034 2.353653 3.723793 0.965033 1.548466 0.000000 4.219990 5.096775 3.914705 3.152854 3.639617 3.156107 2.767193 3.438302 4.538760 3.218219 2.796396 1.818398 4.328301 4.140675 4.240263 4.175630 3.511886 4.004020 0.000000 4.366715 5.161034 3.901983 3.478706 3.349142 3.056236 3.161482 3.827860 4.243009 3.746770 3.244438 2.305936 4.936444 4.871778 4.714624 5.022946 4.284858 4.928003 0.965220 0.000000 3.901410 4.826988 3.524528 3.200093 3.126934 2.447733 1.791862 2.470401 3.944180 2.330566 3.076851 2.198885 3.659604 3.626643 3.662692 4.051461 3.525686 3.912851 0.981302 1.541853 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:-.4843,-1.7182,-1.1486;-.6576,-2.4727,-1.7243;-1.3575,-1.3053,-.9574;.6387,-.3087,-1.5843;-2.7205,-.3223,-.3534;-2.2578,.0423,.4314;-1.0575,.6288,1.6478;-1.2784,.8301,2.5651;-3.4126,-.8921,.0043;-.3912,-.1022,1.6676;1.1958,.4908,-1.6678;.6586,1.2012,-1.2555;.7238,-1.4182,1.3736;1.5588,-.9642,1.1332;.3441,-1.6822,.5119;2.9659,-.0504,.3749;2.4006,.2068,-.3915;3.1244,.7711,.8557;-.3263,2.4189,-.3316;-1.1342,2.5882,-.832;-.6105,1.8527,.4178; 1.3420211 0.9695184 0.8927696 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= 2.45D-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 -535.361550689577 -535.361550690 1 5.335119899636e+02 -2.050026582883e+03 5.890273591905e+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. PT41.800S Mon Apr 24 16:04:06 2023 -19.13047 -19.12898 -19.12616 -19.12368 -19.12065 -19.11520 -19.11217 -1.02856 -1.01797 -1.01508 -1.01092 -1.00675 -0.99654 -0.99162 -0.54880 -0.53863 -0.53160 -0.52906 -0.52792 -0.52262 -0.51913 -0.43421 -0.42639 -0.40780 -0.40020 -0.39571 -0.38829 -0.37268 -0.33125 -0.32945 -0.32393 -0.32266 -0.32062 -0.31678 -0.31330 0.00719 0.04570 0.05060 0.05964 0.07936 0.09804 0.10397 0.11280 0.11674 0.13711 0.14846 0.15207 0.15422 0.15707 0.16112 0.16671 0.18446 0.19345 0.20523 0.20746 0.21016 0.21427 0.22437 0.23329 0.24021 0.24489 0.26260 0.26411 0.27033 0.27295 0.27600 0.28363 0.28514 0.29015 0.31184 0.33171 0.35678 0.40422 0.42396 0.43202 0.45254 0.49423 0.51351 0.51775 0.52644 0.54066 0.55187 0.56106 0.57194 0.57785 0.59908 0.61257 0.62452 0.65000 0.65113 0.67856 0.90607 0.92774 0.95389 0.97099 0.97556 0.98861 1.01181 1.02003 1.03395 1.04365 1.04762 1.06008 1.06493 1.06677 1.07271 1.07667 1.08597 1.09168 1.09927 1.11000 1.12252 1.22441 1.24454 1.25268 1.26048 1.27938 1.28647 1.30744 1.32162 1.33030 1.34440 1.36268 1.37935 1.40896 1.41334 1.42726 1.44480 1.45314 1.48961 1.49873 1.53952 1.56226 1.58117 1.59250 1.60561 1.62044 1.64157 1.67339 1.68463 1.71019 1.71511 1.76527 1.77069 1.78500 1.82252 1.83474 2.02501 2.03006 2.03838 2.05313 2.06169 2.18460 2.22253 2.28929 2.30701 2.32474 2.35636 2.39151 2.41998 2.44748 2.52650 2.55206 2.58629 2.59311 2.61958 2.68152 2.69587 2.71428 2.71881 2.72983 2.74596 2.77668 2.83329 2.84811 3.06474 3.07095 3.08194 3.09586 3.10083 3.11164 