Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF75 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8459,1.876,1.2238;1.0223,1.2411,1.992;1.5583,1.6936,.4865;.3964,-.3923,3.0438;.1833,1.0419,-2.3967;-.0878,1.6895,-3.0558;-1.1519,1.004,.0087;-.0434,1.549,.7744;-.072,.1647,-2.7607;-.7956,1.0611,-.9063;1.1771,.1656,3.1442;1.0525,.6075,3.992;-.6706,-1.4128,-3.234;-.156,-2.0296,-2.7023;-1.5408,-1.4224,-2.8206;2.407,1.3062,-.6682;2.585,.3683,-.4279;1.7436,1.2498,-1.3839;2.5511,-1.2738,.2281;1.5924,-1.3838,.1874;2.7261,-1.1194,1.1623;-1.5141,-.3598,.3622;-.4467,-1.265,.1195;-1.8182,-.3967,1.7293;-2.6209,-.7951,-.378; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071913/Gau-34634.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071913/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF75 #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-BF3/ CONF75 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 18 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0121 1.0413 1.0487 1.5837 1.4845 0.9648 0.963 0.9834 1.7833 1.8718 1.4533 0.9836 1.4547 1.7524 0.9642 0.9632 0.9634 0.9845 0.9775 1.7685 0.9658 0.9629 1.4204 1.401 1.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 18 10 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.959 106.1058 102.8384 105.8705 114.2213 122.0288 100.1618 121.0486 90.2354 101.0769 114.4231 111.7586 103.762 108.41 104.5919 104.1709 101.6278 103.8506 99.3321 101.3383 104.2712 96.2696 101.9746 103.8621 111.6407 108.4122 111.0802 108.24 107.7902 109.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 5 16 5 1 1 1 5 5 16 5 2 3 8 9 10 17 18 2 3 8 9 10 17 18 11 16 7 13 7 19 16 11 16 7 13 7 19 16 14 10 4 4 3 2 8 14 10 4 4 3 2 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4472 181.2406 174.4552 169.2033 167.7514 166.2768 183.8967 182.9664 188.4946 174.8795 186.6039 173.8908 175.4319 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 18 18 6 6 10 10 18 18 6 6 9 9 10 10 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 14 15 14 15 14 15 3 17 3 17 3 17 23 24 25 23 24 25 20 21 20 21 -132.3458 -13.9939 -20.7028 97.6491 -109.7886 140.0283 -1.3012 -111.4842 23.3439 129.1675 -86.591 19.2326 -108.7799 132.9284 136.6282 18.3364 15.7398 -102.5519 163.3443 -89.8185 -79.0438 27.7933 14.5968 121.434 101.806 -158.0458 -113.8416 -13.6934 -14.7446 85.4036 -62.0511 57.091 177.6035 52.056 171.198 -68.2895 59.5778 -44.9599 -42.3393 -146.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 812.1133393900 25 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= 326 RedAO= T EigKep= 1.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 96 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00158 0.00253 0.00306 0.00442 0.00638 0.00691 0.00820 0.00934 0.00975 0.01059 0.01344 0.01653 0.02079 0.02131 0.02555 0.02726 0.02748 0.03203 0.03568 0.03857 0.03978 0.04158 0.04295 0.04966 0.05077 0.05358 0.06020 0.06484 0.06697 0.07441 0.07659 0.07839 0.08054 0.08224 0.08688 0.09257 0.10473 0.10636 0.11983 0.12285 0.12846 0.13508 0.15828 0.18346 0.19341 0.22244 0.23244 0.26973 0.28209 0.32055 0.34582 0.41003 0.41860 0.44453 0.45436 0.49147 0.50549 0.52115 0.53995 0.54124 0.54753 0.55022 0.55475 0.56694 0.58389 0.60733 0.67339 0.87285 -2.02267035e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.90142 1.93728 1.97852 3.08611 2.95987 1.83818 1.82411 1.85918 3.42068 3.58148 2.77999 1.85597 2.72773 3.41185 1.82553 1.82477 1.83598 1.85689 1.84877 3.48494 1.83652 1.83833 2.70562 2.68140 2.69768 1.86630 1.81184 1.77723 1.84865 2.02301 2.03513 1.60792 2.33470 1.48995 1.76020 2.01579 1.94101 1.75051 2.05734 1.85712 1.93033 1.76315 1.82837 1.67279 1.76948 1.83383 1.59771 1.77476 1.78861 1.96195 1.90370 1.94356 1.89059 1.85729 1.90515 2.88969 2.94548 3.14881 2.94744 2.99717 2.85659 2.96501 3.23020 3.26349 3.30501 2.99342 3.31962 3.04174 3.22212 -2.36366 -0.30790 -0.45536 1.60039 -2.03617 2.26856 -0.22345 -2.20190 0.30270 2.14790 -1.54323 0.30196 -1.59492 2.60582 2.76649 0.68404 0.42994 -1.65251 2.20265 -2.17691 -2.07140 -0.16777 -0.72577 1.17786 1.65940 -2.92105 -1.83429 -0.13155 -0.34958 1.35315 -1.20436 0.89282 2.99653 0.78761 2.88479 -1.29469 1.44533 -0.34272 -0.30943 -2.09748 -0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00004 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00011 0.00027 0.00015 0.00004 0.00001 0.00007 -0.00131 0.00031 -0.00030 0.00008 -0.00003 -0.00070 -0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00103 -0.00000 0.00002 -0.00006 0.00011 -0.00002 -0.00010 0.00002 0.00008 -0.00007 0.00081 -0.00035 0.00026 -0.00019 0.00054 0.00005 -0.00022 -0.00010 -0.00040 0.00037 0.00005 0.00031 -0.00044 0.00002 -0.00017 -0.00022 0.00003 0.00044 -0.00031 -0.00003 0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00009 -0.00002 0.00012 0.00007 -0.00031 0.00038 -0.00032 0.00033 0.00017 -0.00029 -0.00005 0.00004 0.00001 0.00011 0.00001 -0.00011 -0.00001 -0.00014 0.00008 0.00026 0.00016 0.00034 0.00007 0.00004 0.00006 0.00003 0.00005 0.00038 -0.00029 0.00003 -0.00002 0.00031 -0.00104 -0.00114 -0.00008 -0.00018 0.00098 0.00088 0.00102 0.00070 -0.00093 -0.00126 -0.00007 -0.00040 0.00028 0.00030 0.00024 0.00013 0.00015 0.00009 -0.00010 -0.00012 0.00009 0.00007 -0.00007 0.00002 0.00015 0.00016 -0.00017 -0.00001 -0.00001 -0.00002 0.00004 0.00024 -0.00048 0.00005 0.00010 -0.00004 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00010 0.00004 -0.00004 0.00008 -0.00002 -0.00019 0.00003 0.00002 -0.00003 0.00012 0.00012 -0.00038 0.00018 0.00028 -0.00024 0.00007 0.00017 0.00003 0.00006 0.00017 -0.00008 0.00010 0.00006 0.00001 -0.00029 0.00002 0.00006 -0.00016 0.00022 -0.00001 -0.00013 -0.00002 0.00004 -0.00001 0.00002 0.00011 -0.00019 0.00018 0.00024 -0.00018 0.00027 0.00011 -0.00006 0.00032 -0.00005 0.00014 0.00042 -0.00012 0.00000 -0.00004 0.00002 0.00013 0.00004 0.00015 0.00007 0.00015 0.00000 0.00008 0.00020 0.00023 0.00015 0.00017 0.00051 0.00021 0.00027 -0.00004 -0.00000 -0.00031 -0.00008 -0.00005 0.00013 0.00016 0.00001 0.00004 -0.00003 -0.00034 0.00007 -0.00024 -0.00000 -0.00031 -0.00023 -0.00033 -0.00019 -0.00001 -0.00011 0.00003 -0.00009 -0.00006 -0.00006 -0.00003 -0.00011 -0.00003 0.00026 0.00043 -0.00002 0.00003 0.00001 0.00005 -0.00128 0.00055 -0.00078 0.00013 0.00006 -0.00074 0.00000 -0.00000 -0.00001 0.00010 -0.00001 -0.00093 0.00004 -0.00002 0.00002 0.00008 -0.00021 -0.00007 0.00004 0.00005 0.00005 0.00093 -0.00073 0.00044 0.00009 0.00030 0.00012 -0.00005 -0.00008 -0.00034 0.00054 -0.00003 0.00041 -0.00039 0.00004 -0.00046 -0.00019 0.00009 0.00028 -0.00010 -0.00004 -0.00007 0.00001 0.00003 -0.00004 0.00003 0.00005 -0.00010 0.00016 0.00035 -0.00011 -0.00003 0.00049 -0.00038 0.00065 0.00012 -0.00015 0.00037 -0.00008 0.00001 0.00007 0.00004 0.00001 0.00003 0.00001 0.00015 0.00040 0.00017 0.00042 0.00027 0.00026 0.00021 0.00020 0.00057 0.00059 -0.00003 -0.00001 -0.00002 -0.00000 -0.00112 -0.00119 0.00005 -0.00002 0.00098 0.00091 0.00099 0.00036 -0.00086 -0.00149 -0.00008 -0.00071 0.00005 -0.00004 0.00005 0.00012 0.00003 0.00012 -0.00019 -0.00019 0.00004 0.00004 1.90131 1.93725 1.97878 3.08654 2.95985 1.83821 1.82412 1.85923 3.41940 3.58204 2.77921 1.85610 2.72779 3.41111 1.82553 1.82476 1.83597 1.85699 1.84876 3.48401 1.83656 1.83831 2.70564 2.68148 2.69747 1.86623 1.81188 1.77728 1.84869 2.02394 2.03440 1.60836 2.33478 1.49025 1.76032 2.01574 1.94093 1.75017 2.05788 1.85709 1.93074 1.76277 1.82841 1.67234 1.76929 1.83391 1.59799 1.77466 1.78857 1.96188 1.90371 1.94359 1.89055 1.85731 1.90520 2.88958 2.94565 3.14917 2.94733 2.99714 2.85708 2.96463 3.23086 3.26362 3.30486 2.99378 3.31954 3.04176 3.22220 -2.36362 -0.30788 -0.45533 1.60040 -2.03602 2.26897 -0.22329 -2.20148 0.30297 2.14816 -1.54302 0.30216 -1.59435 2.60640 2.76646 0.68403 0.42993 -1.65251 2.20154 -2.17809 -2.07134 -0.16779 -0.72478 1.17877 1.66040 -2.92069 -1.83515 -0.13305 -0.34966 1.35244 -1.20430 0.89279 2.99658 0.78774 2.88483 -1.29457 1.44513 -0.34291 -0.30939 -2.09744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.001317 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.529971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 18 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0062 1.0252 1.047 1.6331 1.5663 0.9727 0.9653 0.9838 1.8101 1.8952 1.4711 0.9821 1.4435 1.8055 0.966 0.9656 0.9716 0.9826 0.9783 1.8442 0.9718 0.9728 1.4318 1.4189 1.