Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF44 gas EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7107;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6563,-.5559,2.6852; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237515/Gau-11369.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237515/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF44/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF44 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4106 1.3725 1.3852 1.5158 1.0171 1.036 1.5408 1.4646 0.9592 0.9809 1.7703 0.9607 1.0017 0.9598 1.6084 0.9598 0.9862 1.7305 0.9619 0.9656 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.7691 109.2667 108.5819 112.9642 107.8803 107.2207 114.6921 116.1192 112.8017 164.3839 107.601 112.5709 106.3261 112.3002 104.6509 105.8788 104.7798 104.6835 105.6379 110.3562 105.37 98.8752 107.7295 103.8279 99.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 5 5 11 13 6 7 12 16 6 7 12 16 13 11 17 21 13 11 17 21 8 8 1 1 8 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.8397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8063 172.8996 167.2417 187.2357 176.516 180.3077 183.8205 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 22 -63.4088 71.0577 176.4886 -49.0448 54.5379 -170.9956 0.6136 116.6886 135.8423 -108.0827 -111.2642 1.8226 113.2617 -133.6515 40.9483 -69.9878 -83.9901 26.1348 -110.125 -70.5455 38.589 169.7414 -81.1241 70.5842 -35.5318 -173.5791 80.305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 676.8561936903 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00124 0.00240 0.00441 0.00559 0.00824 0.00900 0.01258 0.01520 0.02001 0.02320 0.02596 0.02748 0.03239 0.03533 0.04144 0.04175 0.05074 0.05485 0.05966 0.06547 0.07133 0.07513 0.07919 0.08370 0.09235 0.10805 0.10909 0.11641 0.11942 0.12266 0.12522 0.14210 0.14794 0.15898 0.16815 0.17225 0.18916 0.22738 0.25300 0.26247 0.27704 0.29965 0.37693 0.41633 0.43422 0.46235 0.48002 0.49371 0.50542 0.52019 0.54459 0.54785 0.55261 0.55503 0.55597 0.55858 0.56533 1.25890 5.22259 -4.63359778e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67508 2.61352 2.63834 2.87333 1.90928 1.93512 2.98780 2.87195 1.81666 1.85119 3.43266 1.81855 1.89083 1.81743 3.10738 1.81796 1.86653 3.26725 1.82703 1.83561 1.83769 1.93950 1.90638 1.89313 1.97677 1.87563 1.86918 1.99344 2.01425 1.95839 2.79608 1.86314 2.08661 1.87261 2.08309 1.84120 1.86383 1.87542 1.81078 1.80350 2.18915 1.85705 1.77939 2.07358 1.84462 1.75852 3.11206 3.08023 2.93998 2.87605 3.27616 3.09085 3.13603 3.22154 -1.03848 1.26982 -3.13684 -0.82854 1.01705 -2.95783 0.15834 2.27253 2.46769 -1.70131 -2.29085 -0.22218 1.66927 -2.54524 1.08251 -0.82016 -2.14868 -0.04874 -2.09994 -1.33406 0.54271 2.72537 -1.68104 1.70767 -0.24026 -2.40384 1.93142 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00020 0.00010 0.00007 0.00003 0.00002 0.00001 -0.00003 0.00011 0.00001 0.00002 -0.00023 0.00001 0.00007 0.00000 -0.00029 -0.00000 -0.00000 0.00012 0.00001 -0.00001 0.00002 0.00003 0.00006 0.00007 -0.00008 -0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00026 -0.00002 -0.00022 -0.00004 0.00013 0.00003 0.00002 -0.00008 -0.00003 -0.00011 -0.00007 -0.00004 0.00013 -0.00003 -0.00004 -0.00004 0.00016 0.00005 0.00005 -0.00009 0.00007 -0.00023 -0.00004 -0.00011 0.00007 0.00007 0.00002 0.00002 0.00016 0.00016 -0.00001 -0.00031 0.00005 -0.00025 0.00004 0.00013 -0.00006 0.00003 -0.00032 -0.00015 0.00026 0.00029 -0.00003 0.00023 0.00013 0.00055 0.00045 -0.00071 -0.00058 -0.00053 -0.00040 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00005 0.00004 -0.00000 0.00000 -0.00012 -0.00000 0.00000 -0.00000 -0.00012 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00006 -0.00000 0.00005 -0.00010 0.00003 0.00001 0.00021 -0.00002 0.00002 -0.00015 -0.00000 -0.00002 0.00004 0.00001 0.00017 -0.00024 -0.00004 -0.00004 -0.00016 0.00005 0.00022 0.00009 0.00002 0.00028 -0.00005 0.00007 0.00006 0.00001 0.00006 0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00008 -0.00005 -0.00022 -0.00006 -0.00007 0.00009 -0.00026 -0.00019 0.00016 0.00036 -0.00020 0.00012 0.00010 0.00011 0.00009 -0.00001 0.00012 0.00025 0.00038 -0.00023 0.00010 0.00008 0.00004 0.00002 -0.00004 -0.00008 0.00015 0.00000 0.00002 -0.00035 0.00001 0.00007 0.00000 -0.00041 -0.00000 -0.00001 0.00012 0.00001 -0.00001 0.00001 0.00004 0.00007 0.00006 -0.00007 -0.00006 -0.00004 0.00001 -0.00002 -0.00002 0.00031 -0.00012 -0.00019 -0.00003 0.00034 0.00001 0.00004 -0.00023 -0.00004 -0.00013 -0.00003 -0.00002 0.00030 -0.00027 -0.00008 -0.00008 -0.00001 0.00009 0.00027 -0.00001 0.00009 0.00005 -0.00009 -0.00004 0.00013 0.00008 0.00008 0.00004 0.00022 0.00017 -0.00002 -0.00029 -0.00003 -0.00030 -0.00018 0.00007 -0.00013 0.00012 -0.00058 -0.00034 0.00042 0.00065 -0.00023 0.00034 0.00023 0.00065 0.00054 -0.00072 -0.00046 -0.00027 -0.00001 2.67485 2.61362 2.63842 2.87336 1.90929 1.93508 2.98772 2.87209 1.81667 1.85122 3.43231 1.81856 1.89090 1.81743 3.10697 1.81796 1.86652 3.26737 1.82704 1.83560 1.83770 1.93954 1.90645 1.89318 1.97670 1.87557 1.86914 1.99345 2.01423 1.95837 2.79639 1.86302 2.08642 1.87257 2.08343 1.84121 1.86387 1.87519 1.81075 1.80337 2.18912 1.85702 1.77969 2.07331 1.84454 1.75844 3.11205 3.08032 2.94025 2.87605 3.27625 3.09091 3.13594 3.22150 -1.03835 1.26990 -3.13676 -0.82850 1.01727 -2.95766 0.15832 2.27224 2.46766 -1.70160 -2.29103 -0.22211 1.66914 -2.54512 1.08193 -0.82049 -2.14825 -0.04809 -2.10017 -1.33372 0.54293 2.72603 -1.68050 1.70695 -0.24072 -2.40411 1.93140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001018 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.826775e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4156 1.383 1.3961 1.5205 1.0103 1.024 1.5811 1.5198 0.9613 0.9796 1.8165 0.9623 1.0006 0.9617 1.6444 0.962 0.9877 1.729 0.9668 0.9714 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 111.1252 109.2275 108.4683 113.2607 107.4658 107.0963 114.2157 115.408 112.2077 160.2036 106.7499 119.5538 107.2926 119.3521 105.4927 106.7896 107.4537 103.7503 103.3332 125.429 106.4009 101.9517 118.8074 105.689 100.7558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 5 5 11 13 5 5 11 6 7 12 16 6 7 12 13 11 17 21 13 11 17 8 8 1 1 8 8 1 -1 -1 -1 -1 -2 -2 -2 178.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4839 168.4484 164.7857 187.7104 177.0929 179.6815 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 -59.5006 72.7553 -179.7275 -47.4716 58.2727 -169.4714 9.0723 130.2065 141.3881 -97.4778 -131.2562 -12.7301 95.6422 -145.8317 62.0234 -46.9914 -123.1102 -2.7928 -120.3174 -76.4362 31.0949 156.1524 -96.3166 97.842 -13.7661 -137.7299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213827023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0012,.2114,-.0535;.0166,.8147,.7566;1.2664,.9858,-1.1552;2.1277,-.0449,.7108;.475,-1.1245,-.5393;.2964,-1.8038,.1963;-.2835,-1.087,-1.244;-3.1128,1.4533,.2426;-1.9794,1.919,-1.6897;.323,-.2667,3.3457;-1.3311,-.9489,-2.2582;-1.4719,.0302,-2.4168;.1256,-2.724,1.4203;.7465,-3.4559,1.4152;-1.0772,-1.3254,-3.1037;.3766,-2.1627,2.1914;-1.5614,1.6321,-2.5294;-.6545,1.9472,-2.4704;-2.4438,2.0998,.009;-1.629,1.7851,.4205;.992,-.9512,3.263;1.6564,-.5559,2.6852; 0.000000 1.410569 0.000000 1.372478 2.290504 0.000000 1.385208 2.279905 2.299131 0.000000 1.515843 2.377015 2.336450 2.336635 0.000000 2.149521 2.692339 3.247978 2.590805 1.017116 0.000000 2.180329 2.776474 2.589712 3.274327 1.036012 1.710143 0.000000 4.307543 3.234939 4.620561 5.470530 4.486550 4.715254 4.082636 0.000000 3.804944 3.344894 3.419384 5.146679 4.075683 4.753562 3.480114 2.288068 0.000000 3.499046 