Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF139 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:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5527,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4995,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071415/Gau-12009.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071415/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF139 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 13 13 16 16 19 19 2 3 4 8 13 11 6 9 15 16 8 10 18 19 12 17 14 15 17 18 20 21 0.9907 0.9622 1.7936 1.8406 1.6816 0.9783 0.9882 0.9618 1.7123 1.7124 0.9749 0.9766 1.7934 1.8177 0.962 1.8544 0.9623 0.9875 0.9771 0.9814 0.9624 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 6 6 9 8 8 10 4 4 12 2 2 14 6 6 17 10 10 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 8 4 8 8 9 15 15 10 18 18 12 17 17 14 15 15 17 18 18 20 21 21 106.1891 102.7871 102.859 120.9974 123.5564 97.542 104.7697 104.7745 105.1425 104.2871 93.6872 100.2627 104.1983 92.7867 100.5027 103.9386 102.7629 104.5295 100.1162 98.9383 103.0508 104.9823 101.4506 104.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 7 5 11 7 1 1 5 1 7 5 11 7 2 4 6 8 10 15 17 18 2 4 6 8 10 15 17 18 13 11 16 7 19 13 16 16 13 11 16 7 19 13 16 16 10 5 1 5 2 4 8 4 10 5 1 5 2 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4696 176.5766 167.9123 178.76 177.3342 168.0524 171.3491 185.8255 186.2057 180.4666 174.9113 176.5606 180.5041 177.8858 185.2091 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 2 2 3 3 8 8 3 3 4 4 8 8 6 6 9 9 9 9 15 15 8 8 10 10 8 8 18 18 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 10 18 10 18 10 18 12 17 12 17 12 17 14 15 14 15 14 15 2 14 2 14 17 18 17 18 6 17 6 17 20 21 20 21 6 18 6 18 -24.6702 74.8566 95.5279 -164.9452 -128.5635 -29.0367 -172.4882 -72.6977 68.3221 168.1127 -68.3766 31.4139 73.284 -178.6819 -54.9404 53.0936 -154.6458 -46.6118 -3.4953 104.2595 106.469 -145.7761 -160.3321 -55.5645 -50.3976 54.37 -73.761 27.3304 30.8089 131.9003 -142.1075 109.9363 122.0248 14.0686 68.1057 -31.839 172.3079 72.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.7697663961 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= 2.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00194 0.00256 0.00361 0.00437 0.00486 0.00662 0.00996 0.01236 0.01407 0.01586 0.01776 0.02273 0.03404 0.03564 0.03977 0.04125 0.04344 0.04376 0.04683 0.04840 0.04962 0.05201 0.05532 0.05722 0.06000 0.06073 0.06200 0.06377 0.06818 0.06909 0.06975 0.07141 0.07386 0.08331 0.08542 0.08932 0.09437 0.10365 0.11865 0.13641 0.15710 0.25806 0.46520 0.47900 0.48678 0.49504 0.50092 0.50274 0.51674 0.52472 0.54931 0.55024 0.55059 0.55325 0.55822 0.56472 -6.86879611e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86818 1.82369 3.41167 3.49129 3.28851 1.85562 1.86487 1.82389 3.32686 3.35501 1.84863 1.84991 3.46150 3.45674 1.82411 3.51297 1.82414 1.86440 1.85132 1.85606 1.82581 1.82586 1.85445 1.82391 1.79863 2.10764 2.13735 1.70048 1.83691 1.82825 1.90254 1.83587 1.62160 1.72765 1.83368 1.63015 1.88328 1.92580 1.80336 1.83694 1.79969 1.70293 1.79949 1.93895 1.86005 1.82681 3.04438 2.93858 3.06943 2.98791 3.15028 3.09890 2.92699 2.98903 3.24249 3.18631 3.17495 3.01475 3.04279 3.18281 3.10086 3.26144 -0.38168 1.32995 1.72368 -2.84787 -2.22776 -0.51613 3.09950 -1.30247 1.01220 2.89342 -1.36012 0.52111 1.25869 -3.08499 -1.00883 0.93069 -2.74859 -0.80908 -0.08403 1.93190 1.86518 -2.40207 -2.81745 -0.98409 -0.81886 1.01450 -1.29610 0.51544 0.54096 2.35251 -2.36289 1.95156 2.26761 0.29887 1.21220 -0.51328 3.05559 1.33010 -0.00022 -0.00004 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 0.00002 -0.00021 -0.00019 -0.00006 -0.00013 -0.00013 0.00004 -0.00016 0.00000 -0.00012 -0.00021 -0.00010 -0.00026 -0.00016 0.00013 -0.00004 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00002 0.00019 -0.00015 0.00006 0.00008 -0.00018 0.00007 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00018 0.00004 -0.00006 -0.00015 -0.00002 -0.00009 -0.00002 0.00005 -0.00006 -0.00008 0.00008 -0.00018 -0.00004 -0.00009 -0.00007 -0.00045 0.00004 0.00007 0.00011 0.00018 -0.00000 0.00017 -0.00001 0.00022 0.00004 -0.00006 0.00000 -0.00000 0.00006 -0.00006 0.00001 0.00006 0.00008 -0.00003 -0.00000 0.00000 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00015 0.00014 0.00004 0.00003 0.00000 -0.00002 0.00007 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00008 -0.00004 -0.00001 0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00005 -0.00000 0.00000 -0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00004 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00001 0.00013 0.00007 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00011 0.00008 -0.00000 -0.00006 0.00002 0.00002 0.00010 0.00009 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00008 -0.00010 -0.00003 0.00002 -0.00001 0.00004 0.00008 0.00003 0.00012 0.00007 0.00007 0.00002 -0.00023 -0.00007 -0.00023 -0.00008 -0.00020 -0.00004 0.00005 0.00008 0.00004 0.00006 0.00004 0.00006 -0.00015 -0.00007 -0.00014 -0.00006 0.00009 0.00008 0.00009 0.00009 0.00011 0.00011 0.00014 0.00013 0.00012 0.00004 0.00012 0.00004 -0.00006 -0.00003 -0.00003 -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 -0.00003 0.00000 -0.00005 -0.00000 0.00000 -0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00004 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00001 0.00013 0.00007 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00011 0.00008 -0.00000 -0.00006 0.00002 0.00002 0.00010 0.00009 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00008 -0.00010 -0.00003 0.00002 -0.00001 0.00004 0.00008 0.00003 0.00012 0.00007 0.00007 0.00002 -0.00023 -0.00007 -0.00023 -0.00008 -0.00020 -0.00004 0.00005 0.00008 0.00004 0.00006 0.00004 0.00006 -0.00015 -0.00007 -0.00014 -0.00006 0.00009 0.00008 0.00009 0.00009 0.00011 0.00011 0.00014 0.00013 0.00012 0.00004 0.00012 0.00004 -0.00006 -0.00003 -0.00003 -0.00001 1.86818 1.82369 3.41165 3.49129 3.28846 1.85562 1.86487 1.82389 3.32680 3.35498 1.84863 1.84991 3.46148 3.45670 1.82410 3.51292 1.82413 1.86440 1.85132 1.85606 1.82580 1.82586 1.85445 1.82391 1.79866 2.10764 2.13732 1.70048 1.83691 1.82828 1.90254 1.83590 1.62160 1.72761 1.83369 1.63017 1.88341 1.92587 1.80335 1.83695 1.79968 1.70291 1.79949 1.93906 1.86013 1.82681 3.04432 2.93860 3.06944 2.98800 3.15038 3.09890 2.92696 2.98904 3.24251 3.18630 3.17487 3.01465 3.04276 3.18283 3.10084 3.26148 -0.38160 1.32998 1.72380 -2.84780 -2.22769 -0.51611 3.09927 -1.30254 1.01196 2.89334 -1.36032 0.52106 1.25874 -3.08491 -1.00879 0.93075 -2.74856 -0.80902 -0.08418 1.93183 1.86505 -2.40213 -2.81736 -0.98400 -0.81877 1.01459 -1.29599 0.51555 0.54110 2.35264 -2.36277 1.95160 2.26773 0.29891 1.21214 -0.51332 3.05555 1.33009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000103 0.000696 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.522080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 13 13 16 16 19 19 2 3 4 8 13 11 6 9 15 16 8 10 18 19 12 17 14 15 17 18 20 21 0.9886 0.9651 1.8054 1.8475 1.7402 0.982 0.9868 0.9652 1.7605 1.7754 0.9783 0.9789 1.8317 1.8292 0.9653 1.859 0.9653 0.9866 0.9797 0.9822 0.9662 0.9662 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 6 6 9 8 8 10 4 4 12 2 2 14 6 6 17 10 10 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 8 4 8 8 9 15 15 10 18 18 12 17 17 14 15 15 17 18 18 20 21 21 106.2524 104.5024 103.0539 120.7588 122.4611 97.4303 105.2474 104.7507 109.0073 105.1877 92.9106 98.9872 105.062 93.4008 107.904 110.3401 103.3249 105.2492 103.1144 97.5707 103.1032 111.0939 106.573 104.