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 18 10 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.9311 103.8106 101.8275 105.9196 115.91 116.6044 92.1272 133.7682 85.3679 100.8518 115.4965 111.2118 100.2969 117.8771 106.405 110.5999 101.0212 104.7577 95.844 101.3839 105.0706 91.5421 101.686 102.4796 112.4116 109.0742 111.3581 108.3228 106.4146 109.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 5 16 5 1 1 1 5 5 16 2 3 8 9 10 17 18 2 3 8 9 10 17 11 16 7 13 7 19 16 11 16 7 13 7 19 14 10 4 4 3 2 8 14 10 4 4 3 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.7638 180.4136 168.876 171.7253 163.6707 169.8827 185.077 186.9845 189.3632 171.5101 190.2 174.279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 18 18 6 6 10 10 18 18 6 6 9 9 10 10 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 14 15 14 15 14 15 3 17 3 17 3 17 23 24 25 23 24 25 20 21 20 -135.4275 -17.6411 -26.0905 91.6959 -116.664 129.979 -12.8029 -126.1599 17.3437 123.0655 -88.4206 17.3012 -91.382 149.3023 158.5081 39.1924 24.6339 -94.6818 126.2027 -124.7276 -118.6823 -9.6125 -41.5834 67.4863 95.0768 -167.3636 -105.097 -7.5374 -20.0295 77.53 -69.0046 51.155 171.6885 45.1269 165.2865 -74.18 82.8111 -19.6365 -17.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263832621 PCM SMD-Coulomb. 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0.000000 1.006185 0.000000 1.025166 1.632228 0.000000 2.875481 2.044776 3.427779 0.000000 3.867385 4.539333 3.363079 5.462758 0.000000 4.360289 5.153853 3.873890 6.246308 0.965279 0.000000 2.510041 2.920054 2.819747 3.328407 2.775669 3.364453 0.000000 1.046987 1.616026 1.608459 2.805688 3.295456 3.834939 1.471109 0.000000 4.548860 5.113159 4.127101 5.711360 0.983836 1.555850 2.987161 3.842605 0.000000 2.821771 3.407186 2.805020 4.083792 1.810144 2.394864 0.982134 1.916451 2.092070 0.000000 2.617281 1.633101 3.069928 0.972721 5.606785 6.365226 3.771600 2.899716 5.985501 4.407639 0.000000 3.241989 2.252897 3.796788 1.552472 6.519589 7.243745 4.560936 3.627971 6.920498 5.259286 0.966027 0.000000 5.797843 6.188230 5.549607 6.234819 2.770773 3.220844 3.703446 4.931517 1.805473 3.124836 6.729063 7.647733 0.000000 6.239911 6.530068 5.911772 6.439527 3.275476 3.824057 4.305182 5.439839 2.327868 3.765876 6.911045 7.843287 0.965625 0.000000 5.412164 5.713470 5.315922 5.545214 3.035126 3.602657 3.142823 4.478411 2.207791 2.798385 6.134662 7.017024 0.971558 1.534378 0.000000 2.575001 3.009988 1.566296 4.455584 2.861436 3.397891 3.575196 2.855924 3.631378 3.172822 4.094571 4.908562 5.191065 5.388114 5.204338 0.000000 2.812526 2.925956 1.931903 4.006364 3.299288 4.010224 3.714134 3.064266 3.877838 3.448528 3.631724 4.478015 5.208223 5.263033 5.151094 0.982623 0.000000 2.871639 3.430805 2.003827 4.695861 1.895240 2.482386 3.127448 2.803632 2.671988 2.512857 4.528202 5.409493 4.295210 4.544943 4.385999 0.978328 1.556464 0.000000 3.548894 3.127066 3.087461 3.207359 4.499003 5.376265 4.169112 3.692375 4.772404 4.222715 2.900840 3.717324 5.588688 5.450406 5.330288 2.797650 1.844153 3.177147 0.000000 3.527060 3.197564 3.163012 3.024222 3.972991 4.906810 3.536736 3.387210 4.097033 3.593761 3.016075 3.922841 4.726274 4.591340 4.411468 2.945157 2.107567 3.029010 0.971843 0.000000 3.102591 2.460299 2.875607 2.437891 4.907857 5.756731 4.054878 3.367685 5.248968 4.306317 1.983561 2.755813 6.077161 6.044284 5.697901 3.071428 2.252551 3.560687 0.972803 1.516383 0.000000 3.373064 3.383108 3.640046 2.918044 3.477819 4.254233 1.443453 2.464922 3.353472 2.018418 3.598692 4.409768 3.475100 3.850095 2.697711 4.201530 4.003044 3.790530 3.833738 3.012986 3.766550 0.000000 3.683755 3.585042 3.602510 3.132159 3.318130 4.250373 2.389423 3.022173 3.134854 2.525405 3.610157 4.525203 3.307327 3.346621 2.754612 3.687295 3.237762 3.314736 2.797889 1.853903 3.029539 1.431754 0.000000 3.492326 3.161310 4.029301 1.982090 4.773040 5.533764 2.331434 2.789518 4.748997 3.182883 2.881478 3.493596 4.841027 5.150586 4.000651 4.906883 4.597137 4.738496 4.047096 3.387302 3.671671 1.418936 2.310980 0.000000 4.696404 4.784595 4.946023 4.171118 3.931868 4.593854 2.371156 3.710364 3.482994 2.705297 4.947196 5.703257 2.903500 3.334987 1.948327 5.362899 5.208999 4.778963 5.035467 4.123368 5.081817 1.427551 2.289756 2.319636 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8225,-.6593,-1.5353;2.4154,-.074,-.971;1.6318,-1.5057,-.9893;2.2921,1.6932,.0501;-1.6641,-2.0231,-.5657;-2.0835,-2.5743,-1.2381;-.4537,.3687,-1.2858;.8951,-.1741,-1.5099;-2.3974,-1.5635,-.0977;-.9654,-.4583,-1.1487;2.9967,1.0238,.0891;3.8183,1.479,-.137;-3.569,-.3668,.5769;-3.6021,-.4296,1.5399;-3.1048,.468,.3992;1.0832,-2.5949,-.0063;1.3296,-2.1194,.8175;.1175,-2.4662,-.0951;1.8153,-.7999,2.0108;.976,-.3296,1.8728;2.4399,-.2751,1.4809;-.5859,1.258,-.1565;-.4416,.5767,1.0945;.4147,2.2608,-.2363;-1.8709,1.8793,-.1316; 0.8349106 0.5949199 0.4615204 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.55449593e+00 -1.23702143e+00 2.88183195e-02 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001502428 0.001300214 0.000482741 -0.000221247 0.001151284 -0.001845536 -0.001599863 0.000812399 0.002764685 -0.002995837 -0.002573218 -0.001282986 0.001875485 0.001282402 0.002098218 -0.000213240 0.001679408 -0.001728257 -0.000364338 0.001598580 -0.001165719 -0.000032811 -0.000905887 0.000201215 -0.000569953 -0.000969320 -0.000926244 -0.000245637 -0.000746075 0.000710959 0.002119681 -0.000173569 -0.000516352 0.000395340 0.001053107 0.002977596 0.001137586 0.001266348 -0.002251921 0.002445867 -0.002565117 0.001361388 -0.003890734 0.000115851 0.001437131 0.002493836 0.001004809 -0.001676553 0.000620177 -0.000571232 -0.000066445 -0.001960898 -0.000361592 -0.001937783 0.002032850 -0.000479151 -0.002516272 -0.006192049 -0.000567103 -0.000279641 0.001303091 0.000220635 0.003805703 0.003435658 0.007991757 -0.001567687 0.009141205 -0.005424398 -0.001685220 -0.001619870 0.000119984 0.010054455 -0.008596729 -0.004260113 -0.006447475 0.010054455 0.002899699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073215249196 -860.073217549486 -0.000002300290 -860.073217536459 0.000000013027 -860.073217585282 -0.000000048823 -860.073217586061 -0.000000000780 -860.073217586127 -0.000000000066 -860.073217586127 0.000000000000 -860.073217586 7 8.572740537080e+02 -3.694254700219e+03 1.149321982821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT45522.600S Tue Apr 25 17:08:29 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.697853 0.487555 0.481591 0.333446 -0.789977 0.335492 -0.868173 0.491999 0.436377 0.414820 -0.648328 0.342777 -0.581894 0.299691 0.302687 -0.720592 0.389142 0.382360 -0.594426 0.311815 0.304825 0.986797 -0.486130 -0.466520 -0.447479 -0.00000 -24.64662 -24.64380 -24.64369 -19.17750 -19.14928 -19.13368 -19.13240 -19.12906 -19.12365 -19.11953 -6.85633 -1.19871 -1.15688 -1.15282 -1.08404 -1.03535 -1.02775 -1.02104 -1.01557 -1.00765 -1.00246 -0.58156 -0.57431 -0.56244 -0.55280 -0.54336 -0.54043 -0.53747 -0.53289 -0.51814 -0.50023 -0.49706 -0.44515 -0.44201 -0.43231 -0.42169 -0.41662 -0.41313 -0.40522 -0.39997 -0.39260 -0.38490 -0.38248 -0.37105 -0.36476 -0.34671 -0.33526 -0.33071 -0.32848 -0.32397 -0.32063 -0.00437 0.01635 0.02849 0.03410 0.06770 0.07354 0.08606 0.09168 0.10103 0.11329 0.12277 0.14006 0.14210 0.14722 0.15001 0.15632 0.15752 0.16881 0.17435 0.17636 0.17999 0.18532 0.19702 0.20252 0.20695 0.21418 0.22208 0.22729 0.23155 0.23580 0.24468 0.24727 0.25607 0.26108 0.26756 0.26966 0.27774 0.27803 0.28031 0.28466 0.28730 0.29425 0.30563 0.31255 0.31620 0.32944 0.33657 0.34766 0.35836 0.36843 0.38227 0.39149 0.42047 0.42908 0.43290 0.45398 0.47305 0.47572 0.48990 0.49783 0.51234 0.51470 0.52050 0.52941 0.53640 0.54324 0.55164 0.55664 0.56724 0.58008 0.59476 0.59555 0.63008 0.63705 0.64679 0.65207 0.67888 0.69014 0.71557 0.76015 0.93007 0.94888 0.96062 0.96306 0.97285 0.97915 0.98151 0.98782 1.00088 1.01276 1.02252 1.02568 1.03940 1.04283 1.05974 1.06869 1.07529 1.08877 1.09194 1.12406 1.13320 1.16622 1.17332 1.21675 1.23004 1.25375 1.26665 1.27156 1.28289 1.29431 1.31621 1.33507 1.34010 1.35218 1.36376 1.36443 1.38221 1.39005 1.39636 1.40907 1.41722 1.42757 1.43674 1.43917 1.45783 1.47144 1.48655 1.50145 1.50478 1.52335 1.52722 1.56248 1.57511 1.58924 1.59936 1.60509 1.64820 1.65731 1.66757 1.67716 1.69585 1.71819 1.73271 1.76029 1.78098 1.79491 1.82400 1.82974 1.87737 1.96023 2.01574 2.02145 2.04512 2.06285 