2.822540 4.766247 3.201467 3.981569 3.504620 4.701736 4.938848 5.952686 0.000000 3.412731 3.743699 3.421460 4.647079 2.499471 3.066642 1.464616 3.898585 2.994732 5.882634 0.000000 3.425583 3.591893 3.162793 4.769157 2.940883 3.649502 2.008947 3.433711 2.086657 6.042911 1.001735 0.000000 3.399367 3.602040 4.658035 3.419009 2.553569 1.540820 3.153688 5.415216 5.971755 3.128051 4.336442 4.986110 0.000000 3.958709 4.382289 5.158085 3.746872 3.054381 2.101833 3.707281 6.353735 6.779507 3.752028 4.908724 5.635466 0.959803 0.000000 3.998190 4.547338 3.824994 5.144067 3.004280 3.606364 2.036009 4.802377 3.652366 6.684071 0.959766 1.570079 4.885685 5.318422 0.000000 3.326543 3.324552 4.680166 3.121472 2.923042 2.028652 3.659842 5.389705 6.105268 2.220414 4.918146 5.427787 0.986211 1.552997 5.554502 0.000000 3.836096 3.735820 3.209771 5.188531 3.963147 4.763057 3.267860 3.181678 0.980938 6.455540 2.605379 1.608392 6.117397 6.839196 3.051389 6.359419 0.000000 3.405311 3.485256 2.518765 4.672211 3.800094 4.699592 3.293689 3.694268 1.538096 6.299595 2.981622 2.084737 6.129211 6.801103 3.359997 6.299757 0.961859 0.000000 3.929144 2.874726 4.045004 5.098168 4.383687 4.773071 4.048775 0.959174 1.770287 4.938565 3.958868 3.333543 5.644763 6.559111 4.825819 5.557554 2.727826 3.061442 0.000000 3.101442 1.939719 3.391873 4.188785 3.716709 4.078909 3.581832 1.530791 2.143294 4.071491 3.839063 3.339849 4.940683 5.839571 4.732796 4.768981 2.954655 3.055042 0.965581 0.000000 3.514419 3.217431 4.831983 2.936917 3.841259 3.258130 4.685981 5.635036 6.449613 0.960721 5.990028 6.268524 2.699787 3.122214 6.704981 1.730516 6.837099 6.632094 5.630476 4.736753 0.000000 2.918668 2.878695 4.156665 2.093308 3.480917 3.098618 4.414058 5.722567 6.203596 1.515819 5.789356 6.013350 2.940024 3.294061 6.447964 2.112641 6.506463 6.179551 5.570138 4.626299 0.965140 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3629,-.0509,.9748;.1808,-1.1382,.0949;-.6821,.039,1.8601;1.5928,-.1704,1.6008;.3954,1.2282,.1619;1.1705,1.2956,-.4932;-.506,1.5298,-.2501;-2.0296,-1.7211,-2.194;-3.1062,-.7778,-.4089;2.7352,-1.8142,-.8977;-1.8223,1.9032,-.7725;-2.4779,1.2112,-.4646;2.4208,1.2584,-1.393;3.0728,1.9149,-1.1379;-2.1322,2.7423,-.4246;2.8342,.382,-1.2094;-3.3748,.0078,.1135;-3.0405,-.1625,.9992;-2.184,-2.0049,-1.2909;-1.335,-1.9041,-.8422;3.3314,-1.142,-.5576;3.0452,-1.0208,.3561; 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0.000000 1.415590 0.000000 1.383013 2.308207 0.000000 1.396148 2.292345 2.320998 0.000000 1.520498 2.383167 2.342421 2.347186 0.000000 2.143117 2.660142 3.247032 2.614812 1.010345 0.000000 2.167175 2.778833 2.566462 3.268299 1.024019 1.688641 0.000000 4.411924 3.290457 4.522189 5.543088 4.918614 5.223166 4.607999 0.000000 3.700887 3.378039 3.128243 5.031194 4.081886 4.799715 3.528947 2.499674 0.000000 3.839931 3.354274 5.115502 3.267900 4.344393 3.829034 5.159735 5.886326 6.696373 0.000000 3.428952 3.759587 3.401309 4.681259 2.541891 3.093857 1.519768 4.457812 3.055481 6.461473 0.000000 3.420183 3.644276 3.079379 4.767779 2.962362 3.673278 2.046303 3.933887 2.151705 6.690901 1.000585 0.000000 3.416584 3.553159 4.689888 3.474085 2.586361 1.581074 3.171271 5.979976 6.085017 3.290999 4.388142 5.050545 0.000000 4.148317 4.456484 5.366682 4.045724 3.187043 2.217302 3.757043 6.918107 6.911610 3.880596 4.939758 5.694383 0.962024 0.000000 4.154152 4.654708 3.995609 5.321339 3.144259 3.687819 2.162523 5.333012 3.726779 7.268395 0.961742 1.580573 4.954060 5.366049 0.000000 3.361571 3.366558 4.724314 3.130175 2.963468 2.075979 3.716434 6.009582 6.313050 2.349225 5.034531 5.570158 0.987726 1.565263 5.682370 0.000000 3.699436 3.744389 2.915824 5.028286 3.898859 4.727804 3.250932 3.444970 0.979610 7.079282 2.632301 1.644356 6.145238 6.890272 3.122520 6.462776 0.000000 3.167533 3.437987 2.138132 4.390411 3.606728 4.525535 3.161867 3.838350 1.531215 6.739723 2.953217 2.090912 6.010941 6.739650 3.441943 6.240181 0.966822 0.000000 3.765326 2.794984 3.687269 4.921327 4.432785 4.888798 4.160857 0.961337 1.816485 5.734049 4.104220 3.472534 5.839938 6.771063 4.971589 5.853157 2.758229 2.998361 0.000000 2.946138 1.847312 3.119815 4.031641 3.714424 4.108925 3.624067 1.547595 2.230238 4.794679 3.907187 3.435184 5.015477 5.955279 4.831416 4.955293 3.003858 3.029337 0.971364 0.000000 3.502797 3.367862 4.818237 2.776606 3.820389 3.251893 4.718879 6.228440 6.711344 0.962334 6.118597 6.438446 2.692572 3.168462 6.849763 1.728954 6.965806 6.581935 5.992462 5.029016 0.000000 2.770721 2.852993 4.004344 1.863065 3.340339 3.006921 4.291812 5.961468 6.170119 1.542044 5.732443 5.962588 2.941447 3.480468 6.453852 2.136006 6.367266 5.886145 5.585870 4.615364 0.972463 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.2981,.8015;.1595,-1.0821,-.369;-.8165,-.4109,1.6121;1.487,-.643,1.4475;.4192,1.1613,.3922;1.2053,1.3588,-.211;-.4449,1.5966,.057;-2.3071,-1.8134,-2.4204;-3.1804,-.5791,-.4299;3.4011,-1.6799,-.9897;-1.7814,2.1373,-.4237;-2.4671,1.4394,-.2139;2.5043,1.4845,-1.1035;3.1325,2.1909,-.925;-2.108,2.9725,-.076;2.9904,.6332,-.9833;-3.3345,.1184,.2404;-2.8603,-.2026,1.0194;-2.3124,-1.7984,-1.4592;-1.3897,-1.6755,-1.1817;3.5227,-.9129,-.4214;2.9244,-1.0474,.3334; 1.1673055 0.5485706 0.5004615 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 3.88866369e-01 7.86757700e-01 -9.61910499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001783129 -0.002894732 -0.002063513 -0.007803933 0.003082589 0.005262544 -0.001651066 0.004222282 -0.007368799 0.004706026 -0.002827161 0.006577352 -0.001739279 -0.002768767 -0.000320480 0.000569990 0.003019634 -0.002335781 0.002927299 0.000477416 0.002683664 -0.003031390 -0.001688977 0.001942774 -0.000728435 0.001768391 0.000718700 -0.002082203 0.002926233 0.001345748 -0.001311136 -0.000805930 0.000296106 -0.000548121 0.000487327 -0.001114433 -0.001529807 -0.000033515 -0.000597191 0.001072470 -0.003461658 0.000536548 -0.000483503 -0.001755649 -0.002915958 0.000542962 0.000091742 0.002186914 -0.001311100 -0.001024150 -0.001208279 0.003903665 0.001549188 0.000031957 -0.000824503 0.002465949 -0.003071912 0.005063779 -0.002215257 0.002916709 -0.001115294 -0.003300810 0.000127103 0.003590451 0.002685855 -0.003629771 0.007803933 0.002747942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548972422557 -783.548973264034 -0.000000841477 -783.548973257539 0.000000006495 -783.548973279230 -0.000000021691 -783.548973279466 -0.000000000236 -783.548973279485 -0.000000000019 -783.548973279 6 7.811814249402e+02 -3.211999887143e+03 9.709866957034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25322.200S Wed Oct 12 22:30:48 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.862858 -0.439432 -0.327587 -0.352158 -0.857107 0.515072 0.553784 0.260674 0.398584 0.257960 -0.725306 0.445828 -0.680341 0.278961 0.284093 0.413162 -0.646388 0.272241 -0.574437 0.306201 -0.527786 0.281126 -0.00000 -24.65807 -24.65783 -24.65406 -19.18129 -19.15608 -19.15198 -19.14944 -19.14018 -19.12917 -6.87956 -1.21589 -1.17339 -1.17033 -1.08136 -1.05007 -1.04057 -1.03464 -1.03067 -1.01379 -0.61034 -0.60461 -0.57317 -0.56263 -0.56147 -0.55885 -0.54407 -0.53209 -0.51772 -0.50969 -0.45784 -0.44596 -0.43448 -0.42851 -0.42164 -0.41551 -0.40929 -0.40619 -0.39645 -0.38340 -0.38236 -0.37229 -0.35775 -0.34883 -0.34544 -0.33713 -0.32294 -0.01758 0.00320 0.01431 0.03232 0.04255 0.06537 0.07752 0.08503 0.10034 0.10590 0.12030 0.13059 0.13467 0.14097 0.14745 0.15284 0.15981 0.16315 0.17454 0.17687 0.18164 0.18701 0.18947 0.19553 0.20114 0.20554 0.21373 0.22608 0.23569 0.24210 0.24662 0.25681 0.25799 0.27138 0.27633 0.28345 0.28691 0.29812 0.30296 0.31284 