3.12740 3.13432 3.14638 3.14825 3.16820 3.17745 3.19074 3.20019 3.29451 3.31156 3.31588 3.32335 3.33477 3.36057 3.36714 3.68904 3.70419 3.70509 3.71457 3.71749 3.74382 3.75953 3.89351 3.90844 3.91519 3.92083 3.92666 3.94168 3.95032 4.99299 5.00352 5.01322 5.01857 5.02355 5.03193 5.06822 5.34530 5.37872 5.39059 5.42674 5.45117 5.47242 5.49126 5.62865 5.65234 5.67191 5.67902 5.68433 5.70923 5.75928 49.87219 49.88258 49.89544 49.91513 49.93071 49.93549 49.97514 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 -0.751164 0.355016 0.400402 0.381805 -0.726204 0.402907 -0.747471 0.353011 0.324825 0.393153 -0.776102 0.404353 -0.739935 0.397362 0.355056 -0.732209 0.400695 0.311907 -0.707393 0.306545 0.393440 -0.00000 -7.0952 -0.6962 2.4742 7.5464 -47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690 -0.8345 -0.0378 0.8723 7.7499 0.3537 11.6690 -60.1615 -24.6842 27.3225 -23.5550 5.3028 24.2389 -22.4778 4.9325 -23.6637 7.4059 -870.8305 -542.7737 -390.1460 117.2498 -8.3391 5.5223 48.9799 -6.2340 69.7962 -184.3717 -206.9233 -134.1036 25.2243 16.5213 -0.9284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615507 RMSD=1.264e-09 Dipole=-2.8906554,0.6608024,-0.1495155 Quadrupole=-0.464722,-1.2561553,1.7208773,-0.171491,0.269205,-10.3178571 PG=C01 [X(H14O7)] 0 0.1062019666 1.0792662346 -1.8341037423 0 0.2200664907 1.5910395815 -2.643936661 0 -0.7062910279 1.4235372653 -1.3970796895 0 1.3742965028 0.9612690894 -0.4865821939 0 -2.11624249 1.7335366037 -0.3459981545 0 -2.1222609428 0.8574854766 0.0961907077 0 -1.7228975409 -0.758189935 0.799371585 0 -2.3863057287 -1.3917566149 1.0980513348 0 -2.92658459 1.7568914453 -0.8698020502 0 -1.2176325223 -1.1953180916 0.06988236 0 1.9387688905 0.8000580059 0.2956173807 0 1.3103657315 0.8035728689 1.0494571476 0 -0.2031710401 -1.6604046055 -1.2778254879 0 0.6577180772 -1.8689386742 -0.8577704368 0 -0.0797190774 -0.7559247872 -1.6286537502 0 2.3065409287 -1.911319599 -0.0393334382 0 2.2552485368 -0.9425876845 0.1394758057 0 2.2349967113 -2.3297453253 0.8273209658 0 0.0630025309 0.6619476691 2.3649789623 0 -0.340292379 1.5304523984 2.4862292763 0 -0.6122990083 0.1377328782 1.8831903181 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; 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/ CONF25 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 35 392.1357523898 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) -0.0185454940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964731 0.000000 0.984712 1.562321 0.000000 1.854131 2.526467 2.317659 0.000000 2.753505 3.280117 1.785731 3.577712 0.000000 2.956564 3.678709 2.134301 3.546309 0.981342 0.000000 3.695544 4.598952 3.258500 3.768664 2.770432 1.806754 0.000000 4.573410 5.449103 4.119952 4.710618 3.453356 2.476395 0.964742 0.000000 3.253744 3.616141 2.306263 4.390609 0.965179 1.545642 3.249713 3.752110 0.000000 3.248297 4.146756 3.044971 