Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization 6Agua-BF3 CONF97 gas EM64L-G16RevC.01 30-Sep-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:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.27,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212285/Gau-11471.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212285/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF97/ #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 CONF97 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 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3749 1.3876 1.4039 1.5202 1.0302 1.0151 1.49 1.5441 0.9654 0.9576 0.9621 0.986 0.9598 1.7253 0.9946 0.9595 1.6296 0.9834 1.7189 0.9608 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 11 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 14 18 18 12 20 20 18 22 22 112.5162 110.677 107.421 109.6861 107.1193 109.291 117.7362 116.0068 109.378 102.694 112.9658 106.4519 164.1941 113.2736 111.7077 106.1925 123.199 106.9957 110.3421 99.7231 103.7162 107.3735 102.4009 102.6858 107.1363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 5 5 13 17 6 7 14 18 6 7 14 18 13 11 17 21 13 11 17 21 10 8 1 5 10 8 1 5 -1 -1 -1 -1 -2 -2 -2 -2 183.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7155 174.3165 172.9301 182.7558 176.2959 184.4101 179.9748 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 7 15 11 11 20 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 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 19 19 8 20 8 9 18 9 18 10 22 10 22 -60.2355 167.4158 178.6594 46.3106 59.8916 -72.4572 7.3266 -106.7107 -126.8328 119.1299 25.5112 -94.3487 159.5067 39.6468 -8.3793 110.5381 -30.1528 77.6461 -107.799 -155.5903 -29.5698 -35.0897 90.9307 -142.8418 110.4951 81.1504 -25.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 668.6117060844 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= 2.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 55 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00120 0.00157 0.00259 0.00365 0.00492 0.00866 0.01241 0.01301 0.01722 0.02035 0.02126 0.02350 0.02881 0.03008 0.03591 0.04080 0.04277 0.04457 0.04951 0.05422 0.06469 0.06931 0.07394 0.07442 0.08098 0.09234 0.10597 0.11540 0.12124 0.12211 0.12692 0.13010 0.14125 0.14758 0.15981 0.18700 0.20704 0.24134 0.25046 0.26573 0.33509 0.37806 0.41242 0.42538 0.43869 0.48043 0.48700 0.49613 0.50809 0.51627 0.54520 0.55267 0.55598 0.55646 0.56256 0.57332 0.58631 1.86927 3.32103 -4.41921118e-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 2.63152 2.64242 2.64860 2.87461 1.92814 1.90839 2.90521 2.98898 1.83753 1.81641 1.83441 1.86657 1.81826 3.26791 1.87710 1.81828 3.15051 1.86620 3.26311 1.81860 1.82356 1.96373 1.93135 1.87216 1.92681 1.86041 1.90650 2.01584 1.99005 1.91996 1.83574 2.06986 1.86450 2.84949 2.01674 2.02718 1.85258 2.15093 1.86883 1.90855 1.74321 1.84597 2.08595 1.83685 1.79198 1.91390 3.17282 3.06876 3.07090 2.95149 3.14160 3.07505 3.24027 3.16672 -1.12652 2.90747 3.04949 0.80030 0.96757 -1.28162 -0.01933 -2.09696 -2.28129 1.92426 0.36305 -1.82986 2.64743 0.45452 -0.21090 2.00359 -0.12870 1.87060 -1.99931 1.97222 -0.25187 -2.08474 1.97435 -1.54844 2.85172 0.79069 -1.09234 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00005 0.00003 -0.00000 -0.00010 -0.00002 -0.00001 0.00005 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00025 0.00001 0.00000 -0.00010 0.00000 0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00006 0.00003 0.00012 -0.00002 0.00006 0.00022 -0.00009 0.00004 0.00033 0.00007 -0.00024 -0.00019 -0.00003 -0.00006 -0.00000 0.00000 0.00017 0.00006 -0.00003 -0.00009 0.00003 0.00010 0.00000 0.00001 -0.00024 0.00041 0.00027 0.00042 0.00027 0.00043 0.00028 -0.00043 -0.00049 -0.00056 -0.00062 -0.00007 -0.00023 0.00001 -0.00015 0.00079 0.00094 -0.00067 -0.00086 0.00019 -0.00031 -0.00042 -0.00026 -0.00037 -0.00067 -0.00074 -0.00045 -0.00052 -0.00002 -0.00001 -0.00003 0.00008 -0.00001 -0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00012 0.00000 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00003 -0.00002 0.00010 0.00001 0.00001 0.00009 0.00005 -0.00003 0.00027 -0.00014 -0.00005 -0.00012 -0.00005 -0.00014 0.00007 0.00013 0.00006 0.00005 -0.00019 -0.00012 0.00019 0.00001 -0.00002 0.00028 0.00002 0.00022 0.00015 0.00020 0.00013 0.00018 0.00010 0.00022 0.00021 0.00019 0.00017 -0.00021 -0.00030 -0.00016 -0.00025 -0.00010 0.00001 -0.00022 -0.00043 0.00021 0.00049 0.00046 0.00048 0.00044 0.00016 -0.00006 0.00045 0.00023 0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00009 0.00009 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00037 0.00001 0.00000 -0.00006 -0.00001 0.00010 0.00001 -0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00007 0.00002 0.00009 0.00001 0.00021 -0.00001 0.00007 0.00031 -0.00004 0.00001 0.00060 -0.00006 -0.00029 -0.00030 -0.00008 -0.00020 0.00007 0.00013 0.00023 0.00011 -0.00023 -0.00021 0.00022 0.00011 -0.00001 0.00029 -0.00023 0.00063 0.00041 0.00062 0.00041 0.00061 0.00039 -0.00021 -0.00029 -0.00038 -0.00045 -0.00028 -0.00053 -0.00015 -0.00040 0.00069 0.00095 -0.00088 -0.00129 0.00041 0.00018 0.00004 0.00022 0.00008 -0.00051 -0.00080 0.00001 -0.00028 2.63155 2.64244 2.64856 2.87459 1.92811 1.90837 2.90530 2.98907 1.83754 1.81641 1.83442 1.86655 1.81827 3.26827 1.87711 1.81829 3.15044 1.86619 3.26321 1.81861 1.82355 1.96375 1.93132 1.87214 1.92681 1.86040 1.90654 2.01591 1.99007 1.92005 1.83574 2.07007 1.86448 2.84956 2.01704 2.02714 1.85258 2.15153 1.86876 1.90826 1.74290 1.84588 2.08575 1.83692 1.79211 1.91412 3.17293 3.06853 3.07069 2.95171 3.14172 3.07503 3.24056 3.16650 -1.12589 2.90789 3.05011 0.80071 0.96817 -1.28123 -0.01954 -2.09725 -2.28166 1.92381 0.36276 -1.83039 2.64728 0.45412 -0.21021 2.00453 -0.12959 1.86931 -1.99890 1.97241 -0.25184 -2.08452 1.97443 -1.54895 2.85092 0.79069 -1.09262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001694 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.185479e-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 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5212 1.0203 1.0099 1.5374 1.5817 0.9724 0.9612 0.9707 0.9877 0.9622 1.7293 0.9933 0.9622 1.6672 0.9876 1.7268 0.9624 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 11 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 14 18 18 12 20 20 18 22 22 112.5136 110.6582 107.2667 110.398 106.5938 109.2345 115.4992 114.0213 110.0057 105.1799 118.5942 106.8278 163.2637 115.5506 116.1486 106.1448 123.2393 107.0759 109.3519 99.8783 105.766 119.5159 105.2439 102.673 109.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 5 5 13 6 7 14 18 6 7 14 13 11 17 21 13 11 17 10 8 1 5 10 8 1 -1 -1 -1 -1 -2 -2 -2 181.7891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8268 175.9497 169.1077 180.0006 176.1874 185.6535 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 7 15 11 11 20 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 9 18 9 18 10 22 10 -64.5451 166.5859 174.7229 45.8539 55.4375 -73.4316 -1.1075 -120.1472 -130.7082 110.2521 20.801 -104.8435 151.6865 26.0421 -12.0837 114.797 -7.3741 107.1778 -114.5519 113.0001 -14.4314 -119.4467 113.1219 -88.7193 163.3913 45.3031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0208538626 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:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.2701,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; 0.000000 1.374857 0.000000 1.387575 2.297106 0.000000 1.403895 2.285657 2.282262 0.000000 1.520186 2.335096 2.340549 2.385793 0.000000 2.197715 2.679323 3.287320 2.728288 1.030186 0.000000 2.166708 3.246346 2.560095 2.785640 1.015090 1.669022 0.000000 2.886670 4.143108 2.082517 2.878773 3.405068 4.269232 3.005998 0.000000 5.301141 4.839228 6.685628 5.067434 