Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF19 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7647,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5403,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6744,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237507/Gau-6323.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237507/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 13 17 19 21 2 3 4 5 6 7 19 11 19 21 17 17 21 12 15 17 14 16 18 18 20 22 1.3838 1.4078 1.386 1.5008 1.0445 1.0371 1.4573 1.4776 0.9954 1.6645 0.963 1.7729 0.98 0.9892 0.9641 1.6929 0.968 0.9638 1.7033 0.9889 0.9636 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 9 10 10 12 6 6 8 8 8 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 18 18 10 12 18 12 18 18 8 20 20 10 22 22 108.9878 111.2015 108.459 110.1574 110.0199 107.9911 115.6596 114.5851 107.5306 103.3646 106.6295 105.2361 103.8805 98.8613 104.5068 116.7336 114.8604 106.1191 102.1492 112.6974 103.6946 106.6402 107.1938 105.2572 106.3038 105.3104 104.5217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 19 17 11 13 5 5 19 17 11 13 6 7 8 10 12 18 6 7 8 10 12 18 19 11 21 21 17 17 19 11 21 21 17 17 9 4 3 1 1 1 9 4 3 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.2336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8757 178.3659 176.1111 171.4575 173.1405 179.0612 182.1917 178.6268 183.1423 183.5256 180.2677 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 14 16 16 16 9 9 12 12 18 18 6 6 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 10 18 9 10 18 9 10 12 9 10 12 8 22 8 22 8 22 10 22 10 22 78.0982 -155.9378 -41.0257 84.9384 -161.2869 -35.3229 -72.4387 38.0928 56.8136 167.3452 91.5899 -20.6092 -37.0133 -149.2123 179.5515 -52.5433 63.5308 69.4434 -162.6514 -46.5773 177.3801 46.2497 -61.2067 -76.4742 152.3954 44.9389 159.423 49.4294 33.7619 -76.2318 -76.0596 173.9468 0.5718 110.9217 113.8855 -135.7646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 679.1680984938 22 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= 292 RedAO= T EigKep= 1.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 31 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00184 0.00249 0.00321 0.00467 0.00525 0.00814 0.01068 0.01129 0.01336 0.01582 0.01862 0.02271 0.02489 0.02977 0.03116 0.03501 0.03985 0.04434 0.05132 0.05198 0.05410 0.05847 0.06242 0.06570 0.07252 0.07535 0.08293 0.08867 0.09349 0.09622 0.09825 0.10780 0.11464 0.11733 0.12003 0.12248 0.13855 0.15000 0.18410 0.22280 0.25077 0.25213 0.28685 0.36726 0.40152 0.40621 0.46809 0.47839 0.48462 0.48564 0.49799 0.51127 0.53556 0.54672 0.54780 0.54851 0.54942 0.57107 2.58061 -3.69795308e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.63839 2.68370 2.63876 2.83002 1.94522 1.93847 2.86787 2.89264 1.87372 3.23895 1.82426 3.36934 1.85752 1.86613 1.82577 3.28278 1.83831 1.82483 3.29515 1.86664 1.82563 1.82417 1.90518 1.95114 1.89110 1.91925 1.91508 1.88163 2.00488 2.00250 1.88692 1.84048 1.90417 1.84516 1.83054 1.76985 1.92070 2.03752 2.07551 1.85788 1.76305 1.92285 1.79070 1.85978 1.90757 1.84602 1.89523 1.91851 1.83782 3.10077 3.18916 3.11777 3.05151 2.99181 2.98318 3.11141 3.14897 3.09038 3.13165 3.23129 3.11608 1.29246 -2.78783 -0.78616 1.41674 -2.87614 -0.67324 -1.30371 0.67746 0.95547 2.93664 1.67149 -0.31625 -0.58077 -2.56851 3.10125 -0.92491 1.04142 1.11017 -2.91599 -0.94966 -3.04765 0.97422 -0.84774 -1.13825 2.88362 1.06166 2.87625 0.82624 0.59107 -1.45894 -1.27922 2.95396 0.02727 2.01948 2.05358 -2.23740 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 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 0.00002 0.00009 -0.00002 -0.00020 -0.00036 0.00045 0.00134 -0.00186 -0.00008 0.00086 -0.00001 0.00063 -0.00011 0.00019 -0.00002 -0.00164 -0.00001 -0.00002 -0.00038 0.00001 0.00000 -0.00001 -0.00009 -0.00005 0.00008 -0.00004 0.00010 -0.00000 -0.00016 0.00015 -0.00021 0.00010 0.00100 0.00019 0.00009 -0.00038 0.00145 0.00295 -0.00402 0.00006 -0.00345 0.00307 0.00167 -0.00022 -0.00039 -0.00005 -0.00039 -0.00002 0.00004 0.00005 0.00087 -0.00003 0.00042 0.00120 0.00019 0.00047 0.00039 0.00012 -0.00040 0.00065 -0.00084 0.00058 0.00027 0.00058 0.00027 0.00057 0.00026 0.00222 0.00305 0.00177 0.00260 0.00515 0.00565 0.00533 0.00583 -0.00346 -0.00556 -0.00279 -0.00514 -0.00724 -0.00446 0.00694 0.00097 0.00337 0.00739 0.00142 0.00382 0.00093 0.00114 0.00713 0.00734 0.00576 0.00597 -0.00822 -0.00840 -0.00885 -0.00903 -0.00003 -0.00006 0.00001 0.00022 0.00033 -0.00045 -0.00128 0.00187 0.00007 -0.00082 0.00001 -0.00063 0.00012 -0.00018 0.00003 0.00153 0.00002 0.00003 0.00031 0.00000 -0.00000 0.00001 0.00009 0.00007 -0.00009 0.00003 -0.00010 0.00000 0.00017 -0.00012 0.00024 -0.00015 -0.00098 -0.00019 -0.00012 0.00023 -0.00150 -0.00314 0.00414 -0.00006 0.00370 -0.00322 -0.00174 0.00031 0.00049 0.00009 0.00027 0.00002 -0.00006 -0.00010 -0.00087 -0.00013 -0.00030 -0.00109 -0.00031 -0.00051 -0.00038 -0.00009 0.00033 -0.00054 0.00092 -0.00094 -0.00055 -0.00093 -0.00054 -0.00091 -0.00052 -0.00221 -0.00305 -0.00170 -0.00255 -0.00545 -0.00610 -0.00570 -0.00634 0.00379 0.00593 0.00306 0.00543 0.00757 0.00470 -0.00722 -0.00097 -0.00355 -0.00779 -0.00155 -0.00413 -0.00138 -0.00157 -0.00784 -0.00802 -0.00645 -0.00664 0.00893 0.00904 0.00969 0.00980 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00011 0.00001 0.00001 -0.00007 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00014 -0.00005 -0.00018 0.00012 0.00002 0.00025 -0.00014 -0.00008 0.00010 0.00010 0.00003 -0.00011 0.00000 -0.00002 -0.00004 0.00000 -0.00015 0.00012 0.00011 -0.00012 -0.00004 0.00001 0.00003 -0.00006 0.00010 0.00008 -0.00036 -0.00028 -0.00035 -0.00027 -0.00034 -0.00026 0.00001 -0.00001 0.00007 0.00005 -0.00031 -0.00045 -0.00037 -0.00052 0.00033 0.00036 0.00027 0.00030 0.00033 0.00023 -0.00027 0.00000 -0.00018 -0.00040 -0.00012 -0.00031 -0.00044 -0.00042 -0.00070 -0.00068 -0.00070 -0.00068 0.00071 0.00064 0.00084 0.00077 2.63838 2.68372 2.63875 2.83003 1.94520 1.93846 2.86793 2.89266 1.87371 3.23899 1.82426 3.36933 1.85753 1.86615 1.82577 3.28268 1.83832 1.82484 3.29509 1.86665 1.82563 1.82418 1.90517 1.95116 1.89109 1.91924 1.91508 1.88163 2.00489 2.00253 1.88695 1.84043 1.90418 1.84516 1.83052 1.76971 1.92065 2.03735 2.07563 1.85789 1.76330 1.92271 1.79062 1.85988 1.90766 1.84605 1.89512 1.91851 1.83780 3.10073 3.18916 3.11762 3.05164 2.99192 2.98306 3.11137 3.14898 3.09041 3.13159 3.23139 3.11616 1.29209 -2.78811 -0.78651 1.41647 -2.87648 -0.67350 -1.30370 0.67745 0.95554 2.93669 1.67118 -0.31670 -0.58115 -2.56903 3.10159 -0.92455 1.04169 1.11047 -2.91567 -0.94942 -3.04792 0.97423 -0.84792 -1.13865 2.88350 1.06135 2.87581 0.82582 0.59037 -1.45962 -1.27992 2.95328 0.02798 2.02012 2.05442 -2.23663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001664 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.969125e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 13 17 19 21 2 3 4 5 6 7 19 11 19 21 17 17 21 12 15 17 14 16 18 18 20 22 1.3962 1.4202 1.3964 1.4976 1.0294 1.0258 1.5176 1.5307 0.9915 1.714 0.9654 1.783 0.983 0.9875 0.9662 1.7372 0.9728 0.9657 1.7437 0.9878 0.9661 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 9 10 10 12 6 6 8 8 8 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 18 18 10 12 18 12 18 18 8 20 20 10 22 22 109.1586 111.7921 108.3519 109.9649 109.7263 107.8092 114.8713 114.7346 108.1128 105.4519 109.1007 105.72 104.8822 101.405 110.0481 116.7414 118.9181 106.4485 101.0154 110.1713 102.5996 106.5574 109.2956 105.769 108.5888 109.9226 105.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 19 17 11 13 5 5 19 17 11 6 7 8 10 12 18 6 7 8 10 12 19 11 21 21 17 17 19 11 21 21 17 9 4 3 1 1 1 9 4 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.7254 178.635 174.8388 171.4179 170.9238 178.2707 180.4225 177.0656 179.4302 185.1394 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 14 16 16 16 9 9 12 12 18 18 6 6 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 10 18 9 10 18 9 10 12 9 10 12 8 22 8 22 8 22 10 22 10 74.0523 -159.7308 -45.0436 81.1733 -164.7908 -38.574 -74.6972 38.8155 54.7443 168.257 95.769 -18.12 -33.2759 -147.1649 177.6887 -52.9937 59.6691 63.6083 -167.074 -54.4113 -174.6175 55.8189 -48.5719 -65.2171 165.2193 60.8286 164.7969 47.3402 33.8657 -83.591 -73.2938 169.2495 1.5623 115.7075 117.