3.417399 3.091706 2.243445 0.989206 1.568922 3.538229 0.000000 2.823468 3.495793 3.201608 0.977985 4.210246 4.066329 4.011198 4.914695 5.093662 3.741036 0.000000 3.137027 3.930651 3.230604 1.545436 3.814941 3.562941 3.420867 4.299676 4.748065 3.368369 0.981416 0.000000 2.812642 3.552081 3.126987 3.160323 4.005868 3.451173 2.727326 3.237752 4.388779 1.749787 3.621810 3.711903 0.000000 3.154253 3.918339 3.604410 2.943016 4.575434 4.008954 3.105996 3.649524 5.098433 2.198009 3.177253 3.347504 0.980338 0.000000 1.855991 2.574667 2.279534 2.523340 3.462665 3.122524 2.931782 3.627609 3.872305 2.091157 3.193461 3.396564 0.977959 1.541712 0.000000 4.123869 4.837753 4.694880 3.053011 5.739341 5.224838 4.274285 4.856583 6.444459 3.597831 2.756631 3.090060 2.809889 1.841264 3.091135 0.000000 3.549832 4.278857 4.090265 2.189223 5.148520 4.733363 4.036720 4.760740 5.929353 3.482760 1.778020 2.184021 2.927086 2.098745 2.934825 0.986431 0.000000 4.820405 5.610894 5.261774 3.646632 6.067967 5.447815 4.258579 4.723299 6.798731 3.712316 3.188437 3.274442 3.290034 2.353653 3.723793 0.965033 1.548466 0.000000 4.219990 5.096775 3.914705 3.152854 3.639617 3.156107 2.767193 3.438302 4.538760 3.218219 2.796396 1.818398 4.328301 4.140675 4.240263 4.175630 3.511886 4.004020 0.000000 4.366715 5.161034 3.901983 3.478706 3.349142 3.056236 3.161482 3.827860 4.243009 3.746770 3.244438 2.305936 4.936444 4.871778 4.714624 5.022946 4.284858 4.928003 0.965220 0.000000 3.901410 4.826988 3.524528 3.200093 3.126934 2.447733 1.791862 2.470401 3.944180 2.330566 3.076851 2.198885 3.659604 3.626643 3.662692 4.051461 3.525686 3.912851 0.981302 1.541853 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:-.4843,-1.7182,-1.1486;-.6576,-2.4727,-1.7243;-1.3575,-1.3053,-.9574;.6387,-.3087,-1.5843;-2.7205,-.3223,-.3534;-2.2578,.0423,.4314;-1.0575,.6288,1.6478;-1.2784,.8301,2.5651;-3.4126,-.8921,.0043;-.3912,-.1022,1.6676;1.1958,.4908,-1.6678;.6586,1.2012,-1.2555;.7238,-1.4182,1.3736;1.5588,-.9642,1.1332;.3441,-1.6822,.5119;2.9659,-.0504,.3749;2.4006,.2068,-.3915;3.1244,.7711,.8557;-.3263,2.4189,-.3316;-1.1342,2.5882,-.832;-.6105,1.8527,.4178; 1.3420211 0.9695184 0.8927696 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= 2.45D-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 -535.361550689577 -535.361550690 1 5.335119899636e+02 -2.050026582883e+03 5.890273591905e+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 7.8371 158.20 0.0413 0.000 35 36 0.68433 -535.073542689 2 Singlet-A 7.9251 156.45 0.0511 0.000 34 36 0.67752 3 Singlet-A 7.9760 155.45 0.0291 0.000 32 36 0.20103 33 36 0.64813 4 Singlet-A 8.0153 154.68 0.0136 0.000 31 36 -0.37817 31 37 0.12794 32 36 0.54146 33 36 -0.15406 5 Singlet-A 8.0821 153.41 0.1494 0.000 30 36 -0.13539 31 36 0.55114 32 36 0.33220 32 37 0.10442 33 36 -0.13922 6 Singlet-A 8.1940 151.31 0.0609 0.000 29 36 0.28902 30 36 0.60285 32 36 0.11724 7 