0.32057 0.32505 0.33755 0.34160 0.34924 0.35953 0.36514 0.37118 0.39689 0.40170 0.42651 0.45063 0.46346 0.47005 0.48321 0.49090 0.49686 0.49906 0.51780 0.53105 0.53704 0.54967 0.55916 0.56842 0.57386 0.58596 0.61056 0.61924 0.63706 0.64636 0.68063 0.75680 0.92191 0.93111 0.93801 0.93966 0.95299 0.96391 0.96941 0.98279 0.98921 0.99843 1.01107 1.02088 1.03531 1.05335 1.06399 1.07209 1.08474 1.09543 1.10725 1.15523 1.20799 1.22308 1.24296 1.25793 1.27198 1.28727 1.29600 1.30448 1.31226 1.32378 1.33065 1.35366 1.36737 1.37898 1.38966 1.39111 1.39540 1.40806 1.41897 1.43118 1.43694 1.45497 1.45655 1.48960 1.51130 1.52261 1.54160 1.55449 1.57251 1.58015 1.58960 1.61421 1.65545 1.68113 1.68678 1.71751 1.74385 1.76233 1.79079 1.80150 1.87173 1.93635 1.95133 1.99465 2.00574 2.00892 2.02906 2.03095 2.06691 2.10857 2.19091 2.23432 2.24630 2.26694 2.28500 2.29158 2.32964 2.34699 2.39773 2.41617 2.46571 2.49075 2.52693 2.53682 2.65029 2.66009 2.67333 2.68477 2.69928 2.77026 2.80045 2.83997 3.07152 3.08627 3.09138 3.09911 3.11454 3.12144 3.15082 3.16875 3.17828 3.20572 3.23420 3.24444 3.27586 3.28192 3.29560 3.30186 3.34551 3.44271 3.62190 3.64636 3.68224 3.70980 3.72213 3.76594 3.78091 3.79343 3.80306 3.81185 3.82384 3.83281 3.86100 3.86622 3.87517 3.88752 3.89110 3.90953 3.91835 3.95092 3.97359 4.07640 4.24268 4.25912 4.38138 4.63947 4.65856 4.96053 4.96449 4.96671 4.98697 5.00817 5.04136 5.32617 5.35555 5.35840 5.36639 5.40303 5.50170 5.60292 5.61706 5.63082 5.64968 5.65196 5.77430 6.29411 6.33857 6.35030 6.39596 6.42892 6.44784 6.51368 6.63961 6.67026 14.53212 49.84336 49.85831 49.87328 49.88845 49.92481 49.93963 66.82147 66.82456 66.84759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.833288 -0.386065 -0.337673 -0.346440 -0.798033 0.504200 0.536473 0.270122 0.374471 0.264506 -0.716088 0.421480 -0.677690 0.282286 0.288380 0.407973 -0.608925 0.269753 -0.596826 0.292405 -0.570923 0.293324 -0.00000 6.84044028e-01 8.55485982e-01 -1.03870815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7387 2.1744 -2.6401 3.8368 -62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859 -4.7709 8.0273 -3.2563 -1.8107 -1.8697 6.4859 39.8061 32.6564 -18.3379 15.6092 20.5504 -15.9513 -13.4173 -18.6983 -2.3033 -2.6782 -1921.9384 -505.5920 -359.1693 38.4991 -24.8440 -66.4428 10.4028 36.4194 51.3359 -279.6655 -309.8457 -159.2773 19.4046 -30.0571 13.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5489733 7.027E-9 1.311E-5 -3.8770931,0.2437874,3.6333057,-2.2763916,-2.9782835,5.0823016 C01 [X(B1F3H12O6)] -0.5831588 -1.3211609 0.4394848 -0.000057579 0.000013855 0.000035002 0.000026999 -0.000012385 -0.000023743 0.000005951 0.000006547 -0.000009809 0.000015898 0.000000064 0.000000338 0.000011618 -0.000006551 -0.000011799 -0.000010369 0.000006913 -0.000000225 0.000007112 0.000002202 0.000010795 0.000002331 0.000001152 0.000002012 0.000016121 -0.000019136 0.000019830 -0.000003089 0.000001113 -0.000000295 -0.000015445 -0.000010151 -0.000008087 0.000003624 0.000024341 0.000008350 0.000013536 -0.000002821 -0.000005797 -0.000005162 -0.000000182 0.000009395 0.000007264 0.000001387 0.000002224 -0.000005450 -0.000007360 -0.000012041 -0.000016188 0.000005194 -0.000022174 0.000003069 -0.000002123 0.000003440 0.000003233 -0.000008785 -0.000011039 -0.000006245 0.000006568 0.000003794 0.000005198 0.000002278 0.000013148 -0.000002425 -0.000002117 -0.000003319 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9827,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.183;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF44 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9828,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.1831;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; Optimization 6Agua-BF3 CONF44 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF44/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4156 1.383 1.3961 1.5205 1.0103 1.024 1.5811 1.5198 0.9613 0.9796 1.8165 0.9623 1.0006 0.9617 1.6444 0.962 0.9877 1.729 0.9668 0.9714 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 111.1252 109.2275 108.4683 113.2607 107.4658 107.0963 114.2157 115.408 112.2077 160.2036 106.7499 119.5538 107.2926 119.3521 105.4927 106.7896 107.4537 103.7503 103.3332 125.429 106.4009 101.9517 118.8074 105.689 100.7558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 5 5 11 13 6 7 12 16 6 7 12 16 13 11 17 21 13 11 17 21 8 8 1 1 8 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.3079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4839 168.4484 164.7857 187.7104 177.0929 179.6815 184.5807 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 22 -59.5006 72.7553 -179.7275 -47.4716 58.2727 -169.4714 9.0723 130.2065 141.3881 -97.4778 -131.2562 -12.7301 95.6422 -145.8317 62.0234 -46.9914 -123.1102 -2.7928 -120.3174 -76.4362 31.0949 156.1524 -96.3166 97.842 -13.7661 -137.7299 110.662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00051 0.00116 0.00270 0.00295 0.00411 0.00493 0.00534 0.00785 0.00921 0.01330 0.01408 0.01470 0.01611 0.01828 0.01917 0.02220 0.02455 0.02487 0.02551 0.02995 0.03159 0.03376 0.03551 0.03578 0.03851 0.04610 0.05370 0.06091 0.06464 0.06897 0.07947 0.08265 0.09854 0.10034 0.10612 0.11665 0.12579 0.14005 0.18796 0.19738 0.23921 0.28112 0.30888 0.34919 0.37179 0.38147 0.40396 0.41800 0.45365 0.48449 0.49245 0.49625 0.52168 0.53971 0.54022 0.54101 0.54304 0.96523 1.78917 Angle between quadratic step and forces= 64.87 degrees. 1 2 0.00079871 0.00000092 0.00000114 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67508 2.61352 2.63834 2.87333 1.90928 1.93512 2.98780 2.87195 1.81666 1.85119 3.43266 1.81855 1.89083 1.81743 3.10738 1.81796 1.86653 3.26725 1.82703 1.83561 1.83769 1.93950 1.90638 1.89313 1.97677 1.87563 1.86918 1.99344 2.01425 1.95839 2.79608 1.86314 2.08661 1.87261 2.08309 1.84120 1.86383 1.87542 1.81078 1.80350 2.18915 1.85705 1.77939 2.07358 1.84462 1.75852 3.11206 3.08023 2.93998 2.87605 3.27616 3.09085 3.13603 3.22154 -1.03848 1.26982 -3.13684 -0.82854 1.01705 -2.95783 0.15834 2.27253 2.46769 -1.70131 -2.29085 -0.22218 1.66927 -2.54524 1.08251 -0.82016 -2.14868 -0.04874 -2.09994 -1.33406 0.54271 2.72537 -1.68104 1.70767 -0.24026 -2.40384 1.93142 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00002 0.00004 0.00010 -0.00008 0.00000 0.00032 0.00011 -0.00001 0.00007 -0.00151 0.00001 0.00011 0.00000 -0.00059 -0.00002 -0.00005 0.00055 -0.00001 -0.00002 0.00000 0.00006 0.00003 0.00002 -0.00002 -0.00006 -0.00004 -0.00011 -0.00012 -0.00014 0.00170 -0.00007 -0.00058 -0.00007 0.00106 0.00010 0.00006 -0.00097 -0.00011 0.00002 0.00027 0.00006 0.00072 -0.00066 -0.00013 -0.00033 -0.00016 0.00019 0.00050 -0.00007 0.00021 0.00003 0.00013 -0.00017 0.00056 0.00010 0.00051 0.00005 0.00058 0.00012 0.00042 -0.00012 0.00007 -0.00048 -0.00078 -0.00003 -0.00027 0.00049 -0.00007 0.00031 -0.00165 -0.00071 -0.00095 0.00134 0.00101 0.00201 0.00169 -0.00136 -0.00070 0.00002 0.00068 -0.00015 0.00002 0.00004 0.00010 -0.00008 0.00000 0.00032 0.00011 -0.00001 0.00007 -0.00151 0.00001 0.00011 0.00000 -0.00059 -0.00002 -0.00005 0.00055 -0.00001 -0.00002 0.00000 0.00006 0.00003 0.00002 -0.00002 -0.00006 -0.00004 -0.00011 -0.00012 -0.00014 0.00170 -0.00007 -0.00058 -0.00007 0.00105 0.00010 0.00006 -0.00097 -0.00011 0.00002 0.00027 0.00006 0.00072 -0.00066 -0.00013 -0.00033 -0.00016 0.00019 0.00050 -0.00007 0.00021 0.00003 0.00013 -0.00017 0.00056 0.00010 0.00051 0.00005 0.00058 0.00012 0.00042 -0.00012 0.00007 -0.00048 -0.00078 -0.00003 -0.00027 0.00049 -0.00007 0.00031 -0.00165 -0.00071 -0.00095 0.00134 0.00101 0.00201 0.00169 -0.00136 -0.00070 0.00002 0.00068 2.67492 2.61353 2.63838 