2.10418 2.14074 2.17094 2.20296 2.22277 2.23250 2.25234 2.27128 2.27485 2.30507 2.33305 2.36463 2.36776 2.38967 2.47229 2.50495 2.58465 2.58906 2.61378 2.63027 2.67465 2.68274 2.71959 2.73157 2.74782 2.80099 2.82259 2.83893 2.88796 2.91572 3.07819 3.08836 3.09387 3.09693 3.11554 3.12381 3.13353 3.14188 3.16133 3.16869 3.17772 3.19239 3.23938 3.29110 3.30187 3.30584 3.32187 3.33485 3.34334 3.38115 3.47014 3.52832 3.68084 3.69264 3.69995 3.72394 3.73183 3.78433 3.80381 3.81763 3.82399 3.83518 3.85087 3.85957 3.86831 3.88633 3.88842 3.90989 3.91865 3.92614 3.93526 3.94958 3.95298 3.97092 4.09473 4.21567 4.23390 4.37251 4.65146 4.66619 4.98065 5.00258 5.01006 5.02693 5.04886 5.06227 5.20271 5.31363 5.37026 5.38234 5.40349 5.45381 5.48570 5.60473 5.61822 5.63544 5.65732 5.65957 5.67721 5.69616 5.72641 6.32667 6.33452 6.38707 6.41539 6.44221 6.47005 6.50637 6.63725 6.66009 14.56437 49.86399 49.87677 49.89722 49.90668 49.91072 49.94866 50.00182 66.83385 66.84684 66.86840 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.635180 0.459691 0.463520 0.336430 -0.767187 0.332438 -0.828960 0.503310 0.427671 0.387893 -0.699095 0.375135 -0.643136 0.310770 0.318113 -0.739614 0.378240 0.401890 -0.641164 0.297027 0.349062 0.946428 -0.475123 -0.444933 -0.413225 -0.00000 1.42939242e+00 -7.98816082e-01 -6.43591893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6332 -2.0304 -1.6358 4.4719 -53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235 15.2152 -9.8345 -5.3807 21.4134 -8.9831 6.3235 90.6073 6.8534 -6.1818 -5.1706 23.8954 0.9149 -35.9360 -1.5376 -10.9619 -7.0078 -1362.9872 -1059.2384 -517.6972 165.2244 -103.0386 138.2571 43.1989 -60.2801 29.1259 -354.8417 -311.1535 -222.3093 12.7301 13.3637 44.4436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0732176 1.716E-9 2.492E-5 -19.531734,-0.7553384,20.2870724,-0.7601918,3.7976825,2.6582567 C01 [X(B1F3H14O7)] 1.0383419 1.2133873 0.7382531 0.000002362 -0.000015834 0.000030657 0.000000103 0.000022813 -0.000027217 -0.000024228 -0.000018482 0.000019442 -0.000002068 -0.000020720 0.000004863 -0.000043818 -0.000005030 -0.000013686 0.000019788 0.000024243 0.000008883 0.000018345 0.000006044 0.000045785 -0.000060020 -0.000027349 -0.000020693 0.000004979 0.000003292 0.000016892 0.000015324 0.000004260 -0.000028706 -0.000003442 -0.000001847 -0.000019163 -0.000015951 -0.000013962 0.000027237 0.000027918 -0.000007936 -0.000039445 0.000021131 0.000006877 -0.000015376 0.000011675 0.000003851 0.000013959 0.000000516 0.000052375 -0.000037585 0.000005155 -0.000021899 0.000053910 -0.000006949 0.000028731 0.000002226 0.000040058 0.000056844 0.000025959 -0.000026337 0.000001495 -0.000015183 0.000001346 -0.000011250 -0.000022625 -0.000069339 -0.000025431 0.000013376 0.000023743 -0.000011704 -0.000016421 0.000009711 -0.000023632 -0.000012101 0.000049997 -0.000005747 0.000005012 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7229;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF75 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7228;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; Optimization 7H2O-BF3/ CONF75 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 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF75/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 10 18 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0062 1.0252 1.047 1.6331 1.5663 0.9727 0.9653 0.9838 1.8101 1.8952 1.4711 0.9821 1.4435 1.8055 0.966 0.9656 0.9716 0.9826 0.9783 1.8442 0.9718 0.9728 1.4318 1.4189 1.4276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 10 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 10 18 10 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.9311 103.8106 101.8275 105.9196 115.91 116.6044 92.1272 133.7682 85.3679 100.8518 115.4965 111.2118 100.2969 117.8771 106.405 110.5999 101.0212 104.7577 95.844 101.3839 105.0706 91.5421 101.686 102.4796 112.4116 109.0742 111.3581 108.3228 106.4146 109.1569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 5 16 5 1 1 1 5 5 16 5 2 3 8 9 10 17 18 2 3 8 9 10 17 18 11 16 7 13 7 19 16 11 16 7 13 7 19 16 14 10 4 4 3 2 8 14 10 4 4 3 2 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.5668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7638 180.4136 168.876 171.7253 163.6707 169.8827 185.077 186.9845 189.3632 171.5101 190.2 174.279 184.6141 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 18 18 6 6 10 10 18 18 6 6 9 9 10 10 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 8 22 8 22 8 22 14 15 14 15 14 15 3 17 3 17 3 17 23 24 25 23 24 25 20 21 20 21 -135.4275 -17.6411 -26.0905 91.6959 -116.664 129.979 -12.8029 -126.1599 17.3437 123.0655 -88.4206 17.3012 -91.382 149.3023 158.5081 39.1924 24.6339 -94.6818 126.2027 -124.7276 -118.6823 -9.6125 -41.5834 67.4863 95.0768 -167.3636 -105.097 -7.5374 -20.0295 77.53 -69.0046 51.155 171.6885 45.1269 165.2865 -74.18 82.8111 -19.6365 -17.7291 -120.1767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00096 0.00240 0.00249 0.00345 0.00397 0.00489 0.00520 0.00602 0.00726 0.00789 0.00812 0.00841 0.00922 0.01080 0.01093 0.01244 0.01349 0.01500 0.01784 0.01885 0.01982 0.02170 0.02396 0.02447 0.02492 0.02747 0.02822 0.03083 0.03682 0.03855 0.04072 0.04457 0.04959 0.05384 0.05724 0.06356 0.06949 0.07470 0.07540 0.07959 0.08552 0.09306 0.10509 0.14944 0.16624 0.17331 0.18287 0.20203 0.24983 0.27665 0.30328 0.34074 0.34836 0.38517 0.40633 0.45388 0.45858 0.46237 0.47481 0.47976 0.49200 0.49415 0.49578 0.52404 0.52559 0.52654 0.55443 0.76825 Angle between quadratic step and forces= 66.02 degrees. 1 2 3 0.00098277 0.00000293 0.00000000 0.00000153 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.90142 1.93728 1.97852 3.08611 2.95987 1.83818 1.82411 1.85918 3.42068 3.58148 2.77999 1.85597 2.72773 3.41185 1.82553 1.82477 1.83598 1.85689 1.84877 3.48494 1.83652 1.83833 2.70562 2.68140 2.69768 1.86630 1.81184 1.77723 1.84865 2.02301 2.03513 1.60792 2.33470 1.48995 1.76020 2.01579 1.94101 1.75051 2.05734 1.85712 1.93033 1.76315 1.82837 1.67279 1.76948 1.83383 1.59771 1.77476 1.78861 1.96195 1.90370 1.94356 1.89059 1.85729 1.90515 2.88969 2.94548 3.14881 2.94744 2.99717 2.85659 2.96501 3.23020 3.26349 3.30501 2.99342 3.31962 3.04174 3.22212 -2.36366 -0.30790 -0.45536 1.60039 -2.03617 2.26856 -0.22345 -2.20190 0.30270 2.14790 -1.54323 0.30196 -1.59492 2.60582 2.76649 0.68404 0.42994 -1.65251 2.20265 -2.17691 -2.07140 -0.16777 -0.72577 1.17786 1.65940 -2.92105 -1.83429 -0.13155 -0.34958 1.35315 -1.20436 0.89282 2.99653 0.78761 2.88479 -1.29469 1.44533 -0.34272 -0.30943 -2.09748 -0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00004 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00042 0.00122 0.00183 0.00183 -0.00003 -0.00000 -0.00001 -0.00143 0.00118 -0.00396 0.00018 0.00029 -0.00050 0.00004 -0.00000 0.00003 0.00020 -0.00004 -0.00223 0.00011 -0.00004 0.00016 -0.00019 -0.00040 0.00008 0.00023 0.00010 0.00030 0.00298 -0.00227 0.00106 0.00043 0.00045 0.00032 0.00046 0.00008 0.00027 0.00104 -0.00011 0.00025 -0.00102 0.00005 -0.00170 -0.00060 0.00003 0.00062 0.00132 -0.00003 -0.00022 -0.00002 -0.00007 0.00001 0.00002 0.00030 -0.00043 -0.00006 0.00074 -0.00031 -0.00016 0.00092 -0.00046 0.00078 -0.00008 -0.00089 0.00020 0.00037 -0.00028 0.00043 -0.00081 -0.00019 -0.00043 0.00019 -0.00010 -0.00033 -0.00001 -0.00025 0.00082 0.00054 0.00053 0.00025 0.00198 0.00137 0.00014 -0.00047 -0.00009 -0.00070 -0.00293 -0.00338 0.00059 0.00013 0.00204 0.00158 0.00368 0.00157 -0.00135 -0.00347 0.00037 -0.00174 0.00023 0.00009 0.00040 0.00099 0.00085 0.00116 -0.00022 -0.00027 0.00063 0.00058 -0.00039 -0.00042 0.00122 0.00183 0.00183 -0.00003 -0.00000 -0.00001 -0.00143 0.00118 -0.00396 0.00018 0.00029 -0.00050 0.00004 -0.00000 0.00003 0.00020 -0.00004 -0.00223 0.00011 -0.00004 0.00016 -0.00019 -0.00040 0.00008 0.00023 0.00010 0.00030 0.00298 -0.00227 0.00106 0.00042 0.00045 0.00032 0.00046 0.00008 0.00027 0.00104 -0.00011 0.00025 -0.00102 0.00005 -0.00170 -0.00060 0.00003 0.00062 0.00132 -0.00003 -0.00022 -0.00002 -0.00007 0.00001 0.00002 0.00030 -0.00043 -0.00006 0.00074 -0.00031 -0.00016 0.00092 -0.00046 0.00078 -0.00008 -0.00089 0.00020 0.00037 -0.00028 0.00043 -0.00081 -0.00019 -0.00043 0.00019 -0.00010 -0.00034 -0.00001 -0.00025 0.00082 0.00054 0.00053 0.00025 0.00198 0.00137 0.00014 -0.00047 -0.00009 -0.00070 -0.00293 -0.00339 0.00059 0.00013 0.00204 0.00158 0.00368 0.00157 -0.00135 -0.00347 0.00037 -0.00174 0.00023 0.00009 0.00040 0.00099 0.00085 0.00116 -0.00022 -0.00027 0.00063 0.00058 1.90102 1.93686 1.97974 3.08795 2.96170 1.83815 1.82411 1.85917 3.41924 3.58267 2.77603 1.85614 2.72802 3.41135 1.82556 1.82476 1.83601 1.85709 1.84873 3.48272 1.83662 1.83829 2.70578 2.68122 2.69728 1.86638 1.81207 1.77733 1.84894 2.02599 2.03286 1.60898 2.33512 1.49040 1.76051 2.01625 1.94109 1.75078 2.05838 1.85701 1.93058 1.76213 1.82841 1.67109 1.76889 1.83386 1.59833 1.77607 1.78857 1.96173 1.90368 1.94349 1.89060 1.85731 1.90545 2.88926 2.94543 3.14955 2.94713 2.99701 2.85751 2.96456 3.23099 3.26342 3.30412 2.99362 3.31999 3.04146 3.22255 -2.36447 -0.30809 -0.45580 1.60058 -2.03627 2.26823 -0.22347 -2.20216 0.30353 2.14844 -1.54270 0.30221 -1.59293 2.60719 2.76663 0.68357 0.42985 -1.65321 2.19972 -2.18029 -2.07081 -0.16764 -0.72373 1.17944 1.66309 -2.91948 -1.83564 -0.13502 -0.34921 1.35141 -1.20413 0.89292 2.99693 0.78860 2.88564 -1.29352 1.44511 -0.34299 -0.30880 -2.09690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.003338 0.000982 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.256560e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.6038787428 25 25 25 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) -0.0282268023 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.006185 0.000000 1.025166 1.632228 0.000000 2.875481 2.044776 3.427779 0.000000 3.867385 4.539333 3.363079 5.462758 0.000000 4.360289 5.153853 3.873890 6.246308 0.965279 0.000000 2.510041 2.920054 2.819747 3.328407 2.775669 3.364453 0.000000 1.046987 1.616026 1.608459 2.805688 3.295456 3.834939 1.471109 0.000000 4.548860 5.113159 4.127101 5.711360 0.983836 1.555850 2.987161 3.842605 0.000000 2.821771 3.407186 2.805020 4.083792 1.810144 2.394864 0.982134 1.916451 2.092070 0.000000 2.617281 1.633101 3.069928 0.972721 5.606785 6.365226 3.771600 2.899716 5.985501 4.407639 0.000000 3.241989 2.252897 3.796788 1.552472 6.519589 7.243745 4.560936 3.627971 6.920498 5.259286 0.966027 0.000000 5.797843 6.188230 5.549607 6.234819 2.770773 3.220844 3.703446 4.931517 1.805473 3.124836 6.729063 7.647733 0.000000 6.239911 6.530068 5.911772 6.439527 3.275476 3.824057 4.305182 5.439839 2.327868 3.765876 6.911045 7.843287 0.965625 0.000000 5.412164 5.713470 5.315922 5.545214 3.035126 3.602657 3.142823 4.478411 2.207791 2.798385 6.134662 7.017024 0.971558 1.534378 0.000000 2.575001 3.009988 1.566296 4.455584 2.861436 3.397891 3.575196 2.855924 3.631378 3.172822 4.094571 4.908562 5.191065 5.388114 5.204338 0.000000 2.812526 2.925956 1.931903 4.006364 3.299288 4.010224 3.714134 3.064266 3.877838 3.448528 3.631724 4.478015 5.208223 5.263033 5.151094 0.982623 0.000000 2.871639 3.430805 2.003827 4.695861 1.895240 2.482386 3.127448 2.803632 2.671988 2.512857 4.528202 5.409493 4.295210 4.544943 4.385999 0.978328 1.556464 0.000000 3.548894 3.127066 3.087461 3.207359 4.499003 5.376265 4.169112 3.692375 4.772404 4.222715 2.900840 3.717324 5.588688 5.450406 5.330288 2.797650 1.844153 3.177147 0.000000 3.527060 3.197564 3.163012 3.024222 3.972991 4.906810 3.536736 3.387210 4.097033 3.593761 3.016075 3.922841 4.726274 4.591340 4.411468 2.945157 2.107567 3.029010 0.971843 0.000000 3.102591 2.460299 2.875607 2.437891 4.907857 5.756731 4.054878 3.367685 5.248968 4.306317 1.983561 2.755813 6.077161 6.044284 5.697901 3.071428 2.252551 3.560687 0.972803 1.516383 0.000000 3.373064 3.383108 3.640046 2.918044 3.477819 4.254233 1.443453 2.464922 3.353472 2.018418 3.598692 4.409768 3.475100 3.850095 2.697711 4.201530 4.003044 3.790530 3.833738 3.012986 3.766550 0.000000 3.683755 3.585042 3.602510 3.132159 3.318130 4.250373 2.389423 3.022173 3.134854 2.525405 3.610157 4.525203 3.307327 3.346621 2.754612 3.687295 3.237762 3.314736 2.797889 1.853903 3.029539 1.431754 0.000000 3.492326 3.161310 4.029301 1.982090 4.773040 5.533764 2.331434 2.789518 4.748997 3.182883 2.881478 3.493596 4.841027 5.150586 4.000651 4.906883 4.597137 4.738496 4.047096 3.387302 3.671671 1.418936 2.310980 0.000000 4.696404 4.784595 4.946023 4.171118 3.931868 4.593854 2.371156 3.710364 3.482994 2.705297 4.947196 5.703257 2.903500 3.334987 1.948327 5.362899 5.208999 4.778963 5.035467 4.123368 5.081817 1.427551 2.289756 2.319636 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8225,-.6593,-1.5353;2.4154,-.074,-.971;1.6318,-1.5057,-.9893;2.2921,1.6932,.0501;-1.6641,-2.0231,-.5657;-2.0835,-2.5743,-1.2381;-.4537,.3687,-1.2858;.8951,-.1741,-1.5099;-2.3974,-1.5635,-.0977;-.9654,-.4583,-1.1487;2.9967,1.0238,.0891;3.8183,1.479,-.137;-3.569,-.3668,.5769;-3.6021,-.4296,1.5399;-3.1048,.468,.3992;1.0832,-2.5949,-.0063;1.3296,-2.1194,.8175;.1175,-2.4662,-.0951;1.8153,-.7999,2.0108;.976,-.3296,1.8728;2.4399,-.2751,1.4809;-.5859,1.258,-.1565;-.4416,.5767,1.0945;.4147,2.2608,-.2363;-1.8709,1.8793,-.1316; 0.8349106 0.5949199 0.4615204 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= 326 RedAO= T EigKep= 1.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073217586148 -860.073217586 1 8.572740588763e+02 -3.694254699106e+03 1.149321976540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 9.52D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D+00 1.37D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-02 2.14D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.33D-05 1.10D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.89D-07 4.48D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.32D-10 1.21D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.97D-13 4.01D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.36D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.425 1.936 95.284 -0.504 -0.009 89.080 92.220 1.942 89.833 -0.771 -0.174 84.201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4400.700S Tue Apr 25 17:17:42 2023 -24.64662 -24.64380 -24.64369 -19.17750 -19.14928 -19.13368 -19.13240 -19.12906 -19.12365 -19.11953 -6.85633 -1.19871 -1.15688 -1.15282 -1.08404 -1.03535 -1.02775 -1.02104 -1.01557 -1.00765 -1.00246 -0.58156 -0.57431 -0.56244 -0.55280 -0.54336 -0.54043 -0.53747 -0.53289 -0.51814 -0.50023 -0.49706 -0.44515 -0.44201 -0.43231 -0.42169 -0.41662 -0.41313 -0.40522 -0.39997 -0.39260 -0.38490 -0.38248 -0.37105 -0.36476 -0.34671 -0.33526 -0.33071 -0.32848 -0.32397 -0.32063 -0.00437 0.01635 0.02849 0.03410 0.06770 0.07354 0.08606 0.09168 0.10103 0.11329 0.12277 0.14006 0.14210 0.14722 0.15001 0.15632 0.15752 0.16881 0.17435 0.17636 0.17999 0.18532 0.19702 0.20252 0.20695 0.21418 0.22208 0.22729 0.23155 0.23580 0.24468 0.24727 0.25607 0.26108 0.26756 0.26966 0.27774 0.27803 0.28031 0.28466 0.28730 0.29425 0.30563 0.31255 0.31620 0.32944 0.33657 0.34766 0.35836 0.36843 0.38227 0.39149 0.42047 0.42908 0.43290 0.45398 0.47305 0.47572 0.48990 0.49783 0.51234 0.51470 0.52050 0.52941 0.53640 0.54324 0.55164 0.55664 0.56724 0.58008 0.59476 0.59555 0.63008 0.63705 0.64679 0.65207 0.67888 0.69014 0.71557 0.76015 0.93007 0.94888 0.96062 0.96306 0.97285 0.97915 0.98151 0.98782 1.00088 1.01276 1.02252 1.02568 1.03940 1.04283 1.05974 1.06869 1.07529 1.08877 1.09194 1.12406 1.13320 1.16622 1.17332 1.21675 1.23004 1.25375 1.26665 1.27156 1.28289 1.29431 1.31621 1.33507 1.34010 1.35218 1.36376 1.36443 1.38221 1.39005 1.39636 1.40907 1.41722 1.42757 1.43674 1.43917 1.45783 1.47144 1.48655 1.50145 1.50478 1.52335 1.52722 1.56248 1.57511 1.58924 1.59936 1.60509 1.64820 1.65731 1.66757 1.67716 1.69585 1.71819 1.73271 1.76029 1.78098 1.79491 1.82400 1.82974 1.87737 1.96023 2.01574 2.02145 2.04512 2.06285 2.10418 2.14074 2.17094 2.20296 2.22277 2.23250 2.25234 2.27128 2.27485 2.30507 2.33305 2.36463 2.36776 2.38967 2.47229 2.50495 2.58465 2.58906 2.61378 2.63027 2.67465 2.68274 2.71959 2.73157 2.74782 2.80099 2.82259 2.83893 2.88796 2.91572 3.07819 3.08836 3.09387 3.09693 3.11554 3.12381 3.13353 3.14188 3.16133 3.16869 3.17772 3.19239 3.23938 3.29110 3.30187 3.30584 3.32187 3.33485 3.34334 3.38115 3.47014 3.52832 3.68084 3.69264 3.69995 3.72394 3.73183 3.78433 3.80381 3.81763 3.82399 3.83518 3.85087 3.85957 3.86831 3.88633 3.88842 3.90989 3.91865 3.92614 3.93526 3.94958 3.95298 3.97092 4.09473 4.21567 4.23390 4.37251 4.65146 4.66619 4.98065 5.00258 5.01006 5.02693 5.04886 5.06227 5.20271 5.31363 5.37026 5.38234 5.40349 5.45381 5.48570 5.60473 5.61822 5.63544 5.65732 5.65957 5.67721 5.69616 5.72641 6.32667 6.33452 6.38707 6.41539 6.44221 6.47005 6.50637 6.63725 6.66009 14.56437 