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0217225999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7646,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5402,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6745,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; 0.000000 1.383791 0.000000 1.407780 2.272531 0.000000 1.385975 2.285392 2.290742 0.000000 1.500791 2.341447 2.383448 2.336286 0.000000 2.168170 2.795991 2.585805 3.262671 1.044503 0.000000 2.150118 3.239088 2.871802 2.483885 1.037081 1.679016 0.000000 3.820009 4.500277 3.545717 4.907648 2.928803 1.986258 3.113855 0.000000 5.229231 6.574612 4.775780 5.267932 4.786616 4.786602 4.049874 4.334729 0.000000 4.498622 5.603890 3.930166 5.154492 3.832594 3.338740 3.491575 2.155669 2.367825 0.000000 3.424094 4.627105 3.934555 3.317192 2.514178 2.983400 1.477558 3.833348 3.242828 3.457825 0.000000 3.640617 4.947985 3.785055 3.628756 2.894299 3.166138 1.958930 3.570824 2.272506 2.696771 0.989209 0.000000 3.723580 4.928520 2.852226 3.600308 4.278006 4.555125 4.017244 4.822407 3.152006 3.719453 4.064986 3.421202 0.000000 2.886655 4.022614 1.901223 2.975060 3.595963 3.861662 3.540142 4.312817 3.643930 3.648755 3.932546 3.429332 0.968030 0.000000 3.531683 4.740763 4.127241 3.034266 2.947474 3.638147 1.981890 4.685707 3.562761 4.203062 0.964058 1.552153 4.001447 3.947979 0.000000 3.774944 4.994413 3.201160 3.292839 4.392644 4.868277 4.037542 5.422233 3.448405 4.366764 3.949416 3.440503 0.963754 1.521028 3.659484 0.000000 4.318413 5.645004 3.871455 4.483615 3.878475 3.859633 3.220906 3.527616 0.963013 1.772894 2.674136 1.692950 2.687772 2.959175 3.100821 3.069093 0.000000 3.971710 5.305378 3.346701 4.040050 3.890496 3.990935 3.360064 3.888445 1.560205 2.339711 3.040973 2.153333 1.703311 2.084788 3.257089 2.156966 0.988950 0.000000 3.441320 3.873781 3.428741 4.640631 2.500971 1.457258 2.958004 0.995413 5.087830 3.070470 3.973693 3.941617 5.239640 4.593723 4.781152 5.755043 4.220236 4.494777 0.000000 3.515434 3.718946 3.297285 4.838007 2.945815 1.970369 3.593387 1.556995 5.638436 3.548883 4.731988 4.650457 5.365293 4.630836 5.467778 5.951453 4.748239 4.869715 0.963616 0.000000 4.820432 5.754222 4.247036 5.676873 4.073240 3.353321 3.918105 1.664534 3.314663 0.979985 4.106137 3.481500 4.491993 4.290789 4.932140 5.197371 2.750543 3.264660 2.659525 3.064880 0.000000 5.502480 6.433508 5.084043 6.310369 4.558674 3.831245 4.293970 2.131435 3.526588 1.536128 4.285315 3.713626 5.250996 5.119556 5.169761 5.890466 3.134478 3.846006 3.062168 3.614510 0.962453 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7623,.0678,-.0844;2.8841,.8229,-.3779;1.0669,-.2026,-1.2782;2.1068,-1.1172,.5465;.8911,.8545,.8507;.3187,1.6084,.4091;.2545,.2798,1.4337;-1.4075,2.1773,-.3919;-3.126,-1.715,.4366;-2.7079,.458,-.4057;-.6937,-.5313,2.2251;-1.3654,-.8148,1.5565;-.6379,-2.4885,-1.3373;-.0063,-1.763,-1.4458;-.2271,-1.3376,2.473;-.1918,-3.0956,-.7364;-2.3658,-1.1593,.2349;-1.7871,-1.6925,-.3641;-.541,2.6225,-.1875;-.1632,2.8478,-1.0448;-2.8333,1.3803,-.7123;-3.4758,1.7529,-.1001; 0.9387928 0.6602586 0.5396254 -24.65031 -24.64681 -24.64422 -19.15259 -19.13708 -19.13649 -19.13583 -19.13465 -19.12862 -6.86216 -1.20905 -1.16371 -1.16163 -1.05751 -1.03606 -1.03059 -1.02396 -1.01230 -1.00876 -0.58906 -0.57398 -0.54971 -0.54722 -0.54269 -0.53969 -0.53621 -0.53064 -0.51013 -0.50005 -0.44358 -0.43899 -0.42864 -0.42419 -0.41615 -0.40875 -0.40175 -0.39633 -0.38757 -0.38188 -0.37360 -0.36635 -0.33804 -0.33467 -0.33366 -0.33115 -0.32734 -0.00532 0.02174 0.02559 0.03216 0.05979 0.06982 0.08297 0.10118 0.10702 0.11358 0.13040 0.13624 0.14444 0.14627 0.15625 0.16174 0.16602 0.16814 0.18580 0.18857 0.19705 0.19912 0.21178 0.21537 0.22462 0.22991 0.23773 0.24333 0.25165 0.25552 0.26197 0.26646 0.27370 0.28087 0.28278 0.28403 0.29455 0.30280 0.30635 0.31248 0.31431 0.32154 0.33933 0.34622 0.35282 0.36257 0.37695 0.38845 0.39040 0.40701 0.44122 0.45191 0.45817 0.48327 0.50026 0.51188 0.51381 0.51772 0.53386 0.53662 0.54965 0.57015 0.57541 0.57871 0.60212 0.61716 0.63458 0.64833 0.65407 0.66184 0.70315 0.76487 0.92220 0.95022 0.95214 0.95807 0.96779 0.99232 1.00247 1.00749 1.01974 1.02834 1.04134 1.04688 1.06648 1.08742 1.09094 1.10861 1.11530 1.12930 1.15621 1.17045 1.23047 1.23932 1.25632 1.27040 1.28197 1.29837 1.31024 1.32588 1.32997 1.33915 1.35258 1.35908 1.36433 1.37923 1.38392 1.40524 1.40753 1.41866 1.42304 1.43845 1.45837 1.46545 1.47288 1.49729 1.52449 1.54106 1.55683 1.57428 1.60711 1.62611 1.63357 1.64616 1.65020 1.66676 1.69423 1.72673 1.73116 1.74728 1.82639 1.83715 1.87058 1.98771 1.99063 2.00179 2.01620 2.02792 2.03300 2.05063 2.05562 2.10320 2.20886 2.26837 2.28238 2.32012 2.34251 2.36678 2.38450 2.39383 2.41736 2.44785 2.59894 2.62003 2.64405 2.65546 2.68683 2.70974 2.72691 2.77462 2.78662 2.83919 2.86200 2.88528 3.07143 3.08314 3.10033 3.11358 3.12601 3.13826 3.15005 3.16886 3.18441 3.20445 3.22771 3.28675 3.30335 3.30451 3.31447 3.33411 3.34001 3.46258 3.57828 3.65133 3.68023 3.72140 3.73472 3.77517 3.79825 3.80129 3.81273 3.82126 3.83036 3.85011 3.88429 3.88932 3.89847 3.90727 3.93448 3.93716 3.95001 3.96364 3.98163 4.10170 4.25882 4.27391 4.39329 4.64497 4.65473 4.98500 4.99753 5.00485 5.01928 5.05361 5.09777 5.35251 5.37401 5.40291 5.41627 5.47672 5.59078 5.62327 5.65363 5.66448 5.67585 5.68245 5.82458 6.30420 6.31286 6.33104 6.38781 6.40316 6.43221 6.47292 6.58164 6.63042 14.57315 49.87443 49.88502 49.90431 49.93168 49.94760 49.96760 66.82444 66.83490 66.84632 1-A. -9.1631 -3.4268 2.6243 10.1288 -64.7835 -51.5455 -67.8753 1.7425 -5.9781 -10.1635 -3.3820 9.8559 -6.4739 1.7425 -5.9781 -10.1635 -106.7106 -31.7917 3.6780 -16.2296 -12.5960 23.6936 13.2161 0.0127 5.5629 4.0276 -1141.3851 -765.8596 -482.9143 -4.3785 -74.9331 12.4070 -90.3054 3.6677 -56.8659 -297.5844 -317.9287 -211.7708 16.2351 -38.3562 -1.1894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; 0.000000 1.396177 0.000000 1.420151 2.295120 0.000000 1.396372 2.312291 2.306705 0.000000 1.497582 2.347063 2.386478 2.339182 0.000000 2.144540 2.750557 2.588899 3.254851 1.029368 0.000000 2.140224 3.246573 2.839424 2.497890 1.025796 1.663852 0.000000 3.878046 4.499447 3.633930 5.001252 2.971336 2.035660 3.152650 0.000000 5.439936 6.773554 4.946917 5.556099 4.933396 4.911542 4.184741 4.440160 0.000000 4.662060 5.735250 4.120641 5.361332 3.922347 3.428317 3.546067 2.231151 2.379053 0.000000 3.485932 4.705683 3.956052 3.411035 2.555808 3.015461 1.530721 3.890098 3.334548 3.460431 0.000000 3.757007 5.067061 3.863871 3.788432 2.971499 3.233754 2.030706 3.657289 2.360413 2.716690 0.987516 0.000000 3.784562 4.992272 2.801830 3.819394 4.249841 4.458623 3.976706 4.704856 3.215249 3.673208 4.070548 3.437744 0.000000 2.873770 4.033799 1.834146 3.067125 3.489144 3.722056 3.397296 4.225047 3.720810 3.672788 3.833999 3.374940 0.972793 0.000000 3.651174 4.891025 4.193459 3.191223 3.028219 3.698461 2.060206 4.768755 3.667713 4.235629 0.966154 1.557447 4.104894 3.926397 0.000000 4.015152 5.240885 3.247622 3.702734 4.587929 4.981872 4.233115 5.481224 3.567271 4.431598 4.181144 3.646050 0.965660 1.536671 3.988358 0.000000 4.522800 5.835678 4.050839 4.753483 4.008503 3.969075 3.324465 3.620231 0.965359 1.782976 2.715376 1.737174 2.723417 3.018244 3.168053 3.198188 0.000000 4.158803 5.483036 3.489959 4.321704 3.982865 4.040867 3.420467 3.907394 1.564497 2.317184 3.066464 2.177641 1.743719 2.158178 3.340945 2.264404 0.987786 0.000000 3.476006 3.847771 3.491545 4.700662 2.546191 1.517612 3.001590 0.991528 5.202319 3.143596 4.043759 4.036348 5.123367 4.486966 4.878336 5.834611 4.322282 4.528139 0.000000 3.585302 3.721563 3.401241 4.927679 3.021122 2.050708 3.653230 1.561114 5.764782 3.652816 4.818985 4.764116 5.259024 4.562275 5.592196 6.019551 4.873616 4.929440 0.966081 0.000000 4.935028 5.827226 4.394352 5.831719 4.134130 3.421597 3.953502 1.713977 3.334578 0.982956 4.115091 3.510191 4.383678 4.259666 4.966350 5.211193 2.763332 3.223299 2.704561 