Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 8h2O-BF3/ CONF22 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5669,-1.7664,.0517;-.3481,-1.0128,-.7126;.0938,-3.0258,.2735;1.8081,-1.7583,-.5998;.7805,-1.0847,1.3825;1.0783,-.0991,1.3086;-.0038,-1.1623,2.0411;-1.154,3.3322,1.2997;-.796,2.3732,-2.2318;-1.2491,-1.1552,2.8842;-1.6226,-2.0363,2.9621;1.4251,1.334,1.0617;.5877,1.831,.9558;-1.8797,-.6233,2.3334;1.879,1.367,.2047;-1.0328,2.5414,.7698;-1.1585,2.8083,-.1863;-1.2555,3.1054,-1.7476;-2.1275,3.1812,-2.1383;-.0245,1.0415,-2.875;.9101,1.0656,-2.616;-.35,.2402,-2.452;2.478,.7221,-1.5446;3.3831,.8202,-1.8465;2.3638,-.2163,-1.3153;-2.6153,.2788,1.1271;-2.142,1.1309,1.0744;-2.3582,-.1874,.3261; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084037/Gau-28531.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084037/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF22/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF22 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 16 26 17 27 18 19 21 22 23 24 25 27 28 1.4105 1.3635 1.4019 1.5104 1.7883 1.0323 1.027 1.495 1.5039 0.9597 0.9908 1.668 0.9602 0.9919 0.9796 0.9704 1.7791 1.6763 1.0005 1.8201 1.5923 0.9586 0.9702 0.9628 1.9298 0.9592 0.9728 0.9762 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 23 24 25 25 23 27 28 28 110.8916 108.6255 109.1493 112.8434 108.8231 106.3589 117.7792 114.1219 115.0177 109.7766 111.2988 102.5706 106.8464 107.8173 106.6763 106.6897 112.7255 106.9753 117.983 108.7177 103.1883 106.8659 108.2426 106.3236 118.0225 108.8381 109.7996 103.2393 157.8976 125.0075 101.9557 106.477 164.2707 107.2067 102.775 104.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 18 12 10 16 16 5 5 18 12 10 16 16 6 7 9 13 14 17 27 6 7 9 13 14 17 27 12 10 20 16 26 18 26 12 10 20 16 26 18 26 20 8 6 2 1 1 1 20 8 6 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9498 173.5738 174.0588 165.9898 174.2147 169.4702 178.6404 175.5598 177.6298 176.3159 184.6193 181.9499 183.8575 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 22 20 20 21 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 21 21 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 21 21 23 23 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 23 23 24 25 4 4 41.8177 165.206 -75.5499 -54.8911 73.2852 -176.0347 -47.8584 62.1276 -169.6961 16.9023 49.3438 -63.55 176.492 63.5982 84.3919 -28.6141 -44.3075 -157.3135 -62.6886 44.8652 -176.8975 -69.3436 130.3972 -109.6049 2.6851 -116.8256 3.1723 115.4624 159.0433 -81.176 37.0591 156.8398 -72.0332 47.7475 -86.7524 167.4462 38.3799 -67.4215 151.3009 45.4995 -64.7938 46.2268 168.9593 -80.0201 90.744 -25.8677 163.8752 43.7251 -73.2964 154.3157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 946.1753094333 28 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 28 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00220 0.00263 0.00290 0.00306 0.00440 0.00594 0.00821 0.00916 0.01160 0.01280 0.01387 0.01708 0.01841 0.02072 0.02311 0.02531 0.03125 0.03375 0.03455 0.03765 0.03993 0.04075 0.04397 0.04689 0.04798 0.05025 0.05333 0.05527 0.06039 0.06163 0.06464 0.06846 0.07062 0.07318 0.07897 0.08117 0.08681 0.09134 0.09322 0.09502 0.09759 0.10082 0.10368 0.10984 0.11286 0.11627 0.12039 0.12947 0.13220 0.13795 0.14660 0.15848 0.17505 0.19195 0.21112 0.22906 0.28657 0.34966 0.39060 0.41334 0.42035 0.45034 0.47025 0.48328 0.50346 0.50494 0.51307 0.52209 0.53016 0.53159 0.54327 0.55112 0.55394 0.55487 0.55611 0.55807 0.63803 -1.48793475e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.70978 2.58029 2.65723 2.85825 3.38864 1.94115 1.92260 2.86758 2.93770 1.81872 1.87149 3.20117 1.81846 1.87306 1.85225 1.83940 3.41454 3.23855 1.88061 3.54549 3.13323 1.81634 1.83602 1.83227 3.66341 1.81824 1.84345 1.84339 1.83013 1.93785 1.88686 1.88881 1.98881 1.89310 1.86478 2.20494 1.98311 1.98075 1.91450 2.04537 1.75503 1.87661 1.96294 1.89066 1.88288 2.02512 1.86854 2.11749 1.89368 1.68389 1.85918 1.85780 1.86722 2.17839 1.99495 1.97196 1.81530 2.71276 2.22569 1.72416 1.87034 2.72763 1.97006 1.78305 1.82377 3.05964 2.98162 2.98248 3.02838 2.82898 2.95085 2.90432 3.15641 3.05801 3.13768 3.04502 3.27434 3.21097 3.19872 0.97469 3.13794 -1.05475 -0.91958 1.28365 -3.02352 -0.82029 1.10856 -2.97139 -0.25298 0.92117 -1.07827 3.08930 1.08986 1.41603 -0.64319 -0.80591 -2.86513 -1.26520 0.62369 2.93701 -1.45729 2.23927 -1.90241 -0.00113 -1.98605 0.15545 2.05674 2.79402 -1.34227 0.60268 2.74958 -1.14392 1.00298 -1.34962 3.08798 0.83215 -1.01344 2.75170 0.90611 -1.26961 0.76018 2.67032 -1.58307 1.73139 -0.42688 2.93935 0.85050 -0.87291 3.07416 0.00005 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00007 -0.00001 0.00003 -0.00012 0.00014 -0.00003 -0.00002 -0.00007 0.00003 -0.00003 -0.00005 0.00010 -0.00001 -0.00006 -0.00006 -0.00005 0.00046 0.00008 -0.00007 0.00021 0.00021 -0.00003 -0.00002 -0.00003 0.00009 -0.00001 -0.00001 -0.00004 -0.00003 0.00005 -0.00003 0.00008 0.00002 -0.00012 -0.00001 -0.00006 0.00002 0.00008 -0.00030 0.00009 0.00036 -0.00003 -0.00001 0.00035 0.00006 -0.00003 0.00010 -0.00002 -0.00007 0.00003 -0.00002 -0.00024 0.00014 -0.00002 -0.00021 -0.00007 -0.00009 0.00036 -0.00021 -0.00001 0.00000 -0.00036 -0.00023 0.00018 0.00011 -0.00015 0.00011 0.00016 -0.00038 -0.00009 0.00024 0.00024 0.00000 -0.00012 0.00017 0.00054 0.00035 -0.00055 -0.00008 -0.00004 0.00002 -0.00012 0.00002 -0.00032 -0.00003 -0.00036 0.00002 -0.00032 -0.00014 0.00090 0.00065 0.00076 0.00051 0.00036 0.00011 0.00052 0.00027 0.00010 0.00022 -0.00018 -0.00006 -0.00017 -0.00018 -0.00024 0.00008 0.00008 0.00001 0.00051 0.00042 0.00035 0.00026 0.00030 0.00021 -0.00014 -0.00041 -0.00015 -0.00042 -0.00019 -0.00046 0.00038 0.00011 0.00042 0.00015 -0.00051 -0.00024 0.00044 0.00058 0.00002 0.00027 0.00011 0.00002 -0.00001 0.00002 0.00020 0.00002 0.00000 0.00008 -0.00005 0.00002 0.00002 0.00008 0.00001 0.00003 0.00003 0.00003 -0.00012 -0.00001 0.00003 -0.00016 0.00004 0.00002 0.00002 0.00002 -0.00031 0.00002 -0.00000 0.00003 0.00002 -0.00005 0.00006 -0.00007 0.00000 0.00008 -0.00003 0.00014 -0.00002 0.00009 0.00009 0.00005 -0.00002 0.00007 -0.00005 -0.00015 -0.00006 -0.00003 -0.00001 -0.00007 0.00005 0.00009 -0.00002 0.00015 -0.00007 -0.00008 -0.00013 0.00007 0.00000 0.00030 -0.00024 -0.00008 0.00002 -0.00010 -0.00020 -0.00001 -0.00006 0.00009 -0.00007 -0.00011 0.00008 0.00001 -0.00017 0.00002 -0.00007 -0.00002 -0.00009 -0.00015 -0.00028 0.00015 0.00005 -0.00018 -0.00020 -0.00012 -0.00023 -0.00005 -0.00018 0.00000 -0.00021 -0.00003 0.00029 -0.00018 -0.00025 -0.00010 -0.00017 0.00001 0.00018 -0.00017 0.00001 0.00001 -0.00010 -0.00005 -0.00016 -0.00000 0.00002 0.00006 -0.00020 -0.00018 -0.00014 0.00004 0.00002 0.00009 0.00008 0.00002 -0.00000 0.00004 0.00011 0.00005 0.00012 0.00013 0.00020 -0.00000 -0.00006 0.00007 0.00001 -0.00012 -0.00014 -0.00004 0.00015 -0.00006 0.00025 0.00004 0.00001 0.00002 -0.00011 0.00035 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00018 0.00000 -0.00002 -0.00003 -0.00002 0.00033 0.00007 -0.00004 0.00005 0.00025 -0.00001 -0.00000 -0.00000 -0.00022 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00004 -0.00004 0.00008 0.00000 0.00017 -0.00022 0.00015 0.00034 0.00004 -0.00006 0.00020 -0.00000 -0.00006 0.00009 -0.00010 -0.00002 0.00012 -0.00004 -0.00009 0.00007 -0.00010 -0.00034 0.00000 -0.00009 0.00067 -0.00045 -0.00009 0.00002 -0.00046 -0.00043 0.00017 0.00005 -0.00006 0.00004 0.00005 -0.00029 -0.00008 0.00007 0.00026 -0.00006 -0.00014 0.00008 0.00040 0.00007 -0.00040 -0.00002 -0.00022 -0.00018 -0.00023 -0.00022 -0.00037 -0.00021 -0.00036 -0.00020 -0.00035 0.00016 0.00072 0.00040 0.00066 0.00034 0.00038 0.00030 0.00036 0.00028 0.00011 0.00012 -0.00023 -0.00022 -0.00018 -0.00015 -0.00018 -0.00012 -0.00010 -0.00013 0.00055 0.00045 0.00044 0.00034 0.00031 0.00021 -0.00011 -0.00030 -0.00010 -0.00030 -0.00006 -0.00026 0.00037 0.00005 0.00049 0.00017 -0.00063 -0.00037 0.00041 0.00074 -0.00004 0.00052 2.70982 2.58030 2.65725 2.85815 3.38898 1.94114 1.92258 2.86759 2.93768 1.81871 1.87147 3.20135 1.81846 1.87304 1.85222 1.83938 3.41487 3.23862 1.88057 3.54554 3.13348 1.81633 1.83602 1.83227 3.66319 1.81825 1.84344 1.84338 1.83012 1.93785 1.88689 1.88882 1.98883 1.89307 1.86475 2.20502 1.98311 1.98092 1.91429 2.04551 1.75537 1.87665 1.96288 1.89086 1.88288 2.02505 1.86863 2.11739 1.89366 1.68401 1.85914 1.85772 1.86729 2.17829 1.99462 1.97196 1.81522 2.71343 2.22524 1.72407 1.87037 2.72717 1.96963 1.78322 1.82382 3.05958 2.98167 2.98253 3.02809 2.82890 2.95092 2.90458 3.15635 3.05787 3.13776 3.04542 3.27441 3.21058 3.19870 0.97447 3.13777 -1.05498 -0.91979 1.28328 -3.02373 -0.82065 1.10837 -2.97174 -0.25283 0.92189 -1.07787 3.08996 1.09020 1.41640 -0.64290 -0.80556 -2.86486 -1.26510 0.62381 2.93677 -1.45751 2.23909 -1.90257 -0.00131 -1.98617 0.15535 2.05661 2.79457 -1.34183 0.60312 2.74992 -1.14360 1.00319 -1.34973 3.08767 0.83205 -1.01374 2.75163 0.90585 -1.26924 0.76023 2.67081 -1.58290 1.73076 -0.42725 2.93976 0.85124 -0.87294 3.07468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001489 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.008699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 16 26 17 27 18 19 21 22 23 24 25 27 28 1.434 1.3654 1.4061 1.5125 1.7932 1.0272 1.0174 1.5175 1.5546 0.9624 0.9904 1.694 0.9623 0.9912 0.9802 0.9734 1.8069 1.7138 0.9952 1.8762 1.658 0.9612 0.9716 0.9696 1.9386 0.9622 0.9755 0.9755 0.9685 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 23 24 25 25 23 27 28 28 111.0305 108.1091 108.2206 113.9502 108.4669 106.8443 126.3335 113.6238 113.4887 109.693 117.191 100.5558 107.5218 112.468 108.3268 107.8812 116.0305 107.0593 121.323 108.5001 96.4796 106.5234 106.4444 106.9839 124.8126 114.3025 112.9848 104.0092 155.4298 127.5225 98.787 107.1626 156.2817 112.876 102.1611 104.