5.117770 4.253193 5.851615 7.776495 0.000000 3.279330 2.375079 4.356017 3.146217 4.171596 4.024768 5.077926 5.801144 3.669363 0.000000 3.462736 4.692313 3.447986 3.773706 2.556968 3.059629 1.544065 2.929970 7.076646 6.472854 0.000000 3.390983 4.730128 3.162255 3.492358 2.912353 3.544320 2.006366 2.114552 7.418034 6.449592 0.986029 0.000000 3.521607 3.729378 4.731567 3.714986 2.518336 1.489967 2.974687 5.592245 3.254700 4.351779 4.078036 4.651190 0.000000 3.736569 3.636723 5.061889 3.830765 3.072199 2.092927 3.719313 6.097285 2.298122 3.744476 4.939319 5.419516 0.994609 0.000000 4.017948 5.174700 3.773273 4.539426 3.082643 3.664167 2.112299 3.305662 7.814492 7.143673 0.959789 1.558684 4.716101 5.605579 0.000000 3.957684 4.374494 5.133349 3.859729 2.988279 2.048959 3.206666 5.658195 3.447339 4.833716 4.021655 4.552505 0.959512 1.562747 4.751526 0.000000 4.431847 3.929029 5.808204 4.350241 4.255221 3.433074 5.050240 7.012039 0.957565 3.037654 6.359862 6.706670 2.619503 1.629598 7.062416 3.014521 0.000000 4.005658 3.433754 5.362329 3.786330 4.166908 3.515553 5.006409 6.580116 1.560263 2.142593 6.347219 6.557737 3.066218 2.176402 7.085621 3.435837 0.983365 0.000000 3.482207 4.816805 2.929684 3.233433 3.747229 4.488826 3.162551 0.965447 7.955834 6.328765 2.687489 1.725289 5.677449 6.253801 3.144175 5.585762 7.256342 6.878999 0.000000 3.416074 4.716266 3.168855 2.785406 3.814619 4.410509 3.363944 1.514966 7.458489 5.896933 3.094301 2.211270 5.461067 5.945630 3.751742 5.282233 6.827602 6.397547 0.960802 0.000000 3.583888 2.979192 4.760074 3.109389 4.352308 4.066837 5.180066 5.935229 3.168449 0.962109 6.484736 6.447544 4.174229 3.514897 7.243469 4.488614 2.697541 1.718936 6.332891 5.783523 0.000000 2.997356 2.748419 4.140466 2.256960 3.847298 3.670026 4.567376 5.093641 3.616853 1.503421 5.765129 5.642058 3.964156 3.498634 6.560236 4.167855 3.092672 2.204084 5.438983 4.848714 0.963137 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:.4114,-.738,.5533;-.6659,-1.2092,1.2658;1.6119,-1.2884,.979;.2414,-.9785,-.8194;.4959,.7607,.7939;-.3101,1.3375,.5132;1.3541,1.212,.4935;3.0969,-1.0438,-.4604;-4.3551,1.1546,-.7884;-2.6057,-1.9436,.1088;2.653,1.8262,-.0719;3.0587,1.0683,-.5549;-1.4023,2.2381,.0484;-2.2858,1.7852,-.0129;3.2771,2.0777,.6125;-1.2224,2.5929,-.8247;-3.6369,.8958,-.2104;-3.405,-.0323,-.438;3.4173,-.4961,-1.188;2.7915,-.6693,-1.8962;-2.8033,-1.6077,-.7709;-1.9279,-1.5012,-1.1582; 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0.000000 1.392539 0.000000 1.398306 2.320689 0.000000 1.401578 2.297980 2.299095 0.000000 1.521176 2.347477 2.341826 2.383934 0.000000 2.165962 2.682996 3.266522 2.661470 1.020327 0.000000 2.141152 3.241503 2.522135 2.763541 1.009877 1.663115 0.000000 2.777980 4.011262 1.864701 2.882652 3.357189 4.212103 2.977434 0.000000 5.183936 4.551006 6.558774 5.083976 5.066843 4.257882 5.890848 7.784227 0.000000 2.750610 1.899532 3.856774 2.659618 3.681671 3.577020 4.563834 5.204331 3.518760 0.000000 3.443389 4.703070 3.380525 3.749392 2.588674 3.097120 1.581699 2.921514 7.263042 5.970744 0.000000 3.396938 4.751569 3.068588 3.544668 2.976415 3.620934 2.072583 2.124373 7.680480 5.983249 0.987746 0.000000 3.511434 3.726500 4.745078 3.645694 2.557400 1.537372 3.041571 5.608151 3.310804 3.990684 4.206185 4.827394 0.000000 3.727684 3.656861 5.076109 3.725368 3.126496 2.160437 3.777976 6.069438 2.336701 3.474662 5.037901 5.559668 0.993317 0.000000 4.126685 5.308078 3.883068 4.614522 3.186896 3.734273 2.210052 3.433591 7.961737 6.728998 0.962184 1.565794 4.829482 5.716306 0.000000 4.070635 4.488965 5.251579 3.956267 3.099540 2.143162 3.333052 5.830289 3.762818 4.633065 4.193331 4.825042 0.962194 1.563338 4.847954 0.000000 4.485952 4.051729 5.881074 4.252852 4.378126 3.560289 5.148127 6.976191 0.961205 3.063531 6.463666 6.842344 2.656205 1.667177 7.210993 3.044125 0.000000 4.028445 3.495013 5.391157 3.707148 4.254953 3.610206 5.076677 6.522786 1.567369 2.192137 6.431283 6.680036 3.101217 2.201338 7.221487 3.558348 0.987553 0.000000 3.516042 4.834504 2.769490 3.434388 3.829101 4.600554 3.231517 0.972377 8.298617 5.944160 2.690287 1.729303 5.904063 6.446579 3.165596 5.980245 7.444325 7.061258 0.000000 3.827470 5.125583 3.273358 3.382745 4.296339 4.948596 3.777506 1.542784 8.334844 5.952596 3.292605 2.357210 6.124803 6.582134 3.895845 6.117643 7.444057 7.014845 0.962364 0.000000 3.427878 2.803357 4.589617 2.973867 4.261276 3.997429 5.082756 5.726752 3.191659 0.970728 6.411678 6.419422 4.123704 3.466078 7.234406 4.626488 2.702777 1.726762 6.380195 6.262585 0.000000 3.210023 2.973628 4.304486 2.395101 4.130466 3.939036 4.814930 5.166650 3.806730 1.511465 5.988269 5.896778 4.179873 3.656352 6.864215 4.536898 3.134976 2.243661 5.745905 5.522148 0.964985 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:.3969,-.6884,.5059;-.6505,-1.2132,1.2586;1.6361,-1.2291,.8627;.1609,-.8696,-.8637;.4691,.8005,.8092;-.3421,1.3476,.5199;1.3175,1.2447,.4887;2.9998,-1.0471,-.396;-4.5428,.821,.0654;-2.1265,-1.7342,.1822;2.6456,1.8406,-.13;3.11,1.0697,-.5371;-1.5384,2.2118,.0891;-2.3903,1.7222,-.0564;3.2767,2.267,.4581;-1.4073,2.7585,-.6917;-3.7265,.8027,-.4418;-3.4589,-.1442,-.5262;3.5766,-.5335,-.9868;3.3886,-.8502,-1.8759;-2.6871,-1.6867,-.6088;-2.0417,-1.6888,-1.3262; 1.2284368 0.5304454 0.4368803 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= 2.46D-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 -5.88129620e-02 1.07041954e+00 -1.10827241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.003284649 0.000537596 -0.002568895 -0.004761882 -0.003194982 0.006745527 0.003225753 0.006007840 -0.005045691 0.006112450 -0.005901086 0.001823708 -0.000805421 -0.001474129 -0.002402153 0.000870141 0.004186684 0.000595489 -0.001229092 -0.000114727 0.003425410 -0.003562237 0.002122720 0.003848004 -0.000152426 -0.003568373 0.001626100 -0.002564169 0.004101390 0.000383238 -0.000262644 -0.001657212 -0.000068150 0.001909480 0.001616080 -0.000395578 -0.002021602 0.000195038 -0.000308300 0.000149501 -0.000808240 -0.000173755 -0.000826837 0.001301646 -0.003164690 0.001962716 -0.002079709 -0.001430600 -0.001800374 0.000540371 -0.001832559 0.001683762 0.000733554 0.002570460 -0.000186122 -0.000576211 -0.003427156 0.002694313 -0.001717487 0.002725113 -0.000903715 -0.003069084 0.000323097 0.003753055 0.002818321 -0.003248617 0.006745527 0.002700413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549127483083 -783.549128237792 -0.000000754709 -783.549128237570 0.000000000221 -783.549128247148 -0.000000009577 -783.549128247333 -0.000000000186 -783.549128247346 -0.000000000013 -783.549128247 6 7.811815637178e+02 -3.194894765996e+03 9.624578490103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT23026.700S Fri Sep 30 02:24:26 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 0.866325 -0.352186 -0.368174 -0.412095 -0.871019 0.572066 0.517777 0.282782 0.282594 0.267390 -0.694421 0.417350 -0.708035 0.463622 0.285257 0.265110 -0.710776 0.415648 -0.533124 0.260445 -0.524657 0.278121 -0.00000 -24.65672 -24.65407 -24.64968 -19.18005 -19.15704 -19.15177 -19.14973 -19.13800 -19.13743 -6.87607 -1.21330 -1.17220 -1.16488 -1.08077 -1.05042 -1.04183 -1.03506 -1.03101 -1.01779 -0.60538 -0.60283 -0.57379 -0.56434 -0.56100 -0.55126 -0.54515 -0.53829 -0.51116 -0.50786 -0.46018 -0.44497 -0.44042 -0.43443 -0.41743 -0.41181 -0.40464 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35659 -0.34692 -0.34522 -0.33853 -0.32984 -0.01829 0.00149 0.01665 0.03359 0.04730 0.04833 0.07783 0.08950 0.09995 0.11041 0.11592 0.12661 0.13009 0.14131 0.14820 0.14987 0.15887 0.16284 0.16814 0.17677 0.17884 0.18248 0.19137 0.19404 0.20178 0.20664 0.21688 0.22074 0.23634 0.24819 0.25322 0.25804 0.26071 0.26368 0.27375 0.28152 0.28418 0.29232 0.29895 0.30795 