3.130918 0.000000 5.676593 6.556159 5.271363 6.532879 4.700849 3.978798 4.432804 2.235420 3.592686 1.548795 4.400867 3.836579 5.198090 5.129555 5.294606 5.976770 3.194668 3.851767 3.166758 3.706838 0.965312 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8354,.0052,-.0705;2.9421,.7969,-.3831;1.1278,-.2987,-1.2637;2.2083,-1.1748,.5764;.9508,.7773,.8591;.4169,1.538,.4167;.2976,.2046,1.4047;-1.3205,2.2375,-.3809;-3.3259,-1.6424,.4191;-2.7877,.5582,-.3072;-.7233,-.5928,2.2202;-1.4302,-.8479,1.5797;-.8106,-2.3114,-1.4687;-.0818,-1.6704,-1.4028;-.3195,-1.4218,2.5085;-.4573,-3.1281,-1.0938;-2.5345,-1.1114,.2648;-1.9828,-1.6133,-.3827;-.432,2.6369,-.1957;-.0681,2.8787,-1.0573;-2.839,1.484,-.6336;-3.5122,1.9095,-.0881; 0.9425943 0.6224807 0.5206093 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -3.60502570e+00 -1.34820186e+00 1.03249351e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.005856216 0.004859753 0.003395236 0.007682837 0.006927533 -0.004069216 -0.005046947 -0.004328363 -0.005456975 0.002330112 -0.006815370 0.006334080 -0.000755653 0.000292362 0.000545792 0.003173693 -0.002962225 0.001559635 0.002450758 0.001134390 -0.003080280 0.000204138 -0.000131623 -0.000340970 -0.002178407 -0.001275070 0.000910375 0.001063756 -0.002699300 0.001584360 -0.001351659 0.000895729 0.002179566 -0.001048809 -0.000680549 -0.000761470 -0.001435649 -0.001326401 -0.000845630 0.002307880 0.003653579 -0.001558710 0.001275142 -0.001469057 0.001976249 0.001203938 -0.002092154 0.001814935 -0.000357877 0.001402859 -0.000403406 -0.000078460 -0.000611642 -0.000309633 -0.001746697 0.002053215 0.000331365 0.001057577 0.001004360 -0.002784938 0.000242367 0.000440524 -0.002071929 -0.003135823 0.001727450 0.001051565 0.007682837 0.002770938 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.591720295590 -783.591747915939 -0.000027620349 -783.591748140316 -0.000000224377 -783.591748151882 -0.000000011566 -783.591748160941 -0.000000009058 -783.591748161024 -0.000000000083 -783.591748161057 -0.000000000033 -783.591748161 7 7.810672768677e+02 -3.200399262828e+03 9.651095412336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT22767.300S Wed Oct 12 17:32:06 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.962006 -0.412125 -0.417967 -0.445897 -0.905819 0.576273 0.558826 0.460648 0.344725 0.426522 -0.734911 0.456366 -0.618167 0.317151 0.318817 0.301331 -0.781464 0.442813 -0.750625 0.320090 -0.736434 0.317839 -0.00000 -24.65379 -24.64944 -24.64736 -19.16478 -19.13713 -19.13552 -19.13505 -19.13397 -19.12733 -6.87013 -1.20806 -1.16450 -1.16256 -1.06551 -1.03288 -1.02697 -1.02126 -1.01307 -1.00684 -0.59442 -0.58230 -0.55037 -0.54893 -0.54190 -0.53874 -0.53454 -0.52916 -0.51058 -0.49965 -0.44174 -0.43578 -0.42855 -0.42536 -0.41597 -0.40708 -0.40047 -0.39835 -0.38937 -0.38168 -0.37571 -0.37094 -0.33892 -0.33572 -0.33488 -0.32975 -0.32626 -0.00562 0.02177 0.02500 0.03176 0.05809 0.06847 0.08010 0.10103 0.10711 0.11409 0.12672 0.13435 0.14275 0.14453 0.15663 0.16038 0.16604 0.16918 0.17900 0.18562 0.19022 0.19790 0.20832 0.21571 0.22024 0.23190 0.23707 0.24140 0.24680 0.25558 0.25905 0.26357 0.27040 0.27664 0.27777 0.28477 0.28640 0.29760 0.30301 0.30337 0.31019 0.31255 0.32785 0.34378 0.34868 0.35667 0.37062 0.37668 0.37886 0.40227 0.42878 0.44431 0.45787 0.47392 0.49568 0.50725 0.51014 0.51429 0.52641 0.53572 0.54801 0.57490 0.58063 0.58153 0.59746 0.61636 0.63023 0.64169 0.64928 0.65508 0.70180 0.76516 0.92679 0.94368 0.95164 0.96619 0.97480 0.99385 1.00572 1.01061 1.02306 1.03156 1.04234 1.04938 1.06972 1.08216 1.09040 1.10689 1.11113 1.12101 1.15028 1.16332 1.23445 1.24458 1.24920 1.26335 1.28019 1.30166 1.31053 1.32195 1.32519 1.33197 1.34903 1.35529 1.35653 1.37075 1.37740 1.39158 1.39664 1.40805 1.41976 1.43343 1.43689 1.45311 1.46538 1.48231 1.50103 1.51942 1.53968 1.56145 1.59110 1.60861 1.61866 1.62239 1.64487 1.65546 1.67746 1.72105 1.72860 1.75184 1.81801 1.83260 1.86095 1.97433 1.98792 2.00591 2.02036 2.02636 2.03095 2.04661 2.05049 2.10354 2.21519 2.25723 2.26741 2.31016 2.32193 2.35143 2.36523 2.38569 2.40195 2.44874 2.57415 2.59169 2.61084 2.62568 2.64627 2.69852 2.71078 2.75299 2.76312 2.81805 2.83199 2.87456 3.07540 3.09221 3.10322 3.11182 3.11622 3.13878 3.14771 3.16401 3.17518 3.18436 3.21252 3.27888 3.29277 3.29745 3.31043 3.32571 3.32775 3.45149 3.60542 3.67160 3.69209 3.71538 3.72924 3.77351 3.79111 3.79729 3.80035 3.80890 3.82132 3.84343 3.87277 3.87931 3.89704 3.91163 3.92130 3.92605 3.93597 3.95573 3.97206 4.08432 4.23811 4.25310 4.38005 4.63595 4.64858 4.98198 4.99556 4.99688 5.01406 5.04815 5.08143 5.35130 5.38320 5.39386 5.40680 5.46409 5.54407 5.63446 5.64221 5.65669 5.66834 5.67750 5.77092 6.30134 6.30577 6.32645 6.38223 6.39340 6.42976 6.46661 6.57794 6.63579 14.54731 49.86768 49.87986 49.89663 49.92123 49.93774 49.95208 66.82028 66.82992 66.84741 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 B F F F O H H H H H O H O H H H O H O H O H 0.948452 -0.408353 -0.409133 -0.432531 -0.883133 0.572110 0.570442 0.449546 0.345784 0.423277 -0.739395 0.438683 -0.650388 0.319518 0.322551 0.311873 -0.751855 0.423724 -0.748090 0.320774 -0.746464 0.322608 0.00000 -3.74756826e+00 -1.37662650e+00 9.58718072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5254 -3.4990 2.4368 10.4362 -63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814 -3.8135 11.6667 -7.8533 3.1289 -6.1206 -8.5814 -119.2587 -42.0291 7.8775 -23.4383 -10.1837 23.1745 13.2796 -1.3505 -3.3463 3.8217 -1189.8739 -695.7035 -497.8139 -2.4525 -73.3985 22.6327 -54.9854 -2.5020 -63.2481 -297.6469 -335.6168 -195.9905 16.3031 -36.1422 -1.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5917482 3.314E-9 5.965E-6 -3.2892553,4.1940224,-0.9047671,-0.7315061,-3.3042015,-9.9719448 C01 [X(B1F3H12O6)] -3.4513047 -1.6595778 1.4808127 0.000001934 0.000001377 0.000000594 -0.000001931 -0.000005778 -0.000007211 -0.000001415 -0.000004796 -0.000004858 0.000000401 0.000000570 -0.000002963 0.000008183 0.000003951 -0.000007197 0.000005941 -0.000005491 -0.000005805 -0.000013231 -0.000003384 0.000008380 0.000007962 0.000004557 0.000001287 -0.000000930 0.000006867 0.000007727 -0.000000608 -0.000000453 0.000004342 0.000012282 0.000011741 0.000001093 -0.000004541 -0.000003050 -0.000007222 -0.000004339 -0.000007597 0.000006913 -0.000002649 -0.000002512 0.000006887 0.000000083 0.000008552 0.000002014 -0.000000294 -0.000002676 0.000007906 0.000009215 0.000008920 0.000002273 -0.000007470 0.000003315 0.000011769 -0.000002910 -0.000007684 -0.000014628 0.000000431 -0.000001923 -0.000005964 -0.000007160 -0.000005050 -0.000002352 0.000001046 0.000000544 -0.000002987 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF19 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; Optimization 6Agua-BF3 CONF19 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 13 17 19 21 2 3 4 5 6 7 19 11 19 21 17 17 21 12 15 17 14 16 18 18 20 22 1.3962 1.4202 1.3964 1.4976 1.0294 1.0258 1.5176 1.5307 0.9915 1.714 0.9654 1.783 0.983 0.9875 0.9662 1.7372 0.9728 0.9657 1.7437 0.9878 0.9661 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 9 10 10 12 6 6 8 8 8 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 18 18 10 12 18 12 18 18 8 20 20 10 22 22 109.1586 111.7921 108.3519 109.9649 109.7263 107.8092 114.8713 114.7346 108.1128 105.4519 109.1007 105.72 104.8822 101.405 110.0481 116.7414 118.9181 106.4485 101.0154 110.1713 102.5996 106.5574 109.2956 105.769 108.5888 109.9226 105.2994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 19 17 11 13 5 5 19 17 11 13 6 7 8 10 12 18 6 7 8 10 12 18 19 11 21 21 17 17 19 11 21 21 17 17 9 4 3 1 1 1 9 4 3 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.6613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.7254 178.635 174.8388 171.4179 170.9238 178.2707 180.4225 177.0656 179.4302 185.1394 178.5383 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 14 14 14 16 16 16 9 9 12 12 18 18 6 6 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 10 18 9 10 18 9 10 12 9 10 12 8 22 8 22 8 22 10 22 10 22 74.0523 -159.7308 -45.0436 81.1733 -164.7908 -38.574 -74.6972 38.8155 54.7443 168.257 95.769 -18.12 -33.2759 -147.1649 177.6887 -52.9937 59.6691 63.6083 -167.074 -54.4113 -174.6175 55.8189 -48.5719 -65.2171 165.2193 60.8286 164.7969 47.3402 33.8657 -83.591 -73.2938 169.2495 1.5623 115.7075 117.6615 -128.1933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00041 0.00105 0.00114 0.00177 0.00215 0.00264 0.00435 0.00545 0.00712 0.00738 0.00848 0.00879 0.01085 0.01194 0.01230 0.01379 0.01454 0.01490 0.01582 0.01791 0.01851 0.01999 0.02198 0.02294 0.02557 0.02652 0.03138 0.03237 0.03805 0.04473 0.04902 0.06311 0.06480 0.06753 0.06937 0.07921 0.09245 0.09337 0.11155 0.14253 0.17927 0.19115 0.27191 0.29497 0.33440 0.33848 0.34541 0.39649 0.42698 0.43983 0.45018 0.45766 0.48685 0.52321 0.52343 0.52506 0.52613 0.52654 0.71571 Angle between quadratic step and forces= 83.33 degrees. 