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 7 5 11 7 1 1 5 1 7 5 11 2 4 6 8 10 15 17 18 2 4 6 8 10 15 17 13 11 16 7 19 13 16 16 13 11 16 7 19 13 16 10 5 1 5 2 4 8 4 10 5 1 5 2 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.4304 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001 168.3683 175.8651 171.1944 180.4979 177.5539 167.7041 171.2589 185.7809 182.5619 181.9113 172.7322 174.3393 182.3615 177.666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 4 4 2 2 3 3 8 8 3 3 4 4 8 8 6 6 9 9 9 9 15 15 8 8 10 10 8 8 18 18 4 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 10 18 10 18 10 18 12 17 12 17 12 17 14 15 14 15 14 15 2 14 2 14 17 18 17 18 6 17 6 17 20 21 20 21 6 18 6 -21.8687 76.2006 98.7594 -163.1712 -127.6413 -29.5719 177.5881 -74.6258 57.9946 165.7807 -77.9289 29.8573 72.1174 -176.7567 -57.8014 53.3245 -157.4827 -46.3568 -4.8148 110.6895 106.8671 -137.6286 -161.428 -56.384 -46.9173 58.1267 -74.2612 29.5327 30.9948 134.7887 -135.3834 111.8161 129.9244 17.1239 69.454 -29.4091 175.0723 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0178100698 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:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5526,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4994,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; 0.000000 0.990743 0.000000 0.962185 1.561709 0.000000 1.793572 2.232725 2.433150 0.000000 4.075866 3.443848 4.939176 3.996566 0.000000 3.741602 3.331717 4.676307 3.443469 0.988223 0.000000 2.798865 3.132209 3.475795 3.441223 4.019832 3.387737 0.000000 1.840592 2.276187 2.504283 2.733363 3.947078 3.394775 0.974929 0.000000 4.536689 3.901305 5.378735 4.707089 0.961770 1.544729 4.017339 4.110010 0.000000 3.165403 3.223305 3.829804 4.026350 3.707901 3.259614 0.976639 1.540863 3.503704 0.000000 2.761233 3.115250 3.401722 0.978331 4.144706 3.503837 3.976442 3.435157 4.928303 4.600584 0.000000 3.160172 3.735359 3.698264 1.531093 4.925478 4.182399 4.071400 3.603372 5.643229 4.842375 0.961991 0.000000 2.668505 1.681589 3.132162 3.456749 2.699138 3.087787 4.132952 3.517239 3.100163 3.872966 4.108836 4.925876 0.000000 3.049420 2.129152 3.414441 3.517563 3.086158 3.511167 4.895743 4.214376 3.660892 4.740030 4.071790 4.953071 0.962279 0.000000 3.009149 2.129952 3.690227 3.453943 1.712301 2.184400 3.901366 3.466897 2.171948 3.600693 3.939696 4.780002 0.987539 1.542085 0.000000 3.654445 3.704863 4.601544 2.960466 2.699473 1.712388 2.765057 2.936201 3.101437 3.090743 2.817195 3.144773 4.184213 4.605059 3.497857 0.000000 3.216306 3.362336 4.124920 2.138290 3.014543 2.115387 3.063820 2.947792 3.630776 3.547458 1.854385 2.239311 4.026721 4.292021 3.478129 0.977137 0.000000 3.205536 3.360474 4.120003 2.941802 3.002629 2.101841 1.793441 2.095663 3.225615 2.189605 3.074686 3.299037 4.051240 4.626037 3.489797 0.981440 1.533341 0.000000 4.361564 4.037292 4.955118 5.382135 3.682170 3.659298 2.793077 3.175023 3.077110 1.817668 5.964751 6.385525 3.969622 4.915908 3.643400 4.190407 4.792020 3.522548 0.000000 5.113612 4.890333 5.658692 6.148809 4.541243 4.458457 3.192688 3.738893 3.871814 2.265964 6.717458 7.051975 4.917191 5.868477 4.604692 4.806693 5.476978 4.083517 0.962396 0.000000 4.704705 4.309157 5.416966 5.452709 3.116001 3.133315 3.113033 3.558535 2.377884 2.219348 5.906242 6.379134 4.036419 4.923484 3.491457 3.825657 4.537091 3.334719 0.962707 1.517660 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0975,.0893,-1.7341;-.6468,.9179,-1.4308;-1.3462,.2396,-2.6514;-2.3432,-.1704,-.47;.6213,1.342,1.7428;.2155,.441,1.7519;.6566,-1.8388,-.7148;.0684,-1.2306,-1.1992;1.5697,1.1841,1.7686;1.5014,-1.3536,-.6463;-2.8835,-.3556,.3242;-3.2733,-1.2174,.1487;.1029,2.2568,-.7431;-.6134,2.8885,-.6254;.3109,1.945,.1705;-.5254,-1.1008,1.6734;-1.4041,-.8515,1.3262;-.065,-1.451,.8806;3.0338,-.4014,-.4248;3.7432,-1.0423,-.5357;3.0181,-.2316,.5227; 1.2761221 0.9182361 0.8735444 -19.13801 -19.12553 -19.12288 -19.12213 -19.12130 -19.11182 -19.11126 -1.02980 -1.02648 -1.01585 -1.01387 -1.00544 -0.99765 -0.98984 -0.54183 -0.54078 -0.53105 -0.52927 -0.52702 -0.52371 -0.51927 -0.43160 -0.42569 -0.41534 -0.40290 -0.39758 -0.38912 -0.37612 -0.33269 -0.32743 -0.32296 -0.32263 -0.31933 -0.31675 -0.31149 0.00405 0.03461 0.05565 0.05950 0.08548 0.08933 0.10563 0.11325 0.11992 0.13068 0.14476 0.14692 0.15258 0.16038 0.16245 0.16805 0.18100 0.18920 0.19462 0.20041 0.20406 0.21217 0.22401 0.23666 0.24845 0.24911 0.25430 0.25689 0.26889 0.28021 0.28340 0.28634 0.29515 0.30209 0.32701 0.35748 0.37023 0.38889 0.41107 0.44410 0.46207 0.47556 0.50884 0.51474 0.51712 0.53994 0.54630 0.56047 0.56340 0.59588 0.60299 0.61649 0.63883 0.64561 0.65584 0.69062 0.90948 0.91564 0.94694 0.95889 0.98091 0.99053 1.00077 1.01019 1.03186 1.03535 1.03984 1.05871 1.06639 1.07065 1.08270 1.08939 1.09352 1.10103 1.10999 1.12355 1.13904 1.21090 1.21569 1.24863 1.25788 1.26779 1.28010 1.30418 1.32281 1.32833 1.35127 1.35612 1.37636 1.39558 1.40099 1.40788 1.42809 1.45153 1.47218 1.48408 1.51545 1.55279 1.57379 1.59840 1.60868 1.61447 1.64461 1.65641 1.69518 1.70862 1.71658 1.73653 1.75561 1.77807 1.80754 1.85253 1.99038 2.02121 2.03372 2.04580 2.06785 2.10581 2.25135 2.26908 2.30601 2.33143 2.34235 2.37052 2.42267 2.47814 2.56648 2.57061 2.60344 2.62673 2.63244 2.68161 2.69414 2.72659 2.74788 2.75356 2.77119 2.78777 2.83710 2.86122 3.06651 3.07049 3.08631 3.09948 3.10203 3.10838 3.11547 3.12579 3.13919 3.14976 3.16501 3.18019 3.18260 3.20734 3.29796 3.30448 3.32401 3.32697 3.34350 3.35672 3.37386 3.66585 3.68532 3.69475 3.72434 3.74186 3.75602 3.78094 3.89381 3.90885 3.92036 3.93424 3.93478 3.95096 3.95565 4.98808 4.99762 5.01448 5.02449 5.04018 5.04639 5.06659 5.36736 5.37877 5.40976 5.41528 5.42467 5.47712 5.49825 5.61101 5.66373 5.67469 5.67938 5.69159 5.73991 5.75780 49.86489 49.88061 49.89103 49.91221 49.93090 49.94410 49.98196 1-A. 2.5396 0.5610 -3.0506 4.0088 -30.1145 -53.3413 -51.2531 -3.7964 14.7960 -0.6109 14.7884 -8.4383 -6.3501 -3.7964 14.7960 -0.6109 71.6646 26.4595 -46.6828 -18.7240 -40.7241 2.4588 -3.8891 4.3978 -4.6557 7.6289 -648.0325 -547.0045 -449.6977 -26.2445 64.9013 -28.9886 -17.5124 58.2386 -7.0291 -169.8078 -194.0103 -207.4495 15.6094 18.9506 -11.8709 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; 0.000000 0.988598 0.000000 0.965056 1.562908 0.000000 1.805379 2.265088 2.443939 0.000000 4.140191 3.526991 5.013555 4.130906 0.000000 3.799056 3.404353 4.739532 3.561179 0.986846 0.000000 2.813098 3.167902 3.472761 3.450708 4.027323 3.401806 0.000000 1.847512 2.283790 2.501709 2.745064 3.937468 3.393921 0.978250 0.000000 4.632369 4.026061 5.481335 4.852521 0.965159 1.551248 4.049459 4.127429 0.000000 3.221289 3.304047 3.879692 4.063436 3.679749 3.231453 0.978929 1.554684 3.499666 0.000000 2.773614 3.128933 3.418327 0.981950 4.257473 3.607877 4.006923 3.465484 5.049322 4.637010 0.000000 3.239542 3.804889 3.754933 1.545512 5.103955 4.369251 4.245139 3.771586 5.844167 5.013613 0.965275 0.000000 2.722732 1.740206 3.202042 3.560104 2.745991 3.129420 4.177285 3.530390 3.192565 3.939268 4.173338 5.036311 0.000000 3.205660 2.264483 3.587321 3.755912 3.163134 3.607546 5.007573 4.308533 3.752168 4.848308 4.263984 