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 18 12 10 16 16 5 5 18 12 10 16 6 7 9 13 14 17 27 6 7 9 13 14 17 12 10 20 16 26 18 26 12 10 20 16 26 18 20 8 6 2 1 1 1 20 8 6 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8343 170.8836 173.5134 162.0889 169.0713 166.4053 180.8491 175.2112 179.7759 174.4671 187.606 183.9752 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 22 20 20 21 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 21 21 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 21 21 23 23 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 23 23 24 25 4 55.8457 179.791 -60.4324 -52.6878 73.548 -173.2352 -46.9994 63.5161 -170.2481 -14.4948 52.7791 -61.7804 177.004 62.4446 81.1324 -36.8522 -46.1754 -164.1601 -72.4908 35.7347 168.2782 -83.4964 128.3006 -109.0003 -0.0646 -113.7923 8.9068 117.8425 160.0855 -76.9065 34.531 157.539 -65.5416 57.4664 -77.3277 176.928 47.6785 -58.0659 157.6606 51.9163 -72.7434 43.5554 152.9982 -90.703 99.2012 -24.4582 168.4122 48.7303 -50.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295130964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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0.000000 1.406144 2.299335 2.323890 0.000000 1.512523 2.387525 2.336769 2.344686 0.000000 2.141988 2.610700 3.246187 2.646456 1.027215 0.000000 2.132951 2.757857 2.534687 3.250386 1.017396 1.671708 0.000000 5.674053 4.952329 6.726397 6.291867 4.999337 4.223854 4.920747 0.000000 4.892480 3.741845 6.028705 5.010543 5.221514 4.633307 5.630892 3.710980 0.000000 3.431128 3.676633 3.483550 4.706072 2.561960 3.005149 1.554562 4.957778 6.293331 0.000000 3.778972 4.093619 3.469103 5.101551 3.152958 3.784476 2.170210 5.836083 6.997290 0.962285 0.000000 3.388459 3.430478 4.641965 3.547470 2.542558 1.517460 3.063212 3.338612 3.986712 4.103831 4.997180 0.000000 3.784071 3.465750 5.012207 4.136885 3.049899 2.097681 3.361891 2.391122 3.412086 4.110362 5.032560 0.980170 0.000000 3.487755 3.329697 3.683555 4.806799 2.851315 3.123881 1.990893 4.343911 5.617856 0.991181 1.575675 4.022018 3.812871 0.000000 3.472287 3.484626 4.810188 3.270218 2.974142 2.044263 3.697513 3.867298 3.684633 4.890560 5.735481 0.973370 1.579261 4.784214 0.000000 4.798924 4.011117 5.871625 5.419960 4.270904 3.534708 4.267892 0.962424 3.009022 4.464408 5.329592 2.780083 1.806898 3.818409 3.256209 0.000000 5.048497 4.068243 6.161781 5.541829 4.787420 4.065821 4.904084 1.574354 2.158597 5.207294 6.024744 3.253169 2.323016 4.497587 3.464876 0.995177 0.000000 5.558388 4.398263 6.683971 5.803583 5.694557 5.036288 5.985607 3.149994 0.990350 6.465497 7.206688 4.244311 3.496120 5.726994 4.089281 2.640515 1.658035 0.000000 6.151674 4.876750 7.177617 6.458363 6.406470 5.830327 6.634429 3.755228 1.568671 6.994881 7.669925 5.148305 4.379469 6.180308 5.014597 3.317291 2.343613 0.961164 0.000000 3.839707 2.851191 4.955242 3.663004 4.530756 4.129685 5.144316 4.826660 1.693987 6.109260 6.721497 3.848783 3.661378 5.598436 3.334557 3.964079 3.400189 2.676427 3.156247 0.000000 3.771011 3.111813 4.990845 3.301893 4.347960 3.862637 5.100563 5.004306 2.273383 6.240984 6.900172 3.465086 3.480829 5.858021 2.762408 4.181052 3.730279 3.185312 3.825872 0.971581 0.000000 3.000442 1.918201 4.041192 3.034018 3.833417 3.605506 4.396466 4.845160 2.256645 5.345959 5.888956 3.671296 3.544023 4.858357 3.316395 3.909620 3.523182 3.153369 3.605984 0.969596 1.529765 0.000000 3.600386 3.679769 4.875737 2.714811 3.800531 3.242531 4.741598 5.480623 3.899821 6.137994 6.837895 2.826606 3.356320 6.045874 1.916403 4.759079 4.651686 4.629255 5.444779 2.850968 1.938593 2.995217 0.000000 4.393421 4.593258 5.602636 3.332470 4.565575 4.022305 5.536923 6.232642 4.634070 6.975815 7.670284 3.540466 4.131289 6.943344 2.606664 5.577474 5.453063 5.345382 6.155925 3.600780 2.637437 3.851322 0.962173 0.000000 2.860182 3.197926 4.048070 1.793189 3.250918 2.936451 4.240233 5.870603 4.339654 5.711226 6.318712 3.007420 3.636139 5.703616 2.288500 5.078510 5.058195 5.128942 5.896658 3.067081 2.299467 2.920397 0.975512 1.559276 0.000000 3.709344 2.874611 4.196029 4.904387 3.510090 3.489007 3.046891 3.484132 4.255125 2.668890 3.190428 3.954609 3.427055 1.713765 4.548378 2.832706 3.242235 4.284126 4.600839 4.521197 4.995594 3.883582 5.692875 6.645715 5.517387 0.000000 4.032009 3.167868 4.767870 5.058454 3.666772 3.364027 3.342779 2.514712 3.718080 3.146513 3.846545 3.447592 2.747747 2.277780 4.053450 1.876192 2.360621 3.605475 4.013330 4.253393 4.674938 3.791856 5.365763 6.297644 5.352351 0.975478 0.000000 2.991516 1.976666 3.525697 4.143314 3.141594 3.204058 2.895377 3.908824 3.818728 2.942781 3.408015 3.788478 3.383000 2.138734 4.216309 3.089737 3.308947 4.060372 4.390512 3.790977 4.291763 3.054123 5.079819 6.040463 4.832581 0.968461 1.536997 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-.8112,-.4208;-.5953,-.2849,-1.2027;-2.8701,-.6478,-1.0625;-1.3761,-2.1482,-.1048;-1.727,-.0527,.8867;-.829,-.0305,1.385;-2.0905,.8929,.793;2.4916,2.5799,1.4029;3.1394,-.1708,-1.0024;-2.3898,2.3998,.5552;-3.189,2.6173,.0653;.5469,-.0617,2.0243;1.1478,.6181,1.6534;-1.6155,2.6517,-.0099;.943,-.9347,1.8557;2.0437,1.9521,.8272;2.7378,1.5491,.2387;3.6859,.6159,-.7509;4.1154,.9273,-1.5524;2.0211,-1.4162,-1.2628;1.8988,-2.0091,-.5029;1.1279,-1.0897,-1.4519;1.0068,-2.6858,1.0797;1.1801,-3.5116,1.5421;.0984,-2.738,.7279;-.1422,2.5351,-.8775;.6385,2.4879,-.2945;-.2056,1.6519,-1.2696; 0.6282254 0.4865480 0.3661363 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= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 367 370 370 MxSgAt= 28 MxSgA2= 28. 1 1.49154748e+00 5.16028052e-01 3.91466172e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001614774 -0.001255364 0.003117113 -0.006713541 0.007424896 -0.003827252 -0.002802673 -0.005647359 0.003203110 0.005922164 0.002458027 -0.004095587 0.000604183 0.001729237 0.002981623 -0.001378742 -0.003762863 -0.000261317 0.002685106 -0.000278596 -0.003076370 -0.000480997 0.002852309 0.001666317 0.000264055 -0.001022523 -0.001672961 0.000461041 0.000592441 0.001626063 -0.001535305 -0.002556086 0.001449401 0.000957722 0.000354648 0.001358284 -0.001091372 0.001414813 -0.000310012 -0.001359736 -0.000317818 0.000143756 0.001535249 0.000909747 -0.002879267 0.000442103 -0.002672691 0.001494335 -0.000057952 0.001088925 0.000132344 0.000824275 0.001086802 0.000805609 -0.002851222 0.001164293 -0.002061213 -0.000671969 0.002801470 -0.001416292 0.003880581 -0.000405824 0.000778268 -0.001215143 -0.004952548 0.002724592 -0.003404922 0.003153823 0.001220339 0.003128656 0.000590421 -0.001235372 0.000132807 -0.004824355 0.000776934 -0.001465740 -0.000196986 0.002486476 0.000894576 0.002322652 -0.001008950 0.001682021 -0.002051491 -0.004119968 0.007424896 0.002477074 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.515099240904 -936.515100157975 -0.000000917071 -936.515100156282 0.000000001693 -936.515100170740 -0.000000014459 -936.515100171045 -0.000000000305 -936.515100171076 -0.000000000030 -936.515100171 6 9.336484653605e+02 -4.119266054374e+03 1.299917292041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT18165.700S Fri May 5 10:27:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.882509 -0.427487 -0.304595 -0.375564 -0.873540 0.514240 0.547157 0.295279 0.426529 -0.690440 0.282716 -0.677242 0.385029 0.397429 0.343478 -0.794134 0.470934 -0.707559 0.277743 -0.576258 0.330448 0.279754 -0.659416 0.308406 0.291017 -0.529230 0.342110 0.240687 -0.00000 -24.66246 -24.66083 -24.64497 -19.17666 -19.16878 -19.15682 -19.14833 -19.14500 -19.14033 -19.13423 -19.13214 -6.87745 -1.21494 -1.17353 -1.16809 -1.07844 -1.05857 -1.04972 -1.03994 -1.03329 -1.02774 -1.01865 -1.01678 -0.60473 -0.59934 -0.58550 -0.57444 -0.56376 -0.56158 -0.55356 -0.55311 -0.54483 -0.53145 -0.51854 -0.50530 -0.46022 -0.45502 -0.44874 -0.43533 -0.42912 -0.42085 -0.41571 -0.41147 -0.40813 -0.39481 -0.39380 -0.38410 -0.38158 -0.37674 -0.36163 -0.35426 -0.34740 -0.34376 -0.33999 -0.33003 -0.32875 -0.02053 0.00147 0.01144 0.02998 0.04561 0.04996 0.06439 0.07068 0.08253 0.09416 0.09976 0.10453 0.11608 0.12168 0.12981 0.13374 0.13997 0.14779 0.15251 0.15689 0.16333 0.16554 0.17392 0.18233 0.18670 0.19322 0.20191 0.20252 0.20944 0.21092 0.21645 0.22161 0.23083 0.23557 0.23779 0.24126 0.25174 0.25770 0.26297 0.26653 0.26786 0.27120 0.27943 0.28466 0.28619 0.28885 0.29444 0.30516 0.30875 0.31438 0.31879 0.31987 0.34068 0.35017 0.36387 0.37245 0.38108 0.39561 0.41202 0.42180 0.43028 0.44238 0.45520 0.45749 0.46273 0.49085 0.49697 0.49928 0.51214 0.52278 0.53201 0.54064 0.54428 0.55033 0.55836 0.56063 0.57254 0.57901 0.59265 0.60165 0.60459 