Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF18 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2916,.2855,-.4233;-.7392,-.2394,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.834,.7411;-2.2091,-.6028,2.2093;-2.5614,-1.418,2.5781;1.403,.8336,-2.1313; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141312/Gau-22927.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141312/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4197 1.3794 1.3847 1.4915 1.6214 1.1747 0.9627 0.9934 1.2043 0.9611 0.9612 0.9636 0.9637 1.0095 1.0324 1.0269 1.4763 1.5516 1.4989 0.9624 0.9612 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7131 109.7074 108.3641 111.7156 110.6134 107.6685 113.3966 125.8842 116.9495 115.5382 162.1577 113.3325 111.4348 108.6633 107.611 106.5308 110.0357 122.9191 108.0298 115.0378 119.9648 107.1442 113.9072 113.1733 107.4397 119.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.3305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1349 175.2099 174.3234 178.8429 177.9631 181.5565 178.7886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -39.5928 82.8386 -159.8646 -120.9522 43.7886 119.9677 -75.2915 -2.3553 162.3854 -9.6316 -96.0141 27.105 99.8132 -137.0677 75.9007 -42.0793 118.925 -9.5185 -117.0175 114.539 171.5273 -52.6897 -74.0597 61.7233 24.4381 -102.7355 -90.1565 142.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 669.0913977675 23 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= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 64 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00147 0.00193 0.00218 0.00297 0.00439 0.00603 0.00649 0.00924 0.01165 0.01372 0.01894 0.02325 0.02533 0.02847 0.03097 0.03444 0.04262 0.04518 0.04809 0.04943 0.05520 0.06316 0.07245 0.07584 0.07718 0.08569 0.09646 0.10639 0.11221 0.11413 0.12239 0.12519 0.12977 0.13586 0.14124 0.15326 0.15714 0.16178 0.17783 0.18806 0.20312 0.25502 0.27935 0.29264 0.35877 0.39052 0.40967 0.42853 0.45702 0.45884 0.49524 0.51179 0.54550 0.54858 0.55039 0.55281 0.55375 0.55702 0.56080 0.56776 0.76760 1.03431 -1.08616107e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.65636 2.62586 2.69216 2.81553 3.41230 2.19155 1.82354 1.85387 2.34420 1.81974 1.82045 1.83301 1.82367 1.89345 1.96001 1.94836 2.78606 3.04478 2.83134 1.83148 1.82701 1.82050 1.95603 1.90405 1.88544 1.90594 1.88859 1.92375 2.13656 2.08643 2.01048 2.00316 2.52442 2.02574 1.88784 1.91793 1.86033 1.83421 1.90800 2.22647 1.91107 1.97208 2.23866 1.88935 1.97208 1.97702 1.90673 2.20124 3.06075 2.96793 2.85295 2.94003 3.12497 3.17737 3.10076 3.13475 -0.79181 1.32110 -2.87075 -3.09038 -0.59416 1.07157 -2.71539 -1.01151 1.48471 -0.36058 -1.69296 0.46002 2.12575 -2.00446 1.21201 -0.81204 2.50288 0.10483 -1.61642 2.26872 1.91022 -0.54759 -2.44949 1.37588 0.50892 -1.89247 -1.42744 2.45436 -0.00002 -0.00003 0.00002 0.00005 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00002 -0.00002 0.00005 0.00091 0.00001 0.00000 -0.00005 -0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00009 -0.00000 -0.00021 0.00029 0.00006 0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00003 0.00053 0.00000 -0.00006 0.00005 -0.00066 -0.00018 0.00011 -0.00006 -0.00005 0.00003 -0.00005 0.00011 0.00005 -0.00018 0.00026 -0.00001 0.00012 -0.00006 0.00003 -0.00041 0.00007 0.00007 -0.00014 0.00010 0.00011 0.00004 -0.00001 -0.00004 -0.00051 -0.00049 -0.00050 0.00023 0.00023 0.00024 0.00025 0.00026 0.00026 0.00119 -0.00001 -0.00013 -0.00004 -0.00016 -0.00086 -0.00080 0.00053 -0.00006 0.00031 -0.00029 -0.00073 -0.00068 -0.00071 -0.00066 0.00021 0.00084 0.00025 0.00088 -0.00006 -0.00012 0.00004 0.00019 -0.00006 -0.00033 -0.00000 0.00001 0.00034 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00000 0.00010 -0.00005 -0.00020 -0.00026 -0.00003 0.00002 0.00000 0.00008 -0.00001 -0.00008 0.00001 0.00002 -0.00003 -0.00012 -0.00015 -0.00008 0.00010 0.00019 0.00016 0.00023 0.00004 0.00006 -0.00012 -0.00000 0.00007 0.00004 -0.00015 -0.00011 0.00001 -0.00001 0.00004 0.00001 0.00014 0.00002 0.00003 -0.00006 0.00003 0.00008 -0.00015 -0.00005 -0.00002 -0.00012 -0.00005 -0.00014 0.00001 -0.00017 -0.00006 -0.00023 -0.00007 -0.00024 0.00050 -0.00033 0.00002 -0.00012 0.00022 -0.00042 -0.00039 0.00002 0.00020 0.00041 0.00059 -0.00003 0.00013 -0.00012 0.00003 -0.00010 -0.00042 -0.00013 -0.00045 -0.00012 -0.00009 0.00001 0.00024 0.00085 -0.00032 -0.00000 -0.00004 0.00030 0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00009 0.00010 -0.00026 0.00010 -0.00019 -0.00000 0.00000 0.00001 0.00007 0.00004 -0.00008 0.00002 0.00002 -0.00007 0.00040 -0.00015 -0.00014 0.00014 -0.00047 -0.00002 0.00034 -0.00001 0.00001 -0.00009 -0.00005 0.00018 0.00008 -0.00032 0.00014 0.00000 0.00011 -0.00002 0.00003 -0.00027 0.00009 0.00010 -0.00019 0.00013 0.00019 -0.00012 -0.00006 -0.00006 -0.00063 -0.00054 -0.00065 0.00024 0.00007 0.00019 0.00001 0.00019 0.00002 0.00168 -0.00033 -0.00012 -0.00016 0.00006 -0.00128 -0.00119 0.00056 0.00014 0.00072 0.00030 -0.00075 -0.00055 -0.00083 -0.00063 0.00011 0.00042 0.00012 0.00043 2.65624 2.62576 2.69218 2.81577 3.41315 2.19123 1.82354 1.85383 2.34450 1.81975 1.82041 1.83304 1.82367 1.89342 1.96009 1.94846 2.78580 3.04488 2.83115 1.83148 1.82701 1.82051 1.95610 1.90408 1.88536 1.90596 1.88861 1.92369 2.13696 2.08628 2.01034 2.00330 2.52395 2.02571 1.88818 1.91791 1.86034 1.83413 1.90795 2.22665 1.91115 1.97176 2.23880 1.88935 1.97219 1.97699 1.90677 2.20097 3.06083 2.96803 2.85276 2.94016 3.12516 3.17725 3.10070 3.13470 -0.79244 1.32056 -2.87140 -3.09015 -0.59409 1.07175 -2.71538 -1.01132 1.48474 -0.35889 -1.69330 0.45990 2.12559 -2.00440 1.21073 -0.81323 2.50344 0.10497 -1.61570 2.26902 1.90947 -0.54814 -2.45033 1.37525 0.50903 -1.89206 -1.42732 2.45478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.001507 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.430902e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4057 1.3895 1.4246 1.4899 1.8057 1.1597 0.965 0.981 1.2405 0.963 0.9633 0.97 0.965 1.002 1.0372 1.031 1.4743 1.6112 1.4983 0.9692 0.9668 0.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 112.0721 109.0938 108.028 109.2023 108.2082 110.223 122.416 119.5437 115.192 114.7727 144.6384 116.0662 108.1652 109.8891 106.5893 105.0928 109.3205 127.5675 109.4962 112.9919 128.266 108.2517 112.9921 113.2748 109.2477 126.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 175.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0501 163.462 168.4514 179.0474 182.0496 177.6604 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -45.3671 75.6934 -164.482 -177.066 -34.0428 61.3962 -155.5807 -57.9553 85.0679 -20.6596 -96.9995 26.3569 121.7963 -114.8473 69.4431 -46.5267 143.4046 6.0066 -92.6141 129.9879 109.4478 -31.3747 -140.3456 78.832 29.1587 -108.4307 -81.