Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF83 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:.5296,.0679,-.129;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8093,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.427,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.005,-.324;-3.2529,1.9314,-.3447;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5442,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141297/Gau-30695.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141297/" 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/ CONF83 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 3 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 1.3762 1.4161 1.3856 1.5049 1.6102 1.1522 0.9642 0.9915 1.2368 0.961 0.9615 0.9686 0.9632 1.0079 1.0197 1.0444 1.5088 1.5628 1.4421 0.9611 0.9624 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.0517 111.0214 111.0387 110.8315 106.4802 107.294 123.5153 118.4379 115.0198 112.2416 114.0835 111.0491 108.96 111.3991 107.209 113.3482 119.7924 107.4026 123.1316 119.6732 106.9872 111.6773 107.8133 107.1848 117.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 23 1 1 10 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4029 179.7154 173.0031 172.7594 179.373 178.8797 176.4242 179.9278 178.0217 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 76.9509 -46.2413 -162.6171 -44.2445 92.4569 -164.0387 -27.3373 77.2417 -146.0569 139.6611 18.665 -90.8421 32.5493 132.5314 -104.0772 118.8948 -6.0004 -116.3054 118.7995 114.5819 -103.1634 -123.5381 18.7166 6.5203 -113.0065 -114.8346 125.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 653.9031625831 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= 2.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00077 0.00143 0.00179 0.00219 0.00401 0.00588 0.00891 0.01164 0.01613 0.01722 0.01941 0.02117 0.02351 0.02620 0.02752 0.02958 0.03180 0.03342 0.03794 0.04399 0.05005 0.05518 0.07006 0.07436 0.08491 0.09747 0.10663 0.10899 0.10989 0.11623 0.12229 0.12426 0.12718 0.13211 0.14755 0.15389 0.15942 0.16045 0.16167 0.17077 0.17336 0.20967 0.25025 0.28609 0.29442 0.40287 0.41464 0.44271 0.45656 0.46024 0.48885 0.49805 0.53592 0.54570 0.54832 0.54966 0.55194 0.55241 0.55902 0.56635 0.69578 2.81974 -3.04475264e-09 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61848 2.68451 2.63550 2.85424 3.13025 2.11422 1.82466 1.86810 2.45360 1.81934 1.82176 1.83869 1.82185 1.89053 1.91291 1.97308 2.92578 3.06162 2.74745 1.82106 1.82822 1.82121 1.93142 1.94015 1.92624 1.93273 1.85310 1.87755 2.19833 2.03959 1.98975 1.95861 2.05080 1.92272 1.91004 1.95749 1.87923 1.98416 2.16841 1.88189 2.22826 2.23586 1.88539 1.92840 1.91743 1.89749 2.15896 2.84322 3.07681 3.17896 2.88440 2.98485 3.14047 3.11329 3.08950 3.12551 3.09822 1.48686 -0.67271 -2.70581 -0.77396 1.55773 -2.86785 -0.53616 1.34548 -2.60602 2.47793 0.35528 -1.78343 0.41509 2.18327 -1.90139 2.38922 0.07004 -1.67130 2.29271 1.94611 -1.31610 -2.17397 0.84701 -0.06980 -2.32477 -2.20620 1.82201 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00005 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00006 -0.00005 -0.00001 -0.00004 0.00003 -0.00007 -0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00009 -0.00002 -0.00001 0.00009 0.00001 -0.00000 -0.00007 -0.00003 -0.00002 0.00009 -0.00003 0.00000 0.00006 -0.00000 0.00008 -0.00004 0.00001 0.00010 0.00006 0.00011 -0.00048 -0.00062 -0.00049 -0.00062 -0.00049 -0.00062 0.00009 0.00007 0.00026 0.00021 0.00038 0.00034 0.00006 -0.00002 0.00004 -0.00004 -0.00051 0.00077 -0.00047 0.00080 -0.00014 -0.00008 -0.00019 -0.00012 0.00000 0.00002 0.00000 -0.00002 -0.00006 0.00011 0.00000 0.00000 -0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00009 0.00001 0.00002 0.00000 0.00001 0.00003 0.00006 -0.00000 0.00001 -0.00005 -0.00002 -0.00011 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00004 0.00019 0.00023 -0.00002 -0.00000 0.00001 0.00002 0.00018 0.00002 0.00016 0.00000 -0.00029 -0.00033 -0.00033 -0.00038 -0.00017 -0.00022 -0.00015 -0.00020 -0.00000 0.00000 0.00000 0.00001 -0.00005 0.00010 0.00000 -0.00000 -0.00013 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00007 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00006 -0.00004 -0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00010 0.00007 -0.00000 0.00010 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00009 -0.00008 -0.00001 -0.00005 0.00001 0.00008 -0.00005 0.00002 0.00006 0.00006 0.00008 -0.00052 -0.00067 -0.00052 -0.00067 -0.00052 -0.00067 0.00028 0.00030 0.00024 0.00021 0.00039 0.00036 0.00023 -0.00001 0.00020 -0.00004 -0.00080 0.00043 -0.00080 0.00043 -0.00031 -0.00029 -0.00034 -0.00032 2.61847 2.68451 2.63550 2.85425 3.13020 2.11433 1.82466 1.86810 2.45347 1.81934 1.82176 1.83869 1.82185 1.89052 1.91291 1.97307 2.92581 3.06169 2.74748 1.82106 1.82822 1.82121 1.93140 1.94016 1.92625 1.93273 1.85312 1.87752 2.19835 2.03953 1.98971 1.95859 2.05081 1.92268 1.91005 1.95752 1.87921 1.98414 2.16838 1.88192 2.22836 2.23593 1.88539 1.92850 1.91744 1.89749 2.15892 2.84324 3.07679 3.17906 2.88432 2.98484 3.14042 3.11330 3.08958 3.12546 3.09824 1.48692 -0.67266 -2.70573 -0.77447 1.55707 -2.86837 -0.53682 1.34496 -2.60668 2.47821 0.35558 -1.78319 0.41530 2.18366 -1.90103 2.38945 0.07004 -1.67110 2.29267 1.94531 -1.31566 -2.17477 0.84744 -0.07011 -2.32506 -2.20654 1.82169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001402 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.822269e-09 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 3 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 1.3856 1.4206 1.3946 1.5104 1.6565 1.1188 0.9656 0.9886 1.2984 0.9628 0.964 0.973 0.9641 1.0004 1.0123 1.0441 1.5483 1.6201 1.4539 0.9637 0.9675 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.662 111.1626 110.3653 110.7372 106.1749 107.5759 125.9548 116.8601 114.0043 112.2203 117.5024 110.164 109.4374 112.1558 107.6722 113.6839 124.2407 107.8242 127.6699 128.1056 108.0248 110.4892 109.8607 108.7179 123.6993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 20 23 1 1 10 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 162.9044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.288 182.1411 165.2642 171.0192 179.9355 178.3785 177.0152 179.0783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 85.1905 -38.5435 -155.0317 -44.3444 89.2516 -164.3155 -30.7195 77.0902 -149.3138 141.9752 20.3559 -102.1832 23.783 125.0921 -108.9418 136.892 4.0131 -95.7583 131.3628 111.5036 -75.4069 -124.5592 48.5304 -3.999 -133.1995 -126.