Gaussian 16 GINC-CIBELES2-055 LAMSABHI Optimization 8h2O-BF3/ CONF179 water 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 scrf=(smd,Solvent=Water) 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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8754,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.9169,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4032,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7121,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084112/Gau-15712.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084112/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF179 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.3962 1.3898 1.3921 1.4984 1.0588 1.03 1.4179 1.4999 0.9632 0.9625 0.9637 0.9876 0.9845 0.9849 1.7356 1.703 1.7588 0.9844 1.6833 1.7568 0.9765 1.8336 0.9925 0.9629 1.7272 0.9628 0.9631 0.9628 0.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 109.1746 110.6374 109.8975 110.3531 108.7745 107.9741 117.7575 116.2133 108.762 107.2966 104.8192 105.1111 104.7267 108.3518 104.3895 104.6287 102.4179 98.0049 99.8608 103.7736 98.0762 98.0508 118.8897 110.7724 106.3311 100.2788 118.2823 103.0767 102.3613 103.8498 110.1898 115.8204 105.2981 118.975 97.7134 106.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 5 5 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 26 4 2 2 2 1 1 1 1 1 4 2 2 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7741 169.7484 174.0286 179.4959 177.5133 170.7503 170.6559 168.5577 179.8771 182.095 184.0155 184.155 174.936 172.0908 172.9087 183.8029 185.4218 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 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 27 -108.5696 23.0549 131.9604 -96.4151 12.1931 143.8176 166.7343 -82.1699 -58.409 52.6868 93.1612 -18.2157 -41.9284 -153.3054 58.6443 -161.6592 -44.4911 170.569 -49.7345 67.4336 -77.6089 169.5658 25.0572 33.6263 -79.1989 136.2924 -1.535 105.5645 -111.4383 -4.3388 -3.4335 101.5862 -107.0836 -2.0639 7.0859 131.4163 -104.5052 113.1027 -122.5669 1.5117 0.7062 -138.8909 108.5815 -99.6786 120.7244 8.1968 8.9607 -102.1621 134.9556 109.8393 -1.2835 -124.1657 -135.8982 112.979 -9.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 941.3396842298 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 36 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00176 0.00261 0.00305 0.00331 0.00469 0.00519 0.00605 0.00753 0.01093 0.01285 0.01473 0.01735 0.01817 0.02029 0.02184 0.02422 0.02877 0.03089 0.03377 0.03581 0.03967 0.04064 0.04554 0.04739 0.05091 0.05268 0.05645 0.05829 0.05881 0.06059 0.06570 0.06656 0.06822 0.06959 0.07084 0.07255 0.07514 0.07878 0.08117 0.08245 0.08466 0.08673 0.09120 0.09738 0.10670 0.11121 0.11551 0.12101 0.12406 0.12952 0.14838 0.18495 0.20797 0.24888 0.26407 0.31202 0.33034 0.39158 0.41213 0.44270 0.46019 0.47691 0.48252 0.48421 0.48985 0.50035 0.50389 0.51497 0.53679 0.54653 0.54820 0.54926 0.54990 0.55084 0.56652 0.58241 0.81712 -2.16938765e-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 A51 A52 A53 A54 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 D51 D52 D53 D54 D55 2.65998 2.63676 2.68637 2.81230 1.97102 1.93880 2.78876 2.87734 1.83138 1.83200 1.82528 1.86481 1.85950 1.85797 3.35560 3.27936 3.40809 1.85856 3.30348 3.42489 1.84884 3.47738 1.86989 1.82420 3.36343 1.83321 1.82510 1.82345 1.85935 1.92283 1.91472 1.90135 1.90635 1.91756 1.90088 2.06290 2.04034 1.90877 1.91959 1.85995 1.84897 1.83218 1.82079 1.83728 1.80335 1.81601 1.71724 1.66654 1.82697 1.69165 1.69076 2.08262 1.90739 1.85944 1.74630 2.09341 1.60138 1.94043 1.82832 1.50942 2.12462 1.94211 2.19317 1.79009 1.86600 3.18016 3.17607 2.95390 2.97060 2.89433 3.00298 2.99660 2.94095 2.88116 3.13456 3.16465 3.16194 3.17248 3.15062 3.02474 2.99510 3.23277 3.22246 -2.22304 0.11464 1.95229 -1.99322 -0.13510 2.20257 2.65650 -1.63909 -1.22707 0.76052 1.56295 -0.37051 -0.83359 -2.76705 1.19502 -2.82649 -0.56837 -3.04524 -0.78357 1.47456 -1.11446 -3.08065 0.66325 0.75958 -1.20661 2.53729 0.31171 2.13982 -1.56421 0.26390 0.02089 1.85403 -1.81197 0.02117 0.09218 2.25877 -1.82159 1.92183 -2.19477 0.00806 -0.25012 -2.49420 1.68622 -1.91927 2.11984 0.01707 -0.09372 -1.62110 2.32753 1.63327 0.10589 -2.22865 -2.64549 2.11031 -0.22423 -0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00008 0.00006 0.00001 -0.00024 0.00029 0.00004 -0.00080 -0.00025 0.00003 0.00001 -0.00000 0.00003 -0.00001 0.00005 0.00014 -0.00057 -0.00038 -0.00004 -0.00030 0.00042 0.00001 -0.00052 0.00003 -0.00000 -0.00048 -0.00000 -0.00000 -0.00001 0.00003 -0.00017 -0.00007 0.00023 0.00001 0.00009 -0.00010 -0.00016 0.00032 -0.00005 -0.00009 -0.00012 0.00014 0.00008 -0.00009 -0.00022 0.00013 -0.00005 -0.00016 -0.00059 0.00005 0.00053 -0.00024 -0.00016 -0.00024 0.00001 0.00033 0.00031 -0.00027 0.00032 -0.00001 0.00001 -0.00038 0.00033 0.00041 -0.00037 0.00003 0.00026 0.00024 -0.00020 -0.00014 0.00078 0.00006 -0.00018 0.00039 -0.00007 0.00011 0.00007 0.00009 -0.00043 -0.00068 -0.00037 -0.00015 0.00023 -0.00049 0.00044 0.00056 0.00045 0.00056 0.00044 0.00055 -0.00029 -0.00028 -0.00025 -0.00024 0.00008 0.00027 -0.00027 -0.00007 -0.00012 0.00017 0.00032 -0.00011 0.00018 0.00033 0.00033 0.00059 0.00055 0.00016 0.00042 0.00038 -0.00071 -0.00074 -0.00083 -0.00087 -0.00013 -0.00010 -0.00002 0.00001 -0.00026 -0.00050 -0.00004 -0.00016 -0.00039 0.00006 -0.00039 -0.00013 -0.00006 0.00012 0.00039 0.00046 -0.00040 -0.00038 -0.00083 -0.00056 -0.00055 -0.00099 -0.00004 -0.00002 -0.00047 -0.00002 -0.00002 0.00008 0.00014 -0.00007 -0.00001 -0.00004 0.00009 -0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00005 -0.00031 0.00029 0.00012 0.00005 0.00010 -0.00026 0.00001 0.00054 -0.00002 0.00000 0.00004 0.00002 0.00001 0.00002 0.00000 0.00014 0.00001 -0.00023 -0.00003 -0.00004 0.00015 0.00029 -0.00047 0.00013 0.00002 0.00008 -0.00016 -0.00004 0.00023 0.00024 -0.00013 0.00018 -0.00019 0.00006 -0.00009 -0.00024 0.00011 -0.00006 -0.00023 0.00004 0.00006 0.00014 0.00029 0.00004 0.00002 -0.00021 0.00002 -0.00003 0.00015 0.00015 -0.00007 -0.00001 0.00038 0.00044 -0.00016 -0.00112 0.00012 0.00057 -0.00066 0.00005 0.00004 0.00025 0.00004 -0.00027 0.00012 0.00075 -0.00057 0.00009 -0.00002 -0.00012 -0.00012 -0.00012 -0.00012 -0.00016 -0.00016 -0.00026 -0.00049 -0.00020 -0.00043 -0.00022 -0.00057 0.00002 -0.00033 0.00003 -0.00001 -0.00002 0.00012 0.00009 0.00008 -0.00010 -0.00023 0.00001 0.00029 0.00016 0.00040 -0.00005 -0.00006 0.00009 0.00008 -0.00059 -0.00068 -0.00082 -0.00091 0.00008 0.00006 0.00035 -0.00012 -0.00014 0.00015 0.00022 0.00014 0.00020 0.00025 0.00017 0.00023 0.00015 0.00033 0.00007 0.00026 0.00044 0.00018 0.00045 0.00062 0.00036 0.00006 0.00004 0.00009 -0.00010 0.00023 0.00004 -0.00084 -0.00015 -0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00000 -0.00017 -0.00027 -0.00025 0.00001 -0.00020 0.00016 0.00002 0.00002 0.00001 0.00000 -0.00044 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00006 -0.00001 -0.00001 0.00005 0.00005 0.00012 -0.00015 0.00009 -0.00006 -0.00004 -0.00002 0.00004 0.00015 0.00002 0.00001 0.00013 -0.00035 -0.00054 -0.00004 0.00029 -0.00012 -0.00022 -0.00047 0.00005 0.00039 0.00045 0.00002 0.00036 0.00001 -0.00020 -0.00036 0.00030 0.00057 -0.00022 -0.00004 0.00024 0.00062 0.00024 -0.00030 -0.00034 0.00018 0.00040 -0.00027 -0.00002 0.00015 0.00031 0.00013 -0.00070 -0.00056 0.00038 -0.00071 0.00032 -0.00051 0.00033 0.00044 0.00032 0.00044 0.00028 0.00039 -0.00055 -0.00077 -0.00045 -0.00067 -0.00015 -0.00030 -0.00025 -0.00040 -0.00009 0.00017 0.00031 0.00001 0.00027 0.00041 0.00024 0.00036 0.00056 0.00046 0.00058 0.00078 -0.00076 -0.00080 -0.00074 -0.00078 -0.00072 -0.00078 -0.00084 -0.00090 -0.00018 -0.00044 0.00030 -0.00027 -0.00053 0.00021 -0.00018 0.00000 0.00014 0.00038 0.00056 0.00069 -0.00025 -0.00005 -0.00076 -0.00030 -0.00011 -0.00082 0.00041 0.00061 -0.00010 2.66004 2.63679 2.68646 2.81220 1.97125 1.93884 2.78792 2.87719 1.83138 1.83204 1.82527 1.86483 1.85950 1.85797 3.35543 3.27909 3.40784 1.85857 3.30327 3.42505 1.84886 3.47740 1.86991 1.82420 3.36299 1.83323 1.82510 1.82346 1.85938 1.92280 1.91466 1.90135 1.90633 1.91762 1.90094 2.06302 2.04019 1.90886 1.91952 1.85991 1.84895 1.83222 1.82094 1.83730 1.80336 1.81613 1.71688 1.66601 1.82693 1.69195 1.69063 2.08239 1.90691 1.85949 1.74668 2.09386 1.60140 1.94079 1.82833 1.50922 2.12425 1.94241 2.19374 1.78987 1.86596 3.18041 3.17669 2.95414 2.97030 2.89399 3.00315 2.99700 2.94068 2.88114 3.13471 3.16497 3.16206 3.17178 3.15007 3.02512 2.99438 3.23310 3.22194 -2.22271 0.11507 1.95261 -1.99279 -0.13483 2.20296 2.65594 -1.63987 -1.22752 0.75985 1.56280 -0.37081 -0.83384 -2.76745 1.19493 -2.82633 -0.56806 -3.04522 -0.78330 1.47497 -1.11422 -3.08029 0.66381 0.76003 -1.20603 2.53807 0.31095 2.13902 -1.56495 0.26312 0.02017 1.85325 -1.81282 0.02026 0.09200 2.25833 -1.82129 1.92156 -2.19530 0.00827 -0.25029 -2.49420 1.68636 -1.91889 2.12039 0.01776 -0.09397 -1.62115 2.32678 1.63297 0.10579 -2.22947 -2.64509 2.11092 -0.22434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001765 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.604956e-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 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.4076 1.3953 1.4216 1.4882 1.043 1.026 1.4757 1.5226 0.9691 0.9695 0.9659 0.9868 0.984 0.9832 1.7757 1.7354 1.8035 0.9835 1.7481 1.8124 0.9784 1.8402 0.9895 0.9653 1.7799 0.9701 0.9658 0.9649 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 110.1698 109.7053 108.9395 109.2256 109.8682 108.9127 118.1954 116.9031 109.3647 109.9843 106.5673 105.9382 104.9759 104.3237 105.2681 103.3244 104.0496 98.3904 95.486 104.6777 96.9247 96.8732 119.3251 109.2852 106.5379 100.0553 119.9437 91.7524 111.1782 104.7548 86.4835 121.7316 111.2746 125.6596 102.5648 106.