2.87343 1.90920 1.93512 2.98812 2.87205 1.81666 1.85126 3.43115 1.81856 1.89094 1.81743 3.10680 1.81794 1.86648 3.26780 1.82702 1.83560 1.83769 1.93956 1.90641 1.89314 1.97676 1.87557 1.86914 1.99333 2.01413 1.95825 2.79778 1.86306 2.08603 1.87254 2.08414 1.84129 1.86389 1.87445 1.81067 1.80353 2.18942 1.85711 1.78011 2.07292 1.84449 1.75819 3.11190 3.08041 2.94048 2.87599 3.27637 3.09088 3.13616 3.22137 -1.03792 1.26992 -3.13633 -0.82849 1.01763 -2.95771 0.15876 2.27241 2.46775 -1.70179 -2.29163 -0.22221 1.66901 -2.54476 1.08244 -0.81985 -2.15033 -0.04945 -2.10088 -1.33273 0.54372 2.72739 -1.67935 1.70631 -0.24096 -2.40382 1.93210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.002583 0.000799 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.748383e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3040057288 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212125090 0.000000 1.415590 0.000000 1.383013 2.308207 0.000000 1.396148 2.292345 2.320998 0.000000 1.520498 2.383167 2.342421 2.347186 0.000000 2.143117 2.660142 3.247032 2.614812 1.010345 0.000000 2.167175 2.778833 2.566462 3.268299 1.024019 1.688641 0.000000 4.411924 3.290457 4.522189 5.543088 4.918614 5.223166 4.607999 0.000000 3.700887 3.378039 3.128243 5.031194 4.081886 4.799715 3.528947 2.499674 0.000000 3.839931 3.354274 5.115502 3.267900 4.344393 3.829034 5.159735 5.886326 6.696373 0.000000 3.428952 3.759587 3.401309 4.681259 2.541891 3.093857 1.519768 4.457812 3.055481 6.461473 0.000000 3.420183 3.644276 3.079379 4.767779 2.962362 3.673278 2.046303 3.933887 2.151705 6.690901 1.000585 0.000000 3.416584 3.553159 4.689888 3.474085 2.586361 1.581074 3.171271 5.979976 6.085017 3.290999 4.388142 5.050545 0.000000 4.148317 4.456484 5.366682 4.045724 3.187043 2.217302 3.757043 6.918107 6.911610 3.880596 4.939758 5.694383 0.962024 0.000000 4.154152 4.654708 3.995609 5.321339 3.144259 3.687819 2.162523 5.333012 3.726779 7.268395 0.961742 1.580573 4.954060 5.366049 0.000000 3.361571 3.366558 4.724314 3.130175 2.963468 2.075979 3.716434 6.009582 6.313050 2.349225 5.034531 5.570158 0.987726 1.565263 5.682370 0.000000 3.699436 3.744389 2.915824 5.028286 3.898859 4.727804 3.250932 3.444970 0.979610 7.079282 2.632301 1.644356 6.145238 6.890272 3.122520 6.462776 0.000000 3.167533 3.437987 2.138132 4.390411 3.606728 4.525535 3.161867 3.838350 1.531215 6.739723 2.953217 2.090912 6.010941 6.739650 3.441943 6.240181 0.966822 0.000000 3.765326 2.794984 3.687269 4.921327 4.432785 4.888798 4.160857 0.961337 1.816485 5.734049 4.104220 3.472534 5.839938 6.771063 4.971589 5.853157 2.758229 2.998361 0.000000 2.946138 1.847312 3.119815 4.031641 3.714424 4.108925 3.624067 1.547595 2.230238 4.794679 3.907187 3.435184 5.015477 5.955279 4.831416 4.955293 3.003858 3.029337 0.971364 0.000000 3.502797 3.367862 4.818237 2.776606 3.820389 3.251893 4.718879 6.228440 6.711344 0.962334 6.118597 6.438446 2.692572 3.168462 6.849763 1.728954 6.965806 6.581935 5.992462 5.029016 0.000000 2.770721 2.852993 4.004344 1.863065 3.340339 3.006921 4.291812 5.961468 6.170119 1.542044 5.732443 5.962588 2.941447 3.480468 6.453852 2.136006 6.367266 5.886145 5.585870 4.615364 0.972463 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.2981,.8015;.1595,-1.0821,-.369;-.8165,-.4109,1.6121;1.487,-.643,1.4475;.4192,1.1613,.3922;1.2053,1.3588,-.211;-.4449,1.5966,.057;-2.3071,-1.8134,-2.4204;-3.1804,-.5791,-.4299;3.4011,-1.6799,-.9897;-1.7814,2.1373,-.4237;-2.4671,1.4394,-.2139;2.5043,1.4845,-1.1035;3.1325,2.1909,-.925;-2.108,2.9725,-.076;2.9904,.6332,-.9833;-3.3345,.1184,.2404;-2.8603,-.2026,1.0194;-2.3124,-1.7984,-1.4592;-1.3897,-1.6755,-1.1817;3.5227,-.9129,-.4214;2.9244,-1.0474,.3334; 1.1673055 0.5485706 0.5004615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548973279514 -783.548973280 1 7.811814297011e+02 -3.211999908204e+03 9.709867120041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.08D+01 9.92D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.34D+00 2.39D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.70D-02 2.00D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.17D-07 3.83D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.72D-10 1.86D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.24D-13 3.51D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.17D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.510 -1.084 66.578 -1.553 0.304 59.692 79.557 -0.715 77.557 -1.317 1.086 74.697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5898.500S Wed Oct 12 22:43:14 2022 -24.65807 -24.65784 -24.65406 -19.18129 -19.15608 -19.15198 -19.14944 -19.14018 -19.12917 -6.87956 -1.21589 -1.17339 -1.17033 -1.08136 -1.05007 -1.04057 -1.03464 -1.03067 -1.01379 -0.61034 -0.60461 -0.57317 -0.56263 -0.56147 -0.55885 -0.54407 -0.53209 -0.51772 -0.50969 -0.45784 -0.44596 -0.43448 -0.42851 -0.42164 -0.41551 -0.40929 -0.40619 -0.39645 -0.38340 -0.38236 -0.37229 -0.35775 -0.34883 -0.34544 -0.33713 -0.32294 -0.01758 0.00320 0.01431 0.03232 0.04255 0.06537 0.07752 0.08503 0.10034 0.10590 0.12030 0.13059 0.13467 0.14097 0.14745 0.15284 0.15981 0.16315 0.17454 0.17687 0.18164 0.18701 0.18947 0.19552 0.20114 0.20554 0.21373 0.22608 0.23569 0.24210 0.24662 0.25681 0.25799 0.27138 0.27633 0.28345 0.28691 0.29812 0.30296 0.31284 0.32057 0.32505 0.33755 0.34160 0.34924 0.35953 0.36514 0.37118 0.39689 0.40170 0.42651 0.45063 0.46346 0.47005 0.48321 0.49090 0.49686 0.49906 0.51780 0.53105 0.53704 0.54967 0.55916 0.56842 0.57386 0.58596 0.61056 0.61924 0.63706 0.64636 0.68063 0.75680 0.92191 0.93111 0.93801 0.93966 0.95299 0.96391 0.96941 0.98279 0.98921 0.99843 1.01107 1.02088 1.03531 1.05335 1.06399 1.07209 1.08474 1.09543 1.10725 1.15523 1.20799 1.22308 1.24296 1.25793 1.27198 1.28727 1.29600 1.30448 1.31226 1.32378 1.33065 1.35366 1.36737 1.37898 1.38966 1.39111 1.39540 1.40806 1.41897 1.43118 1.43694 1.45497 1.45655 1.48960 1.51130 1.52261 1.54160 1.55449 1.57251 1.58015 1.58960 1.61421 1.65545 1.68113 1.68678 1.71751 1.74385 1.76233 1.79079 1.80150 1.87173 1.93635 1.95133 1.99465 2.00574 2.00892 2.02906 2.03095 2.06691 2.10857 2.19091 2.23432 2.24630 2.26694 2.28500 2.29158 2.32964 2.34699 2.39773 2.41617 2.46571 2.49075 2.52693 2.53682 2.65029 2.66009 2.67333 2.68477 2.69928 2.77026 2.80045 2.83997 3.07152 3.08627 3.09138 3.09911 3.11454 3.12144 3.15082 3.16875 3.17828 3.20572 3.23420 3.24444 3.27586 3.28192 3.29560 3.30186 3.34551 3.44271 3.62190 3.64636 3.68224 3.70980 3.72213 3.76594 3.78091 3.79343 3.80306 3.81185 3.82384 3.83281 3.86100 3.86622 3.87517 3.88752 3.89110 3.90953 3.91835 3.95092 3.97359 4.07640 4.24268 4.25912 4.38138 4.63947 4.65856 4.96053 4.96449 4.96671 4.98697 5.00817 5.04136 5.32617 5.35555 5.35840 5.36639 5.40303 5.50170 5.60292 5.61706 5.63082 5.64968 5.65196 5.77430 6.29411 6.33857 6.35030 6.39596 6.42892 6.44784 6.51368 6.63961 6.67026 14.53212 49.84336 49.85831 49.87328 49.88845 49.92481 49.93963 66.82147 66.82456 66.84759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.833288 -0.386065 -0.337673 -0.346440 -0.798033 0.504200 0.536473 0.270122 0.374471 0.264506 -0.716088 0.421480 -0.677690 0.282286 0.288380 0.407973 -0.608925 0.269753 -0.596826 0.292405 -0.570923 0.293324 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.833288 -0.386065 -0.337673 -0.346440 0.242640 -0.006228 0.012569 0.035299 -0.034298 -0.013093 0.00000 6.84044399e-01 8.55486381e-01 -1.03870838e+00 7.25101101e+01 -1.08354909e+00 6.65779326e+01 -1.55262591e+00 3.03952306e-01 5.96924771e+01 -7.8453 -2.8115 0.0010 0.0011 0.0013 2.4644 21.9322 29.7462 46.8694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9152 29.7459 46.8691 56.2857 71.7428 