0.31143 0.31504 0.33140 0.34039 0.35245 0.36213 0.36670 0.37386 0.39375 0.40056 0.40945 0.43609 0.46498 0.46751 0.48263 0.48646 0.49177 0.49441 0.50896 0.52388 0.53609 0.53720 0.56206 0.56934 0.57611 0.58440 0.60328 0.60735 0.63633 0.64982 0.66560 0.75993 0.90811 0.91763 0.93607 0.93831 0.94531 0.95359 0.96712 0.98224 0.98844 0.99205 1.01419 1.02308 1.03513 1.05131 1.05793 1.06484 1.06941 1.08037 1.09364 1.15621 1.21772 1.23641 1.25264 1.26218 1.26706 1.27691 1.29375 1.30227 1.31306 1.32077 1.33573 1.34848 1.36437 1.37129 1.37638 1.38784 1.39117 1.41171 1.41489 1.42699 1.44393 1.45657 1.46160 1.49001 1.49944 1.51163 1.52392 1.55285 1.57144 1.57513 1.60966 1.61259 1.62793 1.65319 1.69792 1.72067 1.72972 1.74735 1.78367 1.82322 1.86484 1.93623 1.95324 1.99227 1.99754 2.00892 2.01571 2.02773 2.04233 2.10932 2.18941 2.20549 2.24938 2.26916 2.29389 2.30388 2.30967 2.34922 2.36198 2.40069 2.47382 2.50395 2.51800 2.53405 2.59336 2.64555 2.67912 2.68332 2.71897 2.73610 2.78586 2.83734 3.07226 3.09089 3.09847 3.10112 3.10589 3.12408 3.14762 3.16789 3.18262 3.20042 3.22957 3.25337 3.27422 3.28573 3.29378 3.29681 3.33936 3.43488 3.63123 3.65295 3.67104 3.68928 3.73181 3.74365 3.77241 3.79517 3.80525 3.81178 3.82214 3.83625 3.85451 3.86820 3.87288 3.88734 3.89098 3.90122 3.90809 3.95979 3.97082 4.08038 4.24447 4.26561 4.37750 4.63570 4.65161 4.95432 4.96173 4.96333 4.97635 5.00635 5.05398 5.31723 5.34954 5.35635 5.37970 5.41225 5.51711 5.59305 5.60261 5.62819 5.64450 5.65591 5.75969 6.30314 6.32972 6.35749 6.40495 6.43075 6.46565 6.49025 6.57403 6.65720 14.53667 49.84334 49.85928 49.87272 49.89075 49.90887 49.93541 66.82045 66.82974 66.84965 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 0.845532 -0.372248 -0.363531 -0.365256 -0.834349 0.562382 0.519031 0.297526 0.283005 0.297562 -0.686589 0.413294 -0.695215 0.439319 0.285874 0.266917 -0.713309 0.431166 -0.578923 0.268357 -0.568213 0.267666 0.00000 2.29234539e-01 1.08925742e+00 -6.80834944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5827 2.7686 -1.7305 3.3165 -52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367 4.8092 -1.8415 -2.9677 0.5549 -3.4732 3.3367 -30.9172 12.6071 -16.0540 17.8359 31.2096 19.1266 12.8887 -4.2550 -7.6348 16.6165 -1732.1349 -681.6775 -231.0690 7.8707 -80.3471 -12.1773 -15.8324 -28.5020 15.0928 -423.8936 -335.6849 -151.8673 45.4537 20.9672 -3.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491282 7.216E-9 8.745E-6 1.2414264,-2.0914869,0.8500605,3.7382081,-0.729446,-2.2204244 C01 [X(B1F3H12O6)] 0.4576309 -0.7367318 -0.9748675 0.000000183 0.000024724 0.000012957 0.000006805 -0.000004597 -0.000004141 -0.000000482 -0.000006885 0.000001829 0.000001406 -0.000001370 0.000000802 -0.000004359 -0.000013669 -0.000024440 -0.000005263 -0.000005773 0.000005040 0.000002006 0.000005840 -0.000001271 -0.000003800 -0.000003533 0.000000899 0.000009409 0.000000290 0.000009488 -0.000015375 0.000010113 0.000005480 0.000007643 -0.000009708 -0.000012728 -0.000018591 0.000005423 0.000018644 0.000007334 0.000010462 0.000009962 0.000003306 -0.000003451 -0.000000526 -0.000001061 0.000003038 -0.000001641 0.000000646 -0.000001327 -0.000003494 -0.000006342 -0.000006790 -0.000013486 -0.000007467 0.000002264 0.000002813 0.000008022 0.000009154 -0.000004913 -0.000000927 -0.000000374 0.000004142 0.000010793 -0.000014978 -0.000015968 0.000006116 0.000001146 0.000010553 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:-.1317,.838,.3192;-1.0785,.7073,1.3319;.1186,2.1736,-.0106;1.0604,.1899,.6702;-.7098,.1839,-.9265;-.866,-.8223,-.862;-.2085,.402,-1.7757;1.7145,2.5063,-.916;-1.8737,-3.7067,2.1035;-.5293,-.5073,2.6852;.704,.7493,-3.0201;1.4127,1.3384,-2.6647;-1.1056,-2.3401,-.8126;-1.1768,-2.7332,.0968;.3084,1.2089,-3.7671;-.473,-2.885,-1.2909;-1.1128,-3.3316,1.6516;-.7285,-2.6467,2.2503;2.3455,2.3775,-1.6445;3.1508,2.0435,-1.237;-.0297,-1.2687,3.0214;.8552,-1.1135,2.6691; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization 6Agua-BF3 CONF97 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:-.1317,.838,.3192;-1.0785,.7073,1.3319;.1186,2.1736,-.0106;1.0604,.1899,.6702;-.7098,.1839,-.9265;-.866,-.8223,-.862;-.2085,.402,-1.7757;1.7145,2.5063,-.916;-1.8737,-3.7067,2.1035;-.5293,-.5073,2.6852;.704,.7493,-3.0201;1.4127,1.3384,-2.6647;-1.1056,-2.3401,-.8126;-1.1768,-2.7332,.0968;.3084,1.2089,-3.7671;-.473,-2.885,-1.2909;-1.1128,-3.3316,1.6516;-.7285,-2.6467,2.2503;2.3455,2.3775,-1.6445;3.1508,2.0435,-1.237;-.0297,-1.2687,3.0214;.8552,-1.1135,2.6691; Optimization 6Agua-BF3 CONF97 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/CONF97/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 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5212 1.0203 1.0099 1.5374 1.5817 0.9724 0.9612 0.9707 0.9877 0.9622 1.7293 0.9933 0.9622 1.6672 0.9876 1.7268 0.9624 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 12 11 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 14 18 18 12 20 20 18 22 22 112.5136 110.6582 107.2667 110.398 106.5938 109.2345 115.4992 114.0213 110.0057 105.1799 118.5942 106.8278 163.2637 115.5506 116.1486 106.1448 123.2393 107.0759 109.3519 99.8783 105.766 119.5159 105.2439 102.673 109.6582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 5 5 13 17 6 7 14 18 6 7 14 18 13 11 17 21 13 11 17 21 10 8 1 5 10 8 1 5 -1 -1 -1 -1 -2 -2 -2 -2 181.7891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8268 175.9497 169.1077 180.0006 176.1874 185.6535 181.4398 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 7 15 11 11 20 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 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 19 19 8 20 8 9 18 9 18 10 22 10 22 -64.5451 166.5859 174.7229 45.8539 55.4375 -73.4316 -1.1075 -120.1472 -130.7082 110.2521 20.801 -104.8435 151.6865 26.0421 -12.0837 114.797 -7.3741 107.1778 -114.5519 113.0001 -14.4314 -119.4467 113.1219 -88.7193 163.3913 45.3031 -62.5862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00041 0.00073 0.00128 0.00189 0.00324 0.00560 0.00580 0.00787 0.00991 0.01129 0.01418 0.01543 0.01656 0.01832 0.01947 0.02145 0.02317 0.02622 0.02701 0.02795 0.02917 0.03040 0.03331 0.03434 0.03687 0.04351 0.05178 0.05873 0.06396 0.07026 0.07656 0.08372 0.08488 0.09674 0.10494 0.11530 0.12979 0.14081 0.17366 0.20210 0.24889 0.29004 0.29960 0.34705 0.37136 0.38529 0.40454 0.43571 0.45320 0.45644 0.49285 0.50240 0.53063 0.53951 0.53966 0.53976 0.54308 1.00443 2.12953 Angle between quadratic step and forces= 78.78 degrees. 1 2 3 0.00135856 0.00000156 0.00000000 0.00000106 0.00000013 0.00000013 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 2.63152 2.64242 2.64860 2.87461 1.92814 1.90839 2.90521 2.98898 1.83753 1.81641 1.83441 1.86657 1.81826 3.26791 1.87710 1.81828 3.15051 1.86620 3.26311 1.81860 1.82356 1.96373 1.93135 1.87216 1.92681 1.86041 1.90650 2.01584 1.99005 1.91996 1.83574 2.06986 1.86450 2.84949 2.01674 2.02718 1.85258 2.15093 1.86883 1.90855 1.74321 1.84597 2.08595 1.83685 1.79198 1.91390 3.17282 3.06876 3.07090 2.95149 3.14160 3.07505 3.24027 3.16672 -1.12652 2.90747 3.04949 0.80030 0.96757 -1.28162 -0.01933 -2.09696 -2.28129 1.92426 0.36305 -1.82986 2.64743 0.45452 -0.21090 2.00359 -0.12870 1.87060 -1.99931 1.97222 -0.25187 -2.08474 1.97435 -1.54844 2.85172 0.79069 -1.09234 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00003 0.00013 -0.00000 -0.00001 -0.00011 0.00011 -0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00000 -0.00004 -0.00000 -0.00019 0.00002 -0.00002 0.00009 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 -0.00003 -0.00010 0.00014 -0.00056 0.00006 -0.00003 0.00094 0.00074 0.00021 0.00006 0.00105 -0.00005 -0.00056 -0.00029 -0.00019 -0.00124 0.00029 0.00018 0.00100 0.00017 -0.00046 -0.00019 0.00005 0.00005 -0.00001 0.00027 -0.00017 0.00124 0.00116 