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201563467 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2916,.2855,-.4233;-.7392,-.2393,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.8341,.7411;-2.2091,-.6028,2.2093;-2.5613,-1.418,2.5781;1.403,.8336,-2.1313; 0.000000 1.419672 0.000000 1.379366 2.274784 0.000000 1.384716 2.293195 2.287686 0.000000 1.491476 2.360967 2.361299 2.322842 0.000000 2.544146 1.621439 2.684291 3.135854 3.819937 0.000000 2.378739 3.308039 3.302417 2.626573 1.174717 4.803110 0.000000 5.042956 5.534088 6.240777 4.178693 4.695637 6.766185 3.842546 0.000000 5.053547 4.878273 4.005554 5.799685 6.152080 3.739753 7.233205 9.939529 0.000000 3.223377 3.554118 3.259950 2.474679 4.598600 3.128864 5.075949 5.958439 5.014795 0.000000 3.468826 4.386418 4.391158 3.358984 2.378845 5.878138 1.204272 3.169674 8.371873 5.774563 0.000000 3.965958 5.060201 4.655880 3.821368 2.906752 6.475513 1.816149 3.686110 8.644563 6.115053 0.963731 0.000000 3.287897 2.585047 3.119137 3.716461 4.657977 0.993405 5.632993 7.489618 3.157987 3.004199 6.694738 7.230371 0.000000 3.496702 3.015775 2.926082 4.131154 4.792847 1.635011 5.845920 8.120413 2.155362 3.471591 6.964743 7.409210 1.032387 0.000000 3.658160 4.498267 4.708011 3.183961 2.899045 5.919387 1.832451 2.195635 8.659355 5.482654 1.009489 1.603277 6.704502 7.099212 0.000000 3.309551 2.914360 3.165904 3.358867 4.783532 1.619242 5.626323 7.135480 3.583728 2.076548 6.592575 7.077525 1.026920 1.687256 6.489343 0.000000 4.137764 3.943730 3.149261 4.965322 5.221446 2.919082 6.318363 9.068122 0.961211 4.468107 7.470682 7.783434 2.506107 1.476259 7.766328 3.027014 0.000000 3.809949 3.931596 2.617506 4.673802 4.771905 3.244857 5.828809 8.783300 1.556550 4.432574 6.957797 7.175093 3.020954 2.075623 7.321818 3.388887 0.962427 0.000000 4.303410 4.972747 5.421074 3.390610 4.004723 6.190770 3.158065 0.961095 9.179845 5.247828 2.558744 3.015373 6.887022 7.447280 1.551600 6.504952 8.321868 7.984117 0.000000 3.885549 4.459156 5.005998 2.803921 3.921990 5.517522 3.318683 1.546653 8.574552 4.419757 3.051932 3.572265 6.151768 6.773277 2.130734 5.706057 7.741263 7.476066 0.961157 0.000000 3.738072 3.772816 3.648678 3.233196 5.196943 2.923593 5.805101 6.754395 4.558771 0.963575 6.587036 6.972421 2.522740 3.025194 6.325570 1.498944 4.116328 4.270595 6.093618 5.235886 0.000000 4.477649 4.397214 4.550568 3.811177 5.901942 3.544174 6.425010 6.868512 5.326911 1.551925 7.119515 7.542054 3.129275 3.767609 6.740955 2.140003 4.942891 5.178899 6.296768 5.381133 0.961571 0.000000 2.110194 2.554096 2.768625 3.185781 0.962750 4.006885 1.811625 5.370724 6.183922 5.331084 2.924941 3.454051 4.886065 4.939068 3.577746 5.197940 5.245956 4.824918 4.771103 4.742995 5.826781 6.554679 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1934,-.5332,.0626;-.4218,-.4054,1.3357;-.7469,-.9848,-.8399;.7288,.6847,-.3216;1.3182,-1.5055,.1797;-1.9295,.1871,1.2658;2.4473,-1.2839,-.057;4.6223,1.7868,.7211;-4.748,-1.166,-.7862;-1.0852,2.2565,-.924;3.6074,-1.0457,-.2757;3.8873,-1.2946,-1.1637;-2.7694,.598,.9303;-3.2645,-.1151,.3716;3.8166,-.0685,-.133;-2.4911,1.3839,.3307;-3.8601,-1.2092,-.4207;-3.2813,-1.5904,-1.0885;4.0077,1.4593,.0587;3.1852,1.9436,.1713;-1.9705,2.4437,-.5926;-1.9834,3.3622,-.3081;1.1494,-2.3098,.6812; 1.3865462 0.4397095 0.3735080 -24.78780 -24.77956 -24.77038 -19.33251 -19.30962 -19.30559 -19.30294 -19.29669 -19.29587 -6.99764 -1.34286 -1.29953 -1.29080 -1.24018 -1.21744 -1.19652 -1.19005 -1.18784 -1.17550 -0.74542 -0.74242 -0.73609 -0.72630 -0.72367 -0.71530 -0.71375 -0.70620 -0.67191 -0.64302 -0.63762 -0.60605 -0.59347 -0.56641 -0.56235 -0.55621 -0.54968 -0.54265 -0.53171 -0.52796 -0.52229 -0.50477 -0.50315 -0.49889 -0.49587 -0.48944 -0.48575 -0.14123 -0.12628 -0.11523 -0.09785 -0.08458 -0.06268 -0.04920 -0.04173 -0.02728 -0.01560 -0.01243 -0.00481 0.00322 0.00525 0.01524 0.02120 0.02446 0.03464 0.03847 0.04328 0.05691 0.06102 0.06302 0.07053 0.07447 0.07658 0.08414 0.08894 0.09078 0.10027 0.11211 0.12586 0.12692 0.13570 0.14096 0.14338 0.15298 0.16289 0.16924 0.17705 0.18597 0.18939 0.19781 0.20962 0.22127 0.22298 0.23001 0.23793 0.26080 0.27059 0.27781 0.28820 0.30659 0.33384 0.33647 0.34947 0.36095 0.36308 0.37021 0.38243 0.38531 0.39808 0.41414 0.41607 0.42339 0.43210 0.43447 0.44907 0.45895 0.46850 0.48988 0.49538 0.53388 0.62482 0.74979 0.76656 0.77883 0.80091 0.80336 0.80942 0.81799 0.82751 0.84555 0.84850 0.86656 0.86963 0.87469 0.88743 0.89784 0.90218 0.90803 0.93383 0.96215 1.05288 1.05961 1.07788 1.10276 1.10771 1.12168 1.12880 1.13839 1.14166 1.16586 1.18030 1.19717 1.22551 1.23843 1.24577 1.25835 1.26517 1.27004 1.28344 1.29756 1.31447 1.31614 1.32296 1.34698 1.35192 1.36410 1.37841 1.40794 1.41819 1.43987 1.44864 1.45321 1.47888 1.50556 1.51339 1.54708 1.56165 1.57625 1.60704 1.65514 1.70301 1.70770 1.73608 1.80155 1.82942 1.83720 1.83978 1.85532 1.87867 1.89916 1.91920 1.93318 1.96538 1.97469 2.00170 2.04395 2.07807 2.08408 2.10890 2.12645 2.16485 2.19061 2.26178 2.28214 2.30795 2.31593 2.34360 2.39574 2.43808 2.44649 2.46736 2.51448 2.56277 2.57713 2.59217 2.66194 2.73978 2.91100 2.96506 2.97045 2.98992 2.99507 3.02518 3.02860 3.05943 3.10005 3.11400 3.12460 3.12924 3.14673 3.14971 3.17317 3.20617 3.34154 3.43329 3.48584 3.53373 3.53771 3.55522 3.63530 3.64336 3.65959 3.66971 3.67994 3.68730 3.69866 3.70461 3.70616 3.72952 3.73331 3.73400 3.75113 3.77730 3.79904 3.86230 3.87518 3.96732 4.11800 4.14251 4.26804 4.51386 4.53698 4.78802 4.79450 4.79580 4.84754 4.85717 4.94628 5.11986 5.14276 5.21570 5.22740 5.36529 5.46417 5.47078 5.47396 5.55650 5.56673 5.67166 5.85432 6.15063 6.20980 6.24851 6.27074 6.32701 6.34869 6.40206 6.45116 6.50359 14.42997 49.69491 49.70039 49.72271 49.74591 49.74771 49.76839 66.69633 66.69868 66.72357 1-A. 0.5650 1.9632 -0.9836 2.2673 5.7204 -30.1943 -56.5827 2.5754 7.2830 5.0467 32.7392 -3.1754 -29.5638 2.5754 7.2830 5.0467 -0.7584 46.2453 -6.9437 1.5111 0.6423 -28.6547 6.6417 -6.7373 1.7279 7.9915 -1060.5861 -371.3635 -195.1503 253.8874 193.8627 -60.9241 -1.8490 2.1241 12.3713 -321.5897 -343.4634 -125.8682 160.9177 38.5505 14.7645 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2212,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; 0.000000 1.405685 0.000000 1.389543 2.318350 0.000000 1.424630 2.305575 2.294034 0.000000 1.489914 2.343527 2.333344 2.390995 0.000000 2.820970 1.805711 3.099904 3.344484 4.065529 0.000000 2.295385 3.425245 2.777564 2.810300 1.159720 5.068498 0.000000 4.547615 5.818138 4.734404 3.639237 4.581721 6.887049 3.882373 0.000000 4.572690 4.542195 3.536560 5.189387 5.730112 3.626945 6.285036 7.584968 0.000000 2.942967 3.041911 3.524676 1.962487 4.207109 3.030122 4.766386 4.767189 5.131208 0.000000 3.359931 4.603175 3.598660 3.566776 2.398177 6.173970 1.240495 3.324902 7.025381 5.501149 0.000000 3.907692 5.152546 3.844318 4.285120 2.972575 6.649885 1.876753 3.842634 7.063002 6.199048 0.965046 0.000000 3.428481 2.666886 3.466320 3.715167 4.804205 0.981024 5.714687 7.079757 3.221805 2.972380 6.737206 7.188608 0.000000 3.438228 2.985248 3.056936 3.854332 4.820470 1.618392 5.621890 6.954879 2.198521 3.377690 6.565671 6.895964 1.037191 0.000000 3.422774 4.762852 3.614329 3.257549 2.841672 6.197562 1.821475 2.333489 6.959902 5.073284 1.001973 1.610334 6.646419 6.467129 0.000000 3.384604 2.839231 3.581016 3.259055 4.824020 1.597549 5.647793 6.496750 3.793160 2.081887 6.590809 7.128618 1.031028 1.687126 6.367419 0.000000 3.723679 3.727417 2.789275 4.254763 4.978680 2.880913 5.564779 6.798147 0.963339 4.184369 6.342229 6.482357 2.501948 1.474317 6.234258 2.965504 0.000000 3.128520 3.416980 1.983183 3.784163 4.253567 3.074923 4.737102 6.138653 1.578138 4.147977 5.461913 5.548356 2.962623 2.056489 5.392576 3.338603 0.969175 0.000000 3.666811 4.987901 3.813300 2.921454 3.696283 6.113998 3.018101 0.962967 6.804482 4.302234 2.587012 3.129191 6.361276 6.201630 1.611230 5.871420 6.019466 5.311268 0.000000 3.089528 4.312884 3.376816 2.100857 3.429378 5.324804 3.050823 1.563713 6.285842 3.341080 3.010176 3.664355 5.536560 5.457842 2.178926 4.981420 5.437636 4.823475 0.966811 0.000000 3.573518 3.419081 3.971676 2.827466 4.944920 2.851507 5.584343 5.612393 4.849449 0.969987 6.362907 7.009889 2.516902 2.995960 5.952654 1.498283 3.957346 4.146999 5.158676 4.206929 0.000000 4.406342 4.180563 4.908925 3.531531 5.700812 3.583021 6.326422 6.050954 5.696434 1.576404 7.071455 7.773398 3.222665 3.813115 6.615797 