Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF70 gas 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 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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7321,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5109;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5422,-.1162;.0032,.393,1.8101;-.3223,1.1086,1.25;.7733,.0427,1.3111; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071397/Gau-15877.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071397/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF70/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF70 gas 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 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 16 16 16 19 19 2 3 10 13 7 11 6 9 15 8 10 19 12 18 14 15 17 18 21 20 21 0.9584 0.9984 1.7221 1.6147 1.8734 0.9719 0.9578 0.9932 1.6444 0.958 0.983 1.6468 0.9587 1.8944 0.9591 0.9934 0.9654 0.9738 1.7882 0.9653 0.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 6 6 9 4 4 8 4 4 12 3 3 14 17 17 18 11 9 9 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 11 9 15 15 8 10 10 12 18 18 14 15 15 18 21 21 16 20 21 21 106.9378 120.809 117.5072 161.3832 106.3222 120.316 106.7832 128.8223 104.2108 107.017 105.0861 96.183 106.6293 110.285 106.9674 105.2821 103.6549 101.0359 98.9626 158.7897 105.8924 109.8901 103.5338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 1 5 16 1 5 1 5 16 3 9 10 15 21 3 9 10 15 21 13 19 7 13 19 13 19 7 13 19 19 1 5 4 3 19 1 5 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0353 177.0393 171.2252 171.3812 183.6636 180.7438 169.8574 176.8507 191.651 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 2 2 3 3 2 2 10 10 11 11 7 7 6 6 9 9 6 6 15 15 4 12 17 21 17 17 18 18 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 11 11 16 16 16 16 16 16 7 7 7 7 13 13 13 13 7 7 11 11 13 13 13 13 19 19 19 19 18 18 18 18 19 19 19 19 4 8 4 8 14 15 14 15 8 10 12 18 3 14 3 14 20 21 20 21 16 16 11 11 9 20 9 20 -90.637 49.3023 131.8444 -88.2163 86.3746 -160.6298 -131.6525 -18.6569 179.4268 -54.3264 -95.4393 13.6675 -145.1038 -30.0885 -25.9703 89.0449 -156.2177 93.6931 74.7997 -35.2894 -14.7558 93.037 63.1549 -40.5984 49.6921 -59.2919 154.4352 45.4512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.6410639001 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= 3.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00084 0.00143 0.00333 0.00470 0.00559 0.00616 0.00869 0.01097 0.01407 0.01677 0.01728 0.02119 0.02263 0.02527 0.02907 0.03074 0.03522 0.04586 0.04973 0.05128 0.05637 0.06157 0.06582 0.07199 0.07313 0.07508 0.08205 0.08476 0.09038 0.09627 0.10238 0.10592 0.11128 0.12294 0.13362 0.13962 0.15370 0.16653 0.19380 0.21172 0.26722 0.36739 0.46413 0.48134 0.48849 0.50690 0.51397 0.52696 0.53446 0.54654 0.54860 0.55747 0.55876 0.55959 0.56301 0.63038 -2.97129115e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81781 1.88124 3.34068 3.15474 3.54662 1.84235 1.81453 1.87680 3.20542 1.81721 1.86035 3.17532 1.81674 3.61968 1.81746 1.86972 1.83307 1.84162 3.44484 1.83278 1.85776 1.86394 2.10223 2.02292 2.76798 1.87649 2.28137 1.91239 2.23546 1.82794 1.86441 1.85550 1.69988 2.10997 2.03194 1.89277 1.84571 1.81303 1.77494 1.77796 2.72490 1.87455 1.94834 1.79567 3.05384 2.98695 3.09267 2.94786 2.93973 3.16166 3.10112 2.93114 3.12365 3.38463 -1.49416 0.94110 2.42687 -1.42106 1.37185 -2.85571 -2.48940 -0.43378 -2.75999 -0.56278 -2.42413 -0.23775 -2.78647 -0.63596 -0.42817 1.72234 -2.40227 1.95788 1.30165 -0.62139 0.02843 2.01919 0.97641 -0.86292 0.86342 -1.05179 2.70235 0.78713 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00009 -0.00002 -0.00019 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00014 0.00000 0.00015 0.00000 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00010 -0.00001 -0.00006 0.00004 -0.00008 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00017 0.00000 -0.00000 0.00016 0.00009 -0.00002 0.00013 0.00008 -0.00003 0.00028 0.00006 -0.00003 0.00023 -0.00006 -0.00000 0.00007 0.00008 0.00004 -0.00008 -0.00011 -0.00007 0.00012 0.00016 -0.00011 -0.00018 -0.00031 -0.00039 -0.00019 -0.00019 0.00011 0.00017 0.00062 0.00056 0.00045 0.00039 -0.00035 -0.00043 -0.00020 -0.00028 0.00004 0.00006 0.00012 -0.00008 -0.00005 -0.00020 -0.00000 -0.00016 -0.00001 -0.00002 -0.00008 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00000 0.00000 -0.00019 -0.00000 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00020 0.00002 0.00002 0.00005 -0.00000 -0.00010 0.00003 0.00011 0.00002 -0.00006 0.00002 -0.00006 -0.00001 -0.00003 0.00003 0.00018 0.00004 0.00014 0.00009 0.00001 -0.00010 0.00009 -0.00004 -0.00000 -0.00002 -0.00006 -0.00006 0.00004 -0.00007 -0.00009 0.00010 0.00014 0.00004 -0.00007 0.00015 -0.00003 0.00003 0.00002 0.00005 0.00005 -0.00029 -0.00007 -0.00027 -0.00005 0.00005 -0.00001 -0.00040 -0.00020 -0.00025 -0.00007 -0.00004 0.00015 0.00002 0.00010 -0.00007 0.00000 0.00002 0.00007 0.00009 0.00017 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00022 0.00002 -0.00001 -0.00001 -0.00010 0.00000 0.00000 -0.00005 -0.00000 0.00009 -0.00001 -0.00001 0.00002 0.00000 -0.00023 0.00003 0.00002 0.00002 -0.00002 -0.00019 0.00002 0.00006 0.00006 -0.00013 0.00006 -0.00009 -0.00001 -0.00004 0.00004 0.00023 0.00001 -0.00003 0.00010 0.00000 0.00006 0.00018 -0.00006 0.00013 0.00006 -0.00009 0.00023 0.00009 -0.00010 0.00014 0.00004 0.00013 0.00011 0.00001 0.00019 -0.00011 -0.00008 -0.00004 0.00017 0.00021 -0.00039 -0.00025 -0.00058 -0.00044 -0.00014 -0.00021 -0.00029 -0.00003 0.00036 0.00049 0.00041 0.00054 -0.00032 -0.00033 -0.00027 -0.00027 0.00006 0.00013 0.00021 0.00009 -0.00009 -0.00024 -0.00004 -0.00019 1.81782 1.88123 3.34069 3.15474 3.54640 1.84237 1.81452 1.87679 3.20531 1.81721 1.86035 3.17527 1.81674 3.61978 1.81745 1.86971 1.83309 1.84162 3.44461 1.83281 1.85778 1.86396 2.10221 2.02272 2.76799 1.87655 2.28144 1.91226 2.23552 1.82785 1.86440 1.85546 1.69993 2.11020 2.03195 1.89273 1.84581 1.81303 1.77500 1.77813 2.72484 1.87469 1.94840 1.79558 3.05406 2.98704 3.09257 2.94800 2.93977 3.16179 3.10123 2.93114 3.12384 3.38452 -1.49424 0.94105 2.42703 -1.42086 1.37146 -2.85596 -2.48998 -0.43422 -2.76014 -0.56298 -2.42442 -0.23778 -2.78610 -0.63547 -0.42775 1.72288 -2.40260 1.95755 1.30138 -0.62166 0.02849 2.01932 0.97663 -0.86283 0.86333 -1.05203 2.70231 0.78694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000006 0.000922 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.422665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 16 16 16 19 19 2 3 10 13 7 11 6 9 15 8 10 19 12 18 14 15 17 18 21 20 21 0.9619 0.9955 1.7678 1.6694 1.8768 0.9749 0.9602 0.9932 1.6962 0.9616 0.9845 1.6803 0.9614 1.9155 0.9618 0.9894 0.97 0.9745 1.8229 0.9699 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 7 6 6 9 4 4 8 4 4 12 3 3 14 17 17 18 11 9 9 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 11 9 15 15 8 10 10 12 18 18 14 15 15 18 21 21 16 20 21 21 106.7958 120.4488 115.9045 158.5935 107.515 130.7132 109.572 128.0825 104.7333 106.8229 106.3126 97.3962 120.8922 116.4214 108.4475 105.7516 103.8789 101.6968 101.8694 156.1254 107.4041 111.6317 102.