5.164545 0.965292 0.000000 3.059587 2.189312 3.750776 3.564417 1.760498 2.226639 3.944533 3.475306 2.266645 3.649339 4.014844 4.911406 0.986598 1.551172 0.000000 3.677805 3.752727 4.623382 2.974651 2.760260 1.775393 2.801936 2.956400 3.183234 3.103563 2.823378 3.265301 4.246199 4.740555 3.569370 0.000000 3.241396 3.406627 4.149578 2.153279 3.110278 2.213836 3.102606 2.977086 3.738684 3.573698 1.858982 2.343260 4.098007 4.457469 3.561410 0.979676 0.000000 3.233240 3.416762 4.141646 2.947963 3.043942 2.139202 1.831744 2.119962 3.294847 2.207673 3.080294 3.437173 4.121670 4.767166 3.564473 0.982184 1.536468 0.000000 4.504676 4.219070 5.123516 5.469310 3.575254 3.542873 2.805283 3.221093 2.965640 1.829230 6.013676 6.553401 4.116729 5.051321 3.725536 4.142906 4.785686 3.495747 0.000000 5.262734 5.059044 5.812802 6.277835 4.489142 4.427355 3.290312 3.837796 3.812927 2.356207 6.830477 7.300359 5.030613 5.973590 4.682100 4.875228 5.566766 4.171607 0.966176 0.000000 4.920857 4.580212 5.651151 5.616679 3.107691 3.098898 3.190102 3.670111 2.361677 2.299540 6.023973 6.602727 4.294109 5.161244 3.698943 3.837651 4.595940 3.370056 0.966201 1.529649 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,.1997,-1.681;-.8134,1.0292,-1.3673;-1.5586,.3793,-2.5777;-2.4181,-.22,-.3697;.8091,1.2378,1.7574;.3951,.3422,1.7403;.6192,-1.7613,-.9238;.0069,-1.1013,-1.3067;1.7605,1.0782,1.7281;1.4739,-1.2936,-.8292;-2.8925,-.4224,.4658;-3.4164,-1.2097,.2724;.0204,2.3617,-.6207;-.6016,3.0672,-.4033;.3076,1.9923,.2479;-.4392,-1.2199,1.6134;-1.3457,-.9663,1.3419;-.0296,-1.5173,.7717;3.0462,-.4261,-.4807;3.8042,-.9499,-.7716;3.1314,-.3856,.4808; 1.2568372 0.8962369 0.8446621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 9.99160990e-01 2.20699436e-01 -1.20019391e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001229982 0.001579394 0.001506949 -0.000400481 -0.000399637 -0.000139836 -0.000591593 0.000748823 -0.002644516 -0.003425162 0.000165423 -0.001581808 0.000888292 -0.002232929 -0.000850814 0.000872104 0.001301394 0.000495585 0.000569713 0.002725720 0.001208491 0.001129764 -0.001204043 -0.002900758 -0.003052309 -0.000156922 0.002320668 -0.002088812 -0.000868171 0.000700757 0.001740949 -0.002283356 0.001685819 0.002468875 0.002883185 -0.000448105 -0.002382796 0.000204381 -0.000425315 0.001272925 -0.002641876 -0.001917065 0.000625301 -0.000172019 0.001500102 0.001180789 -0.000341495 0.002431286 0.001702202 -0.000166425 -0.001709677 -0.001350527 0.001452882 -0.000262069 0.000931365 -0.000056212 -0.002648594 -0.003286474 0.002389141 0.001190740 0.001965892 -0.002927259 0.002488159 0.003425162 0.001722512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357378602250 -535.357378702151 -0.000000099901 -535.357378702098 0.000000000053 -535.357378703452 -0.000000001354 -535.357378703480 -0.000000000029 -535.357378703 5 5.334979196425e+02 -2.031208602725e+03 5.798551097453e+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) PT4361.100S Mon Apr 24 14:57:41 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 -0.778402 0.440480 0.345558 0.408651 -0.742606 0.431949 -0.777846 0.381328 0.308847 0.402152 -0.724271 0.313968 -0.731364 0.313883 0.415085 -0.768920 0.371811 0.378261 -0.635038 0.329408 0.317065 -0.00000 -19.13781 -19.12847 -19.12371 -19.12294 -19.12264 -19.11209 -19.11145 -1.02694 -1.02404 -1.01465 -1.01176 -1.00378 -0.99825 -0.98914 -0.54249 -0.54000 -0.53152 -0.52864 -0.52738 -0.52412 -0.51745 -0.43032 -0.42318 -0.41423 -0.40004 -0.39582 -0.38681 -0.37441 -0.33265 -0.32898 -0.32363 -0.32326 -0.31929 -0.31688 -0.31122 0.00360 0.03357 0.05439 0.05909 0.08460 0.08733 0.10533 0.11274 0.12046 0.12863 0.14402 0.14540 0.15057 0.15817 0.15908 0.17057 0.17901 0.18736 0.19218 0.19996 0.20365 0.20954 0.22250 0.23120 0.24115 0.24512 0.25164 0.25847 0.26525 0.27604 0.27835 0.28460 0.28609 0.29288 0.31897 0.34306 0.36651 0.38188 0.39679 0.44713 0.45869 0.46770 0.50891 0.51309 0.51767 0.53726 0.54646 0.55780 0.56580 0.58533 0.60174 0.60981 0.63268 0.63783 0.64896 0.68231 0.91609 0.92434 0.94971 0.96438 0.98322 0.98725 1.00625 1.01100 1.03008 1.03083 1.03622 1.05480 1.06242 1.07255 1.07724 1.08707 1.09173 1.09556 1.10098 1.10751 1.13433 1.21697 1.21952 1.24919 1.25371 1.26773 1.28122 1.30022 1.31348 1.32038 1.34001 1.35334 1.36021 1.38341 1.38745 1.39901 1.41174 1.44148 1.46075 1.46909 1.50367 1.55366 1.57534 1.59395 1.60384 1.61296 1.64863 1.65104 1.68235 1.69409 1.71442 1.73537 1.76317 1.76972 1.80356 1.84581 1.98424 2.02022 2.03036 2.04433 2.06093 2.10772 2.23506 2.24929 2.29339 2.30835 2.32387 2.34156 2.39145 2.44184 2.54373 2.55931 2.56582 2.57975 2.59305 2.64361 2.68202 2.71092 2.72052 2.73915 2.75931 2.77561 2.80964 2.82661 3.06606 3.07054 3.08357 3.09104 3.10125 3.10286 3.11457 3.12340 3.13675 3.14801 3.16219 3.16669 3.17361 3.19957 3.29157 3.30155 3.31580 3.32211 3.33471 3.34698 3.36182 3.67365 3.68348 3.69027 3.71787 3.73101 3.74125 3.77598 3.89160 3.90130 3.91317 3.91578 3.92499 3.93778 3.94225 4.97862 4.99804 5.00359 5.02001 5.03731 5.04031 5.06224 5.34513 5.37044 5.39600 5.40874 5.41024 5.47308 5.48563 5.60367 5.65055 5.65760 5.67069 5.68755 5.72771 5.74288 49.85925 49.87238 49.88413 49.90404 49.92325 49.93264 49.96342 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 -0.757788 0.428477 0.344794 0.405003 -0.717680 0.409452 -0.788482 0.390231 0.309155 0.407047 -0.734600 0.320585 -0.730211 0.317003 0.405839 -0.759379 0.377748 0.366005 -0.647401 0.335778 0.318424 0.00000 9.22777889e-01 4.28365202e-01 -1.26931852e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3455 1.0888 -3.2263 4.1347 -24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441 18.5406 -9.5952 -8.9454 -4.2452 13.0382 -0.7441 71.9798 34.0284 -45.0011 -20.5598 -41.7531 -6.4179 -4.3416 6.5059 -1.3152 7.5173 -565.9274 -531.2165 -457.3953 -18.6970 49.1452 -33.4691 -9.7100 52.5569 -13.4891 -180.5767 -186.4856 -213.6992 14.1438 13.2789 -15.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3573787 5.659E-9 1.09E-4 -1.3248275,-7.2451141,8.5699415,1.5468342,-13.3451003,-1.5716759 C01 [X(H14O7)] -1.4978588 -0.0000731 -0.6345111 -0.000092123 -0.000094078 0.000088920 0.000157390 0.000122046 -0.000141573 -0.000021706 0.000027830 0.000051839 -0.000011525 -0.000135812 0.000089691 0.000019723 0.000100170 -0.000133462 0.000222664 0.000053261 0.000083459 -0.000053529 -0.000089016 -0.000070644 -0.000008627 0.000010870 -0.000010707 -0.000153282 0.000059143 -0.000194043 0.000179348 0.000029356 -0.000041043 -0.000044059 0.000311329 -0.000018489 0.000001985 -0.000203742 -0.000046389 0.000064806 -0.000054565 0.000122745 -0.000039592 0.000130845 0.000043660 -0.000123154 -0.000077532 0.000036208 -0.000181475 -0.000076824 -0.000180450 -0.000100920 -0.000064752 0.000045821 0.000107435 -0.000056572 0.000095187 -0.000048389 0.000210030 -0.000010044 0.000102020 -0.000165685 0.000042672 0.000023011 -0.000036304 0.000146644 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF139 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; Optimization 7H2O-solo/ CONF139 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/CONF139/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 6 7 7 7 10 11 11 13 13 16 16 19 19 2 3 4 8 13 11 6 9 15 16 8 10 18 19 12 17 14 15 17 18 20 21 0.9886 0.9651 1.8054 1.8475 1.7402 0.982 0.9868 0.9652 1.7605 1.7754 0.9783 0.9789 1.8317 1.8292 0.9653 1.859 0.9653 0.9866 0.9797 0.9822 0.9662 0.