Singlet-A 8.2448 150.38 0.1292 0.000 29 36 0.61598 30 36 -0.27958 30 38 0.11108 8 Singlet-A 8.8738 139.72 0.0296 0.000 31 37 -0.11710 32 37 -0.13257 33 37 0.10752 34 37 0.28585 35 36 -0.12158 35 37 0.54443 9 Singlet-A 9.0186 137.48 0.0294 0.000 34 37 0.55348 35 37 -0.37815 10 Singlet-A 9.0873 136.44 0.0028 0.000 30 38 -0.11556 32 38 0.15449 33 37 -0.14411 33 38 -0.10901 34 38 -0.15107 35 38 0.58952 11 Singlet-A 9.1231 135.90 0.0115 0.000 31 36 0.10722 32 37 -0.32556 33 37 0.49156 34 37 -0.20913 35 37 -0.10180 35 38 0.21504 12 Singlet-A 9.1537 135.45 0.0207 0.000 28 36 -0.15559 31 37 0.37118 32 37 0.18124 32 38 -0.24922 32 39 -0.18069 33 36 0.12004 33 37 0.12104 33 38 -0.27562 33 39 -0.17737 34 37 0.12511 13 Singlet-A 9.1543 135.44 0.0054 0.000 30 38 0.12107 31 37 0.40740 31 38 0.15808 32 36 -0.14047 32 37 -0.10260 32 39 0.12047 33 37 -0.13750 33 38 0.30340 33 39 0.15253 34 37 0.10216 34 38 0.13252 35 38 0.17441 14 Singlet-A 9.2083 134.64 0.0180 0.000 28 36 0.12569 29 38 -0.10722 30 37 0.13878 30 38 0.12063 31 37 -0.16751 31 38 0.19730 32 37 0.10419 32 38 -0.15883 34 38 0.46766 35 38 0.19473 15 Singlet-A 9.2231 134.43 0.0045 0.000 29 37 0.10330 29 38 0.14183 30 36 -0.10214 30 37 -0.15557 30 38 -0.21847 31 37 0.12828 31 38 -0.10722 31 40 -0.10240 32 38 0.27018 33 38 -0.24245 34 38 0.40121 16 Singlet-A 9.2553 133.96 0.0265 0.000 32 37 0.48513 32 38 0.14412 32 39 0.14099 33 37 0.38472 33 38 0.14235 33 39 0.16204 17 Singlet-A 9.3362 132.80 0.0103 0.000 29 36 -0.11367 29 37 -0.20882 29 39 -0.17471 30 38 0.34526 30 39 -0.15562 31 38 -0.30749 31 39 0.12668 33 38 -0.13333 35 39 0.25709 18 Singlet-A 9.3590 132.48 0.0284 0.000 28 36 -0.25210 29 38 -0.13257 30 38 -0.17379 30 39 0.12980 34 39 -0.21493 35 39 0.50863 19 Singlet-A 9.4017 131.87 0.0552 0.000 28 36 0.27609 29 37 0.10320 29 38 0.10819 30 37 -0.27278 31 38 0.12244 33 39 -0.15440 34 39 0.35546 35 39 0.32913 20 Singlet-A 9.4173 131.66 0.0517 0.000 28 36 -0.19798 29 37 -0.19868 29 38 -0.19613 30 37 0.12980 30 38 -0.17554 30 39 0.13086 31 38 -0.16918 33 39 -0.16289 34 38 0.10900 34 39 0.42964 PT1807.800S Mon Apr 24 16:07:53 2023 -19.13047 -19.12898 -19.12616 -19.12368 -19.12065 -19.11520 -19.11217 -1.02856 -1.01797 -1.01508 -1.01092 -1.00675 -0.99654 -0.99162 -0.54880 -0.53863 -0.53160 -0.52906 -0.52792 -0.52262 -0.51913 -0.43421 -0.42639 -0.40780 -0.40020 -0.39571 -0.38829 -0.37268 -0.33125 -0.32945 -0.32393 -0.32266 -0.32062 -0.31678 -0.31330 0.00719 0.04570 0.05060 0.05964 0.07936 0.09804 0.10397 0.11280 0.11674 0.13711 0.14846 0.15207 0.15422 0.15707 0.16112 0.16671 0.18446 0.19345 0.20523 0.20746 0.21016 0.21427 0.22437 0.23329 0.24021 0.24489 0.26260 0.26411 0.27033 0.27295 0.27600 0.28363 0.28514 0.29015 0.31184 0.33171 0.35678 0.40422 0.42396 0.43202 0.45254 0.49423 0.51351 0.51775 0.52644 0.54066 0.55187 0.56106 0.57194 0.57785 0.59908 0.61257 0.62452 0.65000 0.65113 0.67856 0.90607 0.92774 