2.207875 4.839827 5.089109 5.717459 4.755352 0.963369 0.000000 2.091643 2.463805 3.171003 2.841798 0.964975 4.269040 1.792757 5.130192 6.411664 4.501991 2.942844 3.591788 5.105278 5.289658 3.452176 5.127111 5.648938 5.007303 4.323596 4.023660 5.240093 5.902802 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2731,-.4542,.556;-.7739,-.7165,1.4565;.0351,-1.0063,-.6967;.4324,.9554,.4243;1.5169,-1.0639,1.1048;-2.5112,-.5227,1.0039;2.5203,-.9221,.5409;3.2721,2.3872,-1.3448;-2.9861,-1.7748,-2.3668;-1.1473,2.1198,.4225;3.5649,-.6739,-.0803;3.8637,-1.3539,-.6965;-3.1315,-.0928,.3772;-2.9831,-.5456,-.544;3.4415,.1945,-.5646;-2.8246,.8902,.3276;-2.519,-1.143,-1.8094;-1.573,-1.354,-1.804;2.8185,1.5607,-1.149;1.953,1.7719,-.7735;-2.101,2.2008,.2655;-2.4121,3.0388,.6248;1.589,-1.0544,2.0671; 1.2153452 0.5179017 0.4817989 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 2.22276424e-01 7.72373303e-01 -3.86988657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004669325 0.001053239 -0.003616232 -0.004182161 -0.002161178 -0.005054383 -0.004701767 0.006847887 0.002983624 0.002493935 -0.005734196 0.006866105 0.000344289 0.000841900 -0.001896311 -0.000985896 0.000100113 -0.000172039 -0.002158331 0.000461116 0.000145426 0.001386347 -0.003516801 -0.000470403 -0.002470116 0.002322180 0.000487056 0.004599985 -0.000018092 -0.000087966 0.002116155 -0.001351479 0.000772754 0.001825030 0.000933071 0.000357915 0.000175423 0.000020767 -0.000290910 -0.000007566 -0.002344868 -0.000071168 0.000529457 0.001192559 -0.000557479 -0.000752293 0.001059503 -0.001794783 -0.000285110 -0.001208282 -0.000456216 0.003766094 0.001179928 0.000380445 0.000950281 0.001564093 -0.000702928 -0.003663422 -0.000183928 0.001983541 -0.001065560 0.000960431 -0.001033373 -0.001318912 -0.002167998 0.002357202 -0.001265189 0.000150035 -0.000129877 0.006866105 0.002361584 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901516530895 -783.901517586687 -0.000001055792 -783.901517587030 -0.000000000343 -783.901517599903 -0.000000012873 -783.901517600293 -0.000000000390 -783.901517600308 -0.000000000015 -783.901517600 6 7.815360282582e+02 -3.227568643740e+03 9.713567234668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT21732.700S Wed Jun 28 12:02:47 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.039470 -0.400544 -0.380332 -0.465147 -0.834737 0.358416 0.623619 0.316291 0.326470 0.320062 -0.628763 0.314179 -0.588164 0.530680 0.477005 0.487726 -0.591121 0.318546 -0.585865 0.312276 -0.583383 0.318975 0.314339 1.00000 -24.80311 -24.80085 -24.79462 -19.34760 -19.31758 -19.31284 -19.30143 -19.30057 -19.28545 -7.02143 -1.35827 -1.31610 -1.31087 -1.25398 -1.22378 -1.19398 -1.19081 -1.18635 -1.17173 -0.75545 -0.75148 -0.74981 -0.73964 -0.72625 -0.71581 -0.71343 -0.70112 -0.68434 -0.65983 -0.65611 -0.60947 -0.60083 -0.57680 -0.57017 -0.56549 -0.56179 -0.55108 -0.54634 -0.54292 -0.53336 -0.52484 -0.51385 -0.50399 -0.49862 -0.49266 -0.47927 -0.14466 -0.12297 -0.11100 -0.10594 -0.08106 -0.06870 -0.05076 -0.04024 -0.02687 -0.02003 -0.00496 -0.00193 0.00734 0.00958 0.01136 0.01556 0.02297 0.02811 0.03753 0.04279 0.04915 0.05258 0.06429 0.06731 0.07188 0.07832 0.08524 0.09147 0.09556 0.10268 0.11260 0.11764 0.12228 0.12919 0.13676 0.13988 0.14329 0.14767 0.16138 0.17139 0.17837 0.18443 0.18785 0.19562 0.20097 0.21597 0.22941 0.23882 0.25337 0.27597 0.27961 0.31612 0.32244 0.33676 0.34398 0.35831 0.36433 0.36615 0.36824 0.37210 0.39005 0.39840 0.40367 0.41080 0.42753 0.43642 0.44070 0.45364 0.46369 0.47784 0.48680 0.51584 0.53493 0.61713 0.74686 0.76892 0.77921 0.79986 0.80522 0.81064 0.82432 0.83082 0.84732 0.85755 0.86079 0.87633 0.88559 0.88810 0.89896 0.90682 0.92246 0.93139 0.95356 1.03791 1.05011 1.08285 1.09805 1.10438 1.11204 1.12981 1.15127 1.16898 1.18251 1.18457 1.20455 1.21417 1.21909 1.24167 1.25510 1.26567 1.27725 1.28183 1.28725 1.28903 1.30475 1.31775 1.32867 1.34799 1.35938 1.36949 1.38403 1.38910 1.41334 1.43306 1.45258 1.48365 1.50320 1.52669 1.56087 1.56998 1.59013 1.60807 1.65534 1.71189 1.72445 1.75641 1.79281 1.83165 1.84990 1.86254 1.86799 1.87075 1.87870 1.89093 1.95457 1.98889 2.01128 2.03616 2.06283 2.07203 2.08350 2.09752 2.12046 2.15727 2.17411 2.21856 2.23377 2.31260 2.32391 2.32523 2.39272 2.47726 2.50101 2.50598 2.52181 2.53835 2.58592 2.59291 2.68987 2.69670 2.93552 2.97560 2.98017 2.98152 2.98587 2.98978 3.00712 3.03684 3.07969 3.09129 3.12006 3.12714 3.13464 3.15980 3.18751 3.19771 3.31669 3.43219 3.48852 3.54726 3.56028 3.56592 3.62486 3.62897 3.64769 3.65557 3.66245 3.66857 3.67769 3.68330 3.69510 3.70015 3.71892 3.74080 3.74837 3.75674 3.77892 3.80598 3.83561 3.94179 4.08768 4.10498 4.23316 4.49806 4.52751 4.78306 4.79413 4.80043 4.83259 4.87805 4.93553 5.10041 5.13653 5.20467 5.20862 5.34601 5.46910 5.48694 5.49555 5.50219 5.51837 5.63638 5.77528 6.15751 6.16751 6.23389 6.26889 6.33318 6.37327 6.41312 6.47517 6.48095 14.38735 49.69465 49.70389 49.73190 49.73423 49.74196 49.76935 66.67793 66.69384 66.70062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.965464 -0.402835 -0.398572 -0.427272 -0.742873 0.336562 0.585353 0.328943 0.343896 0.324330 -0.618704 0.320424 -0.457123 0.470397 0.448388 0.457435 -0.617710 0.336388 -0.613507 0.310967 -0.617023 0.338277 0.328795 1.00000 2.72961841e-01 4.61251505e-01 -3.25874016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6938 1.1724 -0.8283 1.5943 -16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095 15.9914 -0.8696 -15.1218 0.5022 -0.0046 5.9095 31.0481 49.4600 -0.9157 -4.6337 -4.1994 -40.4743 -4.3947 -19.8376 -12.4126 -34.7037 -1357.3984 -346.7424 -326.9345 13.2331 -70.0376 -7.1276 38.4928 66.7535 30.6608 -153.6643 -257.5508 -101.5221 53.4939 -32.5504 39.9949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9015176 8.517E-9 2.516E-5 10.1316816,0.8471732,-10.9788548,-3.6684447,-4.4511893,-2.8818021 C01 [X(B1F3H13O6)] 0.3048987 -0.2507094 0.4874798 -0.000040359 0.000066918 0.000020712 0.000036257 -0.000007263 0.000008474 -0.000007409 -0.000031995 -0.000010476 -0.000003024 -0.000014098 0.000012250 0.000076890 -0.000024064 -0.000031839 -0.000022800 -0.000027471 -0.000010026 -0.000066060 0.000004162 -0.000021523 0.000009813 -0.000004316 0.000004142 0.000000666 -0.000020481 0.000002050 0.000022196 -0.000010195 -0.000009545 0.000013028 0.000021535 0.000006995 0.000005346 -0.000007860 -0.000001662 -0.000004800 0.000075987 -0.000018485 0.000006298 -0.000010395 0.000015656 0.000003281 -0.000018355 0.000029467 0.000025919 -0.000059366 0.000030821 0.000014524 0.000028486 -0.000010013 -0.000022233 -0.000010294 0.000003078 0.000014178 0.000015705 -0.000017577 -0.000015760 -0.000003235 -0.000002858 -0.000038404 0.000032338 -0.000003188 0.000001689 -0.000006027 0.000001994 -0.000009237 0.000010284 0.000001555 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2211,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF18 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2212,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; Optimization basicity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4057 1.3895 1.4246 1.4899 1.8057 1.1597 0.965 0.981 1.2405 0.963 0.9633 0.97 0.965 1.002 1.0372 1.031 1.4743 1.6112 1.4983 0.9692 0.9668 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 112.0721 109.0938 108.028 109.2023 108.2082 110.223 122.416 119.5437 115.192 114.7727 144.6384 116.0662 108.1652 109.8891 106.5893 105.0928 109.3205 127.5675 109.4962 112.9919 128.266 108.2517 112.9921 113.2748 109.2477 126.1218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.3678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0501 163.462 168.4514 179.0474 182.0496 177.6604 179.608 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -45.3671 75.6934 -164.482 -177.066 -34.0428 61.3962 -155.5807 -57.9553 85.0679 -20.6596 -96.9995 26.3569 121.7963 -114.8473 69.4431 -46.5267 143.4046 6.0066 -92.6141 129.9879 109.4478 -31.3747 -140.3456 78.832 29.1587 -108.4307 -81.7864 140.6242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00096 0.00116 0.00144 0.00160 0.00233 0.00272 0.00385 0.00460 0.00566 0.00860 0.00998 0.01055 0.01235 0.01970 0.02098 0.02237 0.02736 0.02803 0.03069 0.03203 0.03353 0.03728 0.04056 0.04114 0.04609 0.04821 0.04957 0.05451 0.06089 0.06382 0.07086 0.07765 0.08175 0.08881 0.09262 0.09518 0.09820 0.10682 0.11316 0.14010 0.15049 0.19716 0.22876 0.25855 0.26255 0.29717 0.32398 0.35985 0.37696 0.39792 0.41101 0.43609 0.45236 0.50712 0.51115 0.52030 0.52901 0.53026 0.53705 0.53726 0.53865 0.74035 Angle between quadratic step and forces= 69.04 degrees. 