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 6 6 9 8 8 10 4 4 12 2 2 14 6 6 17 10 10 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 8 4 8 8 9 15 15 10 18 18 12 17 17 14 15 15 17 18 18 20 21 21 106.2524 104.5024 103.0539 120.7588 122.4611 97.4303 105.2474 104.7507 109.0073 105.1877 92.9106 98.9872 105.062 93.4008 107.904 110.3401 103.3249 105.2492 103.1144 97.5707 103.1032 111.0939 106.573 104.6686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 7 5 11 7 1 1 5 1 7 5 11 7 2 4 6 8 10 15 17 18 2 4 6 8 10 15 17 18 13 11 16 7 19 13 16 16 13 11 16 7 19 13 16 16 10 5 1 5 2 4 8 4 10 5 1 5 2 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.4304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3683 175.8651 171.1944 180.4979 177.5539 167.7041 171.2589 185.7809 182.5619 181.9113 172.7322 174.3393 182.3615 177.666 186.8667 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 4 4 2 2 3 3 8 8 3 3 4 4 8 8 6 6 9 9 9 9 15 15 8 8 10 10 8 8 18 18 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 10 18 10 18 10 18 12 17 12 17 12 17 14 15 14 15 14 15 2 14 2 14 17 18 17 18 6 17 6 17 20 21 20 21 6 18 6 18 -21.8687 76.2006 98.7594 -163.1712 -127.6413 -29.5719 177.5881 -74.6258 57.9946 165.7807 -77.9289 29.8573 72.1174 -176.7567 -57.8014 53.3245 -157.4827 -46.3568 -4.8148 110.6895 106.8671 -137.6286 -161.428 -56.384 -46.9173 58.1267 -74.2612 29.5327 30.9948 134.7887 -135.3834 111.8161 129.9244 17.1239 69.454 -29.4091 175.0723 76.2093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00078 0.00100 0.00147 0.00191 0.00222 0.00262 0.00338 0.00380 0.00463 0.00546 0.00627 0.00682 0.00738 0.00837 0.00903 0.00976 0.01030 0.01041 0.01096 0.01190 0.01254 0.01288 0.01362 0.01390 0.01517 0.01570 0.01609 0.01680 0.01843 0.01863 0.01980 0.02027 0.02068 0.03601 0.04417 0.05507 0.05595 0.06031 0.06293 0.06396 0.08082 0.20072 0.42365 0.42982 0.43966 0.44311 0.45172 0.45493 0.47064 0.47682 0.52295 0.52571 0.52575 0.52605 0.52779 0.53216 Angle between NR and scaled steps= 11.73 degrees. Angle between quadratic step and forces= 79.27 degrees. 1 2 3 4 0.05047364 0.00136458 0.00000116 0.00000000 0.00112877 0.00016849 0.00016848 0.00016848 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86818 1.82369 3.41167 3.49129 3.28851 1.85562 1.86487 1.82389 3.32686 3.35501 1.84863 1.84991 3.46150 3.45674 1.82411 3.51297 1.82414 1.86440 1.85132 1.85606 1.82581 1.82586 1.85445 1.82391 1.79863 2.10764 2.13735 1.70048 1.83691 1.82825 1.90254 1.83587 1.62160 1.72765 1.83368 1.63015 1.88328 1.92580 1.80336 1.83694 1.79969 1.70293 1.79949 1.93895 1.86005 1.82681 3.04438 2.93858 3.06943 2.98791 3.15028 3.09890 2.92699 2.98903 3.24249 3.18631 3.17495 3.01475 3.04279 3.18281 3.10086 3.26144 -0.38168 1.32995 1.72368 -2.84787 -2.22776 -0.51613 3.09950 -1.30247 1.01220 2.89342 -1.36012 0.52111 1.25869 -3.08499 -1.00883 0.93069 -2.74859 -0.80908 -0.08403 1.93190 1.86518 -2.40207 -2.81745 -0.98409 -0.81886 1.01450 -1.29610 0.51544 0.54096 2.35251 -2.36289 1.95156 2.26761 0.29887 1.21220 -0.51328 3.05559 1.33010 -0.00022 -0.00004 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 0.00002 -0.00021 -0.00019 -0.00006 -0.00013 -0.00013 0.00004 -0.00016 0.00000 -0.00012 -0.00021 -0.00010 -0.00026 -0.00016 0.00013 -0.00004 -0.00003 0.00002 0.00005 0.00002 -0.00003 0.00002 0.00019 -0.00015 0.00006 0.00008 -0.00018 0.00007 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00018 0.00004 -0.00006 -0.00015 -0.00002 -0.00009 -0.00002 0.00005 -0.00006 -0.00008 0.00008 -0.00018 -0.00004 -0.00009 -0.00007 -0.00045 0.00004 0.00007 0.00011 0.00018 -0.00000 0.00017 -0.00001 0.00022 0.00004 -0.00006 0.00000 -0.00000 0.00006 -0.00006 0.00001 0.00006 0.00008 -0.00003 -0.00000 0.00000 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00015 0.00014 0.00004 0.00003 0.00000 -0.00002 0.00007 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00008 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 -0.00003 -0.00025 -0.00353 0.00093 -0.00010 0.00097 -0.00009 -0.01151 -0.01687 0.00011 -0.00070 -0.01043 0.01127 -0.00042 -0.00960 -0.00027 0.00078 -0.00009 0.00024 -0.00030 0.00011 0.00038 -0.01252 0.00584 -0.00296 -0.00284 0.01133 -0.00590 0.01467 -0.04157 0.00404 0.00364 0.02994 0.00127 0.00010 0.02231 0.00136 -0.01312 0.00118 -0.00388 -0.02624 0.00201 0.00987 0.04107 -0.00170 -0.01228 -0.00036 0.00501 0.01349 0.01899 0.00336 0.00706 0.00110 0.00657 -0.00149 -0.03177 -0.01579 0.03182 0.01327 -0.00685 0.00830 -0.01606 0.01520 -0.00649 0.02478 -0.00656 0.02471 -0.06220 -0.03787 -0.05090 -0.02657 -0.05536 -0.03104 0.03354 0.02723 0.04173 0.03542 0.03329 0.02698 -0.07227 -0.07376 -0.09097 -0.09246 0.10475 0.09946 0.05576 0.05046 0.00469 -0.00436 0.01004 0.00099 0.04723 0.02140 0.02637 0.00054 -0.01131 0.01556 -0.00731 0.01956 -0.00044 -0.00003 -0.00023 -0.00351 0.00098 -0.00007 0.00090 -0.00009 -0.01157 -0.01694 0.00014 -0.00070 -0.01043 0.01127 -0.00042 -0.00957 -0.00027 0.00072 -0.00006 0.00023 -0.00030 0.00011 0.00037 -0.01259 0.00589 -0.00293 -0.00287 0.01130 -0.00573 0.01393 -0.04146 0.00384 0.00340 0.02980 0.00123 -0.00007 0.02236 0.00160 -0.01346 0.00120 -0.00408 -0.02630 0.00207 0.00974 0.04094 -0.00197 -0.01246 -0.00053 0.00432 0.01352 0.01897 0.00273 0.00687 0.00125 0.00665 -0.00139 -0.03154 -0.01550 0.03173 0.01304 -0.00704 0.00838 -0.01602 0.01526 -0.00653 0.02475 -0.00655 0.02473 -0.06212 -0.03781 -0.05093 -0.02661 -0.05536 -0.03105 0.03354 0.02711 0.04168 0.03524 0.03327 0.02684 -0.07217 -0.07384 -0.09095 -0.09262 0.10481 0.09944 0.05595 0.05057 0.00487 -0.00437 0.01020 0.00095 0.04755 0.02150 0.02628 0.00022 -0.01141 0.01557 -0.00734 0.01964 1.86774 1.82367 3.41145 3.48779 3.28949 1.85555 1.86577 1.82379 3.31529 3.33807 1.84876 1.84921 3.45106 3.46802 1.82369 3.50339 1.82387 1.86512 1.85126 1.85629 1.82551 1.82597 1.85482 1.81132 1.80452 2.10471 2.13448 1.71178 1.83119 1.84217 1.86107 1.83971 1.62499 1.75746 1.83490 1.63008 1.90564 1.92740 1.78990 1.83814 1.79561 1.67663 1.80156 1.94870 1.90099 1.82484 3.03193 2.93806 3.07375 3.00143 3.16926 3.10163 2.93385 2.99028 3.24914 3.18491 3.14341 2.99924 3.07453 3.19585 3.09382 3.26982 -0.39770 1.34521 1.71715 -2.82312 -2.23431 -0.49140 3.03737 -1.34027 0.96127 2.86681 -1.41548 0.49006 1.29223 -3.05788 -0.96715 0.96593 -2.71532 -0.78224 -0.15620 1.85806 1.77424 -2.49469 -2.71264 -0.88465 -0.76291 1.06508 -1.29123 0.51107 0.55116 2.35346 -2.31533 1.97305 2.29388 0.29909 1.20079 -0.49771 3.04824 1.34974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000447 0.000103 0.216226 0.050200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.876236e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.5066758830 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) -0.0172680241 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988598 0.000000 0.965056 1.562908 0.000000 1.805379 2.265088 2.443939 0.000000 4.140191 3.526991 5.013555 4.130906 0.000000 3.799056 3.404353 4.739532 3.561179 0.986846 0.000000 2.813098 3.167902 3.472761 3.450708 4.027323 3.401806 0.000000 1.847512 2.283790 2.501709 2.745064 3.937468 3.393921 0.978250 0.000000 4.632369 4.026061 5.481335 4.852521 0.965159 1.551248 4.049459 4.127429 0.000000 3.221289 3.304047 3.879692 4.063436 3.679749 3.231453 0.978929 1.554684 3.499666 0.000000 2.773614 3.128933 3.418327 0.981950 4.257473 3.607877 4.006923 3.465484 5.049322 4.637010 0.000000 3.239542 3.804889 3.754933 1.545512 5.103955 4.369251 