0.61421 0.64119 0.65375 0.65659 0.67623 0.69783 0.77477 0.90770 0.92401 0.93523 0.95420 0.95907 0.96193 0.97255 0.98337 0.98948 1.00462 1.01334 1.01721 1.02179 1.03427 1.04288 1.05434 1.05829 1.06984 1.07752 1.08098 1.09005 1.09574 1.10338 1.12080 1.16009 1.16815 1.20987 1.22667 1.25529 1.26193 1.26988 1.27597 1.29252 1.30069 1.31566 1.32272 1.32780 1.33403 1.34635 1.35089 1.35912 1.37860 1.38661 1.39484 1.40154 1.40444 1.40980 1.42954 1.43352 1.44554 1.44876 1.46360 1.48687 1.49990 1.50767 1.50855 1.53611 1.54534 1.55250 1.56724 1.57366 1.58817 1.59847 1.60787 1.62827 1.67147 1.67479 1.68517 1.70386 1.72510 1.74433 1.75838 1.77509 1.80433 1.81358 1.83233 1.86680 1.97995 1.99021 2.00245 2.00617 2.01317 2.01796 2.07019 2.08910 2.14982 2.16213 2.19941 2.22070 2.23990 2.27014 2.27523 2.28640 2.29986 2.31222 2.35271 2.36573 2.37175 2.39149 2.42289 2.46604 2.47666 2.53863 2.58163 2.59264 2.62096 2.63798 2.67873 2.69465 2.70718 2.71678 2.73756 2.78596 2.82494 2.84460 2.88174 3.04564 3.06587 3.08933 3.09511 3.10728 3.11338 3.12037 3.12309 3.13281 3.15545 3.15704 3.16918 3.18678 3.20657 3.23407 3.26794 3.28418 3.29050 3.29514 3.30836 3.31075 3.35155 3.35892 3.43199 3.63945 3.66080 3.67315 3.68633 3.70253 3.72015 3.73913 3.77772 3.79555 3.79808 3.80630 3.81574 3.82837 3.83390 3.86583 3.87523 3.88449 3.89050 3.89548 3.90458 3.91561 3.92177 3.93437 3.95000 3.97786 4.07260 4.24044 4.25634 4.38414 4.63655 4.65866 4.96021 4.97166 4.97684 4.98478 5.00674 5.01328 5.05737 5.07900 5.31403 5.34909 5.36100 5.38744 5.40641 5.44468 5.46788 5.52637 5.61987 5.62912 5.63582 5.64929 5.66559 5.67054 5.70595 5.76872 6.32077 6.32946 6.37735 6.40225 6.44155 6.45984 6.53476 6.63612 6.66534 14.55483 49.85227 49.86384 49.87933 49.89623 49.90901 49.91682 49.92694 49.95774 66.82685 66.83789 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.913936 -0.452394 -0.287745 -0.376724 -0.846673 0.508294 0.528937 0.298890 0.410498 -0.665829 0.280958 -0.672297 0.380957 0.373735 0.346274 -0.776372 0.444360 -0.696641 0.280862 -0.591144 0.329324 0.281697 -0.665158 0.318278 0.286996 -0.552905 0.350693 0.249193 -0.00000 1.36366287e+00 2.85223201e-01 6.80270439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4661 0.7250 1.7291 3.9407 -71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072 -0.7268 7.1202 -6.3934 -1.9094 0.1539 -6.5072 8.9098 -44.9545 -11.8186 22.9461 53.7427 -7.2488 21.4554 -4.1999 35.9831 1.9133 -1695.9630 -1133.8565 -591.0043 -3.8503 -71.8092 -24.0024 -57.7352 1.7834 -19.5877 -406.2408 -346.9515 -285.4525 -49.3924 81.4153 36.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5151002 6.818E-9 1.54E-5 5.3465173,-2.3680731,-2.9784442,-0.5595374,-4.6671084,-2.6946899 C01 [X(B1F3H16O8)] 0.116324 1.545795 -0.0261386 0.000051566 -0.000030976 0.000021986 -0.000042790 0.000027794 -0.000015387 -0.000008818 -0.000008667 -0.000005267 0.000003302 0.000002128 0.000013186 -0.000020709 -0.000008447 -0.000007236 0.000004164 0.000000572 -0.000002770 0.000008509 0.000015473 0.000008787 -0.000002686 0.000004307 0.000010009 0.000008612 0.000013393 -0.000016210 0.000012811 -0.000023332 -0.000010184 -0.000009570 -0.000002646 0.000016017 0.000003129 0.000003993 0.000025807 -0.000014738 0.000009452 0.000002827 -0.000001541 0.000026707 -0.000004400 0.000000745 -0.000003980 -0.000016684 0.000018650 -0.000010043 -0.000009122 -0.000012775 0.000003073 0.000001720 0.000002877 -0.000003342 0.000015729 -0.000002882 0.000000200 -0.000012302 -0.000013159 0.000004688 -0.000039126 0.000005795 -0.000012974 0.000048024 0.000003048 -0.000019395 0.000002829 -0.000000162 0.000008212 0.000010252 0.000006413 0.000006508 -0.000016777 0.000002109 -0.000000267 -0.000013103 -0.000022083 -0.000014331 -0.000002267 0.000015945 0.000011840 0.000006315 0.000004241 0.000000059 -0.000012657 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4605,-1.7921,-.0166;-.5496,-1.021,-.6808;.0223,-3.0605,.2352;1.6327,-1.7365,-.7913;.7751,-1.123,1.3029;1.0078,-.1265,1.214;.0465,-1.2438,2.0027;-1.2184,3.4616,1.3154;-.8453,2.3793,-2.2146;-1.1994,-1.2251,2.9322;-1.613,-2.071,3.1303;1.3298,1.3343,.9589;.5243,1.8858,.8714;-1.8338,-.7058,2.3751;1.827,1.3969,.1244;-1.096,2.6789,.769;-1.254,2.9537,-.1743;-1.3103,3.1589,-1.8187;-2.1143,3.2944,-2.3276;.006,.9771,-2.6374;.9624,1.025,-2.4728;-.2792,.1961,-2.1385;2.5998,.7032,-1.4862;3.503,.8341,-1.791;2.488,-.2514,-1.3191;-2.4615,.2158,1.0738;-2.1102,1.1255,1.0492;-2.0633,-.2187,.3053; Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 8h2O-BF3/ CONF22 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4606,-1.7921,-.0166;-.5496,-1.021,-.6808;.0223,-3.0605,.2352;1.6327,-1.7365,-.7913;.7751,-1.123,1.3029;1.0078,-.1265,1.214;.0465,-1.2438,2.0027;-1.2184,3.4616,1.3154;-.8453,2.3793,-2.2146;-1.1994,-1.2251,2.9322;-1.613,-2.071,3.1303;1.3298,1.3343,.9589;.5243,1.8858,.8714;-1.8338,-.7058,2.3751;1.827,1.3969,.1244;-1.096,2.6789,.769;-1.254,2.9537,-.1743;-1.3103,3.1589,-1.8187;-2.1143,3.2944,-2.3276;.006,.9771,-2.6374;.9624,1.025,-2.4728;-.2792,.1961,-2.1385;2.5998,.7032,-1.4862;3.503,.8341,-1.791;2.488,-.2514,-1.3191;-2.4615,.2158,1.0738;-2.1102,1.1255,1.0492;-2.0633,-.2187,.3053; Optimization 8h2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 13 15 16 26 17 27 18 19 21 22 23 24 25 27 28 1.434 1.3654 1.4061 1.5125 1.7932 1.0272 1.0174 1.5175 1.5546 0.9624 0.9904 1.694 0.9623 0.9912 0.9802 0.9734 1.8069 1.7138 0.9952 1.8762 1.658 0.9612 0.9716 0.9696 1.9386 0.9622 0.9755 0.9755 0.9685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 17 9 9 21 20 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 13 17 27 17 27 27 17 19 19 21 22 22 23 24 25 25 23 27 28 28 111.0305 108.1091 108.2206 113.9502 108.4669 106.8443 126.3335 113.6238 113.4887 109.693 117.191 100.5558 107.5218 112.468 108.3268 107.8812 116.0305 107.0593 121.323 108.5001 96.4796 106.5234 106.4444 106.9839 124.8126 114.3025 112.9848 104.0092 155.4298 127.5225 98.787 107.1626 156.2817 112.876 102.1611 104.4941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 18 12 10 16 16 5 5 18 12 10 16 16 6 7 9 13 14 17 27 6 7 9 13 14 17 27 12 10 20 16 26 18 26 12 10 20 16 26 18 26 20 8 6 2 1 1 1 20 8 6 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8343 170.8836 173.5134 162.0889 169.0713 166.4053 180.8491 175.2112 179.7759 174.4671 187.606 183.9752 183.2734 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 13 13 27 27 8 8 13 13 17 17 17 17 19 19 9 22 20 20 21 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 21 21 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 21 21 23 23 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 8 17 27 8 17 27 9 19 9 19 9 19 14 28 14 28 14 28 21 22 21 22 23 23 24 25 4 4 55.8457 179.791 -60.4324 -52.6878 73.548 -173.2352 -46.9994 63.5161 -170.2481 -14.4948 52.7791 -61.7804 177.004 62.4446 81.1324 -36.8522 -46.1754 -164.1601 -72.4908 35.7347 168.2782 -83.4964 128.3006 -109.0003 -0.0646 -113.7923 8.9068 117.8425 160.0855 -76.9065 34.531 157.539 -65.5416 57.4664 -77.3277 176.928 47.6785 -58.0659 157.6606 51.9163 -72.7434 43.5554 152.9982 -90.703 99.2012 -24.4582 168.4122 48.7303 -50.0138 176.1366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00070 0.00101 0.00156 0.00214 0.00243 0.00330 0.00394 0.00439 0.00450 0.00501 0.00647 0.00737 0.00771 0.00875 0.00894 0.00923 0.00964 0.01090 0.01110 0.01259 0.01340 0.01429 0.01465 0.01624 0.01637 0.01743 0.01844 0.01955 0.01958 0.02232 0.02432 0.02490 0.02706 0.02823 0.02974 0.03338 0.03387 0.03806 0.04139 0.04574 0.04786 0.05322 0.05930 0.06624 0.06730 0.07516 0.07943 0.08241 0.08576 0.09120 0.09599 0.10017 0.12254 0.13131 0.17361 0.19913 0.22195 0.27432 0.30784 0.34373 0.37343 0.37797 0.41444 0.42718 0.43394 0.44821 0.47184 0.48113 0.48818 0.49457 0.50396 0.50605 0.51235 0.53875 0.53932 0.54103 0.54303 Angle between quadratic step and forces= 61.09 degrees. 1 2 3 0.00204006 0.00000635 0.00000000 0.00000523 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.70978 2.58029 2.65723 2.85825 3.38864 1.94115 1.92260 2.86758 2.93770 1.81872 1.87149 3.20117 1.81846 1.87306 1.85225 1.83940 3.41454 3.23855 1.88061 3.54549 3.13323 1.81634 1.83602 1.83227 3.66341 1.81824 1.84345 1.84339 1.83013 1.93785 1.88686 1.88881 1.98881 1.89310 1.86478 2.20494 1.98311 1.98075 1.91450 2.04537 1.75503 1.87661 1.96294 1.89066 1.88288 2.02512 1.86854 2.11749 1.89368 1.68389 1.85918 1.85780 1.86722 2.17839 1.99495 1.97196 1.81530 2.71276 2.22569 1.72416 1.87034 2.72763 1.97006 1.78305 1.82377 3.05964 2.98162 2.98248 3.02838 2.82898 2.95085 2.90432 3.15641 3.05801 3.13768 3.04502 3.27434 3.21097 3.19872 0.97469 3.13794 -1.05475 -0.91958 1.28365 -3.02352 -0.82029 1.10856 -2.97139 -0.25298 0.92117 -1.07827 3.08930 1.08986 1.41603 -0.64319 -0.80591 -2.86513 -1.26520 0.62369 2.93701 -1.45729 2.23927 -1.90241 -0.00113 -1.98605 0.15545 2.05674 2.79402 -1.34227 0.60268 2.74958 -1.14392 1.00298 -1.34962 3.08798 0.83215 -1.01344 2.75170 0.90611 -1.26961 0.76018 2.67032 -1.58307 1.73139 -0.42688 2.93935 0.85050 -0.87291 3.07416 0.00005 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00006 -0.00000 -0.00001 0.00078 -0.00006 -0.00009 0.00042 0.00007 0.00002 0.00003 0.00032 -0.00001 0.00008 0.00004 0.00000 -0.00055 -0.00043 -0.00003 -0.00040 0.00029 0.00001 