49.86399 49.87677 49.89722 49.90668 49.91072 49.94866 50.00182 66.83385 66.84684 66.86840 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.635181 0.459691 0.463520 0.336430 -0.767187 0.332438 -0.828960 0.503310 0.427671 0.387893 -0.699096 0.375135 -0.643136 0.310770 0.318113 -0.739614 0.378240 0.401890 -0.641164 0.297027 0.349062 0.946428 -0.475123 -0.444933 -0.413225 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.791340 -0.007078 -0.441067 0.012470 -0.014253 0.040516 0.004925 0.946428 -0.475123 -0.444933 -0.413225 -0.00000 1.42939223e+00 -7.98815818e-01 -6.43591834e-01 9.74252228e+01 1.93619640e+00 9.52839096e+01 -5.04006021e-01 -8.58297667e-03 8.90798524e+01 -7.7433 -4.8725 0.0006 0.0008 0.0010 15.4067 30.1641 59.1923 62.5951 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 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0082 58.9406 62.3884 72.0542 84.2077 92.0755 107.1624 111.1844 116.7617 140.5118 143.0284 167.9745 182.2806 201.0863 214.7331 220.6995 231.4619 251.5025 253.2729 262.5505 294.3571 303.3373 348.8294 355.5611 386.3754 416.5625 438.6136 469.4535 483.0136 500.5128 510.8508 516.3470 538.7763 542.3696 612.3726 641.1711 710.3821 738.6307 750.7249 791.7060 868.9655 912.8804 917.1882 938.4465 967.9156 1027.9292 1270.4130 1390.3436 1578.7691 1599.7879 1618.7282 1647.1724 1653.4333 1720.5058 1806.5925 2283.3479 2686.8589 3029.7313 3403.3842 3453.5120 3463.3913 3566.8781 3660.8720 3682.3335 3687.1910 3712.0863 3828.7219 3829.4200 3832.5112 5.8092 7.3607 8.1728 8.2201 6.8650 4.5851 6.6606 6.0419 6.6538 4.9071 5.4179 4.6586 6.6328 5.1712 1.1834 5.2722 3.9120 1.2886 1.3570 4.3875 1.3154 2.9932 2.4085 1.8448 6.3484 1.1107 1.1274 1.2037 1.6510 1.8460 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0.000019787 0.000024247 0.000008881 0.000018330 0.000006075 0.000045803 -0.000060032 -0.000027363 -0.000020703 0.000004976 0.000003288 0.000016893 0.000015341 0.000004264 -0.000028732 -0.000003425 -0.000001844 -0.000019174 -0.000015948 -0.000013958 0.000027249 0.000027916 -0.000007926 -0.000039457 0.000021138 0.000006869 -0.000015378 0.000011671 0.000003853 0.000013974 0.000000522 0.000052382 -0.000037578 0.000005153 -0.000021902 0.000053914 -0.000006959 0.000028729 0.000002219 0.000040080 0.000056837 0.000025951 -0.000026354 0.000001492 -0.000015191 0.000001339 -0.000011239 -0.000022608 -0.000069357 -0.000025466 0.000013379 0.000023753 -0.000011707 -0.000016425 0.000009713 -0.000023631 -0.000012096 0.000050008 -0.000005743 0.000005014 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7229;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7228;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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-BF3/ CONF75 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 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.6038787428 25 25 25 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) -0.0282268023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.006185 0.000000 1.025166 1.632228 0.000000 2.875481 2.044776 3.427779 0.000000 3.867385 4.539333 3.363079 5.462758 0.000000 4.360289 5.153853 3.873890 6.246308 0.965279 0.000000 2.510041 2.920054 2.819747 3.328407 2.775669 3.364453 0.000000 1.046987 1.616026 1.608459 2.805688 3.295456 3.834939 1.471109 0.000000 4.548860 5.113159 4.127101 5.711360 0.983836 1.555850 2.987161 3.842605 0.000000 2.821771 3.407186 2.805020 4.083792 1.810144 2.394864 0.982134 1.916451 2.092070 0.000000 2.617281 1.633101 3.069928 0.972721 5.606785 6.365226 3.771600 2.899716 5.985501 4.407639 0.000000 3.241989 2.252897 3.796788 1.552472 6.519589 7.243745 4.560936 3.627971 6.920498 5.259286 0.966027 0.000000 5.797843 6.188230 5.549607 6.234819 2.770773 3.220844 3.703446 4.931517 1.805473 3.124836 6.729063 7.647733 0.000000 6.239911 6.530068 5.911772 6.439527 3.275476 3.824057 4.305182 5.439839 2.327868 3.765876 6.911045 7.843287 0.965625 0.000000 5.412164 5.713470 5.315922 5.545214 3.035126 3.602657 3.142823 4.478411 2.207791 2.798385 6.134662 7.017024 0.971558 1.534378 0.000000 2.575001 3.009988 1.566296 4.455584 2.861436 3.397891 3.575196 2.855924 3.631378 3.172822 4.094571 4.908562 5.191065 5.388114 5.204338 0.000000 2.812526 2.925956 1.931903 4.006364 3.299288 4.010224 3.714134 3.064266 3.877838 3.448528 3.631724 4.478015 5.208223 5.263033 5.151094 0.982623 0.000000 2.871639 3.430805 2.003827 4.695861 1.895240 2.482386 3.127448 2.803632 2.671988 2.512857 4.528202 5.409493 4.295210 4.544943 4.385999 0.978328 1.556464 0.000000 3.548894 3.127066 3.087461 3.207359 4.499003 5.376265 4.169112 3.692375 4.772404 4.222715 2.900840 3.717324 5.588688 5.450406 5.330288 2.797650 1.844153 3.177147 0.000000 3.527060 3.197564 3.163012 3.024222 3.972991 4.906810 3.536736 3.387210 4.097033 3.593761 3.016075 3.922841 4.726274 4.591340 4.411468 2.945157 2.107567 3.029010 0.971843 0.000000 3.102591 2.460299 2.875607 2.437891 4.907857 5.756731 4.054878 3.367685 5.248968 4.306317 1.983561 2.755813 6.077161 6.044284 5.697901 3.071428 2.252551 3.560687 0.972803 1.516383 0.000000 3.373064 3.383108 3.640046 2.918044 3.477819 4.254233 1.443453 2.464922 3.353472 2.018418 3.598692 4.409768 3.475100 3.850095 2.697711 4.201530 4.003044 3.790530 3.833738 3.012986 3.766550 0.000000 3.683755 3.585042 3.602510 3.132159 3.318130 4.250373 2.389423 3.022173 3.134854 2.525405 3.610157 4.525203 3.307327 3.346621 2.754612 3.687295 3.237762 3.314736 2.797889 1.853903 3.029539 1.431754 0.000000 3.492326 3.161310 4.029301 1.982090 4.773040 5.533764 2.331434 2.789518 4.748997 3.182883 2.881478 3.493596 4.841027 5.150586 4.000651 4.906883 4.597137 4.738496 4.047096 3.387302 3.671671 1.418936 2.310980 0.000000 4.696404 4.784595 4.946023 4.171118 3.931868 4.593854 2.371156 3.710364 3.482994 2.705297 4.947196 5.703257 2.903500 3.334987 1.948327 5.362899 5.208999 4.778963 5.035467 4.123368 5.081817 1.427551 2.289756 2.319636 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8225,-.6593,-1.5353;2.4154,-.074,-.971;1.6318,-1.5057,-.9893;2.2921,1.6932,.0501;-1.6641,-2.0231,-.5657;-2.0835,-2.5743,-1.2381;-.4537,.3687,-1.2858;.8951,-.1741,-1.5099;-2.3974,-1.5635,-.0977;-.9654,-.4583,-1.1487;2.9967,1.0238,.0891;3.8183,1.479,-.137;-3.569,-.3668,.5769;-3.6021,-.4296,1.5399;-3.1048,.468,.3992;1.0832,-2.5949,-.0063;1.3296,-2.1194,.8175;.1175,-2.4662,-.0951;1.8153,-.7999,2.0108;.976,-.3296,1.8728;2.4399,-.2751,1.4809;-.5859,1.258,-.1565;-.4416,.5767,1.0945;.4147,2.2608,-.2363;-1.8709,1.8793,-.1316; 0.8349106 0.5949199 0.4615204 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= 326 RedAO= T EigKep= 1.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073217586123 -860.073217586 1 8.572740517702e+02 -3.694254697563e+03 1.149321982102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT67S Tue Apr 25 17:17:51 2023 -24.64662 -24.64380 -24.64369 -19.17750 -19.14928 -19.13368 -19.13240 -19.12906 -19.12365 -19.11953 -6.85633 -1.19871 -1.15688 -1.15282 -1.08404 -1.03535 -1.02775 -1.02104 -1.01557 -1.00765 -1.00246 -0.58156 -0.57431 -0.56244 -0.55280 -0.54336 -0.54043 -0.53747 -0.53289 -0.51814 -0.50023 -0.49706 -0.44515 -0.44201 -0.43231 -0.42169 -0.41662 -0.41313 -0.40522 -0.39997 -0.39260 -0.38490 -0.38248 -0.37105 -0.36476 -0.34671 -0.33526 -0.33071 -0.32848 -0.32397 -0.32063 -0.00437 0.01635 0.02849 0.03410 0.06770 0.07354 0.08606 0.09168 0.10103 0.11329 0.12277 0.14006 0.14210 0.14722 0.15001 0.15632 0.15752 0.16881 0.17435 0.17636 0.17999 0.18532 0.19702 0.20252 0.20695 0.21418 0.22208 0.22729 0.23155 0.23580 0.24468 0.24727 0.25607 0.26108 0.26756 0.26966 0.27774 0.27803 0.28031 0.28466 0.28730 0.29425 0.30563 0.31255 0.31620 0.32944 0.33657 0.34766 0.35836 0.36843 0.38227 0.39149 0.42047 0.42908 0.43290 0.45398 0.47305 0.47572 0.48990 0.49783 0.51234 0.51470 0.52050 0.52941 0.53640 0.54324 0.55164 0.55664 0.56724 0.58008 0.59476 0.59555 0.63008 0.63705 0.64679 0.65207 0.67888 0.69014 0.71557 0.76015 0.93007 0.94888 0.96062 0.96306 0.97285 0.97915 0.98151 0.98782 1.00088 1.01276 1.02252 1.02568 1.03940 1.04283 1.05974 1.06869 1.07529 1.08877 1.09194 1.12406 1.13320 1.16622 1.17332 1.21675 1.23004 1.25375 1.26665 1.27156 1.28289 1.29431 1.31621 1.33507 1.34010 1.35218 1.36376 1.36443 1.38221 1.39005 1.39636 1.40907 1.41722 1.42757 1.43674 1.43917 1.45783 1.47144 1.48655 1.50145 1.50478 1.52335 1.52722 1.56248 1.57511 1.58924 1.59936 1.60509 1.64820 1.65731 