4.245139 3.771586 5.844167 5.013613 0.965275 0.000000 2.722732 1.740206 3.202042 3.560104 2.745991 3.129420 4.177285 3.530390 3.192565 3.939268 4.173338 5.036311 0.000000 3.205660 2.264483 3.587321 3.755912 3.163134 3.607546 5.007573 4.308533 3.752168 4.848308 4.263984 5.164545 0.965292 0.000000 3.059587 2.189312 3.750776 3.564417 1.760498 2.226639 3.944533 3.475306 2.266645 3.649339 4.014844 4.911406 0.986598 1.551172 0.000000 3.677805 3.752727 4.623382 2.974651 2.760260 1.775393 2.801936 2.956400 3.183234 3.103563 2.823378 3.265301 4.246199 4.740555 3.569370 0.000000 3.241396 3.406627 4.149578 2.153279 3.110278 2.213836 3.102606 2.977086 3.738684 3.573698 1.858982 2.343260 4.098007 4.457469 3.561410 0.979676 0.000000 3.233240 3.416762 4.141646 2.947963 3.043942 2.139202 1.831744 2.119962 3.294847 2.207673 3.080294 3.437173 4.121670 4.767166 3.564473 0.982184 1.536468 0.000000 4.504676 4.219070 5.123516 5.469310 3.575254 3.542873 2.805283 3.221093 2.965640 1.829230 6.013676 6.553401 4.116729 5.051321 3.725536 4.142906 4.785686 3.495747 0.000000 5.262734 5.059044 5.812802 6.277835 4.489142 4.427355 3.290312 3.837796 3.812927 2.356207 6.830477 7.300359 5.030613 5.973590 4.682100 4.875228 5.566766 4.171607 0.966176 0.000000 4.920857 4.580212 5.651151 5.616679 3.107691 3.098898 3.190102 3.670111 2.361677 2.299540 6.023973 6.602727 4.294109 5.161244 3.698943 3.837651 4.595940 3.370056 0.966201 1.529649 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,.1997,-1.681;-.8134,1.0292,-1.3673;-1.5586,.3793,-2.5777;-2.4181,-.22,-.3697;.8091,1.2378,1.7574;.3951,.3422,1.7403;.6192,-1.7613,-.9238;.0069,-1.1013,-1.3067;1.7605,1.0782,1.7281;1.4739,-1.2936,-.8292;-2.8925,-.4224,.4658;-3.4164,-1.2097,.2724;.0204,2.3617,-.6207;-.6016,3.0672,-.4033;.3076,1.9923,.2479;-.4392,-1.2199,1.6134;-1.3457,-.9663,1.3419;-.0296,-1.5173,.7717;3.0462,-.4261,-.4807;3.8042,-.9499,-.7716;3.1314,-.3856,.4808; 1.2568372 0.8962369 0.8446621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357378703475 -535.357378703 1 5.334979415892e+02 -2.031208600056e+03 5.798550851296e+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= 2.96D+01 1.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.10D+00 1.44D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.43D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.12D-05 5.15D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.76D-08 2.34D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.16D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.356 1.233 73.516 1.286 -0.319 74.347 72.180 0.500 68.083 1.135 -0.068 69.323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1758.600S Mon Apr 24 15:01:21 2023 -19.13781 -19.12847 -19.12371 -19.12294 -19.12264 -19.11209 -19.11145 -1.02694 -1.02404 -1.01465 -1.01176 -1.00378 -0.99825 -0.98914 -0.54249 -0.54000 -0.53152 -0.52864 -0.52738 -0.52412 -0.51745 -0.43032 -0.42318 -0.41423 -0.40004 -0.39582 -0.38681 -0.37441 -0.33265 -0.32898 -0.32363 -0.32326 -0.31929 -0.31688 -0.31122 0.00360 0.03357 0.05439 0.05909 0.08460 0.08733 0.10533 0.11274 0.12046 0.12863 0.14402 0.14540 0.15057 0.15817 0.15908 0.17057 0.17901 0.18736 0.19218 0.19996 0.20365 0.20954 0.22250 0.23120 0.24115 0.24512 0.25164 0.25847 0.26525 0.27604 0.27835 0.28460 0.28609 0.29288 0.31897 0.34306 0.36651 0.38188 0.39679 0.44713 0.45869 0.46770 0.50891 0.51309 0.51767 0.53726 0.54646 0.55780 0.56580 0.58533 0.60174 0.60981 0.63268 0.63783 0.64896 0.68231 0.91609 0.92434 0.94971 0.96438 0.98322 0.98725 1.00625 1.01100 1.03008 1.03083 1.03622 1.05480 1.06242 1.07255 1.07724 1.08707 1.09173 1.09556 1.10098 1.10751 1.13433 1.21697 1.21952 1.24919 1.25371 1.26773 1.28122 1.30022 1.31348 1.32038 1.34001 1.35334 1.36021 1.38341 1.38745 1.39901 1.41174 1.44148 1.46075 1.46909 1.50367 1.55366 1.57534 1.59395 1.60384 1.61296 1.64863 1.65104 1.68235 1.69409 1.71442 1.73537 1.76317 1.76972 1.80356 1.84581 1.98424 2.02022 2.03036 2.04433 2.06093 2.10772 2.23506 2.24929 2.29339 2.30835 2.32387 2.34156 2.39145 2.44184 2.54372 2.55931 2.56582 2.57975 2.59305 2.64361 2.68202 2.71092 2.72052 2.73915 2.75931 2.77561 2.80964 2.82661 3.06606 3.07054 3.08357 3.09104 3.10125 3.10286 3.11457 3.12340 3.13675 3.14801 3.16219 3.16669 3.17360 3.19957 3.29157 3.30155 3.31580 3.32211 3.33471 3.34698 3.36182 3.67365 3.68348 3.69027 3.71787 3.73101 3.74125 3.77598 3.89160 3.90130 3.91317 3.91578 3.92499 3.93778 3.94225 4.97862 4.99804 5.00359 5.02001 5.03730 5.04031 5.06224 5.34513 5.37044 5.39600 5.40874 5.41024 5.47308 5.48563 5.60367 5.65055 5.65760 5.67069 5.68755 5.72771 5.74288 49.85924 49.87238 49.88413 49.90404 49.92325 49.93264 49.96342 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 -0.757789 0.428477 0.344794 0.405003 -0.717680 0.409452 -0.788482 0.390231 0.309155 0.407047 -0.734599 0.320585 -0.730211 0.317003 0.405839 -0.759380 0.377748 0.366005 -0.647401 0.335778 0.318424 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.015482 0.000927 0.008796 -0.009011 -0.007369 -0.015626 0.006801 -0.00000 9.22778002e-01 4.28365824e-01 -1.26931896e+00 7.73561781e+01 1.23344302e+00 7.35163884e+01 1.28555713e+00 -3.18977608e-01 7.43466131e+01 -27.8339 -0.0010 -0.0008 -0.0005 11.8751 13.9729 25.7823 41.4079 47.5759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5171 39.3984 47.4325 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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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; 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/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.5066758830 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) -0.0172680241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988598 0.000000 0.965056 1.562908 0.000000 1.805379 2.265088 2.443939 0.000000 4.140191 3.526991 5.013555 4.130906 0.000000 3.799056 3.404353 4.739532 3.561179 0.986846 0.000000 2.813098 3.167902 3.472761 3.450708 4.027323 3.401806 0.000000 1.847512 2.283790 2.501709 2.745064 3.937468 3.393921 0.978250 0.000000 4.632369 4.026061 5.481335 4.852521 0.965159 1.551248 4.049459 4.127429 0.000000 3.221289 3.304047 3.879692 4.063436 3.679749 3.231453 0.978929 1.554684 3.499666 0.000000 2.773614 3.128933 3.418327 0.981950 4.257473 3.607877 4.006923 3.465484 5.049322 4.637010 0.000000 3.239542 3.804889 3.754933 1.545512 5.103955 4.369251 4.245139 3.771586 5.844167 5.013613 0.965275 0.000000 2.722732 1.740206 3.202042 3.560104 2.745991 3.129420 4.177285 3.530390 3.192565 3.939268 4.173338 5.036311 0.000000 3.205660 2.264483 3.587321 3.755912 3.163134 3.607546 5.007573 4.308533 3.752168 4.848308 4.263984 5.164545 0.965292 0.000000 3.059587 2.189312 3.750776 3.564417 1.760498 2.226639 3.944533 3.475306 2.266645 3.649339 4.014844 4.911406 0.986598 1.551172 0.000000 3.677805 3.752727 4.623382 2.974651 2.760260 1.775393 2.801936 2.956400 3.183234 3.103563 2.823378 3.265301 4.246199 4.740555 3.569370 0.000000 3.241396 3.406627 4.149578 2.153279 3.110278 2.213836 3.102606 2.977086 3.738684 3.573698 1.858982 2.343260 4.098007 4.457469 3.561410 0.979676 0.000000 3.233240 3.416762 4.141646 2.947963 3.043942 2.139202 1.831744 2.119962 3.294847 2.207673 3.080294 3.437173 4.121670 4.767166 3.564473 0.982184 1.536468 0.000000 4.504676 4.219070 5.123516 5.469310 3.575254 3.542873 2.805283 3.221093 2.965640 1.829230 6.013676 6.553401 4.116729 5.051321 3.725536 4.142906 4.785686 3.495747 0.000000 5.262734 