79.7017 102.7953 110.3986 161.1888 176.0729 188.8039 222.0914 225.3968 235.6295 255.8869 273.9335 301.7386 305.6268 318.2199 329.7653 351.0301 377.4761 401.3218 447.1163 486.4368 492.5541 509.4621 517.6223 538.4861 543.9444 611.5197 620.8388 736.4968 825.7876 871.7360 923.6622 938.1076 1023.9070 1048.5871 1103.5772 1154.7305 1375.7227 1633.2336 1635.7982 1653.2730 1667.8832 1709.7038 1745.4901 2704.9111 2964.1657 3147.8918 3384.7074 3546.8929 3687.8305 3702.5942 3807.2569 3877.5438 3879.1872 3881.4893 3894.6593 5.1991 5.3088 4.5641 8.8883 7.5045 6.5109 6.7589 6.3370 5.6739 6.8570 1.1924 3.8942 1.2069 5.5256 6.2137 5.8336 1.6951 1.2492 2.6224 1.0783 1.4776 2.1109 5.2667 1.1424 2.2025 2.9282 7.8816 1.3142 1.5257 1.2310 1.1044 1.1205 11.9094 1.0861 1.0931 5.6241 1.1769 1.5202 1.8901 3.1985 1.3768 1.2141 1.0783 1.0826 1.0751 1.0746 1.0726 1.0618 1.0982 1.0672 1.0679 1.0640 1.0611 1.0561 1.0549 1.0667 1.0670 1.0661 1.0716 1.0729 0.0015 0.0028 0.0059 0.0166 0.0228 0.0244 0.0421 0.0455 0.0869 0.1252 0.0250 0.1132 0.0361 0.1808 0.2397 0.2579 0.0909 0.0687 0.1565 0.0691 0.1073 0.1772 0.4998 0.1346 0.3071 0.4186 1.2053 0.2075 0.2607 0.2146 0.2433 0.2545 3.8061 0.4364 0.4894 2.8270 0.6102 0.9390 1.2245 2.2951 1.0816 1.3539 1.6947 1.7068 1.7313 1.7613 1.8472 1.9059 4.7343 5.5246 6.2347 7.1821 7.8649 8.4624 8.5210 9.1101 9.4518 9.4520 9.5121 9.5881 0.1215 1.5578 4.7336 3.6276 0.8591 2.8342 0.3994 2.3858 24.1985 13.1611 118.3539 26.7353 83.2734 11.6356 35.2730 23.2264 39.6021 102.8975 34.4117 79.6880 54.4433 74.9729 85.4646 155.0016 16.5189 4.9018 40.8511 12.7629 39.6061 194.5116 186.4279 229.9081 1.4683 203.4217 79.5679 336.4911 118.8886 9.2152 361.1311 278.5221 334.5219 89.2712 59.5232 80.1202 21.8660 54.5537 85.5536 56.4664 2723.2935 1301.8137 1179.9680 828.5572 510.4787 354.5325 306.0284 143.7587 81.8913 90.9465 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0.0483404 -0.0487645 0.325406 -0.085873 -0.0049554 -0.0878932 0.3413292 -0.6730596 0.1441595 -0.0041438 0.154939 -0.6249716 -0.1422111 -0.0065917 -0.1462273 -0.6948702 0.53009 -0.1774699 0.0790731 -0.1697829 0.3879729 0.0282622 0.074403 0.0090435 0.2790477 -0.6041979 -0.1351225 -0.1126467 -0.1336653 -0.567503 -0.0411667 -0.1263303 -0.0367602 -0.8587475 0.3262422 0.0543656 -0.0220346 0.0159057 0.2783301 -0.110362 0.032469 -0.1312603 0.5926381 61.3582625|-2.3227259|66.8957467|3.9598377|-1.5598852|70.5265106 -0.000057647 0.000013840 0.000035037 0.000027020 -0.000012395 -0.000023759 0.000005961 0.000006578 -0.000009847 0.000015930 0.000000060 0.000000355 0.000011647 -0.000006565 -0.000011758 -0.000010369 0.000006918 -0.000000234 0.000007079 0.000002206 0.000010761 0.000002316 0.000001147 0.000002010 0.000016100 -0.000019130 0.000019873 -0.000003088 0.000001116 -0.000000297 -0.000015432 -0.000010182 -0.000008106 0.000003625 0.000024353 0.000008353 0.000013532 -0.000002807 -0.000005799 -0.000005155 -0.000000190 0.000009393 0.000007256 0.000001398 0.000002252 -0.000005448 -0.000007359 -0.000012037 -0.000016203 0.000005188 -0.000022231 0.000003100 -0.000002124 0.000003452 0.000003215 -0.000008747 -0.000011055 -0.000006210 0.000006537 0.000003806 0.000005202 0.000002302 0.000013101 -0.000002431 -0.000002144 -0.000003271 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9827,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.183;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9828,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.1831;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF44 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3040057288 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212125090 0.000000 1.415590 0.000000 1.383013 2.308207 0.000000 1.396148 2.292345 2.320998 0.000000 1.520498 2.383167 2.342421 2.347186 0.000000 2.143117 2.660142 3.247032 2.614812 1.010345 0.000000 2.167175 2.778833 2.566462 3.268299 1.024019 1.688641 0.000000 4.411924 3.290457 4.522189 5.543088 4.918614 5.223166 4.607999 0.000000 3.700887 3.378039 3.128243 5.031194 4.081886 4.799715 3.528947 2.499674 0.000000 3.839931 3.354274 5.115502 3.267900 4.344393 3.829034 5.159735 5.886326 6.696373 0.000000 3.428952 3.759587 3.401309 4.681259 2.541891 3.093857 1.519768 4.457812 3.055481 6.461473 0.000000 3.420183 3.644276 3.079379 4.767779 2.962362 3.673278 2.046303 3.933887 2.151705 6.690901 1.000585 0.000000 3.416584 3.553159 4.689888 3.474085 2.586361 1.581074 3.171271 5.979976 6.085017 3.290999 4.388142 5.050545 0.000000 4.148317 4.456484 5.366682 4.045724 3.187043 2.217302 3.757043 6.918107 6.911610 3.880596 4.939758 5.694383 0.962024 0.000000 4.154152 4.654708 3.995609 5.321339 3.144259 3.687819 2.162523 5.333012 3.726779 7.268395 0.961742 1.580573 4.954060 5.366049 0.000000 3.361571 3.366558 4.724314 3.130175 2.963468 2.075979 3.716434 6.009582 6.313050 2.349225 5.034531 5.570158 0.987726 1.565263 5.682370 0.000000 3.699436 3.744389 2.915824 5.028286 3.898859 4.727804 3.250932 3.444970 0.979610 7.079282 2.632301 1.644356 6.145238 6.890272 3.122520 6.462776 0.000000 3.167533 3.437987 2.138132 4.390411 3.606728 4.525535 3.161867 3.838350 1.531215 6.739723 2.953217 2.090912 6.010941 6.739650 3.441943 6.240181 0.966822 0.000000 3.765326 2.794984 3.687269 4.921327 4.432785 4.888798 4.160857 0.961337 1.816485 5.734049 4.104220 3.472534 5.839938 6.771063 4.971589 5.853157 2.758229 2.998361 0.000000 2.946138 1.847312 3.119815 4.031641 3.714424 4.108925 3.624067 1.547595 2.230238 4.794679 3.907187 3.435184 5.015477 5.955279 4.831416 4.955293 3.003858 3.029337 0.971364 0.000000 3.502797 3.367862 4.818237 2.776606 3.820389 3.251893 4.718879 6.228440 6.711344 0.962334 6.118597 6.438446 2.692572 3.168462 6.849763 1.728954 6.965806 6.581935 5.992462 5.029016 0.000000 2.770721 2.852993 4.004344 1.863065 3.340339 3.006921 4.291812 5.961468 6.170119 1.542044 5.732443 5.962588 2.941447 3.480468 6.453852 2.136006 6.367266 5.886145 5.585870 4.615364 0.972463 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.2981,.8015;.1595,-1.0821,-.369;-.8165,-.4109,1.6121;1.487,-.643,1.4475;.4192,1.1613,.3922;1.2053,1.3588,-.211;-.4449,1.5966,.057;-2.3071,-1.8134,-2.4204;-3.1804,-.5791,-.4299;3.4011,-1.6799,-.9897;-1.7814,2.1373,-.4237;-2.4671,1.4394,-.2139;2.5043,1.4845,-1.1035;3.1325,2.1909,-.925;-2.108,2.9725,-.076;2.9904,.6332,-.9833;-3.3345,.1184,.2404;-2.8603,-.2026,1.0194;-2.3124,-1.7984,-1.4592;-1.3897,-1.6755,-1.1817;3.5227,-.9129,-.4214;2.9244,-1.0474,.3334; 1.1673055 0.5485706 0.5004615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548973279511 -783.548973280 1 7.811814231315e+02 -3.211999906426e+03 9.709867167947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT90.300S Wed Oct 12 22:43:27 2022 -24.65807 -24.65783 -24.65406 -19.18129 -19.15608 -19.15198 -19.14944 -19.14018 -19.12917 -6.87956 -1.21589 -1.17339 -1.17033 -1.08136 -1.05007 -1.04057 -1.03464 -1.03067 -1.01379 -0.61034 -0.60461 -0.57317 -0.56263 -0.56147 -0.55885 -0.54407 -0.53209 -0.51772 -0.50969 -0.45784 -0.44596 -0.43448 -0.42851 -0.42164 -0.41551 -0.40929 -0.40619 -0.39645 -0.38340 -0.38236 -0.37229 -0.35775 -0.34883 -0.34544 -0.33713 -0.32294 -0.01758 0.00320 0.01431 0.03232 0.04255 0.06537 0.07752 0.08503 0.10034 0.10590 0.12030 0.13059 0.13467 0.14097 0.14745 0.15284 0.15981 0.16315 0.17454 0.17687 0.18164 0.18701 0.18947 0.19553 0.20114 0.20554 0.21373 0.22608 0.23569 0.24210 0.24662 0.25681 0.25799 0.27138 0.27633 0.28345 0.28691 0.29812 0.30296 0.31284 0.32057 0.32505 0.33755 0.34160 0.34924 0.35953 0.36514 0.37118 0.39689 0.40170 0.42651 0.45063 0.46346 0.47005 0.48321 0.49090 0.49686 0.49906 0.51780 0.53105 0.53704 0.54967 0.55916 0.56842 0.57386 0.58596 