0.00115 0.00107 0.00120 0.00112 -0.00031 0.00025 -0.00025 0.00031 -0.00089 -0.00188 -0.00092 -0.00192 0.00169 0.00142 -0.00250 -0.00350 0.00100 0.00088 0.00058 0.00161 0.00131 -0.00138 -0.00206 -0.00046 -0.00113 -0.00003 -0.00007 0.00003 0.00013 -0.00000 -0.00001 -0.00011 0.00011 -0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00000 -0.00004 -0.00000 -0.00019 0.00002 -0.00002 0.00009 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 -0.00003 -0.00010 0.00014 -0.00056 0.00006 -0.00003 0.00094 0.00074 0.00021 0.00006 0.00105 -0.00005 -0.00056 -0.00029 -0.00019 -0.00124 0.00029 0.00017 0.00100 0.00017 -0.00046 -0.00019 0.00005 0.00005 -0.00001 0.00027 -0.00017 0.00124 0.00116 0.00115 0.00107 0.00120 0.00112 -0.00031 0.00025 -0.00025 0.00031 -0.00089 -0.00188 -0.00092 -0.00192 0.00169 0.00142 -0.00250 -0.00350 0.00100 0.00088 0.00058 0.00161 0.00131 -0.00138 -0.00206 -0.00046 -0.00113 2.63149 2.64235 2.64863 2.87473 1.92814 1.90839 2.90511 2.98908 1.83752 1.81641 1.83444 1.86660 1.81827 3.26787 1.87708 1.81828 3.15047 1.86620 3.26291 1.81863 1.82354 1.96382 1.93134 1.87211 1.92676 1.86043 1.90649 2.01581 1.98995 1.92010 1.83517 2.06992 1.86447 2.85043 2.01748 2.02739 1.85263 2.15198 1.86878 1.90799 1.74292 1.84577 2.08470 1.83714 1.79216 1.91489 3.17299 3.06829 3.07071 2.95154 3.14165 3.07504 3.24053 3.16655 -1.12528 2.90863 3.05064 0.80137 0.96876 -1.28051 -0.01964 -2.09672 -2.28154 1.92457 0.36216 -1.83174 2.64650 0.45260 -0.20921 2.00500 -0.13120 1.86710 -1.99831 1.97310 -0.25130 -2.08313 1.97566 -1.54983 2.84966 0.79023 -1.09347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004349 0.001358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.132291e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7268724566 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) -0.0206474362 0.000000 1.392539 0.000000 1.398306 2.320689 0.000000 1.401578 2.297980 2.299095 0.000000 1.521176 2.347477 2.341826 2.383934 0.000000 2.165962 2.682996 3.266522 2.661470 1.020327 0.000000 2.141152 3.241503 2.522135 2.763541 1.009877 1.663115 0.000000 2.777980 4.011262 1.864701 2.882652 3.357189 4.212103 2.977434 0.000000 5.183936 4.551006 6.558774 5.083976 5.066843 4.257882 5.890848 7.784227 0.000000 2.750610 1.899532 3.856774 2.659618 3.681671 3.577020 4.563834 5.204331 3.518760 0.000000 3.443389 4.703070 3.380525 3.749392 2.588674 3.097120 1.581699 2.921514 7.263042 5.970744 0.000000 3.396938 4.751569 3.068588 3.544668 2.976415 3.620934 2.072583 2.124373 7.680480 5.983249 0.987746 0.000000 3.511434 3.726500 4.745078 3.645694 2.557400 1.537372 3.041571 5.608151 3.310804 3.990684 4.206185 4.827394 0.000000 3.727684 3.656861 5.076109 3.725368 3.126496 2.160437 3.777976 6.069438 2.336701 3.474662 5.037901 5.559668 0.993317 0.000000 4.126685 5.308078 3.883068 4.614522 3.186896 3.734273 2.210052 3.433591 7.961737 6.728998 0.962184 1.565794 4.829482 5.716306 0.000000 4.070635 4.488965 5.251579 3.956267 3.099540 2.143162 3.333052 5.830289 3.762818 4.633065 4.193331 4.825042 0.962194 1.563338 4.847954 0.000000 4.485952 4.051729 5.881074 4.252852 4.378126 3.560289 5.148127 6.976191 0.961205 3.063531 6.463666 6.842344 2.656205 1.667177 7.210993 3.044125 0.000000 4.028445 3.495013 5.391157 3.707148 4.254953 3.610206 5.076677 6.522786 1.567369 2.192137 6.431283 6.680036 3.101217 2.201338 7.221487 3.558348 0.987553 0.000000 3.516042 4.834504 2.769490 3.434388 3.829101 4.600554 3.231517 0.972377 8.298617 5.944160 2.690287 1.729303 5.904063 6.446579 3.165596 5.980245 7.444325 7.061258 0.000000 3.827470 5.125583 3.273358 3.382745 4.296339 4.948596 3.777506 1.542784 8.334844 5.952596 3.292605 2.357210 6.124803 6.582134 3.895845 6.117643 7.444057 7.014845 0.962364 0.000000 3.427878 2.803357 4.589617 2.973867 4.261276 3.997429 5.082756 5.726752 3.191659 0.970728 6.411678 6.419422 4.123704 3.466078 7.234406 4.626488 2.702777 1.726762 6.380195 6.262585 0.000000 3.210023 2.973628 4.304486 2.395101 4.130466 3.939036 4.814930 5.166650 3.806730 1.511465 5.988269 5.896778 4.179873 3.656352 6.864215 4.536898 3.134976 2.243661 5.745905 5.522148 0.964985 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:.3969,-.6884,.5059;-.6505,-1.2132,1.2586;1.6361,-1.2291,.8627;.1609,-.8696,-.8637;.4691,.8005,.8092;-.3421,1.3476,.5199;1.3175,1.2447,.4887;2.9998,-1.0471,-.396;-4.5428,.821,.0654;-2.1265,-1.7342,.1822;2.6456,1.8406,-.13;3.11,1.0697,-.5371;-1.5384,2.2118,.0891;-2.3903,1.7222,-.0564;3.2767,2.267,.4581;-1.4073,2.7585,-.6917;-3.7265,.8027,-.4418;-3.4589,-.1442,-.5262;3.5766,-.5335,-.9868;3.3886,-.8502,-1.8759;-2.6871,-1.6867,-.6088;-2.0417,-1.6888,-1.3262; 1.2284368 0.5304454 0.4368803 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= 2.46D-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 -783.549128247334 -783.549128247 1 7.811815688870e+02 -3.194894780987e+03 9.624578588323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 1415577600 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= 3.16D+01 8.48D-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= 2.50D+00 1.80D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-04 1.26D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.79D-07 4.74D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D-13 4.38D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.88D-16 1.50D-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 66.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.867 0.015 66.209 -0.808 1.087 57.245 81.468 0.391 75.527 -1.295 0.378 74.156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3224.400S Fri Sep 30 02:31:37 2022 -24.65672 -24.65407 -24.64968 -19.18005 -19.15704 -19.15177 -19.14973 -19.13800 -19.13743 -6.87607 -1.21330 -1.17220 -1.16488 -1.08077 -1.05042 -1.04183 -1.03506 -1.03101 -1.01779 -0.60538 -0.60283 -0.57379 -0.56434 -0.56100 -0.55126 -0.54515 -0.53829 -0.51116 -0.50786 -0.46018 -0.44497 -0.44042 -0.43443 -0.41743 -0.41181 -0.40464 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35659 -0.34692 -0.34522 -0.33853 -0.32984 -0.01829 0.00149 0.01665 0.03359 0.04729 0.04833 0.07783 0.08950 0.09995 0.11041 0.11592 0.12661 0.13009 0.14131 0.14820 0.14987 0.15887 0.16284 0.16814 0.17677 0.17884 0.18248 0.19137 0.19404 0.20178 0.20664 0.21688 0.22074 0.23634 0.24819 0.25322 0.25804 0.26071 0.26368 0.27375 0.28152 0.28418 0.29232 0.29895 0.30795 0.31143 0.31504 0.33140 0.34039 0.35245 0.36213 0.36670 0.37386 0.39375 0.40056 0.40945 0.43609 0.46498 0.46751 0.48263 0.48646 0.49177 0.49441 0.50896 0.52388 0.53609 0.53720 0.56206 0.56934 0.57611 0.58440 0.60328 0.60735 0.63633 0.64982 0.66560 0.75993 0.90811 0.91763 0.93607 0.93831 0.94531 0.95359 0.96712 0.98224 0.98844 0.99205 1.01419 1.02308 1.03513 1.05131 1.05793 1.06484 1.06941 1.08037 1.09364 1.15621 1.21772 1.23641 1.25264 1.26218 1.26706 1.27691 1.29375 1.30227 1.31306 1.32077 1.33573 1.34848 1.36437 1.37129 1.37638 1.38784 1.39117 1.41171 1.41489 1.42699 1.44393 1.45657 1.46160 1.49001 1.49944 1.51163 1.52392 1.55285 1.57144 1.57513 1.60966 1.61259 1.62793 1.65319 1.69792 1.72067 1.72972 1.74735 1.78367 1.82322 1.86484 1.93623 1.95324 1.99227 1.99754 2.00892 2.01571 2.02773 2.04233 2.10932 2.18941 2.20549 2.24938 2.26916 2.29389 2.30388 2.30967 2.34922 2.36198 2.40069 2.47382 2.50395 2.51800 2.53405 2.59336 2.64555 2.67912 2.68332 2.71897 2.73610 2.78586 2.83734 3.07226 3.09089 3.09847 3.10112 3.10589 3.12408 3.14762 3.16789 3.18262 3.20042 3.22957 3.25337 3.27421 3.28573 3.29378 3.29681 3.33936 3.43488 3.63123 3.65295 3.67104 3.68928 3.73181 3.74365 3.77241 3.79517 3.80525 3.81178 3.82214 3.83625 3.85451 3.86820 3.87288 3.88734 3.89098 3.90122 3.90809 3.95979 3.97082 4.08038 4.24447 4.26561 4.37750 4.63570 4.65161 4.95432 4.96173 4.96333 4.97635 5.00635 5.05398 5.31723 5.34954 5.35635 5.37970 