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194613799 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:.5296,.0679,-.1289;.4106,-1.2236,-.5891;-.3059,.9299,-.8802;.2291,.1441,1.2215;1.9351,.5765,-.3039;-1.9001,1.0248,-.6743;2.8092,-.1177,-.0184;3.2812,-3.8188,-.9303;-4.6395,3.4269,-1.0396;-1.5854,-.0344,2.0612;3.7233,-.9056,.2528;4.0319,-.851,1.1636;-2.8274,1.0049,-.324;-3.2529,1.9314,-.3446;3.4525,-1.8561,.0552;-2.7873,.5892,.6333;-3.8886,3.2954,-.4537;-4.0042,3.8827,.2982;2.8554,-3.2627,-.2724;1.9247,-3.207,-.5111;-2.5443,.0293,1.9398;-2.912,-.8416,2.1193;2.0983,1.0485,-1.1287; 0.000000 1.376235 0.000000 1.416111 2.288193 0.000000 1.385576 2.276380 2.306673 0.000000 1.504908 2.376093 2.340779 2.329013 0.000000 2.667632 3.225219 1.610212 2.983788 3.879044 0.000000 2.289893 2.702281 3.397706 2.874572 1.152163 4.890133 0.000000 4.829095 3.884788 5.951458 5.445204 4.639231 7.097302 3.840875 0.000000 6.231521 6.880013 5.004079 6.292296 7.203640 3.661723 8.312139 10.735471 0.000000 3.046379 3.524545 3.349425 2.007329 4.284968 2.950211 4.862592 6.852360 5.560878 0.000000 3.360563 3.432794 4.570260 3.774881 2.388295 6.017347 1.236845 3.175247 9.506733 5.675537 0.000000 3.844677 4.040387 5.115221 3.931293 2.930500 6.487308 1.851976 3.708883 9.917100 5.746898 0.963197 0.000000 3.490744 3.939728 2.583181 3.531525 4.781790 0.991461 5.755478 7.807108 3.108374 2.883029 6.847956 7.260001 0.000000 4.222065 4.840964 3.158195 4.215592 5.362137 1.661485 6.407369 8.723621 2.154624 3.526034 7.554614 7.942575 1.019701 0.000000 3.504189 3.173073 4.770997 3.968828 2.889406 6.122261 1.855033 2.202907 9.725744 5.720449 1.007903 1.604514 6.911340 7.711484 0.000000 3.442978 3.873851 2.926370 3.105244 4.814490 1.639048 5.678502 7.661666 3.779182 1.967826 6.690784 6.989751 1.044400 1.724733 6.726697 0.000000 5.481056 6.238803 4.314250 5.449053 6.428869 3.026247 7.529911 10.111578 0.961474 4.766229 8.722840 9.085294 2.527650 1.508784 8.982663 3.117373 0.000000 5.940580 6.808293 4.877011 5.722828 6.824204 3.679774 7.907416 10.672389 1.549509 4.929771 9.090909 9.366794 3.170743 2.187554 9.412549 3.527140 0.961132 0.000000 4.064852 3.199235 5.285934 4.553613 3.948024 6.415516 3.155553 0.960970 10.075401 5.965595 2.566148 3.043409 7.107006 8.018394 1.562813 6.891784 9.408629 9.921539 0.000000 3.580168 2.496485 4.714441 4.136042 3.789126 5.706502 3.250960 1.545977 9.347627 5.385455 3.019093 3.577042 6.352816 7.296467 2.116528 6.158195 8.722315 9.277481 0.962389 0.000000 3.705344 4.086090 3.711255 2.867144 5.039665 2.870424 5.702289 7.548577 4.981068 0.968587 6.557596 6.680060 2.481283 3.055971 6.562594 1.442077 4.266578 4.435696 6.699770 6.037548 0.000000 4.210298 4.303624 4.350525 3.412375 5.601578 3.508820 6.150356 7.517958 5.584253 1.553997 6.893145 7.009388 3.063789 3.725220 6.767362 2.066690 4.968839 5.179676 6.696626 5.992331 0.962282 0.000000 2.102828 2.881344 2.419933 3.136120 0.964225 4.024194 1.760178 5.012895 7.145847 4.991767 2.892684 3.549887 4.991180 5.479866 3.416439 5.213841 6.430129 6.878196 4.460140 4.303588 5.657522 6.263021 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:-.4901,-.3473,.005;-1.0702,.4129,-.9848;.6543,-1.0109,-.5004;-.1631,.4319,1.103;-1.4302,-1.4212,.4824;2.0698,-.2826,-.7427;-2.531,-1.1408,.675;-4.8784,.8979,-1.5802;5.6495,-1.0515,-.796;1.3129,1.7874,1.2184;-3.7149,-.8163,.8261;-3.9294,-.5145,1.7153;2.8594,.3166,-.7199;3.7038,-.1906,-.4561;-3.9822,-.1038,.1651;2.6308,1.1044,-.0735;4.9531,-.9743,-.1376;5.3743,-.9631,.7263;-4.2107,1.0173,-.8994;-3.3924,1.2549,-1.3468;2.1621,2.0926,.8664;2.0276,2.9855,.5338;-1.343,-2.2693,.0321; 1.6590951 0.3505664 0.3293923 -24.79239 -24.77662 -24.76881 -19.33323 -19.30828 -19.30268 -19.29815 -19.29763 -19.28324 -6.99774 -1.34319 -1.30154 -1.28928 -1.24026 -1.20887 -1.19881 -1.19041 -1.18083 -1.16743 -0.75481 -0.74501 -0.73012 -0.72377 -0.71885 -0.71335 -0.70930 -0.69342 -0.66936 -0.64237 -0.63833 -0.60084 -0.59020 -0.56891 -0.55954 -0.55729 -0.54504 -0.53759 -0.53158 -0.52675 -0.52298 -0.50237 -0.50210 -0.49781 -0.49730 -0.48347 -0.47705 -0.13514 -0.12494 -0.10727 -0.09560 -0.08109 -0.05083 -0.04990 -0.04232 -0.03461 -0.01886 -0.00600 -0.00142 0.00613 0.00800 0.01910 0.02139 0.02779 0.03446 0.04074 0.04777 0.05305 0.06130 0.06495 0.07042 0.07428 0.08054 0.09068 0.09254 0.09596 0.09958 0.10955 0.13177 0.13468 0.14241 0.14408 0.14549 0.14693 0.16070 0.16351 0.17869 0.18383 0.18647 0.19278 0.20668 0.21307 0.21840 0.22624 0.23548 0.25935 0.26699 0.28071 0.29732 0.31032 0.32585 0.34463 0.35154 0.36333 0.36924 0.37297 0.37416 0.38122 0.39031 0.39730 0.40627 0.42169 0.42512 0.45290 0.47037 0.47396 0.49529 0.50352 0.51224 0.52142 0.63887 0.73660 0.75092 0.76969 0.78804 0.79812 0.80830 0.81737 0.83691 0.84317 0.84606 0.86379 0.87702 0.87913 0.88312 0.90619 0.91173 0.92723 0.93335 0.96806 1.03650 1.05649 1.06063 1.09145 1.09685 1.11310 1.13353 1.13728 1.16021 1.18000 1.19443 1.20022 1.21482 1.22900 1.23602 1.24627 1.25637 1.27275 1.27906 1.28522 1.29268 1.30970 1.31660 1.32645 1.33790 1.34065 1.36065 1.39142 1.41509 1.43051 1.44329 1.44850 1.46639 1.50958 1.51995 1.52944 1.57666 1.58629 1.60354 1.66348 1.70484 1.74519 1.76316 1.80365 1.81988 1.84790 1.85514 1.86217 1.87511 1.89086 1.90700 1.92628 1.94410 1.95661 1.98907 2.01021 2.07745 2.09122 2.09670 2.15379 2.17551 2.18635 2.22214 2.23077 2.31933 2.33906 2.38789 2.40016 2.41929 2.45410 2.48599 2.51354 2.54754 2.59616 2.61749 2.62932 2.70633 2.95440 2.96550 2.98729 3.00505 3.00691 3.01554 3.04135 3.06037 3.08436 3.12653 3.13361 3.14514 3.14616 3.15855 3.18577 3.21231 3.32993 3.44780 3.48054 3.51748 3.54657 3.56232 3.63803 3.65077 3.66254 3.66793 3.67563 3.68457 3.69582 3.69764 3.70954 3.71114 3.72948 3.73300 3.74580 3.78709 3.78939 3.84652 3.88694 3.96622 4.11989 4.14720 4.25206 4.52015 4.53330 4.77566 4.80296 4.80886 4.84548 4.89811 4.91382 5.11732 5.13907 5.21515 5.21942 5.36320 5.45842 5.46392 5.48239 5.56090 5.59922 5.69914 5.81883 6.16680 6.17855 6.21413 6.28177 6.30088 6.35829 6.40502 6.47675 6.50047 14.42483 49.68377 49.71374 49.71662 49.74223 49.75410 49.78056 66.69633 66.70311 66.71111 1-A. 3.2734 0.4247 -0.3627 3.3207 34.4803 -43.5853 -51.6721 -2.3293 2.4773 -0.9208 54.7393 -23.3262 -31.4131 -2.3293 2.4773 -0.9208 179.0045 23.8448 -1.0866 17.7970 -33.4230 -28.4893 -27.1247 0.7803 -1.7041 12.5638 -307.7121 -305.9033 -224.7517 -383.3458 87.0358 89.6049 14.9525 4.0260 -11.7035 -519.5867 -291.4127 -114.1024 -49.9986 14.7592 -42.1555 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:.5867,-.009,-.1906;.6095,-1.2529,-.8006;-.265,.8808,-.8982;.1957,-.11,1.1443;1.9621,.6147,-.2171;-1.904,1.0201,-.7028;2.8232,-.0488,.0476;2.9648,-3.9227,-.7736;-4.7944,3.3925,-.9924;-1.4732,-.2136,1.965;3.788,-.881,.2975;4.1876,-.8489,1.1743;-2.8174,.9813,-.3268;-3.2753,1.8839,-.3424;3.4962,-1.817,.0986;-2.75,.5616,.6269;-4.035,3.2307,-.421;-3.9092,4.0109,.1305;2.6579,-3.1469,-.293;1.7852,-2.9084,-.6357;-2.4225,-.0042,1.9255;-2.9153,-.7243,2.3347;2.138,1.1445,-1.0049; 0.000000 1.385639 0.000000 1.420582 2.308067 0.000000 1.394645 2.293542 2.316485 0.000000 1.510399 2.378645 2.344096 2.344892 0.000000 2.743204 3.390254 1.656457 3.016298 3.917516 0.000000 2.249444 2.658887 3.360899 2.847810 1.118799 4.904263 0.000000 4.616432 3.560246 5.789663 5.087456 4.679992 6.938326 3.962446 0.000000 6.416400 7.128781 5.180073 6.460261 7.346291 3.750589 8.423305 10.666052 0.000000 2.988523 3.614716 3.294724 1.862627 4.153084 2.970642 4.707650 6.399379 5.725437 0.000000 