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 5 5 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 4 2 2 2 1 1 1 1 1 4 2 2 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9753 169.2458 170.2029 165.833 172.0579 171.6925 168.5038 165.0784 179.5973 181.3212 181.1656 181.7695 180.5174 173.3047 171.6063 185.2242 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 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 -127.3708 6.5682 111.8578 -114.2032 -7.7409 126.1981 152.206 -93.9131 -70.3061 43.5748 89.5505 -21.2288 -47.7611 -158.5403 68.4698 -161.9461 -32.565 -174.4791 -44.8951 84.486 -63.8539 -176.5082 38.0014 43.5205 -69.1338 145.3758 17.8597 122.6026 -89.6226 15.1204 1.1969 106.2281 -103.8184 1.2128 5.2817 129.418 -104.3695 110.1127 -125.7509 0.4616 -14.3306 -142.9071 96.613 -109.9658 121.4577 0.9778 -5.37 -92.8825 133.3579 93.5797 6.0673 -127.6923 -151.5757 120.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295047140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8755,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.917,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4031,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7122,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; 0.000000 1.396159 0.000000 1.389759 2.270525 0.000000 1.392123 2.292889 2.283691 0.000000 1.498384 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3.196659 4.334378 3.664735 1.735362 5.038041 3.877503 3.342558 2.805542 1.840150 2.740286 3.005938 3.387307 6.398022 6.062452 6.538190 0.000000 5.750424 5.354892 7.025677 6.068152 4.969970 4.880282 4.222959 5.114851 3.961040 3.362424 3.681939 5.101448 4.381176 2.388292 5.838294 4.647453 4.115242 3.494585 2.527348 3.289488 3.670321 3.733255 7.249928 6.966202 7.349410 0.964927 0.000000 4.739486 4.633760 6.066703 4.824012 3.957321 3.652506 3.460943 3.783340 3.474245 3.185666 3.617592 3.693217 2.899765 2.284437 4.349821 3.381350 3.079059 3.114538 2.267601 1.779851 2.182198 2.411418 5.724678 5.497360 5.797503 0.983923 1.565764 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:-1.3509,-1.3057,.1049;-.4459,-2.0889,.8458;-2.4838,-2.0542,-.2165;-1.7403,-.1718,.8687;-.6812,-.8417,-1.1405;-.6921,.179,-1.3549;.2525,-1.2201,-1.3341;-.399,1.0489,1.6516;1.2688,-1.4354,1.5279;1.6518,-1.7293,-1.6522;1.7927,-1.732,-2.6078;-.6732,1.6128,-1.7036;.1387,1.9679,-1.2758;2.283,-1.0645,-1.2871;-1.4224,1.9966,-1.1956;.4359,1.4097,1.9863;1.0112,.6158,2.0634;1.99,-.9,1.8925;2.5085,-.6182,1.1121;1.5767,2.3419,-.3035;1.1818,2.1295,.5786;1.8887,3.254,-.2524;-2.821,2.2893,-.0952;-2.6711,1.4499,.3673;-2.6146,2.9703,.5578;3.1937,.1327,-.4218;4.1287,.288,-.6029;2.7475,1.0092,-.4488; 0.6062960 0.5005214 0.4011581 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= 371 371 371 371 371 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= 1.59D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 4.14114994e+00 2.08582795e+00 -2.03466495e+00 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 -0.000576918 0.004697511 0.006498758 -0.008913622 0.002850570 -0.004790414 0.002631096 -0.010190043 0.002209382 0.006748931 0.004891666 -0.004941333 -0.001115894 0.000690645 0.001384904 -0.001332288 -0.003646041 -0.001278142 0.003276977 -0.001186592 -0.002287817 0.003129405 -0.002622161 0.000252892 0.001683085 -0.005052570 0.000321966 -0.001382594 -0.001477954 0.000408020 -0.000391945 -0.000030837 0.002919187 0.001728011 0.001448555 0.001551191 -0.000868817 0.001056553 0.000065824 -0.000857906 0.001321307 -0.001076966 0.000608886 0.000178269 0.000006192 0.000646173 0.002255491 -0.000970194 -0.001307155 -0.000734782 -0.000637774 -0.000700420 0.001917467 -0.002604534 -0.001036183 0.000840686 0.003300632 -0.000196123 -0.000543038 0.000921488 0.000052092 0.000414827 -0.000308860 0.000095082 0.002530285 0.000786778 0.001243784 0.000466684 0.002453933 -0.000267792 -0.004496807 -0.001522195 -0.001337088 0.003605442 -0.002052877 -0.000466300 -0.001716689 -0.001437874 -0.002439046 0.001222106 0.000756174 0.001346568 0.001309448 0.000071659 0.010190043 0.002675619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559119634189 -936.559122149602 -0.000002515412 -936.559122146542 0.000000003060 -936.559122179794 -0.000000033252 -936.559122180037 -0.000000000242 -936.559122180057 -0.000000000020 -936.559122180 6 9.335180287251e+02 -4.129417736283e+03 1.304425364162e+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) PT27232.800S Fri May 5 10:47:58 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 1.118810 -0.471153 -0.430690 -0.500733 -1.039422 0.615672 0.584652 0.302455 0.308871 -0.753702 0.331609 -0.837970 0.416224 0.439832 0.445857 -0.715126 0.420018 -0.677187 0.375229 -0.755971 0.430340 0.350564 -0.583236 0.303002 0.305994 -0.724696 0.345803 0.394955 -0.00000 -24.66119 -24.65593 -24.64772 -19.16162 -19.13752 -19.13488 -19.13470 -19.13411 -19.12895 -19.12244 -19.12157 -6.87487 -1.21265 -1.17142 -1.16422 -1.06286 -1.03292 -1.02950 -1.02313 -1.01501 -1.01421 -1.00840 -0.99992 -0.59948 -0.58257 -0.55575 -0.55141 -0.54628 -0.54183 -0.53571 -0.53371 -0.52883 -0.52382 -0.51299 -0.50310 -0.44587 -0.43720 -0.43161 -0.42608 -0.42220 -0.41312 -0.40915 -0.40398 -0.40127 -0.39756 -0.39102 -0.38087 -0.37874 -0.36556 -0.34053 -0.33542 -0.33452 -0.32985 -0.32808 -0.32529 -0.31882 -0.00422 0.02100 0.02501 0.03369 0.05541 0.06386 0.08053 0.08072 0.08891 0.10794 0.11459 0.12430 0.12797 0.13412 0.14300 0.14500 0.14664 0.15978 0.16222 0.17286 0.17774 0.17964 0.18854 0.19511 0.20134 0.20475 0.20982 0.21598 0.21908 0.22148 0.22695 0.23193 0.23922 0.24265 0.24964 0.25789 0.26026 0.26429 0.26916 0.27161 0.27521 0.27626 0.28213 0.28613 0.29233 0.30075 0.30239 0.30777 0.31167 0.31841 0.33311 0.34765 0.35474 0.36222 0.37014 0.38275 0.39289 0.40219 0.41372 0.42874 0.44001 0.45589 0.46272 0.47232 0.49758 0.50407 0.51928 0.52184 0.53026 0.53553 0.54501 0.55080 0.55286 0.56281 0.56884 0.57777 0.58792 0.60323 0.60539 0.61292 0.63080 0.64928 0.66435 0.67106 0.68056 0.69630 0.73873 0.78249 0.92237 0.93617 0.94781 0.96149 0.96947 0.98356 0.98664 1.00456 1.01547 1.02340 1.03241 1.04448 1.04714 1.05907 1.06305 1.07095 1.07587 1.07863 1.08779 1.10484 1.11631 1.12461 1.14175 1.15243 1.15802 1.18023 1.24375 1.24895 1.26758 1.27420 1.27635 1.28697 1.30495 1.30935 1.31942 1.32804 1.33712 1.35043 1.35860 1.36085 1.37540 1.38566 1.39584 1.40544 1.41788 1.42180 1.43046 1.44207 1.44596 1.45294 1.46690 1.47413 1.49099 1.50188 1.50927 1.51546 1.52605 1.55187 1.55821 1.58636 1.60358 1.61245 1.62511 1.63907 1.65535 1.66215 1.70270 1.70465 1.72358 1.73173 1.74536 1.75671 1.78703 1.79884 1.83697 1.85991 1.88335 1.98236 2.01780 2.01918 2.03680 2.04979 2.06724 2.10607 2.13480 2.16511 2.18642 2.22157 2.22705 2.26206 2.28994 2.31709 2.32956 2.33706 2.34071 2.36800 2.39031 2.42653 2.45621 2.48877 2.55163 2.58550 2.60652 2.60865 2.66643 2.69313 2.70029 2.71189 2.73612 2.74488 2.77800 2.80297 2.82645 2.83495 2.85961 2.90539 3.07147 3.09143 3.09476 3.10884 3.11073 3.11910 3.13099 3.14220 3.14992 3.15570 3.17567 3.18331 3.19185 3.20899 3.23505 3.26163 3.29602 3.30357 3.30884 3.32643 3.33724 3.34499 3.37003 3.48388 3.62706 3.67732 3.68661 3.70127 3.71911 3.72335 3.75056 3.77612 3.79018 3.79954 3.80535 3.82529 3.83391 3.84622 3.88220 3.89095 3.90014 3.91064 3.92340 3.93035 3.93367 3.94487 3.95458 3.95980 3.97168 4.08974 4.22725 4.24091 4.36800 4.64475 4.64970 4.99647 5.00460 5.01274 5.01647 5.03770 5.07176 5.07885 5.08432 5.35988 5.37906 5.38746 5.41509 5.44369 5.46297 5.49450 5.58159 5.61958 5.64652 5.65573 5.67104 5.70029 5.71122 5.71618 5.80581 6.32470 6.33677 6.34249 6.40862 6.43751 6.44347 6.49533 6.62086 6.65190 14.54728 49.86922 49.87698 49.91321 49.91569 49.92749 49.93810 49.95802 49.97572 66.82393 66.84082 66.84766 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 1.156280 -0.489091 -0.390472 -0.507140 -1.026227 0.600821 0.600952 0.316451 0.309929 -0.755965 0.339488 -0.806780 0.412445 0.432697 0.418483 -0.706481 0.384309 -0.703259 0.387785 -0.735846 0.399582 0.354240 -0.627172 0.312899 0.312642 -0.747141 0.366138 0.390433 -0.00000 3.44573693e+00 3.15607060e+00 -1.74943925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7582 8.0219 -4.4466 12.6819 -70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202 6.0778 2.0834 -8.1613 1.1953 -19.2862 8.8202 128.0421 87.9856 -45.5623 28.6531 40.1756 -20.5568 2.7824 -23.7771 0.6075 -4.3917 -1388.9518 -1055.3204 -760.6506 89.0926 -161.9048 40.4499 27.7799 -122.4787 55.9462 -477.1418 -387.3916 -348.4739 50.4092 -64.2874 -7.8430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5591222 6.895E-9 1.512E-5 -0.282575,2.7044406,-2.4218656,-0.42878,-16.4751386,0.984033 C01 [X(B1F3H16O8)] -1.5089639 4.1919191 2.2461666 -0.000008576 -0.000030383 0.000025945 0.000007389 0.000010234 0.000006732 0.000020183 0.000011894 0.000001173 0.000012326 0.000020457 -0.000022672 0.000023188 0.000013328 0.000003901 -0.000003486 0.000028254 0.000013021 -0.000022284 -0.000021046 -0.000016485 0.000001028 0.000004506 0.000001704 0.000002094 -0.000002931 -0.000001331 0.000005463 -0.000019104 -0.000023911 -0.000000978 0.000000263 -0.000008215 0.000006295 -0.000029537 -0.000025836 -0.000024992 0.000002407 -0.000000488 -0.000005173 0.000000644 0.000008917 -0.000023499 0.000011627 0.000048563 0.000026541 0.000001528 -0.000007936 -0.000015774 0.000000954 0.000017915 0.000003500 -0.000001956 -0.000025214 0.000016255 -0.000020010 -0.000010464 -0.000031936 0.000002881 -0.000014040 -0.000002504 0.000011882 0.000014138 0.000004655 -0.000005491 0.000005360 -0.000000201 0.000021952 0.000002615 0.000013293 0.000001197 0.000009307 0.000004903 0.000012839 0.000001964 -0.000011917 -0.000002668 -0.000015269 -0.000007580 -0.000015162 0.000008687 0.000011788 -0.000008561 0.000001918 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:.6079,-1.698,-.3229;-.623,-1.9576,-.9544;1.3279,-2.883,-.1669;1.3673,-.7887,-1.1085;.3481,-1.0852,1.0082;.8267,-.1877,1.2394;-.6299,-1.0379,1.3146;.6168,.9451,-1.6854;-1.9435,-.5808,-1.3937;-2.0671,-.9173,1.8028;-2.0899,-.9303,2.7683;1.4737,1.0841,1.6156;.857,1.785,1.3046;-2.3804,-.0203,1.5363;2.255,1.1446,1.0218;-.0078,1.6541,-1.901;-.8765,1.1933,-1.9179;-2.3936,.2386,-1.6504;-2.6486,.6571,-.8036;-.3701,2.813,.536;-.2062,2.5176,-.3941;-.2562,3.7715,.544;3.5118,.8879,-.2459;2.961,.2318,-.7013;3.5535,1.6379,-.8529;-2.7656,1.5132,.8211;-3.513,2.0419,1.1258;-1.9815,2.1074,.8068; Gaussian 16 GINC-CIBELES2-055 LAMSABHI Optimization 8h2O-BF3/ CONF179 water 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:.6079,-1.698,-.3229;-.623,-1.9576,-.9544;1.3279,-2.883,-.1669;1.3673,-.7887,-1.1085;.3481,-1.0852,1.0082;.8267,-.1877,1.2394;-.6299,-1.0379,1.3146;.6168,.9451,-1.6854;-1.9435,-.5808,-1.3937;-2.0671,-.9173,1.8028;-2.0899,-.9303,2.7683;1.4737,1.0841,1.6156;.857,1.785,1.3046;-2.3804,-.0203,1.5363;2.255,1.1446,1.0218;-.0078,1.6541,-1.901;-.8765,1.1933,-1.9179;-2.3936,.2386,-1.6504;-2.6486,.6571,-.8036;-.3701,2.813,.536;-.2062,2.5176,-.3941;-.2562,3.7715,.544;3.5118,.8879,-.2459;2.961,.2318,-.7013;3.5535,1.6379,-.8529;-2.7656,1.5132,.8211;-3.513,2.0419,1.1258;-1.9815,2.1074,.8068; Optimization 8h2O-BF3/ CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/water/CONF179/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 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 19 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 26 21 22 28 24 25 27 28 1.4076 1.3953 1.4216 1.4882 1.043 1.026 1.4757 1.5226 0.9691 0.9695 0.9659 0.9868 0.984 0.9832 1.7757 1.7354 1.8035 0.9835 1.7481 1.8124 0.9784 1.8402 0.9895 0.9653 1.7799 0.9701 0.9658 0.9649 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 14 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 19 27 28 27 28 28 110.1698 109.7053 108.9395 109.2256 109.8682 108.9127 118.1954 116.9031 109.3647 109.9843 106.5673 105.9382 104.9759 104.3237 105.2681 103.3244 104.0496 98.3904 95.486 104.6777 96.9247 96.8732 119.3251 109.2852 106.5379 100.0553 119.9437 91.7524 111.1782 104.7548 86.4835 121.7316 111.2746 125.6596 102.5648 106.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A51 A52 A53 A54 5 5 12 10 12 16 18 16 20 5 5 12 10 12 16 18 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 26 20 26 12 10 20 26 23 18 26 20 26 4 2 2 2 1 1 1 1 1 4 2 2 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.2098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9753 169.2458 170.2029 165.833 172.0579 171.6925 168.5038 165.0784 179.5973 181.3212 181.1656 181.7695 180.5174 173.3047 171.6063 185.2242 184.6331 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 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 9 9 9 17 17 17 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 27 28 19 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 28 14 27 28 14 19 27 14 19 27 14 19 27 -127.3708 6.5682 111.8578 -114.2032 -7.7409 126.1981 152.206 -93.9131 -70.3061 43.5748 89.5505 -21.2288 -47.7611 -158.5403 68.4698 -161.9461 -32.565 -174.4791 -44.8951 84.486 -63.8539 -176.5082 38.0014 43.5205 -69.1338 145.3758 17.8597 122.6026 -89.6226 15.1204 1.1969 106.2281 -103.8184 1.2128 5.2817 129.418 -104.3695 110.1127 -125.7509 0.4616 -14.3306 -142.9071 96.613 -109.9658 121.4577 0.9778 -5.37 -92.8825 133.3579 93.5797 6.0673 -127.6923 -151.5757 120.9119 -12.8477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00078 0.00141 0.00177 0.00182 0.00247 0.00357 0.00366 0.00427 0.00443 0.00504 0.00557 0.00594 0.00671 0.00718 0.00792 0.00878 0.00941 0.01051 0.01065 0.01094 0.01190 0.01232 0.01289 0.01362 0.01395 0.01518 0.01603 0.01644 0.01683 0.01901 0.02000 0.02051 0.02199 0.02309 0.02343 0.02544 0.03122 0.03172 0.03746 0.03876 0.04213 0.04495 0.04782 0.05554 0.05910 0.06505 0.06626 0.07430 0.07970 0.08531 0.09711 0.10466 0.14546 0.18494 0.19751 0.25870 0.27933 0.28663 0.33628 0.34223 0.39173 0.41464 0.42554 0.43268 0.44445 0.45158 0.45655 0.47111 0.49067 0.50124 0.50445 0.50698 0.52425 0.52602 0.52615 0.52814 0.63200 Angle between quadratic step and forces= 68.26 degrees. 1 2 3 0.00172673 0.00000322 0.00000000 0.00000257 0.00000123 0.00000123 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 A51 A52 A53 A54 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 D51 D52 D53 D54 D55 2.65998 2.63676 2.68637 2.81230 1.97102 1.93880 2.78876 2.87734 1.83138 1.83200 1.82528 1.86481 1.85950 1.85797 3.35560 3.27936 3.40809 1.85856 3.30348 3.42489 1.84884 3.47738 1.86989 1.82420 3.36343 1.83321 1.82510 1.82345 1.85935 1.92283 1.91472 1.90135 1.90635 1.91756 1.90088 2.06290 2.04034 1.90877 1.91959 1.85995 1.84897 1.83218 1.82079 1.83728 1.80335 1.81601 1.71724 1.66654 1.82697 1.69165 1.69076 2.08262 1.90739 1.85944 1.74630 2.09341 1.60138 1.94043 1.82832 1.50942 2.12462 1.94211 2.19317 1.79009 1.86600 3.18016 3.17607 2.95390 2.97060 2.89433 3.00298 2.99660 2.94095 2.88116 3.13456 3.16465 3.16194 3.17248 3.15062 3.02474 2.99510 3.23277 3.22246 -2.22304 0.11464 1.95229 -1.99322 -0.13510 2.20257 2.65650 -1.63909 -1.22707 0.76052 1.56295 -0.37051 -0.83359 -2.76705 1.19502 -2.82649 -0.56837 -3.04524 -0.78357 1.47456 -1.11446 -3.08065 0.66325 0.75958 -1.20661 2.53729 0.31171 2.13982 -1.56421 0.26390 0.02089 1.85403 -1.81197 0.02117 0.09218 2.25877 -1.82159 1.92183 -2.19477 0.00806 -0.25012 -2.49420 1.68622 -1.91927 2.11984 0.01707 -0.09372 -1.62110 2.32753 1.63327 0.10589 -2.22865 -2.64549 2.11031 -0.22423 -0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00017 -0.00017 0.00050 0.00000 -0.00195 0.00005 0.00001 0.00000 0.00000 0.00008 0.00012 -0.00013 -0.00123 -0.00040 0.00146 0.00004 0.00051 -0.00033 -0.00010 0.00167 -0.00007 -0.00001 -0.00056 -0.00000 0.00001 0.00001 0.00001 0.00011 -0.00011 -0.00008 -0.00010 0.00008 0.00011 0.00012 -0.00057 -0.00012 -0.00033 -0.00059 -0.00009 0.00059 0.00058 0.00001 -0.00007 0.00028 -0.00064 0.00062 -0.00003 0.00014 0.00007 -0.00131 -0.00321 0.00015 0.00129 0.00328 0.00008 0.00090 -0.00002 -0.00113 -0.00324 0.00127 0.00346 0.00010 0.00000 -0.00000 0.00048 0.00137 -0.00022 -0.00082 -0.00001 0.00017 -0.00104 0.00037 0.00064 0.00085 0.00061 -0.00129 -0.00055 0.00106 -0.00074 0.00053 0.00089 0.00080 0.00005 0.00067 -0.00008 0.00069 -0.00007 -0.00150 -0.00225 -0.00233 -0.00309 -0.00111 -0.00164 -0.00048 -0.00100 0.00116 0.00311 0.00160 0.00082 0.00277 0.00126 0.00047 0.00077 0.00153 0.00153 0.00183 0.00259 -0.00070 -0.00078 -0.00132 -0.00140 -0.00117 -0.00110 -0.00145 -0.00139 -0.00166 -0.00312 0.00157 -0.00193 -0.00340 0.00130 -0.00027 0.00315 0.00089 -0.00085 0.00257 0.00031 -0.00145 -0.00033 -0.00453 -0.00147 -0.00035 -0.00455 0.00100 0.00212 -0.00208 0.00006 0.00001 0.00017 -0.00017 0.00050 0.00000 -0.00195 0.00005 0.00001 0.00000 0.00000 0.00008 0.00012 -0.00013 -0.00123 -0.00040 0.00146 0.00004 0.00051 -0.00033 -0.00010 0.00167 -0.00007 -0.00001 -0.00056 -0.00000 0.00001 0.00001 0.00001 0.00011 -0.00011 -0.00008 -0.00010 0.00008 0.00011 0.00012 -0.00057 -0.00012 -0.00033 -0.00059 -0.00009 0.00059 0.00058 0.00001 -0.00007 0.00028 -0.00064 0.00062 -0.00003 0.00014 0.00007 -0.00130 -0.00321 0.00015 0.00129 0.00328 0.00008 0.00090 -0.00002 -0.00112 -0.00323 0.00127 0.00346 0.00010 -0.00000 -0.00001 0.00048 0.00137 -0.00022 -0.00082 -0.00001 0.00017 -0.00104 0.00037 0.00064 0.00085 0.00061 -0.00129 -0.00055 0.00106 -0.00074 0.00053 0.00089 0.00080 0.00005 0.00067 -0.00008 0.00069 -0.00007 -0.00150 -0.00225 -0.00233 -0.00309 -0.00111 -0.00164 -0.00048 -0.00100 0.00116 0.00311 0.00160 0.00082 0.00278 0.00126 0.00047 0.00077 0.00153 0.00153 0.00183 0.00259 -0.00070 -0.00078 -0.00132 -0.00140 -0.00117 -0.00110 -0.00145 -0.00139 -0.00166 -0.00312 0.00157 -0.00193 -0.00340 0.00130 -0.00027 0.00315 0.00089 -0.00085 0.00257 0.00031 -0.00145 -0.00033 -0.00453 -0.00147 -0.00035 -0.00455 0.00100 0.00212 -0.00208 2.66003 2.63677 2.68654 2.81213 1.97153 1.93881 2.78681 2.87739 1.83139 1.83201 1.82528 1.86490 1.85962 1.85784 3.35438 3.27896 3.40955 1.85860 3.30398 3.42455 1.84874 3.47905 1.86982 1.82419 3.36287 1.83321 1.82510 1.82346 1.85935 1.92293 1.91461 1.90127 1.90624 1.91765 1.90099 2.06302 2.03978 1.90865 1.91926 1.85936 1.84888 1.83276 1.82138 1.83728 1.80329 1.81629 1.71659 1.66716 1.82694 1.69180 1.69082 2.08131 1.90418 1.85958 1.74758 2.09669 1.60147 1.94133 1.82829 1.50830 2.12138 1.94338 2.19663 1.79019 1.86600 3.18016 3.17655 2.95526 2.97038 2.89351 3.00296 2.99677 2.93991 2.88153 3.13520 3.16550 3.16254 3.17118 3.15007 3.02580 2.99436 3.23330 3.22334 -2.22224 0.11468 1.95296 -1.99330 -0.13442 2.20250 2.65500 -1.64134 -1.22941 0.75743 1.56184 -0.37215 -0.83407 -2.76805 1.19618 -2.82338 -0.56677 -3.04441 -0.78079 1.47582 -1.11399 -3.07988 0.66478 0.76110 -1.20478 2.53987 0.31101 2.13904 -1.56553 0.26250 0.01972 1.85293 -1.81342 0.01978 0.09052 2.25565 -1.82002 1.91989 -2.19817 0.00935 -0.25039 -2.49105 1.68710 -1.92012 2.12241 0.01737 -0.09517 -1.62143 2.32301 1.63180 0.10554 -2.23320 -2.64449 2.11243 -0.22631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.009878 0.001727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.299775e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.9350143293 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) -0.0308627251 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407599 0.000000 1.395312 2.298401 0.000000 1.421565 2.313348 2.296529 0.000000 1.488205 2.357097 2.360738 2.367918 0.000000 2.183906 3.169641 3.081134 2.483127 1.043021 0.000000 2.156183 2.448302 3.071188 3.150005 1.025971 1.688242 0.000000 2.973728 3.240004 4.179245 1.975452 3.383761 3.143509 3.806205 0.000000 2.984045 1.957622 4.184181 3.329580 3.357844 3.842076 3.044646 2.994777 0.000000 3.504740 3.281655 4.389707 4.504143 2.548084 3.037064 1.522624 4.779098 3.216574 0.000000 4.174089 4.131047 4.910239 5.196399 3.011016 3.375795 2.063151 5.538927 4.179282 0.965894 0.000000 3.499707 4.500386 4.351664 3.307559 2.518300 1.475746 3.003147 3.413287 4.848245 4.071623 4.252794 0.000000 3.852534 4.615211 4.917022 3.564779 2.929910 1.973980 3.190527 3.115023 4.551952 4.012537 4.266042 0.984004 0.000000 3.898864 3.611773 4.984740 4.650935 2.976193 3.225185 2.036927 4.505029 3.015009 0.986816 1.558921 4.010045 3.713929 0.000000 3.549899 4.670331 4.300502 3.010647 2.933982 1.965306 3.629283 3.170530 5.141866 4.851984 5.121908 0.983196 1.563482 4.807150 0.000000 3.755817 3.784008 5.037461 2.913122 4.011658 3.735011 4.239595 0.969124 2.999773 4.956894 5.728600 3.858295 3.322807 4.499796 3.731266 0.000000 3.620442 3.304687 4.953977 3.101395 3.905531 3.844005 3.935546 1.531605 2.135528 4.440228 5.286075 4.245156 3.706697 3.958045 4.295391 0.983506 0.000000 3.810768 2.905630 5.078867 3.936238 4.041974 4.347743 3.678546 3.092482 0.969454 3.656112 4.580769 5.132083 4.657223 3.197231 5.437925 2.785439 1.812372 0.000000 4.047496 3.310901 5.361902 4.279141 3.911288 4.118847 3.381581 3.394662 1.541978 3.100003 3.948450 4.798799 4.243299 2.450696 5.254969 3.028571 2.160892 0.978366 0.000000 4.695006 5.004336 5.985076 4.323791 3.991752 3.306198 3.937403 3.065523 4.209143 4.289483 4.685418 2.748441 1.775708 3.615199 3.148030 2.722739 2.983496 3.937325 3.410878 0.000000 4.294132 4.529362 5.618881 3.730753 3.905592 3.324731 3.967501 2.194924 3.690150 4.481935 5.043522 2.985980 2.133730 3.859351 3.153943 1.748124 2.127198 3.399549 3.097484 0.989505 0.000000 5.604822 5.933158 6.877303 5.114930 4.916089 4.163123 4.885107 3.704171 5.054114 5.181610 5.515175 3.370894 2.400841 4.458144 3.665338 3.243979 3.618386 4.676063 4.152033 0.965326 1.566769 0.000000 3.889166 5.069075 4.358333 2.855495 3.933753 3.251545 4.826738 3.233618 5.764935 6.211251 6.615939 2.767234 3.202670 6.222481 1.803484 3.964077 4.705987 6.104781 6.189891 4.402967 4.062246 4.810097 0.000000 3.066752 4.207528 3.557359 1.935796 3.388807 2.915024 4.309383 2.640574 5.019375 5.733476 6.237060 2.882113 3.295905 5.796679 2.073800 3.503716 4.139035 5.438148 5.626660 4.391951 3.918013 4.942728 0.970095 0.000000 4.481761 5.511932 5.085519 3.276169 4.599249 3.891744 5.418373 3.129994 5.952443 6.721048 7.180319 3.275005 3.456546 6.608261 2.333206 3.712325 4.577864 6.161355 6.279346 4.324784 3.888416 4.584424 0.965801 1.533326 0.000000 4.795888 4.448465 6.087608 5.109106 4.059722 3.996534 3.363460 4.248049 3.156874 2.712733 3.196659 4.334378 3.664735 1.735362 5.038041 3.877503 3.342558 2.805542 1.840150 2.740286 3.005938 3.387307 6.398022 6.062452 6.538190 0.000000 5.750424 5.354892 7.025677 6.068152 4.969970 4.880282 4.222959 5.114851 3.961040 3.362424 3.681939 5.101448 4.381176 2.388292 5.838294 4.647453 4.115242 3.494585 2.527348 3.289488 3.670321 3.733255 7.249928 6.966202 7.349410 0.964927 0.000000 4.739486 4.633760 6.066703 4.824012 3.957321 3.652506 3.460943 3.783340 3.474245 3.185666 3.617592 3.693217 2.899765 2.284437 4.349821 3.381350 3.079059 3.114538 2.267601 1.779851 2.182198 2.411418 5.724678 5.497360 5.797503 0.983923 1.565764 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:-1.3509,-1.3057,.1049;-.4459,-2.0889,.8458;-2.4838,-2.0542,-.2165;-1.7403,-.1718,.8687;-.6812,-.8417,-1.1405;-.6921,.179,-1.3549;.2525,-1.2201,-1.3341;-.399,1.0489,1.6516;1.2688,-1.4354,1.5279;1.6518,-1.7293,-1.6522;1.7927,-1.732,-2.6078;-.6732,1.6128,-1.7036;.1387,1.9679,-1.2758;2.283,-1.0645,-1.2871;-1.4224,1.9966,-1.1956;.4359,1.4097,1.9863;1.0112,.6158,2.0634;1.99,-.9,1.8925;2.5085,-.6182,1.1121;1.5767,2.3419,-.3035;1.1818,2.1295,.5786;1.8887,3.254,-.2524;-2.821,2.2893,-.0952;-2.6711,1.4499,.3673;-2.6146,2.9703,.5578;3.1937,.1327,-.4218;4.1287,.288,-.6029;2.7475,1.0092,-.4488; 0.6062960 0.5005214 0.4011581 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= 1.59D-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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559122180095 -936.559122180 1 9.335180312333e+02 -4.129417736214e+03 1.304425361584e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.99D+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= 1.69D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D-02 2.05D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-04 1.08D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 3.03D-07 5.20D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.77D-10 1.69D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.19D-13 4.90D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.34D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.327 -1.351 107.477 -2.082 -0.052 99.095 101.830 -0.290 101.224 -1.410 0.345 92.996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7912.200S Fri May 5 11:04:28 2023 -24.66119 -24.65593 -24.64772 -19.16162 -19.13752 -19.13488 -19.13470 -19.13411 -19.12895 -19.12244 -19.12157 -6.87487 -1.21265 -1.17142 -1.16422 -1.06286 -1.03292 -1.02950 -1.02313 -1.01501 -1.01421 -1.00840 -0.99992 -0.59948 -0.58257 -0.55575 -0.55141 -0.54628 -0.54183 -0.53571 -0.53371 -0.52883 -0.52382 -0.51299 -0.50310 -0.44587 -0.43720 -0.43161 -0.42608 -0.42220 -0.41312 -0.40915 -0.40398 -0.40127 -0.39756 -0.39102 -0.38087 -0.37874 -0.36556 -0.34053 -0.33542 -0.33452 -0.32985 -0.32808 -0.32529 -0.31882 -0.00422 0.02100 0.02501 0.03369 0.05541 0.06386 0.08053 0.08072 0.08891 0.10794 0.11459 0.12430 0.12797 0.13412 0.14300 0.14500 0.14664 0.15978 0.16222 0.17286 0.17774 0.17964 0.18854 0.19511 0.20134 0.20475 0.20982 0.21598 0.21908 0.22148 0.22695 0.23193 0.23922 0.24265 0.24964 0.25789 0.26026 0.26429 0.26916 0.27161 0.27521 0.27626 0.28213 0.28613 0.29233 0.30075 0.30239 0.30777 0.31167 0.31841 0.33311 0.34765 0.35474 0.36222 0.37014 0.38275 0.39289 0.40219 0.41372 0.42874 0.44001 0.45589 0.46272 0.47232 0.49758 0.50407 0.51928 0.52184 0.53026 0.53553 0.54501 0.55080 0.55286 0.56281 0.56884 0.57777 0.58792 0.60323 0.60539 0.61292 0.63080 0.64928 0.66435 0.67106 0.68056 0.69630 0.73873 0.78249 0.92237 0.93617 0.94781 0.96149 0.96947 0.98356 0.98664 1.00456 1.01547 1.02340 1.03241 1.04448 1.04714 1.05907 1.06305 1.07095 1.07587 1.07863 1.08779 1.10484 1.11631 1.12461 1.14175 1.15243 1.15802 1.18023 1.24375 1.24895 1.26758 1.27420 1.27635 1.28697 1.30495 1.30935 1.31942 1.32804 1.33712 1.35043 1.35860 1.36085 1.37540 1.38566 1.39584 1.40544 1.41788 1.42180 1.43046 1.44207 1.44596 1.45294 1.46690 1.47413 1.49099 1.50188 1.50927 1.51546 1.52605 1.55187 1.55821 1.58636 1.60358 1.61245 1.62511 1.63907 1.65535 1.66215 1.70270 1.70465 1.72358 1.73173 1.74536 1.75671 1.78703 1.79884 1.83697 1.85991 1.88335 1.98236 2.01780 2.01918 2.03680 2.04979 2.06724 