0.00014 0.00000 -0.00360 0.00002 -0.00002 0.00004 0.00004 -0.00007 0.00009 -0.00007 0.00004 0.00019 -0.00017 0.00129 0.00004 0.00053 -0.00010 0.00189 0.00021 0.00024 -0.00010 0.00012 -0.00025 0.00018 0.00010 -0.00045 0.00067 -0.00005 -0.00039 0.00068 0.00001 0.00097 -0.00242 0.00044 -0.00033 0.00504 -0.00291 -0.00058 0.00021 -0.00163 -0.00102 -0.00004 0.00002 0.00022 -0.00070 -0.00024 -0.00026 0.00004 -0.00049 0.00069 -0.00040 0.00035 0.00034 0.00079 -0.00022 0.00014 -0.00025 -0.00094 -0.00094 -0.00081 -0.00180 -0.00145 -0.00177 -0.00143 -0.00182 -0.00147 0.00209 0.00182 0.00055 0.00201 0.00075 0.00086 0.00111 0.00029 0.00054 -0.00062 -0.00087 -0.00303 -0.00328 -0.00045 0.00026 -0.00007 -0.00068 0.00003 -0.00030 0.00242 0.00393 0.00167 0.00319 0.00173 0.00324 0.00012 0.00018 0.00011 0.00017 0.00082 0.00088 0.00266 0.00085 0.00075 -0.00105 0.00059 0.00173 -0.00338 -0.00132 -0.00047 0.00315 0.00024 -0.00006 -0.00000 -0.00001 0.00078 -0.00006 -0.00009 0.00042 0.00007 0.00002 0.00003 0.00032 -0.00001 0.00008 0.00004 0.00000 -0.00055 -0.00043 -0.00003 -0.00040 0.00029 0.00001 0.00014 0.00000 -0.00360 0.00002 -0.00002 0.00004 0.00004 -0.00007 0.00008 -0.00007 0.00004 0.00019 -0.00017 0.00129 0.00004 0.00053 -0.00010 0.00189 0.00021 0.00024 -0.00010 0.00012 -0.00026 0.00018 0.00010 -0.00045 0.00067 -0.00005 -0.00039 0.00068 0.00000 0.00096 -0.00242 0.00044 -0.00034 0.00504 -0.00291 -0.00058 0.00020 -0.00163 -0.00102 -0.00004 0.00002 0.00022 -0.00070 -0.00024 -0.00026 0.00004 -0.00049 0.00069 -0.00040 0.00035 0.00034 0.00079 -0.00022 0.00014 -0.00025 -0.00094 -0.00094 -0.00081 -0.00180 -0.00145 -0.00177 -0.00143 -0.00182 -0.00147 0.00209 0.00182 0.00055 0.00201 0.00075 0.00086 0.00111 0.00028 0.00054 -0.00062 -0.00087 -0.00303 -0.00328 -0.00045 0.00026 -0.00007 -0.00068 0.00003 -0.00030 0.00242 0.00393 0.00167 0.00319 0.00173 0.00324 0.00012 0.00018 0.00011 0.00017 0.00082 0.00088 0.00266 0.00085 0.00075 -0.00105 0.00059 0.00173 -0.00338 -0.00132 -0.00047 0.00315 2.71002 2.58024 2.65722 2.85825 3.38941 1.94109 1.92251 2.86800 2.93776 1.81874 1.87152 3.20149 1.81844 1.87314 1.85230 1.83941 3.41399 3.23812 1.88059 3.54508 3.13352 1.81634 1.83616 1.83227 3.65981 1.81826 1.84343 1.84343 1.83016 1.93777 1.88694 1.88874 1.98884 1.89329 1.86461 2.20622 1.98315 1.98128 1.91440 2.04726 1.75524 1.87685 1.96283 1.89078 1.88263 2.02530 1.86864 2.11703 1.89436 1.68384 1.85880 1.85848 1.86722 2.17936 1.99254 1.97239 1.81497 2.71780 2.22278 1.72358 1.87054 2.72600 1.96904 1.78301 1.82379 3.05986 2.98092 2.98224 3.02812 2.82902 2.95036 2.90501 3.15601 3.05836 3.13802 3.04581 3.27412 3.21112 3.19847 0.97375 3.13700 -1.05556 -0.92137 1.28221 -3.02530 -0.82172 1.10674 -2.97286 -0.25089 0.92299 -1.07772 3.09131 1.09061 1.41688 -0.64209 -0.80563 -2.86460 -1.26582 0.62282 2.93398 -1.46056 2.23882 -1.90216 -0.00120 -1.98673 0.15548 2.05644 2.79644 -1.33834 0.60435 2.75276 -1.14219 1.00622 -1.34951 3.08815 0.83225 -1.01327 2.75252 0.90699 -1.26696 0.76104 2.67107 -1.58412 1.73198 -0.42514 2.93597 0.84918 -0.87337 3.07731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.008173 0.002043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.881859e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2151900639 28 28 28 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) -0.0299932623 0.000000 1.433956 0.000000 1.365432 2.307797 0.000000 1.406144 2.299335 2.323890 0.000000 1.512523 2.387525 2.336769 2.344686 0.000000 2.141988 2.610700 3.246187 2.646456 1.027215 0.000000 2.132951 2.757857 2.534687 3.250386 1.017396 1.671708 0.000000 5.674053 4.952329 6.726397 6.291867 4.999337 4.223854 4.920747 0.000000 4.892480 3.741845 6.028705 5.010543 5.221514 4.633307 5.630892 3.710980 0.000000 3.431128 3.676633 3.483550 4.706072 2.561960 3.005149 1.554562 4.957778 6.293331 0.000000 3.778972 4.093619 3.469103 5.101551 3.152958 3.784476 2.170210 5.836083 6.997290 0.962285 0.000000 3.388459 3.430478 4.641965 3.547470 2.542558 1.517460 3.063212 3.338612 3.986712 4.103831 4.997180 0.000000 3.784071 3.465750 5.012207 4.136885 3.049899 2.097681 3.361891 2.391122 3.412086 4.110362 5.032560 0.980170 0.000000 3.487755 3.329697 3.683555 4.806799 2.851315 3.123881 1.990893 4.343911 5.617856 0.991181 1.575675 4.022018 3.812871 0.000000 3.472287 3.484626 4.810188 3.270218 2.974142 2.044263 3.697513 3.867298 3.684633 4.890560 5.735481 0.973370 1.579261 4.784214 0.000000 4.798924 4.011117 5.871625 5.419960 4.270904 3.534708 4.267892 0.962424 3.009022 4.464408 5.329592 2.780083 1.806898 3.818409 3.256209 0.000000 5.048497 4.068243 6.161781 5.541829 4.787420 4.065821 4.904084 1.574354 2.158597 5.207294 6.024744 3.253169 2.323016 4.497587 3.464876 0.995177 0.000000 5.558388 4.398263 6.683971 5.803583 5.694557 5.036288 5.985607 3.149994 0.990350 6.465497 7.206688 4.244311 3.496120 5.726994 4.089281 2.640515 1.658035 0.000000 6.151674 4.876750 7.177617 6.458363 6.406470 5.830327 6.634429 3.755228 1.568671 6.994881 7.669925 5.148305 4.379469 6.180308 5.014597 3.317291 2.343613 0.961164 0.000000 3.839707 2.851191 4.955242 3.663004 4.530756 4.129685 5.144316 4.826660 1.693987 6.109260 6.721497 3.848783 3.661378 5.598436 3.334557 3.964079 3.400189 2.676427 3.156247 0.000000 3.771011 3.111813 4.990845 3.301893 4.347960 3.862637 5.100563 5.004306 2.273383 6.240984 6.900172 3.465086 3.480829 5.858021 2.762408 4.181052 3.730279 3.185312 3.825872 0.971581 0.000000 3.000442 1.918201 4.041192 3.034018 3.833417 3.605506 4.396466 4.845160 2.256645 5.345959 5.888956 3.671296 3.544023 4.858357 3.316395 3.909620 3.523182 3.153369 3.605984 0.969596 1.529765 0.000000 3.600386 3.679769 4.875737 2.714811 3.800531 3.242531 4.741598 5.480623 3.899821 6.137994 6.837895 2.826606 3.356320 6.045874 1.916403 4.759079 4.651686 4.629255 5.444779 2.850968 1.938593 2.995217 0.000000 4.393421 4.593258 5.602636 3.332470 4.565575 4.022305 5.536923 6.232642 4.634070 6.975815 7.670284 3.540466 4.131289 6.943344 2.606664 5.577474 5.453063 5.345382 6.155925 3.600780 2.637437 3.851322 0.962173 0.000000 2.860182 3.197926 4.048070 1.793189 3.250918 2.936451 4.240233 5.870603 4.339654 5.711226 6.318712 3.007420 3.636139 5.703616 2.288500 5.078510 5.058195 5.128942 5.896658 3.067081 2.299467 2.920397 0.975512 1.559276 0.000000 3.709344 2.874611 4.196029 4.904387 3.510090 3.489007 3.046891 3.484132 4.255125 2.668890 3.190428 3.954609 3.427055 1.713765 4.548378 2.832706 3.242235 4.284126 4.600839 4.521197 4.995594 3.883582 5.692875 6.645715 5.517387 0.000000 4.032009 3.167868 4.767870 5.058454 3.666772 3.364027 3.342779 2.514712 3.718080 3.146513 3.846545 3.447592 2.747747 2.277780 4.053450 1.876192 2.360621 3.605475 4.013330 4.253393 4.674938 3.791856 5.365763 6.297644 5.352351 0.975478 0.000000 2.991516 1.976666 3.525697 4.143314 3.141594 3.204058 2.895377 3.908824 3.818728 2.942781 3.408015 3.788478 3.383000 2.138734 4.216309 3.089737 3.308947 4.060372 4.390512 3.790977 4.291763 3.054123 5.079819 6.040463 4.832581 0.968461 1.536997 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-.8112,-.4208;-.5953,-.2849,-1.2027;-2.8701,-.6478,-1.0625;-1.3761,-2.1482,-.1048;-1.727,-.0527,.8867;-.829,-.0305,1.385;-2.0905,.8929,.793;2.4916,2.5799,1.4029;3.1394,-.1708,-1.0024;-2.3898,2.3998,.5552;-3.189,2.6173,.0653;.5469,-.0617,2.0243;1.1478,.6181,1.6534;-1.6155,2.6517,-.0099;.943,-.9347,1.8557;2.0437,1.9521,.8272;2.7378,1.5491,.2387;3.6859,.6159,-.7509;4.1154,.9273,-1.5524;2.0211,-1.4162,-1.2628;1.8988,-2.0091,-.5029;1.1279,-1.0897,-1.4519;1.0068,-2.6858,1.0797;1.1801,-3.5116,1.5421;.0984,-2.738,.7279;-.1422,2.5351,-.8775;.6385,2.4879,-.2945;-.2056,1.6519,-1.2696; 0.6282254 0.4865480 0.3661363 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= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 367 367 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515100171091 -936.515100171 1 9.336484704474e+02 -4.119266066260e+03 1.299917298840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.36% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.03D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.44D+00 1.59D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.17D-02 1.52D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-04 1.05D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.92D-07 3.61D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.67D-10 8.39D-07. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.20D-13 2.69D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.15D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.091 -1.393 87.271 0.217 -1.065 75.525 103.184 -0.794 101.000 1.535 -1.684 93.150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7540.600S Fri May 5 10:43:27 2023 -24.66246 -24.66083 -24.64497 -19.17666 -19.16878 -19.15682 -19.14833 -19.14500 -19.14033 -19.13423 -19.13214 -6.87745 -1.21494 -1.17353 -1.16809 -1.07844 -1.05857 -1.04972 -1.03994 -1.03329 -1.02774 -1.01865 -1.01678 -0.60473 -0.59934 -0.58550 -0.57444 -0.56376 -0.56158 -0.55356 -0.55311 -0.54483 -0.53145 -0.51854 -0.50530 -0.46022 -0.45502 -0.44874 -0.43533 -0.42912 -0.42085 -0.41571 -0.41147 -0.40813 -0.39481 -0.39380 -0.38410 -0.38158 -0.37674 -0.36163 -0.35426 -0.34740 -0.34376 -0.33999 -0.33003 -0.32875 -0.02053 0.00147 0.01144 0.02998 0.04561 0.04996 0.06439 0.07068 0.08253 0.09416 0.09976 0.10453 0.11608 0.12168 0.12981 0.13374 0.13997 0.14779 0.15251 0.15689 0.16333 0.16554 0.17392 0.18233 0.18670 0.19322 0.20191 0.20252 0.20944 0.21092 0.21645 0.22161 0.23083 0.23557 0.23779 0.24126 0.25174 0.25770 0.26297 0.26653 0.26786 0.27120 0.27943 0.28466 0.28619 0.28885 0.29444 0.30516 0.30875 0.31438 0.31879 0.31987 0.34068 0.35017 0.36387 0.37245 0.38108 0.39561 0.41202 0.42180 0.43028 0.44238 0.45520 0.45749 0.46273 0.49085 0.49697 0.49928 0.51214 0.52278 0.53201 0.54064 0.54428 0.55033 0.55836 0.56063 0.57254 0.57901 0.59265 0.60165 0.60459 0.61421 0.64119 0.65375 0.65659 0.67623 0.69783 0.77477 0.90770 0.92401 0.93523 0.95420 0.95907 0.96193 0.97255 0.98337 0.98948 1.00462 1.01334 1.01721 1.02179 1.03427 1.04288 1.05434 1.05829 1.06984 1.07752 1.08098 1.09005 1.09574 1.10338 1.12080 1.16009 1.16815 1.20987 1.22667 1.25529 1.26193 1.26988 1.27597 1.29252 1.30069 1.31566 1.32272 1.32780 1.33403 1.34635 1.35089 1.35912 1.37860 1.38661 1.39484 1.40154 1.40444 1.40980 1.42954 1.43352 1.44554 1.44876 1.46360 1.48687 1.49990 1.50767 1.50855 1.53611 1.54534 1.55250 1.56724 1.57366 1.58817 1.59847 1.60787 1.62827 1.67147 1.67479 1.68517 1.70386 1.72510 1.74433 1.75838 1.77509 1.80433 1.81358 1.83233 1.86680 1.97995 1.99021 2.00245 2.00617 2.01317 2.01796 2.07019 2.08910 2.14982 2.16213 2.19941 2.22070 2.23990 2.27014 2.27523 2.28640 2.29986 2.31222 2.35271 2.36573 2.37175 2.39149 2.42289 2.46604 2.47666 2.53863 2.58163 2.59264 2.62096 2.63798 2.67873 2.69465 2.70718 2.71678 2.73756 2.78596 2.82494 2.84460 2.88174 3.04564 3.06587 3.08933 3.09511 3.10728 3.11338 3.12037 3.12309 3.13281 3.15545 3.15704 3.16918 3.18678 3.20657 3.23407 3.26794 3.28418 3.29050 3.29514 3.30836 3.31075 3.35155 3.35892 3.43199 3.63945 3.66080 3.67315 3.68633 3.70253 3.72015 3.73913 3.77772 3.79555 3.79808 3.80630 3.81574 3.82837 3.83390 3.86583 3.87523 3.88449 3.89050 3.89548 3.90458 3.91561 3.92177 3.93437 3.95000 3.97786 4.07260 4.24044 4.25634 4.38414 4.63655 4.65866 4.96021 4.97166 4.97684 4.98478 5.00674 5.01328 5.05737 5.07900 5.31403 5.34909 5.36100 5.38744 5.40641 5.44468 5.46788 5.52637 5.61987 5.62912 5.63582 5.64929 5.66559 5.67054 5.70595 5.76872 6.32077 6.32946 6.37735 6.40225 6.44155 6.45984 6.53476 6.63612 6.66534 14.55483 49.85227 49.86384 49.87933 49.89623 49.90901 49.91682 49.92694 49.95774 66.82685 66.83789 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.913937 -0.452394 -0.287745 -0.376724 -0.846673 0.508294 0.528937 0.298889 0.410498 -0.665829 0.280959 -0.672297 0.380957 0.373735 0.346274 -0.776372 0.444360 -0.696641 0.280862 -0.591144 0.329324 0.281697 -0.665158 0.318278 0.286996 -0.552905 0.350693 0.249193 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.913937 -0.452394 -0.287745 -0.376724 0.190558 -0.011135 0.054933 -0.033122 -0.005281 0.019876 -0.059885 0.046981 -0.00000 1.36366270e+00 2.85223154e-01 6.80269288e-01 9.00911425e+01 -1.39272077e+00 8.72706671e+01 2.17476381e-01 -1.06481093e+00 7.55253644e+01 -7.9213 -4.5080 -3.7340 0.0011 0.0011 0.0012 40.0830 44.6909 52.3667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0822 44.6878 52.3644 56.2146 59.0833 73.4065 80.1826 99.4822 102.9373 138.4212 147.5066 169.9628 182.2079 188.8979 191.6157 221.2848 250.4831 261.0711 277.5781 281.4644 286.5946 299.3267 326.5881 342.6244 353.2776 362.3010 380.0190 404.1766 445.7798 472.8649 482.1285 488.2555 494.2911 502.8065 511.3953 529.8577 570.8477 582.9697 607.7954 645.5590 697.6465 732.9277 734.9001 783.6698 805.1547 899.0572 914.2642 945.0044 977.9081 1003.5891 1088.4256 1121.2963 1201.8340 1332.0394 1624.3781 1646.2830 1651.0299 1661.5834 1690.6424 1699.2354 1712.0458 1773.3102 2650.4520 2858.1653 3208.5699 3321.7394 3342.0744 3516.9060 3616.7183 3624.9422 3662.4367 3698.1837 3757.0070 3776.3618 3872.1162 3874.2696 3883.1969 3887.6550 6.4892 5.3982 7.7824 7.1971 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4606,-1.7921,-.0166;-.5496,-1.021,-.6808;.0223,-3.0605,.2352;1.6327,-1.7365,-.7913;.7751,-1.123,1.3029;1.0078,-.1265,1.214;.0465,-1.2438,2.0027;-1.2184,3.4616,1.3154;-.8453,2.3793,-2.2146;-1.1994,-1.2251,2.9322;-1.613,-2.071,3.1303;1.3298,1.3343,.9589;.5243,1.8858,.8714;-1.8338,-.7058,2.3751;1.827,1.3969,.1244;-1.096,2.6789,.769;-1.254,2.9537,-.1743;-1.3103,3.1589,-1.8187;-2.1143,3.2944,-2.3276;.006,.9771,-2.6374;.9624,1.025,-2.4728;-.2792,.1961,-2.1385;2.5998,.7032,-1.4862;3.503,.8341,-1.791;2.488,-.2514,-1.3191;-2.4615,.2158,1.0738;-2.1102,1.1255,1.0492;-2.0633,-.2187,.3053; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2151900639 28 28 28 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) -0.0299932623 0.000000 1.433956 0.000000 1.365432 2.307797 0.000000 1.406144 2.299335 2.323890 0.000000 1.512523 2.387525 2.336769 2.344686 0.000000 2.141988 2.610700 3.246187 2.646456 1.027215 0.000000 2.132951 2.757857 2.534687 3.250386 1.017396 1.671708 0.000000 5.674053 4.952329 6.726397 6.291867 4.999337 4.223854 4.920747 0.000000 4.892480 3.741845 6.028705 5.010543 5.221514 4.633307 5.630892 3.710980 0.000000 3.431128 3.676633 3.483550 4.706072 2.561960 3.005149 1.554562 4.957778 6.293331 0.000000 3.778972 4.093619 3.469103 5.101551 3.152958 3.784476 2.170210 5.836083 6.997290 0.962285 0.000000 3.388459 3.430478 4.641965 3.547470 2.542558 1.517460 3.063212 3.338612 3.986712 4.103831 4.997180 0.000000 3.784071 3.465750 5.012207 4.136885 3.049899 2.097681 3.361891 2.391122 3.412086 4.110362 5.032560 0.980170 0.000000 3.487755 3.329697 3.683555 4.806799 2.851315 3.123881 1.990893 4.343911 5.617856 0.991181 1.575675 4.022018 3.812871 0.000000 3.472287 3.484626 4.810188 3.270218 2.974142 2.044263 3.697513 3.867298 3.684633 4.890560 5.735481 0.973370 1.579261 4.784214 0.000000 4.798924 4.011117 5.871625 5.419960 4.270904 3.534708 4.267892 0.962424 3.009022 4.464408 5.329592 2.780083 1.806898 3.818409 3.256209 0.000000 5.048497 4.068243 6.161781 5.541829 4.787420 4.065821 4.904084 1.574354 2.158597 5.207294 6.024744 3.253169 2.323016 4.497587 3.464876 0.995177 0.000000 5.558388 4.398263 6.683971 5.803583 5.694557 5.036288 5.985607 3.149994 0.990350 6.465497 7.206688 4.244311 3.496120 5.726994 4.089281 2.640515 1.658035 0.000000 6.151674 4.876750 7.177617 6.458363 6.406470 5.830327 6.634429 3.755228 1.568671 6.994881 7.669925 5.148305 4.379469 6.180308 5.014597 3.317291 2.343613 0.961164 0.000000 3.839707 2.851191 4.955242 3.663004 4.530756 4.129685 5.144316 4.826660 1.693987 6.109260 6.721497 3.848783 3.661378 5.598436 3.334557 3.964079 3.400189 2.676427 3.156247 0.000000 3.771011 3.111813 4.990845 3.301893 4.347960 3.862637 5.100563 5.004306 2.273383 6.240984 6.900172 3.465086 3.480829 5.858021 2.762408 4.181052 3.730279 3.185312 3.825872 0.971581 0.000000 3.000442 1.918201 4.041192 3.034018 3.833417 3.605506 4.396466 4.845160 2.256645 5.345959 5.888956 3.671296 3.544023 4.858357 3.316395 3.909620 3.523182 3.153369 3.605984 0.969596 1.529765 0.000000 3.600386 3.679769 4.875737 2.714811 3.800531 3.242531 4.741598 5.480623 3.899821 6.137994 6.837895 2.826606 3.356320 6.045874 1.916403 4.759079 4.651686 4.629255 5.444779 2.850968 1.938593 2.995217 0.000000 4.393421 4.593258 5.602636 3.332470 4.565575 4.022305 5.536923 6.232642 4.634070 6.975815 7.670284 3.540466 4.131289 6.943344 2.606664 5.577474 5.453063 5.345382 6.155925 3.600780 2.637437 3.851322 0.962173 0.000000 2.860182 3.197926 4.048070 1.793189 3.250918 2.936451 4.240233 5.870603 4.339654 5.711226 6.318712 3.007420 3.636139 5.703616 2.288500 5.078510 5.058195 5.128942 5.896658 3.067081 2.299467 2.920397 0.975512 1.559276 0.000000 3.709344 2.874611 4.196029 4.904387 3.510090 3.489007 3.046891 3.484132 4.255125 2.668890 3.190428 3.954609 3.427055 1.713765 4.548378 2.832706 3.242235 4.284126 4.600839 4.521197 4.995594 3.883582 5.692875 6.645715 5.517387 0.000000 4.032009 3.167868 4.767870 5.058454 3.666772 3.364027 3.342779 2.514712 3.718080 3.146513 3.846545 3.447592 2.747747 2.277780 4.053450 1.876192 2.360621 3.605475 4.013330 4.253393 4.674938 3.791856 5.365763 6.297644 5.352351 0.975478 0.000000 2.991516 1.976666 3.525697 4.143314 3.141594 3.204058 2.895377 3.908824 3.818728 2.942781 3.408015 3.788478 3.383000 2.138734 4.216309 3.089737 3.308947 4.060372 4.390512 3.790977 4.291763 3.054123 5.079819 6.040463 4.832581 0.968461 1.536997 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-.8112,-.4208;-.5953,-.2849,-1.2027;-2.8701,-.6478,-1.0625;-1.3761,-2.1482,-.1048;-1.727,-.0527,.8867;-.829,-.0305,1.385;-2.0905,.8929,.793;2.4916,2.5799,1.4029;3.1394,-.1708,-1.0024;-2.3898,2.3998,.5552;-3.189,2.6173,.0653;.5469,-.0617,2.0243;1.1478,.6181,1.6534;-1.6155,2.6517,-.0099;.943,-.9347,1.8557;2.0437,1.9521,.8272;2.7378,1.5491,.2387;3.6859,.6159,-.7509;4.1154,.9273,-1.5524;2.0211,-1.4162,-1.2628;1.8988,-2.0091,-.5029;1.1279,-1.0897,-1.4519;1.0068,-2.6858,1.0797;1.1801,-3.5116,1.5421;.0984,-2.738,.7279;-.1422,2.5351,-.8775;.6385,2.4879,-.2945;-.2056,1.6519,-1.2696; 0.6282254 0.4865480 0.3661363 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= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 366 367 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515100171066 -936.515100171 1 