Gaussian 16 GINC-CIBELES2-050 LAMSABHI Optimization 8h2O-BF3/ CONF41 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:.5099,-1.7793,.2771;.5716,-2.9082,-.525;-.7465,-1.1733,.132;.718,-2.0935,1.6129;1.6043,-.8447,-.1421;1.6844,.0036,.4602;1.5384,-.4666,-1.1197;.6241,-.1898,-2.8045;-.5017,-.0365,2.9315;-2.4477,2.3331,1.9323;-3.2552,1.8795,2.1932;1.71,1.2955,1.1623;1.0177,1.2162,1.8517;-1.7318,1.8431,2.3819;1.3215,1.8707,.4686;1.4153,.2261,-2.3904;1.1177,1.1083,-2.0798;-.3225,.9083,2.9952;-.0716,1.0536,3.9142;-1.9293,1.5512,-.6158;-2.1574,1.8513,.2947;-1.691,.6236,-.5064;.5367,2.456,-1.0464;.5282,3.3761,-1.328;-.4104,2.1964,-.9065;-.7866,-1.06,-3.3386;-.5826,-1.9592,-3.0595;-1.4574,-.7696,-2.7112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084106/Gau-15813.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084106/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF41 #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/ CONF41 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 8 9 10 10 10 12 12 13 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 16 16 26 18 11 14 21 13 15 18 18 23 17 23 19 21 22 25 24 25 27 28 1.3861 1.4024 1.388 1.499 1.0435 1.0502 1.4706 1.4525 0.985 1.7414 0.9637 0.9623 0.9771 1.7315 0.9802 0.9813 1.7884 1.799 1.8038 0.9815 1.795 0.9637 0.9854 0.964 1.6757 0.9622 0.9919 0.9634 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 2 2 2 3 3 4 1 1 6 11 11 14 6 6 13 12 7 7 8 16 9 9 9 13 13 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 14 21 21 13 15 15 23 8 17 17 23 13 14 19 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.384 111.4605 108.2671 109.3732 110.8384 107.5068 113.6705 116.0376 104.4409 104.6958 105.4239 99.9558 104.6244 99.8175 105.3705 162.972 103.5657 100.2221 105.6067 162.7886 105.4211 109.9476 105.0258 106.2401 112.8732 116.7901 104.2007 104.6466 99.5643 95.6875 124.0495 102.2416 123.525 101.1712 106.4434 101.8936 102.3488 103.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 12 10 10 20 5 5 16 12 10 10 20 6 7 8 13 14 21 25 6 7 8 13 14 21 25 12 16 26 18 18 20 23 12 16 26 18 18 20 23 9 10 1 1 8 4 1 9 10 1 1 8 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.2164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0094 172.1294 173.3377 172.5925 176.4031 172.1801 187.8208 175.3136 180.7034 181.6094 178.7669 182.079 179.8281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 7 7 1 1 6 6 11 11 11 21 21 21 11 11 14 14 6 6 6 15 15 15 7 7 17 17 6 13 12 12 12 7 8 16 16 16 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 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 20 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 23 6 7 6 7 6 7 13 15 13 15 8 17 8 17 9 13 19 9 13 19 22 25 22 25 9 14 19 9 14 19 27 28 27 28 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 24 -175.3138 63.5414 64.7118 -56.433 -54.776 -175.9209 3.5244 -104.4869 128.606 20.5947 -5.591 102.702 -129.2682 -20.9751 38.8628 151.1667 -82.1286 -69.0891 43.2148 169.9195 -68.8846 -171.9591 39.2013 -63.8731 11.5809 -104.0872 125.3463 114.8178 -0.8503 -131.4168 -40.4714 65.9276 -143.9357 -37.5366 6.7632 -101.4954 -28.5483 -166.0404 74.21 -8.8305 98.4973 30.9722 168.7841 -72.7295 49.6518 146.7407 -82.4821 -57.0536 40.0352 170.8125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 942.1319373213 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= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00160 0.00272 0.00412 0.00443 0.00518 0.00612 0.00742 0.01001 0.01413 0.01695 0.01849 0.02128 0.02216 0.02394 0.02507 0.03119 0.03614 0.04007 0.04268 0.04472 0.04652 0.04802 0.05458 0.05753 0.05873 0.05955 0.06156 0.06432 0.06740 0.06769 0.06895 0.07174 0.07346 0.07563 0.07838 0.08185 0.08713 0.09005 0.09427 0.09594 0.09829 0.10772 0.11216 0.11672 0.11934 0.12234 0.13110 0.14014 0.15107 0.15835 0.16191 0.19068 0.23813 0.25319 0.27940 0.29266 0.32010 0.36744 0.41619 0.44067 0.46680 0.47141 0.47823 0.48242 0.49890 0.50179 0.50666 0.51487 0.52238 0.53702 0.54719 0.54917 0.55044 0.55169 0.55860 0.57439 0.63435 -9.41126310e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.63005 2.69192 2.65821 2.81596 1.95651 1.95530 2.85293 2.86512 1.85782 3.41540 1.83611 1.82379 1.85354 3.35639 1.85149 1.85600 3.45656 3.38837 3.42399 1.85502 3.45974 1.82514 1.86013 1.83140 3.27284 1.82360 1.87063 1.83251 1.82536 1.90454 1.94210 1.90199 1.90284 1.92530 1.88717 2.01578 2.00862 1.83163 1.83633 1.92169 1.76144 1.80517 1.75195 1.85643 2.82790 1.79476 1.73874 1.83603 2.84556 1.65559 1.98406 1.84697 1.78765 2.08468 2.06742 1.81947 1.86819 1.75906 1.67898 2.18946 1.73357 2.19400 1.70813 1.85828 1.64708 1.90044 1.82533 3.22911 3.02208 2.90444 2.83519 3.01001 3.07392 2.95275 3.23650 3.04161 3.13930 3.07717 3.05746 3.18777 3.12234 -2.77620 1.36730 1.41646 -0.72324 -0.66289 -2.80259 0.11077 -1.79733 2.30887 0.40076 -0.01476 1.85939 -2.20378 -0.32964 1.04579 2.78287 -1.18155 -0.94509 0.79199 3.11075 -1.26469 -3.09696 0.66166 -1.17061 0.22864 -1.76325 2.11194 2.00516 0.01328 -2.39472 0.30128 2.14362 -1.46646 0.37588 -0.01507 -1.89040 -0.40523 -2.89992 1.32361 -0.25451 1.59954 0.64216 3.13439 -1.10918 0.82014 2.50426 -1.49000 -1.05427 0.62985 2.91877 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00010 -0.00002 -0.00007 0.00006 -0.00001 -0.00011 0.00013 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00024 -0.00004 -0.00001 0.00049 -0.00003 0.00007 -0.00003 0.00023 -0.00001 -0.00004 -0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00002 -0.00004 0.00002 0.00008 0.00003 -0.00011 -0.00001 0.00013 0.00009 0.00009 -0.00026 0.00018 0.00000 -0.00009 0.00001 -0.00005 -0.00000 0.00014 -0.00022 -0.00034 -0.00001 0.00009 0.00041 -0.00000 0.00000 0.00001 0.00033 -0.00003 0.00001 0.00005 -0.00009 -0.00000 0.00010 -0.00014 0.00020 -0.00007 0.00020 0.00002 0.00005 0.00005 -0.00032 0.00001 -0.00034 -0.00000 0.00008 0.00014 0.00012 0.00020 -0.00001 -0.00007 -0.00002 0.00007 0.00003 0.00011 0.00002 0.00010 0.00028 0.00027 0.00015 0.00014 -0.00019 -0.00020 -0.00016 -0.00018 0.00041 0.00008 0.00081 0.00033 0.00000 0.00074 0.00001 -0.00036 0.00022 -0.00015 -0.00062 -0.00021 -0.00068 -0.00052 -0.00012 -0.00059 -0.00022 -0.00033 -0.00018 -0.00029 -0.00029 -0.00007 0.00024 0.00043 0.00024 0.00101 0.00100 -0.00098 -0.00111 -0.00103 0.00010 0.00005 -0.00003 0.00001 -0.00004 -0.00012 -0.00000 0.00010 -0.00002 -0.00007 0.00006 -0.00001 -0.00011 0.00013 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00024 -0.00004 -0.00001 0.00049 -0.00003 0.00007 -0.00003 0.00023 -0.00001 -0.00004 -0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00002 -0.00004 0.00002 0.00008 0.00003 -0.00011 -0.00001 0.00013 0.00009 0.00009 -0.00026 0.00018 0.00000 -0.00009 0.00001 -0.00005 -0.00000 0.00014 -0.00022 -0.00034 -0.00001 0.00009 0.00041 -0.00000 0.00000 0.00001 0.00033 -0.00003 0.00001 0.00005 -0.00009 -0.00000 0.00010 -0.00014 0.00020 -0.00007 0.00020 0.00002 0.00005 0.00005 -0.00032 0.00001 -0.00034 -0.00000 0.00008 0.00014 0.00012 0.00020 -0.00001 -0.00007 -0.00002 0.00007 0.00003 0.00011 0.00002 0.00010 0.00028 0.00027 0.00015 0.00014 -0.00019 -0.00020 -0.00016 -0.00018 0.00041 0.00008 0.00081 0.00033 0.00000 0.00074 0.00001 -0.00036 0.00022 -0.00015 -0.00062 -0.00021 -0.00068 -0.00052 -0.00012 -0.00059 -0.00022 -0.00033 -0.00018 -0.00029 -0.00029 -0.00007 0.00024 0.00043 0.00024 0.00101 0.00100 -0.00098 -0.00111 -0.00103 0.00010 0.00005 -0.00003 0.00001 -0.00004 -0.00012 2.63004 2.69202 2.65819 2.81588 1.95657 1.95529 2.85282 2.86526 1.85781 3.41537 1.83611 1.82377 1.85352 3.35663 1.85145 1.85599 3.45705 3.38834 3.42406 1.85499 3.45996 1.82513 1.86010 1.83139 3.27278 1.82359 1.87062 1.83252 1.82536 1.90448 1.94208 1.90200 1.90280 1.92532 1.88725 2.01581 2.00852 1.83161 1.83646 1.92179 1.76154 1.80491 1.75213 1.85643 2.82781 1.79476 1.73868 1.83602 2.84570 1.65537 1.98371 1.84696 1.78774 2.08509 2.06741 1.81947 1.86820 1.75940 1.67895 2.18947 1.73362 2.19391 1.70813 1.85837 1.64694 1.90064 1.82526 3.22931 3.02210 2.90449 2.83524 3.00969 3.07393 2.95242 3.23650 3.04169 3.13945 3.07729 3.05766 3.18776 3.12226 -2.77621 1.36737 1.41649 -0.72312 -0.66288 -2.80249 0.11105 -1.79706 2.30902 0.40090 -0.01494 1.85919 -2.20395 -0.32982 1.04620 2.78295 -1.18074 -0.94476 0.79199 3.11149 -1.26469 -3.09733 0.66189 -1.17076 0.22802 -1.76346 2.11126 2.00464 0.01315 -2.39531 0.30106 2.14329 -1.46664 0.37559 -0.01535 -1.89047 -0.40499 -2.89950 1.32385 -0.25350 1.60054 0.64118 3.13328 -1.11021 0.82024 2.50432 -1.49003 -1.05426 0.62981 2.91865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001481 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.705843e-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 8 9 10 10 10 12 12 13 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 16 16 26 18 11 14 21 13 15 18 18 23 17 23 19 21 22 25 24 25 27 28 1.3918 1.4245 1.4067 1.4901 1.0353 1.0347 1.5097 1.5162 0.9831 1.8074 0.9716 0.9651 0.9808 1.7761 0.9798 0.9822 1.8291 1.793 1.8119 0.9816 1.8308 0.9658 0.9843 0.9691 1.7319 0.965 0.9899 0.9697 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 2 2 2 3 3 4 1 1 6 11 11 14 6 6 13 12 7 7 8 16 9 9 9 13 13 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 14 21 21 13 15 15 23 8 17 17 23 13 14 19 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.1221 111.274 108.9758 109.0248 110.3116 108.1269 115.4955 115.0857 104.9445 105.214 110.105 100.9233 103.4284 100.3796 106.3655 162.0267 102.832 99.6224 105.1966 163.0385 94.8583 113.678 105.8236 102.4246 119.4433 118.4543 104.2481 107.0393 100.7869 96.1984 125.4469 99.3262 125.7068 97.8686 106.4714 94.3709 108.887 104.