0.61056 0.61924 0.63706 0.64636 0.68063 0.75680 0.92191 0.93111 0.93801 0.93966 0.95299 0.96391 0.96941 0.98279 0.98921 0.99843 1.01107 1.02088 1.03531 1.05335 1.06399 1.07209 1.08474 1.09543 1.10725 1.15523 1.20799 1.22308 1.24296 1.25793 1.27198 1.28727 1.29600 1.30448 1.31226 1.32378 1.33065 1.35366 1.36737 1.37898 1.38966 1.39111 1.39540 1.40806 1.41897 1.43118 1.43694 1.45497 1.45655 1.48960 1.51130 1.52261 1.54160 1.55449 1.57251 1.58015 1.58960 1.61421 1.65545 1.68113 1.68678 1.71751 1.74385 1.76233 1.79079 1.80150 1.87173 1.93635 1.95133 1.99465 2.00574 2.00892 2.02906 2.03095 2.06691 2.10857 2.19091 2.23432 2.24630 2.26694 2.28500 2.29158 2.32964 2.34699 2.39773 2.41617 2.46571 2.49075 2.52693 2.53682 2.65029 2.66009 2.67333 2.68477 2.69928 2.77026 2.80045 2.83997 3.07152 3.08627 3.09138 3.09911 3.11454 3.12144 3.15082 3.16875 3.17828 3.20572 3.23420 3.24444 3.27586 3.28192 3.29560 3.30186 3.34551 3.44271 3.62190 3.64636 3.68224 3.70980 3.72213 3.76594 3.78091 3.79343 3.80306 3.81185 3.82384 3.83281 3.86100 3.86622 3.87517 3.88752 3.89110 3.90953 3.91835 3.95092 3.97359 4.07640 4.24268 4.25912 4.38138 4.63947 4.65856 4.96053 4.96449 4.96671 4.98697 5.00818 5.04136 5.32617 5.35555 5.35840 5.36639 5.40303 5.50170 5.60292 5.61706 5.63082 5.64968 5.65196 5.77430 6.29411 6.33857 6.35030 6.39596 6.42892 6.44784 6.51368 6.63961 6.67026 14.53212 49.84336 49.85831 49.87328 49.88845 49.92481 49.93963 66.82147 66.82456 66.84759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.833288 -0.386065 -0.337673 -0.346439 -0.798033 0.504200 0.536473 0.270122 0.374471 0.264506 -0.716088 0.421480 -0.677690 0.282286 0.288380 0.407973 -0.608925 0.269753 -0.596826 0.292405 -0.570923 0.293324 -0.00000 1.7387 2.1744 -2.6401 3.8368 -62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859 -4.7709 8.0273 -3.2563 -1.8107 -1.8697 6.4859 39.8061 32.6564 -18.3379 15.6092 20.5504 -15.9513 -13.4173 -18.6983 -2.3033 -2.6782 -1921.9384 -505.5920 -359.1693 38.4991 -24.8440 -66.4428 10.4028 36.4194 51.3358 -279.6655 -309.8457 -159.2773 19.4046 -30.0571 13.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489733 RMSD=2.039e-09 Dipole=-0.5831584,-1.3211608,0.4394844 Quadrupole=-3.8770919,0.2437868,3.6333051,-2.2763916,-2.9782819,5.0823019 PG=C01 [X(B1F3H12O6)] 0 0.8004231316 0.306928475 0.0334809436 0 -0.2898572571 0.7153036275 0.8387228964 0 0.9739796533 1.1605796202 -1.0407088102 0 1.9402347263 0.1847703953 0.8304354308 0 0.4957590417 -1.073879375 -0.5255047709 0 0.345309933 -1.782242844 0.1790404825 0 -0.2156325082 -1.1027803519 -1.261508666 0 -3.2736730763 1.9827496958 0.2752234616 0 -1.9537854383 1.9122140653 -1.8464014611 0 0.7298087846 -0.5359476357 3.7790974915 0 -1.2822934769 -1.0271768323 -2.3414225358 0 -1.4268076883 -0.056499797 -2.5365411203 0 0.1886573989 -2.7583479508 1.4129266796 0 0.6456739035 -3.6048528851 1.4055412951 0 -1.1374361862 -1.4694755294 -3.1830495495 0 0.530740743 -2.2562073291 2.1916664264 0 -1.4427004095 1.5858699174 -2.6157697457 0 -0.5306876002 1.8280819013 -2.4052686889 0 -2.4339933147 2.2282956741 -0.1232905839 0 -1.7466263169 1.749228163 0.3682055455 0 1.2841398234 -1.0817824289 3.2126456546 0 1.6576934033 -0.4771876674 2.54886271 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9828,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.1831;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF44 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3040057288 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212125090 0.000000 1.415590 0.000000 1.383013 2.308207 0.000000 1.396148 2.292345 2.320998 0.000000 1.520498 2.383167 2.342421 2.347186 0.000000 2.143117 2.660142 3.247032 2.614812 1.010345 0.000000 2.167175 2.778833 2.566462 3.268299 1.024019 1.688641 0.000000 4.411924 3.290457 4.522189 5.543088 4.918614 5.223166 4.607999 0.000000 3.700887 3.378039 3.128243 5.031194 4.081886 4.799715 3.528947 2.499674 0.000000 3.839931 3.354274 5.115502 3.267900 4.344393 3.829034 5.159735 5.886326 6.696373 0.000000 3.428952 3.759587 3.401309 4.681259 2.541891 3.093857 1.519768 4.457812 3.055481 6.461473 0.000000 3.420183 3.644276 3.079379 4.767779 2.962362 3.673278 2.046303 3.933887 2.151705 6.690901 1.000585 0.000000 3.416584 3.553159 4.689888 3.474085 2.586361 1.581074 3.171271 5.979976 6.085017 3.290999 4.388142 5.050545 0.000000 4.148317 4.456484 5.366682 4.045724 3.187043 2.217302 3.757043 6.918107 6.911610 3.880596 4.939758 5.694383 0.962024 0.000000 4.154152 4.654708 3.995609 5.321339 3.144259 3.687819 2.162523 5.333012 3.726779 7.268395 0.961742 1.580573 4.954060 5.366049 0.000000 3.361571 3.366558 4.724314 3.130175 2.963468 2.075979 3.716434 6.009582 6.313050 2.349225 5.034531 5.570158 0.987726 1.565263 5.682370 0.000000 3.699436 3.744389 2.915824 5.028286 3.898859 4.727804 3.250932 3.444970 0.979610 7.079282 2.632301 1.644356 6.145238 6.890272 3.122520 6.462776 0.000000 3.167533 3.437987 2.138132 4.390411 3.606728 4.525535 3.161867 3.838350 1.531215 6.739723 2.953217 2.090912 6.010941 6.739650 3.441943 6.240181 0.966822 0.000000 3.765326 2.794984 3.687269 4.921327 4.432785 4.888798 4.160857 0.961337 1.816485 5.734049 4.104220 3.472534 5.839938 6.771063 4.971589 5.853157 2.758229 2.998361 0.000000 2.946138 1.847312 3.119815 4.031641 3.714424 4.108925 3.624067 1.547595 2.230238 4.794679 3.907187 3.435184 5.015477 5.955279 4.831416 4.955293 3.003858 3.029337 0.971364 0.000000 3.502797 3.367862 4.818237 2.776606 3.820389 3.251893 4.718879 6.228440 6.711344 0.962334 6.118597 6.438446 2.692572 3.168462 6.849763 1.728954 6.965806 6.581935 5.992462 5.029016 0.000000 2.770721 2.852993 4.004344 1.863065 3.340339 3.006921 4.291812 5.961468 6.170119 1.542044 5.732443 5.962588 2.941447 3.480468 6.453852 2.136006 6.367266 5.886145 5.585870 4.615364 0.972463 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.2981,.8015;.1595,-1.0821,-.369;-.8165,-.4109,1.6121;1.487,-.643,1.4475;.4192,1.1613,.3922;1.2053,1.3588,-.211;-.4449,1.5966,.057;-2.3071,-1.8134,-2.4204;-3.1804,-.5791,-.4299;3.4011,-1.6799,-.9897;-1.7814,2.1373,-.4237;-2.4671,1.4394,-.2139;2.5043,1.4845,-1.1035;3.1325,2.1909,-.925;-2.108,2.9725,-.076;2.9904,.6332,-.9833;-3.3345,.1184,.2404;-2.8603,-.2026,1.0194;-2.3124,-1.7984,-1.4592;-1.3897,-1.6755,-1.1817;3.5227,-.9129,-.4214;2.9244,-1.0474,.3334; 1.1673055 0.5485706 0.5004615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548973279511 -783.548973280 1 7.811814231315e+02 -3.211999906426e+03 9.709867167947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5686 163.81 0.0253 0.000 46 47 0.62960 46 48 0.25841 46 49 0.10703 -783.270832245 2 Singlet-A 7.8719 157.50 0.0609 0.000 45 47 0.59308 45 48 0.23085 45 49 0.16818 46 47 0.11260 46 49 -0.14555 3 Singlet-A 7.9436 156.08 0.0672 0.000 43 47 0.10724 44 47 0.62917 44 48 -0.24845 4 Singlet-A 8.0955 153.15 0.0496 0.000 42 47 -0.20550 42 48 0.17091 43 47 0.60101 43 49 -0.10418 44 47 -0.12069 5 Singlet-A 8.1900 151.38 0.0122 0.000 46 47 -0.29207 46 48 0.62467 6 Singlet-A 8.2697 149.93 0.0533 0.000 42 47 0.56760 42 49 -0.12232 43 47 0.14532 43 48 0.30723 7 Singlet-A 8.4264 147.14 0.0114 0.000 45 47 0.29496 45 48 -0.18595 46 48 -0.10573 46 49 0.55734 46 50 0.15829 8 Singlet-A 8.5970 144.22 0.0100 0.000 45 47 -0.20247 45 48 0.54272 45 49 0.20076 46 49 0.32206 9 Singlet-A 8.7501 141.69 0.0011 0.000 41 47 -0.30690 42 47 -0.19572 43 47 -0.20096 43 48 0.26146 44 48 -0.11342 45 48 -0.19687 45 49 0.36787 45 50 0.11654 10 Singlet-A 8.7965 140.95 0.0050 0.000 41 47 -0.33974 43 47 0.15723 44 47 0.21172 44 48 0.49628 44 49 -0.18158 44 50 0.10760 11 Singlet-A 8.8115 140.71 0.0019 0.000 39 47 -0.10755 41 47 0.36092 43 48 -0.19280 44 