0.95389 0.97099 0.97556 0.98861 1.01181 1.02003 1.03395 1.04365 1.04762 1.06008 1.06493 1.06677 1.07271 1.07667 1.08597 1.09168 1.09927 1.11000 1.12252 1.22441 1.24454 1.25268 1.26048 1.27938 1.28647 1.30744 1.32162 1.33030 1.34440 1.36268 1.37935 1.40896 1.41334 1.42726 1.44480 1.45314 1.48961 1.49873 1.53952 1.56226 1.58117 1.59250 1.60561 1.62044 1.64157 1.67339 1.68463 1.71019 1.71511 1.76527 1.77069 1.78500 1.82252 1.83474 2.02501 2.03006 2.03838 2.05313 2.06169 2.18460 2.22253 2.28929 2.30701 2.32474 2.35636 2.39151 2.41998 2.44748 2.52650 2.55206 2.58629 2.59311 2.61958 2.68152 2.69587 2.71428 2.71881 2.72983 2.74596 2.77668 2.83329 2.84811 3.06474 3.07095 3.08194 3.09586 3.10083 3.11164 3.12740 3.13432 3.14638 3.14825 3.16820 3.17745 3.19074 3.20019 3.29451 3.31156 3.31588 3.32335 3.33477 3.36057 3.36714 3.68904 3.70419 3.70509 3.71457 3.71749 3.74382 3.75953 3.89351 3.90844 3.91519 3.92083 3.92666 3.94168 3.95032 4.99299 5.00352 5.01322 5.01857 5.02355 5.03193 5.06822 5.34530 5.37872 5.39059 5.42674 5.45117 5.47242 5.49126 5.62865 5.65234 5.67191 5.67902 5.68433 5.70923 5.75928 49.87219 49.88258 49.89544 49.91513 49.93071 49.93549 49.97514 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 -0.751164 0.355016 0.400402 0.381805 -0.726204 0.402907 -0.747471 0.353011 0.324825 0.393153 -0.776102 0.404353 -0.739935 0.397362 0.355056 -0.732209 0.400695 0.311907 -0.707393 0.306545 0.393440 0.00000 -7.0952 -0.6962 2.4742 7.5464 -47.8413 -47.0447 -46.1346 7.7499 0.3537 11.6690 -0.8345 -0.0378 0.8723 7.7499 0.3537 11.6690 -60.1615 -24.6842 27.3225 -23.5550 5.3028 24.2389 -22.4778 4.9325 -23.6637 7.4059 -870.8305 -542.7737 -390.1460 117.2498 -8.3391 5.5223 48.9799 -6.2340 69.7962 -184.3717 -206.9233 -134.1036 25.2243 16.5213 -0.9284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615507 RMSD=1.264e-09 PG=C01 [X(H14O7)] 0 0.1062019666 1.0792662346 -1.8341037423 0 0.2200664907 1.5910395815 -2.643936661 0 -0.7062910279 1.4235372653 -1.3970796895 0 1.3742965028 0.9612690894 -0.4865821939 0 -2.11624249 1.7335366037 -0.3459981545 0 -2.1222609428 0.8574854766 0.0961907077 0 -1.7228975409 -0.758189935 0.799371585 0 -2.3863057287 -1.3917566149 1.0980513348 0 -2.92658459 1.7568914453 -0.8698020502 0 -1.2176325223 -1.1953180916 0.06988236 0 1.9387688905 0.8000580059 0.2956173807 0 1.3103657315 0.8035728689 1.0494571476 0 -0.2031710401 -1.6604046055 -1.2778254879 0 0.6577180772 -1.8689386742 -0.8577704368 0 -0.0797190774 -0.7559247872 -1.6286537502 0 2.3065409287 -1.911319599 -0.0393334382 0 2.2552485368 -0.9425876845 0.1394758057 0 2.2349967113 -2.3297453253 0.8273209658 0 0.0630025309 0.6619476691 2.3649789623 0 -0.340292379 1.5304523984 2.4862292763 0 -0.6122990083 0.1377328782 1.8831903181 