2.10607 2.13480 2.16511 2.18642 2.22157 2.22705 2.26206 2.28994 2.31709 2.32956 2.33706 2.34071 2.36800 2.39031 2.42653 2.45621 2.48877 2.55163 2.58550 2.60652 2.60865 2.66643 2.69313 2.70029 2.71189 2.73612 2.74488 2.77800 2.80297 2.82645 2.83495 2.85961 2.90539 3.07147 3.09143 3.09476 3.10884 3.11073 3.11910 3.13099 3.14220 3.14992 3.15570 3.17567 3.18331 3.19185 3.20899 3.23505 3.26163 3.29602 3.30357 3.30884 3.32643 3.33724 3.34499 3.37003 3.48388 3.62706 3.67732 3.68661 3.70127 3.71911 3.72335 3.75056 3.77612 3.79018 3.79954 3.80535 3.82529 3.83391 3.84622 3.88220 3.89095 3.90014 3.91064 3.92340 3.93035 3.93367 3.94487 3.95458 3.95980 3.97168 4.08974 4.22725 4.24091 4.36800 4.64475 4.64970 4.99647 5.00460 5.01274 5.01647 5.03770 5.07176 5.07885 5.08432 5.35988 5.37906 5.38746 5.41509 5.44369 5.46297 5.49450 5.58159 5.61958 5.64652 5.65573 5.67104 5.70029 5.71122 5.71618 5.80581 6.32470 6.33677 6.34249 6.40862 6.43751 6.44347 6.49533 6.62086 6.65190 14.54728 49.86922 49.87698 49.91321 49.91569 49.92749 49.93810 49.95802 49.97572 66.82393 66.84082 66.84766 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 1.156281 -0.489091 -0.390472 -0.507140 -1.026227 0.600821 0.600952 0.316451 0.309929 -0.755965 0.339488 -0.806780 0.412445 0.432697 0.418483 -0.706481 0.384309 -0.703259 0.387785 -0.735845 0.399582 0.354240 -0.627172 0.312899 0.312642 -0.747141 0.366138 0.390433 -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 1.156281 -0.489091 -0.390472 -0.507140 0.175546 0.016220 0.024148 -0.005721 -0.005545 0.017976 -0.001631 0.009430 0.00000 3.44573720e+00 3.15607067e+00 -1.74943904e+00 1.08326988e+02 -1.35075657e+00 1.07476961e+02 -2.08192755e+00 -5.20434143e-02 9.90947012e+01 -15.0508 -0.0010 0.0007 0.0009 8.6835 15.1770 30.9925 42.2708 48.6434 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 30.7317 42.1362 48.3681 56.1727 62.9870 75.1025 87.3680 94.7414 112.4414 122.7555 129.7379 137.7174 169.9776 189.4647 195.7719 210.8084 220.3004 224.5954 237.0307 243.6051 256.5807 261.5014 270.9469 312.8806 323.9194 337.9726 343.4891 373.7647 375.4809 392.4659 427.5376 463.4495 467.5929 477.1415 497.9544 511.8867 517.2192 528.8766 566.8654 597.4368 611.0472 691.5978 736.8884 742.3052 768.5765 795.5466 850.4748 914.3239 944.8550 969.6875 1026.4466 1045.5151 1133.6894 1288.9542 1593.3531 1599.1373 1609.1781 1614.9869 1635.2346 1651.0364 1653.5451 1732.2295 2274.6656 2622.2937 3286.7969 3354.1398 3407.3011 3431.1241 3434.6215 3451.0013 3543.0675 3719.7716 3745.8050 3753.7736 3819.7105 3827.3644 3834.7591 3835.6745 6.7495 5.9464 8.0778 6.3236 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5591222 1.07E-9 1.512E-5 0.2094713 0.2329965 -936.3261256 -936.3251815 -936.4016187 -0.2825748,2.7044406,-2.4218658,-0.428779,-16.4751392,0.984034 C01 [X(B1F3H16O8)] -1.5089642 4.1919193 2.2461664 2.3021244 -0.0750441 -0.0326402 -0.0553133 2.4202103 0.0993718 -0.062636 0.0704056 2.365682 -1.1876267 -0.0588725 -0.3278032 -0.0350869 -0.6824595 -0.0645538 -0.2934591 -0.067276 -0.7695793 -0.7808 0.3438595 -0.0188529 0.3284807 -1.1537448 0.0249964 -0.02839 0.0489321 -0.6109212 -0.9033064 -0.2670501 0.2008506 -0.2657464 -1.0373162 0.2665666 0.204215 0.2593494 -0.8368705 -1.4623573 -0.2006683 0.248693 -0.2179611 -1.3626399 -0.3779751 0.2365077 -0.3987784 -1.3000224 0.6742891 0.5927432 0.203733 0.599403 1.4630122 0.2856066 0.1971593 0.2686128 0.4573707 1.5434717 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6079,-1.698,-.3229;-.623,-1.9576,-.9544;1.3279,-2.883,-.1669;1.3673,-.7887,-1.1085;.3481,-1.0852,1.0082;.8267,-.1877,1.2394;-.6299,-1.0379,1.3146;.6168,.9451,-1.6854;-1.9435,-.5808,-1.3937;-2.0671,-.9173,1.8028;-2.0899,-.9303,2.7683;1.4737,1.0841,1.6156;.857,1.785,1.3046;-2.3804,-.0203,1.5363;2.255,1.1446,1.0218;-.0078,1.6541,-1.901;-.8765,1.1933,-1.9179;-2.3936,.2386,-1.6504;-2.6486,.6571,-.8036;-.3701,2.813,.536;-.2062,2.5176,-.3941;-.2562,3.7715,.544;3.5118,.8879,-.2459;2.961,.2318,-.7013;3.5535,1.6379,-.8529;-2.7656,1.5132,.8211;-3.513,2.0419,1.1258;-1.9815,2.1074,.8068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 56 954.9350143293 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) -0.0308627251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407599 0.000000 1.395312 2.298401 0.000000 1.421565 2.313348 2.296529 0.000000 1.488205 2.357097 2.360738 2.367918 0.000000 2.183906 3.169641 3.081134 2.483127 1.043021 0.000000 2.156183 2.448302 3.071188 3.150005 1.025971 1.688242 0.000000 2.973728 3.240004 4.179245 1.975452 3.383761 3.143509 3.806205 0.000000 2.984045 1.957622 4.184181 3.329580 3.357844 3.842076 3.044646 2.994777 0.000000 3.504740 3.281655 4.389707 4.504143 2.548084 3.037064 1.522624 4.779098 3.216574 0.000000 4.174089 4.131047 4.910239 5.196399 3.011016 3.375795 2.063151 5.538927 4.179282 0.965894 0.000000 3.499707 4.500386 4.351664 3.307559 2.518300 1.475746 3.003147 3.413287 4.848245 4.071623 4.252794 0.000000 3.852534 4.615211 4.917022 3.564779 2.929910 1.973980 3.190527 3.115023 4.551952 4.012537 4.266042 0.984004 0.000000 3.898864 3.611773 4.984740 4.650935 2.976193 3.225185 2.036927 4.505029 3.015009 0.986816 1.558921 4.010045 3.713929 0.000000 3.549899 4.670331 4.300502 3.010647 2.933982 1.965306 3.629283 3.170530 5.141866 4.851984 5.121908 0.983196 1.563482 4.807150 0.000000 3.755817 3.784008 5.037461 2.913122 4.011658 3.735011 4.239595 0.969124 2.999773 4.956894 5.728600 3.858295 3.322807 4.499796 3.731266 0.000000 3.620442 3.304687 4.953977 3.101395 3.905531 3.844005 3.935546 1.531605 2.135528 4.440228 5.286075 4.245156 3.706697 3.958045 4.295391 0.983506 0.000000 3.810768 2.905630 5.078867 3.936238 4.041974 4.347743 3.678546 3.092482 0.969454 3.656112 4.580769 5.132083 4.657223 3.197231 5.437925 2.785439 1.812372 0.000000 4.047496 3.310901 5.361902 4.279141 3.911288 4.118847 3.381581 3.394662 1.541978 3.100003 3.948450 4.798799 4.243299 2.450696 5.254969 3.028571 2.160892 0.978366 0.000000 4.695006 5.004336 5.985076 4.323791 3.991752 3.306198 3.937403 3.065523 4.209143 4.289483 4.685418 2.748441 1.775708 3.615199 3.148030 2.722739 2.983496 3.937325 3.410878 0.000000 4.294132 4.529362 5.618881 3.730753 3.905592 3.324731 3.967501 2.194924 3.690150 4.481935 5.043522 2.985980 2.133730 3.859351 3.153943 1.748124 2.127198 3.399549 3.097484 0.989505 0.000000 5.604822 5.933158 6.877303 5.114930 4.916089 4.163123 4.885107 3.704171 5.054114 5.181610 5.515175 3.370894 2.400841 4.458144 3.665338 3.243979 3.618386 4.676063 4.152033 0.965326 1.566769 0.000000 3.889166 5.069075 4.358333 2.855495 3.933753 3.251545 4.826738 3.233618 5.764935 6.211251 6.615939 2.767234 3.202670 6.222481 1.803484 3.964077 4.705987 6.104781 6.189891 4.402967 4.062246 4.810097 0.000000 3.066752 4.207528 3.557359 1.935796 3.388807 2.915024 4.309383 2.640574 5.019375 5.733476 6.237060 2.882113 3.295905 5.796679 2.073800 3.503716 4.139035 5.438148 5.626660 4.391951 3.918013 4.942728 0.970095 0.000000 4.481761 5.511932 5.085519 3.276169 4.599249 3.891744 5.418373 3.129994 5.952443 6.721048 7.180319 3.275005 3.456546 6.608261 2.333206 3.712325 4.577864 6.161355 6.279346 4.324784 3.888416 4.584424 0.965801 1.533326 0.000000 4.795888 4.448465 6.087608 5.109106 4.059722 3.996534 3.363460 4.248049 3.156874 2.712733 3.196659 4.334378 3.664735 1.735362 5.038041 3.877503 3.342558 2.805542 1.840150 2.740286 3.005938 3.387307 6.398022 6.062452 6.538190 0.000000 5.750424 5.354892 7.025677 6.068152 4.969970 4.880282 4.222959 5.114851 3.961040 3.362424 3.681939 5.101448 4.381176 2.388292 5.838294 4.647453 4.115242 3.494585 2.527348 3.289488 3.670321 3.733255 7.249928 6.966202 7.349410 0.964927 0.000000 4.739486 4.633760 6.066703 4.824012 3.957321 3.652506 3.460943 3.783340 3.474245 3.185666 3.617592 3.693217 2.899765 2.284437 4.349821 3.381350 3.079059 3.114538 2.267601 1.779851 2.182198 2.411418 5.724678 5.497360 5.797503 0.983923 1.565764 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:-1.3509,-1.3057,.1049;-.4459,-2.0889,.8458;-2.4838,-2.0542,-.2165;-1.7403,-.1718,.8687;-.6812,-.8417,-1.1405;-.6921,.179,-1.3549;.2525,-1.2201,-1.3341;-.399,1.0489,1.6516;1.2688,-1.4354,1.5279;1.6518,-1.7293,-1.6522;1.7927,-1.732,-2.6078;-.6732,1.6128,-1.7036;.1387,1.9679,-1.2758;2.283,-1.0645,-1.2871;-1.4224,1.9966,-1.1956;.4359,1.4097,1.9863;1.0112,.6158,2.0634;1.99,-.9,1.8925;2.5085,-.6182,1.1121;1.5767,2.3419,-.3035;1.1818,2.1295,.5786;1.8887,3.254,-.2524;-2.821,2.2893,-.0952;-2.6711,1.4499,.3673;-2.6146,2.9703,.5578;3.1937,.1327,-.4218;4.1287,.288,-.6029;2.7475,1.0092,-.4488; 0.6062960 0.5005214 0.4011581 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= 1.59D-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= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559122180059 -936.559122180 1 9.335180277912e+02 -4.129417734633e+03 1.304425363445e+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. PT111.300S Fri May 5 11:04:42 2023 -24.66119 -24.65593 -24.64772 -19.16162 -19.13752 -19.13488 -19.13470 -19.13411 -19.12895 -19.12244 -19.12157 -6.87487 -1.21265 -1.17142 -1.16422 -1.06286 -1.03292 -1.02950 -1.02313 -1.01501 -1.01421 -1.00840 -0.99992 -0.59948 -0.58257 -0.55575 -0.55141 -0.54628 -0.54183 -0.53571 -0.53371 -0.52883 -0.52382 -0.51299 -0.50310 -0.44587 -0.43720 -0.43161 -0.42608 -0.42220 -0.41312 -0.40915 -0.40398 -0.40127 -0.39756 -0.39102 -0.38087 -0.37874 -0.36556 -0.34053 -0.33542 -0.33452 -0.32985 -0.32808 -0.32529 -0.31882 -0.00422 0.02100 0.02501 0.03369 0.05541 0.06386 0.08053 0.08072 0.08891 0.10794 0.11459 0.12430 0.12797 0.13412 0.14300 0.14500 0.14664 0.15978 0.16222 0.17286 0.17774 0.17964 0.18854 0.19511 0.20134 0.20475 0.20982 0.21598 0.21908 0.22148 0.22695 0.23193 0.23922 0.24265 0.24964 0.25789 0.26026 0.26429 0.26916 0.27161 0.27521 0.27626 0.28213 0.28613 0.29233 0.30075 0.30239 0.30777 0.31167 0.31841 0.33311 0.34765 0.35474 0.36222 0.37014 0.38275 0.39289 0.40219 0.41372 0.42874 0.44001 0.45589 0.46272 0.47232 0.49758 0.50407 0.51928 0.52184 0.53026 0.53553 0.54501 0.55080 0.55286 0.56281 0.56884 0.57777 0.58792 0.60323 0.60539 0.61292 0.63080 0.64928 0.66435 0.67106 0.68056 0.69630 0.73873 0.78249 0.92237 0.93617 0.94781 0.96149 0.96947 0.98356 0.98664 1.00456 1.01547 1.02340 1.03241 1.04448 1.04714 1.05907 1.06305 1.07095 1.07587 1.07863 1.08779 1.10484 1.11631 1.12461 1.14175 1.15243 1.15802 1.18023 1.24375 1.24895 1.26758 1.27420 1.27635 1.28697 1.30495 1.30935 1.31942 1.32804 1.33712 1.35043 1.35860 1.36085 1.37540 1.38566 1.39584 1.40544 1.41788 1.42180 1.43046 1.44207 1.44596 1.45294 1.46690 1.47413 1.49099 1.50188 1.50927 1.51546 1.52605 1.55187 1.55821 1.58636 1.60358 1.61245 1.62511 1.63907 1.65535 1.66215 1.70270 1.70465 1.72358 1.73173 1.74536 1.75671 1.78703 1.79884 1.83697 1.85991 1.88335 1.98236 2.01780 2.01918 2.03680 2.04979 2.06724 2.10607 2.13480 2.16511 2.18642 2.22157 2.22705 2.26206 2.28994 2.31709 2.32956 2.33706 2.34071 2.36800 2.39031 2.42653 2.45621 2.48877 2.55163 2.58550 2.60652 2.60865 2.66643 2.69313 2.70029 2.71189 2.73612 2.74488 2.77800 2.80297 2.82645 2.83495 2.85961 2.90539 3.07147 3.09143 3.09476 3.10884 3.11073 3.11910 3.13099 3.14220 3.14992 3.15570 3.17567 3.18331 3.19185 3.20899 3.23505 3.26163 3.29602 3.30357 3.30884 3.32643 3.33724 3.34499 3.37003 3.48388 3.62706 3.67732 3.68661 3.70127 3.71911 3.72335 3.75056 3.77612 3.79018 3.79954 3.80535 3.82529 3.83391 3.84622 3.88220 3.89095 3.90014 3.91064 3.92340 3.93035 3.93367 3.94487 3.95458 3.95980 3.97168 4.08974 4.22725 4.24091 4.36800 4.64475 4.64970 4.99647 5.00460 5.01274 5.01647 5.03770 5.07176 5.07885 5.08432 5.35988 5.37906 5.38746 5.41509 5.44369 5.46297 5.49450 5.58159 5.61958 5.64652 5.65573 5.67104 5.70029 5.71122 5.71618 5.80581 6.32470 6.33677 6.34249 6.40862 6.43751 6.44347 6.49533 6.62086 6.65190 14.54728 49.86922 49.87698 49.91321 49.91569 49.92749 49.93810 49.95802 49.97572 66.82393 66.84082 66.84766 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 1.156280 -0.489091 -0.390472 -0.507140 -1.026227 0.600821 0.600952 0.316451 0.309929 -0.755965 0.339488 -0.806780 0.412444 0.432697 0.418483 -0.706481 0.384309 -0.703259 0.387785 -0.735846 0.399582 0.354240 -0.627172 0.312899 0.312642 -0.747141 0.366138 0.390433 0.00000 8.7582 8.0219 -4.4466 12.6819 -70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202 6.0778 2.0834 -8.1613 1.1953 -19.2862 8.8202 128.0421 87.9856 -45.5623 28.6531 40.1756 -20.5568 2.7824 -23.7771 0.6075 -4.3917 -1388.9518 -1055.3204 -760.6506 89.0926 -161.9048 40.4500 27.7799 -122.4787 55.9462 -477.1417 -387.3916 -348.4739 50.4092 -64.2874 -7.8430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591222 RMSD=1.305e-09 Dipole=-1.5089638,4.1919192,2.2461666 Quadrupole=-0.282575,2.7044404,-2.4218654,-0.4287803,-16.475138,0.9840328 PG=C01 [X(B1F3H16O8)] 0 0.6078834198 -1.6980395561 -0.3228517972 0 -0.623033921 -1.9575963025 -0.9543649269 0 1.3279183139 -2.882999971 -0.1669242538 0 1.3673423327 -0.7887397693 -1.1084997572 0 0.3481287425 -1.085165514 1.0081884368 0 0.8267086672 -0.187714791 1.2393516293 0 -0.6298666533 -1.0379388696 1.3146360167 0 0.6168490003 0.9451416236 -1.6854118938 0 -1.9434709444 -0.5807601074 -1.3937398722 0 -2.0670685412 -0.9173380166 1.8027870123 0 -2.0899349887 -0.9302973869 2.7683235106 0 1.4737212942 1.0841364985 1.6156447913 0 0.8569568907 1.7849532587 1.3046435112 0 -2.3804092838 -0.0203305348 1.5363257023 0 2.2549782323 1.1446306998 1.0218000306 0 -0.0077781396 1.6540596282 -1.9009999175 0 -0.8765289726 1.193331514 -1.9178728767 0 -2.393632964 0.238588904 -1.6503770746 0 -2.6485912555 0.6570627891 -0.8035731735 0 -0.3700540728 2.8129549593 0.5360119752 0 -0.2062394705 2.5176098228 -0.3940715772 0 -0.2561851323 3.7715079809 0.5440165173 0 3.511803258 0.8878724574 -0.2458829621 0 2.9610449788 0.2318339747 -0.7012543755 0 3.553475878 1.6379372991 -0.8528734876 0 -2.7655560815 1.5131618369 0.8211013394 0 -3.5130233437 2.0418570001 1.1258280759 0 -1.9815000285 2.1074323459 0.8068408121 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6079,-1.698,-.3229;-.623,-1.9576,-.9544;1.3279,-2.883,-.1669;1.3673,-.7887,-1.1085;.3481,-1.0852,1.0082;.8267,-.1877,1.2394;-.6299,-1.0379,1.3146;.6168,.9451,-1.6854;-1.9435,-.5808,-1.3937;-2.0671,-.9173,1.8028;-2.0899,-.9303,2.7683;1.4737,1.0841,1.6156;.857,1.785,1.3046;-2.3804,-.0203,1.5363;2.255,1.1446,1.0218;-.0078,1.6541,-1.901;-.8765,1.1933,-1.9179;-2.3936,.2386,-1.6504;-2.6486,.6571,-.8036;-.3701,2.813,.536;-.2062,2.5176,-.3941;-.2562,3.7715,.544;3.5118,.8879,-.2459;2.961,.2318,-.7013;3.5535,1.6379,-.8529;-2.7656,1.5132,.8211;-3.513,2.0419,1.1258;-1.9815,2.1074,.8068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 56 954.9350143293 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) -0.0308627251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407599 0.000000 1.395312 2.298401 0.000000 1.421565 2.313348 2.296529 0.000000 1.488205 2.357097 2.360738 2.367918 0.000000 2.183906 3.169641 3.081134 2.483127 1.043021 0.000000 2.156183 2.448302 3.071188 3.150005 1.025971 1.688242 0.000000 2.973728 3.240004 4.179245 1.975452 3.383761 3.143509 3.806205 0.000000 2.984045 1.957622 4.184181 3.329580 3.357844 3.842076 3.044646 2.994777 0.000000 3.504740 3.281655 4.389707 4.504143 2.548084 3.037064 1.522624 4.779098 3.216574 0.000000 4.174089 4.131047 4.910239 5.196399 3.011016 3.375795 2.063151 5.538927 4.179282 0.965894 0.000000 3.499707 4.500386 4.351664 3.307559 2.518300 1.475746 3.003147 3.413287 4.848245 4.071623 4.252794 0.000000 3.852534 4.615211 4.917022 3.564779 2.929910 1.973980 3.190527 3.115023 4.551952 4.012537 4.266042 0.984004 0.000000 3.898864 3.611773 4.984740 4.650935 2.976193 3.225185 2.036927 4.505029 3.015009 0.986816 1.558921 4.010045 3.713929 0.000000 3.549899 4.670331 4.300502 3.010647 2.933982 1.965306 3.629283 3.170530 5.141866 4.851984 5.121908 0.983196 1.563482 4.807150 0.000000 3.755817 3.784008 5.037461 2.913122 4.011658 3.735011 4.239595 0.969124 2.999773 4.956894 5.728600 3.858295 3.322807 4.499796 3.731266 0.000000 3.620442 3.304687 4.953977 3.101395 3.905531 3.844005 3.935546 1.531605 2.135528 4.440228 5.286075 4.245156 3.706697 3.958045 4.295391 0.983506 0.000000 3.810768 2.905630 5.078867 3.936238 4.041974 4.347743 3.678546 3.092482 0.969454 3.656112 4.580769 5.132083 4.657223 3.197231 5.437925 2.785439 1.812372 0.000000 4.047496 3.310901 5.361902 4.279141 3.911288 4.118847 3.381581 3.394662 1.541978 3.100003 3.948450 4.798799 4.243299 2.450696 5.254969 3.028571 2.160892 0.978366 0.000000 4.695006 5.004336 5.985076 4.323791 3.991752 3.306198 3.937403 3.065523 4.209143 4.289483 4.685418 2.748441 1.775708 3.615199 3.148030 2.722739 2.983496 3.937325 3.410878 0.000000 4.294132 4.529362 5.618881 3.730753 3.905592 3.324731 3.967501 2.194924 3.690150 4.481935 5.043522 2.985980 2.133730 3.859351 3.153943 1.748124 2.127198 3.399549 3.097484 0.989505 0.000000 5.604822 5.933158 6.877303 5.114930 4.916089 4.163123 4.885107 3.704171 5.054114 5.181610 5.515175 3.370894 2.400841 4.458144 3.665338 3.243979 3.618386 4.676063 4.152033 0.965326 1.566769 0.000000 3.889166 5.069075 4.358333 2.855495 3.933753 3.251545 4.826738 3.233618 5.764935 6.211251 6.615939 2.767234 3.202670 6.222481 1.803484 3.964077 4.705987 6.104781 6.189891 4.402967 4.062246 4.810097 0.000000 3.066752 4.207528 3.557359 1.935796 3.388807 2.915024 4.309383 2.640574 5.019375 5.733476 6.237060 2.882113 3.295905 5.796679 2.073800 3.503716 4.139035 5.438148 5.626660 4.391951 3.918013 4.942728 0.970095 0.000000 4.481761 5.511932 5.085519 3.276169 4.599249 3.891744 5.418373 3.129994 5.952443 6.721048 7.180319 3.275005 3.456546 6.608261 2.333206 3.712325 4.577864 6.161355 6.279346 4.324784 3.888416 4.584424 0.965801 1.533326 0.000000 4.795888 4.448465 6.087608 5.109106 4.059722 3.996534 3.363460 4.248049 3.156874 2.712733 3.196659 4.334378 3.664735 1.735362 5.038041 3.877503 3.342558 2.805542 1.840150 2.740286 3.005938 3.387307 6.398022 6.062452 6.538190 0.000000 5.750424 5.354892 7.025677 6.068152 4.969970 4.880282 4.222959 5.114851 3.961040 3.362424 3.681939 5.101448 4.381176 2.388292 5.838294 4.647453 4.115242 3.494585 