1.66757 1.67716 1.69585 1.71819 1.73271 1.76029 1.78098 1.79491 1.82400 1.82974 1.87737 1.96023 2.01574 2.02145 2.04512 2.06285 2.10418 2.14074 2.17094 2.20296 2.22277 2.23250 2.25234 2.27128 2.27485 2.30507 2.33305 2.36463 2.36776 2.38967 2.47229 2.50495 2.58465 2.58906 2.61378 2.63027 2.67465 2.68274 2.71959 2.73157 2.74782 2.80099 2.82259 2.83893 2.88796 2.91572 3.07819 3.08836 3.09387 3.09693 3.11554 3.12381 3.13353 3.14188 3.16133 3.16869 3.17773 3.19239 3.23938 3.29110 3.30187 3.30584 3.32187 3.33485 3.34334 3.38115 3.47014 3.52832 3.68084 3.69264 3.69995 3.72394 3.73183 3.78433 3.80381 3.81763 3.82399 3.83518 3.85087 3.85957 3.86831 3.88633 3.88842 3.90989 3.91865 3.92614 3.93526 3.94958 3.95298 3.97092 4.09473 4.21567 4.23390 4.37251 4.65146 4.66619 4.98065 5.00258 5.01006 5.02693 5.04886 5.06227 5.20271 5.31363 5.37026 5.38234 5.40349 5.45381 5.48570 5.60473 5.61822 5.63544 5.65732 5.65957 5.67721 5.69616 5.72641 6.32667 6.33452 6.38707 6.41539 6.44221 6.47005 6.50637 6.63725 6.66009 14.56437 49.86399 49.87677 49.89722 49.90668 49.91072 49.94866 50.00182 66.83385 66.84684 66.86840 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.635180 0.459690 0.463520 0.336430 -0.767187 0.332438 -0.828960 0.503310 0.427671 0.387893 -0.699095 0.375135 -0.643136 0.310770 0.318113 -0.739614 0.378240 0.401890 -0.641164 0.297026 0.349062 0.946428 -0.475123 -0.444933 -0.413225 -0.00000 3.6332 -2.0304 -1.6358 4.4719 -53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235 15.2152 -9.8345 -5.3807 21.4134 -8.9831 6.3235 90.6073 6.8534 -6.1818 -5.1706 23.8954 0.9149 -35.9360 -1.5376 -10.9619 -7.0078 -1362.9873 -1059.2384 -517.6972 165.2243 -103.0386 138.2571 43.1989 -60.2801 29.1259 -354.8417 -311.1535 -222.3093 12.7301 13.3637 44.4436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732176 RMSD=1.176e-09 Dipole=1.038342,1.2133874,0.7382531 Quadrupole=-19.5317339,-0.7553383,20.2870722,-0.7601924,3.7976829,2.6582568 PG=C01 [X(B1F3H14O7)] 0 0.8239097272 1.9895641012 1.1878373811 0 1.011187674 1.3729464067 1.9605720204 0 1.5586907175 1.8273767478 0.4915926997 0 0.201668162 -0.3015625193 2.8101642619 0 0.296191669 0.963178761 -2.503329496 0 0.1304121395 1.6978863525 -3.1070560077 0 -1.0243079059 0.8427696907 -0.0648628789 0 -0.0106454921 1.561211643 0.7228504189 0 -0.2062675031 0.1983717004 -2.8646297262 0 -0.6715043416 0.9626892095 -0.973563594 0 1.0706187367 0.100298526 2.9822643462 0 1.1036707286 0.2832536936 3.9302320531 0 -1.362469852 -1.1555031061 -3.1645508566 0 -0.8863894072 -1.9829189888 -3.3100220411 0 -1.7659123672 -1.2532471713 -2.2861401758 0 2.4682048759 1.3067038653 -0.6724382193 0 2.6617752625 0.4336060306 -0.2652797787 0 1.8051559535 1.1217902906 -1.3676346084 0 2.577778037 -1.0709115147 0.7978624675 0 1.7256645317 -1.3301456711 0.4090460899 0 2.3119154357 -0.6927441843 1.6538138206 0 -1.1820827178 -0.556216533 0.2537286096 0 -0.0463731507 -1.3362115176 -0.1357479713 0 -1.3597548456 -0.6955989308 1.654579943 0 -2.3080621346 -1.1189972461 -0.4195850774 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7228;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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-BF3/ CONF75 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 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.6038787428 25 25 25 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) -0.0282268023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.006185 0.000000 1.025166 1.632228 0.000000 2.875481 2.044776 3.427779 0.000000 3.867385 4.539333 3.363079 5.462758 0.000000 4.360289 5.153853 3.873890 6.246308 0.965279 0.000000 2.510041 2.920054 2.819747 3.328407 2.775669 3.364453 0.000000 1.046987 1.616026 1.608459 2.805688 3.295456 3.834939 1.471109 0.000000 4.548860 5.113159 4.127101 5.711360 0.983836 1.555850 2.987161 3.842605 0.000000 2.821771 3.407186 2.805020 4.083792 1.810144 2.394864 0.982134 1.916451 2.092070 0.000000 2.617281 1.633101 3.069928 0.972721 5.606785 6.365226 3.771600 2.899716 5.985501 4.407639 0.000000 3.241989 2.252897 3.796788 1.552472 6.519589 7.243745 4.560936 3.627971 6.920498 5.259286 0.966027 0.000000 5.797843 6.188230 5.549607 6.234819 2.770773 3.220844 3.703446 4.931517 1.805473 3.124836 6.729063 7.647733 0.000000 6.239911 6.530068 5.911772 6.439527 3.275476 3.824057 4.305182 5.439839 2.327868 3.765876 6.911045 7.843287 0.965625 0.000000 5.412164 5.713470 5.315922 5.545214 3.035126 3.602657 3.142823 4.478411 2.207791 2.798385 6.134662 7.017024 0.971558 1.534378 0.000000 2.575001 3.009988 1.566296 4.455584 2.861436 3.397891 3.575196 2.855924 3.631378 3.172822 4.094571 4.908562 5.191065 5.388114 5.204338 0.000000 2.812526 2.925956 1.931903 4.006364 3.299288 4.010224 3.714134 3.064266 3.877838 3.448528 3.631724 4.478015 5.208223 5.263033 5.151094 0.982623 0.000000 2.871639 3.430805 2.003827 4.695861 1.895240 2.482386 3.127448 2.803632 2.671988 2.512857 4.528202 5.409493 4.295210 4.544943 4.385999 0.978328 1.556464 0.000000 3.548894 3.127066 3.087461 3.207359 4.499003 5.376265 4.169112 3.692375 4.772404 4.222715 2.900840 3.717324 5.588688 5.450406 5.330288 2.797650 1.844153 3.177147 0.000000 3.527060 3.197564 3.163012 3.024222 3.972991 4.906810 3.536736 3.387210 4.097033 3.593761 3.016075 3.922841 4.726274 4.591340 4.411468 2.945157 2.107567 3.029010 0.971843 0.000000 3.102591 2.460299 2.875607 2.437891 4.907857 5.756731 4.054878 3.367685 5.248968 4.306317 1.983561 2.755813 6.077161 6.044284 5.697901 3.071428 2.252551 3.560687 0.972803 1.516383 0.000000 3.373064 3.383108 3.640046 2.918044 3.477819 4.254233 1.443453 2.464922 3.353472 2.018418 3.598692 4.409768 3.475100 3.850095 2.697711 4.201530 4.003044 3.790530 3.833738 3.012986 3.766550 0.000000 3.683755 3.585042 3.602510 3.132159 3.318130 4.250373 2.389423 3.022173 3.134854 2.525405 3.610157 4.525203 3.307327 3.346621 2.754612 3.687295 3.237762 3.314736 2.797889 1.853903 3.029539 1.431754 0.000000 3.492326 3.161310 4.029301 1.982090 4.773040 5.533764 2.331434 2.789518 4.748997 3.182883 2.881478 3.493596 4.841027 5.150586 4.000651 4.906883 4.597137 4.738496 4.047096 3.387302 3.671671 1.418936 2.310980 0.000000 4.696404 4.784595 4.946023 4.171118 3.931868 4.593854 2.371156 3.710364 3.482994 2.705297 4.947196 5.703257 2.903500 3.334987 1.948327 5.362899 5.208999 4.778963 5.035467 4.123368 5.081817 1.427551 2.289756 2.319636 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8225,-.6593,-1.5353;2.4154,-.074,-.971;1.6318,-1.5057,-.9893;2.2921,1.6932,.0501;-1.6641,-2.0231,-.5657;-2.0835,-2.5743,-1.2381;-.4537,.3687,-1.2858;.8951,-.1741,-1.5099;-2.3974,-1.5635,-.0977;-.9654,-.4583,-1.1487;2.9967,1.0238,.0891;3.8183,1.479,-.137;-3.569,-.3668,.5769;-3.6021,-.4296,1.5399;-3.1048,.468,.3992;1.0832,-2.5949,-.0063;1.3296,-2.1194,.8175;.1175,-2.4662,-.0951;1.8153,-.7999,2.0108;.976,-.3296,1.8728;2.4399,-.2751,1.4809;-.5859,1.258,-.1565;-.4416,.5767,1.0945;.4147,2.2608,-.2363;-1.8709,1.8793,-.1316; 0.8349106 0.5949199 0.4615204 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= 326 RedAO= T EigKep= 1.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073217586124 -860.073217586 1 8.572740517702e+02 -3.694254697563e+03 1.149321982102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.8013 158.93 0.0278 0.000 51 52 0.67086 -859.786525586 2 Singlet-A 7.8635 157.67 0.0206 0.000 50 52 0.68918 3 Singlet-A 7.9483 155.99 0.0724 0.000 48 52 -0.29003 48 53 0.17171 49 52 0.58374 49 53 -0.14154 4 Singlet-A 7.9877 155.22 0.0504 0.000 47 52 0.17259 47 53 -0.12203 48 52 0.54957 48 53 -0.17956 49 52 0.30903 5 Singlet-A 8.1841 151.49 0.0488 0.000 47 52 0.63008 47 54 -0.10850 48 52 -0.16813 49 53 -0.10983 6 Singlet-A 8.4308 147.06 0.0923 0.000 46 52 0.60795 46 53 0.29040 47 52 -0.10349 47 53 0.11386 7 Singlet-A 8.5200 145.52 0.0010 0.000 50 53 -0.34777 51 53 0.59779 8 Singlet-A 8.5595 144.85 0.0016 0.000 50 53 0.60817 51 53 0.33410 9 Singlet-A 8.7291 142.04 0.0075 0.000 48 52 -0.12196 49 52 0.15357 49 53 0.63288 10 Singlet-A 8.7875 141.09 0.0039 0.000 47 52 0.15426 48 52 0.22851 48 53 0.60517 11 Singlet-A 8.8459 140.16 0.0041 0.000 50 54 0.49162 50 55 0.11602 51 54 -0.45985 12 Singlet-A 8.8864 139.52 0.0270 0.000 50 54 0.43853 50 55 0.11693 51 52 0.10332 51 54 0.44451 51 55 -0.22540 13 Singlet-A 8.9060 139.21 0.0119 0.000 45 52 -0.28865 46 52 -0.12321 47 53 0.50780 48 53 -0.13586 49 53 -0.14598 49 54 0.20709 50 55 -0.14788 14 Singlet-A 