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:.1062,1.0793,-1.8341;.2201,1.591,-2.6439;-.7063,1.4235,-1.3971;1.3743,.9613,-.4866;-2.1162,1.7335,-.346;-2.1223,.8575,.0962;-1.7229,-.7582,.7994;-2.3863,-1.3918,1.0981;-2.9266,1.7569,-.8698;-1.2176,-1.1953,.0699;1.9388,.8001,.2956;1.3104,.8036,1.0495;-.2032,-1.6604,-1.2778;.6577,-1.8689,-.8578;-.0797,-.7559,-1.6287;2.3065,-1.9113,-.0393;2.2552,-.9426,.1395;2.235,-2.3297,.8273;.063,.6619,2.365;-.3403,1.5305,2.4862;-.6123,.1377,1.8832; 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/ CONF25 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 35 392.1357523898 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) -0.0185454940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964731 0.000000 0.984712 1.562321 0.000000 1.854131 2.526467 2.317659 0.000000 2.753505 3.280117 1.785731 3.577712 0.000000 2.956564 3.678709 2.134301 3.546309 0.981342 0.000000 3.695544 4.598952 3.258500 3.768664 2.770432 1.806754 0.000000 4.573410 5.449103 4.119952 4.710618 3.453356 2.476395 0.964742 0.000000 3.253744 3.616141 2.306263 4.390609 0.965179 1.545642 3.249713 3.752110 0.000000 3.248297 4.146756 3.044971 3.417399 3.091706 2.243445 0.989206 1.568922 3.538229 0.000000 2.823468 3.495793 3.201608 0.977985 4.210246 4.066329 4.011198 4.914695 5.093662 3.741036 0.000000 3.137027 3.930651 3.230604 1.545436 3.814941 3.562941 3.420867 4.299676 4.748065 3.368369 0.981416 0.000000 2.812642 3.552081 3.126987 3.160323 4.005868 3.451173 2.727326 3.237752 4.388779 1.749787 3.621810 3.711903 0.000000 3.154253 3.918339 3.604410 2.943016 4.575434 4.008954 3.105996 3.649524 5.098433 2.198009 3.177253 3.347504 0.980338 0.000000 1.855991 2.574667 2.279534 2.523340 3.462665 3.122524 2.931782 3.627609 3.872305 2.091157 3.193461 3.396564 0.977959 1.541712 0.000000 4.123869 4.837753 4.694880 3.053011 5.739341 5.224838 4.274285 4.856583 6.444459 3.597831 2.756631 3.090060 2.809889 1.841264 3.091135 0.000000 3.549832 4.278857 4.090265 2.189223 5.148520 4.733363 4.036720 4.760740 5.929353 3.482760 1.778020 2.184021 2.927086 2.098745 2.934825 0.986431 0.000000 4.820405 5.610894 5.261774 3.646632 6.067967 5.447815 4.258579 4.723299 6.798731 3.712316 3.188437 3.274442 3.290034 2.353653 3.723793 0.965033 1.548466 0.000000 4.219990 5.096775 3.914705 3.152854 3.639617 3.156107 2.767193 3.438302 4.538760 3.218219 2.796396 1.818398 4.328301 4.140675 4.240263 4.175630 3.511886 4.004020 0.000000 4.366715 5.161034 3.901983 3.478706 3.349142 3.056236 3.161482 3.827860 4.243009 3.746770 3.244438 2.305936 4.936444 4.871778 4.714624 5.022946 4.284858 4.928003 0.965220 0.000000 3.901410 4.826988 3.524528 3.200093 3.126934 2.447733 1.791862 2.470401 3.944180 2.330566 3.076851 2.198885 3.659604 3.626643 3.662692 4.051461 3.525686 3.912851 0.981302 1.541853 