5.41225 5.51711 5.59305 5.60261 5.62819 5.64450 5.65591 5.75969 6.30314 6.32972 6.35749 6.40495 6.43075 6.46565 6.49025 6.57403 6.65720 14.53667 49.84334 49.85928 49.87272 49.89075 49.90887 49.93541 66.82045 66.82974 66.84965 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 0.845532 -0.372248 -0.363531 -0.365256 -0.834349 0.562382 0.519031 0.297526 0.283005 0.297562 -0.686589 0.413294 -0.695215 0.439319 0.285874 0.266917 -0.713309 0.431166 -0.578923 0.268357 -0.568213 0.267666 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 0.845532 -0.372248 -0.363531 -0.365256 0.247065 0.012579 0.011021 0.000862 -0.013040 -0.002984 0.00000 2.29234500e-01 1.08925742e+00 -6.80834930e-01 7.48668063e+01 1.50279349e-02 6.62094217e+01 -8.07882005e-01 1.08721683e+00 5.72445293e+01 -5.1072 -4.1850 -0.0008 -0.0007 0.0007 3.2404 21.0466 30.6305 40.2754 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 21.0309 30.6149 40.2730 46.4604 64.1426 69.6821 85.5802 106.7521 154.4347 180.6166 204.4465 217.7906 230.0574 234.3275 238.9106 270.7140 279.1227 309.1719 315.0195 325.1594 352.7269 373.3258 383.1822 400.2578 485.6972 496.2260 508.7898 524.5579 531.1772 564.6442 612.8267 640.4310 738.0191 881.1602 912.2640 929.3241 943.8668 1006.6737 1038.0069 1082.4403 1139.9357 1330.9418 1636.1062 1649.8978 1656.6039 1676.5970 1691.3708 1772.8985 2776.9636 2974.2109 3265.9315 3385.6329 3389.6293 3689.3370 3726.7847 3845.5297 3874.0396 3875.8115 3881.3564 3887.7816 5.2855 5.2475 4.8588 8.1811 3.9848 5.0325 7.8238 7.9940 5.0441 6.6786 1.7218 2.5998 1.3462 1.2175 3.0079 4.5950 5.1747 1.3359 3.7850 1.1883 1.8099 2.0696 1.0828 5.5599 2.4170 5.5461 3.6166 1.2332 1.5181 1.3150 1.1292 1.1172 11.4218 1.0725 1.1590 1.1654 3.8596 1.0544 2.4345 4.0967 1.5955 1.2619 1.0824 1.0795 1.0733 1.0810 1.0692 1.0637 1.0970 1.0633 1.0665 1.0639 1.0638 1.0559 1.0548 1.0712 1.0660 1.0670 1.0718 1.0671 0.0014 0.0029 0.0046 0.0104 0.0097 0.0144 0.0338 0.0537 0.0709 0.1284 0.0424 0.0727 0.0420 0.0394 0.1012 0.1984 0.2375 0.0752 0.2213 0.0740 0.1327 0.1699 0.0937 0.5248 0.3359 0.8046 0.5516 0.1999 0.2524 0.2470 0.2499 0.2700 3.6654 0.4906 0.5683 0.5930 2.0259 0.6296 1.5455 2.8281 1.2215 1.3170 1.7071 1.7313 1.7355 1.7903 1.8022 1.9699 4.9842 5.5419 6.7023 7.1853 7.2014 8.4679 8.6316 9.3329 9.4266 9.4433 9.5130 9.5030 1.5693 0.0797 2.0995 1.0298 6.8685 3.8446 1.4259 2.5748 10.2418 17.1289 12.1276 82.0575 89.7961 102.2130 20.5388 26.4850 7.7178 55.2142 30.2275 237.3001 11.6809 65.1837 34.2581 54.3153 31.9224 1.0498 5.4174 85.9602 16.4173 105.9643 192.2063 235.7106 2.7513 153.0390 166.8104 111.1904 351.4268 41.6933 185.9563 285.7635 439.3400 102.9139 91.6113 56.1513 31.0050 127.9964 15.2468 77.6277 2790.3031 1238.0103 1105.6549 600.4125 1099.6540 321.5221 227.6089 79.3773 75.2583 93.4741 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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:-.1317,.838,.3192;-1.0785,.7073,1.3319;.1186,2.1736,-.0106;1.0604,.1899,.6702;-.7098,.1839,-.9265;-.866,-.8223,-.862;-.2085,.402,-1.7757;1.7145,2.5063,-.916;-1.8737,-3.7067,2.1035;-.5293,-.5073,2.6852;.704,.7493,-3.0201;1.4127,1.3384,-2.6647;-1.1056,-2.3401,-.8126;-1.1768,-2.7332,.0968;.3084,1.2089,-3.7671;-.473,-2.885,-1.2909;-1.1128,-3.3316,1.6516;-.7285,-2.6467,2.2503;2.3455,2.3775,-1.6445;3.1508,2.0435,-1.237;-.0297,-1.2687,3.0214;.8552,-1.1135,2.6691; 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 CONF97 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 46 667.7268724566 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) -0.0206474362 0.000000 1.392539 0.000000 1.398306 2.320689 0.000000 1.401578 2.297980 2.299095 0.000000 1.521176 2.347477 2.341826 2.383934 0.000000 2.165962 2.682996 3.266522 2.661470 1.020327 0.000000 2.141152 3.241503 2.522135 2.763541 1.009877 1.663115 0.000000 2.777980 4.011262 1.864701 2.882652 3.357189 4.212103 2.977434 0.000000 5.183936 4.551006 6.558774 5.083976 5.066843 4.257882 5.890848 7.784227 0.000000 2.750610 1.899532 3.856774 2.659618 3.681671 3.577020 4.563834 5.204331 3.518760 0.000000 3.443389 4.703070 3.380525 3.749392 2.588674 3.097120 1.581699 2.921514 7.263042 5.970744 0.000000 3.396938 4.751569 3.068588 3.544668 2.976415 3.620934 2.072583 2.124373 7.680480 5.983249 0.987746 0.000000 3.511434 3.726500 4.745078 3.645694 2.557400 1.537372 3.041571 5.608151 3.310804 3.990684 4.206185 4.827394 0.000000 3.727684 3.656861 5.076109 3.725368 3.126496 2.160437 3.777976 6.069438 2.336701 3.474662 5.037901 5.559668 0.993317 0.000000 4.126685 5.308078 3.883068 4.614522 3.186896 3.734273 2.210052 3.433591 7.961737 6.728998 0.962184 1.565794 4.829482 5.716306 0.000000 4.070635 4.488965 5.251579 3.956267 3.099540 2.143162 3.333052 5.830289 3.762818 4.633065 4.193331 4.825042 0.962194 1.563338 4.847954 0.000000 4.485952 4.051729 5.881074 4.252852 4.378126 3.560289 5.148127 6.976191 0.961205 3.063531 6.463666 6.842344 2.656205 1.667177 7.210993 3.044125 0.000000 4.028445 3.495013 5.391157 3.707148 4.254953 3.610206 5.076677 6.522786 1.567369 2.192137 6.431283 6.680036 3.101217 2.201338 7.221487 3.558348 0.987553 0.000000 3.516042 4.834504 2.769490 3.434388 3.829101 4.600554 3.231517 0.972377 8.298617 5.944160 2.690287 1.729303 5.904063 6.446579 3.165596 5.980245 7.444325 7.061258 0.000000 3.827470 5.125583 3.273358 3.382745 4.296339 4.948596 3.777506 1.542784 8.334844 5.952596 3.292605 2.357210 6.124803 6.582134 3.895845 6.117643 7.444057 7.014845 0.962364 0.000000 3.427878 2.803357 4.589617 2.973867 4.261276 3.997429 5.082756 5.726752 3.191659 0.970728 6.411678 6.419422 4.123704 3.466078 7.234406 4.626488 2.702777 1.726762 6.380195 6.262585 0.000000 3.210023 2.973628 4.304486 2.395101 4.130466 3.939036 4.814930 5.166650 3.806730 1.511465 5.988269 5.896778 4.179873 3.656352 6.864215 4.536898 3.134976 2.243661 5.745905 5.522148 0.964985 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:.3969,-.6884,.5059;-.6505,-1.2132,1.2586;1.6361,-1.2291,.8627;.1609,-.8696,-.8637;.4691,.8005,.8092;-.3421,1.3476,.5199;1.3175,1.2447,.4887;2.9998,-1.0471,-.396;-4.5428,.821,.0654;-2.1265,-1.7342,.1822;2.6456,1.8406,-.13;3.11,1.0697,-.5371;-1.5384,2.2118,.0891;-2.3903,1.7222,-.0564;3.2767,2.267,.4581;-1.4073,2.7585,-.6917;-3.7265,.8027,-.4418;-3.4589,-.1442,-.5262;3.5766,-.5335,-.9868;3.3886,-.8502,-1.8759;-2.6871,-1.6867,-.6088;-2.0417,-1.6888,-1.3262; 1.2284368 0.5304454 0.4368803 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= 2.46D-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 -783.549128247340 -783.549128247 1 7.811815617889e+02 -3.194894779788e+03 9.624578647315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT48.800S Fri Sep 30 02:31:44 2022 -24.65672 -24.65407 -24.64968 -19.18005 -19.15704 -19.15177 -19.14973 -19.13800 -19.13743 -6.87607 -1.21330 -1.17220 -1.16488 -1.08077 -1.05042 -1.04183 -1.03506 -1.03101 -1.01779 -0.60538 -0.60283 -0.57379 -0.56434 -0.56100 -0.55126 -0.54515 -0.53829 -0.51116 -0.50786 -0.46018 -0.44497 -0.44042 -0.43443 -0.41743 -0.41181 -0.40464 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35659 -0.34692 -0.34522 -0.33853 -0.32984 -0.01829 0.00149 0.01665 0.03359 0.04730 0.04833 0.07783 0.08950 0.09995 0.11041 0.11592 0.12661 0.13009 0.14131 0.14820 0.14987 0.15887 0.16284 0.16814 0.17677 0.17884 0.18248 0.19137 0.19404 0.20178 0.20664 0.21688 0.22074 0.23634 0.24819 0.25322 0.25804 0.26071 0.26368 0.27375 0.28152 0.28418 0.29232 0.29895 0.30795 0.31143 0.31504 0.33140 0.34039 0.35245 0.36213 0.36670 0.37386 0.39375 0.40056 0.40945 0.43609 0.46498 0.46751 0.48263 0.48646 0.49177 0.49441 0.50896 0.52388 0.53609 0.53720 0.56206 0.56934 0.57611 0.58440 0.60328 0.60735 0.63633 0.64982 0.66560 0.75993 0.90811 0.91763 0.93607 0.93831 0.94531 0.95359 0.96712 0.98224 0.98844 0.99205 1.01419 1.02308 1.03513 