5.059044 5.812802 6.277835 4.489142 4.427355 3.290312 3.837796 3.812927 2.356207 6.830477 7.300359 5.030613 5.973590 4.682100 4.875228 5.566766 4.171607 0.966176 0.000000 4.920857 4.580212 5.651151 5.616679 3.107691 3.098898 3.190102 3.670111 2.361677 2.299540 6.023973 6.602727 4.294109 5.161244 3.698943 3.837651 4.595940 3.370056 0.966201 1.529649 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,.1997,-1.681;-.8134,1.0292,-1.3673;-1.5586,.3793,-2.5777;-2.4181,-.22,-.3697;.8091,1.2378,1.7574;.3951,.3422,1.7403;.6192,-1.7613,-.9238;.0069,-1.1013,-1.3067;1.7605,1.0782,1.7281;1.4739,-1.2936,-.8292;-2.8925,-.4224,.4658;-3.4164,-1.2097,.2724;.0204,2.3617,-.6207;-.6016,3.0672,-.4033;.3076,1.9923,.2479;-.4392,-1.2199,1.6134;-1.3457,-.9663,1.3419;-.0296,-1.5173,.7717;3.0462,-.4261,-.4807;3.8042,-.9499,-.7716;3.1314,-.3856,.4808; 1.2568372 0.8962369 0.8446621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357378703471 -535.357378703 1 5.334979091714e+02 -2.031208590793e+03 5.798551082838e+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. PT46.700S Mon Apr 24 15:01:27 2023 -19.13781 -19.12847 -19.12371 -19.12294 -19.12264 -19.11209 -19.11145 -1.02694 -1.02404 -1.01465 -1.01176 -1.00378 -0.99825 -0.98914 -0.54249 -0.54000 -0.53152 -0.52864 -0.52738 -0.52412 -0.51745 -0.43032 -0.42318 -0.41423 -0.40004 -0.39582 -0.38681 -0.37441 -0.33265 -0.32898 -0.32363 -0.32326 -0.31929 -0.31688 -0.31122 0.00360 0.03357 0.05439 0.05909 0.08460 0.08733 0.10533 0.11274 0.12046 0.12863 0.14402 0.14540 0.15057 0.15817 0.15908 0.17057 0.17901 0.18736 0.19218 0.19996 0.20365 0.20954 0.22250 0.23120 0.24115 0.24512 0.25164 0.25847 0.26525 0.27604 0.27835 0.28460 0.28609 0.29288 0.31897 0.34306 0.36651 0.38188 0.39679 0.44713 0.45869 0.46770 0.50891 0.51309 0.51767 0.53726 0.54646 0.55780 0.56580 0.58533 0.60174 0.60981 0.63268 0.63783 0.64896 0.68231 0.91609 0.92434 0.94971 0.96438 0.98322 0.98725 1.00625 1.01100 1.03008 1.03083 1.03622 1.05480 1.06242 1.07255 1.07724 1.08707 1.09173 1.09556 1.10098 1.10751 1.13433 1.21697 1.21952 1.24919 1.25371 1.26773 1.28122 1.30022 1.31348 1.32038 1.34001 1.35334 1.36021 1.38341 1.38745 1.39901 1.41174 1.44148 1.46075 1.46909 1.50367 1.55366 1.57534 1.59395 1.60384 1.61296 1.64863 1.65104 1.68235 1.69409 1.71442 1.73537 1.76317 1.76972 1.80356 1.84581 1.98424 2.02022 2.03036 2.04433 2.06093 2.10772 2.23506 2.24929 2.29339 2.30835 2.32387 2.34156 2.39145 2.44184 2.54373 2.55931 2.56582 2.57975 2.59305 2.64361 2.68202 2.71092 2.72052 2.73915 2.75931 2.77561 2.80964 2.82661 3.06606 3.07054 3.08357 3.09104 3.10125 3.10286 3.11457 3.12340 3.13675 3.14801 3.16219 3.16669 3.17361 3.19957 3.29157 3.30155 3.31580 3.32211 3.33471 3.34698 3.36182 3.67365 3.68348 3.69027 3.71787 3.73101 3.74125 3.77598 3.89160 3.90130 3.91317 3.91578 3.92499 3.93778 3.94225 4.97862 4.99804 5.00359 5.02001 5.03731 5.04031 5.06224 5.34513 5.37044 5.39600 5.40874 5.41024 5.47308 5.48563 5.60367 5.65055 5.65760 5.67069 5.68755 5.72771 5.74288 49.85925 49.87238 49.88413 49.90404 49.92326 49.93264 49.96342 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 -0.757788 0.428477 0.344794 0.405003 -0.717679 0.409452 -0.788482 0.390231 0.309155 0.407047 -0.734600 0.320586 -0.730211 0.317003 0.405839 -0.759379 0.377748 0.366005 -0.647400 0.335777 0.318424 -0.00000 2.3455 1.0888 -3.2263 4.1347 -24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441 18.5406 -9.5952 -8.9454 -4.2452 13.0382 -0.7441 71.9798 34.0284 -45.0011 -20.5598 -41.7531 -6.4179 -4.3416 6.5059 -1.3152 7.5173 -565.9275 -531.2165 -457.3954 -18.6970 49.1452 -33.4690 -9.7100 52.5569 -13.4891 -180.5768 -186.4856 -213.6992 14.1438 13.2789 -15.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF139water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3573787 RMSD=6.952e-09 Dipole=-1.4978584,-0.0000729,-0.6345108 Quadrupole=-1.3248289,-7.2451122,8.5699411,1.5468346,-13.3450984,-1.5716768 PG=C01 [X(H14O7)] 0 0.1908963457 0.5443852299 -2.0411674754 0 -0.1294031195 -0.3717085665 -1.8527334674 0 -0.0412565987 0.7280850908 -2.9596952664 0 1.9157886848 0.5388262013 -1.5081476376 0 0.1017294555 -1.8259386203 1.3521779042 0 0.5664639787 -0.9586487677 1.4276461273 0 -0.7161056257 1.9513452475 0.2196572703 0 -0.4917886302 1.5234640389 -0.6309738815 0 -0.6926408076 -1.7361501411 1.8929610737 0 -1.452050816 1.4208159028 0.5873869321 0 2.7786533625 0.4553936206 -1.0469206947 0 3.2290375418 1.2946474567 -1.2036481308 0 -0.6287468984 -1.9417184899 -1.2923383232 0 -0.0900878855 -2.6307488561 -1.7008374151 0 -0.3669710331 -1.9374825146 -0.3411118471 0 1.4208859625 0.5976199233 1.4244555567 0 2.0077243041 0.5274146282 0.643137503 0 0.6791472474 1.1517999556 1.0967458059 0 -2.7159039513 0.3743946282 1.395942342 0 -3.4327921001 0.9118017793 1.7575499969 0 -2.2926122666 -0.0211284124 2.1692018379 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; 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/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.5066758830 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) -0.0172680241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988598 0.000000 0.965056 1.562908 0.000000 1.805379 2.265088 2.443939 0.000000 4.140191 3.526991 5.013555 4.130906 0.000000 3.799056 3.404353 4.739532 3.561179 0.986846 0.000000 2.813098 3.167902 3.472761 3.450708 4.027323 3.401806 0.000000 1.847512 2.283790 2.501709 2.745064 3.937468 3.393921 0.978250 0.000000 4.632369 4.026061 5.481335 4.852521 0.965159 1.551248 4.049459 4.127429 0.000000 3.221289 3.304047 3.879692 4.063436 3.679749 3.231453 0.978929 1.554684 3.499666 0.000000 2.773614 3.128933 3.418327 0.981950 4.257473 3.607877 4.006923 3.465484 5.049322 4.637010 0.000000 3.239542 3.804889 3.754933 1.545512 5.103955 4.369251 4.245139 3.771586 5.844167 5.013613 0.965275 0.000000 2.722732 1.740206 3.202042 3.560104 2.745991 3.129420 4.177285 3.530390 3.192565 3.939268 4.173338 5.036311 0.000000 3.205660 2.264483 3.587321 3.755912 3.163134 3.607546 5.007573 4.308533 3.752168 4.848308 4.263984 5.164545 0.965292 0.000000 3.059587 2.189312 3.750776 3.564417 1.760498 2.226639 3.944533 3.475306 2.266645 3.649339 4.014844 4.911406 0.986598 1.551172 0.000000 3.677805 3.752727 4.623382 2.974651 2.760260 1.775393 2.801936 2.956400 3.183234 3.103563 2.823378 3.265301 4.246199 4.740555 3.569370 0.000000 3.241396 3.406627 4.149578 2.153279 3.110278 2.213836 3.102606 2.977086 3.738684 3.573698 1.858982 2.343260 4.098007 4.457469 3.561410 0.979676 0.000000 3.233240 3.416762 4.141646 2.947963 3.043942 2.139202 1.831744 2.119962 3.294847 2.207673 3.080294 3.437173 4.121670 4.767166 3.564473 0.982184 1.536468 0.000000 4.504676 4.219070 5.123516 5.469310 3.575254 3.542873 2.805283 3.221093 2.965640 1.829230 6.013676 6.553401 4.116729 5.051321 3.725536 4.142906 4.785686 3.495747 0.000000 5.262734 5.059044 5.812802 6.277835 4.489142 4.427355 3.290312 3.837796 3.812927 2.356207 6.830477 7.300359 5.030613 5.973590 4.682100 4.875228 5.566766 4.171607 0.966176 0.000000 4.920857 4.580212 5.651151 5.616679 3.107691 3.098898 3.190102 3.670111 2.361677 2.299540 6.023973 6.602727 4.294109 5.161244 3.698943 3.837651 4.595940 3.370056 0.966201 1.529649 