1 2 3 0.00559409 0.00002172 0.00000000 0.00001493 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.63839 2.68370 2.63876 2.83002 1.94522 1.93847 2.86787 2.89264 1.87372 3.23895 1.82426 3.36934 1.85752 1.86613 1.82577 3.28278 1.83831 1.82483 3.29515 1.86664 1.82563 1.82417 1.90518 1.95114 1.89110 1.91925 1.91508 1.88163 2.00488 2.00250 1.88692 1.84048 1.90417 1.84516 1.83054 1.76985 1.92070 2.03752 2.07551 1.85788 1.76305 1.92285 1.79070 1.85978 1.90757 1.84602 1.89523 1.91851 1.83782 3.10077 3.18916 3.11777 3.05151 2.99181 2.98318 3.11141 3.14897 3.09038 3.13165 3.23129 3.11608 1.29246 -2.78783 -0.78616 1.41674 -2.87614 -0.67324 -1.30371 0.67746 0.95547 2.93664 1.67149 -0.31625 -0.58077 -2.56851 3.10125 -0.92491 1.04142 1.11017 -2.91599 -0.94966 -3.04765 0.97422 -0.84774 -1.13825 2.88362 1.06166 2.87625 0.82624 0.59107 -1.45894 -1.27922 2.95396 0.02727 2.01948 2.05358 -2.23740 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00011 0.00019 0.00040 -0.00074 -0.00006 0.00041 0.00001 -0.00010 0.00002 0.00009 0.00000 -0.00081 0.00000 -0.00000 0.00059 -0.00005 -0.00003 -0.00001 0.00002 0.00003 -0.00007 -0.00006 0.00008 0.00001 0.00010 -0.00003 -0.00004 -0.00046 0.00000 0.00002 0.00002 -0.00128 0.00077 -0.00091 -0.00119 0.00006 0.00325 -0.00135 0.00016 -0.00005 0.00095 0.00010 0.00015 0.00043 -0.00008 -0.00073 -0.00053 -0.00038 -0.00039 0.00012 -0.00166 -0.00083 -0.00003 0.00016 0.00013 -0.00020 -0.00093 -0.00272 -0.00271 -0.00275 -0.00273 -0.00272 -0.00271 0.00100 0.00071 0.00108 0.00080 -0.00788 -0.00857 -0.00778 -0.00846 0.00385 0.00463 0.00418 0.00405 0.00483 0.00437 -0.00110 0.00088 -0.00202 -0.00163 0.00035 -0.00255 -0.00863 -0.00933 -0.00919 -0.00989 -0.01026 -0.01096 0.01116 0.01143 0.01221 0.01248 0.00001 0.00001 0.00002 -0.00004 -0.00011 0.00019 0.00040 -0.00074 -0.00006 0.00041 0.00001 -0.00010 0.00002 0.00009 0.00000 -0.00081 0.00000 -0.00000 0.00059 -0.00005 -0.00003 -0.00001 0.00002 0.00003 -0.00007 -0.00006 0.00008 0.00001 0.00011 -0.00003 -0.00004 -0.00046 0.00001 0.00002 0.00002 -0.00128 0.00077 -0.00091 -0.00119 0.00006 0.00325 -0.00135 0.00016 -0.00006 0.00095 0.00010 0.00014 0.00043 -0.00008 -0.00073 -0.00053 -0.00039 -0.00041 0.00012 -0.00166 -0.00083 -0.00003 0.00015 0.00013 -0.00019 -0.00093 -0.00272 -0.00271 -0.00275 -0.00273 -0.00272 -0.00271 0.00100 0.00071 0.00108 0.00080 -0.00788 -0.00857 -0.00778 -0.00846 0.00385 0.00463 0.00418 0.00405 0.00483 0.00438 -0.00110 0.00088 -0.00202 -0.00163 0.00035 -0.00255 -0.00863 -0.00933 -0.00919 -0.00989 -0.01026 -0.01096 0.01116 0.01143 0.01221 0.01248 2.63840 2.68371 2.63878 2.82998 1.94512 1.93867 2.86827 2.89190 1.87366 3.23936 1.82428 3.36924 1.85754 1.86622 1.82577 3.28197 1.83831 1.82483 3.29575 1.86659 1.82560 1.82417 1.90520 1.95117 1.89102 1.91919 1.91516 1.88164 2.00499 2.00247 1.88688 1.84002 1.90417 1.84519 1.83056 1.76857 1.92147 2.03661 2.07432 1.85793 1.76630 1.92150 1.79086 1.85972 1.90852 1.84612 1.89537 1.91894 1.83774 3.10004 3.18863 3.11738 3.05111 2.99192 2.98153 3.11058 3.14894 3.09053 3.13178 3.23110 3.11515 1.28974 -2.79054 -0.78890 1.41401 -2.87886 -0.67595 -1.30272 0.67817 0.95655 2.93743 1.66361 -0.32482 -0.58855 -2.57698 3.10511 -0.92028 1.04560 1.11422 -2.91116 -0.94528 -3.04875 0.97511 -0.84976 -1.13989 2.88397 1.05911 2.86762 0.81691 0.58187 -1.46883 -1.28948 2.94300 0.03843 2.03091 2.06579 -2.22491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.026605 0.005595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.780724e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.6404221151 22 22 22 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) -0.0209765620 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396177 0.000000 1.420151 2.295120 0.000000 1.396372 2.312291 2.306705 0.000000 1.497582 2.347063 2.386478 2.339182 0.000000 2.144540 2.750557 2.588899 3.254851 1.029368 0.000000 2.140224 3.246573 2.839424 2.497890 1.025796 1.663852 0.000000 3.878046 4.499447 3.633930 5.001252 2.971336 2.035660 3.152650 0.000000 5.439936 6.773554 4.946917 5.556099 4.933396 4.911542 4.184741 4.440160 0.000000 4.662060 5.735250 4.120641 5.361332 3.922347 3.428317 3.546067 2.231151 2.379053 0.000000 3.485932 4.705683 3.956052 3.411035 2.555808 3.015461 1.530721 3.890098 3.334548 3.460431 0.000000 3.757007 5.067061 3.863871 3.788432 2.971499 3.233754 2.030706 3.657289 2.360413 2.716690 0.987516 0.000000 3.784562 4.992272 2.801830 3.819394 4.249841 4.458623 3.976706 4.704856 3.215249 3.673208 4.070548 3.437744 0.000000 2.873770 4.033799 1.834146 3.067125 3.489144 3.722056 3.397296 4.225047 3.720810 3.672788 3.833999 3.374940 0.972793 0.000000 3.651174 4.891025 4.193459 3.191223 3.028219 3.698461 2.060206 4.768755 3.667713 4.235629 0.966154 1.557447 4.104894 3.926397 0.000000 4.015152 5.240885 3.247622 3.702734 4.587929 4.981872 4.233115 5.481224 3.567271 4.431598 4.181144 3.646050 0.965660 1.536671 3.988358 0.000000 4.522800 5.835678 4.050839 4.753483 4.008503 3.969075 3.324465 3.620231 0.965359 1.782976 2.715376 1.737174 2.723417 3.018244 3.168053 3.198188 0.000000 4.158803 5.483036 3.489959 4.321704 3.982865 4.040867 3.420467 3.907394 1.564497 2.317184 3.066464 2.177641 1.743719 2.158178 3.340945 2.264404 0.987786 0.000000 3.476006 3.847771 3.491545 4.700662 2.546191 1.517612 3.001590 0.991528 5.202319 3.143596 4.043759 4.036348 5.123367 4.486966 4.878336 5.834611 4.322282 4.528139 0.000000 3.585302 3.721563 3.401241 4.927679 3.021122 2.050708 3.653230 1.561114 5.764782 3.652816 4.818985 4.764116 5.259024 4.562275 5.592196 6.019551 4.873616 4.929440 0.966081 0.000000 4.935028 5.827226 4.394352 5.831719 4.134130 3.421597 3.953502 1.713977 3.334578 0.982956 4.115091 3.510191 4.383678 4.259666 4.966350 5.211193 2.763332 3.223299 2.704561 3.130918 0.000000 5.676593 6.556159 5.271363 6.532879 4.700849 3.978798 4.432804 2.235420 3.592686 1.548795 4.400867 3.836579 5.198090 5.129555 5.294606 5.976770 3.194668 3.851767 3.166758 3.706838 0.965312 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8354,.0052,-.0705;2.9421,.7969,-.3831;1.1278,-.2987,-1.2637;2.2083,-1.1748,.5764;.9508,.7773,.8591;.4169,1.538,.4167;.2976,.2046,1.4047;-1.3205,2.2375,-.3809;-3.3259,-1.6424,.4191;-2.7877,.5582,-.3072;-.7233,-.5928,2.2202;-1.4302,-.8479,1.5797;-.8106,-2.3114,-1.4687;-.0818,-1.6704,-1.4028;-.3195,-1.4218,2.5085;-.4573,-3.1281,-1.0938;-2.5345,-1.1114,.2648;-1.9828,-1.6133,-.3827;-.432,2.6369,-.1957;-.0681,2.8787,-1.0573;-2.839,1.484,-.6336;-3.5122,1.9095,-.0881; 0.9425943 0.6224807 0.5206093 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= 292 RedAO= T EigKep= 1.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591748161080 -783.591748161 1 7.810672783182e+02 -3.200399267815e+03 9.651095447698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.05D+01 1.