48 0.21962 45 48 -0.23377 45 49 0.39204 45 50 0.11698 12 Singlet-A 8.8437 140.20 0.0063 0.000 41 47 0.37441 42 47 -0.17171 42 48 0.11329 43 47 -0.11462 43 48 0.41532 43 49 -0.15518 44 47 0.16962 44 48 0.17657 45 49 -0.10822 13 Singlet-A 8.9970 137.81 0.0029 0.000 42 47 0.15110 42 48 0.22765 44 48 0.19573 44 49 0.44646 44 50 -0.13733 44 51 0.10728 45 49 -0.10327 46 50 -0.27428 46 51 -0.10995 14 Singlet-A 9.0025 137.72 0.0031 0.000 42 48 0.11230 44 49 0.23963 45 49 0.14856 46 50 0.53687 46 51 0.20179 46 52 -0.13139 15 Singlet-A 9.1040 136.19 0.0044 0.000 42 48 -0.36360 43 48 0.25061 43 49 0.39038 44 48 0.11261 44 49 0.28338 16 Singlet-A 9.1281 135.83 0.0050 0.000 39 47 -0.18015 40 47 0.65717 17 Singlet-A 9.1554 135.42 0.0020 0.000 39 47 0.39496 39 48 0.11897 42 48 -0.35460 43 49 -0.35275 44 49 0.14046 18 Singlet-A 9.1949 134.84 0.0142 0.000 39 47 0.45291 39 48 0.14626 40 47 0.15946 41 48 0.10416 42 48 0.29454 42 49 -0.11170 43 49 0.30592 19 Singlet-A 9.2471 134.08 0.0008 0.000 39 47 -0.10721 45 50 0.17635 45 51 0.10342 46 49 0.15314 46 50 -0.19511 46 51 0.57295 20 Singlet-A 9.2870 133.50 0.0068 0.000 42 47 0.11014 42 49 0.55274 42 50 -0.13314 43 48 0.13752 43 49 0.15712 43 50 0.17743 43 51 -0.17065 46 51 -0.11129 PT5147.600S Wed Oct 12 22:54:14 2022 -24.65807 -24.65783 -24.65406 -19.18129 -19.15608 -19.15198 -19.14944 -19.14018 -19.12917 -6.87956 -1.21589 -1.17339 -1.17033 -1.08136 -1.05007 -1.04057 -1.03464 -1.03067 -1.01379 -0.61034 -0.60461 -0.57317 -0.56263 -0.56147 -0.55885 -0.54407 -0.53209 -0.51772 -0.50969 -0.45784 -0.44596 -0.43448 -0.42851 -0.42164 -0.41551 -0.40929 -0.40619 -0.39645 -0.38340 -0.38236 -0.37229 -0.35775 -0.34883 -0.34544 -0.33713 -0.32294 -0.01758 0.00320 0.01431 0.03232 0.04255 0.06537 0.07752 0.08503 0.10034 0.10590 0.12030 0.13059 0.13467 0.14097 0.14745 0.15284 0.15981 0.16315 0.17454 0.17687 0.18164 0.18701 0.18947 0.19553 0.20114 0.20554 0.21373 0.22608 0.23569 0.24210 0.24662 0.25681 0.25799 0.27138 0.27633 0.28345 0.28691 0.29812 0.30296 0.31284 0.32057 0.32505 0.33755 0.34160 0.34924 0.35953 0.36514 0.37118 0.39689 0.40170 0.42651 0.45063 0.46346 0.47005 0.48321 0.49090 0.49686 0.49906 0.51780 0.53105 0.53704 0.54967 0.55916 0.56842 0.57386 0.58596 0.61056 0.61924 0.63706 0.64636 0.68063 0.75680 0.92191 0.93111 0.93801 0.93966 0.95299 0.96391 0.96941 0.98279 0.98921 0.99843 1.01107 1.02088 1.03531 1.05335 1.06399 1.07209 1.08474 1.09543 1.10725 1.15523 1.20799 1.22308 1.24296 1.25793 1.27198 1.28727 1.29600 1.30448 1.31226 1.32378 1.33065 1.35366 1.36737 1.37898 1.38966 1.39111 1.39540 1.40806 1.41897 1.43118 1.43694 1.45497 1.45655 1.48960 1.51130 1.52261 1.54160 1.55449 1.57251 1.58015 1.58960 1.61421 1.65545 1.68113 1.68678 1.71751 1.74385 1.76233 1.79079 1.80150 1.87173 1.93635 1.95133 1.99465 2.00574 2.00892 2.02906 2.03095 2.06691 2.10857 2.19091 2.23432 2.24630 2.26694 2.28500 2.29158 2.32964 2.34699 2.39773 2.41617 2.46571 2.49075 2.52693 2.53682 2.65029 2.66009 2.67333 2.68477 2.69928 2.77026 2.80045 2.83997 3.07152 3.08627 3.09138 3.09911 3.11454 3.12144 3.15082 3.16875 3.17828 3.20572 3.23420 3.24444 3.27586 3.28192 3.29560 3.30186 3.34551 3.44271 3.62190 3.64636 3.68224 3.70980 3.72213 3.76594 3.78091 3.79343 3.80306 3.81185 3.82384 3.83281 3.86100 3.86622 3.87517 3.88752 3.89110 3.90953 3.91835 3.95092 3.97359 4.07640 4.24268 4.25912 4.38138 4.63947 4.65856 4.96053 4.96449 4.96671 4.98697 5.00818 5.04136 5.32617 5.35555 5.35840 5.36639 5.40303 5.50170 5.60292 5.61706 5.63082 5.64968 5.65196 5.77430 6.29411 6.33857 6.35030 6.39596 6.42892 6.44784 6.51368 6.63961 6.67026 14.53212 49.84336 49.85831 49.87328 49.88845 49.92481 49.93963 66.82147 66.82456 66.84759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.833288 -0.386065 -0.337673 -0.346439 -0.798033 0.504200 0.536473 0.270122 0.374471 0.264506 -0.716088 0.421480 -0.677690 0.282286 0.288380 0.407973 -0.608925 0.269753 -0.596826 0.292405 -0.570923 0.293324 -0.00000 1.7387 2.1744 -2.6401 3.8368 -62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859 -4.7709 8.0273 -3.2563 -1.8107 -1.8697 6.4859 39.8061 32.6564 -18.3379 15.6092 20.5504 -15.9513 -13.4173 -18.6983 -2.3033 -2.6782 -1921.9384 -505.5920 -359.1693 38.4991 -24.8440 -66.4428 10.4028 36.4194 51.3358 -279.6655 -309.8457 -159.2773 19.4046 -30.0571 13.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489733 RMSD=2.039e-09 PG=C01 [X(B1F3H12O6)] 0 0.8004231316 0.306928475 0.0334809436 0 -0.2898572571 0.7153036275 0.8387228964 0 0.9739796533 1.1605796202 -1.0407088102 0 1.9402347263 0.1847703953 0.8304354308 0 0.4957590417 -1.073879375 -0.5255047709 0 0.345309933 -1.782242844 0.1790404825 0 -0.2156325082 -1.1027803519 -1.261508666 0 -3.2736730763 1.9827496958 0.2752234616 0 -1.9537854383 1.9122140653 -1.8464014611 0 0.7298087846 -0.5359476357 3.7790974915 0 -1.2822934769 -1.0271768323 -2.3414225358 0 -1.4268076883 -0.056499797 -2.5365411203 0 0.1886573989 -2.7583479508 1.4129266796 0 0.6456739035 -3.6048528851 1.4055412951 0 -1.1374361862 -1.4694755294 -3.1830495495 0 0.530740743 -2.2562073291 2.1916664264 0 -1.4427004095 1.5858699174 -2.6157697457 0 -0.5306876002 1.8280819013 -2.4052686889 0 -2.4339933147 2.2282956741 -0.1232905839 0 -1.7466263169 1.749228163 0.3682055455 0 1.2841398234 -1.0817824289 3.2126456546 0 1.6576934033 -0.4771876674 2.54886271 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8004,.3069,.0335;-.2899,.7153,.8387;.974,1.1606,-1.0407;1.9402,.1848,.8304;.4958,-1.0739,-.5255;.3453,-1.7822,.179;-.2156,-1.1028,-1.2615;-3.2737,1.9828,.2752;-1.9538,1.9122,-1.8464;.7298,-.5359,3.7791;-1.2823,-1.0272,-2.3414;-1.4268,-.0565,-2.5365;.1887,-2.7583,1.4129;.6457,-3.6049,1.4055;-1.1374,-1.4695,-3.1831;.5307,-2.2562,2.1917;-1.4427,1.5859,-2.6158;-.5307,1.8281,-2.4053;-2.434,2.2283,-.1233;-1.7466,1.7492,.3682;1.2841,-1.0818,3.2126;1.6577,-.4772,2.5489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF44 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 676.3040057288 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0212125090 0.000000 1.415590 0.000000 1.383013 2.308207 0.000000 1.396148 2.292345 2.320998 0.000000 1.520498 2.383167 2.342421 2.347186 0.000000 2.143117 2.660142 3.247032 2.614812 1.010345 0.000000 2.167175 2.778833 2.566462 3.268299 1.024019 1.688641 0.000000 4.411924 3.290457 4.522189 5.543088 4.918614 5.223166 4.607999 0.000000 3.700887 3.378039 3.128243 5.031194 4.081886 4.799715 3.528947 2.499674 0.000000 3.839931 3.354274 5.115502 3.267900 4.344393 3.829034 5.159735 5.886326 6.696373 0.000000 3.428952 3.759587 3.401309 4.681259 2.541891 3.093857 1.519768 4.457812 3.055481 6.461473 0.000000 3.420183 3.644276 3.079379 4.767779 2.962362 3.673278 2.046303 3.933887 2.151705 6.690901 1.000585 0.000000 3.416584 3.553159 4.689888 3.474085 2.586361 1.581074 3.171271 5.979976 6.085017 3.290999 4.388142 5.050545 0.000000 4.148317 4.456484 5.366682 4.045724 3.187043 2.217302 3.757043 6.918107 6.911610 3.880596 4.939758 5.694383 0.962024 0.000000 4.154152 4.654708 3.995609 5.321339 3.144259 3.687819 2.162523 5.333012 3.726779 7.268395 0.961742 1.580573 4.954060 5.366049 0.000000 3.361571 3.366558 4.724314 3.130175 2.963468 2.075979 3.716434 6.009582 6.313050 2.349225 5.034531 5.570158 0.987726 1.565263 5.682370 0.000000 3.699436 3.744389 2.915824 5.028286 3.898859 4.727804 3.250932 3.444970 0.979610 7.079282 2.632301 1.644356 6.145238 6.890272 3.122520 6.462776 0.000000 3.167533 3.437987 2.138132 4.390411 3.606728 4.525535 3.161867 3.838350 1.531215 6.739723 2.953217 2.090912 6.010941 6.739650 3.441943 6.240181 0.966822 0.000000 3.765326 2.794984 3.687269 4.921327 4.432785 4.888798 4.160857 0.961337 