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,.1997,-1.681;-.8134,1.0292,-1.3673;-1.5586,.3793,-2.5777;-2.4181,-.22,-.3697;.8091,1.2378,1.7574;.3951,.3422,1.7403;.6192,-1.7613,-.9238;.0069,-1.1013,-1.3067;1.7605,1.0782,1.7281;1.4739,-1.2936,-.8292;-2.8925,-.4224,.4658;-3.4164,-1.2097,.2724;.0204,2.3617,-.6207;-.6016,3.0672,-.4033;.3076,1.9923,.2479;-.4392,-1.2199,1.6134;-1.3457,-.9663,1.3419;-.0296,-1.5173,.7717;3.0462,-.4261,-.4807;3.8042,-.9499,-.7716;3.1314,-.3856,.4808; 1.2568372 0.8962369 0.8446621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357378703471 -535.357378703 1 5.334979091714e+02 -2.031208590793e+03 5.798551082838e+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 7.6882 161.27 0.0279 0.000 35 36 0.69388 -535.074841964 2 Singlet-A 7.8192 158.56 0.0646 0.000 31 36 0.16012 33 36 -0.13909 34 36 0.65721 3 Singlet-A 7.8883 157.17 0.0231 0.000 31 36 -0.44367 32 36 0.11277 33 36 0.45159 34 36 0.22458 4 Singlet-A 7.9389 156.17 0.0587 0.000 31 36 0.48022 32 36 0.27214 33 36 0.38427 33 37 0.14808 5 Singlet-A 7.9928 155.12 0.0378 0.000 29 36 -0.18792 30 36 0.10791 31 36 -0.10618 32 36 0.57171 33 36 -0.24696 33 37 -0.13080 6 Singlet-A 8.0845 153.36 0.1245 0.000 29 36 0.62599 29 37 -0.21877 32 36 0.20140 7 Singlet-A 8.1650 151.85 0.1189 0.000 30 36 0.66117 30 37 0.17338 8 Singlet-A 8.5910 144.32 0.0019 0.000 35 37 0.69854 9 Singlet-A 8.7366 141.91 0.0127 0.000 33 36 -0.22503 33 37 0.58851 33 38 -0.16983 34 37 -0.14532 10 Singlet-A 8.7442 141.79 0.0009 0.000 33 37 0.11688 34 37 0.67795 11 Singlet-A 8.8866 139.52 0.0228 0.000 31 37 -0.28395 32 36 -0.11895 32 37 0.55212 32 38 0.10747 33 37 0.14774 33 38 0.11769 12 Singlet-A 8.9021 139.28 0.0099 0.000 31 37 0.61184 32 37 0.26935 13 Singlet-A 9.0105 137.60 0.0514 0.000 30 36 -0.18996 30 37 0.61322 30 39 0.11243 32 37 0.10484 32 38 0.17915 14 Singlet-A 9.1035 136.19 0.0020 0.000 29 36 0.24579 29 37 0.62227 15 Singlet-A 9.1629 135.31 0.0308 0.000 35 38 0.65824 35 41 -0.11670 16 Singlet-A 9.2334 134.28 0.0248 0.000 28 36 0.18943 32 38 -0.15525 34 38 -0.18086 35 39 0.60142 17 Singlet-A 9.2632 133.85 0.0039 0.000 28 36 -0.19731 30 37 -0.11624 32 37 -0.21869 32 38 0.45143 33 38 0.26837 34 38 -0.17741 35 39 0.16841 18 Singlet-A 9.3146 133.11 0.0392 0.000 28 36 0.21538 32 37 -0.11220 32 38 -0.15757 33 37 0.19270 33 38 0.45969 33 39 0.29316 34 39 0.16953 19 Singlet-A 9.3436 132.69 0.0001 0.000 28 36 -0.16824 31 38 0.18580 33 38 0.10448 33 39 0.12480 34 38 0.56072 35 39 0.22836 20 Singlet-A 9.3887 132.06 0.0128 0.000 28 36 0.25208 31 38 -0.15946 32 38 0.19015 33 39 -0.12852 34 38 0.18803 34 39 0.49249 35 39 0.11587 PT1507S Mon Apr 24 15:04:37 2023 -19.13781 -19.12847 -19.12371 -19.12294 -19.12264 -19.11209 -19.11145 -1.02694 -1.02404 -1.01465 -1.01176 -1.00378 -0.99825 -0.98914 -0.54249 -0.54000 -0.53152 -0.52864 -0.52738 -0.52412 -0.51745 -0.43032 -0.42318 -0.41423 -0.40004 -0.39582 -0.38681 -0.37441 -0.33265 -0.32898 -0.32363 -0.32326 -0.31929 -0.31688 -0.31122 0.00360 0.03357 0.05439 0.05909 0.08460 0.08733 0.10533 0.11274 0.12046 0.12863 0.14402 0.14540 0.15057 0.15817 0.15908 0.17057 0.17901 0.18736 0.19218 0.19996 0.20365 0.20954 0.22250 0.23120 0.24115 0.24512 0.25164 0.25847 0.26525 0.27604 0.27835 0.28460 0.28609 0.29288 0.31897 0.34306 0.36651 0.38188 0.39679 0.44713 0.45869 0.46770 0.50891 0.51309 0.51767 0.53726 0.54646 0.55780 0.56580 0.58533 0.60174 0.60981 0.63268 0.63783 0.64896 0.68231 0.91609 0.92434 0.94971 0.96438 0.98322 0.98725 1.00625 1.01100 1.03008 1.03083 1.03622 1.05480 1.06242 1.07255 1.07724 1.08707 1.09173 1.09556 1.10098 1.10751 1.13433 1.21697 1.21952 1.24919 1.25371 1.26773 1.28122 1.30022 1.31348 1.32038 1.34001 1.35334 1.36021 1.38341 1.38745 1.39901 1.41174 1.44148 1.46075 1.46909 1.50367 1.55366 1.57534 1.59395 1.60384 1.61296 1.64863 1.65104 1.68235 1.69409 1.71442 1.73537 1.76317 1.76972 1.80356 1.84581 1.98424 2.02022 2.03036 2.04433 2.06093 2.10772 2.23506 2.24929 2.29339 2.30835 2.32387 2.34156 2.39145 2.44184 2.54373 2.55931 2.56582 2.57975 2.59305 2.64361 2.68202 2.71092 2.72052 2.73915 2.75931 2.77561 2.80964 2.82661 3.06606 3.07054 3.08357 3.09104 3.10125 3.10286 3.11457 3.12340 3.13675 3.14801 3.16219 3.16669 3.17361 3.19957 3.29157 3.30155 3.31580 3.32211 3.33471 3.34698 3.36182 3.67365 3.68348 3.69027 3.71787 3.73101 3.74125 3.77598 3.89160 3.90130 3.91317 3.91578 3.92499 3.93778 3.94225 4.97862 4.99804 5.00359 5.02001 5.03731 5.04031 5.06224 5.34513 5.37044 5.39600 5.40874 5.41024 5.47308 5.48563 5.60367 5.65055 5.65760 5.67069 5.68755 5.72771 5.74288 49.85925 49.87238 49.88413 49.90404 49.92326 49.93264 49.96342 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 -0.757788 0.428477 0.344794 0.405003 -0.717679 0.409452 -0.788482 0.390231 0.309155 0.407047 -0.734600 0.320586 -0.730211 0.317003 0.405839 -0.759379 0.377748 0.366005 -0.647400 0.335777 0.318424 -0.00000 2.3455 1.0888 -3.2263 4.1347 -24.4152 -52.5510 -51.9012 -4.2452 13.0382 -0.7441 18.5406 -9.5952 -8.9454 -4.2452 13.0382 -0.7441 71.9798 34.0284 -45.0011 -20.5598 -41.7531 -6.4179 -4.3416 6.5059 -1.3152 7.5173 -565.9275 -531.2165 -457.3954 -18.6970 49.1452 -33.4690 -9.7100 52.5569 -13.4891 -180.5768 -186.4856 -213.6992 14.1438 13.2789 -15.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3573787 RMSD=6.952e-09 PG=C01 [X(H14O7)] 0 0.1908963457 0.5443852299 -2.0411674754 0 -0.1294031195 -0.3717085665 -1.8527334674 0 -0.0412565987 0.7280850908 -2.9596952664 0 1.9157886848 0.5388262013 -1.5081476376 0 0.1017294555 -1.8259386203 1.3521779042 0 0.5664639787 -0.9586487677 1.4276461273 0 -0.7161056257 1.9513452475 0.2196572703 0 -0.4917886302 1.5234640389 -0.6309738815 0 -0.6926408076 -1.7361501411 1.8929610737 0 -1.452050816 1.4208159028 0.5873869321 0 2.7786533625 0.4553936206 -1.0469206947 0 3.2290375418 1.2946474567 -1.2036481308 0 -0.6287468984 -1.9417184899 -1.2923383232 0 -0.0900878855 -2.6307488561 -1.7008374151 0 -0.3669710331 -1.9374825146 -0.3411118471 0 1.4208859625 0.5976199233 1.4244555567 0 2.0077243041 0.5274146282 0.643137503 0 0.6791472474 1.1517999556 1.0967458059 0 -2.7159039513 0.3743946282 1.395942342 0 -3.4327921001 0.9118017793 1.7575499969 0 -2.2926122666 -0.0211284124 2.1692018379 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:.1909,.5444,-2.0412;-.1294,-.3717,-1.8527;-.0413,.7281,-2.9597;1.9158,.5388,-1.5081;.1017,-1.8259,1.3522;.5665,-.9586,1.4276;-.7161,1.9513,.2197;-.4918,1.5235,-.631;-.6926,-1.7362,1.893;-1.4521,1.4208,.5874;2.7787,.4554,-1.0469;3.229,1.2946,-1.2036;-.6287,-1.9417,-1.2923;-.0901,-2.6307,-1.7008;-.367,-1.9375,-.3411;1.4209,.5976,1.4245;2.0077,.5274,.6431;.6791,1.1518,1.0967;-2.7159,.3744,1.3959;-3.4328,.9118,1.7575;-2.2926,-.0211,2.1692; 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/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 382.5066758830 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) -0.0172680241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988598 0.000000 0.965056 1.562908 0.000000 1.805379 2.265088 2.443939 0.000000 4.140191 3.526991 5.013555 4.130906 0.000000 3.799056 3.404353 4.739532 3.561179 0.986846 0.000000 2.813098 3.167902 3.472761 3.450708 4.027323 3.401806 0.000000 1.847512 2.283790 2.501709 2.745064 3.937468 3.393921 0.978250 0.000000 4.632369 4.026061 5.481335 4.852521 0.965159 1.551248 4.049459 4.127429 0.000000 3.221289 3.304047 3.879692 4.063436 3.679749 3.231453 0.978929 1.554684 3.499666 0.000000 2.773614 3.128933 3.418327 0.981950 4.257473 3.607877 4.006923 3.465484 5.049322 4.637010 0.000000 3.239542 3.804889 3.754933 1.545512 5.103955 4.369251 4.245139 3.771586 5.844167 5.013613 0.965275 0.000000 