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 1 5 16 1 5 1 5 3 9 10 15 21 3 9 10 15 13 19 7 13 19 13 19 7 13 19 1 5 4 3 19 1 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1396 177.1969 168.8997 168.4343 181.1496 177.6812 167.9417 178.9717 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 2 2 3 3 2 2 10 10 11 11 7 7 6 6 9 9 6 6 15 15 4 12 17 21 17 17 18 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 11 11 16 16 16 16 16 7 7 7 7 13 13 13 13 7 7 11 11 13 13 13 13 19 19 19 19 18 18 18 18 19 19 19 4 8 4 8 14 15 14 15 8 10 12 18 3 14 3 14 20 21 20 21 16 16 11 11 9 20 9 -85.6089 53.9209 139.0492 -81.421 78.6012 -163.6203 -142.6322 -24.8537 -158.1359 -32.2448 -138.8926 -13.622 -159.6527 -36.4377 -24.5321 98.683 -137.6401 112.1781 74.5788 -35.603 1.6292 115.6911 55.9444 -49.4418 49.4705 -60.2633 154.833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0179525217 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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7322,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5108;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5421,-.1161;.0032,.393,1.8101;-.3223,1.1087,1.25;.7733,.0427,1.3111; 0.000000 0.958371 0.000000 0.998365 1.572484 0.000000 3.523766 4.066121 4.285704 0.000000 4.048428 4.871693 3.358377 5.565043 0.000000 4.880728 5.702433 4.159501 6.275377 0.957754 0.000000 2.694953 3.320302 3.278473 1.873398 4.419614 5.270884 0.000000 3.200975 3.673705 3.746658 2.584069 4.844399 5.733858 0.957951 0.000000 3.780381 4.691971 3.297265 4.732522 0.993203 1.561543 3.764427 4.299099 0.000000 1.722111 2.361093 2.355960 2.319485 4.117952 5.005020 0.982978 1.560471 3.588934 0.000000 4.068839 4.584477 4.822972 0.971870 6.078227 6.702845 2.811585 3.555576 5.202243 3.142466 0.000000 4.789233 5.397170 5.451291 1.532547 6.208432 6.755558 3.209384 3.916113 5.267359 3.718659 0.958724 0.000000 2.610833 3.059350 1.614732 5.633268 2.629649 3.239178 4.529194 4.952454 3.016903 3.730796 6.133118 6.635465 0.000000 3.059932 3.463562 2.145001 6.004183 3.021746 3.413630 5.145057 5.677609 3.376418 4.336222 6.373162 6.874137 0.959088 0.000000 3.042651 3.688511 2.128493 5.555435 1.644417 2.282843 4.383482 4.811118 2.152617 3.746800 6.076616 6.448534 0.993418 1.552088 0.000000 2.984990 3.684864 3.278453 2.974794 4.390398 4.847600 3.517514 4.461930 3.677742 3.178795 2.824289 3.235387 4.136535 4.045994 4.136158 0.000000 2.087787 2.738169 2.440321 3.026196 4.236899 4.818633 3.219216 4.098891 3.660472 2.643128 3.094627 3.698973 3.488656 3.468779 3.664465 0.965378 0.000000 3.278294 3.913467 3.798158 2.220311 5.030743 5.546426 3.228902 4.169639 4.229133 3.085197 1.894376 2.355275 4.874224 4.893170 4.866825 0.973819 1.524514 0.000000 3.726903 4.681783 3.661800 3.423021 2.636622 3.086085 2.980307 3.712308 1.646826 3.085010 3.769067 3.696390 4.021892 4.310442 3.408598 2.750997 3.032465 3.019092 0.000000 3.423667 4.342409 3.530251 2.802689 3.032947 3.670387 2.104218 2.783421 2.124703 2.393019 3.348721 3.331902 4.170760 4.622816 3.642523 2.987997 3.104067 3.030788 0.965269 0.000000 3.339626 4.265411 3.366224 3.119119 3.088907 3.523577 3.051176 3.923874 2.185759 2.981142 3.295814 3.354459 3.882496 4.016886 3.463907 1.788191 2.188717 2.165301 0.982259 1.529819 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:-.2143,1.8801,.1663;-.1706,2.8361,.2178;-1.1748,1.6393,.0395;2.7717,.0502,.5563;-2.6027,-1.3823,.3716;-3.1078,-2.0409,-.1062;1.291,.2425,1.6878;1.2722,.4608,2.6204;-1.6462,-1.6177,.2444;.719,.8962,1.2277;3.3103,-.1125,-.2361;3.5717,-1.0329,-.1755;-2.6878,1.1668,-.2688;-2.8538,1.1782,-1.2133;-2.7531,.2119,-.003;.9626,-.0287,-1.8038;.585,.7672,-1.4089;1.8791,-.0359,-1.4749;-.0307,-1.8391,.0138;.4031,-1.4321,.774;.2763,-1.2952,-.7444; 1.6426321 0.8203162 0.7348012 -19.14633 -19.14500 -19.13333 -19.12874 -19.12452 -19.11682 -19.11356 -1.04548 -1.03454 -1.02574 -1.02078 -1.01592 -1.00558 -0.99651 -0.56783 -0.56182 -0.55064 -0.54135 -0.53825 -0.52555 -0.52368 -0.45170 -0.43780 -0.41418 -0.40366 -0.40092 -0.38664 -0.37196 -0.34675 -0.34262 -0.33316 -0.32506 -0.32196 -0.31562 -0.30695 -0.00970 0.02011 0.03354 0.04183 0.05852 0.08155 0.09153 0.10638 0.11459 0.12110 0.13179 0.13868 0.14429 0.15115 0.16396 0.16778 0.17796 0.18875 0.19640 0.19950 0.20322 0.20972 0.22398 0.22607 0.23490 0.23757 0.24291 0.25315 0.25438 0.26679 0.26967 0.27805 0.28933 0.30530 0.30643 0.31571 0.37090 0.38401 0.39814 0.40714 0.45101 0.46386 0.48463 0.49861 0.51386 0.53314 0.53818 0.55469 0.55734 0.57387 0.57701 0.59101 0.60142 0.62553 0.64474 0.64677 0.90003 0.92036 0.93745 0.95715 0.96165 0.96627 0.98502 0.99548 1.00797 1.01323 1.02122 1.03063 1.04253 1.04677 1.05772 1.07214 1.07598 1.09400 1.10675 1.11841 1.12678 1.19946 1.22281 1.23325 1.24499 1.25832 1.30052 1.31128 1.32006 1.32488 1.33697 1.34669 1.37171 1.38288 1.38858 1.42574 1.43481 1.46205 1.48460 1.49150 1.51574 1.56905 1.57693 1.58733 1.59609 1.60200 1.64853 1.65987 1.68417 1.69209 1.75090 1.75910 1.76593 1.77166 1.80973 1.83689 2.00911 2.01496 2.02413 2.03160 2.04466 2.14022 2.14987 2.25252 2.28872 2.30073 2.31208 2.34426 2.35850 2.42926 2.45973 2.48640 2.49712 2.53872 2.57775 2.63104 2.65644 2.67054 2.69783 2.71842 2.76272 2.77383 2.78620 2.80544 3.06640 3.08427 3.09714 3.11077 3.11429 3.12687 3.13163 3.13719 3.14840 3.15908 3.17434 3.17994 3.19925 3.21603 3.28973 3.30129 3.30817 3.31116 3.31952 3.34734 3.39191 3.64883 3.67208 3.69972 3.71035 3.73236 3.75318 3.77395 3.88877 3.89548 3.90453 3.91061 3.91508 3.93175 3.94200 4.95823 4.98241 4.98673 5.00021 5.01254 5.02858 5.04786 5.34144 5.35817 5.38095 5.41939 5.42357 5.46229 5.48554 5.65362 5.65972 5.66351 5.67685 5.69103 5.69192 5.70017 49.86857 49.87490 49.88300 49.90315 49.92146 49.93294 49.96610 1-A. -0.6633 1.3704 1.4221 2.0834 -49.3262 -41.6104 -45.5423 -0.8461 11.6867 1.4199 -3.8333 3.8826 -0.0493 -0.8461 11.6867 1.4199 -17.9430 27.1220 31.4828 -1.2421 -39.5813 -16.5853 -0.8490 8.5034 -2.7671 1.7562 -1230.8263 -407.1581 -284.8211 -16.7276 85.2802 25.5939 8.8631 54.2043 8.5640 -229.4346 -230.8008 -125.4511 10.0051 18.2008 -8.8965 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; 0.000000 0.961946 0.000000 0.995507 1.571562 0.000000 3.556242 4.067651 4.338351 0.000000 4.082292 4.923001 3.423346 5.603710 0.000000 5.014185 5.855132 4.333804 6.370461 0.960208 0.000000 2.738036 3.363108 3.303359 1.876793 4.352169 5.194993 0.000000 3.258254 3.744919 3.762164 2.583296 4.719545 5.554966 0.961624 0.000000 3.837099 4.760106 3.385963 4.799348 0.993158 1.575553 3.732573 4.220485 0.000000 1.767810 2.402925 2.377786 2.330510 4.078546 4.993882 0.984456 1.562638 3.586368 0.000000 4.009061 4.464501 4.815024 0.974930 6.172817 6.901206 2.807111 3.550717 5.329738 3.109699 0.000000 4.897085 5.398798 5.656376 1.549598 6.636943 7.290309 3.350632 4.015568 5.731265 3.843179 0.961377 0.000000 2.662398 3.124342 1.669417 5.735226 2.673829 3.414098 4.537290 4.914469 3.092533 3.747723 6.223534 6.985958 0.000000 3.207866 3.596719 2.267334 6.289635 3.116944 3.691227 5.286014 5.753001 3.543570 4.480398 6.663153 7.429760 0.961761 0.000000 3.096262 3.753802 2.193452 5.659346 1.696233 2.433920 4.391915 4.769984 2.234332 3.765441 6.190487 6.856809 0.989412 1.555817 0.000000 2.918379 3.605761 3.281332 2.987508 4.469185 5.123538 3.460322 4.408645 3.752882 3.130050 2.834188 3.465496 4.268903 4.398047 4.257185 0.000000 2.004785 2.649795 2.429704 3.040679 4.300810 5.068944 3.165941 4.048977 3.728776 2.590970 3.069939 3.869528 3.609309 3.799775 3.769304 0.970021 0.000000 3.243183 3.847089 3.824279 2.258371 5.129217 5.808474 3.219037 4.166093 4.335431 3.077605 1.915454 2.546395 5.014635 5.243339 5.005405 0.974542 1.531073 