9.336484623442e+02 -4.119266061200e+03 1.299917301884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT74.900S Fri May 5 10:43:37 2023 -24.66246 -24.66083 -24.64497 -19.17666 -19.16878 -19.15682 -19.14833 -19.14500 -19.14033 -19.13423 -19.13214 -6.87745 -1.21494 -1.17353 -1.16809 -1.07844 -1.05857 -1.04972 -1.03994 -1.03329 -1.02774 -1.01865 -1.01678 -0.60473 -0.59934 -0.58550 -0.57444 -0.56376 -0.56158 -0.55356 -0.55311 -0.54483 -0.53145 -0.51854 -0.50530 -0.46022 -0.45502 -0.44874 -0.43533 -0.42912 -0.42085 -0.41571 -0.41147 -0.40813 -0.39481 -0.39380 -0.38410 -0.38158 -0.37674 -0.36163 -0.35426 -0.34740 -0.34376 -0.33999 -0.33003 -0.32875 -0.02053 0.00147 0.01144 0.02998 0.04561 0.04996 0.06439 0.07068 0.08253 0.09416 0.09976 0.10453 0.11608 0.12168 0.12981 0.13374 0.13997 0.14779 0.15251 0.15689 0.16333 0.16554 0.17392 0.18233 0.18670 0.19322 0.20191 0.20252 0.20944 0.21092 0.21645 0.22161 0.23083 0.23557 0.23779 0.24126 0.25174 0.25770 0.26297 0.26653 0.26786 0.27120 0.27943 0.28466 0.28619 0.28885 0.29444 0.30516 0.30875 0.31438 0.31879 0.31987 0.34068 0.35017 0.36387 0.37245 0.38108 0.39561 0.41202 0.42180 0.43028 0.44238 0.45520 0.45749 0.46273 0.49085 0.49697 0.49928 0.51214 0.52278 0.53201 0.54064 0.54428 0.55033 0.55836 0.56063 0.57254 0.57901 0.59265 0.60165 0.60459 0.61421 0.64119 0.65375 0.65659 0.67623 0.69783 0.77477 0.90770 0.92401 0.93523 0.95420 0.95907 0.96193 0.97255 0.98337 0.98948 1.00462 1.01334 1.01721 1.02179 1.03427 1.04288 1.05434 1.05829 1.06984 1.07752 1.08098 1.09005 1.09574 1.10338 1.12080 1.16009 1.16815 1.20987 1.22667 1.25529 1.26193 1.26988 1.27597 1.29252 1.30069 1.31566 1.32272 1.32780 1.33403 1.34635 1.35089 1.35912 1.37860 1.38661 1.39484 1.40154 1.40444 1.40980 1.42954 1.43352 1.44554 1.44876 1.46360 1.48687 1.49990 1.50767 1.50855 1.53611 1.54534 1.55250 1.56724 1.57366 1.58817 1.59847 1.60787 1.62827 1.67147 1.67479 1.68517 1.70386 1.72510 1.74433 1.75838 1.77509 1.80433 1.81358 1.83233 1.86680 1.97995 1.99021 2.00245 2.00617 2.01317 2.01796 2.07019 2.08910 2.14982 2.16213 2.19941 2.22070 2.23990 2.27014 2.27523 2.28640 2.29986 2.31222 2.35271 2.36573 2.37175 2.39149 2.42289 2.46604 2.47666 2.53863 2.58163 2.59264 2.62096 2.63798 2.67873 2.69465 2.70718 2.71678 2.73756 2.78596 2.82494 2.84460 2.88174 3.04564 3.06587 3.08933 3.09511 3.10728 3.11338 3.12037 3.12309 3.13281 3.15545 3.15704 3.16918 3.18678 3.20657 3.23407 3.26794 3.28418 3.29050 3.29514 3.30836 3.31075 3.35155 3.35892 3.43199 3.63945 3.66080 3.67315 3.68633 3.70253 3.72015 3.73913 3.77772 3.79555 3.79808 3.80630 3.81574 3.82837 3.83390 3.86583 3.87523 3.88449 3.89050 3.89548 3.90458 3.91561 3.92177 3.93437 3.95000 3.97786 4.07260 4.24044 4.25634 4.38414 4.63655 4.65866 4.96021 4.97166 4.97684 4.98478 5.00674 5.01328 5.05737 5.07900 5.31403 5.34909 5.36100 5.38744 5.40641 5.44468 5.46788 5.52637 5.61987 5.62912 5.63582 5.64929 5.66559 5.67054 5.70595 5.76872 6.32077 6.32946 6.37735 6.40225 6.44155 6.45984 6.53476 6.63612 6.66534 14.55483 49.85227 49.86384 49.87933 49.89623 49.90901 49.91682 49.92694 49.95774 66.82685 66.83789 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.913936 -0.452394 -0.287745 -0.376724 -0.846673 0.508294 0.528937 0.298890 0.410498 -0.665829 0.280958 -0.672297 0.380957 0.373735 0.346274 -0.776372 0.444360 -0.696641 0.280862 -0.591144 0.329324 0.281697 -0.665158 0.318278 0.286996 -0.552905 0.350693 0.249193 -0.00000 3.4661 0.7250 1.7291 3.9407 -71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072 -0.7268 7.1202 -6.3934 -1.9094 0.1539 -6.5072 8.9098 -44.9545 -11.8186 22.9461 53.7427 -7.2488 21.4554 -4.1999 35.9831 1.9133 -1695.9631 -1133.8565 -591.0043 -3.8503 -71.8092 -24.0024 -57.7353 1.7834 -19.5877 -406.2409 -346.9515 -285.4525 -49.3924 81.4153 36.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5151002 RMSD=2.385e-09 Dipole=0.1163241,1.5457949,-0.0261388 Quadrupole=5.3465163,-2.3680715,-2.9784448,-0.5595376,-4.667107,-2.6946898 PG=C01 [X(B1F3H16O8)] 0 0.4605496768 -1.7920950863 -0.0166174905 0 -0.549640289 -1.0209577777 -0.6807651091 0 0.0222680601 -3.0605118443 0.235240637 0 1.6327349704 -1.7364731103 -0.7912975553 0 0.7750901492 -1.1230289599 1.3029052622 0 1.0078028036 -0.1264817873 1.2139746639 0 0.0464923391 -1.2438357393 2.0026513731 0 -1.2184277586 3.4616305976 1.3154024807 0 -0.8452910102 2.3792597455 -2.2145574621 0 -1.1993694703 -1.2250554589 2.9322427334 0 -1.6130104261 -2.0710234468 3.1303143358 0 1.3298486375 1.3343052849 0.958881159 0 0.5242520678 1.8857526716 0.8713995562 0 -1.8337936592 -0.705845054 2.3751366511 0 1.8269628593 1.3969196221 0.1243714911 0 -1.0960447623 2.6788667161 0.7689924758 0 -1.2540345544 2.9537075619 -0.174341492 0 -1.3102634453 3.1589166847 -1.8186674687 0 -2.1143174823 3.2944269508 -2.327558513 0 0.0060312581 0.9770939421 -2.6373719728 0 0.9623653349 1.0250136244 -2.4727529344 0 -0.2791627183 0.1961048587 -2.1385363782 0 2.599841406 0.7031962685 -1.486220235 0 3.5030148702 0.8341157135 -1.7910386799 0 2.4879599361 -0.2513539325 -1.3190644274 0 -2.4615435824 0.2157926404 1.0737895853 0 -2.1102282053 1.1254790931 1.0491957232 0 -2.063322816 -0.2186915827 0.3053102098 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4606,-1.7921,-.0166;-.5496,-1.021,-.6808;.0223,-3.0605,.2352;1.6327,-1.7365,-.7913;.7751,-1.123,1.3029;1.0078,-.1265,1.214;.0465,-1.2438,2.0027;-1.2184,3.4616,1.3154;-.8453,2.3793,-2.2146;-1.1994,-1.2251,2.9322;-1.613,-2.071,3.1303;1.3298,1.3343,.9589;.5243,1.8858,.8714;-1.8338,-.7058,2.3751;1.827,1.3969,.1244;-1.096,2.6789,.769;-1.254,2.9537,-.1743;-1.3103,3.1589,-1.8187;-2.1143,3.2944,-2.3276;.006,.9771,-2.6374;.9624,1.025,-2.4728;-.2792,.1961,-2.1385;2.5998,.7032,-1.4862;3.503,.8341,-1.791;2.488,-.2514,-1.3191;-2.4615,.2158,1.0738;-2.1102,1.1255,1.0492;-2.0633,-.2187,.3053; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.2151900639 28 28 28 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) -0.0299932623 0.000000 1.433956 0.000000 1.365432 2.307797 0.000000 1.406144 2.299335 2.323890 0.000000 1.512523 2.387525 2.336769 2.344686 0.000000 2.141988 2.610700 3.246187 2.646456 1.027215 0.000000 2.132951 2.757857 2.534687 3.250386 1.017396 1.671708 0.000000 5.674053 4.952329 6.726397 6.291867 4.999337 4.223854 4.920747 0.000000 4.892480 3.741845 6.028705 5.010543 5.221514 4.633307 5.630892 3.710980 0.000000 3.431128 3.676633 3.483550 4.706072 2.561960 3.005149 1.554562 4.957778 6.293331 0.000000 3.778972 4.093619 3.469103 5.101551 3.152958 3.784476 2.170210 5.836083 6.997290 0.962285 0.000000 3.388459 3.430478 4.641965 3.547470 2.542558 1.517460 3.063212 3.338612 3.986712 4.103831 4.997180 0.000000 3.784071 3.465750 5.012207 4.136885 3.049899 2.097681 3.361891 2.391122 3.412086 4.110362 5.032560 0.980170 0.000000 3.487755 3.329697 3.683555 4.806799 2.851315 3.123881 1.990893 4.343911 5.617856 0.991181 1.575675 4.022018 3.812871 0.000000 3.472287 3.484626 4.810188 3.270218 2.974142 2.044263 3.697513 3.867298 3.684633 4.890560 5.735481 0.973370 1.579261 4.784214 0.000000 4.798924 4.011117 5.871625 5.419960 4.270904 3.534708 4.267892 0.962424 3.009022 4.464408 5.329592 2.780083 1.806898 3.818409 3.256209 0.000000 5.048497 4.068243 6.161781 5.541829 4.787420 4.065821 4.904084 1.574354 2.158597 5.207294 6.024744 3.253169 2.323016 4.497587 3.464876 0.995177 0.000000 5.558388 4.398263 6.683971 5.803583 5.694557 5.036288 5.985607 3.149994 0.990350 6.465497 7.206688 4.244311 3.496120 5.726994 4.089281 2.640515 1.658035 0.000000 6.151674 4.876750 7.177617 6.458363 6.406470 5.830327 6.634429 3.755228 1.568671 6.994881 7.669925 5.148305 4.379469 6.180308 5.014597 3.317291 2.343613 0.961164 0.000000 3.839707 2.851191 4.955242 3.663004 4.530756 4.129685 5.144316 4.826660 1.693987 6.109260 6.721497 3.848783 3.661378 5.598436 3.334557 3.964079 3.400189 2.676427 3.156247 0.000000 3.771011 3.111813 4.990845 3.301893 4.347960 3.862637 5.100563 5.004306 2.273383 6.240984 6.900172 3.465086 3.480829 5.858021 2.762408 4.181052 3.730279 3.185312 3.825872 0.971581 0.000000 3.000442 1.918201 4.041192 3.034018 3.833417 3.605506 4.396466 4.845160 2.256645 5.345959 5.888956 3.671296 3.544023 4.858357 3.316395 3.909620 3.523182 3.153369 3.605984 0.969596 1.529765 0.000000 3.600386 3.679769 4.875737 2.714811 3.800531 3.242531 4.741598 5.480623 3.899821 6.137994 6.837895 2.826606 3.356320 6.045874 1.916403 4.759079 4.651686 4.629255 5.444779 2.850968 1.938593 2.995217 0.000000 4.393421 4.593258 5.602636 3.332470 4.565575 4.022305 5.536923 6.232642 4.634070 6.975815 7.670284 3.540466 4.131289 6.943344 2.606664 5.577474 5.453063 5.345382 6.155925 3.600780 2.637437 3.851322 0.962173 0.000000 2.860182 3.197926 4.048070 1.793189 3.250918 2.936451 4.240233 5.870603 4.339654 5.711226 6.318712 3.007420 3.636139 5.703616 2.288500 5.078510 5.058195 5.128942 5.896658 3.067081 2.299467 2.920397 0.975512 1.559276 0.000000 3.709344 2.874611 4.196029 4.904387 3.510090 3.489007 3.046891 3.484132 4.255125 2.668890 3.190428 3.954609 3.427055 1.713765 4.548378 2.832706 3.242235 4.284126 4.600839 4.521197 4.995594 3.883582 5.692875 6.645715 5.517387 0.000000 4.032009 3.167868 4.767870 5.058454 3.666772 3.364027 3.342779 2.514712 3.718080 3.146513 3.846545 3.447592 2.747747 