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 16 12 10 10 20 5 5 16 12 10 10 6 7 8 13 14 21 25 6 7 8 13 14 21 12 16 26 18 18 20 23 12 16 26 18 18 20 9 10 1 1 8 4 1 9 10 1 1 8 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 185.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1524 166.4123 162.4445 172.4606 176.1228 169.1802 185.4379 174.2715 179.8687 176.3088 175.1795 182.646 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 4 4 1 1 7 7 1 1 6 6 11 11 11 21 21 21 11 11 14 14 6 6 6 15 15 15 7 7 17 17 6 13 12 12 12 7 8 16 16 16 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 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 6 7 6 7 6 7 13 15 13 15 8 17 8 17 9 13 19 9 13 19 22 25 22 25 9 14 19 9 14 19 27 28 27 28 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 -159.0643 78.3403 81.1571 -41.4383 -37.9811 -160.5764 6.3468 -102.9793 132.2882 22.9621 -0.8454 106.5349 -126.2674 -18.8871 59.9196 159.4468 -67.698 -54.1495 45.3777 178.233 -72.4614 -177.4428 37.9106 -67.0708 13.1 -101.0267 121.0051 114.8874 0.7607 -137.2075 17.2622 122.8205 -84.0219 21.5364 -0.8632 -108.3119 -23.2182 -166.1532 75.8371 -14.5824 91.6466 36.7932 179.5875 -63.5513 46.9906 143.4838 -85.3708 -60.4053 36.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0297785540 PCM SMD-Coulomb. 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0.000000 1.424504 2.294585 0.000000 1.406663 2.310053 2.305276 0.000000 1.490140 2.346543 2.392368 2.345958 0.000000 2.149561 3.256872 2.860142 2.514805 1.035339 0.000000 2.144418 2.789771 2.580360 3.260128 1.034700 1.641661 0.000000 3.481027 3.860612 3.124161 4.780167 2.942684 3.445900 1.981752 0.000000 2.934231 4.140741 3.247661 1.908677 3.337954 2.867227 4.153932 5.591816 0.000000 4.995381 6.294914 4.285887 4.659078 5.285845 4.742824 5.564790 6.064280 3.278685 0.000000 5.295663 6.502372 4.492879 4.884746 5.819111 5.386639 6.139140 6.579958 3.601532 0.965108 0.000000 3.493436 4.714009 3.941866 3.473143 2.540133 1.509707 2.914606 4.396850 2.921196 4.286423 5.091199 0.000000 3.514983 4.829888 3.855006 3.175161 2.953232 1.981456 3.486597 4.928875 2.142623 3.554977 4.320692 0.979766 0.000000 4.435353 5.759007 3.976779 3.912097 4.718500 4.123356 5.150266 5.958980 2.357625 0.980849 1.546071 3.662241 2.823482 0.000000 3.818919 5.058522 3.961203 4.042077 2.841766 1.943743 2.888747 3.962617 3.484903 4.077915 4.947010 0.982154 1.570619 3.660432 0.000000 3.483387 3.976623 3.447355 4.682744 2.543675 2.906746 1.516157 0.983117 5.397696 6.111173 6.731403 3.766727 4.440992 5.907059 3.360657 0.000000 3.808524 4.572655 3.625966 4.840011 2.821846 2.845162 1.939045 1.560792 5.198041 5.528082 6.227093 3.325164 3.989524 5.391200 2.711307 0.981634 0.000000 3.721626 5.006618 3.879289 2.843985 3.883324 3.203231 4.595961 5.947325 0.971630 2.766192 3.228422 2.777719 1.829134 1.793049 3.254282 5.696892 5.334762 0.000000 4.443777 5.639993 4.734791 3.369508 4.616432 3.920380 5.405640 6.861552 1.545526 3.367335 3.724484 3.391769 2.452622 2.407917 3.979477 6.567272 6.216919 0.965823 0.000000 3.972441 5.101245 2.896579 4.472644 4.057241 3.863271 3.844658 3.603405 4.108975 2.758340 3.233292 3.972363 3.816020 3.073338 3.394522 3.878206 3.345214 4.057207 4.991259 0.000000 4.200589 5.433003 3.224112 4.386250 4.383114 4.034855 4.378045 4.464814 3.642031 1.776125 2.294451 3.917803 3.532811 2.185618 3.451560 4.640935 4.074143 3.443777 4.319475 0.984340 0.000000 3.076517 4.154952 1.932293 3.683564 3.346367 3.333962 3.203802 3.133340 3.663107 3.114166 3.489239 3.781038 3.649584 3.186785 3.378400 3.466183 3.152038 3.835581 4.790291 0.969134 1.541987 0.000000 4.493521 5.613211 4.154213 5.116188 3.617242 3.118295 3.145166 3.187112 4.774905 4.361618 5.200749 2.762795 3.227553 4.336309 1.811896 2.784514 1.830815 4.577465 5.423033 2.710479 3.153634 2.985659 0.000000 5.454869 6.568618 5.053017 6.046831 4.566424 4.032478 4.058309 3.877102 5.562107 4.734791 5.599165 3.478607 3.913782 4.838985 2.498457 3.500498 2.519010 5.248542 6.047624 3.217502 3.612075 3.697447 0.965010 0.000000 4.224083 5.389571 3.611949 4.820253 3.669723 3.258562 3.272830 3.162124 4.429552 3.621409 4.391221 3.057632 3.263388 3.719573 2.200951 3.038746 2.197271 4.254159 5.158242 1.731911 2.228798 2.137056 0.989897 1.566156 0.000000 3.762218 3.898434 2.904712 5.053469 3.933239 4.567435 3.252573 1.807354 5.996580 6.146801 6.419499 5.612547 5.899745 6.182266 5.220009 2.772590 3.192939 6.452955 7.385541 3.614322 4.496350 3.042356 4.401442 5.050824 3.989172 0.000000 2.966832 3.198253 1.985654 4.189545 3.408043 4.047991 2.948040 2.115190 5.161957 5.499221 5.717531 5.144620 5.312585 5.462816 4.865411 2.932748 3.303908 5.676903 6.590034 3.207022 3.970106 2.453036 4.327212 5.082716 3.816318 0.969721 0.000000 4.386283 4.701039 3.317718 5.573463 4.555755 5.039185 3.873394 2.308636 6.268596 5.898150 6.147442 5.892551 6.119438 6.085386 5.377918 3.249656 3.418477 6.617137 7.570697 3.260208 4.182282 2.906750 4.320850 4.841235 3.790369 0.965938 1.531374 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:-.8607,1.6004,-.1504;-2.024,2.3391,-.3454;-.7302,.649,-1.2025;.275,2.4304,-.1392;-.9416,.9077,1.1665;-.0354,.6137,1.5718;-1.5283,.0555,1.1785;-2.5002,-1.436,.3077;2.0638,1.7807,.0058;3.2641,-.8778,-1.4915;3.4393,-.5415,-2.3789;1.2133,.0086,2.1667;1.9252,.3268,1.5735;3.1695,-.0805,-.9281;1.0729,-.9384,1.9472;-2.1899,-1.3077,1.2317;-1.3925,-1.8739,1.3164;2.8197,1.2224,.2531;3.5306,1.8316,.4902;.6977,-1.8695,-1.2955;1.6213,-1.5474,-1.4056;.1611,-1.0625,-1.3035;.3378,-2.4721,1.3225;.6244,-3.3644,1.5527;.5242,-2.3578,.3571;-2.868,-1.301,-1.4566;-2.2263,-.5908,-1.6118;-2.4974,-2.0676,-1.9128; 0.5921306 0.4909153 0.3989949 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. 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= 1.50D-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 3.30650677e+00 -4.84988198e-01 -8.32726578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.005169931 0.005919314 -0.002850096 0.001191633 -0.008240810 -0.006521792 -0.008408297 0.006655306 -0.001864785 0.001724036 -0.002360796 0.010166161 0.001445766 0.001367243 0.000187291 -0.001188197 -0.003929337 -0.002332109 -0.000802227 -0.002219737 0.004257878 -0.000278172 0.000069302 -0.000635127 -0.000522634 -0.003969052 -0.000873135 -0.000105585 0.002515461 -0.001221688 -0.003139992 -0.000770576 0.001132202 0.001633099 0.002422814 0.001534408 -0.001120020 0.000112016 0.001501320 0.002482775 -0.001264770 0.001463513 -0.000233031 0.000884665 -0.001419285 0.001466390 0.000441064 -0.002991380 -0.000175010 0.001332078 0.000636099 0.000385367 0.002013169 -0.001769860 0.000532910 0.001075865 0.002919335 -0.001340728 0.001337004 -0.001850926 -0.000413390 0.000460154 0.001007480 0.001395241 -0.005254522 0.000140367 0.002136645 -0.001025731 0.000293790 0.000258328 0.002590245 -0.000751889 -0.000501715 0.000673928 -0.000232978 0.000620236 0.001156636 -0.002347823 0.000842468 -0.003896499 0.000517458 -0.003055827 0.001905566 0.001905573 0.010166161 0.002778966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558144127310 -936.558145221514 -0.000001094204 -936.558145227177 -0.000000005664 -936.558145231498 -0.000000004321 -936.558145231847 -0.000000000349 -936.558145231873 -0.000000000026 -936.558145232 6 9.335137649181e+02 -4.122964010280e+03 1.301074896445e+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) PT27630.700S Fri May 5 10:48:49 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 1.004832 -0.421124 -0.448420 -0.430612 -0.909941 0.532719 0.543005 0.442248 0.313520 -0.751742 0.324212 -0.745261 0.401917 0.423695 0.381254 -0.821516 0.403808 -0.627828 0.340949 -0.747434 0.441962 0.324787 -0.774313 0.358894 0.418231 -0.584940 0.301642 0.305455 -0.00000 -24.66072 -24.65947 -24.65076 -19.16537 -19.14301 -19.13506 -19.13001 -19.12963 -19.12853 -19.12588 -19.12081 -6.87615 -1.21446 -1.17238 -1.16755 -1.06643 -1.03436 -1.02768 -1.02297 -1.01746 -1.01383 -1.00608 -1.00003 -0.60037 -0.57608 -0.55812 -0.55178 -0.54654 -0.53831 -0.53626 -0.53358 -0.53121 -0.52482 -0.51326 -0.50410 -0.44285 -0.43647 -0.43555 -0.42644 -0.42200 -0.41556 -0.41120 -0.40265 -0.40088 -0.39826 -0.39135 -0.38299 -0.38127 -0.37484 -0.33852 -0.33474 -0.33149 -0.33001 -0.32760 -0.32355 -0.32202 -0.00541 0.01900 0.02577 0.03272 0.05810 0.06563 0.07653 0.08388 0.08970 0.10440 0.11576 0.12489 0.13043 0.13687 0.14366 0.14619 0.15203 0.15515 0.16003 0.16730 0.17214 0.18065 0.18893 0.19026 0.19717 0.19989 0.20533 0.21051 0.21299 0.21937 0.23247 0.23369 0.23825 0.24589 0.25062 0.25362 0.25877 0.26753 0.27054 0.27226 0.27715 0.27980 0.28295 0.28741 0.29032 0.29478 0.29722 0.30026 0.31163 0.31512 0.32501 0.33851 0.34910 0.35387 0.36318 0.38317 0.39305 0.40894 0.42507 0.43618 0.44568 0.45471 0.46373 0.46915 0.48315 0.49372 0.50735 0.51605 0.52756 0.53164 0.54892 0.55438 0.56004 0.56885 0.57709 0.58379 0.58928 0.60374 0.62086 0.62388 0.62964 0.64502 0.67321 0.68333 0.68456 0.69733 0.71391 0.79447 0.92883 0.94372 0.95073 0.96178 0.97169 0.98710 0.99769 1.00075 1.01022 1.01142 1.02109 1.03010 1.03612 1.04867 1.06392 1.07116 1.07455 1.08196 1.09186 1.10370 1.11271 1.11478 1.13993 1.14916 1.15936 1.18608 1.23676 1.25309 1.26853 1.27047 1.27385 1.28432 1.28949 1.30677 1.30861 1.32156 1.33226 1.34248 1.34950 1.35313 1.36706 1.37833 1.38203 1.39801 1.40224 1.41353 1.41928 1.43189 1.43591 1.45396 1.46069 1.46394 1.48784 1.48899 1.50117 1.51461 1.53581 1.56689 1.57657 1.59103 1.59921 1.60788 1.61569 1.64310 1.64839 1.66886 1.68962 1.70532 1.72217 1.74132 1.74679 1.75058 1.76610 1.78763 1.83054 1.83880 1.84459 1.99435 2.01330 2.02051 2.02447 2.03813 2.04672 2.08294 2.14614 2.17308 2.20851 2.22209 2.23053 2.26259 2.26832 2.29513 2.30860 2.32670 2.35792 2.37450 2.42360 2.43369 2.46147 2.48214 2.54562 2.57331 2.60816 2.61774 2.67578 2.68157 2.70985 2.71614 2.75321 2.76509 2.76934 2.80606 2.81646 2.85613 2.89986 2.94687 3.07412 3.08608 3.09544 3.09886 3.10573 3.11233 3.12170 3.12746 3.13970 3.15449 3.16656 3.17017 3.17889 3.20598 3.24162 3.29127 3.30705 3.30821 3.31300 3.32569 3.32977 3.34212 3.36220 3.46198 3.60525 3.66476 3.69348 3.70188 3.70701 3.72593 3.74365 3.76998 3.79348 3.80383 3.80943 3.81252 3.83123 3.83816 3.87661 3.89030 3.90089 3.90233 3.91597 3.92511 3.92947 3.94568 3.95575 3.96249 3.96892 4.08266 4.23285 4.24428 4.37634 4.64593 4.65041 4.99230 5.00805 5.01401 5.01985 5.03223 5.03295 5.06249 5.11951 5.36219 5.37527 5.39242 5.41843 5.44308 5.46468 5.46835 5.56197 5.61402 5.62908 5.65570 5.66649 5.67563 5.71072 5.72643 5.74132 6.31750 6.33123 6.34751 6.41375 6.43456 6.44032 6.50136 6.62795 6.66271 14.55649 49.87405 49.88311 49.89412 49.90200 49.92380 49.93835 49.95098 49.98887 66.82125 66.83838 66.85640 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 1.048785 -0.394687 -0.443419 -0.452992 -0.901943 0.559772 0.532180 0.423466 0.325366 -0.752679 0.324973 -0.747964 0.383036 0.421070 0.384752 -0.790433 0.393754 -0.665265 0.346239 -0.736690 0.428359 0.315817 -0.750363 0.362518 0.393229 -0.613682 0.297493 0.309308 -0.00000 3.14909360e+00 -1.39148965e+00 -5.83124129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0042 -3.5368 -1.4822 8.8754 -80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258 -2.9042 3.5578 -0.6536 17.0253 -0.0813 -2.1258 101.0190 -56.4275 -47.5091 30.6732 44.4221 -11.0599 20.1114 -5.6856 22.9344 -18.3792 -1740.5926 -1080.2996 -765.9430 164.6761 -29.3050 83.1314 -64.6917 -62.1675 -7.2209 -456.5737 -373.0502 -300.7297 18.7156 65.1928 1.9471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5581452 4.314E-9 2.098E-5 -2.504397,-9.3136226,11.8180196,4.8136884,-0.2533674,-5.3940281 C01 [X(B1F3H16O8)] -1.6868404 2.6433186 1.5363933 0.000006400 0.000039002 0.000042309 -0.000026549 -0.000013341 0.000004381 -0.000021200 0.000002169 0.000000941 -0.000006351 -0.000013526 -0.000039116 -0.000018304 -0.000053271 -0.000015623 0.000000773 0.000006861 0.000022419 -0.000017148 -0.000003194 -0.000013969 -0.000011454 -0.000009637 0.000005874 0.000007336 0.000022586 -0.000003039 0.000001572 -0.000007303 0.000041816 0.000030441 0.000040854 0.000009910 -0.000004103 -0.000008523 -0.000031160 0.000031466 -0.000009820 -0.000040439 0.000022394 0.000027293 -0.000013044 0.000021142 -0.000008375 0.000015315 -0.000000472 0.000008464 -0.000004043 -0.000031896 -0.000047803 -0.000032123 0.000031166 -0.000005891 0.000032602 0.000007857 0.000000781 -0.000010472 0.000031914 -0.000003624 0.000028435 0.000021859 0.000002706 -0.000018814 -0.000026386 0.000020384 0.000006281 -0.000009210 0.000025775 0.000000119 0.000020497 -0.000024283 -0.000009465 0.000009484 0.000004361 -0.000003456 -0.000016957 -0.000002319 0.000000352 -0.000026453 0.000005825 0.000001869 -0.000027816 0.000003851 0.000022142 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; Gaussian 16 GINC-CIBELES2-050 LAMSABHI Optimization 8h2O-BF3/ CONF41 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; Optimization 8h2O-BF3/ CONF41 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/CONF41/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 8 9 10 10 10 12 12 13 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 16 16 26 18 11 14 21 13 15 18 18 23 17 23 19 21 22 25 24 25 27 28 1.3918 1.4245 1.4067 1.4901 1.0353 1.0347 1.5097 1.5162 0.9831 1.8074 0.9716 0.9651 0.9808 1.7761 0.9798 0.9822 1.8291 1.793 1.8119 0.9816 1.8308 0.9658 0.9843 0.9691 1.7319 0.965 0.9899 0.9697 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 2 2 2 3 3 4 1 1 6 11 11 14 6 6 13 12 7 7 8 16 9 9 9 13 13 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 14 21 21 13 15 15 23 8 17 17 23 13 14 19 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.1221 111.274 108.9758 109.0248 110.3116 108.1269 115.4955 115.0857 104.9445 105.214 110.105 100.9233 103.4284 100.3796 106.3655 162.0267 102.832 99.6224 105.1966 163.0385 94.8583 113.678 105.8236 102.4246 119.4433 118.4543 104.2481 107.0393 100.7869 96.1984 125.4469 99.3262 125.7068 97.8686 106.4714 94.3709 108.887 104.5839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 12 10 10 20 5 5 16 12 10 10 20 6 7 8 13 14 21 25 6 7 8 13 14 21 25 12 16 26 18 18 20 23 12 16 26 18 18 20 23 9 10 1 1 8 4 1 9 10 1 1 8 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 185.0144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1524 166.4123 162.4445 172.4606 176.1228 169.1802 185.4379 174.2715 179.8687 176.3088 175.1795 182.646 178.8968 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 7 7 1 1 6 6 11 11 11 21 21 21 11 11 14 14 6 6 6 15 15 15 7 7 17 17 6 13 12 12 12 7 8 16 16 16 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 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 20 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 23 6 7 6 7 6 7 13 15 13 15 8 17 8 17 9 13 19 9 13 19 22 25 22 25 9 14 19 9 14 19 27 28 27 28 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 24 -159.0643 78.3403 81.1571 -41.4383 -37.9811 -160.5764 6.3468 -102.9793 132.2882 22.9621 -0.8454 106.5349 -126.2674 -18.8871 59.9196 159.4468 -67.698 -54.1495 45.3777 178.233 -72.4614 -177.4428 37.9106 -67.0708 13.1 -101.0267 121.0051 114.8874 0.7607 -137.2075 17.2622 122.8205 -84.0219 21.5364 -0.8632 -108.3119 -23.2182 -166.1532 75.8371 -14.5824 91.6466 36.7932 179.5875 -63.5513 46.9906 143.4838 -85.3708 -60.4053 36.0879 167.2333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00037 0.00049 0.00140 0.00175 0.00249 0.00300 0.00335 0.00454 0.00482 0.00489 0.00582 0.00655 0.00678 0.00789 0.00851 0.00883 0.00948 0.01002 0.01081 0.01094 0.01242 0.01292 0.01362 0.01410 0.01443 0.01486 0.01685 0.01783 0.01937 0.02021 0.02118 0.02203 0.02290 0.02345 0.02539 0.02838 0.02880 0.03252 0.03354 0.04051 0.04825 0.05122 0.05357 0.05629 0.06154 0.06524 0.06717 0.07804 0.08199 0.08793 0.09954 0.10431 0.14403 0.18592 0.20386 0.24123 0.26189 0.28080 0.29224 0.33432 0.39084 0.41183 0.42786 0.43201 0.45107 0.45477 0.46182 0.46876 0.47729 0.49528 0.50335 0.50405 0.52463 0.52499 0.52648 0.52736 0.54050 Angle between quadratic step and forces= 76.95 degrees. 