1.816485 5.734049 4.104220 3.472534 5.839938 6.771063 4.971589 5.853157 2.758229 2.998361 0.000000 2.946138 1.847312 3.119815 4.031641 3.714424 4.108925 3.624067 1.547595 2.230238 4.794679 3.907187 3.435184 5.015477 5.955279 4.831416 4.955293 3.003858 3.029337 0.971364 0.000000 3.502797 3.367862 4.818237 2.776606 3.820389 3.251893 4.718879 6.228440 6.711344 0.962334 6.118597 6.438446 2.692572 3.168462 6.849763 1.728954 6.965806 6.581935 5.992462 5.029016 0.000000 2.770721 2.852993 4.004344 1.863065 3.340339 3.006921 4.291812 5.961468 6.170119 1.542044 5.732443 5.962588 2.941447 3.480468 6.453852 2.136006 6.367266 5.886145 5.585870 4.615364 0.972463 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.2981,.8015;.1595,-1.0821,-.369;-.8165,-.4109,1.6121;1.487,-.643,1.4475;.4192,1.1613,.3922;1.2053,1.3588,-.211;-.4449,1.5966,.057;-2.3071,-1.8134,-2.4204;-3.1804,-.5791,-.4299;3.4011,-1.6799,-.9897;-1.7814,2.1373,-.4237;-2.4671,1.4394,-.2139;2.5043,1.4845,-1.1035;3.1325,2.1909,-.925;-2.108,2.9725,-.076;2.9904,.6332,-.9833;-3.3345,.1184,.2404;-2.8603,-.2026,1.0194;-2.3124,-1.7984,-1.4592;-1.3897,-1.6755,-1.1817;3.5227,-.9129,-.4214;2.9244,-1.0474,.3334; 1.1673055 0.5485706 0.5004615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.13D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553791675567 -783.591481852778 -0.037690177211 -783.591681237106 -0.000199384328 -783.591941309017 -0.000260071911 -783.591958055954 -0.000016746937 -783.591959165901 -0.000001109947 -783.591959226870 -0.000000060969 -783.591959238469 -0.000000011599 -783.591959238572 -0.000000000103 -783.591959238668 -0.000000000095 -783.591959239 10 7.810550191443e+02 -3.212206338756e+03 9.712765671535e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2470S Wed Oct 12 22:59:26 2022 -24.65487 -24.65409 -24.65069 -19.17779 -19.15495 -19.15057 -19.14802 -19.13869 -19.12829 -6.86747 -1.21040 -1.16874 -1.16543 -1.07753 -1.04750 -1.03790 -1.03196 -1.02776 -1.01132 -0.60636 -0.59966 -0.57046 -0.55979 -0.55858 -0.55542 -0.54060 -0.52886 -0.51328 -0.50550 -0.45619 -0.44430 -0.43240 -0.42611 -0.42025 -0.41385 -0.40738 -0.40466 -0.39470 -0.38271 -0.38024 -0.37062 -0.35705 -0.34793 -0.34481 -0.33628 -0.32260 -0.01715 0.00313 0.01348 0.03170 0.04165 0.06457 0.07696 0.08359 0.09929 0.10449 0.11764 0.12905 0.13296 0.13848 0.14604 0.15177 0.15866 0.16197 0.16932 0.17298 0.17869 0.18169 0.18759 0.19281 0.19786 0.20103 0.20981 0.21842 0.23095 0.23387 0.24316 0.25061 0.25531 0.26278 0.26810 0.27221 0.28281 0.28780 0.29391 0.30475 0.31086 0.31462 0.31704 0.32447 0.32971 0.35472 0.35882 0.36521 0.38494 0.39051 0.40670 0.41821 0.41955 0.42825 0.44149 0.45234 0.46144 0.46759 0.47493 0.48443 0.49531 0.50741 0.51552 0.52585 0.53568 0.53763 0.55369 0.55576 0.57303 0.57618 0.59194 0.60429 0.62838 0.63351 0.65393 0.65934 0.66689 0.68989 0.69675 0.70221 0.71330 0.72504 0.74112 0.74665 0.75808 0.78352 0.78466 0.80261 0.80992 0.81688 0.81900 0.83422 0.84402 0.84984 0.86660 0.88148 0.90077 0.90977 0.91519 0.92431 0.93882 0.94576 0.94973 0.97169 0.97666 0.98996 1.00592 1.01538 1.02243 1.02529 1.03354 1.03746 1.05362 1.06259 1.07684 1.08810 1.09675 1.10220 1.10861 1.11896 1.12567 1.13406 1.14563 1.15502 1.16474 1.16713 1.18365 1.18914 1.19971 1.21127 1.22601 1.24160 1.25297 1.26320 1.27269 1.28932 1.29489 1.30005 1.30385 1.32008 1.33174 1.34018 1.35160 1.36298 1.37295 1.38992 1.40384 1.40721 1.41455 1.43196 1.43505 1.44901 1.45778 1.46403 1.47072 1.48579 1.50377 1.52721 1.53228 1.53631 1.54587 1.56666 1.57708 1.59241 1.59519 1.62602 1.63115 1.63728 1.65136 1.67286 1.68560 1.69687 1.71939 1.72875 1.75946 1.77389 1.78772 1.79687 1.81996 1.82506 1.83716 1.89344 1.90636 1.92642 1.96550 2.00311 2.02654 2.09670 2.11510 2.14204 2.17427 2.18444 2.22213 2.25451 2.26813 2.28071 2.33100 2.33518 2.38893 2.50668 2.58126 2.62020 2.64346 2.66946 2.69744 2.71704 2.72028 2.74667 2.75779 2.77129 2.78413 2.79367 2.81523 2.84531 2.89179 2.90822 2.96952 3.02065 3.10122 3.12272 3.13772 3.14465 3.16694 3.20093 3.21924 3.25338 3.25572 3.29781 3.31587 3.33397 3.34326 3.34768 3.36252 3.36888 3.37573 3.39180 3.41319 3.41690 3.43489 3.44432 3.46509 3.47674 3.49056 3.49207 3.50202 3.51198 3.57099 3.61890 3.62732 3.66733 3.69705 3.73615 3.74960 3.79878 3.80415 3.84750 3.93610 3.99696 4.00472 4.00956 4.01809 4.08352 4.12549 4.15316 4.16657 4.18200 4.20249 4.23104 4.24884 4.27932 4.28791 4.30359 4.31086 4.32801 4.40209 4.59923 4.60793 4.61921 4.62386 4.62921 4.66522 4.66727 4.69050 4.70695 4.71232 4.73677 4.74301 4.74662 4.76839 4.78539 4.80680 4.81029 4.82480 4.84540 4.86109 4.91657 4.92760 4.94121 4.94683 4.97194 5.00355 5.03511 5.05149 5.06731 5.08054 5.08969 5.09592 5.10133 5.11374 5.13179 5.13932 5.14886 5.15076 5.17526 5.18445 5.21897 5.23821 5.26323 5.26992 5.27766 5.28297 5.28718 5.32241 5.34985 5.37605 5.37679 5.39249 5.41014 5.42840 5.44024 5.44971 5.46649 5.48975 5.50539 5.52380 5.54603 5.55669 5.56459 5.58800 5.59135 5.59884 5.61792 5.65408 5.67717 5.70382 5.72352 5.75026 5.76165 5.76759 5.76768 5.78715 5.81386 5.87208 5.92703 6.08735 6.43580 6.44428 6.49968 6.52344 6.55532 6.58594 6.63915 6.64325 6.64555 6.66461 6.67951 6.70938 6.73525 6.76197 6.76711 6.79861 6.86807 6.89626 6.91178 6.91373 6.94216 6.94906 6.97737 6.99247 7.01354 7.01645 7.03233 7.04311 7.05092 7.07786 7.10504 7.13501 7.19176 7.23872 7.33052 7.36180 7.43722 7.44641 7.48002 7.63957 8.02850 8.05001 14.34950 14.35554 14.36496 14.37646 14.37941 14.38390 14.39772 14.40683 14.41599 14.41967 14.42414 14.43101 14.44381 14.44827 14.45707 14.46859 14.47857 14.59779 14.64816 14.65028 14.65495 14.65891 14.68146 14.79368 14.93034 15.01564 15.03120 15.06123 15.07056 15.08465 16.01527 19.32651 19.34896 19.35969 19.36864 19.38141 19.39116 19.42204 19.43276 19.44775 19.46625 19.52217 19.56872 19.59202 19.61708 19.63487 49.98293 49.99899 49.99982 50.01435 50.04295 50.08912 66.99044 67.06243 67.07693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.091904 -0.413856 -0.343637 -0.406107 -1.050806 0.567951 0.605364 0.231441 0.372446 0.228294 -0.744774 0.488709 -0.691580 0.239578 0.241198 0.445749 -0.630291 0.272130 -0.618383 0.364179 -0.568216 0.318706 -0.00000 1.6526 2.1904 -2.6125 3.7887 -61.2740 -49.7182 -60.6248 -1.6205 -1.8377 6.1366 -4.0683 7.4875 -3.4192 -1.6205 -1.8377 6.1366 37.8927 31.9448 -17.5723 14.4942 19.5682 -16.0351 -12.8375 -17.8227 -2.6249 -2.7431 -1884.3590 -505.8097 -357.6175 37.4983 -24.2652 -62.6166 9.4282 35.5980 48.9053 -279.8514 -308.8978 -158.4787 20.3955 -29.0405 13.2172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5919592 RMSD=2.089e-09 Dipole=-0.5899718,-1.3069694,0.4070066 Quadrupole=-3.8277965,0.3059781,3.5218184,-2.3026334,-2.6545833,4.6378893 PG=C01 [X(B1F3H12O6)] 0 0.8004231316 0.306928475 0.0334809436 0 -0.2898572571 0.7153036275 0.8387228964 0 0.9739796533 1.1605796202 -1.0407088102 0 1.9402347263 0.1847703953 0.8304354308 0 0.4957590417 -1.073879375 -0.5255047709 0 0.345309933 -1.782242844 0.1790404825 0 -0.2156325082 -1.1027803519 -1.261508666 0 -3.2736730763 1.9827496958 0.2752234616 0 -1.9537854383 1.9122140653 -1.8464014611 0 0.7298087846 -0.5359476357 3.7790974915 0 -1.2822934769 -1.0271768323 -2.3414225358 0 -1.4268076883 -0.056499797 -2.5365411203 0 0.1886573989 -2.7583479508 1.4129266796 0 0.6456739035 -3.6048528851 1.4055412951 0 -1.1374361862 -1.4694755294 -3.1830495495 0 0.530740743 -2.2562073291 2.1916664264 0 -1.4427004095 1.5858699174 -2.6157697457 0 -0.5306876002 1.8280819013 -2.4052686889 0 -2.4339933147 2.2282956741 -0.1232905839 0 -1.7466263169 1.749228163 0.3682055455 0 1.2841398234 -1.0817824289 3.2126456546 0 1.6576934033 -0.4771876674 2.54886271