0.000000 3.738860 4.693683 3.715634 3.452217 2.665517 3.169967 2.913022 3.618289 1.680307 3.047942 3.882044 4.154072 4.108352 4.550583 3.502328 2.775494 3.051558 3.084085 0.000000 3.438042 4.350622 3.582164 2.793708 3.063092 3.706460 2.022083 2.682086 2.176919 2.345759 3.412170 3.710605 4.245603 4.841378 3.733764 2.970743 3.084842 3.054002 0.969868 0.000000 3.360466 4.284659 3.435852 3.169260 3.144510 3.701924 3.013473 3.872676 2.237807 2.972293 3.406087 3.782262 4.012125 4.325814 3.588896 1.822931 2.231815 2.236874 0.983084 1.527192 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:-.1652,1.8514,.2379;-.0635,2.7989,.369;-1.138,1.6812,.1124;2.7871,-.0902,.6392;-2.6491,-1.3882,.2338;-3.2148,-2.1202,-.0235;1.2233,-.0207,1.6746;1.1473,.0693,2.629;-1.711,-1.6553,.0467;.6916,.7061,1.2767;3.3584,-.0216,-.1478;3.9503,-.7785,-.1186;-2.7323,1.2575,-.1439;-3.0855,1.4312,-1.0214;-2.823,.2819,-.0061;1.0446,.1225,-1.7781;.6632,.8806,-1.3082;1.9637,.0863,-1.4563;-.0594,-1.8622,-.1826;.3881,-1.5216,.6075;.2831,-1.2798,-.8967; 1.6494577 0.8023560 0.7128420 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= 4.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.60972328e-01 5.39173760e-01 5.59491923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.002994816 0.001734682 0.002559906 -0.000128218 -0.000395978 -0.003463729 -0.000940676 -0.000800955 -0.000859306 -0.003655318 0.001020161 -0.000181424 -0.001799214 0.000189827 -0.001510536 -0.000884626 -0.001586983 0.003472602 0.003672740 -0.000056542 0.003800973 -0.002653711 0.002042683 -0.001008670 0.001092652 0.000547869 0.001403401 -0.000933967 -0.001848792 -0.001720026 0.002220089 -0.003076618 -0.001464244 0.001160410 0.002882971 0.002680351 -0.001324590 0.001022701 -0.001504398 0.001324120 -0.003398428 0.000324409 -0.000440433 -0.000727663 0.000665059 -0.000126866 -0.001353942 0.002907219 -0.002102417 -0.000802994 -0.003722039 0.001885386 0.002053211 -0.001396373 -0.000781370 -0.000628925 0.002160640 -0.000692032 0.003729512 -0.002566482 0.002113223 -0.000545795 -0.000577332 0.003800973 0.001963577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320749480944 -535.320749873743 -0.000000392799 -535.320749872900 0.000000000844 -535.320749879910 -0.000000007010 -535.320749880062 -0.000000000152 -535.320749880068 -0.000000000006 -535.320749880 6 5.336105166393e+02 -2.033847966966e+03 5.812390527165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT6216.400S Mon Apr 24 13:26:05 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 -0.776260 0.302472 0.453631 0.354801 -0.721068 0.275425 -0.717964 0.305021 0.427847 0.395153 -0.611944 0.254756 -0.676741 0.255861 0.433883 -0.638123 0.301341 0.360937 -0.643389 0.304610 0.359751 -0.00000 -19.14841 -19.14675 -19.13217 -19.12743 -19.12022 -19.10834 -19.10517 -1.04366 -1.03271 -1.02068 -1.01666 -1.00943 -0.99825 -0.98760 -0.56647 -0.56073 -0.54808 -0.54157 -0.53309 -0.51559 -0.51455 -0.44904 -0.43383 -0.40996 -0.40250 -0.39638 -0.37954 -0.36421 -0.34523 -0.34273 -0.33096 -0.32245 -0.31698 -0.30867 -0.29889 -0.00752 0.02186 0.03564 0.04281 0.05759 0.08164 0.09762 0.10875 0.11695 0.12435 0.12989 0.13700 0.13909 0.15613 0.15779 0.17333 0.18012 0.18851 0.19791 0.20475 0.20551 0.21914 0.22166 0.22809 0.23028 0.23937 0.24208 0.25484 0.26173 0.26788 0.27262 0.27712 0.28988 0.29528 0.30396 0.33981 0.35489 0.37755 0.38778 0.41106 0.44218 0.46220 0.48783 0.49745 0.51280 0.53465 0.54040 0.55944 0.56316 0.57150 0.58355 0.58518 0.60202 0.62308 0.63446 0.64572 0.91457 0.92151 0.94590 0.95735 0.96740 0.98179 0.99763 1.00193 1.01510 1.02086 1.02672 1.03397 1.04371 1.05155 1.06335 1.07030 1.07516 1.09256 1.10538 1.11619 1.12433 1.20435 1.21853 1.23598 1.25169 1.27714 1.29962 1.30893 1.32177 1.33059 1.33449 1.35319 1.36437 1.38057 1.38979 1.40935 1.42702 1.43269 1.47662 1.48567 1.50641 1.55377 1.56474 1.58774 1.59948 1.60647 1.63497 1.67219 1.67523 1.69223 1.73905 1.76305 1.77935 1.79008 1.82563 1.84415 2.00946 2.01025 2.01641 2.02847 2.03903 2.16981 2.17154 2.25612 2.27776 2.30017 2.30409 2.33385 2.34327 2.40835 2.44809 2.47095 2.47421 2.49323 2.52706 2.61432 2.65590 2.65880 2.68942 2.70597 2.74084 2.76863 2.78012 2.80452 3.06228 3.08671 3.09744 3.10126 3.11024 3.11909 3.13130 3.13897 3.14245 3.15634 3.17217 3.17901 3.19365 3.20300 3.28211 3.29870 3.30369 3.30989 3.31861 3.35296 3.39427 3.65827 3.68759 3.69671 3.70274 3.72060 3.74557 3.77927 3.88787 3.89106 3.90194 3.90599 3.91309 3.93218 3.94249 4.95396 4.97761 4.98895 4.99800 5.00507 5.02830 5.05232 5.34418 5.37322 5.38162 5.40654 5.42492 5.46452 5.47941 5.63983 5.64538 5.65024 5.66079 5.68031 5.68451 5.69152 49.85961 49.86906 49.87720 49.90167 49.92160 49.92595 49.96429 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 -0.756838 0.298274 0.444796 0.346689 -0.729550 0.289210 -0.694299 0.301929 0.423608 0.381138 -0.620921 0.262647 -0.677987 0.263703 0.422631 -0.630634 0.309280 0.347321 -0.641374 0.309597 0.350782 -0.00000 -1.89746540e-01 5.01868731e-01 8.34715901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4823 1.2756 2.1216 2.5221 -42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447 1.0352 1.6157 -2.6509 -1.9307 10.6579 -0.3447 -4.5607 27.3901 33.9011 -9.2615 -41.3792 -18.2650 0.0170 3.9045 -0.3496 4.8104 -1072.7430 -412.1859 -274.3012 -44.4587 75.7076 35.9982 2.5237 47.8605 3.3538 -228.0586 -240.4623 -127.3250 -11.5878 19.5823 -13.0269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3207499 5.591E-9 1.047E-5 -8.6854205,7.6505281,1.0348924,-0.1256823,0.3133481,-0.4904559 C01[X(H14O7)] -0.7408028 0.2304018 -0.6186703 -0.000003919 -0.000029224 -0.000009165 0.000000034 0.000009567 0.000001105 0.000009390 0.000021861 0.000001436 -0.000007395 -0.000008102 0.000000660 0.000006740 0.000003274 0.000030267 -0.000003718 -0.000002464 -0.000014135 -0.000000933 0.000005512 0.000000952 0.000000384 -0.000005474 0.000001699 0.000000852 0.000001490 -0.000015232 -0.000001441 0.000007352 0.000002848 0.000011402 0.000002201 0.000004270 -0.000006780 0.000000452 -0.000005089 -0.000005034 -0.000012858 0.000029242 -0.000001047 0.000010455 -0.000010302 0.000003938 -0.000000260 -0.000015215 -0.000005132 0.000011739 0.000019096 -0.000003540 -0.000003620 -0.000001578 0.000005705 -0.000004509 -0.000008123 -0.000015825 -0.000005829 0.000016056 0.000006664 0.000003997 -0.000008666 0.000009656 -0.000005563 -0.000020128 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF70 gas 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; Optimization 7H2O-solo/ CONF70 gas 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/gas/CONF70/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 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 16 16 16 19 19 2 3 10 13 7 11 6 9 15 8 10 19 12 18 14 15 17 18 21 20 21 0.9619 0.9955 1.7678 1.6694 1.8768 0.9749 0.9602 0.9932 1.6962 0.9616 0.9845 1.6803 0.9614 1.9155 0.9618 0.9894 0.97 0.9745 1.8229 0.9699 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 7 6 6 9 4 4 8 4 4 12 3 3 14 17 17 18 11 9 9 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 10 10 11 9 15 15 8 10 10 12 18 18 14 15 15 18 21 21 16 20 21 21 106.7958 120.4488 115.9045 158.5935 107.515 130.7132 109.572 128.0825 104.7333 106.8229 106.3126 97.3962 120.8922 116.4214 108.4475 105.7516 103.8789 101.6968 101.8694 156.1254 107.4041 111.6317 102.8846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 1 5 16 1 5 1 5 16 3 9 10 15 21 3 9 10 15 21 13 19 7 13 19 13 19 7 13 19 19 1 5 4 3 19 1 5 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1396 177.1969 168.8997 168.4343 181.1496 177.6812 167.9417 178.9717 193.925 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 2 2 3 3 2 2 10 10 11 11 7 7 6 6 9 9 6 6 15 15 4 12 17 21 17 17 18 18 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 11 11 16 16 16 16 16 16 7 7 7 7 13 13 13 13 7 7 11 11 13 13 13 13 19 19 19 19 18 18 18 18 19 19 19 19 4 8 4 8 14 15 14 15 8 10 12 18 3 14 3 14 20 21 20 21 16 16 11 11 9 20 9 20 -85.6089 53.9209 139.0492 -81.421 78.6012 -163.6203 -142.6322 -24.8537 -158.1359 -32.2448 -138.8926 -13.622 -159.6527 -36.4377 -24.5321 98.683 -137.6401 112.1781 74.5788 -35.603 1.6292 115.6911 55.9444 -49.4418 49.4705 -60.2633 154.833 45.