2.722732 1.740206 3.202042 3.560104 2.745991 3.129420 4.177285 3.530390 3.192565 3.939268 4.173338 5.036311 0.000000 3.205660 2.264483 3.587321 3.755912 3.163134 3.607546 5.007573 4.308533 3.752168 4.848308 4.263984 5.164545 0.965292 0.000000 3.059587 2.189312 3.750776 3.564417 1.760498 2.226639 3.944533 3.475306 2.266645 3.649339 4.014844 4.911406 0.986598 1.551172 0.000000 3.677805 3.752727 4.623382 2.974651 2.760260 1.775393 2.801936 2.956400 3.183234 3.103563 2.823378 3.265301 4.246199 4.740555 3.569370 0.000000 3.241396 3.406627 4.149578 2.153279 3.110278 2.213836 3.102606 2.977086 3.738684 3.573698 1.858982 2.343260 4.098007 4.457469 3.561410 0.979676 0.000000 3.233240 3.416762 4.141646 2.947963 3.043942 2.139202 1.831744 2.119962 3.294847 2.207673 3.080294 3.437173 4.121670 4.767166 3.564473 0.982184 1.536468 0.000000 4.504676 4.219070 5.123516 5.469310 3.575254 3.542873 2.805283 3.221093 2.965640 1.829230 6.013676 6.553401 4.116729 5.051321 3.725536 4.142906 4.785686 3.495747 0.000000 5.262734 5.059044 5.812802 6.277835 4.489142 4.427355 3.290312 3.837796 3.812927 2.356207 6.830477 7.300359 5.030613 5.973590 4.682100 4.875228 5.566766 4.171607 0.966176 0.000000 4.920857 4.580212 5.651151 5.616679 3.107691 3.098898 3.190102 3.670111 2.361677 2.299540 6.023973 6.602727 4.294109 5.161244 3.698943 3.837651 4.595940 3.370056 0.966201 1.529649 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,.1997,-1.681;-.8134,1.0292,-1.3673;-1.5586,.3793,-2.5777;-2.4181,-.22,-.3697;.8091,1.2378,1.7574;.3951,.3422,1.7403;.6192,-1.7613,-.9238;.0069,-1.1013,-1.3067;1.7605,1.0782,1.7281;1.4739,-1.2936,-.8292;-2.8925,-.4224,.4658;-3.4164,-1.2097,.2724;.0204,2.3617,-.6207;-.6016,3.0672,-.4033;.3076,1.9923,.2479;-.4392,-1.2199,1.6134;-1.3457,-.9663,1.3419;-.0296,-1.5173,.7717;3.0462,-.4261,-.4807;3.8042,-.9499,-.7716;3.1314,-.3856,.4808; 1.2568372 0.8962369 0.8446621 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= 1.62D-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 -535.362856686376 -535.376618577811 -0.013761891434 -535.376684419322 -0.000065841511 -535.376697266562 -0.000012847240 -535.376704420395 -0.000007153833 -535.376704469534 -0.000000049139 -535.376704479493 -0.000000009959 -535.376704479765 -0.000000000272 -535.376704480 8 5.334519045470e+02 -2.031331414981e+03 5.800046113203e+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. PT482.600S Mon Apr 24 15:05:38 2023 -19.13746 -19.12817 -19.12347 -19.12267 -19.12247 -19.11180 -19.11137 -1.02587 -1.02300 -1.01359 -1.01065 -1.00265 -0.99713 -0.98795 -0.54141 -0.53882 -0.53035 -0.52745 -0.52628 -0.52301 -0.51624 -0.43040 -0.42329 -0.41442 -0.40023 -0.39609 -0.38712 -0.37471 -0.33298 -0.32920 -0.32384 -0.32351 -0.31953 -0.31709 -0.31143 0.00293 0.03221 0.05287 0.05758 0.08298 0.08566 0.10420 0.11184 0.11934 0.12751 0.14322 0.14383 0.14920 0.15621 0.15777 0.16863 0.17696 0.18606 0.18883 0.19683 0.20109 0.20558 0.21880 0.22701 0.23489 0.24317 0.24838 0.25370 0.26217 0.27041 0.27527 0.28141 0.28360 0.29089 0.31017 0.33333 0.35202 0.36737 0.37453 0.42406 0.43726 0.45112 0.48631 0.49022 0.49510 0.51102 0.51585 0.52653 0.53355 0.54033 0.55093 0.55687 0.56489 0.57297 0.58895 0.59476 0.60745 0.62680 0.64684 0.66080 0.67193 0.67741 0.69132 0.69201 0.70121 0.72659 0.73319 0.74386 0.76363 0.77166 0.80408 0.81282 0.82179 0.82813 0.84465 0.85472 0.86532 0.87533 0.87945 0.89043 0.90059 0.90529 0.91853 0.92516 0.93699 0.95203 0.95549 0.96810 0.97375 0.99050 0.99689 1.01261 1.01553 1.03374 1.03650 1.04595 1.05334 1.06666 1.07048 1.08587 1.08692 1.10094 1.10424 1.10704 1.12442 1.13261 1.15117 1.16405 1.17333 1.17850 1.19352 1.20419 1.23183 1.24270 1.25168 1.26217 1.27178 1.28292 1.30523 1.31187 1.31715 1.34967 1.35901 1.37946 1.38729 1.41636 1.43195 1.45350 1.45782 1.48054 1.49960 1.50599 1.52522 1.55193 1.55673 1.56993 1.57593 1.59154 1.60496 1.62654 1.63061 1.65913 1.68598 1.71634 1.73701 1.74949 1.77833 1.82606 1.85677 1.89179 1.92405 2.03094 2.04843 2.14957 2.16161 2.18629 2.21819 2.22284 2.25746 2.29253 2.31449 2.67400 2.69191 2.70996 2.71755 2.73583 2.74629 2.77034 2.77489 2.79477 2.82224 2.85805 2.87867 2.91516 2.96439 3.10326 3.11330 3.12125 3.12794 3.15012 3.16250 3.17571 3.18608 3.20499 3.22820 3.23742 3.26430 3.27323 3.29597 3.31454 3.33811 3.34623 3.35526 3.37997 3.38416 3.41637 3.44000 3.44459 3.46387 3.47526 3.48201 3.48777 3.49758 3.50897 3.53599 3.54146 3.55311 3.58106 3.60634 3.63402 3.68579 3.77944 3.80267 3.85505 3.89809 3.91000 3.96809 3.99075 4.01999 4.02207 4.02859 4.05075 4.06312 4.12537 4.13628 4.15530 4.17733 4.21759 4.22320 4.24214 4.24547 4.26188 4.30587 4.33614 4.36143 4.36238 4.37759 4.39577 4.57995 4.63522 4.63853 4.64456 4.67130 4.73137 4.76434 4.77470 4.84316 4.84703 4.86075 4.87160 4.88607 4.90061 5.01824 5.02647 5.03541 5.04688 5.05340 5.07057 5.11517 5.14389 5.15036 5.17104 5.18070 5.21129 5.22163 5.23916 5.24597 5.26721 5.27995 5.28895 5.29457 5.30600 5.31580 5.34453 5.34852 5.36431 5.37939 5.39322 5.40102 5.41422 5.41808 5.42882 5.44361 5.45765 5.46338 5.47051 5.56352 5.57465 5.58294 5.58515 5.59243 5.59722 5.60971 5.61106 5.62623 5.66564 5.67997 5.69475 5.70895 5.72822 5.73479 5.76774 5.78645 5.79613 5.87184 5.88683 5.90272 5.95215 6.91012 6.93555 6.94267 6.96716 6.97614 6.99096 7.00041 7.00577 7.01580 7.02613 7.06709 7.08000 7.08902 7.14772 14.35414 14.36381 14.37611 14.37669 14.37739 14.38429 14.38486 14.38681 14.40001 14.40229 14.40443 14.41025 14.41369 14.41840 14.44934 14.45280 14.45606 14.46616 14.47473 14.48678 14.49223 14.65253 14.66624 14.67030 14.67816 14.68584 14.69306 14.72203 15.05891 15.06252 15.06546 15.07186 15.07447 15.08146 15.08600 49.95898 50.00147 50.01334 50.03083 50.03204 50.06756 50.07399 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 -0.757597 0.484257 0.304770 0.467939 -0.771655 0.477694 -0.872547 0.432641 0.297710 0.446042 -0.774061 0.293298 -0.797792 0.296801 0.488867 -0.823371 0.405082 0.411188 -0.619145 0.307068 0.302812 -0.00000 2.2794 1.1072 -3.0998 4.0038 -24.7734 -51.8551 -51.1301 -4.1149 12.4138 -0.7082 17.8128 -9.2689 -8.5439 -4.1149 12.4138 -0.7082 69.6110 32.8139 -43.3427 -19.8951 -40.3941 -6.0640 -4.5674 6.4708 -1.4318 7.2415 -572.9596 -525.5161 -452.8880 -18.2429 43.5746 -33.5308 -8.9843 51.2476 -13.6384 -180.9961 -185.1316 -209.9510 14.2746 12.5846 -15.0445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3767045 RMSD=8.421e-09 Dipole=-1.4510654,-0.0230896,-0.6125065 Quadrupole=-1.1970256,-6.9926679,8.1896934,1.4279494,-12.7841923,-1.5017068 PG=C01 [X(H14O7)] 0 0.1908963457 0.5443852299 -2.0411674754 0 -0.1294031195 -0.3717085665 -1.8527334674 0 -0.0412565987 0.7280850908 -2.9596952664 0 1.9157886848 0.5388262013 -1.5081476376 0 0.1017294555 -1.8259386203 1.3521779042 0 0.5664639787 -0.9586487677 1.4276461273 0 -0.7161056257 1.9513452475 0.2196572703 0 -0.4917886302 1.5234640389 -0.6309738815 0 -0.6926408076 -1.7361501411 1.8929610737 0 -1.452050816 1.4208159028 0.5873869321 0 2.7786533625 0.4553936206 -1.0469206947 0 3.2290375418 1.2946474567 -1.2036481308 0 -0.6287468984 -1.9417184899 -1.2923383232 0 -0.0900878855 -2.6307488561 -1.7008374151 0 -0.3669710331 -1.9374825146 -0.3411118471 0 1.4208859625 0.5976199233 1.4244555567 0 2.0077243041 0.5274146282 0.643137503 0 0.6791472474 1.1517999556 1.0967458059 0 -2.7159039513 0.3743946282 1.395942342 0 -3.4327921001 0.9118017793 1.7575499969 0 -2.2926122666 -0.0211284124 2.1692018379