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:-.4843,-1.7182,-1.1486;-.6576,-2.4727,-1.7243;-1.3575,-1.3053,-.9574;.6387,-.3087,-1.5843;-2.7205,-.3223,-.3534;-2.2578,.0423,.4314;-1.0575,.6288,1.6478;-1.2784,.8301,2.5651;-3.4126,-.8921,.0043;-.3912,-.1022,1.6676;1.1958,.4908,-1.6678;.6586,1.2012,-1.2555;.7238,-1.4182,1.3736;1.5588,-.9642,1.1332;.3441,-1.6822,.5119;2.9659,-.0504,.3749;2.4006,.2068,-.3915;3.1244,.7711,.8557;-.3263,2.4189,-.3316;-1.1342,2.5882,-.832;-.6105,1.8527,.4178; 1.3420211 0.9695184 0.8927696 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= 1.53D-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 -535.367047681577 -535.380494426403 -0.013446744826 -535.380555565815 -0.000061139411 -535.380567058875 -0.000011493060 -535.380573474540 -0.000006415665 -535.380573520415 -0.000000045875 -535.380573534356 -0.000000013941 -535.380573534580 -0.000000000223 -535.380573535 8 5.334635001073e+02 -2.050167732616e+03 5.891979759345e+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. PT471.200S Mon Apr 24 16:08:53 2023 -19.13014 -19.12869 -19.12597 -19.12352 -19.12040 -19.11505 -19.11203 -1.02761 -1.01707 -1.01395 -1.00982 -1.00566 -0.99546 -0.99048 -0.54773 -0.53756 -0.53048 -0.52788 -0.52675 -0.52157 -0.51802 -0.43422 -0.42640 -0.40802 -0.40044 -0.39598 -0.38836 -0.37291 -0.33149 -0.32973 -0.32419 -0.32293 -0.32081 -0.31700 -0.31352 0.00613 0.04428 0.04862 0.05798 0.07751 0.09661 0.10219 0.11230 0.11601 0.13597 0.14724 0.15076 0.15278 0.15532 0.15962 0.16471 0.18226 0.19024 0.20132 0.20461 0.20700 0.21242 0.22001 0.23057 0.23457 0.24051 0.25909 0.25988 0.26796 0.26913 0.27345 0.28071 0.28265 0.28731 0.30261 0.32133 0.33686 0.37850 0.40434 0.41978 0.43860 0.47142 0.48639 0.49327 0.49767 0.51541 0.51590 0.52752 0.52982 0.54299 0.55588 0.56364 0.56900 0.58209 0.59114 0.60781 0.63130 0.63850 0.64860 0.65983 0.68139 0.68557 0.70443 0.70905 0.72133 0.72994 0.74139 0.75513 0.76957 0.78362 0.80324 0.81645 0.83205 0.85086 0.85540 0.86968 0.87509 0.88630 0.89773 0.90656 0.91112 0.92410 0.92764 0.93717 0.94306 0.94823 0.96294 0.96714 0.99259 1.00121 1.01145 1.02225 1.02810 1.03267 1.03908 1.05489 1.05939 1.06368 1.07165 1.08162 1.09152 1.10094 1.11483 1.11934 1.12626 1.15841 1.16095 1.17429 1.18786 1.20682 1.20844 1.21278 1.24120 1.25669 1.27141 1.28162 1.29661 1.31631 1.33050 1.33551 1.35565 1.37078 1.38400 1.39001 1.40985 1.41582 1.43800 1.44959 1.46820 1.50779 1.52159 1.53506 1.54480 1.56239 1.56361 1.57576 1.59134 1.61323 1.62218 1.63992 1.66487 1.68790 1.74545 1.76459 1.79749 1.82951 1.85735 1.87930 1.93778 1.95279 2.04072 2.06232 2.08473 2.11176 2.18838 2.20403 2.24435 2.25537 2.30720 2.32058 2.35686 2.69064 2.71186 2.72561 2.72990 2.74420 2.76165 2.76932 2.78098 2.81253 2.84785 2.86009 2.87782 2.97785 3.01084 3.08995 3.11541 3.13379 3.14661 3.17182 3.18527 3.21269 3.22204 3.25289 3.26530 3.28551 3.29832 3.30556 3.32897 3.34784 3.35697 3.36860 3.38377 3.39560 3.41564 3.42998 3.44641 3.45259 3.45542 3.46785 3.47870 3.48739 3.50895 3.51443 3.53926 3.55744 3.55926 3.56869 3.60790 3.63611 3.78184 3.81293 3.84121 3.85314 3.86246 3.93504 3.98191 4.01731 