3.353589 3.383338 4.578260 3.770364 2.415707 6.083858 1.298392 3.328175 9.673896 5.559254 0.000000 3.941385 4.106841 5.207023 4.059767 3.005150 6.642610 1.941998 3.838903 10.166661 5.750892 0.964080 0.000000 3.547874 4.118248 2.617517 3.526219 4.794794 0.988558 5.746082 7.594846 3.188369 2.913221 6.891223 7.394117 0.000000 4.303680 5.014153 3.221365 4.270156 5.390463 1.660334 6.409298 8.534686 2.237431 3.601525 7.612113 8.090964 1.012270 0.000000 3.437700 3.075724 4.734873 3.860155 2.892471 6.152565 1.892665 2.340274 9.852147 5.545205 1.000425 1.603814 6.919085 7.729521 0.000000 3.482461 4.076320 2.933093 3.065325 4.787361 1.641364 5.636351 7.397838 3.849146 2.005420 6.703329 7.100658 1.044108 1.721615 6.704654 0.000000 5.648824 6.466717 4.467943 5.613353 6.546008 3.083412 7.616382 10.014555 0.964033 4.911099 8.866854 9.316618 2.559544 1.548254 9.081248 3.142212 0.000000 6.039541 6.999527 4.912814 5.904245 6.791694 3.695966 7.862118 10.536109 1.557799 5.210143 9.121666 9.500814 3.252623 2.269205 9.423699 3.672582 0.963664 0.000000 3.761174 2.835587 5.013179 4.165441 3.826133 6.192115 3.121138 0.962754 9.939311 5.546926 2.600063 3.126286 6.857240 7.779098 1.620139 6.621485 9.245789 9.723150 0.000000 3.168681 2.037101 4.316237 3.677718 3.552224 5.389522 3.117914 1.561817 9.116975 4.964067 2.998755 3.645403 6.033931 6.975702 2.158262 5.848258 8.462166 8.993808 0.967452 0.000000 3.678780 4.264305 3.662192 2.734373 4.919196 2.868139 5.571900 7.187649 5.067308 0.972995 6.479932 6.706081 2.489966 3.071710 6.454134 1.453889 4.309374 4.642531 6.372520 5.718267 0.000000 4.376395 4.746992 4.477979 3.387181 5.665096 3.645847 6.214293 7.380120 5.616818 1.573966 7.007763 7.198135 3.162604 3.754858 6.877664 2.144165 4.948689 5.316780 6.620754 5.973927 0.963745 0.000000 2.097663 2.850565 2.419797 3.156786 0.965568 4.055187 1.732365 5.139352 7.287828 4.868763 2.919106 3.594917 5.004265 5.503620 3.439916 5.186048 6.542110 6.787789 4.380985 4.084901 5.541231 6.338867 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:-.559,-.3475,-.0451;-1.2233,.2467,-1.1061;.6126,-1.0122,-.4963;-.2472,.5879,.9412;-1.4263,-1.4084,.5902;2.0982,-.3164,-.7259;-2.4997,-1.1457,.7652;-4.6078,1.2359,-1.5981;5.787,-.9943,-.738;1.1531,1.8014,1.1305;-3.7484,-.8099,.8824;-4.0587,-.5476,1.7567;2.8723,.2965,-.6769;3.7251,-.1853,-.4215;-3.9772,-.096,.22;2.6198,1.0747,-.0281;5.0623,-.9004,-.1092;5.3617,-1.2448,.7396;-3.9396,1.0419,-.9327;-3.0738,1.0583,-1.3642;2.076,2.0298,.9237;2.1422,2.9856,.8192;-1.324,-2.2854,.1994; 1.6629387 0.3529798 0.3333673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 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= 2.56D-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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 1.28784333e+00 1.67074329e-01 -1.42709983e-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 0.005237428 0.001386825 -0.000875426 0.002048761 -0.007847050 -0.002030718 -0.002666207 0.004550310 -0.003224859 -0.004857562 0.000380862 0.007617350 0.001195433 0.001246181 -0.001384911 -0.000327599 0.000272674 -0.000638716 -0.002674635 0.001184925 -0.000654778 0.001452714 -0.002955679 -0.001619331 -0.002427318 0.001040586 -0.002365951 0.004909541 -0.000223804 0.000640870 0.001969578 -0.001640114 0.000845505 0.001673547 0.000235885 0.001484858 -0.000075533 0.000379450 -0.000536180 0.000905645 -0.001942413 -0.000030921 0.000616965 0.000698030 0.000517919 -0.000414054 0.000870830 -0.001254141 0.000741563 -0.001136120 -0.000079892 -0.000025302 