1 2 3 0.00110459 0.00000173 0.00000000 0.00000138 0.00000071 0.00000071 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.63005 2.69192 2.65821 2.81596 1.95651 1.95530 2.85293 2.86512 1.85782 3.41540 1.83611 1.82379 1.85354 3.35639 1.85149 1.85600 3.45656 3.38837 3.42399 1.85502 3.45974 1.82514 1.86013 1.83140 3.27284 1.82360 1.87063 1.83251 1.82536 1.90454 1.94210 1.90199 1.90284 1.92530 1.88717 2.01578 2.00862 1.83163 1.83633 1.92169 1.76144 1.80517 1.75195 1.85643 2.82790 1.79476 1.73874 1.83603 2.84556 1.65559 1.98406 1.84697 1.78765 2.08468 2.06742 1.81947 1.86819 1.75906 1.67898 2.18946 1.73357 2.19400 1.70813 1.85828 1.64708 1.90044 1.82533 3.22911 3.02208 2.90444 2.83519 3.01001 3.07392 2.95275 3.23650 3.04161 3.13930 3.07717 3.05746 3.18777 3.12234 -2.77620 1.36730 1.41646 -0.72324 -0.66289 -2.80259 0.11077 -1.79733 2.30887 0.40076 -0.01476 1.85939 -2.20378 -0.32964 1.04579 2.78287 -1.18155 -0.94509 0.79199 3.11075 -1.26469 -3.09696 0.66166 -1.17061 0.22864 -1.76325 2.11194 2.00516 0.01328 -2.39472 0.30128 2.14362 -1.46646 0.37588 -0.01507 -1.89040 -0.40523 -2.89992 1.32361 -0.25451 1.59954 0.64216 3.13439 -1.10918 0.82014 2.50426 -1.49000 -1.05427 0.62985 2.91877 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 -0.00014 -0.00019 0.00021 0.00004 -0.00063 -0.00008 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00090 -0.00012 -0.00006 0.00129 -0.00003 0.00032 -0.00008 0.00104 -0.00003 -0.00011 -0.00004 -0.00051 -0.00004 -0.00001 0.00001 0.00001 -0.00014 -0.00013 0.00007 0.00001 0.00004 0.00015 0.00011 0.00018 -0.00003 0.00008 0.00071 -0.00057 0.00025 0.00069 -0.00000 -0.00066 -0.00024 0.00020 -0.00004 -0.00003 -0.00063 -0.00180 -0.00000 0.00005 0.00296 -0.00069 0.00005 0.00070 0.00159 0.00037 0.00141 -0.00018 -0.00116 -0.00098 0.00014 -0.00029 -0.00035 -0.00016 0.00039 0.00038 -0.00002 -0.00043 0.00058 0.00027 -0.00030 -0.00004 0.00005 -0.00058 0.00009 0.00108 0.00013 -0.00021 0.00120 0.00099 0.00130 0.00110 0.00118 0.00097 0.00006 -0.00025 0.00037 0.00006 -0.00113 -0.00110 -0.00150 -0.00146 0.00026 -0.00071 0.00329 -0.00019 -0.00116 0.00284 0.00303 0.00102 0.00311 0.00110 -0.00111 0.00096 -0.00107 -0.00038 0.00169 -0.00034 -0.00053 -0.00091 -0.00061 -0.00099 0.00037 -0.00015 -0.00010 -0.00023 -0.00105 0.00785 0.00765 -0.00742 -0.00588 -0.00716 0.00009 0.00033 -0.00162 -0.00069 -0.00045 -0.00241 0.00009 0.00010 -0.00014 -0.00019 0.00021 0.00004 -0.00063 -0.00008 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00090 -0.00012 -0.00006 0.00129 -0.00003 0.00032 -0.00008 0.00104 -0.00003 -0.00011 -0.00004 -0.00051 -0.00004 -0.00001 0.00001 0.00001 -0.00014 -0.00013 0.00007 0.00001 0.00004 0.00015 0.00012 0.00017 -0.00003 0.00008 0.00071 -0.00057 0.00025 0.00069 -0.00000 -0.00066 -0.00024 0.00019 -0.00004 -0.00003 -0.00063 -0.00180 -0.00001 0.00005 0.00296 -0.00070 0.00005 0.00070 0.00159 0.00037 0.00141 -0.00018 -0.00116 -0.00098 0.00014 -0.00029 -0.00035 -0.00016 0.00039 0.00037 -0.00002 -0.00043 0.00058 0.00027 -0.00030 -0.00004 0.00004 -0.00058 0.00009 0.00109 0.00013 -0.00021 0.00120 0.00099 0.00130 0.00110 0.00118 0.00097 0.00006 -0.00025 0.00037 0.00006 -0.00113 -0.00110 -0.00150 -0.00146 0.00027 -0.00071 0.00329 -0.00019 -0.00116 0.00284 0.00303 0.00102 0.00311 0.00110 -0.00111 0.00096 -0.00107 -0.00038 0.00169 -0.00034 -0.00053 -0.00091 -0.00061 -0.00099 0.00037 -0.00015 -0.00009 -0.00023 -0.00105 0.00785 0.00765 -0.00742 -0.00588 -0.00716 0.00009 0.00033 -0.00162 -0.00069 -0.00045 -0.00241 2.63014 2.69202 2.65807 2.81576 1.95672 1.95534 2.85230 2.86505 1.85781 3.41539 1.83609 1.82375 1.85352 3.35729 1.85137 1.85594 3.45785 3.38835 3.42431 1.85494 3.46078 1.82511 1.86002 1.83136 3.27233 1.82356 1.87063 1.83252 1.82537 1.90440 1.94197 1.90206 1.90285 1.92534 1.88732 2.01589 2.00880 1.83160 1.83641 1.92240 1.76087 1.80542 1.75264 1.85643 2.82724 1.79452 1.73893 1.83599 2.84553 1.65496 1.98226 1.84697 1.78770 2.08764 2.06672 1.81952 1.86889 1.76065 1.67934 2.19087 1.73338 2.19284 1.70715 1.85841 1.64680 1.90009 1.82517 3.22950 3.02246 2.90442 2.83476 3.01059 3.07419 2.95245 3.23647 3.04166 3.13872 3.07726 3.05854 3.18791 3.12213 -2.77500 1.36829 1.41776 -0.72214 -0.66172 -2.80162 0.11083 -1.79758 2.30924 0.40082 -0.01589 1.85829 -2.20528 -0.33111 1.04606 2.78216 -1.17826 -0.94527 0.79083 3.11359 -1.26166 -3.09594 0.66477 -1.16951 0.22753 -1.76229 2.11087 2.00479 0.01497 -2.39506 0.30075 2.14271 -1.46707 0.37489 -0.01469 -1.89055 -0.40533 -2.90016 1.32255 -0.24666 1.60719 0.63475 3.12851 -1.11634 0.82024 2.50460 -1.49162 -1.05496 0.62940 2.91636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003461 0.001105 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.210710e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.8367120496 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) -0.0307241469 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391761 0.000000 1.424504 2.294585 0.000000 1.406663 2.310053 2.305276 0.000000 1.490140 2.346543 2.392368 2.345958 0.000000 2.149561 3.256872 2.860142 2.514805 1.035339 0.000000 2.144418 2.789771 2.580360 3.260128 1.034700 1.641661 0.000000 3.481027 3.860612 3.124161 4.780167 2.942684 3.445900 1.981752 0.000000 2.934231 4.140741 3.247661 1.908677 3.337954 2.867227 4.153932 5.591816 0.000000 4.995381 6.294914 4.285887 4.659078 5.285845 4.742824 5.564790 6.064280 3.278685 0.000000 5.295663 6.502372 4.492879 4.884746 5.819111 5.386639 6.139140 6.579958 3.601532 0.965108 0.000000 3.493436 4.714009 3.941866 3.473143 2.540133 1.509707 2.914606 4.396850 2.921196 4.286423 5.091199 0.000000 3.514983 4.829888 3.855006 3.175161 2.953232 1.981456 3.486597 4.928875 2.142623 3.554977 4.320692 0.979766 0.000000 4.435353 5.759007 3.976779 3.912097 4.718500 4.123356 5.150266 5.958980 2.357625 0.980849 1.546071 3.662241 2.823482 0.000000 3.818919 5.058522 3.961203 4.042077 2.841766 1.943743 2.888747 3.962617 3.484903 4.077915 4.947010 0.982154 1.570619 3.660432 0.000000 3.483387 3.976623 3.447355 4.682744 2.543675 2.906746 1.516157 0.983117 5.397696 6.111173 6.731403 3.766727 4.440992 5.907059 3.360657 0.000000 3.808524 4.572655 3.625966 4.840011 2.821846 2.845162 1.939045 1.560792 5.198041 5.528082 6.227093 3.325164 3.989524 5.391200 2.711307 0.981634 0.000000 3.721626 5.006618 3.879289 2.843985 3.883324 3.203231 4.595961 5.947325 0.971630 2.766192 3.228422 2.777719 1.829134 1.793049 3.254282 5.696892 5.334762 0.000000 4.443777 5.639993 4.734791 3.369508 4.616432 3.920380 5.405640 6.861552 1.545526 3.367335 3.724484 3.391769 2.452622 2.407917 3.979477 6.567272 6.216919 0.965823 0.000000 3.972441 5.101245 2.896579 4.472644 4.057241 3.863271 3.844658 3.603405 4.108975 2.758340 3.233292 3.972363 3.816020 3.073338 3.394522 3.878206 3.345214 4.057207 4.991259 0.000000 4.200589 5.433003 3.224112 4.386250 4.383114 4.034855 4.378045 4.464814 3.642031 1.776125 2.294451 3.917803 3.532811 2.185618 3.451560 4.640935 4.074143 3.443777 4.319475 0.984340 0.000000 3.076517 4.154952 1.932293 3.683564 3.346367 3.333962 3.203802 3.133340 3.663107 3.114166 3.489239 3.781038 3.649584 3.186785 3.378400 3.466183 3.152038 3.835581 4.790291 0.969134 1.541987 0.000000 4.493521 5.613211 4.154213 5.116188 3.617242 3.118295 3.145166 3.187112 4.774905 4.361618 5.200749 2.762795 3.227553 4.336309 1.811896 2.784514 1.830815 4.577465 5.423033 2.710479 3.153634 2.985659 0.000000 5.454869 6.568618 5.053017 6.046831 4.566424 4.032478 4.058309 3.877102 5.562107 4.734791 5.599165 3.478607 3.913782 4.838985 2.498457 3.500498 2.519010 5.248542 6.047624 3.217502 3.612075 3.697447 0.965010 0.000000 4.224083 5.389571 3.611949 4.820253 3.669723 3.258562 3.272830 3.162124 4.429552 3.621409 4.391221 3.057632 3.263388 3.719573 2.200951 3.038746 2.197271 4.254159 5.158242 1.731911 2.228798 2.137056 0.989897 1.566156 0.000000 3.762218 3.898434 2.904712 5.053469 3.933239 4.567435 3.252573 1.807354 5.996580 6.146801 6.419499 5.612547 5.899745 6.182266 5.220009 2.772590 3.192939 6.452955 7.385541 3.614322 4.496350 3.042356 4.401442 5.050824 3.989172 0.000000 2.966832 3.198253 1.985654 4.189545 3.408043 4.047991 2.948040 2.115190 5.161957 5.499221 5.717531 5.144620 5.312585 5.462816 4.865411 2.932748 3.303908 5.676903 6.590034 3.207022 3.970106 2.453036 4.327212 5.082716 3.816318 0.969721 0.000000 4.386283 4.701039 3.317718 5.573463 4.555755 5.039185 3.873394 2.308636 6.268596 5.898150 6.147442 5.892551 6.119438 6.085386 5.377918 3.249656 3.418477 6.617137 7.570697 3.260208 4.182282 2.906750 4.320850 4.841235 3.790369 0.965938 1.531374 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:-.8607,1.6004,-.1504;-2.024,2.3391,-.3454;-.7302,.649,-1.2025;.275,2.4304,-.1392;-.9416,.9077,1.1665;-.0354,.6137,1.5718;-1.5283,.0555,1.1785;-2.5002,-1.436,.3077;2.0638,1.7807,.0058;3.2641,-.8778,-1.4915;3.4393,-.5415,-2.3789;1.2133,.0086,2.1667;1.9252,.3268,1.5735;3.1695,-.0805,-.9281;1.0729,-.9384,1.9472;-2.1899,-1.3077,1.2317;-1.3925,-1.8739,1.3164;2.8197,1.2224,.2531;3.5306,1.8316,.4902;.6977,-1.8695,-1.2955;1.6213,-1.5474,-1.4056;.1611,-1.0625,-1.3035;.3378,-2.4721,1.3225;.6244,-3.3644,1.5527;.5242,-2.3578,.3571;-2.868,-1.301,-1.4566;-2.2263,-.5908,-1.6118;-2.4974,-2.0676,-1.9128; 0.5921306 0.4909153 0.3989949 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= 1.50D-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 Closed 1 1 1 -936.558145231894 -936.558145232 1 9.335137631908e+02 -4.122963991712e+03 1.301074879604e+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= 870000000 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= 3.98D+01 1.07D+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= 1.84D+00 1.51D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.08D-02 2.39D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.16D-04 9.32D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D-07 3.44D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.68D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.15D-13 3.97D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.48D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.628 2.121 105.125 1.764 -0.779 101.550 100.987 1.335 99.960 1.294 -0.497 94.