4.02266 4.03242 4.04572 4.05739 4.11844 4.13886 4.15000 4.15874 4.17935 4.19269 4.21379 4.23166 4.24705 4.30976 4.33214 4.34611 4.35264 4.37335 4.39965 4.44192 4.63116 4.64109 4.64606 4.65631 4.66131 4.73273 4.77735 4.81665 4.85417 4.85500 4.87971 4.88910 4.89945 4.91293 5.01553 5.01891 5.02272 5.03121 5.05212 5.14385 5.15246 5.15435 5.18073 5.18998 5.20335 5.20975 5.24279 5.26231 5.28270 5.28770 5.29912 5.30501 5.31350 5.32620 5.34048 5.34413 5.36139 5.37563 5.38033 5.38516 5.39691 5.41459 5.41921 5.43896 5.46049 5.46518 5.47788 5.52573 5.54550 5.56622 5.58493 5.58855 5.59563 5.60132 5.60748 5.61223 5.63344 5.66325 5.67103 5.71338 5.73142 5.74093 5.77375 5.78601 5.80376 5.83112 5.85852 5.87324 5.92832 5.94188 6.92408 6.94227 6.95886 6.97174 6.98577 6.99132 7.00468 7.02150 7.03936 7.05150 7.07339 7.09562 7.10221 7.15765 14.35675 14.35857 14.36848 14.37224 14.38088 14.38199 14.38820 14.39403 14.39948 14.40314 14.41292 14.41739 14.43621 14.44004 14.45651 14.46649 14.47361 14.47710 14.48913 14.49863 14.50561 14.67174 14.67493 14.67993 14.68405 14.68425 14.69594 14.70783 15.05783 15.06754 15.06889 15.07164 15.07801 15.08247 15.08685 50.00698 50.01535 50.02062 50.03368 50.05194 50.07739 50.08210 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 -0.716129 0.311359 0.439660 0.396600 -0.771171 0.462601 -0.748461 0.311500 0.294251 0.455916 -0.839168 0.442828 -0.819712 0.429785 0.384372 -0.783833 0.480401 0.284671 -0.735484 0.284866 0.435149 -0.00000 -6.8163 -0.6915 2.3901 7.2563 -47.2873 -46.5152 -45.5451 7.4276 0.4253 11.2908 -0.8381 -0.0660 0.9041 7.4276 0.4253 11.2908 -57.6607 -23.7218 26.9483 -22.4996 4.6241 23.2482 -21.6173 4.5907 -23.2345 7.0468 -861.5943 -536.8895 -386.1744 112.5534 -5.6501 6.3492 47.1686 -7.2410 67.6075 -184.4900 -204.5131 -132.3691 24.2408 16.4149 -1.3472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805735 RMSD=8.366e-09 Dipole=-2.7803636,0.6297145,-0.1519639 Quadrupole=-0.51444,-1.1301944,1.6446344,-0.1636495,0.2181546,-9.9642042 PG=C01 [X(H14O7)] 0 0.1062019666 1.0792662346 -1.8341037423 0 0.2200664907 1.5910395815 -2.643936661 0 -0.7062910279 1.4235372653 -1.3970796895 0 1.3742965028 0.9612690894 -0.4865821939 0 -2.11624249 1.7335366037 -0.3459981545 0 -2.1222609428 0.8574854766 0.0961907077 0 -1.7228975409 -0.758189935 0.799371585 0 -2.3863057287 -1.3917566149 1.0980513348 0 -2.92658459 1.7568914453 -0.8698020502 0 -1.2176325223 -1.1953180916 0.06988236 0 1.9387688905 0.8000580059 0.2956173807 0 1.3103657315 0.8035728689 1.0494571476 0 -0.2031710401 -1.6604046055 -1.2778254879 0 0.6577180772 -1.8689386742 -0.8577704368 0 -0.0797190774 -0.7559247872 -1.6286537502 0 2.3065409287 -1.911319599 -0.0393334382 0 2.2552485368 -0.9425876845 0.1394758057 0 2.2349967113 -2.3297453253 0.8273209658 0 0.0630025309 0.6619476691 2.3649789623 0 -0.340292379 1.5304523984 2.4862292763 0 -0.6122990083 0.1377328782 1.8831903181