0.002662877 0.002380017 0.001059945 0.001463891 0.001002927 -0.004739695 0.000459485 -0.000742441 -0.000755028 0.000543185 -0.000597110 -0.001475202 -0.002172374 0.001868339 -0.001372985 0.000541559 -0.000322411 0.007847050 0.002290769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901970290204 -783.901970843119 -0.000000552915 -783.901970845262 -0.000000002143 -783.901970848824 -0.000000003562 -783.901970849047 -0.000000000223 -783.901970849 5 7.815385340151e+02 -3.158175401357e+03 9.370875694027e+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) PT10011.400S Wed Jun 28 10:42:38 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 0.952775 -0.354507 -0.437687 -0.369518 -0.804809 0.359938 0.608611 0.312641 0.323919 0.341916 -0.659197 0.316162 -0.606136 0.541722 0.470405 0.489223 -0.606608 0.319507 -0.585538 0.316421 -0.578660 0.314528 0.334891 1.00000 -24.79868 -24.78621 -24.77893 -19.34272 -19.31308 -19.30576 -19.29817 -19.29000 -19.26650 -7.01083 -1.34847 -1.30790 -1.29824 -1.24690 -1.21212 -1.19358 -1.18537 -1.17740 -1.15256 -0.76187 -0.75027 -0.74001 -0.73048 -0.71598 -0.70837 -0.70584 -0.68539 -0.66873 -0.64835 -0.64451 -0.59997 -0.58866 -0.56871 -0.56507 -0.55556 -0.54955 -0.54180 -0.53939 -0.53389 -0.52097 -0.51138 -0.49972 -0.49788 -0.49366 -0.48756 -0.46076 -0.13536 -0.12270 -0.10567 -0.09318 -0.07868 -0.05644 -0.04871 -0.04032 -0.03305 -0.01960 -0.00483 0.00356 0.00514 0.01307 0.01837 0.02459 0.02890 0.03295 0.04051 0.04231 0.05222 0.06285 0.06423 0.07184 0.07677 0.08393 0.08648 0.09002 0.09510 0.10199 0.10732 0.12405 0.12586 0.13832 0.14209 0.14483 0.14609 0.15415 0.17210 0.17349 0.17655 0.18659 0.19530 0.19923 0.20279 0.21443 0.23021 0.23444 0.24474 0.26435 0.27791 0.31350 0.32348 0.34005 0.34806 0.35402 0.36327 0.36784 0.37168 0.37721 0.38713 0.39146 0.39828 0.40307 0.41156 0.42709 0.45019 0.46773 0.47859 0.49132 0.51233 0.51654 0.52880 0.63762 0.73897 0.75505 0.77462 0.79174 0.79881 0.81515 0.82475 0.83592 0.84641 0.85850 0.87213 0.87584 0.88041 0.88970 0.91480 0.91930 0.92193 0.94963 0.96238 1.02360 1.05879 1.07291 1.09135 1.10188 1.12708 1.13407 1.15363 1.16077 1.18109 1.19865 1.20877 1.22659 1.23286 1.24377 1.24788 1.25937 1.26135 1.27220 1.28640 1.29282 1.30581 1.31186 1.31940 1.32761 1.33545 1.35083 1.35992 1.37617 1.39221 1.43940 1.44239 1.46052 1.49479 1.51115 1.52219 1.59296 1.61197 1.62635 1.67240 1.71780 1.74523 1.75041 1.79342 1.81568 1.85279 1.86740 1.87310 1.87798 1.88544 1.90026 1.90815 1.93994 1.96255 2.04675 2.07239 2.07944 2.09331 2.11722 2.15010 2.17551 2.18433 2.20845 2.24942 2.29383 2.33052 2.36344 2.39164 2.42709 2.47567 2.51277 2.52165 2.53214 2.58882 2.59528 2.62103 2.69143 2.89280 2.95656 2.96896 2.98449 2.99909 3.01862 3.03950 3.04056 3.07875 3.10888 3.12952 3.14360 3.15486 3.17020 3.18723 3.20071 3.31106 3.48229 3.50611 3.52464 3.55614 3.57593 3.63117 3.63729 3.65123 3.65814 3.67199 3.67734 3.69080 3.69650 3.70431 3.71160 3.71783 3.73707 3.74452 3.76511 3.78439 3.83415 3.85751 3.94565 4.10175 4.12327 4.23508 4.51734 4.53094 4.76588 4.79723 4.81900 4.84079 4.87441 4.90748 5.12081 5.13232 5.20189 5.22158 5.34298 5.45922 5.47775 5.50380 5.53688 5.57137 5.67109 5.75445 6.16274 6.17573 6.20206 6.27337 6.30113 6.35130 6.40910 6.49210 6.51975 14.40237 49.67751 49.71737 49.72347 49.73917 49.75043 49.78037 66.68670 66.69391 66.70614 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 0.955356 -0.343695 -0.445929 -0.368988 -0.771579 0.364875 0.598845 0.319678 0.329211 0.346398 -0.656780 0.317370 -0.592616 0.558925 0.447148 0.488102 -0.635325 0.325266 -0.610702 0.317264 -0.605331 0.326284 0.336223 1.00000 1.68227971e+00 -8.89096355e-02 2.05137484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2759 -0.2260 0.5214 4.3135 31.2903 -40.6351 -52.0079 -5.3709 0.4801 -1.7560 51.7412 -20.1843 -31.5570 -5.3709 0.4801 -1.7560 194.5796 21.7066 -0.3826 26.4227 -38.6138 -13.2006 -25.4298 2.6446 5.9734 15.8266 -345.9756 -281.0374 -235.7364 -504.8698 3.3323 86.9259 25.7282 -4.5449 -15.1183 -435.7033 -302.2572 -105.7664 -75.3248 39.8107 -41.7854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019708 9.689E-9 4.271E-6 21.1749597,1.2052003,-22.3801599,-25.6967349,-1.085031,-2.9426591 C01 [X(B1F3H13O6)] -1.353066 1.011386 0.1623641 0.000006760 -0.000007305 0.000003874 -0.000001937 0.000004046 -0.000000227 -0.000007526 0.000004089 -0.000003156 -0.000001522 -0.000001027 -0.000000769 -0.000007324 0.000010223 -0.000000992 0.000005290 -0.000000222 -0.000000032 0.000010078 -0.000010026 0.000007315 -0.000004801 -0.000001920 0.000001517 0.000001823 -0.000007559 -0.000002876 -0.000000479 -0.000000402 0.000000193 -0.000008495 -0.000000116 -0.000003375 -0.000000196 0.000000076 -0.000000107 -0.000001621 -0.000002019 -0.000005208 -0.000002995 0.000001267 -0.000000476 0.000004328 0.000005666 0.000003926 0.000002783 -0.000000971 0.000006409 -0.000002315 0.000012127 0.000002772 0.000002661 -0.000002827 0.000002000 0.000002680 0.000000485 -0.000005162 0.000001467 -0.000002618 0.000000363 0.000001175 0.000000119 -0.000004010 0.000000566 0.000000976 0.000000454 -0.000000401 -0.000002061 -0.000002433 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:.5867,-.009,-.1906;.6095,-1.2529,-.8006;-.265,.8808,-.8982;.1957,-.11,1.1443;1.9621,.6147,-.2171;-1.904,1.0201,-.7028;2.8232,-.0488,.0476;2.9648,-3.9227,-.7736;-4.7944,3.3925,-.9924;-1.4732,-.2136,1.965;3.788,-.881,.2975;4.1876,-.8489,1.1743;-2.8174,.9813,-.3268;-3.2753,1.8839,-.3424;3.4962,-1.817,.0986;-2.75,.5616,.6269;-4.035,3.2307,-.421;-3.9092,4.0109,.1305;2.6579,-3.1469,-.293;1.7852,-2.9084,-.6357;-2.4225,-.0042,1.9255;-2.9153,-.7243,2.3347;2.138,1.1445,-1.0049; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF83 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:.5867,-.009,-.1906;.6095,-1.2529,-.8006;-.265,.8808,-.8982;.1957,-.11,1.1443;1.9621,.6147,-.2171;-1.904,1.0201,-.7028;2.8232,-.0488,.0476;2.9648,-3.9227,-.7736;-4.7944,3.3925,-.9924;-1.4732,-.2136,1.965;3.788,-.881,.2975;4.1876,-.8489,1.1743;-2.8174,.9813,-.3268;-3.2753,1.8839,-.3424;3.4962,-1.817,.0986;-2.75,.5616,.6269;-4.035,3.2307,-.421;-3.9092,4.0109,.1305;2.6579,-3.1469,-.293;1.7852,-2.9084,-.6357;-2.4225,-.0042,1.9255;-2.9153,-.7243,2.3347;2.138,1.1445,-1.0049; Optimization basicity/ CONF83 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/CONF83/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 3 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 1.3856 1.4206 1.3946 1.5104 1.6565 1.1188 0.9656 0.9886 1.2984 0.9628 0.964 0.973 0.9641 1.0004 1.0123 1.0441 1.5483 1.6201 1.4539 0.9637 0.9675 0.9637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.662 111.1626 110.3653 110.7372 106.1749 107.5759 125.9548 116.8601 114.0043 112.2203 117.5024 110.164 109.4374 112.1558 107.6722 113.6839 124.2407 107.8242 127.6699 128.1056 108.0248 110.4892 109.8607 108.7179 123.6993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 20 23 1 1 10 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 162.9044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.288 