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7750.900S Fri May 5 11:04:59 2023 -24.66072 -24.65947 -24.65076 -19.16537 -19.14301 -19.13506 -19.13001 -19.12963 -19.12853 -19.12588 -19.12081 -6.87615 -1.21446 -1.17238 -1.16755 -1.06643 -1.03436 -1.02768 -1.02297 -1.01746 -1.01383 -1.00608 -1.00003 -0.60037 -0.57608 -0.55812 -0.55178 -0.54654 -0.53831 -0.53626 -0.53358 -0.53121 -0.52482 -0.51326 -0.50410 -0.44285 -0.43647 -0.43555 -0.42644 -0.42200 -0.41556 -0.41120 -0.40265 -0.40088 -0.39826 -0.39135 -0.38299 -0.38127 -0.37484 -0.33852 -0.33474 -0.33149 -0.33001 -0.32760 -0.32355 -0.32202 -0.00541 0.01900 0.02577 0.03272 0.05810 0.06563 0.07653 0.08388 0.08970 0.10440 0.11576 0.12489 0.13043 0.13687 0.14366 0.14619 0.15203 0.15515 0.16003 0.16730 0.17214 0.18065 0.18893 0.19026 0.19717 0.19989 0.20533 0.21051 0.21299 0.21937 0.23247 0.23369 0.23825 0.24589 0.25062 0.25362 0.25877 0.26753 0.27054 0.27226 0.27715 0.27980 0.28295 0.28741 0.29032 0.29478 0.29722 0.30026 0.31163 0.31512 0.32501 0.33851 0.34910 0.35388 0.36318 0.38317 0.39305 0.40894 0.42507 0.43618 0.44568 0.45471 0.46373 0.46915 0.48315 0.49372 0.50735 0.51605 0.52756 0.53164 0.54892 0.55438 0.56004 0.56885 0.57709 0.58379 0.58928 0.60374 0.62086 0.62388 0.62964 0.64502 0.67321 0.68333 0.68456 0.69733 0.71391 0.79447 0.92883 0.94372 0.95073 0.96178 0.97169 0.98710 0.99769 1.00075 1.01022 1.01142 1.02109 1.03010 1.03612 1.04867 1.06392 1.07116 1.07455 1.08196 1.09186 1.10370 1.11271 1.11478 1.13993 1.14916 1.15936 1.18608 1.23676 1.25309 1.26853 1.27047 1.27385 1.28432 1.28949 1.30677 1.30861 1.32156 1.33226 1.34248 1.34950 1.35313 1.36706 1.37833 1.38203 1.39801 1.40224 1.41353 1.41928 1.43189 1.43591 1.45396 1.46069 1.46394 1.48784 1.48899 1.50117 1.51461 1.53581 1.56689 1.57657 1.59103 1.59921 1.60788 1.61569 1.64310 1.64839 1.66886 1.68962 1.70532 1.72217 1.74132 1.74679 1.75058 1.76610 1.78763 1.83054 1.83880 1.84459 1.99435 2.01330 2.02051 2.02447 2.03813 2.04672 2.08294 2.14614 2.17308 2.20851 2.22209 2.23053 2.26259 2.26832 2.29513 2.30860 2.32670 2.35792 2.37450 2.42360 2.43369 2.46147 2.48214 2.54562 2.57331 2.60816 2.61774 2.67578 2.68157 2.70985 2.71614 2.75321 2.76509 2.76934 2.80606 2.81646 2.85613 2.89986 2.94687 3.07412 3.08608 3.09544 3.09886 3.10573 3.11233 3.12170 3.12746 3.13970 3.15449 3.16656 3.17017 3.17889 3.20598 3.24162 3.29127 3.30705 3.30821 3.31300 3.32569 3.32977 3.34212 3.36220 3.46198 3.60525 3.66476 3.69348 3.70188 3.70701 3.72593 3.74365 3.76998 3.79348 3.80383 3.80943 3.81252 3.83123 3.83816 3.87661 3.89030 3.90089 3.90233 3.91597 3.92511 3.92947 3.94568 3.95575 3.96249 3.96892 4.08266 4.23285 4.24428 4.37634 4.64593 4.65041 4.99230 5.00805 5.01401 5.01985 5.03223 5.03295 5.06249 5.11951 5.36219 5.37527 5.39242 5.41843 5.44308 5.46468 5.46835 5.56197 5.61402 5.62908 5.65570 5.66649 5.67563 5.71072 5.72643 5.74132 6.31750 6.33123 6.34751 6.41375 6.43456 6.44032 6.50136 6.62795 6.66271 14.55649 49.87405 49.88311 49.89412 49.90200 49.92380 49.93835 49.95098 49.98887 66.82125 66.83838 66.85640 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 1.048785 -0.394688 -0.443419 -0.452992 -0.901943 0.559772 0.532180 0.423466 0.325366 -0.752679 0.324973 -0.747964 0.383036 0.421070 0.384752 -0.790433 0.393754 -0.665265 0.346239 -0.736690 0.428359 0.315817 -0.750363 0.362518 0.393229 -0.613682 0.297493 0.309308 -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 1.048785 -0.394688 -0.443419 -0.452992 0.190009 -0.006635 0.019825 0.026787 0.006340 0.007486 0.005384 -0.006882 0.00000 3.14909351e+00 -1.39148956e+00 -5.83124301e-01 1.07627901e+02 2.12086133e+00 1.05125216e+02 1.76418468e+00 -7.78694112e-01 1.01550437e+02 -8.7633 -6.2470 -0.0005 0.0002 0.0008 22.9123 32.0273 39.1099 46.2446 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 25.8981 38.9269 45.7179 56.9279 58.6431 69.5403 90.4119 105.6742 112.5379 120.9424 131.2091 139.6481 162.8971 195.4473 199.2265 207.2218 220.3278 231.1018 240.7531 256.3035 260.1704 266.8399 274.7748 284.2631 300.7306 319.5053 327.2585 357.7897 367.2451 374.8920 405.5558 448.7102 455.0822 491.2496 501.3180 510.9881 517.4356 567.1339 577.1173 601.9315 667.1178 697.4024 738.5385 768.2903 775.5040 809.3519 836.3203 869.4892 933.4136 981.1918 1026.5648 1041.6956 1188.3442 1332.3797 1584.8189 1603.2706 1609.5226 1612.1314 1626.9002 1644.4492 1650.1743 1772.4371 2372.6885 2566.7158 3278.3451 3403.0895 3441.7515 3457.2196 3482.7796 3491.4118 3523.8582 3698.4998 3728.8170 3750.3819 3828.8024 3832.1104 3832.4977 3833.2221 5.3956 7.9557 7.3754 5.2587 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-0.000024273 -0.000009468 0.000009459 0.000004350 -0.000003452 -0.000016956 -0.000002327 0.000000338 -0.000026450 0.000005825 0.000001888 -0.000027822 0.000003857 0.000022139 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; 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/ CONF41 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 56 951.8367120496 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) -0.0307241469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391761 0.000000 1.424504 2.294585 0.000000 1.406663 2.310053 2.305276 0.000000 1.490140 2.346543 2.392368 2.345958 0.000000 2.149561 3.256872 2.860142 2.514805 1.035339 0.000000 2.144418 2.789771 2.580360 3.260128 1.034700 1.641661 0.000000 3.481027 3.860612 3.124161 4.780167 2.942684 3.445900 1.981752 0.000000 2.934231 4.140741 3.247661 1.908677 3.337954 2.867227 4.153932 5.591816 0.000000 4.995381 6.294914 4.285887 4.659078 5.285845 4.742824 5.564790 6.064280 3.278685 0.000000 5.295663 6.502372 4.492879 4.884746 5.819111 5.386639 6.139140 6.579958 3.601532 0.965108 0.000000 3.493436 4.714009 3.941866 3.473143 2.540133 1.509707 2.914606 4.396850 2.921196 4.286423 5.091199 0.000000 3.514983 4.829888 3.855006 3.175161 2.953232 1.981456 3.486597 4.928875 2.142623 3.554977 4.320692 0.979766 0.000000 4.435353 5.759007 3.976779 3.912097 4.718500 4.123356 5.150266 5.958980 2.357625 0.980849 1.546071 3.662241 2.823482 0.000000 3.818919 5.058522 3.961203 4.042077 2.841766 1.943743 2.888747 3.962617 3.484903 4.077915 4.947010 0.982154 1.570619 3.660432 0.000000 3.483387 3.976623 3.447355 4.682744 2.543675 2.906746 1.516157 0.983117 5.397696 6.111173 6.731403 3.766727 4.440992 5.907059 3.360657 0.000000 3.808524 4.572655 3.625966 4.840011 2.821846 2.845162 1.939045 1.560792 5.198041 5.528082 6.227093 3.325164 3.989524 5.391200 2.711307 0.981634 0.000000 3.721626 5.006618 3.879289 2.843985 3.883324 3.203231 4.595961 5.947325 0.971630 2.766192 3.228422 2.777719 1.829134 1.793049 3.254282 5.696892 5.334762 0.000000 4.443777 5.639993 4.734791 3.369508 4.616432 3.920380 5.405640 6.861552 1.545526 3.367335 3.724484 3.391769 2.452622 2.407917 3.979477 6.567272 6.216919 0.965823 0.000000 3.972441 5.101245 2.896579 4.472644 4.057241 3.863271 3.844658 3.603405 4.108975 2.758340 3.233292 3.972363 3.816020 3.073338 3.394522 3.878206 3.345214 4.057207 4.991259 0.000000 4.200589 5.433003 3.224112 4.386250 4.383114 4.034855 4.378045 4.464814 3.642031 1.776125 2.294451 3.917803 3.532811 2.185618 3.451560 4.640935 4.074143 3.443777 4.319475 0.984340 0.000000 3.076517 4.154952 1.932293 3.683564 3.346367 3.333962 3.203802 3.133340 3.663107 3.114166 3.489239 3.781038 3.649584 3.186785 3.378400 3.466183 3.152038 3.835581 4.790291 0.969134 1.541987 0.000000 4.493521 5.613211 4.154213 5.116188 3.617242 3.118295 3.145166 3.187112 4.774905 4.361618 5.200749 2.762795 3.227553 4.336309 1.811896 2.784514 1.830815 4.577465 5.423033 2.710479 3.153634 2.985659 0.000000 5.454869 6.568618 5.053017 6.046831 4.566424 4.032478 4.058309 3.877102 5.562107 4.734791 5.599165 3.478607 3.913782 4.838985 2.498457 3.500498 2.519010 5.248542 6.047624 3.217502 3.612075 3.697447 0.965010 0.000000 4.224083 5.389571 3.611949 4.820253 3.669723 3.258562 3.272830 3.162124 4.429552 3.621409 4.391221 3.057632 3.263388 3.719573 2.200951 3.038746 2.197271 4.254159 5.158242 1.731911 2.228798 2.137056 0.989897 1.566156 0.000000 3.762218 3.898434 2.904712 5.053469 3.933239 4.567435 3.252573 1.807354 5.996580 6.146801 6.419499 5.612547 5.899745 6.182266 5.220009 2.772590 3.192939 6.452955 7.385541 3.614322 4.496350 3.042356 4.401442 5.050824 3.989172 0.000000 2.966832 3.198253 