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00042 0.00075 0.00078 0.00198 0.00298 0.00353 0.00429 0.00478 0.00644 0.00769 0.00819 0.00978 0.01078 0.01284 0.01347 0.01450 0.01487 0.01596 0.01826 0.01956 0.01983 0.02026 0.02189 0.02315 0.02357 0.02575 0.02733 0.02878 0.02928 0.03208 0.03944 0.05308 0.06197 0.06744 0.07307 0.07638 0.07788 0.08346 0.10130 0.11455 0.19390 0.22568 0.41797 0.43452 0.44736 0.46148 0.46512 0.48931 0.49854 0.49975 0.50282 0.54066 0.54082 0.54208 0.54236 0.54632 Angle between quadratic step and forces= 71.10 degrees. 1 2 0.00075214 0.00000042 0.00000039 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81781 1.88124 3.34068 3.15474 3.54662 1.84235 1.81453 1.87680 3.20542 1.81721 1.86035 3.17532 1.81674 3.61968 1.81746 1.86972 1.83307 1.84162 3.44484 1.83278 1.85776 1.86394 2.10223 2.02292 2.76798 1.87649 2.28137 1.91239 2.23546 1.82794 1.86441 1.85550 1.69988 2.10997 2.03194 1.89277 1.84571 1.81303 1.77494 1.77796 2.72490 1.87455 1.94834 1.79567 3.05384 2.98695 3.09267 2.94786 2.93973 3.16166 3.10112 2.93114 3.12365 3.38463 -1.49416 0.94110 2.42687 -1.42106 1.37185 -2.85571 -2.48940 -0.43378 -2.75999 -0.56278 -2.42413 -0.23775 -2.78647 -0.63596 -0.42817 1.72234 -2.40227 1.95788 1.30165 -0.62139 0.02843 2.01919 0.97641 -0.86292 0.86342 -1.05179 2.70235 0.78713 -0.00000 -0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00023 0.00030 -0.00039 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00039 -0.00001 0.00013 -0.00003 -0.00002 0.00001 -0.00001 -0.00108 0.00001 0.00008 0.00010 -0.00038 -0.00060 0.00050 0.00012 -0.00024 -0.00036 0.00040 -0.00052 -0.00000 -0.00005 -0.00007 0.00084 -0.00029 0.00028 0.00013 -0.00000 0.00002 0.00060 -0.00050 0.00043 0.00012 -0.00008 0.00013 0.00024 0.00003 0.00007 0.00034 0.00019 0.00009 -0.00008 0.00027 -0.00034 -0.00037 -0.00031 0.00071 0.00077 -0.00042 -0.00022 -0.00144 -0.00124 -0.00003 -0.00028 -0.00106 -0.00018 0.00178 0.00175 0.00113 0.00110 -0.00116 -0.00139 -0.00040 -0.00062 0.00038 0.00061 0.00026 0.00006 0.00010 -0.00051 0.00024 -0.00038 -0.00001 -0.00006 0.00023 0.00030 -0.00039 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00039 -0.00001 0.00013 -0.00003 -0.00002 0.00001 -0.00001 -0.00108 0.00001 0.00008 0.00010 -0.00039 -0.00060 0.00050 0.00012 -0.00024 -0.00036 0.00040 -0.00053 -0.00000 -0.00005 -0.00007 0.00084 -0.00029 0.00028 0.00013 -0.00000 0.00002 0.00060 -0.00050 0.00043 0.00012 -0.00008 0.00013 0.00024 0.00003 0.00007 0.00034 0.00019 0.00009 -0.00008 0.00027 -0.00034 -0.00037 -0.00031 0.00071 0.00077 -0.00042 -0.00022 -0.00144 -0.00124 -0.00003 -0.00028 -0.00106 -0.00018 0.00178 0.00175 0.00113 0.00110 -0.00116 -0.00139 -0.00040 -0.00062 0.00038 0.00061 0.00026 0.00006 0.00010 -0.00051 0.00024 -0.00038 1.81781 1.88117 3.34091 3.15504 3.54623 1.84237 1.81450 1.87681 3.20539 1.81720 1.86034 3.17493 1.81673 3.61981 1.81744 1.86970 1.83308 1.84161 3.44376 1.83279 1.85783 1.86404 2.10184 2.02232 2.76848 1.87661 2.28114 1.91203 2.23586 1.82742 1.86441 1.85546 1.69981 2.11081 2.03164 1.89305 1.84584 1.81303 1.77496 1.77856 2.72440 1.87499 1.94846 1.79560 3.05397 2.98719 3.09270 2.94792 2.94008 3.16184 3.10121 2.93106 3.12391 3.38429 -1.49452 0.94079 2.42758 -1.42029 1.37143 -2.85593 -2.49085 -0.43502 -2.76002 -0.56306 -2.42519 -0.23793 -2.78469 -0.63421 -0.42704 1.72344 -2.40343 1.95649 1.30125 -0.62201 0.02881 2.01980 0.97668 -0.86286 0.86352 -1.05231 2.70259 0.78675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000006 0.002754 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.327837e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.6951331737 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) -0.0174854434 0.000000 0.961946 0.000000 0.995507 1.571562 0.000000 3.556242 4.067651 4.338351 0.000000 4.082292 4.923001 3.423346 5.603710 0.000000 5.014185 5.855132 4.333804 6.370461 0.960208 0.000000 2.738036 3.363108 3.303359 1.876793 4.352169 5.194993 0.000000 3.258254 3.744919 3.762164 2.583296 4.719545 5.554966 0.961624 0.000000 3.837099 4.760106 3.385963 4.799348 0.993158 1.575553 3.732573 4.220485 0.000000 1.767810 2.402925 2.377786 2.330510 4.078546 4.993882 0.984456 1.562638 3.586368 0.000000 4.009061 4.464501 4.815024 0.974930 6.172817 6.901206 2.807111 3.550717 5.329738 3.109699 0.000000 4.897085 5.398798 5.656376 1.549598 6.636943 7.290309 3.350632 4.015568 5.731265 3.843179 0.961377 0.000000 2.662398 3.124342 1.669417 5.735226 2.673829 3.414098 4.537290 4.914469 3.092533 3.747723 6.223534 6.985958 0.000000 3.207866 3.596719 2.267334 6.289635 3.116944 3.691227 5.286014 5.753001 3.543570 4.480398 6.663153 7.429760 0.961761 0.000000 3.096262 3.753802 2.193452 5.659346 1.696233 2.433920 4.391915 4.769984 2.234332 3.765441 6.190487 6.856809 0.989412 1.555817 0.000000 2.918379 3.605761 3.281332 2.987508 4.469185 5.123538 3.460322 4.408645 3.752882 3.130050 2.834188 3.465496 4.268903 4.398047 4.257185 0.000000 2.004785 2.649795 2.429704 3.040679 4.300810 5.068944 3.165941 4.048977 3.728776 2.590970 3.069939 3.869528 3.609309 3.799775 3.769304 0.970021 0.000000 3.243183 3.847089 3.824279 2.258371 5.129217 5.808474 3.219037 4.166093 4.335431 3.077605 1.915454 2.546395 5.014635 5.243339 5.005405 0.974542 1.531073 0.000000 3.738860 4.693683 3.715634 3.452217 2.665517 3.169967 2.913022 3.618289 1.680307 3.047942 3.882044 4.154072 4.108352 4.550583 3.502328 2.775494 3.051558 3.084085 0.000000 3.438042 4.350622 3.582164 2.793708 3.063092 3.706460 2.022083 2.682086 2.176919 2.345759 3.412170 3.710605 4.245603 4.841378 3.733764 2.970743 3.084842 3.054002 0.969868 0.000000 3.360466 4.284659 3.435852 3.169260 3.144510 3.701924 3.013473 3.872676 2.237807 2.972293 3.406087 3.782262 4.012125 4.325814 3.588896 1.822931 2.231815 2.236874 0.983084 1.527192 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:-.1652,1.8514,.2379;-.0635,2.7989,.369;-1.138,1.6812,.1124;2.7871,-.0902,.6392;-2.6491,-1.3882,.2338;-3.2148,-2.1202,-.0235;1.2233,-.0207,1.6746;1.1473,.0693,2.629;-1.711,-1.6553,.0467;.6916,.7061,1.2767;3.3584,-.0216,-.1478;3.9503,-.7785,-.1186;-2.7323,1.2575,-.1439;-3.0855,1.4312,-1.0214;-2.823,.2819,-.0061;1.0446,.1225,-1.7781;.6632,.8806,-1.3082;1.9637,.0863,-1.4563;-.0594,-1.8622,-.1826;.3881,-1.5216,.6075;.2831,-1.2798,-.8967; 1.6494577 0.8023560 0.7128420 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= 4.13D-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 -535.320749880071 -535.320749880 1 5.336105163174e+02 -2.033847989332e+03 5.812390754046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D+01 1.20D+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= 1.58D+00 2.53D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.53D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.20D-05 1.01D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.28D-08 2.56D-05. 