1.05131 1.05793 1.06484 1.06941 1.08037 1.09364 1.15621 1.21772 1.23641 1.25264 1.26218 1.26706 1.27691 1.29375 1.30227 1.31306 1.32077 1.33573 1.34848 1.36437 1.37129 1.37638 1.38784 1.39117 1.41171 1.41489 1.42699 1.44393 1.45657 1.46160 1.49001 1.49944 1.51163 1.52392 1.55285 1.57144 1.57513 1.60966 1.61259 1.62793 1.65319 1.69792 1.72067 1.72972 1.74735 1.78367 1.82322 1.86484 1.93623 1.95324 1.99227 1.99754 2.00892 2.01571 2.02773 2.04233 2.10932 2.18941 2.20549 2.24938 2.26916 2.29389 2.30388 2.30967 2.34922 2.36198 2.40069 2.47382 2.50395 2.51800 2.53405 2.59336 2.64555 2.67912 2.68332 2.71897 2.73610 2.78586 2.83734 3.07226 3.09089 3.09847 3.10112 3.10589 3.12408 3.14762 3.16789 3.18262 3.20042 3.22957 3.25337 3.27422 3.28573 3.29378 3.29681 3.33936 3.43488 3.63123 3.65295 3.67104 3.68928 3.73181 3.74365 3.77241 3.79517 3.80525 3.81178 3.82214 3.83625 3.85451 3.86820 3.87288 3.88734 3.89098 3.90122 3.90809 3.95979 3.97082 4.08038 4.24447 4.26561 4.37750 4.63570 4.65161 4.95432 4.96173 4.96333 4.97635 5.00635 5.05398 5.31723 5.34954 5.35636 5.37970 5.41225 5.51711 5.59305 5.60261 5.62819 5.64450 5.65591 5.75969 6.30314 6.32972 6.35749 6.40495 6.43075 6.46565 6.49025 6.57403 6.65720 14.53667 49.84334 49.85928 49.87272 49.89075 49.90887 49.93541 66.82045 66.82974 66.84965 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 0.845532 -0.372248 -0.363531 -0.365256 -0.834349 0.562382 0.519031 0.297526 0.283005 0.297562 -0.686589 0.413294 -0.695215 0.439319 0.285874 0.266917 -0.713308 0.431166 -0.578923 0.268357 -0.568213 0.267666 0.00000 0.5827 2.7686 -1.7305 3.3165 -52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367 4.8092 -1.8415 -2.9677 0.5549 -3.4732 3.3367 -30.9172 12.6071 -16.0540 17.8359 31.2096 19.1266 12.8887 -4.2550 -7.6348 16.6165 -1732.1350 -681.6775 -231.0691 7.8706 -80.3470 -12.1773 -15.8324 -28.5020 15.0928 -423.8936 -335.6849 -151.8673 45.4537 20.9672 -3.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=1.532e-09 Dipole=0.4576311,-0.7367317,-0.9748677 Quadrupole=1.2414257,-2.0914853,0.8500596,3.7382076,-0.7294454,-2.2204251 PG=C01 [X(B1F3H12O6)] 0 -0.1316840894 0.838038299 0.3192124628 0 -1.078507187 0.7073372344 1.331936049 0 0.1186138673 2.1736345173 -0.0106256123 0 1.0604213449 0.189865098 0.6701799499 0 -0.7097759764 0.1839049411 -0.9265381057 0 -0.866037562 -0.8223199426 -0.8620273771 0 -0.2084665235 0.4019514513 -1.7756533692 0 1.7144701025 2.5063259962 -0.9159821648 0 -1.873667287 -3.7067380943 2.1035042165 0 -0.5293432075 -0.5073401689 2.6851543485 0 0.7039718365 0.7493410657 -3.0200600557 0 1.4127038737 1.3384494548 -2.6646846157 0 -1.1055898278 -2.340109713 -0.8126241095 0 -1.1768068615 -2.7332201696 0.0968102507 0 0.3083944985 1.2088822314 -3.7671467873 0 -0.4730014342 -2.8850282255 -1.2908633407 0 -1.1127717442 -3.3316184566 1.6515760958 0 -0.7285351953 -2.6466566528 2.2502835325 0 2.3454759304 2.377523196 -1.6445132838 0 3.1507794829 2.0435481459 -1.2369704912 0 -0.0297231989 -1.2686891699 3.0213690162 0 0.8551535616 -1.1135050284 2.6690800706 Gaussian 16 30-Sep-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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1317,.838,.3192;-1.0785,.7073,1.3319;.1186,2.1736,-.0106;1.0604,.1899,.6702;-.7098,.1839,-.9265;-.866,-.8223,-.862;-.2085,.402,-1.7757;1.7145,2.5063,-.916;-1.8737,-3.7067,2.1035;-.5293,-.5073,2.6852;.704,.7493,-3.0201;1.4127,1.3384,-2.6647;-1.1056,-2.3401,-.8126;-1.1768,-2.7332,.0968;.3084,1.2089,-3.7671;-.473,-2.885,-1.2909;-1.1128,-3.3316,1.6516;-.7285,-2.6467,2.2503;2.3455,2.3775,-1.6445;3.1508,2.0435,-1.237;-.0297,-1.2687,3.0214;.8552,-1.1135,2.6691; 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 CONF97 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 46 667.7268724566 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) -0.0206474362 0.000000 1.392539 0.000000 1.398306 2.320689 0.000000 1.401578 2.297980 2.299095 0.000000 1.521176 2.347477 2.341826 2.383934 0.000000 2.165962 2.682996 3.266522 2.661470 1.020327 0.000000 2.141152 3.241503 2.522135 2.763541 1.009877 1.663115 0.000000 2.777980 4.011262 1.864701 2.882652 3.357189 4.212103 2.977434 0.000000 5.183936 4.551006 6.558774 5.083976 5.066843 4.257882 5.890848 7.784227 0.000000 2.750610 1.899532 3.856774 2.659618 3.681671 3.577020 4.563834 5.204331 3.518760 0.000000 3.443389 4.703070 3.380525 3.749392 2.588674 3.097120 1.581699 2.921514 7.263042 5.970744 0.000000 3.396938 4.751569 3.068588 3.544668 2.976415 3.620934 2.072583 2.124373 7.680480 5.983249 0.987746 0.000000 3.511434 3.726500 4.745078 3.645694 2.557400 1.537372 3.041571 5.608151 3.310804 3.990684 4.206185 4.827394 0.000000 3.727684 3.656861 5.076109 3.725368 3.126496 2.160437 3.777976 6.069438 2.336701 3.474662 5.037901 5.559668 0.993317 0.000000 4.126685 5.308078 3.883068 4.614522 3.186896 3.734273 2.210052 3.433591 7.961737 6.728998 0.962184 1.565794 4.829482 5.716306 0.000000 4.070635 4.488965 5.251579 3.956267 3.099540 2.143162 3.333052 5.830289 3.762818 4.633065 4.193331 4.825042 0.962194 1.563338 4.847954 0.000000 4.485952 4.051729 5.881074 4.252852 4.378126 3.560289 5.148127 6.976191 0.961205 3.063531 6.463666 6.842344 2.656205 1.667177 7.210993 3.044125 0.000000 4.028445 3.495013 5.391157 3.707148 4.254953 3.610206 5.076677 6.522786 1.567369 2.192137 6.431283 6.680036 3.101217 2.201338 7.221487 3.558348 0.987553 0.000000 3.516042 4.834504 2.769490 3.434388 3.829101 4.600554 3.231517 0.972377 8.298617 5.944160 2.690287 1.729303 5.904063 6.446579 3.165596 5.980245 7.444325 7.061258 0.000000 3.827470 5.125583 3.273358 3.382745 4.296339 4.948596 3.777506 1.542784 8.334844 5.952596 3.292605 2.357210 6.124803 6.582134 3.895845 6.117643 7.444057 7.014845 0.962364 0.000000 3.427878 2.803357 4.589617 2.973867 4.261276 3.997429 5.082756 5.726752 3.191659 0.970728 6.411678 6.419422 4.123704 3.466078 7.234406 4.626488 2.702777 1.726762 6.380195 6.262585 0.000000 3.210023 2.973628 4.304486 2.395101 4.130466 3.939036 4.814930 5.166650 3.806730 1.511465 5.988269 5.896778 4.179873 3.656352 6.864215 4.536898 3.134976 2.243661 5.745905 5.522148 0.964985 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:.3969,-.6884,.5059;-.6505,-1.2132,1.2586;1.6361,-1.2291,.8627;.1609,-.8696,-.8637;.4691,.8005,.8092;-.3421,1.3476,.5199;1.3175,1.2447,.4887;2.9998,-1.0471,-.396;-4.5428,.821,.0654;-2.1265,-1.7342,.1822;2.6456,1.8406,-.13;3.11,1.0697,-.5371;-1.5384,2.2118,.0891;-2.3903,1.7222,-.0564;3.2767,2.267,.4581;-1.4073,2.7585,-.6917;-3.7265,.8027,-.4418;-3.4589,-.1442,-.5262;3.5766,-.5335,-.9868;3.3886,-.8502,-1.8759;-2.6871,-1.6867,-.6088;-2.0417,-1.6888,-1.3262; 1.2284368 0.5304454 0.4368803 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= 2.46D-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 -783.549128247341 -783.549128247 1 7.811815617889e+02 -3.194894779788e+03 9.624578647315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7204 160.59 0.0326 0.000 46 47 0.61994 46 48 -0.30161 -783.265409170 2 Singlet-A 7.9164 156.62 0.0574 0.000 44 47 0.25575 44 48 0.10269 45 47 0.54851 45 48 -0.30285 3 Singlet-A 7.9342 156.27 0.0692 0.000 43 47 -0.14528 44 47 0.56993 44 48 0.21440 45 47 -0.23541 45 48 0.14686 4 Singlet-A 8.0248 154.50 0.0454 0.000 43 47 0.62215 43 48 -0.18279 43 49 0.11766 44 47 0.15740 5 Singlet-A 8.2091 151.03 0.0416 0.000 42 47 0.63698 42 48 0.20167 42 49 0.10653 43 48 0.10425 6 Singlet-A 8.3093 149.21 0.0181 0.000 46 47 0.32329 46 48 0.59368 46 49 0.10253 7 Singlet-A 8.5117 145.66 0.0157 0.000 45 47 0.36186 45 48 0.55210 45 51 -0.14090 8 Singlet-A 8.6923 142.64 0.0139 0.000 41 47 -0.39888 42 47 -0.11078 43 47 0.20684 43 48 0.44652 44 48 0.21163 46 49 -0.10379 9 Singlet-A 8.7266 142.08 0.0014 0.000 45 48 -0.13224 46 48 -0.16328 46 49 0.61696 46 50 -0.10948 46 52 