8.9379 138.72 0.0171 0.000 50 54 -0.21777 50 55 0.56273 51 55 -0.30256 15 Singlet-A 8.9763 138.12 0.0460 0.000 45 52 0.49758 46 52 -0.11206 47 53 0.38275 49 54 -0.20426 51 55 0.15371 16 Singlet-A 9.0087 137.63 0.0031 0.000 45 52 -0.31381 49 54 -0.22463 50 55 0.31309 51 54 0.11311 51 55 0.43907 17 Singlet-A 9.0397 137.16 0.0074 0.000 45 52 0.19107 49 54 0.48547 49 55 0.18018 50 55 0.13392 51 54 0.14942 51 55 0.31111 18 Singlet-A 9.1108 136.09 0.0140 0.000 44 52 -0.22776 46 53 0.14578 48 54 0.59152 48 55 0.16580 19 Singlet-A 9.1173 135.99 0.0030 0.000 44 52 0.56110 46 52 0.12826 46 53 -0.24220 48 54 0.26364 20 Singlet-A 9.1467 135.55 0.0044 0.000 44 52 0.31267 46 52 -0.25167 46 53 0.52932 PT3033.300S Tue Apr 25 17:24:11 2023 -24.64662 -24.64380 -24.64369 -19.17750 -19.14928 -19.13368 -19.13240 -19.12906 -19.12365 -19.11953 -6.85633 -1.19871 -1.15688 -1.15282 -1.08404 -1.03535 -1.02775 -1.02104 -1.01557 -1.00765 -1.00246 -0.58156 -0.57431 -0.56244 -0.55280 -0.54336 -0.54043 -0.53747 -0.53289 -0.51814 -0.50023 -0.49706 -0.44515 -0.44201 -0.43231 -0.42169 -0.41662 -0.41313 -0.40522 -0.39997 -0.39260 -0.38490 -0.38248 -0.37105 -0.36476 -0.34671 -0.33526 -0.33071 -0.32848 -0.32397 -0.32063 -0.00437 0.01635 0.02849 0.03410 0.06770 0.07354 0.08606 0.09168 0.10103 0.11329 0.12277 0.14006 0.14210 0.14722 0.15001 0.15632 0.15752 0.16881 0.17435 0.17636 0.17999 0.18532 0.19702 0.20252 0.20695 0.21418 0.22208 0.22729 0.23155 0.23580 0.24468 0.24727 0.25607 0.26108 0.26756 0.26966 0.27774 0.27803 0.28031 0.28466 0.28730 0.29425 0.30563 0.31255 0.31620 0.32944 0.33657 0.34766 0.35836 0.36843 0.38227 0.39149 0.42047 0.42908 0.43290 0.45398 0.47305 0.47572 0.48990 0.49783 0.51234 0.51470 0.52050 0.52941 0.53640 0.54324 0.55164 0.55664 0.56724 0.58008 0.59476 0.59555 0.63008 0.63705 0.64679 0.65207 0.67888 0.69014 0.71557 0.76015 0.93007 0.94888 0.96062 0.96306 0.97285 0.97915 0.98151 0.98782 1.00088 1.01276 1.02252 1.02568 1.03940 1.04283 1.05974 1.06869 1.07529 1.08877 1.09194 1.12406 1.13320 1.16622 1.17332 1.21675 1.23004 1.25375 1.26665 1.27156 1.28289 1.29431 1.31621 1.33507 1.34010 1.35218 1.36376 1.36443 1.38221 1.39005 1.39636 1.40907 1.41722 1.42757 1.43674 1.43917 1.45783 1.47144 1.48655 1.50145 1.50478 1.52335 1.52722 1.56248 1.57511 1.58924 1.59936 1.60509 1.64820 1.65731 1.66757 1.67716 1.69585 1.71819 1.73271 1.76029 1.78098 1.79491 1.82400 1.82974 1.87737 1.96023 2.01574 2.02145 2.04512 2.06285 2.10418 2.14074 2.17094 2.20296 2.22277 2.23250 2.25234 2.27128 2.27485 2.30507 2.33305 2.36463 2.36776 2.38967 2.47229 2.50495 2.58465 2.58906 2.61378 2.63027 2.67465 2.68274 2.71959 2.73157 2.74782 2.80099 2.82259 2.83893 2.88796 2.91572 3.07819 3.08836 3.09387 3.09693 3.11554 3.12381 3.13353 3.14188 3.16133 3.16869 3.17773 3.19239 3.23938 3.29110 3.30187 3.30584 3.32187 3.33485 3.34334 3.38115 3.47014 3.52832 3.68084 3.69264 3.69995 3.72394 3.73183 3.78433 3.80381 3.81763 3.82399 3.83518 3.85087 3.85957 3.86831 3.88633 3.88842 3.90989 3.91865 3.92614 3.93526 3.94958 3.95298 3.97092 4.09473 4.21567 4.23390 4.37251 4.65146 4.66619 4.98065 5.00258 5.01006 5.02693 5.04886 5.06227 5.20271 5.31363 5.37026 5.38234 5.40349 5.45381 5.48570 5.60473 5.61822 5.63544 5.65732 5.65957 5.67721 5.69616 5.72641 6.32667 6.33452 6.38707 6.41539 6.44221 6.47005 6.50637 6.63725 6.66009 14.56437 49.86399 49.87677 49.89722 49.90668 49.91072 49.94866 50.00182 66.83385 66.84684 66.86840 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.635180 0.459690 0.463520 0.336430 -0.767187 0.332438 -0.828960 0.503310 0.427671 0.387893 -0.699095 0.375135 -0.643136 0.310770 0.318113 -0.739614 0.378240 0.401890 -0.641164 0.297026 0.349062 0.946428 -0.475123 -0.444933 -0.413225 -0.00000 3.6332 -2.0304 -1.6358 4.4719 -53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235 15.2152 -9.8345 -5.3807 21.4134 -8.9831 6.3235 90.6073 6.8534 -6.1818 -5.1706 23.8954 0.9149 -35.9360 -1.5376 -10.9619 -7.0078 -1362.9873 -1059.2384 -517.6972 165.2243 -103.0386 138.2571 43.1989 -60.2801 29.1259 -354.8417 -311.1535 -222.3093 12.7301 13.3637 44.4436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732176 RMSD=1.176e-09 PG=C01 [X(B1F3H14O7)] 0 0.8239097272 1.9895641012 1.1878373811 0 1.011187674 1.3729464067 1.9605720204 0 1.5586907175 1.8273767478 0.4915926997 0 0.201668162 -0.3015625193 2.8101642619 0 0.296191669 0.963178761 -2.503329496 0 0.1304121395 1.6978863525 -3.1070560077 0 -1.0243079059 0.8427696907 -0.0648628789 0 -0.0106454921 1.561211643 0.7228504189 0 -0.2062675031 0.1983717004 -2.8646297262 0 -0.6715043416 0.9626892095 -0.973563594 0 1.0706187367 0.100298526 2.9822643462 0 1.1036707286 0.2832536936 3.9302320531 0 -1.362469852 -1.1555031061 -3.1645508566 0 -0.8863894072 -1.9829189888 -3.3100220411 0 -1.7659123672 -1.2532471713 -2.2861401758 0 2.4682048759 1.3067038653 -0.6724382193 0 2.6617752625 0.4336060306 -0.2652797787 0 1.8051559535 1.1217902906 -1.3676346084 0 2.577778037 -1.0709115147 0.7978624675 0 1.7256645317 -1.3301456711 0.4090460899 0 2.3119154357 -0.6927441843 1.6538138206 0 -1.1820827178 -0.556216533 0.2537286096 0 -0.0463731507 -1.3362115176 -0.1357479713 0 -1.3597548456 -0.6955989308 1.654579943 0 -2.3080621346 -1.1189972461 -0.4195850774 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8239,1.9896,1.1878;1.0112,1.3729,1.9606;1.5587,1.8274,.4916;.2017,-.3016,2.8102;.2962,.9632,-2.5033;.1304,1.6979,-3.1071;-1.0243,.8428,-.0649;-.0106,1.5612,.7228;-.2063,.1984,-2.8646;-.6715,.9627,-.9736;1.0706,.1003,2.9823;1.1037,.2833,3.9302;-1.3625,-1.1555,-3.1646;-.8864,-1.9829,-3.31;-1.7659,-1.2532,-2.2861;2.4682,1.3067,-.6724;2.6618,.4336,-.2653;1.8052,1.1218,-1.3676;2.5778,-1.0709,.7979;1.7257,-1.3301,.409;2.3119,-.6927,1.6538;-1.1821,-.5562,.2537;-.0464,-1.3362,-.1357;-1.3598,-.6956,1.6546;-2.3081,-1.119,-.4196; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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-BF3/ CONF75 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 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 827.6038787428 25 25 25 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) -0.0282268023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.006185 0.000000 1.025166 1.632228 0.000000 2.875481 2.044776 3.427779 0.000000 3.867385 4.539333 3.363079 5.462758 0.000000 4.360289 5.153853 3.873890 6.246308 0.965279 0.000000 2.510041 2.920054 2.819747 3.328407 2.775669 3.364453 0.000000 1.046987 1.616026 1.608459 2.805688 3.295456 3.834939 1.471109 0.000000 4.548860 5.113159 4.127101 5.711360 0.983836 1.555850 2.987161 3.842605 0.000000 2.821771 3.407186 2.805020 4.083792 1.810144 2.394864 0.982134 1.916451 2.092070 0.000000 2.617281 1.633101 3.069928 0.972721 5.606785 6.365226 3.771600 2.899716 5.985501 4.407639 0.000000 3.241989 2.252897 3.796788 1.552472 6.519589 7.243745 4.560936 3.627971 6.920498 5.259286 0.966027 0.000000 5.797843 6.188230 5.549607 6.234819 2.770773 3.220844 3.703446 4.931517 1.805473 3.124836 6.729063 7.647733 0.000000 6.239911 6.530068 5.911772 6.439527 3.275476 3.824057 4.305182 5.439839 2.327868 3.765876 6.911045 7.843287 0.965625 0.000000 5.412164 5.713470 5.315922 5.545214 3.035126 3.602657 3.142823 4.478411 2.207791 2.798385 6.134662 7.017024 0.971558 1.534378 0.000000 2.575001 3.009988 1.566296 4.455584 2.861436 3.397891 3.575196 2.855924 3.631378 3.172822 4.094571 4.908562 5.191065 5.388114 5.204338 0.000000 2.812526 2.925956 1.931903 4.006364 3.299288 4.010224 3.714134 3.064266 3.877838 3.448528 3.631724 4.478015 5.208223 5.263033 5.151094 0.982623 0.000000 2.871639 3.430805 2.003827 4.695861 1.895240 2.482386 3.127448 2.803632 2.671988 2.512857 4.528202 5.409493 4.295210 4.544943 4.385999 0.978328 1.556464 0.000000 3.548894 3.127066 3.087461 3.207359 4.499003 5.376265 4.169112 3.692375 4.772404 4.222715 2.900840 3.717324 5.588688 5.450406 5.330288 2.797650 1.844153 3.177147 0.000000 3.527060 3.197564 3.163012 3.024222 3.972991 4.906810 3.536736 3.387210 4.097033 3.593761 3.016075 3.922841 4.726274 4.591340 4.411468 2.945157 2.107567 3.029010 0.971843 0.000000 3.102591 2.460299 2.875607 2.437891 4.907857 5.756731 4.054878 3.367685 5.248968 4.306317 1.983561 2.755813 6.077161 6.044284 5.697901 3.071428 2.252551 3.560687 0.972803 1.516383 0.000000 3.373064 3.383108 3.640046 2.918044 3.477819 4.254233 1.443453 2.464922 3.353472 2.018418 3.598692 4.409768 3.475100 3.850095 2.697711 4.201530 