1.985654 4.189545 3.408043 4.047991 2.948040 2.115190 5.161957 5.499221 5.717531 5.144620 5.312585 5.462816 4.865411 2.932748 3.303908 5.676903 6.590034 3.207022 3.970106 2.453036 4.327212 5.082716 3.816318 0.969721 0.000000 4.386283 4.701039 3.317718 5.573463 4.555755 5.039185 3.873394 2.308636 6.268596 5.898150 6.147442 5.892551 6.119438 6.085386 5.377918 3.249656 3.418477 6.617137 7.570697 3.260208 4.182282 2.906750 4.320850 4.841235 3.790369 0.965938 1.531374 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:-.8607,1.6004,-.1504;-2.024,2.3391,-.3454;-.7302,.649,-1.2025;.275,2.4304,-.1392;-.9416,.9077,1.1665;-.0354,.6137,1.5718;-1.5283,.0555,1.1785;-2.5002,-1.436,.3077;2.0638,1.7807,.0058;3.2641,-.8778,-1.4915;3.4393,-.5415,-2.3789;1.2133,.0086,2.1667;1.9252,.3268,1.5735;3.1695,-.0805,-.9281;1.0729,-.9384,1.9472;-2.1899,-1.3077,1.2317;-1.3925,-1.8739,1.3164;2.8197,1.2224,.2531;3.5306,1.8316,.4902;.6977,-1.8695,-1.2955;1.6213,-1.5474,-1.4056;.1611,-1.0625,-1.3035;.3378,-2.4721,1.3225;.6244,-3.3644,1.5527;.5242,-2.3578,.3571;-2.868,-1.301,-1.4566;-2.2263,-.5908,-1.6118;-2.4974,-2.0676,-1.9128; 0.5921306 0.4909153 0.3989949 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= 1.50D-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 Closed 1 1 1 -936.558145231875 -936.558145232 1 9.335137645506e+02 -4.122963990413e+03 1.301074876946e+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. PT108.100S Fri May 5 11:05:13 2023 -24.66072 -24.65947 -24.65076 -19.16537 -19.14301 -19.13506 -19.13001 -19.12963 -19.12853 -19.12588 -19.12081 -6.87615 -1.21446 -1.17238 -1.16755 -1.06643 -1.03436 -1.02768 -1.02297 -1.01746 -1.01383 -1.00608 -1.00003 -0.60037 -0.57608 -0.55812 -0.55178 -0.54654 -0.53831 -0.53626 -0.53358 -0.53121 -0.52482 -0.51326 -0.50410 -0.44285 -0.43647 -0.43555 -0.42644 -0.42200 -0.41556 -0.41120 -0.40265 -0.40088 -0.39826 -0.39135 -0.38299 -0.38127 -0.37484 -0.33852 -0.33474 -0.33149 -0.33001 -0.32760 -0.32355 -0.32202 -0.00541 0.01900 0.02577 0.03272 0.05810 0.06563 0.07653 0.08388 0.08970 0.10440 0.11576 0.12489 0.13043 0.13687 0.14366 0.14619 0.15203 0.15515 0.16003 0.16730 0.17214 0.18065 0.18893 0.19026 0.19717 0.19989 0.20533 0.21051 0.21299 0.21937 0.23247 0.23369 0.23825 0.24589 0.25062 0.25362 0.25877 0.26753 0.27054 0.27226 0.27715 0.27980 0.28295 0.28741 0.29032 0.29478 0.29722 0.30026 0.31163 0.31512 0.32501 0.33851 0.34910 0.35387 0.36318 0.38317 0.39305 0.40894 0.42507 0.43618 0.44568 0.45471 0.46373 0.46915 0.48315 0.49372 0.50735 0.51605 0.52756 0.53164 0.54892 0.55438 0.56004 0.56885 0.57709 0.58379 0.58928 0.60374 0.62086 0.62388 0.62964 0.64502 0.67321 0.68333 0.68456 0.69733 0.71391 0.79447 0.92883 0.94372 0.95073 0.96178 0.97169 0.98710 0.99769 1.00075 1.01022 1.01142 1.02109 1.03010 1.03612 1.04867 1.06392 1.07116 1.07455 1.08196 1.09186 1.10370 1.11271 1.11478 1.13993 1.14916 1.15936 1.18608 1.23676 1.25309 1.26853 1.27047 1.27385 1.28432 1.28949 1.30677 1.30861 1.32156 1.33226 1.34248 1.34950 1.35313 1.36706 1.37833 1.38203 1.39801 1.40224 1.41353 1.41928 1.43189 1.43591 1.45396 1.46069 1.46394 1.48784 1.48899 1.50117 1.51461 1.53581 1.56689 1.57657 1.59103 1.59921 1.60788 1.61569 1.64310 1.64839 1.66886 1.68962 1.70532 1.72217 1.74132 1.74679 1.75058 1.76610 1.78763 1.83054 1.83880 1.84459 1.99435 2.01330 2.02051 2.02447 2.03813 2.04672 2.08294 2.14614 2.17308 2.20851 2.22209 2.23053 2.26259 2.26832 2.29513 2.30860 2.32670 2.35792 2.37450 2.42360 2.43369 2.46147 2.48214 2.54562 2.57331 2.60816 2.61774 2.67578 2.68157 2.70985 2.71614 2.75321 2.76509 2.76934 2.80606 2.81646 2.85613 2.89986 2.94687 3.07412 3.08608 3.09544 3.09886 3.10573 3.11233 3.12170 3.12746 3.13970 3.15449 3.16656 3.17017 3.17889 3.20598 3.24162 3.29127 3.30705 3.30821 3.31300 3.32569 3.32977 3.34212 3.36220 3.46198 3.60525 3.66476 3.69348 3.70188 3.70701 3.72593 3.74365 3.76998 3.79348 3.80383 3.80943 3.81252 3.83123 3.83816 3.87661 3.89030 3.90089 3.90233 3.91597 3.92511 3.92947 3.94568 3.95575 3.96249 3.96892 4.08266 4.23285 4.24428 4.37634 4.64593 4.65041 4.99230 5.00805 5.01401 5.01985 5.03223 5.03295 5.06249 5.11951 5.36219 5.37527 5.39242 5.41843 5.44308 5.46468 5.46835 5.56197 5.61402 5.62908 5.65570 5.66649 5.67563 5.71072 5.72643 5.74132 6.31750 6.33123 6.34751 6.41375 6.43456 6.44032 6.50136 6.62795 6.66271 14.55649 49.87405 49.88311 49.89412 49.90200 49.92380 49.93835 49.95098 49.98887 66.82125 66.83838 66.85640 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 1.048785 -0.394687 -0.443419 -0.452992 -0.901943 0.559772 0.532180 0.423466 0.325366 -0.752679 0.324973 -0.747964 0.383036 0.421070 0.384752 -0.790433 0.393754 -0.665265 0.346239 -0.736690 0.428359 0.315817 -0.750363 0.362517 0.393229 -0.613682 0.297493 0.309307 -0.00000 8.0042 -3.5368 -1.4822 8.8754 -80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258 -2.9042 3.5578 -0.6536 17.0253 -0.0813 -2.1258 101.0190 -56.4275 -47.5091 30.6732 44.4221 -11.0599 20.1114 -5.6856 22.9344 -18.3792 -1740.5926 -1080.2996 -765.9431 164.6761 -29.3050 83.1314 -64.6917 -62.1675 -7.2209 -456.5737 -373.0502 -300.7298 18.7156 65.1928 1.9471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-050 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5581452 RMSD=1.124e-09 Dipole=-1.6868404,2.6433186,1.5363933 Quadrupole=-2.5043971,-9.3136224,11.8180194,4.8136888,-0.2533673,-5.3940278 PG=C01 [X(B1F3H16O8)] 0 0.4290307558 -1.714663139 0.3414985928 0 0.7141609682 -2.9965478786 -0.1194482993 0 -0.7966253087 -1.2733784733 -0.2349102648 0 0.3114842377 -1.6906576722 1.7430356222 0 1.5411980295 -0.8018030063 -0.046171126 0 1.6169764088 0.0689952085 0.5087115834 0 1.5287866569 -0.4894579763 -1.0325233114 0 0.654121411 -0.2076929806 -2.788345109 0 -0.1692753017 -0.1369975499 2.7420636693 0 -2.462151151 2.049624602 1.8987499401 0 -3.2717240806 1.6012735865 2.1726246309 0 1.7131643282 1.4315650709 1.1516482273 0 1.0326046843 1.3994766899 1.8557437712 0 -1.7380867739 1.5825551316 2.367408798 0 1.343484983 1.9919812528 0.4347812508 0 1.4666116728 0.1787556116 -2.3920665223 0 1.2123722252 1.0862389727 -2.1173990219 0 -0.2577989265 0.7948821461 3.0025029391 0 -0.0960576442 0.8188082442 3.9543861683 0 -1.8011029863 1.4033432165 -0.7000526627 0 -2.0836474732 1.6489930912 0.2103045565 0 -1.4935814408 0.4881850227 -0.6155708541 0 0.6277439898 2.5218458002 -1.1431685784 0 0.5779020372 3.4329518391 -1.4572481996 0 -0.3052119354 2.2210987112 -1.0051803661 0 -0.8768504328 -1.1040577355 -3.1335730248 0 -1.0437787553 -1.3258171602 -2.2044247941 0 -1.5675425125 -0.4677583373 -3.3596364264 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; 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/ CONF41 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 56 951.8367120496 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) -0.0307241469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391761 0.000000 1.424504 2.294585 0.000000 1.406663 2.310053 2.305276 0.000000 1.490140 2.346543 2.392368 2.345958 0.000000 2.149561 3.256872 2.860142 2.514805 1.035339 0.000000 2.144418 2.789771 2.580360 3.260128 1.034700 1.641661 0.000000 3.481027 3.860612 3.124161 4.780167 2.942684 3.445900 1.981752 0.000000 2.934231 4.140741 3.247661 1.908677 3.337954 2.867227 4.153932 5.591816 0.000000 4.995381 6.294914 4.285887 4.659078 5.285845 4.742824 5.564790 6.064280 3.278685 0.000000 5.295663 6.502372 4.492879 4.884746 5.819111 5.386639 6.139140 6.579958 3.601532 0.965108 0.000000 3.493436 4.714009 3.941866 3.473143 2.540133 1.509707 2.914606 4.396850 2.921196 4.286423 5.091199 0.000000 3.514983 4.829888 3.855006 3.175161 2.953232 1.981456 3.486597 4.928875 2.142623 3.554977 4.320692 0.979766 0.000000 4.435353 5.759007 3.976779 3.912097 4.718500 4.123356 5.150266 5.958980 2.357625 0.980849 1.546071 3.662241 2.823482 0.000000 3.818919 5.058522 3.961203 4.042077 2.841766 1.943743 2.888747 3.962617 3.484903 4.077915 4.947010 0.982154 1.570619 3.660432 0.000000 3.483387 3.976623 3.447355 4.682744 2.543675 2.906746 1.516157 0.983117 5.397696 6.111173 6.731403 3.766727 4.440992 5.907059 3.360657 0.000000 3.808524 4.572655 3.625966 4.840011 2.821846 2.845162 1.939045 1.560792 5.198041 5.528082 6.227093 3.325164 3.989524 5.391200 2.711307 0.981634 0.000000 3.721626 5.006618 3.879289 2.843985 3.883324 3.203231 4.595961 5.947325 0.971630 2.766192 3.228422 2.777719 1.829134 1.793049 3.254282 5.696892 5.334762 0.000000 4.443777 5.639993 4.734791 3.369508 4.616432 3.920380 5.405640 6.861552 1.545526 3.367335 3.724484 3.391769 2.452622 2.407917 3.979477 6.567272 6.216919 0.965823 0.000000 3.972441 5.101245 2.896579 4.472644 4.057241 3.863271 3.844658 3.603405 4.108975 2.758340 3.233292 3.972363 3.816020 3.073338 3.394522 3.878206 3.345214 4.057207 4.991259 0.000000 4.200589 5.433003 3.224112 4.386250 4.383114 