0.12981 10 Singlet-A 8.7943 140.98 0.0027 0.000 43 48 -0.18962 44 47 -0.27147 44 48 0.56164 44 49 -0.17209 11 Singlet-A 8.8398 140.26 0.0084 0.000 41 47 0.53862 42 48 -0.10951 43 47 0.12007 43 48 0.40448 12 Singlet-A 8.9660 138.28 0.0008 0.000 41 47 0.11994 42 47 -0.20274 42 48 0.28826 44 48 0.16437 44 49 0.47099 44 50 0.16565 45 49 0.15999 13 Singlet-A 8.9979 137.79 0.0026 0.000 39 47 -0.17558 44 49 -0.12905 45 49 0.56387 45 50 -0.17986 45 52 0.10405 46 49 -0.11243 46 50 0.10402 46 51 0.11840 14 Singlet-A 9.0439 137.09 0.0012 0.000 39 47 0.13569 40 47 0.64462 42 48 -0.14182 44 49 0.13308 15 Singlet-A 9.0674 136.74 0.0039 0.000 40 47 0.18920 42 47 -0.14105 42 48 0.50743 42 50 0.10846 43 49 0.17976 44 48 -0.13242 44 49 -0.28330 16 Singlet-A 9.1301 135.80 0.0037 0.000 39 47 0.42251 39 48 -0.14679 43 48 -0.10952 43 49 -0.40715 43 50 0.13600 44 49 -0.11032 45 49 0.19947 17 Singlet-A 9.1316 135.77 0.0009 0.000 39 47 0.39004 39 48 -0.15861 40 47 -0.15364 43 49 0.40350 43 50 -0.13478 44 49 0.12948 45 49 0.15223 18 Singlet-A 9.1881 134.94 0.0033 0.000 39 47 0.13566 45 48 -0.14607 45 49 -0.16950 45 51 -0.29872 46 48 0.11488 46 50 0.41301 46 51 0.32894 46 52 0.10645 19 Singlet-A 9.3014 133.30 0.0029 0.000 42 48 -0.17175 42 49 0.61221 42 50 0.16021 42 52 -0.12266 43 50 0.10729 20 Singlet-A 9.3120 133.15 0.0011 0.000 39 47 -0.10662 45 48 0.12677 45 50 0.22519 45 51 0.22228 46 50 0.51526 46 51 -0.26074 PT2822.200S Fri Sep 30 02:38:03 2022 -24.65672 -24.65407 -24.64968 -19.18005 -19.15704 -19.15177 -19.14973 -19.13800 -19.13743 -6.87607 -1.21330 -1.17220 -1.16488 -1.08077 -1.05042 -1.04183 -1.03506 -1.03101 -1.01779 -0.60538 -0.60283 -0.57379 -0.56434 -0.56100 -0.55126 -0.54515 -0.53829 -0.51116 -0.50786 -0.46018 -0.44497 -0.44042 -0.43443 -0.41743 -0.41181 -0.40464 -0.40461 -0.39514 -0.38292 -0.38028 -0.37267 -0.35659 -0.34692 -0.34522 -0.33853 -0.32984 -0.01829 0.00149 0.01665 0.03359 0.04730 0.04833 0.07783 0.08950 0.09995 0.11041 0.11592 0.12661 0.13009 0.14131 0.14820 0.14987 0.15887 0.16284 0.16814 0.17677 0.17884 0.18248 0.19137 0.19404 0.20178 0.20664 0.21688 0.22074 0.23634 0.24819 0.25322 0.25804 0.26071 0.26368 0.27375 0.28152 0.28418 0.29232 0.29895 0.30795 0.31143 0.31504 0.33140 0.34039 0.35245 0.36213 0.36670 0.37386 0.39375 0.40056 0.40945 0.43609 0.46498 0.46751 0.48263 0.48646 0.49177 0.49441 0.50896 0.52388 0.53609 0.53720 0.56206 0.56934 0.57611 0.58440 0.60328 0.60735 0.63633 0.64982 0.66560 0.75993 0.90811 0.91763 0.93607 0.93831 0.94531 0.95359 0.96712 0.98224 0.98844 0.99205 1.01419 1.02308 1.03513 1.05131 1.05793 1.06484 1.06941 1.08037 1.09364 1.15621 1.21772 1.23641 1.25264 1.26218 1.26706 1.27691 1.29375 1.30227 1.31306 1.32077 1.33573 1.34848 1.36437 1.37129 1.37638 1.38784 1.39117 1.41171 1.41489 1.42699 1.44393 1.45657 1.46160 1.49001 1.49944 1.51163 1.52392 1.55285 1.57144 1.57513 1.60966 1.61259 1.62793 1.65319 1.69792 1.72067 1.72972 1.74735 1.78367 1.82322 1.86484 1.93623 1.95324 1.99227 1.99754 2.00892 2.01571 2.02773 2.04233 2.10932 2.18941 2.20549 2.24938 2.26916 2.29389 2.30388 2.30967 2.34922 2.36198 2.40069 2.47382 2.50395 2.51800 2.53405 2.59336 2.64555 2.67912 2.68332 2.71897 2.73610 2.78586 2.83734 3.07226 3.09089 3.09847 3.10112 3.10589 3.12408 3.14762 3.16789 3.18262 3.20042 3.22957 3.25337 3.27422 3.28573 3.29378 3.29681 3.33936 3.43488 3.63123 3.65295 3.67104 3.68928 3.73181 3.74365 3.77241 3.79517 3.80525 3.81178 3.82214 3.83625 3.85451 3.86820 3.87288 3.88734 3.89098 3.90122 3.90809 3.95979 3.97082 4.08038 4.24447 4.26561 4.37750 4.63570 4.65161 4.95432 4.96173 4.96333 4.97635 5.00635 5.05398 5.31723 5.34954 5.35636 5.37970 5.41225 5.51711 5.59305 5.60261 5.62819 5.64450 5.65591 5.75969 6.30314 6.32972 6.35749 6.40495 6.43075 6.46565 6.49025 6.57403 6.65720 14.53667 49.84334 49.85928 49.87272 49.89075 49.90887 49.93541 66.82045 66.82974 66.84965 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 0.845532 -0.372248 -0.363531 -0.365256 -0.834349 0.562382 0.519031 0.297526 0.283005 0.297562 -0.686589 0.413294 -0.695215 0.439319 0.285874 0.266917 -0.713308 0.431166 -0.578923 0.268357 -0.568213 0.267666 0.00000 0.5827 2.7686 -1.7305 3.3165 -52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367 4.8092 -1.8415 -2.9677 0.5549 -3.4732 3.3367 -30.9172 12.6071 -16.0540 17.8359 31.2096 19.1266 12.8887 -4.2550 -7.6348 16.6165 -1732.1350 -681.6775 -231.0691 7.8706 -80.3470 -12.1773 -15.8324 -28.5020 15.0928 -423.8936 -335.6849 -151.8673 45.4537 20.9672 -3.3938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=1.532e-09 PG=C01 [X(B1F3H12O6)] 0 -0.1316840894 0.838038299 0.3192124628 0 -1.078507187 0.7073372344 1.331936049 0 0.1186138673 2.1736345173 -0.0106256123 0 1.0604213449 0.189865098 0.6701799499 0 -0.7097759764 0.1839049411 -0.9265381057 0 -0.866037562 -0.8223199426 -0.8620273771 0 -0.2084665235 0.4019514513 -1.7756533692 0 1.7144701025 2.5063259962 -0.9159821648 0 -1.873667287 -3.7067380943 2.1035042165 0 -0.5293432075 -0.5073401689 2.6851543485 0 0.7039718365 0.7493410657 -3.0200600557 0 1.4127038737 1.3384494548 -2.6646846157 0 -1.1055898278 -2.340109713 -0.8126241095 0 -1.1768068615 -2.7332201696 0.0968102507 0 0.3083944985 1.2088822314 -3.7671467873 0 -0.4730014342 -2.8850282255 -1.2908633407 0 -1.1127717442 -3.3316184566 1.6515760958 0 -0.7285351953 -2.6466566528 2.2502835325 0 2.3454759304 2.377523196 -1.6445132838 0 3.1507794829 2.0435481459 -1.2369704912 0 -0.0297231989 -1.2686891699 3.0213690162 0 0.8551535616 -1.1135050284 2.6690800706 Gaussian 16 30-Sep-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.1317,.838,.3192;-1.0785,.7073,1.3319;.1186,2.1736,-.0106;1.0604,.1899,.6702;-.7098,.1839,-.9265;-.866,-.8223,-.862;-.2085,.402,-1.7757;1.7145,2.5063,-.916;-1.8737,-3.7067,2.1035;-.5293,-.5073,2.6852;.704,.7493,-3.0201;1.4127,1.3384,-2.6647;-1.1056,-2.3401,-.8126;-1.1768,-2.7332,.0968;.3084,1.2089,-3.7671;-.473,-2.885,-1.2909;-1.1128,-3.3316,1.6516;-.7285,-2.6467,2.2503;2.3455,2.3775,-1.6445;3.1508,2.0435,-1.237;-.0297,-1.2687,3.0214;.8552,-1.1135,2.6691; 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 CONF97 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 46 667.7268724566 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) -0.0206474362 0.000000 1.392539 0.000000 1.398306 2.320689 0.000000 1.401578 2.297980 2.299095 0.000000 1.521176 2.347477 2.341826 2.383934 0.000000 2.165962 2.682996 3.266522 2.661470 1.020327 0.000000 2.141152 3.241503 2.522135 2.763541 1.009877 1.663115 0.000000 2.777980 4.011262 1.864701 2.882652 3.357189 4.212103 2.977434 0.000000 5.183936 4.551006 6.558774 5.083976 5.066843 4.257882 5.890848 7.784227 0.000000 2.750610 1.899532 3.856774 2.659618 3.681671 3.577020 4.563834 5.204331 3.518760 0.000000 3.443389 4.703070 3.380525 3.749392 2.588674 3.097120 1.581699 2.921514 7.263042 5.970744 0.000000 3.396938 4.751569 3.068588 3.544668 2.976415 3.620934 2.072583 2.124373 7.680480 5.983249 0.987746 0.000000 3.511434 3.726500 4.745078 3.645694 2.557400 1.537372 3.041571 5.608151 3.310804 3.990684 4.206185 4.827394 0.000000 3.727684 3.656861 5.076109 3.725368 3.126496 2.160437 3.777976 6.069438 2.336701 3.474662 5.037901 5.559668 0.993317 0.000000 4.126685 5.308078 3.883068 4.614522 3.186896 3.734273 2.210052 3.433591 7.961737 6.728998 0.962184 1.565794 4.829482 5.716306 0.000000 4.070635 4.488965 5.251579 3.956267 3.099540 2.143162 3.333052 5.830289 3.762818 4.633065 4.193331 4.825042 0.962194 1.563338 4.847954 0.000000 4.485952 4.051729 5.881074 4.252852 4.378126 3.560289 5.148127 6.976191 0.961205 3.063531 6.463666 6.842344 2.656205 1.667177 7.210993 3.044125 0.000000 4.028445 3.495013 5.391157 3.707148 4.254953 3.610206 5.076677 6.522786 1.567369 2.192137 6.431283 6.680036 3.101217 2.201338 7.221487 3.558348 0.987553 0.000000 