4.003044 3.790530 3.833738 3.012986 3.766550 0.000000 3.683755 3.585042 3.602510 3.132159 3.318130 4.250373 2.389423 3.022173 3.134854 2.525405 3.610157 4.525203 3.307327 3.346621 2.754612 3.687295 3.237762 3.314736 2.797889 1.853903 3.029539 1.431754 0.000000 3.492326 3.161310 4.029301 1.982090 4.773040 5.533764 2.331434 2.789518 4.748997 3.182883 2.881478 3.493596 4.841027 5.150586 4.000651 4.906883 4.597137 4.738496 4.047096 3.387302 3.671671 1.418936 2.310980 0.000000 4.696404 4.784595 4.946023 4.171118 3.931868 4.593854 2.371156 3.710364 3.482994 2.705297 4.947196 5.703257 2.903500 3.334987 1.948327 5.362899 5.208999 4.778963 5.035467 4.123368 5.081817 1.427551 2.289756 2.319636 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8225,-.6593,-1.5353;2.4154,-.074,-.971;1.6318,-1.5057,-.9893;2.2921,1.6932,.0501;-1.6641,-2.0231,-.5657;-2.0835,-2.5743,-1.2381;-.4537,.3687,-1.2858;.8951,-.1741,-1.5099;-2.3974,-1.5635,-.0977;-.9654,-.4583,-1.1487;2.9967,1.0238,.0891;3.8183,1.479,-.137;-3.569,-.3668,.5769;-3.6021,-.4296,1.5399;-3.1048,.468,.3992;1.0832,-2.5949,-.0063;1.3296,-2.1194,.8175;.1175,-2.4662,-.0951;1.8153,-.7999,2.0108;.976,-.3296,1.8728;2.4399,-.2751,1.4809;-.5859,1.258,-.1565;-.4416,.5767,1.0945;.4147,2.2608,-.2363;-1.8709,1.8793,-.1316; 0.8349106 0.5949199 0.4615204 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= 555 RedAO= T EigKep= 3.58D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078537662607 -860.113344335413 -0.034806672806 -860.113502079237 -0.000157743824 -860.113656911461 -0.000154832224 -860.113664942756 -0.000008031295 -860.113665783195 -0.000000840438 -860.113665804527 -0.000000021332 -860.113665813611 -0.000000009084 -860.113665813663 -0.000000000052 -860.113665813706 -0.000000000043 -860.113665814 10 8.571588894392e+02 -3.694550413335e+03 1.149692411978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1522.600S Tue Apr 25 17:27:22 2023 -24.64471 -24.64182 -24.64181 -19.17682 -19.14889 -19.13331 -19.13204 -19.12879 -19.12345 -19.11746 -6.84620 -1.19496 -1.15388 -1.14989 -1.08270 -1.03432 -1.02659 -1.01978 -1.01412 -1.00615 -1.00023 -0.57908 -0.57235 -0.56086 -0.55151 -0.54190 -0.53863 -0.53594 -0.53140 -0.51602 -0.49740 -0.49415 -0.44466 -0.44127 -0.43159 -0.42077 -0.41595 -0.41277 -0.40478 -0.39938 -0.39215 -0.38437 -0.38191 -0.37019 -0.36365 -0.34690 -0.33535 -0.33085 -0.32855 -0.32332 -0.32074 -0.00486 0.01556 0.02779 0.03334 0.06533 0.07193 0.08403 0.09007 0.09849 0.11130 0.12067 0.13605 0.13915 0.14565 0.14743 0.15233 0.15486 0.16444 0.17037 0.17457 0.17709 0.18181 0.19326 0.19705 0.20333 0.20878 0.21645 0.22186 0.22576 0.22999 0.23738 0.24228 0.24508 0.25298 0.25917 0.26301 0.26815 0.27112 0.27204 0.27514 0.27944 0.28411 0.29077 0.29955 0.30711 0.31341 0.32451 0.33417 0.34943 0.35229 0.37200 0.38289 0.39241 0.41059 0.41185 0.42780 0.43930 0.44296 0.44564 0.46915 0.47325 0.47853 0.49045 0.49931 0.50052 0.50696 0.51285 0.52193 0.52378 0.53358 0.54456 0.54893 0.55972 0.56861 0.58198 0.58985 0.60110 0.61586 0.62348 0.62711 0.63744 0.65476 0.67420 0.67871 0.68807 0.69673 0.71358 0.71878 0.72907 0.74009 0.74707 0.75299 0.76369 0.78218 0.79070 0.80086 0.81605 0.81960 0.83927 0.84138 0.84700 0.85566 0.87104 0.88453 0.89700 0.90264 0.91374 0.92934 0.93443 0.94337 0.95158 0.95367 0.96066 0.97210 0.98015 0.98800 1.00137 1.00859 1.01245 1.02250 1.02843 1.03284 1.04670 1.06323 1.06963 1.07976 1.09234 1.10446 1.11211 1.11887 1.12765 1.14781 1.15036 1.15553 1.16013 1.16150 1.18090 1.18845 1.19400 1.19948 1.20146 1.20892 1.22445 1.23734 1.24638 1.25601 1.26951 1.27865 1.28319 1.28871 1.30485 1.31832 1.32155 1.33264 1.34855 1.34979 1.37219 1.37717 1.38336 1.38620 1.39589 1.40007 1.41486 1.42980 1.43978 1.44972 1.45924 1.46763 1.47706 1.48249 1.50286 1.51547 1.52800 1.54304 1.55674 1.55971 1.56370 1.56966 1.59068 1.60780 1.61061 1.61869 1.64416 1.64684 1.66082 1.67355 1.68799 1.69335 1.72003 1.73204 1.73462 1.75442 1.76789 1.80038 1.83816 1.84234 1.86639 1.88161 1.90565 1.92284 1.92437 1.94335 1.97898 2.00261 2.03955 2.06712 2.07869 2.10814 2.10969 2.12061 2.16833 2.18685 2.21062 2.22036 2.23052 2.25824 2.27799 2.30192 2.33677 2.36591 2.39925 2.40636 2.51636 2.56912 2.62435 2.68605 2.69346 2.70411 2.74748 2.75727 2.76286 2.78840 2.80649 2.83217 2.84640 2.85056 2.88150 2.89932 2.92290 2.92580 2.97456 2.99368 3.05772 3.10982 3.14508 3.14850 3.19598 3.19919 3.23185 3.23799 3.25304 3.28992 3.29471 3.31999 3.34155 3.34909 3.36091 3.36505 3.38667 3.40051 3.41358 3.42288 3.42403 3.44671 3.45202 3.47040 3.47393 3.48036 3.48869 3.51166 3.51775 3.53304 3.55840 3.57891 3.60526 3.62014 3.62929 3.66473 3.69031 3.71300 3.78328 3.78841 3.81804 3.89660 3.91836 3.94187 3.96469 4.01604 4.03192 4.04767 4.05959 4.07133 4.10583 4.13535 4.15227 4.18661 4.19015 4.21754 4.22375 4.24236 4.26654 4.27084 4.31652 4.34626 4.35032 4.36010 4.36579 4.38673 4.41290 4.59837 4.61618 4.63177 4.65529 4.68180 4.68961 4.70094 4.71822 4.73125 4.73542 4.74257 4.74357 4.76487 4.77523 4.79360 4.80669 4.82080 4.85231 4.86742 4.87575 4.88693 4.90370 4.91798 4.94381 4.94448 4.96066 4.99662 5.01600 5.02403 5.03510 5.04499 5.05812 5.07874 5.10023 5.13372 5.14276 5.15672 5.16386 5.17182 5.19121 5.20426 5.22770 5.24076 5.25141 5.26611 5.27823 5.28785 5.29648 5.31210 5.33199 5.33792 5.34337 5.35322 5.36351 5.38753 5.39940 5.40550 5.42081 5.43079 5.43866 5.45824 5.47517 5.49696 5.50460 5.51675 5.53501 5.54967 5.55451 5.58320 5.58695 5.60426 5.61273 5.61498 5.62980 5.64811 5.68121 5.69326 5.72348 5.75006 5.75374 5.76959 5.79409 5.81825 5.82029 5.84821 5.90077 5.91931 5.93626 5.97330 6.11388 6.44128 6.49304 6.50435 6.52905 6.58806 6.61776 6.64897 6.65440 6.66003 6.67203 6.67876 6.71678 6.73379 6.75601 6.77078 6.78208 6.79244 6.85978 6.87303 6.92260 6.93732 6.95926 6.97446 6.98898 7.01745 7.01970 7.03776 7.04172 7.06158 7.07374 7.08256 7.10083 7.11782 7.14991 7.16164 7.23208 7.33823 7.37590 7.39955 7.42721 7.44526 7.65015 8.06865 8.07889 14.36158 14.36466 14.36952 14.37645 14.38418 14.38950 14.39297 14.40382 14.41195 14.42171 14.43487 14.43758 14.44815 14.46019 14.46606 14.46963 14.48729 14.50278 14.51540 14.55538 14.57821 14.66536 14.67215 14.67656 14.69299 14.70032 14.71152 14.87185 14.90516 14.97157 15.05958 15.06868 15.08030 15.08743 15.10489 16.02299 19.34210 19.36493 19.36544 19.38026 19.40117 19.40580 19.41954 19.43672 19.44229 19.46726 19.54353 19.58200 19.59042 19.62256 19.68366 50.00063 50.00904 50.02474 50.04126 50.04923 50.07871 50.19620 67.00223 67.06731 67.06899 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.763879 0.491234 0.548743 0.354637 -0.755457 0.279542 -1.004023 0.622905 0.463679 0.409947 -0.660996 0.326946 -0.646441 0.282032 0.344722 -0.839605 0.412463 0.416208 -0.720092 0.366655 0.331385 1.272108 -0.542141 -0.445073 -0.545496 -0.00000 3.7046 -2.2207 -1.6774 4.6335 -52.4751 -77.4150 -73.1666 20.7918 -8.7220 6.1680 15.2105 -9.7295 -5.4810 20.7918 -8.7220 6.1680 89.4444 5.0853 -5.9892 -4.4205 22.0318 0.6028 -34.3738 -2.2128 -11.1453 -6.9673 -1345.7824 -1048.1420 -511.6512 164.6135 -99.1698 132.1868 43.4736 -58.9626 27.5536 -353.1717 -308.6752 -220.9576 11.8790 13.5339 42.2554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1136658 RMSD=2.667e-09 Dipole=1.0978696,1.2656189,0.7183986 Quadrupole=-18.9850347,-0.8744774,19.8595121,-0.6517873,3.9007627,2.6464689 PG=C01 [X(B1F3H14O7)] 0 0.8239097272 1.9895641012 1.1878373811 0 1.011187674 1.3729464067 1.9605720204 0 1.5586907175 1.8273767478 0.4915926997 0 0.201668162 -0.3015625193 2.8101642619 0 0.296191669 0.963178761 -2.503329496 0 0.1304121395 1.6978863525 -3.1070560077 0 -1.0243079059 0.8427696907 -0.0648628789 0 -0.0106454921 1.561211643 0.7228504189 0 -0.2062675031 0.1983717004 -2.8646297262 0 -0.6715043416 0.9626892095 -0.973563594 0 1.0706187367 0.100298526 2.9822643462 0 1.1036707286 0.2832536936 3.9302320531 0 -1.362469852 -1.1555031061 -3.1645508566 0 -0.8863894072 -1.9829189888 -3.3100220411 0 -1.7659123672 -1.2532471713 -2.2861401758 0 2.4682048759 1.3067038653 -0.6724382193 0 2.6617752625 0.4336060306 -0.2652797787 0 1.8051559535 1.1217902906 -1.3676346084 0 2.577778037 -1.0709115147 0.7978624675 0 1.7256645317 -1.3301456711 0.4090460899 0 2.3119154357 -0.6927441843 1.6538138206 0 -1.1820827178 -0.556216533 0.2537286096 0 -0.0463731507 -1.3362115176 -0.1357479713 0 -1.3597548456 -0.6955989308 1.654579943 0 -2.3080621346 -1.1189972461 -0.4195850774