38 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.04D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.48D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.628 -0.124 60.225 0.936 -0.834 56.666 73.696 -0.509 71.240 1.200 -0.694 68.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1679.100S Mon Apr 24 13:29:37 2023 -19.14841 -19.14675 -19.13217 -19.12743 -19.12022 -19.10834 -19.10517 -1.04366 -1.03271 -1.02068 -1.01666 -1.00943 -0.99825 -0.98760 -0.56647 -0.56073 -0.54808 -0.54157 -0.53309 -0.51559 -0.51455 -0.44904 -0.43383 -0.40996 -0.40250 -0.39638 -0.37954 -0.36421 -0.34523 -0.34273 -0.33096 -0.32245 -0.31698 -0.30867 -0.29889 -0.00752 0.02186 0.03564 0.04281 0.05759 0.08164 0.09762 0.10875 0.11695 0.12435 0.12989 0.13700 0.13909 0.15613 0.15779 0.17333 0.18012 0.18851 0.19791 0.20475 0.20551 0.21914 0.22166 0.22809 0.23028 0.23937 0.24208 0.25484 0.26173 0.26788 0.27262 0.27712 0.28988 0.29528 0.30396 0.33981 0.35489 0.37755 0.38778 0.41106 0.44218 0.46220 0.48783 0.49745 0.51280 0.53465 0.54040 0.55944 0.56316 0.57150 0.58355 0.58518 0.60202 0.62308 0.63446 0.64572 0.91457 0.92151 0.94590 0.95735 0.96740 0.98179 0.99763 1.00193 1.01510 1.02086 1.02671 1.03397 1.04371 1.05155 1.06335 1.07030 1.07516 1.09256 1.10538 1.11619 1.12433 1.20435 1.21853 1.23598 1.25169 1.27714 1.29962 1.30893 1.32177 1.33059 1.33449 1.35319 1.36437 1.38057 1.38979 1.40935 1.42702 1.43269 1.47662 1.48567 1.50641 1.55377 1.56474 1.58774 1.59948 1.60647 1.63497 1.67219 1.67523 1.69223 1.73905 1.76305 1.77935 1.79008 1.82563 1.84415 2.00946 2.01025 2.01641 2.02847 2.03903 2.16981 2.17154 2.25612 2.27776 2.30017 2.30409 2.33385 2.34327 2.40835 2.44809 2.47095 2.47421 2.49323 2.52706 2.61432 2.65590 2.65880 2.68942 2.70597 2.74084 2.76863 2.78012 2.80452 3.06228 3.08671 3.09744 3.10126 3.11024 3.11909 3.13130 3.13897 3.14245 3.15634 3.17217 3.17901 3.19365 3.20300 3.28211 3.29870 3.30369 3.30989 3.31861 3.35296 3.39427 3.65827 3.68759 3.69671 3.70274 3.72060 3.74557 3.77927 3.88787 3.89106 3.90194 3.90599 3.91309 3.93218 3.94249 4.95396 4.97761 4.98895 4.99800 5.00507 5.02830 5.05232 5.34418 5.37322 5.38162 5.40654 5.42492 5.46452 5.47941 5.63983 5.64538 5.65024 5.66079 5.68030 5.68451 5.69152 49.85961 49.86906 49.87720 49.90167 49.92160 49.92595 49.96429 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 -0.756838 0.298274 0.444796 0.346689 -0.729550 0.289210 -0.694299 0.301929 0.423608 0.381138 -0.620921 0.262647 -0.677987 0.263703 0.422631 -0.630634 0.309281 0.347321 -0.641374 0.309597 0.350782 -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 -0.013769 -0.016731 -0.011233 -0.011585 0.008346 0.025967 0.019004 -0.00000 -1.89746613e-01 5.01868764e-01 8.34715762e-01 6.76278026e+01 -1.24275380e-01 6.02249434e+01 9.36348254e-01 -8.33579823e-01 5.66663375e+01 -0.0014 -0.0011 -0.0007 1.8393 3.2905 3.7788 34.3260 43.2265 48.4286 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 34.3241 43.2257 48.4274 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-0.505526 19 0.581824e+00 -0.235208 -0.541587 20 0.566200e+00 -0.247030 -0.568808 21 0.488212e+00 -0.311392 -0.717005 22 0.375360e+00 -0.425552 -0.979870 23 0.362413e+00 -0.440796 -1.014970 24 0.318412e+00 -0.497010 -1.144408 25 0.311480e+00 -0.506569 -1.166419 26 0.298071e+00 -0.525680 -1.210423 27 0.287750e+00 -0.540984 -1.245662 28 0.265147e+00 -0.576513 -1.327471 0.319881e+07 6.504988 14.978288 1 0.655108e+01 0.816313 1.879631 2 0.531138e+01 0.725207 1.669852 3 0.479854e+01 0.681109 1.568311 4 0.346505e+01 0.539710 1.242728 5 0.314665e+01 0.497849 1.146339 6 0.255682e+01 0.407700 0.938764 7 0.189999e+01 0.278752 0.641849 8 0.186342e+01 0.270310 0.622413 9 0.165296e+01 0.218263 0.502569 10 0.160660e+01 0.205907 0.474118 11 0.159996e+01 0.204110 0.469981 12 0.154965e+01 0.190234 0.438030 13 0.153511e+01 0.186140 0.428603 14 0.147816e+01 0.169723 0.390801 15 0.137974e+01 0.139799 0.321898 16 0.133733e+01 0.126240 0.290677 17 0.130531e+01 0.115714 0.266442 18 0.128348e+01 0.108388 0.249573 19 0.126715e+01 0.102828 0.236771 20 0.125537e+01 0.098771 0.227430 21 0.119882e+01 0.078754 0.181339 22 0.112522e+01 0.051236 0.117975 23 0.111753e+01 0.048259 0.111121 24 0.109278e+01 0.038532 0.088724 25 0.108908e+01 0.037061 0.085337 26 0.108211e+01 0.034269 0.078908 27 0.107689e+01 0.032171 0.074076 28 0.106595e+01 0.027738 0.063869 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.893547e+06 5.951117 13.702954 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4823 1.2756 2.1216 2.5221 -42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447 1.0352 1.6157 -2.6509 -1.9307 10.6579 -0.3447 -4.5607 27.3901 33.9011 -9.2615 -41.3792 -18.2650 0.0170 3.9045 -0.3496 4.8104 -1072.7430 -412.1859 -274.3012 -44.4587 75.7076 35.9982 2.5237 47.8605 3.3538 -228.0586 -240.4623 -127.3250 -11.5878 19.5823 -13.0269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3207499 1.428E-9 1.047E-5 0.1757969 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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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; 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 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF70 gas 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 35 383.6951331737 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) -0.0174854434 0.000000 0.961946 0.000000 0.995507 1.571562 0.000000 3.556242 4.067651 4.338351 0.000000 4.082292 4.923001 3.423346 5.603710 0.000000 5.014185 5.855132 4.333804 6.370461 0.960208 0.000000 2.738036 3.363108 3.303359 1.876793 4.352169 5.194993 0.000000 3.258254 3.744919 3.762164 2.583296 4.719545 5.554966 0.961624 0.000000 3.837099 4.760106 3.385963 4.799348 0.993158 1.575553 3.732573 4.220485 0.000000 1.767810 2.402925 2.377786 2.330510 4.078546 4.993882 0.984456 1.562638 3.586368 0.000000 4.009061 4.464501 4.815024 0.974930 6.172817 6.901206 2.807111 3.550717 5.329738 3.109699 0.000000 4.897085 5.398798 5.656376 1.549598 6.636943 7.290309 3.350632 4.015568 5.731265 3.843179 0.961377 0.000000 2.662398 3.124342 1.669417 5.735226 2.673829 3.414098 4.537290 4.914469 3.092533 3.747723 6.223534 6.985958 0.000000 3.207866 3.596719 2.267334 6.289635 3.116944 3.691227 5.286014 5.753001 3.543570 4.480398 6.663153 7.429760 0.961761 0.000000 3.096262 3.753802 2.193452 5.659346 1.696233 2.433920 4.391915 4.769984 2.234332 3.765441 6.190487 6.856809 0.989412 1.555817 0.000000 2.918379 3.605761 3.281332 2.987508 4.469185 5.123538 3.460322 4.408645 3.752882 3.130050 2.834188 3.465496 4.268903 4.398047 4.257185 0.000000 2.004785 2.649795 2.429704 3.040679 4.300810 5.068944 3.165941 4.048977 3.728776 2.590970 3.069939 3.869528 3.609309 3.799775 3.769304 0.970021 0.000000 3.243183 3.847089 3.824279 2.258371 5.129217 5.808474 3.219037 4.166093 4.335431 3.077605 1.915454 2.546395 5.014635 5.243339 5.005405 0.974542 1.531073 0.000000 3.738860 4.693683 3.715634 3.452217 2.665517 3.169967 2.913022 3.618289 1.680307 3.047942 3.882044 4.154072 4.108352 4.550583 3.502328 2.775494 3.051558 3.084085 0.000000 3.438042 4.350622 3.582164 2.793708 3.063092 3.706460 2.022083 2.682086 2.176919 2.345759 3.412170 3.710605 4.245603 4.841378 3.733764 2.970743 3.084842 3.054002 0.969868 0.000000 3.360466 4.284659 3.435852 3.169260 