1 2 3 0.00257574 0.00001063 0.00000000 0.00000478 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.65636 2.62586 2.69216 2.81553 3.41230 2.19155 1.82354 1.85387 2.34420 1.81974 1.82045 1.83301 1.82367 1.89345 1.96001 1.94836 2.78606 3.04478 2.83134 1.83148 1.82701 1.82050 1.95603 1.90405 1.88544 1.90594 1.88859 1.92375 2.13656 2.08643 2.01048 2.00316 2.52442 2.02574 1.88784 1.91793 1.86033 1.83421 1.90800 2.22647 1.91107 1.97208 2.23866 1.88935 1.97208 1.97702 1.90673 2.20124 3.06075 2.96793 2.85295 2.94003 3.12497 3.17737 3.10076 3.13475 -0.79181 1.32110 -2.87075 -3.09038 -0.59416 1.07157 -2.71539 -1.01151 1.48471 -0.36058 -1.69296 0.46002 2.12575 -2.00446 1.21201 -0.81204 2.50288 0.10483 -1.61642 2.26872 1.91022 -0.54759 -2.44949 1.37588 0.50892 -1.89247 -1.42744 2.45436 -0.00002 -0.00003 0.00002 0.00005 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062 -0.00054 -0.00056 0.00176 0.00708 -0.00693 0.00006 -0.00030 0.00820 0.00001 -0.00005 0.00007 -0.00012 -0.00079 0.00016 0.00057 -0.00076 0.00375 -0.00195 -0.00005 -0.00011 0.00002 0.00049 0.00045 -0.00084 0.00058 -0.00032 -0.00039 0.00116 -0.00047 0.00015 -0.00120 -0.00476 0.00220 0.00135 -0.00039 0.00045 0.00020 0.00001 0.00048 0.00025 0.00053 0.00048 -0.00023 0.00055 0.00061 0.00011 0.00001 0.00075 0.00087 -0.00057 0.00130 -0.00044 -0.00006 -0.00001 -0.00025 -0.00042 0.00093 0.00023 0.00199 -0.00080 0.00208 -0.00071 0.00180 -0.00099 0.00178 -0.00462 -0.00214 -0.00242 0.00006 -0.00145 -0.00175 0.00322 0.00181 0.00673 0.00532 -0.00047 -0.00297 0.00017 -0.00233 0.00277 0.00116 0.00186 0.00026 -0.00062 -0.00054 -0.00056 0.00176 0.00708 -0.00693 0.00006 -0.00030 0.00820 0.00001 -0.00005 0.00007 -0.00012 -0.00079 0.00016 0.00057 -0.00076 0.00375 -0.00195 -0.00005 -0.00011 0.00002 0.00049 0.00045 -0.00084 0.00058 -0.00032 -0.00039 0.00116 -0.00047 0.00015 -0.00120 -0.00476 0.00220 0.00134 -0.00039 0.00045 0.00020 0.00001 0.00048 0.00025 0.00053 0.00048 -0.00023 0.00055 0.00061 0.00011 0.00001 0.00075 0.00087 -0.00057 0.00130 -0.00044 -0.00006 -0.00001 -0.00025 -0.00042 0.00093 0.00023 0.00199 -0.00080 0.00208 -0.00071 0.00180 -0.00099 0.00178 -0.00462 -0.00214 -0.00243 0.00006 -0.00145 -0.00175 0.00322 0.00181 0.00673 0.00532 -0.00047 -0.00297 0.00017 -0.00233 0.00277 0.00116 0.00186 0.00026 2.65574 2.62532 2.69161 2.81729 3.41938 2.18462 1.82360 1.85356 2.35239 1.81975 1.82040 1.83308 1.82355 1.89267 1.96016 1.94893 2.78529 3.04854 2.82939 1.83142 1.82690 1.82052 1.95651 1.90449 1.88460 1.90652 1.88827 1.92337 2.13772 2.08596 2.01063 2.00196 2.51965 2.02794 1.88918 1.91754 1.86079 1.83441 1.90802 2.22695 1.91132 1.97261 2.23914 1.88912 1.97264 1.97762 1.90684 2.20125 3.06150 2.96880 2.85238 2.94133 3.12453 3.17730 3.10075 3.13450 -0.79223 1.32203 -2.87052 -3.08840 -0.59496 1.07365 -2.71610 -1.00971 1.48372 -0.35880 -1.69758 0.45788 2.12332 -2.00441 1.21056 -0.81380 2.50610 0.10664 -1.60969 2.27403 1.90976 -0.55056 -2.44932 1.37355 0.51168 -1.89131 -1.42558 2.45461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.008836 0.002573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.455176e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7960040511 23 23 23 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) -0.0216296366 0.000000 1.405685 0.000000 1.389543 2.318350 0.000000 1.424630 2.305575 2.294034 0.000000 1.489914 2.343527 2.333344 2.390995 0.000000 2.820970 1.805711 3.099904 3.344484 4.065529 0.000000 2.295385 3.425245 2.777564 2.810300 1.159720 5.068498 0.000000 4.547615 5.818138 4.734404 3.639237 4.581721 6.887049 3.882373 0.000000 4.572690 4.542195 3.536560 5.189387 5.730112 3.626945 6.285036 7.584968 0.000000 2.942967 3.041911 3.524676 1.962487 4.207109 3.030122 4.766386 4.767189 5.131208 0.000000 3.359931 4.603175 3.598660 3.566776 2.398177 6.173970 1.240495 3.324902 7.025381 5.501149 0.000000 3.907692 5.152546 3.844318 4.285120 2.972575 6.649885 1.876753 3.842634 7.063002 6.199048 0.965046 0.000000 3.428481 2.666886 3.466320 3.715167 4.804205 0.981024 5.714687 7.079757 3.221805 2.972380 6.737206 7.188608 0.000000 3.438228 2.985248 3.056936 3.854332 4.820470 1.618392 5.621890 6.954879 2.198521 3.377690 6.565671 6.895964 1.037191 0.000000 3.422774 4.762852 3.614329 3.257549 2.841672 6.197562 1.821475 2.333489 6.959902 5.073284 1.001973 1.610334 6.646419 6.467129 0.000000 3.384604 2.839231 3.581016 3.259055 4.824020 1.597549 5.647793 6.496750 3.793160 2.081887 6.590809 7.128618 1.031028 1.687126 6.367419 0.000000 3.723679 3.727417 2.789275 4.254763 4.978680 2.880913 5.564779 6.798147 0.963339 4.184369 6.342229 6.482357 2.501948 1.474317 6.234258 2.965504 0.000000 3.128520 3.416980 1.983183 3.784163 4.253567 3.074923 4.737102 6.138653 1.578138 4.147977 5.461913 5.548356 2.962623 2.056489 5.392576 3.338603 0.969175 0.000000 3.666811 4.987901 3.813300 2.921454 3.696283 6.113998 3.018101 0.962967 6.804482 4.302234 2.587012 3.129191 6.361276 6.201630 1.611230 5.871420 6.019466 5.311268 0.000000 3.089528 4.312884 3.376816 2.100857 3.429378 5.324804 3.050823 1.563713 6.285842 3.341080 3.010176 3.664355 5.536560 5.457842 2.178926 4.981420 5.437636 4.823475 0.966811 0.000000 3.573518 3.419081 3.971676 2.827466 4.944920 2.851507 5.584343 5.612393 4.849449 0.969987 6.362907 7.009889 2.516902 2.995960 5.952654 1.498283 3.957346 4.146999 5.158676 4.206929 0.000000 4.406342 4.180563 4.908925 3.531531 5.700812 3.583021 6.326422 6.050954 5.696434 1.576404 7.071455 7.773398 3.222665 3.813115 6.615797 2.207875 4.839827 5.089109 5.717459 4.755352 0.963369 0.000000 2.091643 2.463805 3.171003 2.841798 0.964975 4.269040 1.792757 5.130192 6.411664 4.501991 2.942844 3.591788 5.105278 5.289658 3.452176 5.127111 5.648938 5.007303 4.323596 4.023660 5.240093 5.902802 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2731,-.4542,.556;-.7739,-.7165,1.4565;.0351,-1.0063,-.6967;.4324,.9554,.4243;1.5169,-1.0639,1.1048;-2.5112,-.5227,1.0039;2.5203,-.9221,.5409;3.2721,2.3872,-1.3448;-2.9861,-1.7748,-2.3668;-1.1473,2.1198,.4225;3.5649,-.6739,-.0803;3.8637,-1.3539,-.6965;-3.1315,-.0928,.3772;-2.9831,-.5456,-.544;3.4415,.1945,-.5646;-2.8246,.8902,.3276;-2.519,-1.143,-1.8094;-1.573,-1.354,-1.804;2.8185,1.5607,-1.149;1.953,1.7719,-.7735;-2.101,2.2008,.2655;-2.4121,3.0388,.6248;1.589,-1.0544,2.0671; 1.2153452 0.5179017 0.4817989 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= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517600321 -783.901517600 1 7.815360238617e+02 -3.227568626650e+03 9.713567107740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.73D+01 7.95D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.78D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.48D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.05D-05 6.82D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.30D-08 2.12D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.70D-11 8.20D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.07D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.383 -0.295 62.653 -1.755 0.642 58.571 74.986 -0.106 74.199 -2.678 1.363 71.