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.57D+00 1.70D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.04D-02 2.48D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.41D-05 8.90D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.72D-07 3.68D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.95D-10 1.89D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 3.01D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.38D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.227 0.926 83.132 -0.387 -3.043 77.982 79.178 1.100 78.870 -0.507 -3.477 73.365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6411.100S Wed Oct 12 17:45:47 2022 -24.65379 -24.64944 -24.64736 -19.16478 -19.13713 -19.13552 -19.13505 -19.13397 -19.12733 -6.87013 -1.20806 -1.16450 -1.16256 -1.06551 -1.03288 -1.02697 -1.02126 -1.01307 -1.00684 -0.59442 -0.58230 -0.55037 -0.54893 -0.54190 -0.53874 -0.53454 -0.52916 -0.51058 -0.49965 -0.44174 -0.43578 -0.42855 -0.42536 -0.41597 -0.40708 -0.40047 -0.39835 -0.38937 -0.38168 -0.37571 -0.37094 -0.33892 -0.33572 -0.33488 -0.32975 -0.32626 -0.00562 0.02177 0.02500 0.03176 0.05809 0.06847 0.08010 0.10103 0.10711 0.11409 0.12672 0.13435 0.14275 0.14453 0.15663 0.16038 0.16604 0.16918 0.17900 0.18562 0.19022 0.19790 0.20832 0.21571 0.22024 0.23190 0.23707 0.24140 0.24680 0.25558 0.25905 0.26357 0.27040 0.27664 0.27777 0.28477 0.28640 0.29760 0.30301 0.30337 0.31019 0.31255 0.32785 0.34378 0.34868 0.35667 0.37062 0.37668 0.37886 0.40227 0.42878 0.44431 0.45787 0.47392 0.49568 0.50725 0.51014 0.51429 0.52641 0.53572 0.54801 0.57490 0.58063 0.58153 0.59746 0.61636 0.63023 0.64169 0.64928 0.65508 0.70180 0.76516 0.92679 0.94368 0.95164 0.96619 0.97480 0.99385 1.00572 1.01061 1.02306 1.03156 1.04234 1.04938 1.06972 1.08216 1.09040 1.10689 1.11113 1.12101 1.15028 1.16332 1.23445 1.24458 1.24920 1.26335 1.28019 1.30166 1.31053 1.32195 1.32519 1.33197 1.34903 1.35529 1.35653 1.37075 1.37740 1.39158 1.39664 1.40805 1.41976 1.43343 1.43689 1.45311 1.46538 1.48231 1.50103 1.51942 1.53968 1.56145 1.59110 1.60861 1.61866 1.62239 1.64487 1.65546 1.67746 1.72105 1.72860 1.75184 1.81801 1.83260 1.86095 1.97433 1.98792 2.00591 2.02036 2.02636 2.03095 2.04661 2.05049 2.10354 2.21519 2.25723 2.26741 2.31016 2.32193 2.35143 2.36523 2.38569 2.40195 2.44874 2.57415 2.59169 2.61084 2.62568 2.64627 2.69852 2.71078 2.75299 2.76312 2.81805 2.83199 2.87456 3.07540 3.09221 3.10322 3.11182 3.11622 3.13878 3.14771 3.16401 3.17518 3.18436 3.21252 3.27888 3.29277 3.29745 3.31043 3.32571 3.32775 3.45149 3.60542 3.67160 3.69209 3.71538 3.72924 3.77351 3.79111 3.79729 3.80035 3.80890 3.82132 3.84343 3.87277 3.87931 3.89704 3.91163 3.92130 3.92605 3.93597 3.95573 3.97206 4.08432 4.23811 4.25310 4.38005 4.63595 4.64858 4.98198 4.99556 4.99688 5.01406 5.04815 5.08143 5.35130 5.38320 5.39386 5.40680 5.46409 5.54407 5.63446 5.64221 5.65669 5.66834 5.67750 5.77092 6.30134 6.30577 6.32645 6.38223 6.39340 6.42976 6.46661 6.57794 6.63579 14.54731 49.86768 49.87986 49.89663 49.92123 49.93774 49.95208 66.82028 66.82992 66.84741 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 B F F F O H H H H H O H O H H H O H O H O H 0.948452 -0.408353 -0.409134 -0.432531 -0.883133 0.572110 0.570442 0.449546 0.345784 0.423277 -0.739395 0.438683 -0.650388 0.319518 0.322551 0.311873 -0.751855 0.423724 -0.748090 0.320774 -0.746464 0.322608 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.948452 -0.408353 -0.409134 -0.432531 0.259419 0.021839 -0.018997 0.017654 0.022229 -0.000579 -0.00000 -3.74756828e+00 -1.37662684e+00 9.58717833e-01 8.42267134e+01 9.25558143e-01 8.31319166e+01 -3.87033082e-01 -3.04306006e+00 7.79817032e+01 -11.1341 -6.8975 -0.0004 0.0006 0.0009 9.8593 15.5912 21.1552 30.6357 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 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14.266787 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5254 -3.4990 2.4368 10.4362 -63.9487 -48.4684 -67.9884 3.1289 -6.1205 -8.5814 -3.8135 11.6667 -7.8533 3.1289 -6.1205 -8.5814 -119.2587 -42.0291 7.8775 -23.4383 -10.1837 23.1745 13.2796 -1.3505 -3.3463 3.8217 -1189.8740 -695.7035 -497.8139 -2.4525 -73.3985 22.6327 -54.9854 -2.5020 -63.2481 -297.6470 -335.6168 -195.9905 16.3031 -36.1422 -1.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5917482 1.404E-9 5.967E-6 0.1592433 0.1781575 -783.4135907 -783.4126465 -783.4818775 -3.2892551,4.1940218,-0.9047668,-0.7315064,-3.3041998,-9.9719456 C01 [X(B1F3H12O6)] -3.4513046 -1.6595782 1.4808125 2.4330172 0.0208932 -0.0569015 -0.0502543 2.3096776 0.0306728 -0.0622867 0.0939602 2.2830779 -0.9710773 -0.3030963 0.2204128 -0.2926465 -0.8434919 0.1711014 0.2259356 0.1590551 -0.7115142 -0.7968838 -0.2496659 -0.2059283 -0.2381159 -0.9607912 -0.2766906 -0.1781677 -0.2954393 -0.9564681 -0.7559752 0.1825196 -0.1793255 0.2249873 -0.8608218 0.2802617 -0.1966964 0.2663798 -0.8739121 -1.4234694 0.2916367 0.1891074 0.2927798 -1.1680806 0.250674 0.1960997 0.2579388 -1.3555946 0.9286421 -0.434499 0.5208291 -0.4333249 0.753045 -0.3626194 0.5513541 -0.3906175 0.7932537 0.7120481 0.3403572 -0.4835591 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-0.000007591 0.000006924 -0.000002657 -0.000002528 0.000006888 0.000000093 0.000008544 0.000002018 -0.000000301 -0.000002666 0.000007897 0.000009215 0.000008936 0.000002282 -0.000007453 0.000003303 0.000011756 -0.000002898 -0.000007675 -0.000014605 0.000000439 -0.000001924 -0.000005982 -0.000007158 -0.000005056 -0.000002322 0.000001057 0.000000530 -0.000002997 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF19 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.6404221151 22 22 22 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) -0.0209765620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396177 0.000000 1.420151 2.295120 0.000000 1.396372 2.312291 2.306705 0.000000 1.497582 2.347063 2.386478 2.339182 0.000000 2.144540 2.750557 2.588899 3.254851 1.029368 0.000000 2.140224 3.246573 2.839424 2.497890 1.025796 1.663852 0.000000 3.878046 4.499447 3.633930 5.001252 2.971336 2.035660 3.152650 0.000000 5.439936 6.773554 4.946917 5.556099 4.933396 4.911542 4.184741 4.440160 0.000000 4.662060 5.735250 4.120641 5.361332 3.922347 3.428317 3.546067 2.231151 2.379053 0.000000 3.485932 4.705683 3.956052 3.411035 2.555808 3.015461 1.530721 3.890098 3.334548 3.460431 0.000000 3.757007 5.067061 3.863871 3.788432 2.971499 3.233754 2.030706 3.657289 2.360413 2.716690 0.987516 0.000000 3.784562 4.992272 2.801830 3.819394 4.249841 4.458623 3.976706 4.704856 3.215249 3.673208 4.070548 3.437744 0.000000 2.873770 4.033799 1.834146 3.067125 3.489144 3.722056 3.397296 4.225047 3.720810 3.672788 3.833999 3.374940 0.972793 0.000000 3.651174 4.891025 4.193459 3.191223 3.028219 3.698461 2.060206 4.768755 3.667713 4.235629 0.966154 1.557447 4.104894 3.926397 0.000000 4.015152 5.240885 3.247622 3.702734 4.587929 4.981872 4.233115 5.481224 3.567271 4.431598 4.181144 3.646050 0.965660 1.536671 3.988358 0.000000 4.522800 5.835678 4.050839 4.753483 4.008503 3.969075 3.324465 3.620231 0.965359 1.782976 2.715376 1.737174 2.723417 3.018244 3.168053 3.198188 0.000000 4.158803 5.483036 3.489959 4.321704 3.982865 4.040867 3.420467 3.907394 1.564497 2.317184 3.066464 2.177641 1.743719 2.158178 3.340945 2.264404 0.987786 0.000000 3.476006 3.847771 3.491545 4.700662 2.546191 1.517612 3.001590 0.991528 5.202319 3.143596 4.043759 4.036348 5.123367 4.486966 4.878336 5.834611 4.322282 4.528139 0.000000 3.585302 3.721563 3.401241 4.927679 3.021122 2.050708 3.653230 1.561114 5.764782 3.652816 4.818985 4.764116 5.259024 4.562275 5.592196 6.019551 4.873616 4.929440 0.966081 0.000000 4.935028 5.827226 4.394352 5.831719 4.134130 3.421597 3.953502 1.713977 3.334578 0.982956 4.115091 3.510191 4.383678 4.259666 4.966350 5.211193 2.763332 3.223299 2.704561 3.130918 0.000000 5.676593 6.556159 5.271363 6.532879 4.700849 3.978798 4.432804 2.235420 3.592686 1.548795 4.400867 3.836579 5.198090 5.129555 5.294606 5.976770 3.194668 3.851767 3.166758 3.706838 0.965312 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8354,.0052,-.0705;2.9421,.7969,-.3831;1.1278,-.2987,-1.2637;2.2083,-1.1748,.5764;.9508,.7773,.8591;.4169,1.538,.4167;.2976,.2046,1.4047;-1.3205,2.2375,-.3809;-3.3259,-1.6424,.4191;-2.7877,.5582,-.3072;-.7233,-.5928,2.2202;-1.4302,-.8479,1.5797;-.8106,-2.3114,-1.4687;-.0818,-1.6704,-1.4028;-.3195,-1.4218,2.5085;-.4573,-3.1281,-1.0938;-2.5345,-1.1114,.2648;-1.9828,-1.6133,-.3827;-.432,2.6369,-.1957;-.0681,2.8787,-1.0573;-2.839,1.484,-.6336;-3.5122,1.9095,-.0881; 0.9425943 0.6224807 0.5206093 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= 292 RedAO= T EigKep= 1.