3.144510 3.701924 3.013473 3.872676 2.237807 2.972293 3.406087 3.782262 4.012125 4.325814 3.588896 1.822931 2.231815 2.236874 0.983084 1.527192 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:-.1652,1.8514,.2379;-.0635,2.7989,.369;-1.138,1.6812,.1124;2.7871,-.0902,.6392;-2.6491,-1.3882,.2338;-3.2148,-2.1202,-.0235;1.2233,-.0207,1.6746;1.1473,.0693,2.629;-1.711,-1.6553,.0467;.6916,.7061,1.2767;3.3584,-.0216,-.1478;3.9503,-.7785,-.1186;-2.7323,1.2575,-.1439;-3.0855,1.4312,-1.0214;-2.823,.2819,-.0061;1.0446,.1225,-1.7781;.6632,.8806,-1.3082;1.9637,.0863,-1.4563;-.0594,-1.8622,-.1826;.3881,-1.5216,.6075;.2831,-1.2798,-.8967; 1.6494577 0.8023560 0.7128420 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= 4.13D-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 -535.320749880070 -535.320749880 1 5.336105166451e+02 -2.033847989746e+03 5.812390754905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT35.400S Mon Apr 24 13:29:42 2023 -19.14841 -19.14675 -19.13217 -19.12743 -19.12022 -19.10834 -19.10517 -1.04366 -1.03271 -1.02068 -1.01666 -1.00943 -0.99825 -0.98760 -0.56647 -0.56073 -0.54808 -0.54157 -0.53309 -0.51559 -0.51455 -0.44904 -0.43383 -0.40996 -0.40250 -0.39638 -0.37954 -0.36421 -0.34523 -0.34273 -0.33096 -0.32245 -0.31698 -0.30867 -0.29889 -0.00752 0.02186 0.03564 0.04281 0.05759 0.08164 0.09762 0.10875 0.11695 0.12435 0.12989 0.13700 0.13909 0.15613 0.15779 0.17333 0.18012 0.18851 0.19791 0.20475 0.20551 0.21914 0.22166 0.22809 0.23028 0.23937 0.24208 0.25484 0.26173 0.26788 0.27262 0.27712 0.28988 0.29528 0.30396 0.33981 0.35489 0.37755 0.38778 0.41106 0.44218 0.46220 0.48783 0.49745 0.51280 0.53465 0.54040 0.55944 0.56316 0.57150 0.58355 0.58518 0.60202 0.62308 0.63446 0.64572 0.91457 0.92151 0.94590 0.95735 0.96740 0.98179 0.99763 1.00193 1.01510 1.02086 1.02672 1.03397 1.04371 1.05155 1.06335 1.07030 1.07516 1.09256 1.10538 1.11619 1.12433 1.20435 1.21853 1.23598 1.25169 1.27714 1.29962 1.30893 1.32177 1.33059 1.33449 1.35319 1.36437 1.38057 1.38979 1.40935 1.42702 1.43269 1.47662 1.48567 1.50641 1.55377 1.56474 1.58774 1.59948 1.60647 1.63497 1.67219 1.67523 1.69223 1.73905 1.76305 1.77935 1.79008 1.82563 1.84415 2.00946 2.01025 2.01641 2.02847 2.03903 2.16981 2.17154 2.25612 2.27776 2.30017 2.30409 2.33385 2.34327 2.40835 2.44809 2.47095 2.47421 2.49323 2.52706 2.61432 2.65590 2.65880 2.68942 2.70597 2.74084 2.76863 2.78012 2.80452 3.06228 3.08671 3.09744 3.10126 3.11024 3.11909 3.13130 3.13897 3.14245 3.15634 3.17217 3.17901 3.19365 3.20300 3.28211 3.29870 3.30369 3.30989 3.31861 3.35296 3.39427 3.65827 3.68759 3.69671 3.70274 3.72060 3.74557 3.77927 3.88787 3.89106 3.90194 3.90599 3.91309 3.93218 3.94249 4.95396 4.97761 4.98895 4.99800 5.00507 5.02830 5.05232 5.34418 5.37322 5.38162 5.40654 5.42491 5.46452 5.47941 5.63983 5.64538 5.65024 5.66079 5.68031 5.68451 5.69152 49.85961 49.86906 49.87720 49.90167 49.92160 49.92595 49.96429 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 -0.756838 0.298274 0.444796 0.346689 -0.729550 0.289210 -0.694299 0.301929 0.423608 0.381138 -0.620921 0.262647 -0.677987 0.263703 0.422631 -0.630634 0.309280 0.347321 -0.641374 0.309597 0.350782 -0.00000 -0.4823 1.2756 2.1216 2.5221 -42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447 1.0352 1.6157 -2.6509 -1.9307 10.6579 -0.3447 -4.5607 27.3901 33.9011 -9.2615 -41.3792 -18.2650 0.0170 3.9045 -0.3496 4.8104 -1072.7430 -412.1859 -274.3012 -44.4587 75.7076 35.9982 2.5237 47.8605 3.3538 -228.0586 -240.4623 -127.3250 -11.5878 19.5823 -13.0269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3207499 RMSD=1.650e-09 Dipole=-0.7408028,0.2304017,-0.6186703 Quadrupole=-8.6854204,7.6505283,1.0348921,-0.1256827,0.3133476,-0.4904561 PG=C01 [X(H14O7)] 0 -0.2049079529 -0.4495541879 -1.7947724976 0 -0.1983281946 -0.5435466295 -2.7520924154 0 -0.7350999512 -1.2112567557 -1.434577176 0 1.2769999585 2.5226919952 -0.52333248 0 -1.9291698269 -1.4636517058 1.7638278686 0 -2.1241404056 -1.8513281156 2.6203863412 0 -0.5123392063 1.956463496 -0.5245736436 0 -1.2915097714 2.4533612125 -0.7904824356 0 -1.2001883536 -0.8018755094 1.8942130878 0 -0.5113812032 1.1247385117 -1.0512476627 0 2.2497100387 2.4573782829 -0.5309827644 0 2.5696695705 3.1192381222 0.0885439225 0 -1.571511628 -2.4521888929 -0.6946755456 0 -1.1127182895 -3.2944222661 -0.6230169335 0 -1.7794773344 -2.179793554 0.2334882702 0 2.0391305673 -0.305328457 0.0654489264 0 1.4688956863 -0.507187239 -0.692855376 0 2.3746072115 0.5894039308 -0.1259696636 0 0.0181942656 0.3544134464 1.8498037405 0 -0.2900371663 1.0790149609 1.2835977829 0 0.8123818064 0.025886334 1.3725309572 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 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF70 gas 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 35 383.6951331737 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) -0.0174854434 0.000000 0.961946 0.000000 0.995507 1.571562 0.000000 3.556242 4.067651 4.338351 0.000000 4.082292 4.923001 3.423346 5.603710 0.000000 5.014185 5.855132 4.333804 6.370461 0.960208 0.000000 2.738036 3.363108 3.303359 1.876793 4.352169 5.194993 0.000000 3.258254 3.744919 3.762164 2.583296 4.719545 5.554966 0.961624 0.000000 3.837099 4.760106 3.385963 4.799348 0.993158 1.575553 3.732573 4.220485 0.000000 1.767810 2.402925 2.377786 2.330510 4.078546 4.993882 0.984456 1.562638 3.586368 0.000000 4.009061 4.464501 4.815024 0.974930 6.172817 6.901206 2.807111 3.550717 5.329738 3.109699 0.000000 4.897085 5.398798 5.656376 1.549598 6.636943 7.290309 3.350632 4.015568 5.731265 3.843179 0.961377 0.000000 2.662398 3.124342 1.669417 5.735226 2.673829 3.414098 4.537290 4.914469 3.092533 3.747723 6.223534 6.985958 0.000000 3.207866 3.596719 2.267334 6.289635 3.116944 3.691227 5.286014 5.753001 3.543570 4.480398 6.663153 7.429760 0.961761 0.000000 3.096262 3.753802 2.193452 5.659346 1.696233 2.433920 4.391915 4.769984 2.234332 3.765441 6.190487 6.856809 0.989412 1.555817 0.000000 2.918379 3.605761 3.281332 2.987508 4.469185 5.123538 3.460322 4.408645 3.752882 3.130050 2.834188 3.465496 4.268903 4.398047 4.257185 0.000000 2.004785 2.649795 2.429704 3.040679 4.300810 5.068944 3.165941 4.048977 3.728776 2.590970 3.069939 3.869528 3.609309 3.799775 3.769304 0.970021 0.000000 3.243183 3.847089 3.824279 2.258371 5.129217 5.808474 3.219037 4.166093 4.335431 3.077605 1.915454 2.546395 5.014635 5.243339 5.005405 0.974542 1.531073 0.000000 3.738860 4.693683 3.715634 3.452217 2.665517 3.169967 2.913022 3.618289 1.680307 3.047942 3.882044 4.154072 4.108352 4.550583 3.502328 2.775494 3.051558 3.084085 0.000000 3.438042 4.350622 3.582164 2.793708 3.063092 3.706460 2.022083 2.682086 2.176919 2.345759 3.412170 3.710605 4.245603 4.841378 3.733764 2.970743 3.084842 3.054002 0.969868 0.000000 3.360466 4.284659 3.435852 3.169260 3.144510 3.701924 3.013473 3.872676 2.237807 2.972293 3.406087 3.782262 4.012125 4.325814 3.588896 1.822931 2.231815 2.236874 0.983084 1.527192 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:-.1652,1.8514,.2379;-.0635,2.7989,.369;-1.138,1.6812,.1124;2.7871,-.0902,.6392;-2.6491,-1.3882,.2338;-3.2148,-2.1202,-.0235;1.2233,-.0207,1.6746;1.1473,.0693,2.629;-1.711,-1.6553,.0467;.6916,.7061,1.2767;3.3584,-.0216,-.1478;3.9503,-.7785,-.1186;-2.7323,1.2575,-.1439;-3.0855,1.4312,-1.0214;-2.823,.2819,-.0061;1.0446,.1225,-1.7781;.6632,.8806,-1.3082;1.9637,.0863,-1.4563;-.0594,-1.8622,-.1826;.3881,-1.5216,.6075;.2831,-1.2798,-.8967; 