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2925.200S Wed Jun 28 12:09:22 2023 -24.80311 -24.80085 -24.79462 -19.34760 -19.31758 -19.31284 -19.30143 -19.30057 -19.28545 -7.02143 -1.35827 -1.31610 -1.31087 -1.25398 -1.22378 -1.19398 -1.19081 -1.18635 -1.17173 -0.75545 -0.75148 -0.74981 -0.73964 -0.72625 -0.71581 -0.71343 -0.70112 -0.68434 -0.65983 -0.65611 -0.60947 -0.60083 -0.57680 -0.57017 -0.56549 -0.56179 -0.55108 -0.54634 -0.54292 -0.53336 -0.52484 -0.51385 -0.50399 -0.49862 -0.49266 -0.47927 -0.14466 -0.12297 -0.11100 -0.10594 -0.08106 -0.06870 -0.05076 -0.04024 -0.02687 -0.02003 -0.00496 -0.00193 0.00734 0.00958 0.01136 0.01556 0.02297 0.02811 0.03753 0.04279 0.04915 0.05258 0.06429 0.06731 0.07188 0.07832 0.08524 0.09147 0.09556 0.10268 0.11260 0.11765 0.12228 0.12919 0.13676 0.13989 0.14329 0.14767 0.16138 0.17139 0.17837 0.18443 0.18785 0.19562 0.20097 0.21597 0.22941 0.23882 0.25337 0.27597 0.27961 0.31612 0.32244 0.33676 0.34398 0.35831 0.36433 0.36615 0.36824 0.37210 0.39005 0.39840 0.40367 0.41080 0.42753 0.43642 0.44070 0.45364 0.46369 0.47784 0.48680 0.51584 0.53493 0.61713 0.74686 0.76892 0.77921 0.79986 0.80522 0.81064 0.82432 0.83082 0.84732 0.85755 0.86079 0.87633 0.88559 0.88810 0.89896 0.90682 0.92246 0.93139 0.95356 1.03791 1.05011 1.08285 1.09805 1.10438 1.11204 1.12981 1.15127 1.16898 1.18251 1.18457 1.20455 1.21417 1.21909 1.24167 1.25510 1.26567 1.27725 1.28183 1.28725 1.28903 1.30475 1.31775 1.32867 1.34799 1.35938 1.36949 1.38403 1.38910 1.41334 1.43306 1.45258 1.48365 1.50320 1.52669 1.56087 1.56998 1.59013 1.60807 1.65534 1.71189 1.72445 1.75641 1.79281 1.83165 1.84990 1.86254 1.86799 1.87075 1.87870 1.89093 1.95457 1.98889 2.01128 2.03616 2.06283 2.07203 2.08350 2.09752 2.12046 2.15727 2.17411 2.21856 2.23377 2.31260 2.32391 2.32523 2.39272 2.47726 2.50101 2.50598 2.52181 2.53835 2.58592 2.59291 2.68987 2.69670 2.93552 2.97560 2.98017 2.98152 2.98587 2.98978 3.00712 3.03684 3.07969 3.09129 3.12006 3.12714 3.13464 3.15980 3.18751 3.19771 3.31669 3.43219 3.48852 3.54726 3.56028 3.56592 3.62486 3.62897 3.64769 3.65557 3.66245 3.66857 3.67769 3.68330 3.69510 3.70015 3.71892 3.74080 3.74837 3.75674 3.77892 3.80598 3.83561 3.94179 4.08768 4.10498 4.23316 4.49806 4.52751 4.78306 4.79413 4.80043 4.83259 4.87805 4.93553 5.10041 5.13653 5.20467 5.20862 5.34601 5.46910 5.48694 5.49555 5.50219 5.51837 5.63638 5.77528 6.15751 6.16751 6.23389 6.26889 6.33318 6.37327 6.41312 6.47517 6.48095 14.38735 49.69465 49.70389 49.73190 49.73423 49.74196 49.76935 66.67793 66.69384 66.70062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.965465 -0.402836 -0.398572 -0.427272 -0.742873 0.336562 0.585353 0.328943 0.343896 0.324330 -0.618704 0.320424 -0.457124 0.470397 0.448388 0.457435 -0.617710 0.336388 -0.613506 0.310967 -0.617023 0.338277 0.328795 1.00000 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 0.965465 -0.402836 -0.398572 -0.427272 0.171276 0.150108 0.807270 0.062575 0.026403 0.045584 1.00000 2.72961791e-01 4.61251285e-01 -3.25874351e-01 6.73827163e+01 -2.95106412e-01 6.26530160e+01 -1.75529110e+00 6.42142119e-01 5.85707463e+01 -3.6775 -0.0013 -0.0011 -0.0005 4.1985 5.3515 20.0742 34.9010 49.0682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9015176 3.083E-9 2.517E-5 0.1719896 0.1910522 -783.7104654 -783.7095212 -783.7777678 10.1316796,0.847173,-10.9788526,-3.6684424,-4.4511873,-2.8818029 C01 [X(B1F3H13O6)] 0.3048988 -0.2507091 0.4874799 2.0422748 -0.0769337 -0.1290714 -0.108926 1.8002842 -0.0463965 -0.2224639 0.0075167 1.811366 -1.1705612 0.0777336 -0.0996562 0.0666664 -0.4502865 -0.030029 -0.1465097 -0.017339 -0.6022247 -0.550039 0.0219232 0.0319648 0.0777889 -0.9309415 -0.2655285 0.0752238 -0.2920655 -0.5948303 -0.6842004 0.0127703 0.0462195 -0.0075043 -0.7788129 0.3285711 0.0568463 0.3235689 -0.7740305 -1.5448467 0.0947913 0.0631321 0.0709408 -0.4834739 0.0288033 0.0926156 -0.0027336 -0.8412428 0.6015844 -0.0800241 -0.0984975 -0.0958274 0.3095132 0.0464515 -0.1663622 0.0598519 0.5047138 1.7707074 -0.0668113 0.4548196 -0.0270523 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2211,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2212,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7960040511 23 23 23 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) -0.0216296366 0.000000 1.405685 0.000000 1.389543 2.318350 0.000000 1.424630 2.305575 2.294034 0.000000 1.489914 2.343527 2.333344 2.390995 0.000000 2.820970 1.805711 3.099904 3.344484 4.065529 0.000000 2.295385 3.425245 2.777564 2.810300 1.159720 5.068498 0.000000 4.547615 5.818138 4.734404 3.639237 4.581721 6.887049 3.882373 0.000000 4.572690 4.542195 3.536560 5.189387 5.730112 3.626945 6.285036 7.584968 0.000000 2.942967 3.041911 3.524676 1.962487 4.207109 3.030122 4.766386 4.767189 5.131208 0.000000 3.359931 4.603175 3.598660 3.566776 2.398177 6.173970 1.240495 3.324902 7.025381 5.501149 0.000000 3.907692 5.152546 3.844318 4.285120 2.972575 6.649885 1.876753 3.842634 7.063002 6.199048 0.965046 0.000000 3.428481 2.666886 3.466320 3.715167 4.804205 0.981024 5.714687 7.079757 3.221805 2.972380 6.737206 7.188608 0.000000 3.438228 2.985248 3.056936 3.854332 4.820470 1.618392 5.621890 6.954879 2.198521 3.377690 6.565671 6.895964 1.037191 0.000000 3.422774 4.762852 3.614329 3.257549 2.841672 6.197562 1.821475 2.333489 6.959902 5.073284 1.001973 1.610334 6.646419 6.467129 0.000000 3.384604 2.839231 3.581016 3.259055 4.824020 1.597549 5.647793 6.496750 3.793160 2.081887 6.590809 7.128618 1.031028 1.687126 6.367419 0.000000 3.723679 3.727417 2.789275 4.254763 4.978680 2.880913 5.564779 6.798147 0.963339 4.184369 6.342229 6.482357 2.501948 1.474317 6.234258 2.965504 0.000000 3.128520 3.416980 1.983183 3.784163 4.253567 3.074923 4.737102 6.138653 1.578138 4.147977 5.461913 5.548356 2.962623 2.056489 5.392576 3.338603 0.969175 0.000000 3.666811 4.987901 3.813300 2.921454 3.696283 6.113998 3.018101 0.962967 6.804482 4.302234 2.587012 3.129191 6.361276 6.201630 1.611230 5.871420 6.019466 5.311268 0.000000 3.089528 4.312884 3.376816 2.100857 3.429378 5.324804 3.050823 1.563713 6.285842 3.341080 3.010176 3.664355 5.536560 5.457842 2.178926 4.981420 5.437636 4.823475 0.966811 0.000000 3.573518 3.419081 3.971676 2.827466 4.944920 2.851507 5.584343 5.612393 4.849449 0.969987 6.362907 7.009889 2.516902 2.995960 5.952654 1.498283 3.957346 4.146999 5.158676 4.206929 0.000000 4.406342 4.180563 4.908925 3.531531 5.700812 3.583021 6.326422 6.050954 5.696434 1.576404 7.071455 7.773398 3.222665 3.813115 6.615797 2.207875 4.839827 5.089109 5.717459 4.755352 0.963369 0.000000 2.091643 2.463805 3.171003 2.841798 0.964975 4.269040 1.792757 5.130192 6.411664 4.501991 2.942844 3.591788 5.105278 5.289658 3.452176 5.127111 5.648938 5.007303 4.323596 4.023660 5.240093 5.902802 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2731,-.4542,.556;-.7739,-.7165,1.4565;.0351,-1.0063,-.6967;.4324,.9554,.4243;1.5169,-1.0639,1.1048;-2.5112,-.5227,1.0039;2.5203,-.9221,.5409;3.2721,2.3872,-1.3448;-2.9861,-1.7748,-2.3668;-1.1473,2.1198,.4225;3.5649,-.6739,-.0803;3.8637,-1.3539,-.6965;-3.1315,-.0928,.3772;-2.9831,-.5456,-.544;3.4415,.1945,-.5646;-2.8246,.8902,.3276;-2.519,-1.143,-1.8094;-1.573,-1.354,-1.804;2.8185,1.5607,-1.149;1.953,1.7719,-.7735;-2.101,2.2008,.2655;-2.4121,3.0388,.6248;1.589,-1.0544,2.0671; 