3.516042 4.834504 2.769490 3.434388 3.829101 4.600554 3.231517 0.972377 8.298617 5.944160 2.690287 1.729303 5.904063 6.446579 3.165596 5.980245 7.444325 7.061258 0.000000 3.827470 5.125583 3.273358 3.382745 4.296339 4.948596 3.777506 1.542784 8.334844 5.952596 3.292605 2.357210 6.124803 6.582134 3.895845 6.117643 7.444057 7.014845 0.962364 0.000000 3.427878 2.803357 4.589617 2.973867 4.261276 3.997429 5.082756 5.726752 3.191659 0.970728 6.411678 6.419422 4.123704 3.466078 7.234406 4.626488 2.702777 1.726762 6.380195 6.262585 0.000000 3.210023 2.973628 4.304486 2.395101 4.130466 3.939036 4.814930 5.166650 3.806730 1.511465 5.988269 5.896778 4.179873 3.656352 6.864215 4.536898 3.134976 2.243661 5.745905 5.522148 0.964985 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:.3969,-.6884,.5059;-.6505,-1.2132,1.2586;1.6361,-1.2291,.8627;.1609,-.8696,-.8637;.4691,.8005,.8092;-.3421,1.3476,.5199;1.3175,1.2447,.4887;2.9998,-1.0471,-.396;-4.5428,.821,.0654;-2.1265,-1.7342,.1822;2.6456,1.8406,-.13;3.11,1.0697,-.5371;-1.5384,2.2118,.0891;-2.3903,1.7222,-.0564;3.2767,2.267,.4581;-1.4073,2.7585,-.6917;-3.7265,.8027,-.4418;-3.4589,-.1442,-.5262;3.5766,-.5335,-.9868;3.3886,-.8502,-1.8759;-2.6871,-1.6867,-.6088;-2.0417,-1.6888,-1.3262; 1.2284368 0.5304454 0.4368803 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= 4.84D-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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553957962519 -783.591303643581 -0.037345681061 -783.591505697841 -0.000202054261 -783.591778079792 -0.000272381951 -783.591794066176 -0.000015986383 -783.591795096905 -0.000001030729 -783.591795161985 -0.000000065080 -783.591795173428 -0.000000011443 -783.591795173519 -0.000000000091 -783.591795173603 -0.000000000085 -783.591795174 10 7.810577762650e+02 -3.195107264716e+03 9.627514682569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1378.300S Fri Sep 30 02:41:06 2022 -24.65357 -24.65093 -24.64514 -19.17689 -19.15576 -19.15014 -19.14875 -19.13679 -19.13576 -6.86397 -1.20766 -1.16758 -1.15951 -1.07721 -1.04774 -1.03946 -1.03221 -1.02823 -1.01519 -0.60175 -0.59808 -0.57093 -0.56205 -0.55798 -0.54879 -0.54186 -0.53365 -0.50660 -0.50366 -0.45858 -0.44360 -0.43823 -0.43204 -0.41539 -0.41028 -0.40302 -0.40267 -0.39333 -0.38177 -0.37784 -0.37088 -0.35576 -0.34640 -0.34441 -0.33781 -0.32904 -0.01780 0.00146 0.01614 0.03322 0.04649 0.04753 0.07648 0.08742 0.09914 0.10844 0.11410 0.12541 0.12885 0.14041 0.14581 0.14872 0.15734 0.16091 0.16545 0.17355 0.17457 0.18011 0.18894 0.19014 0.19664 0.20298 0.21363 0.21548 0.22848 0.24001 0.24385 0.24908 0.25467 0.25894 0.26508 0.27591 0.27811 0.28385 0.28583 0.29612 0.29981 0.31249 0.31920 0.32399 0.34331 0.35155 0.35521 0.36582 0.37375 0.38254 0.39331 0.40735 0.41190 0.43579 0.44525 0.45271 0.45830 0.46493 0.47444 0.48279 0.49285 0.50244 0.50567 0.52717 0.53573 0.54472 0.54886 0.55372 0.57517 0.58316 0.59209 0.60630 0.61727 0.62314 0.62736 0.65030 0.66554 0.67048 0.67666 0.68600 0.69935 0.70844 0.74358 0.75014 0.76511 0.76872 0.77584 0.79789 0.80503 0.80877 0.83298 0.84290 0.84644 0.85359 0.86092 0.87906 0.89465 0.90373 0.91154 0.92913 0.94385 0.94610 0.95791 0.96632 0.97138 0.97746 1.00299 1.00833 1.02332 1.02904 1.03258 1.04126 1.04859 1.05820 1.06428 1.07364 1.08887 1.10327 1.11066 1.11811 1.13345 1.13690 1.14884 1.15616 1.16333 1.17112 1.18367 1.18558 1.19720 1.20676 1.22328 1.23838 1.24953 1.25983 1.26073 1.28746 1.29645 1.30060 1.30935 1.31830 1.33003 1.34105 1.34709 1.35423 1.37180 1.37922 1.38677 1.39559 1.40525 1.42671 1.43331 1.44349 1.45430 1.45606 1.47881 1.48403 1.50334 1.50742 1.51583 1.52139 1.53999 1.55476 1.56702 1.58056 1.59299 1.61241 1.62884 1.63626 1.64157 1.65311 1.67265 1.67988 1.69013 1.70736 1.72627 1.73896 1.76276 1.78423 1.80580 1.81975 1.84023 1.86939 1.89396 1.94183 1.97438 2.01319 2.03128 2.09817 2.12431 2.16024 2.17504 2.18367 2.22171 2.22823 2.24683 2.26789 2.28548 2.31017 2.37747 2.51466 2.56499 2.58830 2.62869 2.66309 2.68464 2.71079 2.72460 2.74475 2.75965 2.76422 2.78709 2.80700 2.81843 2.82674 2.84318 2.90399 2.97507 3.01717 3.07696 3.11550 3.12937 3.15419 3.16539 3.19128 3.21986 3.22451 3.24670 3.27199 3.29391 3.30786 3.31969 3.34469 3.35662 3.36668 3.38166 3.38726 3.40483 3.41484 3.42038 3.44645 3.45614 3.46424 3.47456 3.49503 3.51072 3.53961 3.56573 3.61548 3.62772 3.64699 3.70396 3.74906 3.75979 3.78300 3.80932 3.83631 3.97441 3.99155 3.99901 4.00863 4.02644 4.05541 4.12577 4.15102 4.16041 4.16392 4.17086 4.20832 4.23201 4.27640 4.28631 4.30438 4.31256 4.33570 4.40251 4.59994 4.60681 4.60893 4.62488 4.63259 4.64700 4.65359 4.67449 4.71365 4.72102 4.73432 4.74023 4.75292 4.76361 4.78418 4.80911 4.81421 4.83221 4.83740 4.84969 4.88938 4.91420 4.94718 4.95562 4.96796 4.97206 4.99732 5.03571 5.06302 5.06488 5.07229 5.09516 5.09668 5.11629 5.12362 5.14456 5.15069 5.16756 5.18317 5.18653 5.21086 5.22856 5.25122 5.25450 5.26191 5.27200 5.27558 5.29952 5.36674 5.37276 5.38340 5.40454 5.41155 5.42566 5.44022 5.44681 5.45646 5.48832 5.49015 5.51367 5.53077 5.56207 5.57585 5.58847 5.59406 5.59959 5.61208 5.65075 5.68005 5.69591 5.72145 5.72824 5.75175 5.77174 5.78785 5.79675 5.83498 5.87466 5.92664 6.09157 6.42247 6.47249 6.49622 6.52323 6.54484 6.56414 6.64616 6.64791 6.65116 6.66808 6.69009 6.72272 6.73361 6.75172 6.77759 6.78835 6.86725 6.90566 6.91921 6.93248 6.93618 6.95257 6.95372 6.97432 7.00086 7.01644 7.02793 7.03309 7.05389 7.07282 7.09050 7.14171 7.18044 7.24170 7.33802 7.36515 7.43282 7.44261 7.47489 7.64080 8.02484 8.05319 14.35248 14.36059 14.36635 14.37575 14.38111 14.38488 14.39326 14.40242 14.41214 14.42030 14.43026 14.43204 14.44313 14.44901 14.45568 14.46384 14.47738 14.57983 14.64280 14.64842 14.65360 14.65725 14.66301 14.78994 14.95274 15.02561 15.03370 15.04797 15.06139 15.09477 16.01670 19.32813 19.35308 19.35729 19.37257 19.37760 19.40362 19.40984 19.43399 19.45626 19.47153 19.48210 19.54518 19.59309 19.60422 19.61883 49.98162 49.99229 49.99818 50.01515 50.02413 50.09018 66.98778 67.06993 67.07139 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 1.098015 -0.396946 -0.378777 -0.360842 -1.122263 0.647677 0.573741 0.323614 0.237262 0.306078 -0.699287 0.450290 -0.710216 0.481874 0.242014 0.228336 -0.707508 0.461842 -0.579640 0.233186 -0.589195 0.260746 -0.00000 0.5705 2.8263 -1.6516 3.3228 -51.8312 -58.6350 -59.7902 0.6493 -3.3164 3.1786 4.9210 -1.8828 -3.0381 0.6493 -3.3164 3.1786 -28.8768 13.0608 -15.4481 16.6798 30.2420 17.7054 12.4705 -4.1269 -7.2580 15.8228 -1713.2694 -677.9668 -229.7999 7.9097 -78.1750 -9.8388 -15.8693 -27.7033 14.5038 -420.3935 -333.6576 -150.6292 44.1116 21.0558 -3.5614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917952 RMSD=2.449e-09 Dipole=0.4228011,-0.7396399,-0.9915634 Quadrupole=1.0726668,-1.9980549,0.9253881,3.6453946,-0.7912035,-2.2817148 PG=C01 [X(B1F3H12O6)] 0 -0.1316840894 0.838038299 0.3192124628 0 -1.078507187 0.7073372344 1.331936049 0 0.1186138673 2.1736345173 -0.0106256123 0 1.0604213449 0.189865098 0.6701799499 0 -0.7097759764 0.1839049411 -0.9265381057 0 -0.866037562 -0.8223199426 -0.8620273771 0 -0.2084665235 0.4019514513 -1.7756533692 0 1.7144701025 2.5063259962 -0.9159821648 0 -1.873667287 -3.7067380943 2.1035042165 0 -0.5293432075 -0.5073401689 2.6851543485 0 0.7039718365 0.7493410657 -3.0200600557 0 1.4127038737 1.3384494548 -2.6646846157 0 -1.1055898278 -2.340109713 -0.8126241095 0 -1.1768068615 -2.7332201696 0.0968102507 0 0.3083944985 1.2088822314 -3.7671467873 0 -0.4730014342 -2.8850282255 -1.2908633407 0 -1.1127717442 -3.3316184566 1.6515760958 0 -0.7285351953 -2.6466566528 2.2502835325 0 2.3454759304 2.377523196 -1.6445132838 0 3.1507794829 2.0435481459 -1.2369704912 0 -0.0297231989 -1.2686891699 3.0213690162 0 0.8551535616 -1.1135050284 2.6690800706