1.6494577 0.8023560 0.7128420 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= 4.13D-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 -535.320749880070 -535.320749880 1 5.336105166451e+02 -2.033847989746e+03 5.812390754905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1300 173.89 0.0220 0.000 35 36 0.69968 -535.058728331 2 Singlet-A 7.3896 167.78 0.0283 0.000 34 36 0.69687 3 Singlet-A 7.6174 162.77 0.0391 0.000 33 36 0.65927 33 37 0.16546 33 38 -0.12626 4 Singlet-A 7.6970 161.08 0.0350 0.000 32 36 0.63740 32 37 -0.19226 32 39 0.12732 35 37 -0.13876 5 Singlet-A 7.8749 157.44 0.0338 0.000 29 36 0.12312 31 36 0.63969 31 37 0.20841 6 Singlet-A 8.0051 154.88 0.0034 0.000 30 36 0.18993 32 36 0.17130 35 37 0.63817 7 Singlet-A 8.0544 153.93 0.0575 0.000 29 37 0.10532 30 36 0.62355 34 37 -0.12321 35 37 -0.20122 8 Singlet-A 8.1261 152.58 0.0862 0.000 29 36 0.63225 30 37 0.10298 34 37 0.11189 9 Singlet-A 8.2686 149.94 0.0023 0.000 29 36 -0.10762 33 36 -0.12225 33 37 0.18916 33 38 -0.16479 34 37 0.58868 35 38 0.15560 10 Singlet-A 8.3284 148.87 0.0171 0.000 33 36 -0.18218 33 37 0.44834 33 38 -0.32099 33 40 -0.10329 34 37 -0.31452 35 38 0.13912 11 Singlet-A 8.3849 147.87 0.0205 0.000 32 36 0.12828 32 37 0.26719 32 39 -0.18468 33 37 -0.12009 33 38 0.12666 35 37 -0.12526 35 38 0.46613 35 39 -0.27346 12 Singlet-A 8.4341 147.00 0.0107 0.000 32 36 -0.14008 32 37 -0.25680 32 38 -0.12327 32 39 0.19349 35 38 0.45961 35 39 0.34543 13 Singlet-A 8.5537 144.95 0.0147 0.000 32 36 0.12937 32 37 0.36949 32 38 0.11189 32 39 -0.16712 34 38 -0.15926 35 39 0.49595 14 Singlet-A 8.5629 144.79 0.0177 0.000 28 36 0.12809 31 36 -0.11694 31 37 0.20806 33 37 0.19451 33 38 0.14093 33 40 0.16091 34 38 0.51876 15 Singlet-A 8.6231 143.78 0.0171 0.000 31 36 0.19979 31 37 -0.35086 31 38 0.12957 33 37 -0.14997 33 38 -0.23275 33 40 -0.19372 34 38 0.38523 16 Singlet-A 8.7455 141.77 0.0041 0.000 31 37 0.39606 31 38 -0.11693 31 40 0.14655 33 37 -0.35709 33 38 -0.37187 33 40 -0.10657 17 Singlet-A 8.8229 140.53 0.0075 0.000 28 36 0.40536 34 39 0.52920 18 Singlet-A 8.8624 139.90 0.0062 0.000 28 36 0.49041 34 39 -0.45156 19 Singlet-A 8.9559 138.44 0.0133 0.000 32 37 0.38962 32 38 -0.10195 32 39 0.54939 20 Singlet-A 9.0204 137.45 0.0047 0.000 29 36 -0.15313 29 37 0.20335 29 38 0.14363 30 37 0.41032 30 38 0.15969 31 37 0.15703 31 38 0.32539 33 40 -0.11934 35 40 0.14098 PT1627.300S Mon Apr 24 13:33:07 2023 -19.14841 -19.14675 -19.13217 -19.12743 -19.12022 -19.10834 -19.10517 -1.04366 -1.03271 -1.02068 -1.01666 -1.00943 -0.99825 -0.98760 -0.56647 -0.56073 -0.54808 -0.54157 -0.53309 -0.51559 -0.51455 -0.44904 -0.43383 -0.40996 -0.40250 -0.39638 -0.37954 -0.36421 -0.34523 -0.34273 -0.33096 -0.32245 -0.31698 -0.30867 -0.29889 -0.00752 0.02186 0.03564 0.04281 0.05759 0.08164 0.09762 0.10875 0.11695 0.12435 0.12989 0.13700 0.13909 0.15613 0.15779 0.17333 0.18012 0.18851 0.19791 0.20475 0.20551 0.21914 0.22166 0.22809 0.23028 0.23937 0.24208 0.25484 0.26173 0.26788 0.27262 0.27712 0.28988 0.29528 0.30396 0.33981 0.35489 0.37755 0.38778 0.41106 0.44218 0.46220 0.48783 0.49745 0.51280 0.53465 0.54040 0.55944 0.56316 0.57150 0.58355 0.58518 0.60202 0.62308 0.63446 0.64572 0.91457 0.92151 0.94590 0.95735 0.96740 0.98179 0.99763 1.00193 1.01510 1.02086 1.02672 1.03397 1.04371 1.05155 1.06335 1.07030 1.07516 1.09256 1.10538 1.11619 1.12433 1.20435 1.21853 1.23598 1.25169 1.27714 1.29962 1.30893 1.32177 1.33059 1.33449 1.35319 1.36437 1.38057 1.38979 1.40935 1.42702 1.43269 1.47662 1.48567 1.50641 1.55377 1.56474 1.58774 1.59948 1.60647 1.63497 1.67219 1.67523 1.69223 1.73905 1.76305 1.77935 1.79008 1.82563 1.84415 2.00946 2.01025 2.01641 2.02847 2.03903 2.16981 2.17154 2.25612 2.27776 2.30017 2.30409 2.33385 2.34327 2.40835 2.44809 2.47095 2.47421 2.49323 2.52706 2.61432 2.65590 2.65880 2.68942 2.70597 2.74084 2.76863 2.78012 2.80452 3.06228 3.08671 3.09744 3.10126 3.11024 3.11909 3.13130 3.13897 3.14245 3.15634 3.17217 3.17901 3.19365 3.20300 3.28211 3.29870 3.30369 3.30989 3.31861 3.35296 3.39427 3.65827 3.68759 3.69671 3.70274 3.72060 3.74557 3.77927 3.88787 3.89106 3.90194 3.90599 3.91309 3.93218 3.94249 4.95396 4.97761 4.98895 4.99800 5.00507 5.02830 5.05232 5.34418 5.37322 5.38162 5.40654 5.42491 5.46452 5.47941 5.63983 5.64538 5.65024 5.66079 5.68031 5.68451 5.69152 49.85961 49.86906 49.87720 49.90167 49.92160 49.92595 49.96429 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 -0.756838 0.298274 0.444796 0.346689 -0.729550 0.289210 -0.694299 0.301929 0.423608 0.381138 -0.620921 0.262647 -0.677987 0.263703 0.422631 -0.630634 0.309280 0.347321 -0.641374 0.309597 0.350782 -0.00000 -0.4823 1.2756 2.1216 2.5221 -42.1684 -41.5878 -45.8544 -1.9307 10.6579 -0.3447 1.0352 1.6157 -2.6509 -1.9307 10.6579 -0.3447 -4.5607 27.3901 33.9011 -9.2615 -41.3792 -18.2650 0.0170 3.9045 -0.3496 4.8104 -1072.7430 -412.1859 -274.3012 -44.4587 75.7076 35.9982 2.5237 47.8605 3.3538 -228.0586 -240.4623 -127.3250 -11.5878 19.5823 -13.0269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3207499 RMSD=1.650e-09 PG=C01 [X(H14O7)] 0 -0.2049079529 -0.4495541879 -1.7947724976 0 -0.1983281946 -0.5435466295 -2.7520924154 0 -0.7350999512 -1.2112567557 -1.434577176 0 1.2769999585 2.5226919952 -0.52333248 0 -1.9291698269 -1.4636517058 1.7638278686 0 -2.1241404056 -1.8513281156 2.6203863412 0 -0.5123392063 1.956463496 -0.5245736436 0 -1.2915097714 2.4533612125 -0.7904824356 0 -1.2001883536 -0.8018755094 1.8942130878 0 -0.5113812032 1.1247385117 -1.0512476627 0 2.2497100387 2.4573782829 -0.5309827644 0 2.5696695705 3.1192381222 0.0885439225 0 -1.571511628 -2.4521888929 -0.6946755456 0 -1.1127182895 -3.2944222661 -0.6230169335 0 -1.7794773344 -2.179793554 0.2334882702 0 2.0391305673 -0.305328457 0.0654489264 0 1.4688956863 -0.507187239 -0.692855376 0 2.3746072115 0.5894039308 -0.1259696636 0 0.0181942656 0.3544134464 1.8498037405 0 -0.2900371663 1.0790149609 1.2835977829 0 0.8123818064 0.025886334 1.3725309572 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 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:-.2049,-.4496,-1.7948;-.1983,-.5435,-2.7521;-.7351,-1.2113,-1.4346;1.277,2.5227,-.5233;-1.9292,-1.4637,1.7638;-2.1241,-1.8513,2.6204;-.5123,1.9565,-.5246;-1.2915,2.4534,-.7905;-1.2002,-.8019,1.8942;-.5114,1.1247,-1.0512;2.2497,2.4574,-.531;2.5697,3.1192,.0885;-1.5715,-2.4522,-.6947;-1.1127,-3.2944,-.623;-1.7795,-2.1798,.2335;2.0391,-.3053,.0654;1.4689,-.5072,-.6929;2.3746,.5894,-.126;.0182,.3544,1.8498;-.29,1.079,1.2836;.8124,.0259,1.3725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF70 gas 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 35 383.6951331737 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) -0.0174854434 0.000000 0.961946 0.000000 0.995507 1.571562 0.000000 3.556242 4.067651 4.338351 0.000000 4.082292 4.923001 3.423346 5.603710 0.000000 5.014185 5.855132 4.333804 6.370461 0.960208 0.000000 2.738036 3.363108 3.303359 1.876793 4.352169 5.194993 0.000000 3.258254 3.744919 3.762164 2.583296 4.719545 5.554966 0.961624 0.000000 3.837099 4.760106 3.385963 4.799348 0.993158 1.575553 3.732573 4.220485 0.000000 1.767810 2.402925 2.377786 2.330510 4.078546 4.993882 0.984456 1.562638 3.586368 0.000000 4.009061 4.464501 4.815024 0.974930 6.172817 6.901206 2.807111 3.550717 5.329738 3.109699 0.000000 4.897085 5.398798 5.656376 1.549598 6.636943 7.290309 3.350632 4.015568 5.731265 3.843179 0.961377 0.000000 