1.2153452 0.5179017 0.4817989 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= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517600327 -783.901517600 1 7.815360294697e+02 -3.227568624752e+03 9.713567032673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT66.300S Wed Jun 28 12:09:31 2023 -24.80311 -24.80085 -24.79462 -19.34760 -19.31758 -19.31284 -19.30143 -19.30057 -19.28545 -7.02143 -1.35827 -1.31610 -1.31087 -1.25398 -1.22378 -1.19398 -1.19081 -1.18635 -1.17173 -0.75545 -0.75148 -0.74981 -0.73964 -0.72625 -0.71581 -0.71343 -0.70112 -0.68434 -0.65983 -0.65611 -0.60947 -0.60083 -0.57680 -0.57017 -0.56549 -0.56179 -0.55108 -0.54634 -0.54292 -0.53336 -0.52484 -0.51385 -0.50399 -0.49862 -0.49266 -0.47927 -0.14466 -0.12297 -0.11100 -0.10594 -0.08106 -0.06870 -0.05076 -0.04024 -0.02687 -0.02003 -0.00496 -0.00193 0.00734 0.00958 0.01136 0.01556 0.02297 0.02811 0.03753 0.04279 0.04915 0.05258 0.06429 0.06731 0.07188 0.07832 0.08524 0.09147 0.09556 0.10268 0.11260 0.11764 0.12228 0.12919 0.13676 0.13988 0.14329 0.14767 0.16138 0.17139 0.17837 0.18443 0.18785 0.19562 0.20097 0.21597 0.22941 0.23882 0.25337 0.27597 0.27961 0.31612 0.32244 0.33676 0.34398 0.35831 0.36433 0.36615 0.36824 0.37210 0.39005 0.39840 0.40367 0.41080 0.42753 0.43642 0.44070 0.45364 0.46369 0.47784 0.48680 0.51584 0.53493 0.61713 0.74686 0.76892 0.77921 0.79986 0.80522 0.81064 0.82432 0.83082 0.84732 0.85755 0.86079 0.87633 0.88559 0.88810 0.89896 0.90682 0.92246 0.93139 0.95356 1.03791 1.05011 1.08285 1.09805 1.10438 1.11204 1.12981 1.15127 1.16898 1.18251 1.18457 1.20455 1.21417 1.21909 1.24167 1.25510 1.26567 1.27725 1.28183 1.28725 1.28903 1.30475 1.31775 1.32867 1.34799 1.35938 1.36949 1.38403 1.38910 1.41334 1.43306 1.45258 1.48365 1.50320 1.52669 1.56087 1.56998 1.59013 1.60807 1.65534 1.71189 1.72445 1.75641 1.79281 1.83165 1.84990 1.86254 1.86799 1.87075 1.87870 1.89093 1.95457 1.98889 2.01128 2.03616 2.06283 2.07203 2.08350 2.09752 2.12046 2.15727 2.17411 2.21856 2.23377 2.31260 2.32391 2.32523 2.39272 2.47726 2.50101 2.50598 2.52181 2.53835 2.58592 2.59291 2.68987 2.69670 2.93552 2.97560 2.98017 2.98152 2.98587 2.98978 3.00712 3.03684 3.07969 3.09129 3.12006 3.12714 3.13464 3.15980 3.18751 3.19771 3.31669 3.43219 3.48852 3.54726 3.56028 3.56592 3.62486 3.62897 3.64769 3.65557 3.66245 3.66857 3.67769 3.68330 3.69510 3.70015 3.71892 3.74080 3.74837 3.75674 3.77892 3.80598 3.83561 3.94179 4.08768 4.10498 4.23316 4.49806 4.52751 4.78306 4.79413 4.80043 4.83259 4.87805 4.93553 5.10041 5.13653 5.20467 5.20862 5.34601 5.46910 5.48694 5.49555 5.50219 5.51837 5.63638 5.77528 6.15751 6.16751 6.23389 6.26889 6.33318 6.37327 6.41312 6.47517 6.48095 14.38735 49.69465 49.70389 49.73190 49.73423 49.74196 49.76935 66.67793 66.69384 66.70062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.965464 -0.402836 -0.398572 -0.427272 -0.742873 0.336562 0.585353 0.328943 0.343897 0.324330 -0.618704 0.320423 -0.457123 0.470397 0.448388 0.457435 -0.617710 0.336388 -0.613507 0.310967 -0.617023 0.338277 0.328795 1.00000 0.6938 1.1724 -0.8283 1.5943 -16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095 15.9914 -0.8696 -15.1218 0.5022 -0.0046 5.9095 31.0481 49.4600 -0.9157 -4.6337 -4.1994 -40.4743 -4.3947 -19.8376 -12.4126 -34.7037 -1357.3984 -346.7424 -326.9344 13.2331 -70.0376 -7.1276 38.4928 66.7535 30.6608 -153.6643 -257.5508 -101.5221 53.4939 -32.5504 39.9949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015176 RMSD=3.271e-09 Dipole=0.3048988,-0.2507099,0.4874798 Quadrupole=10.131681,0.8471742,-10.9788553,-3.6684455,-4.4511898,-2.8818026 PG=C01 [X(B1F3H13O6)] 0 0.1147050738 -0.0516445888 -0.8232947158 0 -1.1100654094 -0.0877159765 -1.5121971871 0 0.2935841938 1.1441301865 -0.1384913499 0 0.1605682051 -1.1333080652 0.1027034812 0 1.2106538819 -0.1835139259 -1.8239699016 0 -2.66192254 0.4420078504 -0.7560728529 0 2.3119031488 -0.229269649 -1.4632651161 0 3.2210731738 -1.9818459806 1.8795934245 0 -2.0461316362 3.4335439307 1.2000052222 0 -1.4652930042 -1.6629155506 1.065744137 0 3.4577593285 -0.3375050734 -1.0005276688 0 3.9841881492 0.4710043967 -0.9782064676 0 -3.1226654225 0.6053048311 0.0944904189 0 -2.6774734286 1.441580669 0.5166422873 0 3.3871862469 -0.7238713582 -0.0787415487 0 -2.9154395593 -0.2211497566 0.6750504821 0 -1.8200331707 2.5063879533 1.0685412317 0 -0.8970348515 2.4361037093 0.7814256938 0 2.8170325779 -1.3245994724 1.3033263744 0 1.8642878263 -1.4872338123 1.2798516609 0 -2.3402471325 -1.4030849204 1.3941015121 0 -2.8226480235 -2.190141924 1.6696217468 0 1.0095970241 -0.7463772503 -2.5815566986 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2212,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.7960040511 23 23 23 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) -0.0216296366 0.000000 1.405685 0.000000 1.389543 2.318350 0.000000 1.424630 2.305575 2.294034 0.000000 1.489914 2.343527 2.333344 2.390995 0.000000 2.820970 1.805711 3.099904 3.344484 4.065529 0.000000 2.295385 3.425245 2.777564 2.810300 1.159720 5.068498 0.000000 4.547615 5.818138 4.734404 3.639237 4.581721 6.887049 3.882373 0.000000 4.572690 4.542195 3.536560 5.189387 5.730112 3.626945 6.285036 7.584968 0.000000 2.942967 3.041911 3.524676 1.962487 4.207109 3.030122 4.766386 4.767189 5.131208 0.000000 3.359931 4.603175 3.598660 3.566776 2.398177 6.173970 1.240495 3.324902 7.025381 5.501149 0.000000 3.907692 5.152546 3.844318 4.285120 2.972575 6.649885 1.876753 3.842634 7.063002 6.199048 0.965046 0.000000 3.428481 2.666886 3.466320 3.715167 4.804205 0.981024 5.714687 7.079757 3.221805 2.972380 6.737206 7.188608 0.000000 3.438228 2.985248 3.056936 3.854332 4.820470 1.618392 5.621890 6.954879 2.198521 3.377690 6.565671 6.895964 1.037191 0.000000 3.422774 4.762852 3.614329 3.257549 2.841672 6.197562 1.821475 2.333489 6.959902 5.073284 1.001973 1.610334 6.646419 6.467129 0.000000 3.384604 2.839231 3.581016 3.259055 4.824020 1.597549 5.647793 6.496750 3.793160 2.081887 6.590809 7.128618 1.031028 1.687126 6.367419 0.000000 3.723679 3.727417 2.789275 4.254763 4.978680 2.880913 5.564779 6.798147 0.963339 4.184369 6.342229 6.482357 2.501948 1.474317 6.234258 2.965504 0.000000 3.128520 3.416980 1.983183 3.784163 4.253567 3.074923 4.737102 6.138653 1.578138 4.147977 5.461913 5.548356 2.962623 2.056489 5.392576 3.338603 0.969175 0.000000 3.666811 4.987901 3.813300 2.921454 3.696283 6.113998 3.018101 0.962967 6.804482 4.302234 2.587012 3.129191 6.361276 6.201630 1.611230 5.871420 6.019466 5.311268 0.000000 3.089528 4.312884 3.376816 2.100857 3.429378 5.324804 3.050823 1.563713 6.285842 3.341080 3.010176 3.664355 5.536560 5.457842 2.178926 4.981420 5.437636 4.823475 0.966811 0.000000 3.573518 3.419081 3.971676 2.827466 4.944920 2.851507 5.584343 5.612393 4.849449 0.969987 6.362907 7.009889 2.516902 2.995960 5.952654 1.498283 3.957346 4.146999 5.158676 4.206929 0.000000 4.406342 4.180563 4.908925 3.531531 5.700812 3.583021 6.326422 6.050954 5.696434 1.576404 7.071455 7.773398 3.222665 3.813115 6.615797 2.207875 4.839827 5.089109 5.717459 4.755352 0.963369 0.000000 2.091643 2.463805 3.171003 2.841798 0.964975 4.269040 1.792757 5.130192 6.411664 4.501991 2.942844 3.591788 5.105278 5.289658 3.452176 5.127111 5.648938 5.007303 4.323596 4.023660 5.240093 5.902802 