2.527348 3.289488 3.670321 3.733255 7.249928 6.966202 7.349410 0.964927 0.000000 4.739486 4.633760 6.066703 4.824012 3.957321 3.652506 3.460943 3.783340 3.474245 3.185666 3.617592 3.693217 2.899765 2.284437 4.349821 3.381350 3.079059 3.114538 2.267601 1.779851 2.182198 2.411418 5.724678 5.497360 5.797503 0.983923 1.565764 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:-1.3509,-1.3057,.1049;-.4459,-2.0889,.8458;-2.4838,-2.0542,-.2165;-1.7403,-.1718,.8687;-.6812,-.8417,-1.1405;-.6921,.179,-1.3549;.2525,-1.2201,-1.3341;-.399,1.0489,1.6516;1.2688,-1.4354,1.5279;1.6518,-1.7293,-1.6522;1.7927,-1.732,-2.6078;-.6732,1.6128,-1.7036;.1387,1.9679,-1.2758;2.283,-1.0645,-1.2871;-1.4224,1.9966,-1.1956;.4359,1.4097,1.9863;1.0112,.6158,2.0634;1.99,-.9,1.8925;2.5085,-.6182,1.1121;1.5767,2.3419,-.3035;1.1818,2.1295,.5786;1.8887,3.254,-.2524;-2.821,2.2893,-.0952;-2.6711,1.4499,.3673;-2.6146,2.9703,.5578;3.1937,.1327,-.4218;4.1287,.288,-.6029;2.7475,1.0092,-.4488; 0.6062960 0.5005214 0.4011581 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= 1.59D-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= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559122180059 -936.559122180 1 9.335180277912e+02 -4.129417734633e+03 1.304425363445e+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 7.7478 160.03 0.0388 0.000 56 57 0.67949 56 60 0.11369 -936.274397293 2 Singlet-A 7.8890 157.16 0.0459 0.000 54 57 0.11286 55 57 0.66554 3 Singlet-A 7.9500 155.95 0.0739 0.000 51 57 -0.10244 54 57 0.62734 54 58 -0.19195 55 57 -0.12577 4 Singlet-A 8.0215 154.57 0.0384 0.000 53 57 0.66016 53 58 0.13253 53 59 0.12307 54 57 -0.10235 5 Singlet-A 8.1526 152.08 0.0490 0.000 52 57 0.65806 52 58 0.17431 6 Singlet-A 8.1683 151.79 0.0781 0.000 51 57 0.66135 54 57 0.15213 7 Singlet-A 8.3193 149.03 0.0651 0.000 50 57 0.66034 50 58 0.15770 8 Singlet-A 8.6011 144.15 0.0007 0.000 56 58 0.68034 9 Singlet-A 8.7489 141.71 0.0009 0.000 55 58 -0.37054 56 59 0.57307 10 Singlet-A 8.7572 141.58 0.0019 0.000 55 58 0.56735 56 59 0.35258 56 60 -0.13983 11 Singlet-A 8.7851 141.13 0.0098 0.000 51 57 -0.14608 54 57 0.20543 54 58 0.61392 54 59 -0.16201 12 Singlet-A 8.8699 139.78 0.0315 0.000 52 57 0.10187 52 58 -0.11946 53 57 -0.17750 53 58 0.56373 53 59 0.12214 53 61 0.10689 55 59 -0.10663 56 60 -0.22764 13 Singlet-A 8.8800 139.62 0.0096 0.000 53 58 0.22880 55 58 0.10300 55 59 0.14061 56 57 -0.11366 56 59 0.12284 56 60 0.59100 14 Singlet-A 8.9270 138.89 0.0118 0.000 55 59 0.64669 56 60 -0.17435 15 Singlet-A 8.9339 138.78 0.0070 0.000 49 57 0.43194 50 58 -0.14888 51 58 0.26296 51 59 -0.11678 52 57 -0.12767 52 58 0.32520 54 59 -0.18032 16 Singlet-A 8.9778 138.10 0.0039 0.000 51 58 0.46249 54 58 0.18948 54 59 0.45485 17 Singlet-A 8.9974 137.80 0.0015 0.000 49 57 -0.18790 51 58 -0.19669 52 57 -0.10935 52 58 0.49679 53 58 0.17305 54 59 0.26873 55 59 0.11177 18 Singlet-A 9.0175 137.49 0.0244 0.000 49 57 -0.10440 52 59 0.11646 53 57 -0.10359 53 58 -0.16980 53 59 0.59528 53 61 0.17764 53 62 0.10867 19 Singlet-A 9.0466 137.05 0.0009 0.000 49 57 0.41674 50 58 -0.18756 51 58 -0.32928 52 58 -0.14245 54 59 0.34128 20 Singlet-A 9.0927 136.36 0.0061 0.000 50 58 -0.14692 55 60 0.66144 PT5998.200S Fri May 5 11:17:13 2023 -24.66119 -24.65593 -24.64772 -19.16162 -19.13752 -19.13488 -19.13470 -19.13411 -19.12895 -19.12244 -19.12157 -6.87487 -1.21265 -1.17142 -1.16422 -1.06286 -1.03292 -1.02950 -1.02313 -1.01501 -1.01421 -1.00840 -0.99992 -0.59948 -0.58257 -0.55575 -0.55141 -0.54628 -0.54183 -0.53571 -0.53371 -0.52883 -0.52382 -0.51299 -0.50310 -0.44587 -0.43720 -0.43161 -0.42608 -0.42220 -0.41312 -0.40915 -0.40398 -0.40127 -0.39756 -0.39102 -0.38087 -0.37874 -0.36556 -0.34053 -0.33542 -0.33452 -0.32985 -0.32808 -0.32529 -0.31882 -0.00422 0.02100 0.02501 0.03369 0.05541 0.06386 0.08053 0.08072 0.08891 0.10794 0.11459 0.12430 0.12797 0.13412 0.14300 0.14500 0.14664 0.15978 0.16222 0.17286 0.17774 0.17964 0.18854 0.19511 0.20134 0.20475 0.20982 0.21598 0.21908 0.22148 0.22695 0.23193 0.23922 0.24265 0.24964 0.25789 0.26026 0.26429 0.26916 0.27161 0.27521 0.27626 0.28213 0.28613 0.29233 0.30075 0.30239 0.30777 0.31167 0.31841 0.33311 0.34765 0.35474 0.36222 0.37014 0.38275 0.39289 0.40219 0.41372 0.42874 0.44001 0.45589 0.46272 0.47232 0.49758 0.50407 0.51928 0.52184 0.53026 0.53553 0.54501 0.55080 0.55286 0.56281 0.56884 0.57777 0.58792 0.60323 0.60539 0.61292 0.63080 0.64928 0.66435 0.67106 0.68056 0.69630 0.73873 0.78249 0.92237 0.93617 0.94781 0.96149 0.96947 0.98356 0.98664 1.00456 1.01547 1.02340 1.03241 1.04448 1.04714 1.05907 1.06305 1.07095 1.07587 1.07863 1.08779 1.10484 1.11631 1.12461 1.14175 1.15243 1.15802 1.18023 1.24375 1.24895 1.26758 1.27420 1.27635 1.28697 1.30495 1.30935 1.31942 1.32804 1.33712 1.35043 1.35860 1.36085 1.37540 1.38566 1.39584 1.40544 1.41788 1.42180 1.43046 1.44207 1.44596 1.45294 1.46690 1.47413 1.49099 1.50188 1.50927 1.51546 1.52605 1.55187 1.55821 1.58636 1.60358 1.61245 1.62511 1.63907 1.65535 1.66215 1.70270 1.70465 1.72358 1.73173 1.74536 1.75671 1.78703 1.79884 1.83697 1.85991 1.88335 1.98236 2.01780 2.01918 2.03680 2.04979 2.06724 2.10607 2.13480 2.16511 2.18642 2.22157 2.22705 2.26206 2.28994 2.31709 2.32956 2.33706 2.34071 2.36800 2.39031 2.42653 2.45621 2.48877 2.55163 2.58550 2.60652 2.60865 2.66643 2.69313 2.70029 2.71189 2.73612 2.74488 2.77800 2.80297 2.82645 2.83495 2.85961 2.90539 3.07147 3.09143 3.09476 3.10884 3.11073 3.11910 3.13099 3.14220 3.14992 3.15570 3.17567 3.18331 3.19185 3.20899 3.23505 3.26163 3.29602 3.30357 3.30884 3.32643 3.33724 3.34499 3.37003 3.48388 3.62706 3.67732 3.68661 3.70127 3.71911 3.72335 3.75056 3.77612 3.79018 3.79954 3.80535 3.82529 3.83391 3.84622 3.88220 3.89095 3.90014 3.91064 3.92340 3.93035 3.93367 3.94487 3.95458 3.95980 3.97168 4.08974 4.22725 4.24091 4.36800 4.64475 4.64970 4.99647 5.00460 5.01274 5.01647 5.03770 5.07176 5.07885 5.08432 5.35988 5.37906 5.38746 5.41509 5.44369 5.46297 5.49450 5.58159 5.61958 5.64652 5.65573 5.67104 5.70029 5.71122 5.71618 5.80581 6.32470 6.33677 6.34249 6.40862 6.43751 6.44347 6.49533 6.62086 6.65190 14.54728 49.86922 49.87698 49.91321 49.91569 49.92749 49.93810 49.95802 49.97572 66.82393 66.84082 66.84766 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 1.156280 -0.489091 -0.390472 -0.507140 -1.026227 0.600821 0.600952 0.316451 0.309929 -0.755965 0.339488 -0.806780 0.412444 0.432697 0.418483 -0.706481 0.384309 -0.703259 0.387785 -0.735846 0.399582 0.354240 -0.627172 0.312899 0.312642 -0.747141 0.366138 0.390433 -0.00000 8.7582 8.0219 -4.4466 12.6819 -70.2190 -74.2133 -84.4580 1.1953 -19.2862 8.8202 6.0778 2.0834 -8.1613 1.1953 -19.2862 8.8202 128.0421 87.9856 -45.5623 28.6531 40.1756 -20.5568 2.7824 -23.7771 0.6075 -4.3917 -1388.9518 -1055.3204 -760.6506 89.0926 -161.9048 40.4500 27.7799 -122.4787 55.9462 -477.1417 -387.3916 -348.4739 50.4092 -64.2874 -7.8430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591222 RMSD=1.305e-09 PG=C01 [X(B1F3H16O8)] 0 0.6078834198 -1.6980395561 -0.3228517972 0 -0.623033921 -1.9575963025 -0.9543649269 0 1.3279183139 -2.882999971 -0.1669242538 0 1.3673423327 -0.7887397693 -1.1084997572 0 0.3481287425 -1.085165514 1.0081884368 0 0.8267086672 -0.187714791 1.2393516293 0 -0.6298666533 -1.0379388696 1.3146360167 0 0.6168490003 0.9451416236 -1.6854118938 0 -1.9434709444 -0.5807601074 -1.3937398722 0 -2.0670685412 -0.9173380166 1.8027870123 0 -2.0899349887 -0.9302973869 2.7683235106 0 1.4737212942 1.0841364985 1.6156447913 0 0.8569568907 1.7849532587 1.3046435112 0 -2.3804092838 -0.0203305348 1.5363257023 0 2.2549782323 1.1446306998 1.0218000306 0 -0.0077781396 1.6540596282 -1.9009999175 0 -0.8765289726 1.193331514 -1.9178728767 0 -2.393632964 0.238588904 -1.6503770746 0 -2.6485912555 0.6570627891 -0.8035731735 0 -0.3700540728 2.8129549593 0.5360119752 0 -0.2062394705 2.5176098228 -0.3940715772 0 -0.2561851323 3.7715079809 0.5440165173 0 3.511803258 0.8878724574 -0.2458829621 0 2.9610449788 0.2318339747 -0.7012543755 0 3.553475878 1.6379372991 -0.8528734876 0 -2.7655560815 1.5131618369 0.8211013394 0 -3.5130233437 2.0418570001 1.1258280759 0 -1.9815000285 2.1074323459 0.8068408121 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6079,-1.698,-.3229;-.623,-1.9576,-.9544;1.3279,-2.883,-.1669;1.3673,-.7887,-1.1085;.3481,-1.0852,1.0082;.8267,-.1877,1.2394;-.6299,-1.0379,1.3146;.6168,.9451,-1.6854;-1.9435,-.5808,-1.3937;-2.0671,-.9173,1.8028;-2.0899,-.9303,2.7683;1.4737,1.0841,1.6156;.857,1.785,1.3046;-2.3804,-.0203,1.5363;2.255,1.1446,1.0218;-.0078,1.6541,-1.901;-.8765,1.1933,-1.9179;-2.3936,.2386,-1.6504;-2.6486,.6571,-.8036;-.3701,2.813,.536;-.2062,2.5176,-.3941;-.2562,3.7715,.544;3.5118,.8879,-.2459;2.961,.2318,-.7013;3.5535,1.6379,-.8529;-2.7656,1.5132,.8211;-3.513,2.0419,1.1258;-1.9815,2.1074,.8068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 56 954.9350143293 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) -0.0308627251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407599 0.000000 1.395312 2.298401 0.000000 1.421565 2.313348 2.296529 