2.277780 4.053450 1.876192 2.360621 3.605475 4.013330 4.253393 4.674938 3.791856 5.365763 6.297644 5.352351 0.975478 0.000000 2.991516 1.976666 3.525697 4.143314 3.141594 3.204058 2.895377 3.908824 3.818728 2.942781 3.408015 3.788478 3.383000 2.138734 4.216309 3.089737 3.308947 4.060372 4.390512 3.790977 4.291763 3.054123 5.079819 6.040463 4.832581 0.968461 1.536997 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-.8112,-.4208;-.5953,-.2849,-1.2027;-2.8701,-.6478,-1.0625;-1.3761,-2.1482,-.1048;-1.727,-.0527,.8867;-.829,-.0305,1.385;-2.0905,.8929,.793;2.4916,2.5799,1.4029;3.1394,-.1708,-1.0024;-2.3898,2.3998,.5552;-3.189,2.6173,.0653;.5469,-.0617,2.0243;1.1478,.6181,1.6534;-1.6155,2.6517,-.0099;.943,-.9347,1.8557;2.0437,1.9521,.8272;2.7378,1.5491,.2387;3.6859,.6159,-.7509;4.1154,.9273,-1.5524;2.0211,-1.4162,-1.2628;1.8988,-2.0091,-.5029;1.1279,-1.0897,-1.4519;1.0068,-2.6858,1.0797;1.1801,-3.5116,1.5421;.0984,-2.738,.7279;-.1422,2.5351,-.8775;.6385,2.4879,-.2945;-.2056,1.6519,-1.2696; 0.6282254 0.4865480 0.3661363 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= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 366 367 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515100171066 -936.515100171 1 9.336484623442e+02 -4.119266061200e+03 1.299917301884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.5838 163.49 0.0293 0.000 55 57 0.67345 56 57 0.14893 -936.236400970 2 Singlet-A 7.6178 162.76 0.0268 0.000 55 57 -0.14964 56 57 0.65038 56 58 0.21075 3 Singlet-A 7.8343 158.26 0.0407 0.000 54 57 0.65192 54 59 -0.16954 55 58 0.10535 4 Singlet-A 7.9450 156.05 0.0152 0.000 52 57 0.10490 53 57 0.67894 5 Singlet-A 8.1357 152.39 0.0260 0.000 51 57 -0.16048 52 57 0.57861 52 58 0.21376 52 59 0.19159 53 58 -0.10924 56 59 0.13859 6 Singlet-A 8.1719 151.72 0.0949 0.000 51 57 0.61177 51 58 0.17606 51 59 -0.14820 52 57 0.11692 7 Singlet-A 8.2396 150.47 0.0545 0.000 50 57 0.61681 50 58 -0.27469 8 Singlet-A 8.3166 149.08 0.0264 0.000 52 57 -0.16640 56 57 -0.20442 56 58 0.59331 56 59 0.24120 9 Singlet-A 8.3386 148.69 0.0039 0.000 54 57 -0.12498 55 58 0.65222 55 59 -0.18798 10 Singlet-A 8.5260 145.42 0.0035 0.000 52 57 -0.17405 56 58 -0.28216 56 59 0.58969 11 Singlet-A 8.5904 144.33 0.0106 0.000 54 57 -0.18325 54 58 0.47407 54 59 -0.29325 54 61 0.10353 55 57 -0.10121 55 59 -0.27594 12 Singlet-A 8.6422 143.46 0.0162 0.000 52 57 0.24004 52 58 -0.28234 52 59 -0.30128 53 58 0.42194 56 59 0.20673 13 Singlet-A 8.6797 142.84 0.0036 0.000 52 57 -0.10735 52 58 0.35462 52 59 0.14889 53 58 0.47915 53 59 -0.18215 54 58 -0.13386 55 59 -0.15152 14 Singlet-A 8.7047 142.43 0.0134 0.000 52 58 0.11135 53 58 0.16994 54 58 0.32872 54 59 -0.10517 55 58 0.19160 55 59 0.48557 55 60 0.17039 15 Singlet-A 8.8526 140.05 0.0073 0.000 51 57 -0.12090 51 58 0.14169 54 58 0.25222 54 59 0.34794 54 60 0.26512 54 61 -0.19880 55 59 -0.26653 55 60 0.22492 16 Singlet-A 8.9257 138.91 0.0136 0.000 47 57 0.18801 49 57 0.47729 50 58 0.11800 51 57 0.12620 51 58 -0.27050 51 59 0.13447 52 59 0.11496 53 59 0.14129 17 Singlet-A 8.9397 138.69 0.0113 0.000 49 57 0.34574 51 57 -0.20262 51 58 0.38092 51 59 -0.25474 51 60 0.14091 52 59 0.10922 54 58 -0.15239 54 59 -0.18712 18 Singlet-A 8.9614 138.35 0.0032 0.000 45 57 -0.11789 47 57 0.19154 48 57 0.33616 49 57 -0.13200 50 57 0.20901 50 58 0.34556 53 59 -0.18519 55 60 -0.23485 19 Singlet-A 8.9905 137.91 0.0125 0.000 48 57 0.12440 50 58 0.14052 51 58 -0.14713 54 58 -0.17190 54 59 -0.26172 55 59 -0.12757 55 60 0.52019 20 Singlet-A 9.0132 137.56 0.0014 0.000 48 57 0.13171 49 57 -0.20614 52 58 0.22046 53 59 0.58508 PT5588.400S Fri May 5 10:55:16 2023 -24.66246 -24.66083 -24.64497 -19.17666 -19.16878 -19.15682 -19.14833 -19.14500 -19.14033 -19.13423 -19.13214 -6.87745 -1.21494 -1.17353 -1.16809 -1.07844 -1.05857 -1.04972 -1.03994 -1.03329 -1.02774 -1.01865 -1.01678 -0.60473 -0.59934 -0.58550 -0.57444 -0.56376 -0.56158 -0.55356 -0.55311 -0.54483 -0.53145 -0.51854 -0.50530 -0.46022 -0.45502 -0.44874 -0.43533 -0.42912 -0.42085 -0.41571 -0.41147 -0.40813 -0.39481 -0.39380 -0.38410 -0.38158 -0.37674 -0.36163 -0.35426 -0.34740 -0.34376 -0.33999 -0.33003 -0.32875 -0.02053 0.00147 0.01144 0.02998 0.04561 0.04996 0.06439 0.07068 0.08253 0.09416 0.09976 0.10453 0.11608 0.12168 0.12981 0.13374 0.13997 0.14779 0.15251 0.15689 0.16333 0.16554 0.17392 0.18233 0.18670 0.19322 0.20191 0.20252 0.20944 0.21092 0.21645 0.22161 0.23083 0.23557 0.23779 0.24126 0.25174 0.25770 0.26297 0.26653 0.26786 0.27120 0.27943 0.28466 0.28619 0.28885 0.29444 0.30516 0.30875 0.31438 0.31879 0.31987 0.34068 0.35017 0.36387 0.37245 0.38108 0.39561 0.41202 0.42180 0.43028 0.44238 0.45520 0.45749 0.46273 0.49085 0.49697 0.49928 0.51214 0.52278 0.53201 0.54064 0.54428 0.55033 0.55836 0.56063 0.57254 0.57901 0.59265 0.60165 0.60459 0.61421 0.64119 0.65375 0.65659 0.67623 0.69783 0.77477 0.90770 0.92401 0.93523 0.95420 0.95907 0.96193 0.97255 0.98337 0.98948 1.00462 1.01334 1.01721 1.02179 1.03427 1.04288 1.05434 1.05829 1.06984 1.07752 1.08098 1.09005 1.09574 1.10338 1.12080 1.16009 1.16815 1.20987 1.22667 1.25529 1.26193 1.26988 1.27597 1.29252 1.30069 1.31566 1.32272 1.32780 1.33403 1.34635 1.35089 1.35912 1.37860 1.38661 1.39484 1.40154 1.40444 1.40980 1.42954 1.43352 1.44554 1.44876 1.46360 1.48687 1.49990 1.50767 1.50855 1.53611 1.54534 1.55250 1.56724 1.57366 1.58817 1.59847 1.60787 1.62827 1.67147 1.67479 1.68517 1.70386 1.72510 1.74433 1.75838 1.77509 1.80433 1.81358 1.83233 1.86680 1.97995 1.99021 2.00245 2.00617 2.01317 2.01796 2.07019 2.08910 2.14982 2.16213 2.19941 2.22070 2.23990 2.27014 2.27523 2.28640 2.29986 2.31222 2.35271 2.36573 2.37175 2.39149 2.42289 2.46604 2.47666 2.53863 2.58163 2.59264 2.62096 2.63798 2.67873 2.69465 2.70718 2.71678 2.73756 2.78596 2.82494 2.84460 2.88174 3.04564 3.06587 3.08933 3.09511 3.10728 3.11338 3.12037 3.12309 3.13281 3.15545 3.15704 3.16918 3.18678 3.20657 3.23407 3.26794 3.28418 3.29050 3.29514 3.30836 3.31075 3.35155 3.35892 3.43199 3.63945 3.66080 3.67315 3.68633 3.70253 3.72015 3.73913 3.77772 3.79555 3.79808 3.80630 3.81574 3.82837 3.83390 3.86583 3.87523 3.88449 3.89050 3.89548 3.90458 3.91561 3.92177 3.93437 3.95000 3.97786 4.07260 4.24044 4.25634 4.38414 4.63655 4.65866 4.96021 4.97166 4.97684 4.98478 5.00674 5.01328 5.05737 5.07900 5.31403 5.34909 5.36100 5.38744 5.40641 5.44468 5.46788 5.52637 5.61987 5.62912 5.63582 5.64929 5.66559 5.67054 5.70595 5.76872 6.32077 6.32946 6.37735 6.40225 6.44155 6.45984 6.53476 6.63612 6.66534 14.55483 49.85227 49.86384 49.87933 49.89623 49.90901 49.91682 49.92694 49.95774 66.82685 66.83789 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.913936 -0.452394 -0.287745 -0.376724 -0.846673 0.508294 0.528937 0.298890 0.410498 -0.665829 0.280958 -0.672297 0.380957 0.373735 0.346274 -0.776372 0.444360 -0.696641 0.280862 -0.591144 0.329324 0.281697 -0.665158 0.318278 0.286996 -0.552905 0.350693 0.249193 -0.00000 3.4661 0.7250 1.7291 3.9407 -71.6877 -63.8406 -77.3542 -1.9094 0.1539 -6.5072 -0.7268 7.1202 -6.3934 -1.9094 0.1539 -6.5072 8.9098 -44.9545 -11.8186 22.9461 53.7427 -7.2488 21.4554 -4.1999 35.9831 1.9133 -1695.9631 -1133.8565 -591.0043 -3.8503 -71.8092 -24.0024 -57.7353 1.7834 -19.5877 -406.2409 -346.9515 -285.4525 -49.3924 81.4153 36.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5151002 RMSD=2.385e-09 PG=C01 [X(B1F3H16O8)] 0 0.4605496768 -1.7920950863 -0.0166174905 0 -0.549640289 -1.0209577777 -0.6807651091 0 0.0222680601 -3.0605118443 0.235240637 0 1.6327349704 -1.7364731103 -0.7912975553 0 0.7750901492 -1.1230289599 1.3029052622 0 1.0078028036 -0.1264817873 1.2139746639 0 0.0464923391 -1.2438357393 2.0026513731 0 -1.2184277586 3.4616305976 1.3154024807 0 -0.8452910102 2.3792597455 -2.2145574621 0 -1.1993694703 -1.2250554589 2.9322427334 0 -1.6130104261 -2.0710234468 3.1303143358 0 1.3298486375 1.3343052849 0.958881159 0 0.5242520678 1.8857526716 0.8713995562 0 -1.8337936592 -0.705845054 2.3751366511 0 1.8269628593 1.3969196221 0.1243714911 0 -1.0960447623 2.6788667161 0.7689924758 0 -1.2540345544 2.9537075619 -0.174341492 0 -1.3102634453 3.1589166847 -1.8186674687 0 -2.1143174823 3.2944269508 -2.327558513 0 0.0060312581 0.9770939421 -2.6373719728 0 0.9623653349 1.0250136244 -2.4727529344 0 -0.2791627183 0.1961048587 -2.1385363782 0 2.599841406 0.7031962685 -1.486220235 0 3.5030148702 0.8341157135 -1.7910386799 0 2.4879599361 -0.2513539325 -1.3190644274 0 -2.4615435824 0.2157926404 1.0737895853 0 -2.1102282053 1.1254790931 1.0491957232 0 -2.063322816 -0.2186915827 0.3053102098 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4606,-1.7921,-.0166;-.5496,-1.021,-.6808;.0223,-3.0605,.2352;1.6327,-1.7365,-.7913;.7751,-1.123,1.3029;1.0078,-.1265,1.214;.0465,-1.2438,2.0027;-1.2184,3.4616,1.3154;-.8453,2.3793,-2.2146;-1.1994,-1.2251,2.9322;-1.613,-2.071,3.1303;1.3298,1.3343,.9589;.5243,1.8858,.8714;-1.8338,-.7058,2.3751;1.827,1.3969,.1244;-1.096,2.6789,.769;-1.254,2.9537,-.1743;-1.3103,3.1589,-1.8187;-2.1143,3.2944,-2.3276;.006,.9771,-2.6374;.9624,1.025,-2.4728;-.2792,.1961,-2.1385;2.5998,.7032,-1.4862;3.503,.8341,-1.791;2.488,-.2514,-1.3191;-2.4615,.2158,1.0738;-2.1102,1.1255,1.0492;-2.0633,-.2187,.3053; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 949.2151900639 28 28 28 