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2731,-.4542,.556;-.7739,-.7165,1.4565;.0351,-1.0063,-.6967;.4324,.9554,.4243;1.5169,-1.0639,1.1048;-2.5112,-.5227,1.0039;2.5203,-.9221,.5409;3.2721,2.3872,-1.3448;-2.9861,-1.7748,-2.3668;-1.1473,2.1198,.4225;3.5649,-.6739,-.0803;3.8637,-1.3539,-.6965;-3.1315,-.0928,.3772;-2.9831,-.5456,-.544;3.4415,.1945,-.5646;-2.8246,.8902,.3276;-2.519,-1.143,-1.8094;-1.573,-1.354,-1.804;2.8185,1.5607,-1.149;1.953,1.7719,-.7735;-2.101,2.2008,.2655;-2.4121,3.0388,.6248;1.589,-1.0544,2.0671; 1.2153452 0.5179017 0.4817989 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= 298 RedAO= T EigKep= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517600327 -783.901517600 1 7.815360294697e+02 -3.227568624752e+03 9.713567032673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1043.099S Wed Jun 28 12:12:00 2023 -24.80311 -24.80085 -24.79462 -19.34760 -19.31758 -19.31284 -19.30143 -19.30057 -19.28545 -7.02143 -1.35827 -1.31610 -1.31087 -1.25398 -1.22378 -1.19398 -1.19081 -1.18635 -1.17173 -0.75545 -0.75148 -0.74981 -0.73964 -0.72625 -0.71581 -0.71343 -0.70112 -0.68434 -0.65983 -0.65611 -0.60947 -0.60083 -0.57680 -0.57017 -0.56549 -0.56179 -0.55108 -0.54634 -0.54292 -0.53336 -0.52484 -0.51385 -0.50399 -0.49862 -0.49266 -0.47927 -0.14466 -0.12297 -0.11100 -0.10594 -0.08106 -0.06870 -0.05076 -0.04024 -0.02687 -0.02003 -0.00496 -0.00193 0.00734 0.00958 0.01136 0.01556 0.02297 0.02811 0.03753 0.04279 0.04915 0.05258 0.06429 0.06731 0.07188 0.07832 0.08524 0.09147 0.09556 0.10268 0.11260 0.11764 0.12228 0.12919 0.13676 0.13988 0.14329 0.14767 0.16138 0.17139 0.17837 0.18443 0.18785 0.19562 0.20097 0.21597 0.22941 0.23882 0.25337 0.27597 0.27961 0.31612 0.32244 0.33676 0.34398 0.35831 0.36433 0.36615 0.36824 0.37210 0.39005 0.39840 0.40367 0.41080 0.42753 0.43642 0.44070 0.45364 0.46369 0.47784 0.48680 0.51584 0.53493 0.61713 0.74686 0.76892 0.77921 0.79986 0.80522 0.81064 0.82432 0.83082 0.84732 0.85755 0.86079 0.87633 0.88559 0.88810 0.89896 0.90682 0.92246 0.93139 0.95356 1.03791 1.05011 1.08285 1.09805 1.10438 1.11204 1.12981 1.15127 1.16898 1.18251 1.18457 1.20455 1.21417 1.21909 1.24167 1.25510 1.26567 1.27725 1.28183 1.28725 1.28903 1.30475 1.31775 1.32867 1.34799 1.35938 1.36949 1.38403 1.38910 1.41334 1.43306 1.45258 1.48365 1.50320 1.52669 1.56087 1.56998 1.59013 1.60807 1.65534 1.71189 1.72445 1.75641 1.79281 1.83165 1.84990 1.86254 1.86799 1.87075 1.87870 1.89093 1.95457 1.98889 2.01128 2.03616 2.06283 2.07203 2.08350 2.09752 2.12046 2.15727 2.17411 2.21856 2.23377 2.31260 2.32391 2.32523 2.39272 2.47726 2.50101 2.50598 2.52181 2.53835 2.58592 2.59291 2.68987 2.69670 2.93552 2.97560 2.98017 2.98152 2.98587 2.98978 3.00712 3.03684 3.07969 3.09129 3.12006 3.12714 3.13464 3.15980 3.18751 3.19771 3.31669 3.43219 3.48852 3.54726 3.56028 3.56592 3.62486 3.62897 3.64769 3.65557 3.66245 3.66857 3.67769 3.68330 3.69510 3.70015 3.71892 3.74080 3.74837 3.75674 3.77892 3.80598 3.83561 3.94179 4.08768 4.10498 4.23316 4.49806 4.52751 4.78306 4.79413 4.80043 4.83259 4.87805 4.93553 5.10041 5.13653 5.20467 5.20862 5.34601 5.46910 5.48694 5.49555 5.50219 5.51837 5.63638 5.77528 6.15751 6.16751 6.23389 6.26889 6.33318 6.37327 6.41312 6.47517 6.48095 14.38735 49.69465 49.70389 49.73190 49.73423 49.74196 49.76935 66.67793 66.69384 66.70062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.965464 -0.402836 -0.398572 -0.427272 -0.742873 0.336562 0.585353 0.328943 0.343897 0.324330 -0.618704 0.320423 -0.457123 0.470397 0.448388 0.457435 -0.617710 0.336388 -0.613507 0.310967 -0.617023 0.338277 0.328795 1.00000 0.6938 1.1724 -0.8283 1.5943 -16.2838 -33.1449 -47.3970 0.5022 -0.0046 5.9095 15.9914 -0.8696 -15.1218 0.5022 -0.0046 5.9095 31.0481 49.4600 -0.9157 -4.6337 -4.1994 -40.4743 -4.3947 -19.8376 -12.4126 -34.7037 -1357.3984 -346.7424 -326.9344 13.2331 -70.0376 -7.1276 38.4928 66.7535 30.6608 -153.6643 -257.5508 -101.5221 53.4939 -32.5504 39.9949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015176 RMSD=3.271e-09 Dipole=0.3048988,-0.2507099,0.4874798 Quadrupole=10.131681,0.8471742,-10.9788553,-3.6684455,-4.4511898,-2.8818026 PG=C01 [X(B1F3H13O6)] 0 0.1147050738 -0.0516445888 -0.8232947158 0 -1.1100654094 -0.0877159765 -1.5121971871 0 0.2935841938 1.1441301865 -0.1384913499 0 0.1605682051 -1.1333080652 0.1027034812 0 1.2106538819 -0.1835139259 -1.8239699016 0 -2.66192254 0.4420078504 -0.7560728529 0 2.3119031488 -0.229269649 -1.4632651161 0 3.2210731738 -1.9818459806 1.8795934245 0 -2.0461316362 3.4335439307 1.2000052222 0 -1.4652930042 -1.6629155506 1.065744137 0 3.4577593285 -0.3375050734 -1.0005276688 0 3.9841881492 0.4710043967 -0.9782064676 0 -3.1226654225 0.6053048311 0.0944904189 0 -2.6774734286 1.441580669 0.5166422873 0 3.3871862469 -0.7238713582 -0.0787415487 0 -2.9154395593 -0.2211497566 0.6750504821 0 -1.8200331707 2.5063879533 1.0685412317 0 -0.8970348515 2.4361037093 0.7814256938 0 2.8170325779 -1.3245994724 1.3033263744 0 1.8642878263 -1.4872338123 1.2798516609 0 -2.3402471325 -1.4030849204 1.3941015121 0 -2.8226480235 -2.190141924 1.6696217468 0 1.0095970241 -0.7463772503 -2.5815566986 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1147,-.0516,-.8233;-1.1101,-.0877,-1.5122;.2936,1.1441,-.1385;.1606,-1.1333,.1027;1.2107,-.1835,-1.824;-2.6619,.442,-.7561;2.3119,-.2293,-1.4633;3.2211,-1.9818,1.8796;-2.0461,3.4335,1.2;-1.4653,-1.6629,1.0657;3.4578,-.3375,-1.0005;3.9842,.471,-.9782;-3.1227,.6053,.0945;-2.6775,1.4416,.5166;3.3872,-.7239,-.0787;-2.9154,-.2212,.6751;-1.82,2.5064,1.0685;-.897,2.4361,.7814;2.817,-1.3246,1.3033;1.8643,-1.4872,1.2799;-2.3402,-1.4031,1.3941;-2.8226,-2.1901,1.6696;1.0096,-.7464,-2.5816; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 690.7960040511 23 23 23 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) -0.0216296366 0.000000 1.405685 0.000000 1.389543 2.318350 0.000000 1.424630 2.305575 2.294034 0.000000 1.489914 2.343527 2.333344 2.390995 0.000000 2.820970 1.805711 3.099904 3.344484 4.065529 0.000000 2.295385 3.425245 2.777564 2.810300 1.159720 5.068498 0.000000 4.547615 5.818138 4.734404 3.639237 4.581721 6.887049 3.882373 0.000000 4.572690 4.542195 3.536560 5.189387 5.730112 3.626945 6.285036 7.584968 0.000000 2.942967 3.041911 3.524676 1.962487 4.207109 3.030122 4.766386 4.767189 5.131208 0.000000 3.359931 4.603175 3.598660 3.566776 2.398177 6.173970 1.240495 3.324902 7.025381 5.501149 0.000000 3.907692 5.152546 3.844318 4.285120 2.972575 6.649885 1.876753 3.842634 7.063002 6.199048 0.965046 0.000000 3.428481 2.666886 3.466320 3.715167 4.804205 0.981024 5.714687 7.079757 3.221805 2.972380 6.737206 7.188608 0.000000 3.438228 2.985248 3.056936 3.854332 4.820470 1.618392 5.621890 6.954879 2.198521 3.377690 6.565671 6.895964 1.037191 0.000000 3.422774 4.762852 3.614329 3.257549 2.841672 6.197562 1.821475 2.333489 6.959902 5.073284 1.001973 1.610334 6.646419 6.467129 0.000000 3.384604 2.839231 3.581016 3.259055 4.824020 1.597549 5.647793 6.496750 3.793160 2.081887 6.590809 7.128618 1.031028 1.687126 6.367419 0.000000 3.723679 3.727417 2.789275 4.254763 4.978680 2.880913 5.564779 6.798147 0.963339 4.184369 6.342229 6.482357 2.501948 1.474317 6.234258 2.965504 0.000000 3.128520 3.416980 1.983183 3.784163 4.253567 3.074923 4.737102 6.138653 1.578138 4.147977 5.461913 5.548356 2.962623 2.056489 5.392576 3.338603 0.969175 0.000000 3.666811 4.987901 3.813300 2.921454 3.696283 6.113998 3.018101 0.962967 6.804482 4.302234 2.587012 3.129191 6.361276 6.201630 1.611230 5.871420 6.019466 5.311268 0.000000 3.089528 4.312884 3.376816 2.100857 3.429378 5.324804 3.050823 1.563713 6.285842 3.341080 3.010176 3.664355 5.536560 5.457842 2.178926 4.981420 5.437636 4.823475 0.966811 0.000000 3.573518 3.419081 3.971676 2.827466 4.944920 2.851507 5.584343 5.612393 4.849449 0.969987 6.362907 7.009889 2.516902 2.995960 5.952654 1.498283 3.957346 