0.000000 1.488205 2.357097 2.360738 2.367918 0.000000 2.183906 3.169641 3.081134 2.483127 1.043021 0.000000 2.156183 2.448302 3.071188 3.150005 1.025971 1.688242 0.000000 2.973728 3.240004 4.179245 1.975452 3.383761 3.143509 3.806205 0.000000 2.984045 1.957622 4.184181 3.329580 3.357844 3.842076 3.044646 2.994777 0.000000 3.504740 3.281655 4.389707 4.504143 2.548084 3.037064 1.522624 4.779098 3.216574 0.000000 4.174089 4.131047 4.910239 5.196399 3.011016 3.375795 2.063151 5.538927 4.179282 0.965894 0.000000 3.499707 4.500386 4.351664 3.307559 2.518300 1.475746 3.003147 3.413287 4.848245 4.071623 4.252794 0.000000 3.852534 4.615211 4.917022 3.564779 2.929910 1.973980 3.190527 3.115023 4.551952 4.012537 4.266042 0.984004 0.000000 3.898864 3.611773 4.984740 4.650935 2.976193 3.225185 2.036927 4.505029 3.015009 0.986816 1.558921 4.010045 3.713929 0.000000 3.549899 4.670331 4.300502 3.010647 2.933982 1.965306 3.629283 3.170530 5.141866 4.851984 5.121908 0.983196 1.563482 4.807150 0.000000 3.755817 3.784008 5.037461 2.913122 4.011658 3.735011 4.239595 0.969124 2.999773 4.956894 5.728600 3.858295 3.322807 4.499796 3.731266 0.000000 3.620442 3.304687 4.953977 3.101395 3.905531 3.844005 3.935546 1.531605 2.135528 4.440228 5.286075 4.245156 3.706697 3.958045 4.295391 0.983506 0.000000 3.810768 2.905630 5.078867 3.936238 4.041974 4.347743 3.678546 3.092482 0.969454 3.656112 4.580769 5.132083 4.657223 3.197231 5.437925 2.785439 1.812372 0.000000 4.047496 3.310901 5.361902 4.279141 3.911288 4.118847 3.381581 3.394662 1.541978 3.100003 3.948450 4.798799 4.243299 2.450696 5.254969 3.028571 2.160892 0.978366 0.000000 4.695006 5.004336 5.985076 4.323791 3.991752 3.306198 3.937403 3.065523 4.209143 4.289483 4.685418 2.748441 1.775708 3.615199 3.148030 2.722739 2.983496 3.937325 3.410878 0.000000 4.294132 4.529362 5.618881 3.730753 3.905592 3.324731 3.967501 2.194924 3.690150 4.481935 5.043522 2.985980 2.133730 3.859351 3.153943 1.748124 2.127198 3.399549 3.097484 0.989505 0.000000 5.604822 5.933158 6.877303 5.114930 4.916089 4.163123 4.885107 3.704171 5.054114 5.181610 5.515175 3.370894 2.400841 4.458144 3.665338 3.243979 3.618386 4.676063 4.152033 0.965326 1.566769 0.000000 3.889166 5.069075 4.358333 2.855495 3.933753 3.251545 4.826738 3.233618 5.764935 6.211251 6.615939 2.767234 3.202670 6.222481 1.803484 3.964077 4.705987 6.104781 6.189891 4.402967 4.062246 4.810097 0.000000 3.066752 4.207528 3.557359 1.935796 3.388807 2.915024 4.309383 2.640574 5.019375 5.733476 6.237060 2.882113 3.295905 5.796679 2.073800 3.503716 4.139035 5.438148 5.626660 4.391951 3.918013 4.942728 0.970095 0.000000 4.481761 5.511932 5.085519 3.276169 4.599249 3.891744 5.418373 3.129994 5.952443 6.721048 7.180319 3.275005 3.456546 6.608261 2.333206 3.712325 4.577864 6.161355 6.279346 4.324784 3.888416 4.584424 0.965801 1.533326 0.000000 4.795888 4.448465 6.087608 5.109106 4.059722 3.996534 3.363460 4.248049 3.156874 2.712733 3.196659 4.334378 3.664735 1.735362 5.038041 3.877503 3.342558 2.805542 1.840150 2.740286 3.005938 3.387307 6.398022 6.062452 6.538190 0.000000 5.750424 5.354892 7.025677 6.068152 4.969970 4.880282 4.222959 5.114851 3.961040 3.362424 3.681939 5.101448 4.381176 2.388292 5.838294 4.647453 4.115242 3.494585 2.527348 3.289488 3.670321 3.733255 7.249928 6.966202 7.349410 0.964927 0.000000 4.739486 4.633760 6.066703 4.824012 3.957321 3.652506 3.460943 3.783340 3.474245 3.185666 3.617592 3.693217 2.899765 2.284437 4.349821 3.381350 3.079059 3.114538 2.267601 1.779851 2.182198 2.411418 5.724678 5.497360 5.797503 0.983923 1.565764 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:-1.3509,-1.3057,.1049;-.4459,-2.0889,.8458;-2.4838,-2.0542,-.2165;-1.7403,-.1718,.8687;-.6812,-.8417,-1.1405;-.6921,.179,-1.3549;.2525,-1.2201,-1.3341;-.399,1.0489,1.6516;1.2688,-1.4354,1.5279;1.6518,-1.7293,-1.6522;1.7927,-1.732,-2.6078;-.6732,1.6128,-1.7036;.1387,1.9679,-1.2758;2.283,-1.0645,-1.2871;-1.4224,1.9966,-1.1956;.4359,1.4097,1.9863;1.0112,.6158,2.0634;1.99,-.9,1.8925;2.5085,-.6182,1.1121;1.5767,2.3419,-.3035;1.1818,2.1295,.5786;1.8887,3.254,-.2524;-2.821,2.2893,-.0952;-2.6711,1.4499,.3673;-2.6146,2.9703,.5578;3.1937,.1327,-.4218;4.1287,.288,-.6029;2.7475,1.0092,-.4488; 0.6062960 0.5005214 0.4011581 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= 4.14D-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= 678 677 677 677 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565281881774 -936.602775012331 -0.037493130557 -936.602944727579 -0.000169715248 -936.603097182055 -0.000152454476 -936.603106915654 -0.000009733599 -936.603107793496 -0.000000877842 -936.603107826389 -0.000000032893 -936.603107837044 -0.000000010655 -936.603107837058 -0.000000000014 -936.603107837 9 9.333945247207e+02 -4.129736881706e+03 1.304824027932e+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. PT2352.600S Fri May 5 11:22:08 2023 -24.65908 -24.65383 -24.64585 -19.15966 -19.13716 -19.13465 -19.13441 -19.13366 -19.12850 -19.12207 -19.12140 -6.86432 -1.20873 -1.16824 -1.16102 -1.06067 -1.03191 -1.02837 -1.02188 -1.01380 -1.01315 -1.00709 -0.99868 -0.59594 -0.58026 -0.55421 -0.54968 -0.54504 -0.54015 -0.53440 -0.53223 -0.52744 -0.52195 -0.51003 -0.50052 -0.44498 -0.43676 -0.43053 -0.42508 -0.42154 -0.41301 -0.40884 -0.40334 -0.40099 -0.39709 -0.39051 -0.38072 -0.37803 -0.36504 -0.34047 -0.33530 -0.33470 -0.32991 -0.32824 -0.32537 -0.31899 -0.00491 0.02013 0.02429 0.03243 0.05321 0.06215 0.07884 0.07901 0.08740 0.10558 0.11270 0.12297 0.12572 0.13163 0.13951 0.14357 0.14459 0.15795 0.16007 0.17084 0.17277 0.17613 0.18588 0.19085 0.19673 0.20019 0.20365 0.21173 0.21293 0.21729 0.22176 0.22759 0.23400 0.23759 0.24418 0.25220 0.25393 0.25701 0.26091 0.26453 0.26922 0.27039 0.27815 0.27861 0.28781 0.29015 0.29268 0.29638 0.30747 0.30978 0.32516 0.33567 0.33853 0.35125 0.36086 0.37332 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5.74939 5.77949 5.78468 5.80463 5.81626 5.83516 5.85127 5.88154 5.91480 5.93477 5.97436 6.11573 6.45412 6.46064 6.50070 6.51922 6.56189 6.58957 6.64048 6.64554 6.64664 6.65253 6.65918 6.70610 6.72549 6.74667 6.75172 6.78943 6.86301 6.87434 6.91256 6.93400 6.94400 6.96072 6.97320 6.97761 6.99076 6.99613 7.01317 7.02274 7.03605 7.04273 7.06562 7.08785 7.09895 7.12081 7.13988 7.16198 7.16750 7.22375 7.35745 7.37242 7.38560 7.43448 7.45501 7.67804 8.04466 8.05142 14.36077 14.37278 14.37655 14.37758 14.38186 14.38472 14.39574 14.40038 14.41411 14.41844 14.43023 14.44041 14.44543 14.45169 14.45780 14.46517 14.47022 14.47565 14.48305 14.49916 14.50151 14.50844 14.53217 14.58935 14.67287 14.67703 14.68151 14.68433 14.69917 14.70725 14.71343 14.77006 14.91527 15.04622 15.04888 15.05079 15.06251 15.08188 15.09000 15.09153 15.99423 19.32514 19.33875 19.36533 19.36807 19.37077 19.39198 19.40137 19.40834 19.44020 19.49012 19.50574 19.57259 19.59591 19.63342 19.64185 50.00456 50.02183 50.02891 50.05104 50.06262 50.07342 50.09743 50.15150 66.98452 67.06852 67.07559 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 1.305098 -0.460694 -0.597540 -0.437669 -1.137285 0.718943 0.697731 0.334294 0.350699 -0.852638 0.313256 -0.936260 0.457868 0.499732 0.456986 -0.768300 0.416913 -0.772608 0.406295 -0.757145 0.458451 0.307308 -0.678549 0.376802 0.284388 -0.732678 0.317518 0.429082 -0.00000 8.6360 7.9101 -4.4259 12.5195 -69.4786 -73.4685 -83.2870 0.9060 -18.4614 8.5115 5.9328 1.9429 -7.8756 0.9060 -18.4614 8.5115 125.5571 86.7112 -44.1367 27.9913 40.1393 -20.4378 3.1994 -22.9212 0.2461 -3.8761 -1379.1818 -1049.9350 -750.4861 83.6826 -154.9538 38.4205 27.5235 -116.1948 54.4005 -472.8365 -383.9762 -344.0837 46.5717 -62.2974 -8.4559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6031078 RMSD=9.891e-09 Dipole=-1.4861279,4.1322373,2.2309465 Quadrupole=-0.0769556,2.4430242,-2.3660686,-0.3522699,-15.8150294,0.8819432 PG=C01 [X(B1F3H16O8)] 0 0.6078834198 -1.6980395561 -0.3228517972 0 -0.623033921 -1.9575963025 -0.9543649269 0 1.3279183139 -2.882999971 -0.1669242538 0 1.3673423327 -0.7887397693 -1.1084997572 0 0.3481287425 -1.085165514 1.0081884368 0 0.8267086672 -0.187714791 1.2393516293 0 -0.6298666533 -1.0379388696 1.3146360167 0 0.6168490003 0.9451416236 -1.6854118938 0 -1.9434709444 -0.5807601074 -1.3937398722 0 -2.0670685412 -0.9173380166 1.8027870123 0 -2.0899349887 -0.9302973869 2.7683235106 0 1.4737212942 1.0841364985 1.6156447913 0 0.8569568907 1.7849532587 1.3046435112 0 -2.3804092838 -0.0203305348 1.5363257023 0 2.2549782323 1.1446306998 1.0218000306 0 -0.0077781396 1.6540596282 -1.9009999175 0 -0.8765289726 1.193331514 -1.9178728767 0 -2.393632964 0.238588904 -1.6503770746 0 -2.6485912555 0.6570627891 -0.8035731735 0 -0.3700540728 2.8129549593 0.5360119752 0 -0.2062394705 2.5176098228 -0.3940715772 0 -0.2561851323 3.7715079809 0.5440165173 0 3.511803258 0.8878724574 -0.2458829621 0 2.9610449788 0.2318339747 -0.7012543755 0 3.553475878 1.6379372991 -0.8528734876 0 -2.7655560815 1.5131618369 0.8211013394 0 -3.5130233437 2.0418570001 1.1258280759 0 -1.9815000285 2.1074323459 0.8068408121