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) -0.0299932623 0.000000 1.433956 0.000000 1.365432 2.307797 0.000000 1.406144 2.299335 2.323890 0.000000 1.512523 2.387525 2.336769 2.344686 0.000000 2.141988 2.610700 3.246187 2.646456 1.027215 0.000000 2.132951 2.757857 2.534687 3.250386 1.017396 1.671708 0.000000 5.674053 4.952329 6.726397 6.291867 4.999337 4.223854 4.920747 0.000000 4.892480 3.741845 6.028705 5.010543 5.221514 4.633307 5.630892 3.710980 0.000000 3.431128 3.676633 3.483550 4.706072 2.561960 3.005149 1.554562 4.957778 6.293331 0.000000 3.778972 4.093619 3.469103 5.101551 3.152958 3.784476 2.170210 5.836083 6.997290 0.962285 0.000000 3.388459 3.430478 4.641965 3.547470 2.542558 1.517460 3.063212 3.338612 3.986712 4.103831 4.997180 0.000000 3.784071 3.465750 5.012207 4.136885 3.049899 2.097681 3.361891 2.391122 3.412086 4.110362 5.032560 0.980170 0.000000 3.487755 3.329697 3.683555 4.806799 2.851315 3.123881 1.990893 4.343911 5.617856 0.991181 1.575675 4.022018 3.812871 0.000000 3.472287 3.484626 4.810188 3.270218 2.974142 2.044263 3.697513 3.867298 3.684633 4.890560 5.735481 0.973370 1.579261 4.784214 0.000000 4.798924 4.011117 5.871625 5.419960 4.270904 3.534708 4.267892 0.962424 3.009022 4.464408 5.329592 2.780083 1.806898 3.818409 3.256209 0.000000 5.048497 4.068243 6.161781 5.541829 4.787420 4.065821 4.904084 1.574354 2.158597 5.207294 6.024744 3.253169 2.323016 4.497587 3.464876 0.995177 0.000000 5.558388 4.398263 6.683971 5.803583 5.694557 5.036288 5.985607 3.149994 0.990350 6.465497 7.206688 4.244311 3.496120 5.726994 4.089281 2.640515 1.658035 0.000000 6.151674 4.876750 7.177617 6.458363 6.406470 5.830327 6.634429 3.755228 1.568671 6.994881 7.669925 5.148305 4.379469 6.180308 5.014597 3.317291 2.343613 0.961164 0.000000 3.839707 2.851191 4.955242 3.663004 4.530756 4.129685 5.144316 4.826660 1.693987 6.109260 6.721497 3.848783 3.661378 5.598436 3.334557 3.964079 3.400189 2.676427 3.156247 0.000000 3.771011 3.111813 4.990845 3.301893 4.347960 3.862637 5.100563 5.004306 2.273383 6.240984 6.900172 3.465086 3.480829 5.858021 2.762408 4.181052 3.730279 3.185312 3.825872 0.971581 0.000000 3.000442 1.918201 4.041192 3.034018 3.833417 3.605506 4.396466 4.845160 2.256645 5.345959 5.888956 3.671296 3.544023 4.858357 3.316395 3.909620 3.523182 3.153369 3.605984 0.969596 1.529765 0.000000 3.600386 3.679769 4.875737 2.714811 3.800531 3.242531 4.741598 5.480623 3.899821 6.137994 6.837895 2.826606 3.356320 6.045874 1.916403 4.759079 4.651686 4.629255 5.444779 2.850968 1.938593 2.995217 0.000000 4.393421 4.593258 5.602636 3.332470 4.565575 4.022305 5.536923 6.232642 4.634070 6.975815 7.670284 3.540466 4.131289 6.943344 2.606664 5.577474 5.453063 5.345382 6.155925 3.600780 2.637437 3.851322 0.962173 0.000000 2.860182 3.197926 4.048070 1.793189 3.250918 2.936451 4.240233 5.870603 4.339654 5.711226 6.318712 3.007420 3.636139 5.703616 2.288500 5.078510 5.058195 5.128942 5.896658 3.067081 2.299467 2.920397 0.975512 1.559276 0.000000 3.709344 2.874611 4.196029 4.904387 3.510090 3.489007 3.046891 3.484132 4.255125 2.668890 3.190428 3.954609 3.427055 1.713765 4.548378 2.832706 3.242235 4.284126 4.600839 4.521197 4.995594 3.883582 5.692875 6.645715 5.517387 0.000000 4.032009 3.167868 4.767870 5.058454 3.666772 3.364027 3.342779 2.514712 3.718080 3.146513 3.846545 3.447592 2.747747 2.277780 4.053450 1.876192 2.360621 3.605475 4.013330 4.253393 4.674938 3.791856 5.365763 6.297644 5.352351 0.975478 0.000000 2.991516 1.976666 3.525697 4.143314 3.141594 3.204058 2.895377 3.908824 3.818728 2.942781 3.408015 3.788478 3.383000 2.138734 4.216309 3.089737 3.308947 4.060372 4.390512 3.790977 4.291763 3.054123 5.079819 6.040463 4.832581 0.968461 1.536997 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.676,-.8112,-.4208;-.5953,-.2849,-1.2027;-2.8701,-.6478,-1.0625;-1.3761,-2.1482,-.1048;-1.727,-.0527,.8867;-.829,-.0305,1.385;-2.0905,.8929,.793;2.4916,2.5799,1.4029;3.1394,-.1708,-1.0024;-2.3898,2.3998,.5552;-3.189,2.6173,.0653;.5469,-.0617,2.0243;1.1478,.6181,1.6534;-1.6155,2.6517,-.0099;.943,-.9347,1.8557;2.0437,1.9521,.8272;2.7378,1.5491,.2387;3.6859,.6159,-.7509;4.1154,.9273,-1.5524;2.0211,-1.4162,-1.2628;1.8988,-2.0091,-.5029;1.1279,-1.0897,-1.4519;1.0068,-2.6858,1.0797;1.1801,-3.5116,1.5421;.0984,-2.738,.7279;-.1422,2.5351,-.8775;.6385,2.4879,-.2945;-.2056,1.6519,-1.2696; 0.6282254 0.4865480 0.3661363 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= 612 RedAO= T EigKep= 3.42D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 669 669 669 669 669 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521591846211 -936.562274821315 -0.040682975104 -936.562477459139 -0.000202637824 -936.562758175480 -0.000280716341 -936.562775519535 -0.000017344055 -936.562776799738 -0.000001280203 -936.562776895910 -0.000000096172 -936.562776909177 -0.000000013267 -936.562776909234 -0.000000000056 -936.562776909304 -0.000000000070 -936.562776909 10 9.335111422511e+02 -4.119505057587e+03 1.300245941625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2529.800S Fri May 5 11:00:33 2023 -24.65865 -24.65777 -24.64222 -19.17305 -19.16627 -19.15502 -19.14730 -19.14369 -19.13915 -19.13290 -19.13109 -6.86568 -1.20971 -1.16907 -1.16352 -1.07454 -1.05512 -1.04718 -1.03747 -1.03079 -1.02507 -1.01616 -1.01428 -0.60009 -0.59535 -0.58172 -0.57176 -0.56111 -0.55895 -0.55095 -0.54972 -0.54234 -0.52791 -0.51423 -0.50143 -0.45872 -0.45333 -0.44694 -0.43275 -0.42705 -0.41931 -0.41439 -0.40989 -0.40648 -0.39352 -0.39250 -0.38281 -0.37974 -0.37524 -0.35988 -0.35307 -0.34667 -0.34284 -0.33930 -0.32938 -0.32826 -0.02015 0.00119 0.01099 0.02918 0.04504 0.04902 0.06338 0.07025 0.08075 0.09329 0.09844 0.10328 0.11574 0.12074 0.12957 0.13323 0.13886 0.14621 0.15117 0.15538 0.16118 0.16189 0.17024 0.17786 0.18403 0.18824 0.19870 0.19971 0.20453 0.20772 0.21191 0.21610 0.22655 0.23251 0.23445 0.23844 0.24283 0.25053 0.25429 0.26121 0.26268 0.26569 0.27480 0.27964 0.28211 0.28382 0.28588 0.29185 0.29845 0.30746 0.30912 0.31404 0.33258 0.34185 0.35516 0.36221 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5.72981 5.75124 5.76112 5.76374 5.78203 5.78913 5.82221 5.85050 5.87612 5.88977 5.91032 6.09061 6.42222 6.47378 6.49347 6.52559 6.55893 6.61690 6.64448 6.64923 6.65543 6.66706 6.67737 6.71727 6.74873 6.76752 6.77494 6.79464 6.86744 6.89501 6.90505 6.91638 6.94156 6.94634 6.96166 6.97619 6.99428 6.99974 7.00449 7.01360 7.02503 7.03629 7.06191 7.07382 7.09587 7.10747 7.13701 7.13929 7.19056 7.23878 7.33072 7.36862 7.43282 7.46274 7.48718 7.65269 8.01119 8.04788 14.32396 14.35273 14.36775 14.36938 14.37751 14.37953 14.39253 14.40167 14.40619 14.41013 14.41772 14.42059 14.42613 14.43609 14.43747 14.44249 14.44766 14.45809 14.46732 14.47668 14.48297 14.48722 14.50408 14.59606 14.65245 14.65428 14.66066 14.67060 14.67137 14.69067 14.70687 14.78763 14.93585 15.01669 15.02431 15.03293 15.04220 15.04384 15.08337 15.08988 16.02355 19.33562 19.35343 19.36633 19.37544 19.37762 19.39665 19.41638 19.44227 19.45490 19.47236 19.52482 19.58125 19.60425 19.62726 19.63612 49.99107 49.99759 50.00566 50.01390 50.03739 50.04560 50.06682 50.10272 66.99210 67.06101 67.09167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.060349 -0.425797 -0.344521 -0.385376 -1.010232 0.618901 0.541648 0.253743 0.471142 -0.687771 0.228904 -0.714922 0.401984 0.442743 0.309339 -0.741222 0.487916 -0.719201 0.235923 -0.629476 0.316547 0.293938 -0.621857 0.280047 0.338668 -0.653501 0.363651 0.288433 -0.00000 3.4121 0.8042 1.7909 3.9366 -71.0250 -63.4776 -76.4930 -2.0576 0.0221 -6.1375 -0.6931 6.8543 -6.1611 -2.0576 0.0221 -6.1375 9.9554 -42.2637 -11.0617 22.2262 52.0234 -6.3940 20.5704 -3.7624 35.0290 1.6133 -1683.0333 -1131.5402 -584.9199 -3.9125 -70.7104 -24.1278 -56.0954 1.1062 -18.1991 -405.1221 -346.0001 -283.0329 -46.6802 79.3243 34.5518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5627769 RMSD=3.047e-09 Dipole=0.1114116,1.5446608,0.0184665 Quadrupole=5.0411376,-2.396001,-2.6451367,-0.4938875,-4.5114696,-2.6642141 PG=C01 [X(B1F3H16O8)] 0 0.4605496768 -1.7920950863 -0.0166174905 0 -0.549640289 -1.0209577777 -0.6807651091 0 0.0222680601 -3.0605118443 0.235240637 0 1.6327349704 -1.7364731103 -0.7912975553 0 0.7750901492 -1.1230289599 1.3029052622 0 1.0078028036 -0.1264817873 1.2139746639 0 0.0464923391 -1.2438357393 2.0026513731 0 -1.2184277586 3.4616305976 1.3154024807 0 -0.8452910102 2.3792597455 -2.2145574621 0 -1.1993694703 -1.2250554589 2.9322427334 0 -1.6130104261 -2.0710234468 3.1303143358 0 1.3298486375 1.3343052849 0.958881159 0 0.5242520678 1.8857526716 0.8713995562 0 -1.8337936592 -0.705845054 2.3751366511 0 1.8269628593 1.3969196221 0.1243714911 0 -1.0960447623 2.6788667161 0.7689924758 0 -1.2540345544 2.9537075619 -0.174341492 0 -1.3102634453 3.1589166847 -1.8186674687 0 -2.1143174823 3.2944269508 -2.327558513 0 0.0060312581 0.9770939421 -2.6373719728 0 0.9623653349 1.0250136244 -2.4727529344 0 -0.2791627183 0.1961048587 -2.1385363782 0 2.599841406 0.7031962685 -1.486220235 0 3.5030148702 0.8341157135 -1.7910386799 0 2.4879599361 -0.2513539325 -1.3190644274 0 -2.4615435824 0.2157926404 1.0737895853 0 -2.1102282053 1.1254790931 1.0491957232 0 -2.063322816 -0.2186915827 0.3053102098