2.662398 3.124342 1.669417 5.735226 2.673829 3.414098 4.537290 4.914469 3.092533 3.747723 6.223534 6.985958 0.000000 3.207866 3.596719 2.267334 6.289635 3.116944 3.691227 5.286014 5.753001 3.543570 4.480398 6.663153 7.429760 0.961761 0.000000 3.096262 3.753802 2.193452 5.659346 1.696233 2.433920 4.391915 4.769984 2.234332 3.765441 6.190487 6.856809 0.989412 1.555817 0.000000 2.918379 3.605761 3.281332 2.987508 4.469185 5.123538 3.460322 4.408645 3.752882 3.130050 2.834188 3.465496 4.268903 4.398047 4.257185 0.000000 2.004785 2.649795 2.429704 3.040679 4.300810 5.068944 3.165941 4.048977 3.728776 2.590970 3.069939 3.869528 3.609309 3.799775 3.769304 0.970021 0.000000 3.243183 3.847089 3.824279 2.258371 5.129217 5.808474 3.219037 4.166093 4.335431 3.077605 1.915454 2.546395 5.014635 5.243339 5.005405 0.974542 1.531073 0.000000 3.738860 4.693683 3.715634 3.452217 2.665517 3.169967 2.913022 3.618289 1.680307 3.047942 3.882044 4.154072 4.108352 4.550583 3.502328 2.775494 3.051558 3.084085 0.000000 3.438042 4.350622 3.582164 2.793708 3.063092 3.706460 2.022083 2.682086 2.176919 2.345759 3.412170 3.710605 4.245603 4.841378 3.733764 2.970743 3.084842 3.054002 0.969868 0.000000 3.360466 4.284659 3.435852 3.169260 3.144510 3.701924 3.013473 3.872676 2.237807 2.972293 3.406087 3.782262 4.012125 4.325814 3.588896 1.822931 2.231815 2.236874 0.983084 1.527192 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:-.1652,1.8514,.2379;-.0635,2.7989,.369;-1.138,1.6812,.1124;2.7871,-.0902,.6392;-2.6491,-1.3882,.2338;-3.2148,-2.1202,-.0235;1.2233,-.0207,1.6746;1.1473,.0693,2.629;-1.711,-1.6553,.0467;.6916,.7061,1.2767;3.3584,-.0216,-.1478;3.9503,-.7785,-.1186;-2.7323,1.2575,-.1439;-3.0855,1.4312,-1.0214;-2.823,.2819,-.0061;1.0446,.1225,-1.7781;.6632,.8806,-1.3082;1.9637,.0863,-1.4563;-.0594,-1.8622,-.1826;.3881,-1.5216,.6075;.2831,-1.2798,-.8967; 1.6494577 0.8023560 0.7128420 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= 2.49D-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 -535.326465651635 -535.342604810474 -0.016139158839 -535.342709651964 -0.000104841489 -535.342770136688 -0.000060484724 -535.342785009765 -0.000014873077 -535.342785155590 -0.000000145825 -535.342785191904 -0.000000036314 -535.342785195145 -0.000000003242 -535.342785195202 -0.000000000056 -535.342785195 9 5.335498766019e+02 -2.033922059822e+03 5.813517502946e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT504.700S Mon Apr 24 13:34:11 2023 -19.14624 -19.14473 -19.13140 -19.12671 -19.11924 -19.10761 -19.10522 -1.04084 -1.03001 -1.01849 -1.01428 -1.00736 -0.99630 -0.98571 -0.56338 -0.55799 -0.54599 -0.53921 -0.53092 -0.51394 -0.51278 -0.44761 -0.43298 -0.40895 -0.40271 -0.39588 -0.37974 -0.36451 -0.34402 -0.34136 -0.33055 -0.32234 -0.31672 -0.30836 -0.29937 -0.00770 0.02131 0.03475 0.04235 0.05700 0.08069 0.09711 0.10864 0.11720 0.12354 0.12954 0.13643 0.13861 0.15548 0.15684 0.17173 0.17880 0.18573 0.19508 0.20260 0.20321 0.21637 0.21687 0.22391 0.22714 0.23722 0.23933 0.24986 0.25693 0.26487 0.27009 0.27482 0.28495 0.29215 0.30169 0.33050 0.34904 0.37215 0.37747 0.39697 0.42091 0.44170 0.46848 0.47296 0.48840 0.49276 0.50456 0.51958 0.52478 0.53893 0.54594 0.55202 0.56567 0.57382 0.58539 0.58691 0.60010 0.60781 0.61430 0.62885 0.64933 0.65811 0.69455 0.71498 0.72405 0.74050 0.76634 0.76859 0.77869 0.78622 0.80583 0.81230 0.82293 0.82750 0.83565 0.84510 0.85159 0.86285 0.86616 0.89035 0.89517 0.90671 0.91552 0.92567 0.93305 0.94657 0.95362 0.96308 0.97775 0.99298 0.99984 1.01176 1.01948 1.02872 1.03538 1.03885 1.05446 1.06763 1.07597 1.08643 1.09085 1.10749 1.11376 1.11977 1.12609 1.13714 1.15313 1.16023 1.17361 1.18470 1.20849 1.21364 1.22650 1.24134 1.25260 1.25755 1.29182 1.29948 1.30863 1.32149 1.32937 1.33647 1.33909 1.34717 1.36987 1.38610 1.40933 1.42394 1.44890 1.47635 1.50002 1.51374 1.51837 1.52329 1.53913 1.55690 1.56365 1.57684 1.58923 1.63558 1.64461 1.67252 1.70029 1.73135 1.76371 1.77770 1.79822 1.84987 1.88510 1.89528 1.96670 1.98637 2.02377 2.03397 2.04054 2.13381 2.15615 2.21166 2.21975 2.24472 2.30757 2.65573 2.68250 2.69890 2.70997 2.73090 2.73439 2.77417 2.77684 2.81598 2.85416 2.87929 2.91167 2.91876 2.96791 3.07755 3.09275 3.10188 3.13982 3.14941 3.16905 3.19950 3.22668 3.23758 3.25898 3.27314 3.29941 3.30334 3.32559 3.33859 3.35218 3.35990 3.37430 3.39041 3.40798 3.41576 3.41791 3.44177 3.45241 3.45375 3.46761 3.48619 3.49928 3.51569 3.52751 3.53060 3.53382 3.56115 3.58012 3.62862 3.76307 3.77135 3.81138 3.81717 3.84199 3.88836 3.97781 3.98698 4.00386 4.01806 4.03671 4.04720 4.11046 4.12226 4.14278 4.16145 4.17686 4.20459 4.21507 4.24665 4.29989 4.31429 4.31954 4.33187 4.34112 4.35231 4.37277 4.40451 4.61649 4.63141 4.63352 4.64069 4.66386 4.71245 4.74560 4.79927 4.81419 4.83294 4.85011 4.86300 4.87512 4.90270 5.04045 5.04997 5.07638 5.09053 5.09933 5.11141 5.12300 5.14857 5.16519 5.17905 5.19496 5.20616 5.22773 5.22974 5.24363 5.25694 5.28160 5.28396 5.29118 5.30481 5.31364 5.32929 5.33594 5.35652 5.37099 5.39366 5.41086 5.42135 5.43276 5.45706 5.46962 5.48266 5.50072 5.50534 5.51632 5.52618 5.56212 5.56453 5.56794 5.58368 5.59323 5.60798 5.62142 5.63561 5.64650 5.67434 5.68817 5.71876 5.74770 5.76784 5.77607 5.78928 5.80854 5.82114 5.86864 5.90723 6.91795 6.94018 6.95367 6.96531 6.97829 6.98916 7.00393 7.02184 7.02906 7.05430 7.06755 7.07059 7.09125 7.14032 14.33893 14.35386 14.35571 14.36437 14.37102 14.38113 14.38989 14.40310 14.41082 14.41146 14.41848 14.42808 14.43159 14.44043 14.44531 14.44862 14.45921 14.47054 14.47944 14.49363 14.50186 14.65255 14.65607 14.66465 14.66981 14.68042 14.68915 14.70912 15.03584 15.05204 15.05414 15.06663 15.07410 15.10053 15.11201 49.97735 50.00103 50.00718 50.01973 50.03328 50.05401 50.07025 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 -0.727528 0.247303 0.499104 0.362561 -0.722146 0.234012 -0.648057 0.259639 0.479443 0.407328 -0.607934 0.226710 -0.699994 0.229970 0.462137 -0.612884 0.291960 0.336484 -0.665519 0.288929 0.358481 -0.00000 -0.4681 1.2510 1.9960 2.4017 -41.8570 -41.3526 -45.3939 -1.8903 9.9252 -0.2998 1.0108 1.5152 -2.5260 -1.8903 9.9252 -0.2998 -4.1741 26.4799 32.0777 -9.1052 -39.1591 -17.8068 0.0672 3.4097 -0.3440 4.6221 -1067.3837 -410.0587 -270.2518 -41.8497 67.8496 34.3655 3.2948 46.0948 3.2893 -227.1453 -239.4132 -127.1804 -11.4185 18.7844 -13.2485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3427852 RMSD=7.624e-09 Dipole=-0.69964,0.2072328,-0.6003302 Quadrupole=-8.1045455,7.1512984,0.9532471,-0.0677929,0.3351524,-0.415939 PG=C01 [X(H14O7)] 0 -0.2049079529 -0.4495541879 -1.7947724976 0 -0.1983281946 -0.5435466295 -2.7520924154 0 -0.7350999512 -1.2112567557 -1.434577176 0 1.2769999585 2.5226919952 -0.52333248 0 -1.9291698269 -1.4636517058 1.7638278686 0 -2.1241404056 -1.8513281156 2.6203863412 0 -0.5123392063 1.956463496 -0.5245736436 0 -1.2915097714 2.4533612125 -0.7904824356 0 -1.2001883536 -0.8018755094 1.8942130878 0 -0.5113812032 1.1247385117 -1.0512476627 0 2.2497100387 2.4573782829 -0.5309827644 0 2.5696695705 3.1192381222 0.0885439225 0 -1.571511628 -2.4521888929 -0.6946755456 0 -1.1127182895 -3.2944222661 -0.6230169335 0 -1.7794773344 -2.179793554 0.2334882702 0 2.0391305673 -0.305328457 0.0654489264 0 1.4688956863 -0.507187239 -0.692855376 0 2.3746072115 0.5894039308 -0.1259696636 0 0.0181942656 0.3544134464 1.8498037405 0 -0.2900371663 1.0790149609 1.2835977829 0 0.8123818064 0.025886334 1.3725309572