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591748161068 -783.591748161 1 7.810672760390e+02 -3.200399266073e+03 9.651095453072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT131.700S Wed Oct 12 17:46:04 2022 -24.65379 -24.64944 -24.64736 -19.16478 -19.13713 -19.13552 -19.13505 -19.13397 -19.12733 -6.87013 -1.20806 -1.16450 -1.16256 -1.06551 -1.03288 -1.02697 -1.02126 -1.01307 -1.00684 -0.59442 -0.58230 -0.55037 -0.54893 -0.54190 -0.53874 -0.53454 -0.52916 -0.51058 -0.49965 -0.44174 -0.43578 -0.42855 -0.42536 -0.41597 -0.40708 -0.40047 -0.39835 -0.38937 -0.38168 -0.37571 -0.37094 -0.33892 -0.33572 -0.33488 -0.32975 -0.32626 -0.00562 0.02177 0.02500 0.03176 0.05809 0.06847 0.08010 0.10103 0.10711 0.11409 0.12672 0.13435 0.14275 0.14453 0.15663 0.16038 0.16604 0.16918 0.17900 0.18562 0.19022 0.19790 0.20832 0.21571 0.22024 0.23190 0.23707 0.24140 0.24680 0.25558 0.25905 0.26357 0.27040 0.27664 0.27777 0.28477 0.28640 0.29760 0.30301 0.30337 0.31019 0.31255 0.32785 0.34378 0.34868 0.35667 0.37062 0.37668 0.37886 0.40227 0.42878 0.44431 0.45787 0.47392 0.49568 0.50725 0.51014 0.51429 0.52641 0.53572 0.54801 0.57490 0.58063 0.58153 0.59746 0.61636 0.63023 0.64169 0.64928 0.65508 0.70180 0.76516 0.92679 0.94368 0.95164 0.96619 0.97480 0.99385 1.00572 1.01061 1.02306 1.03156 1.04234 1.04938 1.06972 1.08216 1.09040 1.10689 1.11113 1.12101 1.15028 1.16332 1.23445 1.24458 1.24920 1.26335 1.28019 1.30166 1.31053 1.32195 1.32519 1.33197 1.34903 1.35529 1.35653 1.37075 1.37740 1.39158 1.39664 1.40805 1.41976 1.43343 1.43689 1.45311 1.46538 1.48231 1.50103 1.51942 1.53968 1.56145 1.59110 1.60861 1.61866 1.62239 1.64487 1.65546 1.67746 1.72105 1.72860 1.75184 1.81801 1.83260 1.86095 1.97433 1.98792 2.00591 2.02036 2.02636 2.03095 2.04661 2.05049 2.10354 2.21519 2.25723 2.26741 2.31016 2.32193 2.35143 2.36523 2.38569 2.40195 2.44874 2.57415 2.59169 2.61084 2.62568 2.64627 2.69852 2.71078 2.75299 2.76312 2.81805 2.83199 2.87456 3.07540 3.09221 3.10322 3.11182 3.11622 3.13878 3.14771 3.16401 3.17518 3.18436 3.21252 3.27888 3.29277 3.29745 3.31043 3.32571 3.32775 3.45149 3.60542 3.67160 3.69209 3.71538 3.72924 3.77351 3.79111 3.79729 3.80035 3.80890 3.82132 3.84343 3.87277 3.87931 3.89704 3.91163 3.92130 3.92605 3.93597 3.95573 3.97206 4.08432 4.23811 4.25310 4.38005 4.63595 4.64858 4.98198 4.99556 4.99688 5.01406 5.04815 5.08143 5.35130 5.38320 5.39386 5.40680 5.46409 5.54407 5.63446 5.64221 5.65669 5.66834 5.67750 5.77092 6.30134 6.30577 6.32645 6.38223 6.39340 6.42976 6.46661 6.57794 6.63579 14.54731 49.86768 49.87986 49.89663 49.92123 49.93774 49.95208 66.82028 66.82992 66.84741 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 B F F F O H H H H H O H O H H H O H O H O H 0.948452 -0.408353 -0.409133 -0.432531 -0.883133 0.572110 0.570442 0.449546 0.345784 0.423277 -0.739395 0.438683 -0.650388 0.319518 0.322551 0.311873 -0.751854 0.423724 -0.748090 0.320774 -0.746464 0.322608 -0.00000 -9.5254 -3.4990 2.4368 10.4362 -63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814 -3.8135 11.6667 -7.8533 3.1289 -6.1206 -8.5814 -119.2587 -42.0291 7.8775 -23.4383 -10.1837 23.1745 13.2796 -1.3505 -3.3463 3.8217 -1189.8739 -695.7035 -497.8139 -2.4525 -73.3985 22.6327 -54.9854 -2.5020 -63.2481 -297.6470 -335.6168 -195.9905 16.3031 -36.1422 -1.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917482 RMSD=1.736e-09 Dipole=-3.4513046,-1.6595776,1.4808127 Quadrupole=-3.2892554,4.1940226,-0.9047672,-0.731506,-3.3042027,-9.9719445 PG=C01 [X(B1F3H12O6)] 0 1.8146124103 0.3330092141 -0.1806394368 0 2.7670067671 1.1793331129 -0.7515953626 0 1.1693818261 -0.4036404111 -1.2091596868 0 2.3869932181 -0.5417417251 0.7451279462 0 0.8103305606 1.174560756 0.544591169 0 0.1522112943 1.6826301217 -0.0623211841 0 0.2667612862 0.6755748046 1.257194037 0 -1.6808063459 1.8338933067 -0.9347181813 0 -2.9823874335 -1.9483879407 0.9927827283 0 -2.8345305814 0.021466184 -0.3330019292 0 -0.5997288385 -0.0220883879 2.308654134 0 -1.2522455068 -0.559035822 1.7976782405 0 -0.3907953564 -2.6873161063 -0.7609171197 0 0.2159280706 -1.9413868815 -0.9085726566 0 -0.0581004955 -0.659282803 2.7924686802 0 0.0991412812 -3.2971977221 -0.1947840993 0 -2.2952548349 -1.3572301687 0.6606685376 0 -1.66533541 -1.9202211767 0.1488451808 0 -0.8749017194 2.4109632167 -0.9095021611 0 -0.5591713071 2.4609710231 -1.8211630841 0 -3.0459149623 0.7981397749 -0.8971806571 0 -3.7822227199 1.2402367973 -0.4564676839 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF19 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.6404221151 22 22 22 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) -0.0209765620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396177 0.000000 1.420151 2.295120 0.000000 1.396372 2.312291 2.306705 0.000000 1.497582 2.347063 2.386478 2.339182 0.000000 2.144540 2.750557 2.588899 3.254851 1.029368 0.000000 2.140224 3.246573 2.839424 2.497890 1.025796 1.663852 0.000000 3.878046 4.499447 3.633930 5.001252 2.971336 2.035660 3.152650 0.000000 5.439936 6.773554 4.946917 5.556099 4.933396 4.911542 4.184741 4.440160 0.000000 4.662060 5.735250 4.120641 5.361332 3.922347 3.428317 3.546067 2.231151 2.379053 0.000000 3.485932 4.705683 3.956052 3.411035 2.555808 3.015461 1.530721 3.890098 3.334548 3.460431 0.000000 3.757007 5.067061 3.863871 3.788432 2.971499 3.233754 2.030706 3.657289 2.360413 2.716690 0.987516 0.000000 3.784562 4.992272 2.801830 3.819394 4.249841 4.458623 3.976706 4.704856 3.215249 3.673208 4.070548 3.437744 0.000000 2.873770 4.033799 1.834146 3.067125 3.489144 3.722056 3.397296 4.225047 3.720810 3.672788 3.833999 3.374940 0.972793 0.000000 3.651174 4.891025 4.193459 3.191223 3.028219 3.698461 2.060206 4.768755 3.667713 4.235629 0.966154 1.557447 4.104894 3.926397 0.000000 4.015152 5.240885 3.247622 3.702734 4.587929 4.981872 4.233115 5.481224 3.567271 4.431598 4.181144 3.646050 0.965660 1.536671 3.988358 0.000000 4.522800 5.835678 4.050839 4.753483 4.008503 3.969075 3.324465 3.620231 0.965359 1.782976 2.715376 1.737174 2.723417 3.018244 3.168053 3.198188 0.000000 4.158803 5.483036 3.489959 4.321704 3.982865 4.040867 3.420467 3.907394 1.564497 2.317184 3.066464 2.177641 1.743719 2.158178 3.340945 2.264404 0.987786 0.000000 3.476006 3.847771 3.491545 4.700662 2.546191 1.517612 3.001590 0.991528 5.202319 3.143596 4.043759 4.036348 5.123367 4.486966 4.878336 5.834611 4.322282 4.528139 0.000000 3.585302 3.721563 3.401241 4.927679 3.021122 2.050708 3.653230 1.561114 5.764782 3.652816 4.818985 4.764116 5.259024 4.562275 5.592196 6.019551 4.873616 4.929440 0.966081 0.000000 4.935028 5.827226 4.394352 5.831719 4.134130 3.421597 3.953502 1.713977 3.334578 0.982956 4.115091 3.510191 4.383678 4.259666 4.966350 5.211193 2.763332 3.223299 2.704561 3.130918 0.000000 5.676593 6.556159 5.271363 6.532879 4.700849 3.978798 4.432804 2.235420 3.592686 1.548795 4.400867 3.836579 5.198090 5.129555 5.294606 5.976770 3.194668 3.851767 3.166758 3.706838 0.965312 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8354,.0052,-.0705;2.9421,.7969,-.3831;1.1278,-.2987,-1.2637;2.2083,-1.1748,.5764;.9508,.7773,.8591;.4169,1.538,.4167;.2976,.2046,1.4047;-1.3205,2.2375,-.3809;-3.3259,-1.6424,.4191;-2.7877,.5582,-.3072;-.7233,-.5928,2.2202;-1.4302,-.8479,1.5797;-.8106,-2.3114,-1.4687;-.0818,-1.6704,-1.4028;-.3195,-1.4218,2.5085;-.4573,-3.1281,-1.0938;-2.5345,-1.1114,.2648;-1.9828,-1.6133,-.3827;-.432,2.6369,-.1957;-.0681,2.8787,-1.0573;-2.839,1.484,-.6336;-3.5122,1.9095,-.0881; 0.9425943 0.6224807 0.5206093 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= 292 RedAO= T EigKep= 1.