4.034855 4.378045 4.464814 3.642031 1.776125 2.294451 3.917803 3.532811 2.185618 3.451560 4.640935 4.074143 3.443777 4.319475 0.984340 0.000000 3.076517 4.154952 1.932293 3.683564 3.346367 3.333962 3.203802 3.133340 3.663107 3.114166 3.489239 3.781038 3.649584 3.186785 3.378400 3.466183 3.152038 3.835581 4.790291 0.969134 1.541987 0.000000 4.493521 5.613211 4.154213 5.116188 3.617242 3.118295 3.145166 3.187112 4.774905 4.361618 5.200749 2.762795 3.227553 4.336309 1.811896 2.784514 1.830815 4.577465 5.423033 2.710479 3.153634 2.985659 0.000000 5.454869 6.568618 5.053017 6.046831 4.566424 4.032478 4.058309 3.877102 5.562107 4.734791 5.599165 3.478607 3.913782 4.838985 2.498457 3.500498 2.519010 5.248542 6.047624 3.217502 3.612075 3.697447 0.965010 0.000000 4.224083 5.389571 3.611949 4.820253 3.669723 3.258562 3.272830 3.162124 4.429552 3.621409 4.391221 3.057632 3.263388 3.719573 2.200951 3.038746 2.197271 4.254159 5.158242 1.731911 2.228798 2.137056 0.989897 1.566156 0.000000 3.762218 3.898434 2.904712 5.053469 3.933239 4.567435 3.252573 1.807354 5.996580 6.146801 6.419499 5.612547 5.899745 6.182266 5.220009 2.772590 3.192939 6.452955 7.385541 3.614322 4.496350 3.042356 4.401442 5.050824 3.989172 0.000000 2.966832 3.198253 1.985654 4.189545 3.408043 4.047991 2.948040 2.115190 5.161957 5.499221 5.717531 5.144620 5.312585 5.462816 4.865411 2.932748 3.303908 5.676903 6.590034 3.207022 3.970106 2.453036 4.327212 5.082716 3.816318 0.969721 0.000000 4.386283 4.701039 3.317718 5.573463 4.555755 5.039185 3.873394 2.308636 6.268596 5.898150 6.147442 5.892551 6.119438 6.085386 5.377918 3.249656 3.418477 6.617137 7.570697 3.260208 4.182282 2.906750 4.320850 4.841235 3.790369 0.965938 1.531374 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:-.8607,1.6004,-.1504;-2.024,2.3391,-.3454;-.7302,.649,-1.2025;.275,2.4304,-.1392;-.9416,.9077,1.1665;-.0354,.6137,1.5718;-1.5283,.0555,1.1785;-2.5002,-1.436,.3077;2.0638,1.7807,.0058;3.2641,-.8778,-1.4915;3.4393,-.5415,-2.3789;1.2133,.0086,2.1667;1.9252,.3268,1.5735;3.1695,-.0805,-.9281;1.0729,-.9384,1.9472;-2.1899,-1.3077,1.2317;-1.3925,-1.8739,1.3164;2.8197,1.2224,.2531;3.5306,1.8316,.4902;.6977,-1.8695,-1.2955;1.6213,-1.5474,-1.4056;.1611,-1.0625,-1.3035;.3378,-2.4721,1.3225;.6244,-3.3644,1.5527;.5242,-2.3578,.3571;-2.868,-1.301,-1.4566;-2.2263,-.5908,-1.6118;-2.4974,-2.0676,-1.9128; 0.5921306 0.4909153 0.3989949 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= 1.50D-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 Closed 1 1 1 -936.558145231875 -936.558145232 1 9.335137645506e+02 -4.122963990413e+03 1.301074876946e+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 7.7654 159.66 0.0449 0.000 56 57 0.68405 56 59 -0.12707 -936.272772639 2 Singlet-A 7.8326 158.29 0.0456 0.000 55 57 0.66792 55 58 0.12958 55 59 -0.11436 3 Singlet-A 7.9272 156.40 0.0566 0.000 51 57 0.14015 54 57 0.62780 54 58 -0.22853 4 Singlet-A 8.0274 154.45 0.0469 0.000 52 57 -0.25260 53 57 0.61683 53 59 -0.12802 5 Singlet-A 8.0794 153.46 0.0816 0.000 50 57 0.10755 52 57 0.61801 53 57 0.26168 6 Singlet-A 8.1415 152.29 0.0448 0.000 50 57 -0.23590 50 58 -0.10294 51 57 0.59715 51 58 -0.14672 54 57 -0.17574 7 Singlet-A 8.1813 151.55 0.0458 0.000 50 57 0.59652 50 58 0.19299 51 57 0.24379 52 57 -0.14569 8 Singlet-A 8.6094 144.01 0.0011 0.000 56 58 0.69261 9 Singlet-A 8.6696 143.01 0.0025 0.000 55 57 -0.16243 55 58 0.64334 55 60 -0.10051 55 62 -0.11527 10 Singlet-A 8.7288 142.04 0.0185 0.000 51 57 0.11691 54 57 0.22956 54 58 0.63271 11 Singlet-A 8.8299 140.41 0.0266 0.000 53 58 -0.14634 55 59 0.14899 56 57 0.12096 56 59 0.60435 56 61 -0.12901 12 Singlet-A 8.8691 139.79 0.0073 0.000 50 57 -0.10274 52 58 0.66118 13 Singlet-A 8.8844 139.55 0.0034 0.000 52 58 -0.11721 53 58 -0.25935 53 59 -0.19048 53 60 0.14866 53 61 0.10873 55 57 0.10367 55 58 0.13349 55 59 0.45106 56 59 -0.25502 14 Singlet-A 8.9231 138.95 0.0109 0.000 53 58 0.58364 55 59 0.32350 15 Singlet-A 8.9296 138.85 0.0184 0.000 51 57 0.17611 51 58 0.61376 53 59 0.11400 54 58 -0.11985 16 Singlet-A 8.9529 138.48 0.0453 0.000 51 58 -0.16397 53 57 0.14872 53 58 -0.11730 53 59 0.36484 53 60 -0.18239 53 61 -0.16996 55 58 0.11755 55 59 0.23628 55 60 0.28154 55 62 0.11581 56 60 0.19973 17 Singlet-A 8.9977 137.80 0.0002 0.000 50 57 -0.11708 50 58 0.31002 54 59 0.50907 56 60 -0.28037 18 Singlet-A 9.0058 137.67 0.0106 0.000 50 57 -0.16793 50 58 0.46965 54 59 -0.42300 56 60 -0.15540 19 Singlet-A 9.0104 137.60 0.0087 0.000 50 58 0.25802 53 59 -0.16937 54 59 0.13081 55 60 -0.10116 56 60 0.55691 20 Singlet-A 9.0730 136.65 0.0031 0.000 52 59 0.48561 53 59 0.17269 55 59 0.14021 55 60 -0.38921 PT5761.400S Fri May 5 11:17:15 2023 -24.66072 -24.65947 -24.65076 -19.16537 -19.14301 -19.13506 -19.13001 -19.12963 -19.12853 -19.12588 -19.12081 -6.87615 -1.21446 -1.17238 -1.16755 -1.06643 -1.03436 -1.02768 -1.02297 -1.01746 -1.01383 -1.00608 -1.00003 -0.60037 -0.57608 -0.55812 -0.55178 -0.54654 -0.53831 -0.53626 -0.53358 -0.53121 -0.52482 -0.51326 -0.50410 -0.44285 -0.43647 -0.43555 -0.42644 -0.42200 -0.41556 -0.41120 -0.40265 -0.40088 -0.39826 -0.39135 -0.38299 -0.38127 -0.37484 -0.33852 -0.33474 -0.33149 -0.33001 -0.32760 -0.32355 -0.32202 -0.00541 0.01900 0.02577 0.03272 0.05810 0.06563 0.07653 0.08388 0.08970 0.10440 0.11576 0.12489 0.13043 0.13687 0.14366 0.14619 0.15203 0.15515 0.16003 0.16730 0.17214 0.18065 0.18893 0.19026 0.19717 0.19989 0.20533 0.21051 0.21299 0.21937 0.23247 0.23369 0.23825 0.24589 0.25062 0.25362 0.25877 0.26753 0.27054 0.27226 0.27715 0.27980 0.28295 0.28741 0.29032 0.29478 0.29722 0.30026 0.31163 0.31512 0.32501 0.33851 0.34910 0.35387 0.36318 0.38317 0.39305 0.40894 0.42507 0.43618 0.44568 0.45471 0.46373 0.46915 0.48315 0.49372 0.50735 0.51605 0.52756 0.53164 0.54892 0.55438 0.56004 0.56885 0.57709 0.58379 0.58928 0.60374 0.62086 0.62388 0.62964 0.64502 0.67321 0.68333 0.68456 0.69733 0.71391 0.79447 0.92883 0.94372 0.95073 0.96178 0.97169 0.98710 0.99769 1.00075 1.01022 1.01142 1.02109 1.03010 1.03612 1.04867 1.06392 1.07116 1.07455 1.08196 1.09186 1.10370 1.11271 1.11478 1.13993 1.14916 1.15936 1.18608 1.23676 1.25309 1.26853 1.27047 1.27385 1.28432 1.28949 1.30677 1.30861 1.32156 1.33226 1.34248 1.34950 1.35313 1.36706 1.37833 1.38203 1.39801 1.40224 1.41353 1.41928 1.43189 1.43591 1.45396 1.46069 1.46394 1.48784 1.48899 1.50117 1.51461 1.53581 1.56689 1.57657 1.59103 1.59921 1.60788 1.61569 1.64310 1.64839 1.66886 1.68962 1.70532 1.72217 1.74132 1.74679 1.75058 1.76610 1.78763 1.83054 1.83880 1.84459 1.99435 2.01330 2.02051 2.02447 2.03813 2.04672 2.08294 2.14614 2.17308 2.20851 2.22209 2.23053 2.26259 2.26832 2.29513 2.30860 2.32670 2.35792 2.37450 2.42360 2.43369 2.46147 2.48214 2.54562 2.57331 2.60816 2.61774 2.67578 2.68157 2.70985 2.71614 2.75321 2.76509 2.76934 2.80606 2.81646 2.85613 2.89986 2.94687 3.07412 3.08608 3.09544 3.09886 3.10573 3.11233 3.12170 3.12746 3.13970 3.15449 3.16656 3.17017 3.17889 3.20598 3.24162 3.29127 3.30705 3.30821 3.31300 3.32569 3.32977 3.34212 3.36220 3.46198 3.60525 3.66476 3.69348 3.70188 3.70701 3.72593 3.74365 3.76998 3.79348 3.80383 3.80943 3.81252 3.83123 3.83816 3.87661 3.89030 3.90089 3.90233 3.91597 3.92511 3.92947 3.94568 3.95575 3.96249 3.96892 4.08266 4.23285 4.24428 4.37634 4.64593 4.65041 4.99230 5.00805 5.01401 5.01985 5.03223 5.03295 5.06249 5.11951 5.36219 5.37527 5.39242 5.41843 5.44308 5.46468 5.46835 5.56197 5.61402 5.62908 5.65570 5.66649 5.67563 5.71072 5.72643 5.74132 6.31750 6.33123 6.34751 6.41375 6.43456 6.44032 6.50136 6.62795 6.66271 14.55649 49.87405 49.88311 49.89412 49.90200 49.92380 49.93835 49.95098 49.98887 66.82125 66.83838 66.85640 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 1.048785 -0.394687 -0.443419 -0.452992 -0.901943 0.559772 0.532180 0.423466 0.325366 -0.752679 0.324973 -0.747964 0.383036 0.421070 0.384752 -0.790433 0.393754 -0.665265 0.346239 -0.736690 0.428359 0.315817 -0.750363 0.362517 0.393229 -0.613682 0.297493 0.309307 -0.00000 8.0042 -3.5368 -1.4822 8.8754 -80.3969 -73.9348 -78.1463 17.0253 -0.0813 -2.1258 -2.9042 3.5578 -0.6536 17.0253 -0.0813 -2.1258 101.0190 -56.4275 -47.5091 30.6732 44.4221 -11.0599 20.1114 -5.6856 22.9344 -18.3792 -1740.5926 -1080.2996 -765.9431 164.6761 -29.3050 83.1314 -64.6917 -62.1675 -7.2209 -456.5737 -373.0502 -300.7298 18.7156 65.1928 1.9471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-050 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5581452 RMSD=1.123e-09 PG=C01 [X(B1F3H16O8)] 0 0.4290307558 -1.714663139 0.3414985928 0 0.7141609682 -2.9965478786 -0.1194482993 0 -0.7966253087 -1.2733784733 -0.2349102648 0 0.3114842377 -1.6906576722 1.7430356222 0 1.5411980295 -0.8018030063 -0.046171126 0 1.6169764088 0.0689952085 0.5087115834 0 1.5287866569 -0.4894579763 -1.0325233114 0 0.654121411 -0.2076929806 -2.788345109 0 -0.1692753017 -0.1369975499 2.7420636693 0 -2.462151151 2.049624602 1.8987499401 0 -3.2717240806 1.6012735865 2.1726246309 0 1.7131643282 1.4315650709 1.1516482273 0 1.0326046843 1.3994766899 1.8557437712 0 -1.7380867739 1.5825551316 2.367408798 0 1.343484983 1.9919812528 0.4347812508 0 1.4666116728 0.1787556116 -2.3920665223 0 1.2123722252 1.0862389727 -2.1173990219 0 -0.2577989265 0.7948821461 3.0025029391 0 -0.0960576442 0.8188082442 3.9543861683 0 -1.8011029863 1.4033432165 -0.7000526627 0 -2.0836474732 1.6489930912 0.2103045565 0 -1.4935814408 0.4881850227 -0.6155708541 0 0.6277439898 2.5218458002 -1.1431685784 0 0.5779020372 3.4329518391 -1.4572481996 0 -0.3052119354 2.2210987112 -1.0051803661 0 -0.8768504328 -1.1040577355 -3.1335730248 0 -1.0437787553 -1.3258171602 -2.2044247941 0 -1.5675425125 -0.4677583373 -3.3596364264 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:.429,-1.7147,.3415;.7142,-2.9965,-.1194;-.7966,-1.2734,-.2349;.3115,-1.6907,1.743;1.5412,-.8018,-.0462;1.617,.069,.5087;1.5288,-.4895,-1.0325;.6541,-.2077,-2.7883;-.1693,-.137,2.7421;-2.4622,2.0496,1.8987;-3.2717,1.6013,2.1726;1.7132,1.4316,1.1516;1.0326,1.3995,1.8557;-1.7381,1.5826,2.3674;1.3435,1.992,.4348;1.4666,.1788,-2.3921;1.2124,1.0862,-2.1174;-.2578,.7949,3.0025;-.0961,.8188,3.9544;-1.8011,1.4033,-.7001;-2.0836,1.649,.2103;-1.4936,.4882,-.6156;.6277,2.5218,-1.1432;.5779,3.433,-1.4572;-.3052,2.2211,-1.0052;-.8769,-1.1041,-3.1336;-1.0438,-1.3258,-2.2044;-1.5675,-.4678,-3.3596; 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/ CONF41 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 56 951.8367120496 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) -0.0307241469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391761 0.000000 1.424504 2.294585 0.000000 1.406663 2.310053 2.305276 0.000000 1.490140 2.346543 2.392368 2.345958 0.000000 2.149561 3.256872 2.860142 2.514805 1.035339 0.000000 2.144418 2.789771 2.580360 3.260128 1.034700 1.641661 0.000000 3.481027 3.860612 3.124161 4.780167 2.942684 3.445900 1.981752 0.000000 2.934231 4.140741 3.247661 1.908677 3.337954 2.867227 4.153932 5.591816 0.000000 4.995381 6.294914 4.285887 4.659078 5.285845 4.742824 5.564790 6.064280 3.278685 0.000000 5.295663 6.502372 4.492879 4.884746 5.819111 5.386639 6.139140 6.579958 3.601532 0.965108 0.000000 3.493436 4.714009 3.941866 3.473143 2.540133 1.509707 2.914606 4.396850 2.921196 4.286423 5.091199 0.000000 3.514983 4.829888 3.855006 3.175161 2.953232 1.981456 3.486597 4.928875 2.142623 3.554977 4.320692 0.979766 0.000000 4.435353 5.759007 3.976779 3.912097 4.718500 4.123356 5.150266 5.958980 2.357625 0.980849 1.546071 3.662241 2.823482 0.000000 3.818919 5.058522 3.961203 4.042077 2.841766 1.943743 2.888747 3.962617 3.484903 4.077915 4.947010 0.982154 1.570619 3.660432 0.000000 3.483387 3.976623 3.447355 4.682744 2.543675 2.906746 1.516157 0.983117 5.397696 6.111173 6.731403 3.766727 4.440992 5.907059 3.360657 0.000000 3.808524 4.572655 3.625966 4.840011 2.821846 2.845162 1.939045 1.560792 5.198041 5.528082 6.227093 3.325164 3.989524 5.391200 2.711307 0.981634 0.000000 3.721626 5.006618 3.879289 2.843985 3.883324 3.203231 4.595961 5.947325 0.971630 2.766192 3.228422 2.777719 1.829134 1.793049 3.254282 5.696892 5.334762 0.000000 4.443777 5.639993 4.734791 3.369508 4.616432 3.920380 5.405640 6.861552 1.545526 3.367335 3.724484 3.391769 2.452622 2.407917 3.979477 6.567272 6.216919 0.965823 0.000000 3.972441 5.101245 2.896579 4.472644 4.057241 3.863271 3.844658 3.603405 4.108975 2.758340 3.233292 3.972363 3.816020 3.073338 3.394522 3.878206 3.345214 4.057207 4.991259 0.000000 4.200589 5.433003 3.224112 4.386250 4.383114 4.034855 4.378045 4.464814 3.642031 1.776125 2.294451 3.917803 3.532811 2.185618 3.451560 4.640935 4.074143 3.443777 4.319475 0.984340 0.000000 3.076517 4.154952 1.932293 3.683564 3.346367 3.333962 3.203802 3.133340 3.663107 3.114166 3.489239 3.781038 3.649584 3.186785 3.378400 3.466183 3.152038 3.835581 4.790291 0.969134 1.541987 0.000000 4.493521 5.613211 4.154213 5.116188 3.617242 3.118295 3.145166 3.187112 4.774905 4.361618 5.200749 2.762795 3.227553 4.336309 1.811896 2.784514 1.830815 4.577465 5.423033 2.710479 3.153634 2.985659 0.000000 5.454869 6.568618 5.053017 6.046831 4.566424 4.032478 4.058309 3.877102 5.562107 4.734791 5.599165 3.478607 3.913782 4.838985 2.498457 3.500498 2.519010 5.248542 6.047624 3.217502 3.612075 3.697447 0.965010 0.000000 4.224083 5.389571 3.611949 4.820253 3.669723 3.258562 3.272830 3.162124 4.429552 3.621409 4.391221 3.057632 3.263388 3.719573 2.200951 3.038746 2.197271 4.254159 5.158242 1.731911 2.228798 2.137056 0.989897 1.566156 0.000000 3.762218 3.898434 2.904712 5.053469 3.933239 4.567435 3.252573 1.807354 5.996580 6.146801 6.419499 5.612547 5.899745 6.182266 5.220009 2.772590 3.192939 6.452955 7.385541 3.614322 4.496350 3.042356 4.401442 5.050824 3.989172 0.000000 2.966832 3.198253 1.985654 4.189545 3.408043 4.047991 2.948040 2.115190 5.161957 5.499221 5.717531 5.144620 5.312585 5.462816 4.865411 2.932748 3.303908 5.676903 6.590034 3.207022 3.970106 2.453036 4.327212 5.082716 3.816318 0.969721 0.000000 4.386283 4.701039 3.317718 5.573463 4.555755 5.039185 3.873394 2.308636 6.268596 5.898150 6.147442 5.892551 6.119438 6.085386 5.377918 3.249656 3.418477 6.617137 7.570697 3.260208 4.182282 2.906750 4.320850 4.841235 3.790369 0.965938 1.531374 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:-.8607,1.6004,-.1504;-2.024,2.3391,-.3454;-.7302,.649,-1.2025;.275,2.4304,-.1392;-.9416,.9077,1.1665;-.0354,.6137,1.5718;-1.5283,.0555,1.1785;-2.5002,-1.436,.3077;2.0638,1.7807,.0058;3.2641,-.8778,-1.4915;3.4393,-.5415,-2.3789;1.2133,.0086,2.1667;1.9252,.3268,1.5735;3.1695,-.0805,-.9281;1.0729,-.9384,1.9472;-2.1899,-1.3077,1.2317;-1.3925,-1.8739,1.3164;2.8197,1.2224,.2531;3.5306,1.8316,.4902;.6977,-1.8695,-1.2955;1.6213,-1.5474,-1.4056;.1611,-1.0625,-1.3035;.3378,-2.4721,1.3225;.6244,-3.3644,1.5527;.5242,-2.3578,.3571;-2.868,-1.301,-1.4566;-2.2263,-.5908,-1.6118;-2.4974,-2.0676,-1.9128; 0.5921306 0.4909153 0.3989949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.80D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564258656464 -936.601866419672 -0.037607763208 -936.602037643474 -0.000171223802 -936.602192481236 -0.000154837762 -936.602202605150 -0.000010123914 -936.602203484273 -0.000000879123 -936.602203521508 -0.000000037235 -936.602203532968 -0.000000011460 -936.602203532973 -0.000000000005 -936.602203533057 -0.000000000084 -936.602203533 10 9.333927818763e+02 -4.123285293854e+03 1.301473104760e+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. PT2683.900S Fri May 5 11:22:51 2023 -24.65857 -24.65743 -24.64877 -19.16311 -19.14262 -19.13477 -19.12964 -19.12937 -19.12816 -19.12570 -19.12050 -6.86559 -1.21051 -1.16923 -1.16428 -1.06399 -1.03334 -1.02643 -1.02188 -1.01629 -1.01263 -1.00483 -0.99884 -0.59680 -0.57367 -0.55637 -0.54975 -0.54512 -0.53689 -0.53511 -0.53218 -0.52995 -0.52300 -0.51040 -0.50138 -0.44173 -0.43595 -0.43468 -0.42550 -0.42141 -0.41536 -0.41078 -0.40202 -0.40066 -0.39803 -0.39098 -0.38281 -0.38051 -0.37428 -0.33859 -0.33466 -0.33144 -0.33015 -0.32773 -0.32377 -0.32210 -0.00593 0.01820 0.02514 0.03177 0.05631 0.06391 0.07465 0.08220 0.08758 0.10278 0.11404 0.12276 0.12783 0.13430 0.14054 0.14297 0.14891 0.15285 0.15819 0.16477 0.16895 0.17638 0.18536 0.18707 0.19387 0.19458 0.19949 0.20639 0.20848 0.21618 0.22499 0.22910 0.23589 0.24033 0.24663 0.24727 0.25180 0.25889 0.26351 0.26690 0.27039 0.27565 0.27753 0.28041 0.28183 0.28548 0.28775 0.29282 0.30079 0.30403 0.31501 0.32781 0.33385 0.34887 0.35799 0.37131 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5.75553 5.76039 5.77093 5.79694 5.81201 5.82894 5.85608 5.87458 5.90545 5.94097 5.96692 6.09202 6.43379 6.46221 6.49449 6.51127 6.54561 6.60684 6.64095 6.64246 6.64402 6.65631 6.67334 6.71014 6.74233 6.75064 6.76558 6.77226 6.85795 6.89569 6.90575 6.93202 6.94097 6.95033 6.95686 6.96565 6.98527 6.99968 7.01129 7.02340 7.03704 7.04471 7.06231 7.08068 7.10467 7.12204 7.15481 7.16008 7.17499 7.22210 7.36169 7.36598 7.40090 7.44230 7.45759 7.65141 8.03668 8.05720 14.36449 14.36788 14.37444 14.37720 14.38305 14.39131 14.39721 14.40923 14.41357 14.42174 14.42867 14.43399 14.43650 14.44878 14.45204 14.45524 14.45975 14.46749 14.48340 14.48805 14.50669 14.51539 14.52195 14.58085 14.66794 14.67251 14.67423 14.67634 14.69588 14.71324 14.72273 14.75886 14.94407 15.04492 15.05443 15.06634 15.06944 15.07265 15.08300 15.08873 15.99746 19.32847 19.34855 19.36121 19.36393 19.37995 19.39048 19.39705 19.40665 19.44260 19.49272 19.50797 19.56388 19.59048 19.62497 19.64976 50.00142 50.00854 50.03542 50.04552 50.06587 50.06939 50.07609 50.13595 66.98517 67.06286 67.07765 1-A. 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