4.146999 5.158676 4.206929 0.000000 4.406342 4.180563 4.908925 3.531531 5.700812 3.583021 6.326422 6.050954 5.696434 1.576404 7.071455 7.773398 3.222665 3.813115 6.615797 2.207875 4.839827 5.089109 5.717459 4.755352 0.963369 0.000000 2.091643 2.463805 3.171003 2.841798 0.964975 4.269040 1.792757 5.130192 6.411664 4.501991 2.942844 3.591788 5.105278 5.289658 3.452176 5.127111 5.648938 5.007303 4.323596 4.023660 5.240093 5.902802 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2731,-.4542,.556;-.7739,-.7165,1.4565;.0351,-1.0063,-.6967;.4324,.9554,.4243;1.5169,-1.0639,1.1048;-2.5112,-.5227,1.0039;2.5203,-.9221,.5409;3.2721,2.3872,-1.3448;-2.9861,-1.7748,-2.3668;-1.1473,2.1198,.4225;3.5649,-.6739,-.0803;3.8637,-1.3539,-.6965;-3.1315,-.0928,.3772;-2.9831,-.5456,-.544;3.4415,.1945,-.5646;-2.8246,.8902,.3276;-2.519,-1.143,-1.8094;-1.573,-1.354,-1.804;2.8185,1.5607,-1.149;1.953,1.7719,-.7735;-2.101,2.2008,.2655;-2.4121,3.0388,.6248;1.589,-1.0544,2.0671; 1.2153452 0.5179017 0.4817989 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= 507 RedAO= T EigKep= 4.72D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906870536119 -783.925070607350 -0.018200071230 -783.943426629108 -0.018356021759 -783.943625316187 -0.000198687079 -783.943636630263 -0.000011314076 -783.943637618520 -0.000000988256 -783.943637667525 -0.000000049005 -783.943637676539 -0.000000009014 -783.943637676629 -0.000000000090 -783.943637677 9 7.814136984906e+02 -3.227732617849e+03 9.716009072675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT976.700S Wed Jun 28 12:14:04 2023 -24.80000 -24.79770 -24.79168 -19.34644 -19.31523 -19.31230 -19.30040 -19.29964 -19.28473 -7.00990 -1.35318 -1.31178 -1.30667 -1.25172 -1.22151 -1.19161 -1.18883 -1.18435 -1.16993 -0.75218 -0.74825 -0.74761 -0.73706 -0.72448 -0.71355 -0.71118 -0.69881 -0.68061 -0.65583 -0.65219 -0.60821 -0.59940 -0.57455 -0.56787 -0.56419 -0.56051 -0.54935 -0.54604 -0.54115 -0.53236 -0.52317 -0.51363 -0.50325 -0.49865 -0.49256 -0.47951 -0.14425 -0.12271 -0.11132 -0.10607 -0.08190 -0.06927 -0.05178 -0.04084 -0.02872 -0.02178 -0.00804 -0.00367 0.00528 0.00869 0.01076 0.01464 0.02039 0.02560 0.03529 0.04133 0.04569 0.04950 0.06002 0.06293 0.06572 0.07229 0.07917 0.08854 0.09293 0.09851 0.10558 0.10662 0.11809 0.12121 0.12900 0.13425 0.13786 0.14312 0.15052 0.16514 0.17369 0.17523 0.17842 0.18661 0.19563 0.20551 0.21401 0.22657 0.23781 0.25092 0.25758 0.27295 0.28013 0.29746 0.30981 0.31937 0.33603 0.34149 0.34529 0.34791 0.35543 0.36447 0.37134 0.37840 0.38295 0.38952 0.40129 0.40644 0.41348 0.41520 0.42321 0.43423 0.44349 0.46587 0.47664 0.50303 0.51214 0.52038 0.53815 0.54811 0.55191 0.55933 0.57173 0.57615 0.58618 0.60264 0.60973 0.61607 0.64844 0.65284 0.66733 0.67960 0.68468 0.70458 0.71013 0.71680 0.72129 0.72777 0.74132 0.74814 0.76781 0.77295 0.80033 0.81034 0.81799 0.83021 0.84043 0.86047 0.86252 0.87458 0.87901 0.88216 0.90235 0.91042 0.92109 0.93385 0.93891 0.94719 0.95757 0.96446 0.97158 0.98346 0.98519 1.00162 1.00793 1.01948 1.02118 1.02727 1.04054 1.05154 1.05671 1.06548 1.07506 1.07953 1.09008 1.10327 1.11041 1.12658 1.14323 1.15218 1.15621 1.17376 1.17889 1.18963 1.19461 1.19949 1.20963 1.22326 1.22813 1.23674 1.25133 1.26422 1.27068 1.28888 1.29908 1.31259 1.32568 1.33754 1.34445 1.35205 1.37403 1.37653 1.38799 1.40376 1.40539 1.41593 1.43137 1.43850 1.45511 1.47202 1.48188 1.49482 1.50638 1.50927 1.52895 1.54531 1.55511 1.57402 1.58648 1.60331 1.61239 1.62423 1.64865 1.65481 1.67743 1.70231 1.74794 1.79011 1.80585 1.83792 1.85738 1.86349 1.91344 1.93950 1.99094 2.00116 2.02810 2.05276 2.06926 2.08815 2.12107 2.13022 2.16235 2.18022 2.33063 2.42227 2.47337 2.50004 2.55007 2.55835 2.56967 2.59291 2.60867 2.62838 2.64346 2.64988 2.66492 2.68157 2.70960 2.75806 2.79595 2.80834 2.81521 2.85696 2.96417 2.98162 2.99113 3.00570 3.02074 3.04249 3.05416 3.09558 3.10962 3.12976 3.14895 3.17610 3.17865 3.18663 3.19773 3.20548 3.22063 3.24968 3.25074 3.25689 3.26222 3.27738 3.28491 3.29718 3.31025 3.32197 3.34496 3.34813 3.36653 3.37645 3.41935 3.44831 3.61061 3.61893 3.63004 3.63868 3.64361 3.72150 3.80489 3.81172 3.81812 3.82526 3.84879 3.90520 3.91497 3.92155 3.93188 3.95172 3.96341 3.98170 3.98873 4.08338 4.10036 4.14680 4.15685 4.16555 4.18521 4.19330 4.21030 4.31987 4.40192 4.45050 4.45584 4.48599 4.49085 4.50611 4.52165 4.55009 4.55956 4.56746 4.57594 4.59639 4.61415 4.62304 4.62860 4.64438 4.67726 4.69106 4.71068 4.74448 4.77823 4.79317 4.83526 4.84256 4.84775 4.86654 4.88956 4.90249 4.91755 4.92786 4.94820 4.95518 4.96607 4.98129 5.01076 5.02473 5.03476 5.04814 5.05934 5.06005 5.07645 5.09432 5.11260 5.11818 5.12206 5.13606 5.15538 5.15920 5.17334 5.21454 5.22348 5.24308 5.27898 5.28444 5.28978 5.30552 5.31493 5.32412 5.35090 5.35280 5.37226 5.38515 5.44288 5.44956 5.45437 5.46129 5.47574 5.53829 5.55777 5.59881 5.60429 5.61860 5.64832 5.65739 5.66702 5.67242 5.71539 5.77697 6.00202 6.28552 6.29223 6.33493 6.38357 6.44463 6.45402 6.49656 6.50222 6.50699 6.51262 6.52321 6.53470 6.55023 6.56683 6.58668 6.61318 6.63384 6.65946 6.72297 6.73230 6.74060 6.78615 6.79693 6.84987 6.86813 6.87222 6.88182 6.88991 6.89912 6.92068 6.94313 6.95687 6.99841 7.03432 7.07621 7.20405 7.21693 7.25878 7.32231 7.32522 7.54384 7.90189 7.91762 14.19228 14.20066 14.20160 14.20835 14.21360 14.21861 14.22506 14.24937 14.25764 14.26015 14.26604 14.28224 14.28452 14.29235 14.31294 14.33091 14.33650 14.42917 14.52932 14.53755 14.53984 14.54367 14.62455 14.66338 14.78627 14.80149 14.82054 14.89525 14.90593 14.92867 15.86150 19.20050 19.20815 19.21376 19.21826 19.24290 19.25974 19.26378 19.27720 19.36044 19.37393 19.39734 19.40904 19.46084 19.48465 19.50026 49.80367 49.83095 49.85752 49.87245 49.88925 49.98564 66.83436 66.92234 66.93932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.181819 -0.378865 -0.401676 -0.483379 -0.906143 0.325430 0.666802 0.267811 0.281451 0.328982 -0.641505 0.259527 -0.548413 0.545617 0.481047 0.532267 -0.584731 0.345114 -0.562903 0.319006 -0.580487 0.277145 0.276083 1.00000 0.6375 1.1331 -0.8702 1.5645 -15.0788 -33.4100 -46.9982 0.1890 0.1075 5.5247 16.7502 -1.5810 -15.1692 0.1890 0.1075 5.5247 29.6773 48.1903 -1.0420 -4.7732 -3.9795 -40.1823 -4.3856 -19.5166 -12.1573 -34.0106 -1329.7995 -350.8494 -325.5258 11.0265 -67.4154 -9.2571 37.0511 65.6838 29.0115 -155.0103 -254.7061 -102.2631 51.2232 -31.9669 39.7714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF18 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9436377 RMSD=8.156e-09 Dipole=0.289919,-0.2237642,0.4946985 Quadrupole=10.6221476,0.2180555,-10.840203,-3.7978837,-4.6858084,-2.6743459 PG=C01 [X(B1F3H13O6)] 0 0.1147050738 -0.0516445888 -0.8232947158 0 -1.1100654094 -0.0877159765 -1.5121971871 0 0.2935841938 1.1441301865 -0.1384913499 0 0.1605682051 -1.1333080652 0.1027034812 0 1.2106538819 -0.1835139259 -1.8239699016 0 -2.66192254 0.4420078504 -0.7560728529 0 2.3119031488 -0.229269649 -1.4632651161 0 3.2210731738 -1.9818459806 1.8795934245 0 -2.0461316362 3.4335439307 1.2000052222 0 -1.4652930042 -1.6629155506 1.065744137 0 3.4577593285 -0.3375050734 -1.0005276688 0 3.9841881492 0.4710043967 -0.9782064676 0 -3.1226654225 0.6053048311 0.0944904189 0 -2.6774734286 1.441580669 0.5166422873 0 3.3871862469 -0.7238713582 -0.0787415487 0 -2.9154395593 -0.2211497566 0.6750504821 0 -1.8200331707 2.5063879533 1.0685412317 0 -0.8970348515 2.4361037093 0.7814256938 0 2.8170325779 -1.3245994724 1.3033263744 0 1.8642878263 -1.4872338123 1.2798516609 0 -2.3402471325 -1.4030849204 1.3941015121 0 -2.8226480235 -2.190141924 1.6696217468 0 1.0095970241 -0.7463772503 -2.5815566986