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.591748161069 -783.591748161 1 7.810672760390e+02 -3.200399266073e+03 9.651095453072e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8755 157.43 0.0285 0.000 45 47 0.33812 45 48 -0.10121 46 47 0.58390 46 49 -0.13559 -783.302328201 2 Singlet-A 7.9316 156.32 0.0416 0.000 44 47 0.11065 45 47 0.57012 46 47 -0.32339 46 49 0.11487 3 Singlet-A 8.1012 153.05 0.0443 0.000 42 48 -0.10716 44 47 0.65089 44 49 -0.10393 4 Singlet-A 8.1139 152.81 0.0926 0.000 43 47 0.66757 5 Singlet-A 8.2006 151.19 0.0756 0.000 42 47 0.66003 44 48 -0.14311 6 Singlet-A 8.8087 140.75 0.0329 0.000 46 47 0.16676 46 48 -0.43385 46 49 0.47311 46 51 -0.10612 46 52 -0.13697 7 Singlet-A 8.8569 139.99 0.0097 0.000 45 48 0.35340 45 49 -0.13150 46 47 0.12689 46 48 0.44364 46 49 0.27688 46 51 -0.14604 8 Singlet-A 8.8854 139.54 0.0143 0.000 41 47 0.16565 42 48 -0.11757 43 48 -0.22451 44 47 -0.15426 44 48 0.33363 44 49 -0.11508 45 48 -0.33063 46 48 0.21297 46 49 0.22043 46 51 -0.10959 9 Singlet-A 8.9047 139.23 0.0057 0.000 41 47 0.11210 42 47 0.12397 43 48 -0.11298 44 48 0.41175 44 49 -0.14750 45 47 0.10970 45 48 0.37436 45 50 0.10440 46 48 -0.20007 46 49 -0.14315 10 Singlet-A 9.0014 137.74 0.0214 0.000 43 48 -0.16697 45 48 0.21432 45 49 0.57514 45 51 -0.14287 11 Singlet-A 9.0052 137.68 0.0188 0.000 41 47 -0.30716 42 48 -0.30897 43 47 0.10544 43 48 0.39857 43 50 -0.11864 44 48 0.22183 45 49 0.19186 12 Singlet-A 9.1069 136.14 0.0002 0.000 41 47 0.32696 42 48 0.31265 43 48 0.38781 44 49 -0.16036 45 48 -0.10652 45 49 0.12839 45 50 0.19805 13 Singlet-A 9.1161 136.01 0.0193 0.000 41 47 0.31873 42 48 -0.31509 42 49 0.18631 43 49 -0.14050 43 50 -0.10196 44 48 -0.23969 44 49 -0.28026 45 49 -0.10372 45 50 -0.17730 14 Singlet-A 9.1322 135.77 0.0021 0.000 40 47 -0.12496 41 47 -0.11913 42 48 -0.16286 43 48 -0.12700 44 48 -0.15609 44 49 -0.21998 45 48 -0.13525 45 50 0.38851 46 50 0.38106 15 Singlet-A 9.1594 135.36 0.0041 0.000 41 47 0.28087 42 48 -0.18851 42 49 0.14985 43 49 0.11065 44 49 0.44083 46 50 0.31577 16 Singlet-A 9.1657 135.27 0.0032 0.000 43 48 0.12398 43 49 0.60461 43 51 -0.10244 44 48 -0.10510 44 49 -0.23350 17 Singlet-A 9.2028 134.73 0.0045 0.000 40 47 0.19982 42 48 0.16529 43 49 -0.11548 44 49 -0.13460 45 49 -0.10455 45 50 -0.36570 46 50 0.44370 18 Singlet-A 9.2259 134.39 0.0038 0.000 40 47 0.58360 42 48 -0.11726 42 49 -0.24309 45 50 0.19371 46 50 -0.10444 19 Singlet-A 9.2389 134.20 0.0273 0.000 40 47 0.21570 41 47 -0.13435 42 48 0.21983 42 49 0.39216 42 50 0.19344 43 48 -0.13237 43 50 -0.36455 45 50 0.11268 20 Singlet-A 9.2822 133.57 0.0016 0.000 40 47 0.13200 41 47 -0.15529 42 49 0.39786 42 50 -0.20641 43 49 -0.15066 43 50 0.42954 44 50 -0.12316 PT5629.300S Wed Oct 12 17:57:49 2022 -24.65379 -24.64944 -24.64736 -19.16478 -19.13713 -19.13552 -19.13505 -19.13397 -19.12733 -6.87013 -1.20806 -1.16450 -1.16256 -1.06551 -1.03288 -1.02697 -1.02126 -1.01307 -1.00684 -0.59442 -0.58230 -0.55037 -0.54893 -0.54190 -0.53874 -0.53454 -0.52916 -0.51058 -0.49965 -0.44174 -0.43578 -0.42855 -0.42536 -0.41597 -0.40708 -0.40047 -0.39835 -0.38937 -0.38168 -0.37571 -0.37094 -0.33892 -0.33572 -0.33488 -0.32975 -0.32626 -0.00562 0.02177 0.02500 0.03176 0.05809 0.06847 0.08010 0.10103 0.10711 0.11409 0.12672 0.13435 0.14275 0.14453 0.15663 0.16038 0.16604 0.16918 0.17900 0.18562 0.19022 0.19790 0.20832 0.21571 0.22024 0.23190 0.23707 0.24140 0.24680 0.25558 0.25905 0.26357 0.27040 0.27664 0.27777 0.28477 0.28640 0.29760 0.30301 0.30337 0.31019 0.31255 0.32785 0.34378 0.34868 0.35667 0.37062 0.37668 0.37886 0.40227 0.42878 0.44431 0.45787 0.47392 0.49568 0.50725 0.51014 0.51429 0.52641 0.53572 0.54801 0.57490 0.58063 0.58153 0.59746 0.61636 0.63023 0.64169 0.64928 0.65508 0.70180 0.76516 0.92679 0.94368 0.95164 0.96619 0.97480 0.99385 1.00572 1.01061 1.02306 1.03156 1.04234 1.04938 1.06972 1.08216 1.09040 1.10689 1.11113 1.12101 1.15028 1.16332 1.23445 1.24458 1.24920 1.26335 1.28019 1.30166 1.31053 1.32195 1.32519 1.33197 1.34903 1.35529 1.35653 1.37075 1.37740 1.39158 1.39664 1.40805 1.41976 1.43343 1.43689 1.45311 1.46538 1.48231 1.50103 1.51942 1.53968 1.56145 1.59110 1.60861 1.61866 1.62239 1.64487 1.65546 1.67746 1.72105 1.72860 1.75184 1.81801 1.83260 1.86095 1.97433 1.98792 2.00591 2.02036 2.02636 2.03095 2.04661 2.05049 2.10354 2.21519 2.25723 2.26741 2.31016 2.32193 2.35143 2.36523 2.38569 2.40195 2.44874 2.57415 2.59169 2.61084 2.62568 2.64627 2.69852 2.71078 2.75299 2.76312 2.81805 2.83199 2.87456 3.07540 3.09221 3.10322 3.11182 3.11622 3.13878 3.14771 3.16401 3.17518 3.18436 3.21252 3.27888 3.29277 3.29745 3.31043 3.32571 3.32775 3.45149 3.60542 3.67160 3.69209 3.71538 3.72924 3.77351 3.79111 3.79729 3.80035 3.80890 3.82132 3.84343 3.87277 3.87931 3.89704 3.91163 3.92130 3.92605 3.93597 3.95573 3.97206 4.08432 4.23811 4.25310 4.38005 4.63595 4.64858 4.98198 4.99556 4.99688 5.01406 5.04815 5.08143 5.35130 5.38320 5.39386 5.40680 5.46409 5.54407 5.63446 5.64221 5.65669 5.66834 5.67750 5.77092 6.30134 6.30577 6.32645 6.38223 6.39340 6.42976 6.46661 6.57794 6.63579 14.54731 49.86768 49.87986 49.89663 49.92123 49.93774 49.95208 66.82028 66.82992 66.84741 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 B F F F O H H H H H O H O H H H O H O H O H 0.948452 -0.408353 -0.409133 -0.432531 -0.883133 0.572110 0.570442 0.449546 0.345784 0.423277 -0.739395 0.438683 -0.650388 0.319518 0.322551 0.311873 -0.751854 0.423724 -0.748090 0.320774 -0.746464 0.322608 -0.00000 -9.5254 -3.4990 2.4368 10.4362 -63.9487 -48.4684 -67.9884 3.1289 -6.1206 -8.5814 -3.8135 11.6667 -7.8533 3.1289 -6.1206 -8.5814 -119.2587 -42.0291 7.8775 -23.4383 -10.1837 23.1745 13.2796 -1.3505 -3.3463 3.8217 -1189.8739 -695.7035 -497.8139 -2.4525 -73.3985 22.6327 -54.9854 -2.5020 -63.2481 -297.6470 -335.6168 -195.9905 16.3031 -36.1422 -1.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917482 RMSD=1.736e-09 PG=C01 [X(B1F3H12O6)] 0 1.8146124103 0.3330092141 -0.1806394368 0 2.7670067671 1.1793331129 -0.7515953626 0 1.1693818261 -0.4036404111 -1.2091596868 0 2.3869932181 -0.5417417251 0.7451279462 0 0.8103305606 1.174560756 0.544591169 0 0.1522112943 1.6826301217 -0.0623211841 0 0.2667612862 0.6755748046 1.257194037 0 -1.6808063459 1.8338933067 -0.9347181813 0 -2.9823874335 -1.9483879407 0.9927827283 0 -2.8345305814 0.021466184 -0.3330019292 0 -0.5997288385 -0.0220883879 2.308654134 0 -1.2522455068 -0.559035822 1.7976782405 0 -0.3907953564 -2.6873161063 -0.7609171197 0 0.2159280706 -1.9413868815 -0.9085726566 0 -0.0581004955 -0.659282803 2.7924686802 0 0.0991412812 -3.2971977221 -0.1947840993 0 -2.2952548349 -1.3572301687 0.6606685376 0 -1.66533541 -1.9202211767 0.1488451808 0 -0.8749017194 2.4109632167 -0.9095021611 0 -0.5591713071 2.4609710231 -1.8211630841 0 -3.0459149623 0.7981397749 -0.8971806571 0 -3.7822227199 1.2402367973 -0.4564676839 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8146,.333,-.1806;2.767,1.1793,-.7516;1.1694,-.4036,-1.2092;2.387,-.5417,.7451;.8103,1.1746,.5446;.1522,1.6826,-.0623;.2668,.6756,1.2572;-1.6808,1.8339,-.9347;-2.9824,-1.9484,.9928;-2.8345,.0215,-.333;-.5997,-.0221,2.3087;-1.2522,-.559,1.7977;-.3908,-2.6873,-.7609;.2159,-1.9414,-.9086;-.0581,-.6593,2.7925;.0991,-3.2972,-.1948;-2.2953,-1.3572,.6607;-1.6653,-1.9202,.1488;-.8749,2.411,-.9095;-.5592,2.461,-1.8212;-3.0459,.7981,-.8972;-3.7822,1.2402,-.4565; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF19 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 670.6404221151 22 22 22 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) -0.0209765620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396177 0.000000 1.420151 2.295120 0.000000 1.396372 2.312291 2.306705 0.000000 1.497582 2.347063 2.386478 2.339182 0.000000 2.144540 2.750557 2.588899 3.254851 1.029368 0.000000 2.140224 3.246573 2.839424 2.497890 1.025796 1.663852 0.000000 3.878046 4.499447 3.633930 5.001252 2.971336 2.035660 3.152650 0.000000 5.439936 6.773554 4.946917 5.556099 4.933396 4.911542 4.184741 4.440160 0.000000 4.662060 5.735250 4.120641 5.361332 3.922347 3.428317 3.546067 2.231151 2.379053 0.000000 3.485932 4.705683 3.956052 3.411035 2.555808 3.015461 1.530721 3.890098 3.334548 3.460431 0.000000 3.757007 5.067061 3.863871 3.788432 2.971499 3.233754 2.030706 3.657289 2.360413 2.716690 0.987516 0.000000 3.784562 4.992272 2.801830 3.819394 4.249841 4.458623 3.976706 4.704856 3.215249 3.673208 4.070548 3.437744 0.000000 2.873770 4.033799 1.834146 3.067125 3.489144 3.722056 3.397296 4.225047 3.720810 3.672788 3.833999 3.374940 0.972793 0.000000 3.651174 4.891025 4.193459 3.191223 3.028219 3.698461 2.060206 4.768755 3.667713 4.235629 0.966154 1.557447 4.104894 3.926397 0.000000 4.015152 5.240885 3.247622 3.702734 4.587929 4.981872 4.233115 5.481224 3.567271 4.431598 4.181144 3.646050 0.965660 1.536671 3.988358 0.000000 4.522800 5.835678 4.050839 4.753483 4.008503 3.969075 3.324465 3.620231 0.965359 1.782976 2.715376 1.737174 2.723417 3.018244 3.168053 3.198188 0.000000 4.158803 5.483036 3.489959 4.321704 3.982865 4.040867 3.420467 3.907394 1.564497 2.317184 3.066464 2.177641 1.743719 2.158178 3.340945 2.264404 0.987786 0.000000 3.476006 3.847771 3.491545 4.700662 2.546191 1.517612 3.001590 0.991528 5.202319 3.143596 4.043759 4.036348 5.123367 4.486966 4.878336 5.834611 4.322282 4.528139 0.000000 3.585302 3.721563 3.401241 4.927679 3.021122 2.050708 3.653230 1.561114 5.764782 3.652816 4.818985 4.764116 5.259024 4.562275 5.592196 6.019551 4.873616 4.929440 0.966081 0.000000 4.935028 5.827226 4.394352 5.831719 4.134130 3.421597 3.953502 1.713977 3.334578 0.982956 4.115091 3.510191 4.383678 4.259666 4.966350 5.211193 2.763332 3.223299 2.704561 3.130918 0.000000 5.676593 6.556159 5.271363 6.532879 4.700849 3.978798 4.432804 2.235420 3.592686 1.548795 4.400867 3.836579 5.198090 5.129555 5.294606 5.976770 3.194668 3.851767 3.166758 3.706838 0.965312 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8354,.0052,-.0705;2.9421,.7969,-.3831;1.1278,-.2987,-1.2637;2.2083,-1.1748,.5764;.9508,.7773,.8591;.4169,1.538,.4167;.2976,.2046,1.4047;-1.3205,2.2375,-.3809;-3.3259,-1.6424,.4191;-2.7877,.5582,-.3072;-.7233,-.5928,2.2202;-1.4302,-.8479,1.5797;-.8106,-2.3114,-1.4687;-.0818,-1.6704,-1.4028;-.3195,-1.4218,2.5085;-.4573,-3.1281,-1.0938;-2.5345,-1.1114,.2648;-1.9828,-1.6133,-.3827;-.432,2.6369,-.1957;-.0681,2.8787,-1.0573;-2.839,1.484,-.6336;-3.5122,1.9095,-.0881; 0.9425943 0.6224807 0.5206093 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= 498 RedAO= T EigKep= 5.28D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.596462144715 -783.630050234929 -0.033588090214 -783.630206951873 -0.000156716945 -783.630365801431 -0.000158849558 -783.630374943301 -0.000009141870 -783.630375735202 -0.000000791901 -783.630375771668 -0.000000036466 -783.630375780634 -0.000000008966 -783.630375780665 -0.000000000031 -783.630375780736 -0.000000000071 -783.630375781 10 7.809596021174e+02 -3.200608586661e+03 9.653879121968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2559.400S Wed Oct 12 18:03:10 2022 -24.65175 -24.64727 -24.64542 -19.16263 -19.13678 -19.13515 -19.13470 -19.13367 -19.12717 -6.85944 -1.20401 -1.16121 -1.15925 -1.06322 -1.03187 -1.02588 -1.02000 -1.01188 -1.00581 -0.59089 -0.58001 -0.54920 -0.54687 -0.54067 -0.53753 -0.53353 -0.52657 -0.50750 -0.49672 -0.44089 -0.43559 -0.42739 -0.42414 -0.41515 -0.40678 -0.40005 -0.39755 -0.38861 -0.38153 -0.37496 -0.37039 -0.33889 -0.33585 -0.33490 -0.32994 -0.32646 -0.00615 0.02109 0.02441 0.03087 0.05640 0.06656 0.07822 0.09784 0.10428 0.11210 0.12467 0.13164 0.14039 0.14228 0.15320 0.15851 0.16211 0.16769 0.17616 0.18297 0.18718 0.19491 0.20211 0.20865 0.21636 0.22163 0.22402 0.23325 0.24247 0.25113 0.25448 0.25650 0.26078 0.26590 0.26939 0.27447 0.28199 0.28761 0.29210 0.29787 0.30175 0.30490 0.32237 0.33206 0.34336 0.34998 0.35991 0.36945 0.37693 0.38049 0.41125 0.41655 0.43185 0.44045 0.44955 0.45470 0.46121 0.47213 0.48810 0.49615 0.50864 0.51328 0.51745 0.52893 0.54143 0.55230 0.56201 0.57673 0.58417 0.59367 0.60457 0.61020 0.62209 0.62477 0.64031 0.65206 0.66006 0.67163 0.68686 0.70090 0.71966 0.72979 0.74596 0.75902 0.77856 0.78671 0.79788 0.80919 0.82927 0.83635 0.85246 0.86289 0.87108 0.87423 0.89424 0.89866 0.90402 0.93267 0.93448 0.94035 0.96013 0.96537 0.97656 0.98555 0.99684 1.00365 1.01179 1.02404 1.02862 1.03420 1.04374 1.05656 1.05971 1.06972 1.08343 1.09500 1.10635 1.11556 1.12197 1.14180 1.14749 1.15275 1.17311 1.17727 1.18929 1.20002 1.21379 1.22589 1.23004 1.23608 1.24625 1.25576 1.26273 1.27990 1.28189 1.28713 1.29565 1.31692 1.32366 1.33244 1.34692 1.35497 1.35727 1.36282 1.37136 1.38440 1.39662 1.40287 1.41531 1.41643 1.42782 1.43449 1.45362 1.46607 1.50146 1.51417 1.53254 1.54051 1.54838 1.55857 1.58090 1.58970 1.59477 1.59794 1.60838 1.62941 1.64043 1.64327 1.65931 1.67141 1.68855 1.70389 1.71474 1.75481 1.75853 1.78579 1.79463 1.79887 1.83222 1.84816 1.86971 1.89142 1.93392 1.99073 2.02152 2.03893 2.05175 2.09674 2.11584 2.18191 2.21347 2.23164 2.25785 2.26392 2.28980 2.29734 2.34115 2.36869 2.38022 2.52186 2.57535 2.61348 2.62832 2.68384 2.69598 2.71998 2.76149 2.76828 2.77339 2.80541 2.80681 2.81983 2.84459 2.86324 2.88110 2.96132 2.97394 3.02642 3.07091 3.13319 3.14779 3.15629 3.18935 3.20070 3.22322 3.24956 3.28089 3.28599 3.30357 3.31629 3.31939 3.34346 3.35991 3.37628 3.40132 3.42068 3.43348 3.44076 3.45234 3.47459 3.47692 3.49183 3.51256 3.53388 3.55014 3.57878 3.58880 3.62383 3.66460 3.67965 3.74160 3.78222 3.79880 3.80870 3.84477 3.88649 4.01073 4.02126 4.02865 4.04090 4.04603 4.11861 4.13991 4.14959 4.17813 4.20282 4.21481 4.22738 4.25501 4.29220 4.30012 4.32325 4.36597 4.40603 4.43651 4.61098 4.61692 4.63105 4.63655 4.64354 4.64971 4.65773 4.66085 4.66806 4.69002 4.70060 4.71526 4.73166 4.74954 4.78020 4.79198 4.82369 4.84227 4.85028 4.85989 4.87209 4.87895 4.92662 4.93431 4.95241 4.98659 5.01798 5.03456 5.04340 5.04632 5.06777 5.08656 5.12075 5.13378 5.14321 5.16492 5.17789 5.19880 5.21931 5.23320 5.25548 5.27803 5.28561 5.28745 5.29609 5.31818 5.33714 5.35043 5.35565 5.37734 5.39822 5.41508 5.43337 5.45319 5.46300 5.47397 5.49167 5.50874 5.55298 5.55909 5.57777 5.58155 5.59122 5.61656 5.62520 5.63382 5.66325 5.69674 5.70835 5.72031 5.73118 5.75875 5.77551 5.80143 5.82146 5.86941 5.89689 5.91651 5.94441 6.08126 6.36189 6.41679 6.46854 6.48893 6.52386 6.54855 6.64160 6.64606 6.64704 6.64992 6.66760 6.71332 6.71616 6.73545 6.76499 6.80058 6.86684 6.90526 6.91935 6.93177 6.94573 6.96008 6.96758 6.98101 6.99477 7.00483 7.00690 7.02620 7.06222 7.06972 7.13607 7.13945 7.16877 7.22460 7.34787 7.35953 7.40914 7.42622 7.43736 7.64832 8.02958 8.04057 14.37647 14.38565 14.39495 14.39939 14.40242 14.41598 14.42229 14.42712 14.42907 14.43465 14.43916 14.44170 14.45441 14.45838 14.47205 14.49085 14.50057 14.57769 14.66069 14.66814 14.67468 14.68311 14.68770 14.77225 14.94282 15.03884 15.04618 15.04923 15.06518 15.07614 15.97977 19.32302 19.33379 19.34534 19.36131 19.36173 19.37970 19.38659 19.40803 19.43701 19.44802 19.46816 19.55494 19.56827 19.60443 19.62829 49.99862 50.02045 50.02487 50.03446 50.06486 50.11673 66.98115 67.06043 67.06993 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 B F F F O H H H H H O H O H H H O H O H O H 1.211931 -0.464632 -0.446007 -0.422073 -1.215004 0.704287 0.679926 0.538105 0.303053 0.488945 -0.804936 0.497765 -0.720921 0.398482 0.290838 0.291430 -0.761977 0.481027 -0.841322 0.300436 -0.813327 0.303973 -0.00000 -9.4938 -3.2743 2.4004 10.3255 -63.6423 -48.1783 -67.0814 3.1652 -5.8181 -8.2310 -4.0083 11.4557 -7.4474 3.1652 -5.8181 -8.2310 -117.6649 -40.2100 7.9295 -23.3964 -9.8938 22.4822 12.4458 -1.2136 -3.4000 3.4965 -1188.9183 -691.5841 -491.4838 -2.4895 -71.7841 22.7327 -52.2600 -1.7001 -61.2092 -296.6346 -332.6694 -194.7288 15.9479 -34.2232 -0.7903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6303758 RMSD=2.751e-09 Dipole=-3.4544289,-1.5778304,1.4422488 Quadrupole=-3.4433958,4.2390432,-0.7956474,-0.6557805,-3.142183,-9.6022751 PG=C01 [X(B1F3H12O6)] 0 1.8146124103 0.3330092141 -0.1806394368 0 2.7670067671 1.1793331129 -0.7515953626 0 1.1693818261 -0.4036404111 -1.2091596868 0 2.3869932181 -0.5417417251 0.7451279462 0 0.8103305606 1.174560756 0.544591169 0 0.1522112943 1.6826301217 -0.0623211841 0 0.2667612862 0.6755748046 1.257194037 0 -1.6808063459 1.8338933067 -0.9347181813 0 -2.9823874335 -1.9483879407 0.9927827283 0 -2.8345305814 0.021466184 -0.3330019292 0 -0.5997288385 -0.0220883879 2.308654134 0 -1.2522455068 -0.559035822 1.7976782405 0 -0.3907953564 -2.6873161063 -0.7609171197 0 0.2159280706 -1.9413868815 -0.9085726566 0 -0.0581004955 -0.659282803 2.7924686802 0 0.0991412812 -3.2971977221 -0.1947840993 0 -2.2952548349 -1.3572301687 0.6606685376 0 -1.66533541 -1.9202211767 0.1488451808 0 -0.8749017194 2.4109632167 -0.9095021611 0 -0.5591713071 2.4609710231 -1.8211630841 0 -3.0459149623 0.7981397749 -0.8971806571 0 -3.7822227199 1.2402367973 -0.4564676839