182.1411 165.2642 171.0192 179.9355 178.3785 177.0152 179.0783 177.5147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 85.1905 -38.5435 -155.0317 -44.3444 89.2516 -164.3155 -30.7195 77.0902 -149.3138 141.9752 20.3559 -102.1832 23.783 125.0921 -108.9418 136.892 4.0131 -95.7583 131.3628 111.5036 -75.4069 -124.5592 48.5304 -3.999 -133.1995 -126.406 104.3934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00046 0.00071 0.00105 0.00120 0.00144 0.00268 0.00506 0.00579 0.00768 0.00892 0.01004 0.01147 0.01175 0.01589 0.01669 0.02095 0.02191 0.02276 0.02303 0.02554 0.02838 0.02953 0.03323 0.03679 0.03967 0.04068 0.04340 0.04524 0.05467 0.05697 0.06286 0.07689 0.07797 0.08187 0.08311 0.08882 0.09582 0.10150 0.10403 0.10433 0.13226 0.15152 0.18812 0.24654 0.26041 0.28744 0.29142 0.33861 0.39349 0.40276 0.41835 0.44065 0.49316 0.51764 0.52698 0.53305 0.53338 0.53526 0.53744 0.53898 0.60039 1.02706 Angle between quadratic step and forces= 79.34 degrees. 1 2 3 0.00138028 0.00000103 0.00000000 0.00000064 0.00000008 0.00000008 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61848 2.68451 2.63550 2.85424 3.13025 2.11422 1.82466 1.86810 2.45360 1.81934 1.82176 1.83869 1.82185 1.89053 1.91291 1.97308 2.92578 3.06162 2.74745 1.82106 1.82822 1.82121 1.93142 1.94015 1.92624 1.93273 1.85310 1.87755 2.19833 2.03959 1.98975 1.95861 2.05080 1.92272 1.91004 1.95749 1.87923 1.98416 2.16841 1.88189 2.22826 2.23586 1.88539 1.92840 1.91743 1.89749 2.15896 2.84322 3.07681 3.17896 2.88440 2.98485 3.14047 3.11329 3.08950 3.12551 3.09822 1.48686 -0.67271 -2.70581 -0.77396 1.55773 -2.86785 -0.53616 1.34548 -2.60602 2.47793 0.35528 -1.78343 0.41509 2.18327 -1.90139 2.38922 0.07004 -1.67130 2.29271 1.94611 -1.31610 -2.17397 0.84701 -0.06980 -2.32477 -2.20620 1.82201 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00031 0.00022 0.00001 0.00003 -0.00030 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00016 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00008 0.00006 0.00007 -0.00015 0.00024 -0.00030 -0.00006 -0.00009 -0.00004 -0.00005 0.00004 -0.00002 -0.00007 -0.00003 -0.00023 0.00007 0.00012 0.00062 0.00003 0.00029 0.00002 0.00001 0.00004 0.00002 -0.00011 -0.00005 -0.00031 -0.00007 -0.00004 -0.00004 -0.00011 -0.00021 0.00003 0.00043 0.00042 0.00053 -0.00198 -0.00251 -0.00199 -0.00252 -0.00201 -0.00255 0.00019 0.00029 0.00090 0.00086 0.00144 0.00140 0.00112 -0.00011 0.00100 -0.00024 -0.00057 -0.00109 -0.00070 -0.00122 -0.00048 -0.00056 -0.00037 -0.00045 0.00000 0.00000 0.00003 -0.00005 -0.00031 0.00022 0.00001 0.00003 -0.00030 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00016 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00001 0.00008 0.00006 0.00007 -0.00015 0.00024 -0.00030 -0.00006 -0.00009 -0.00004 -0.00005 0.00004 -0.00002 -0.00007 -0.00003 -0.00023 0.00007 0.00012 0.00062 0.00003 0.00029 0.00002 0.00001 0.00004 0.00002 -0.00011 -0.00005 -0.00031 -0.00007 -0.00004 -0.00004 -0.00011 -0.00021 0.00003 0.00043 0.00042 0.00053 -0.00198 -0.00251 -0.00199 -0.00252 -0.00201 -0.00255 0.00019 0.00029 0.00090 0.00086 0.00144 0.00140 0.00112 -0.00011 0.00100 -0.00024 -0.00057 -0.00109 -0.00070 -0.00122 -0.00048 -0.00056 -0.00037 -0.00045 2.61848 2.68451 2.63552 2.85419 3.12994 2.11445 1.82467 1.86813 2.45331 1.81933 1.82176 1.83869 1.82185 1.89050 1.91292 1.97308 2.92580 3.06178 2.74745 1.82106 1.82822 1.82121 1.93135 1.94016 1.92631 1.93278 1.85318 1.87740 2.19857 2.03929 1.98970 1.95852 2.05076 1.92267 1.91008 1.95747 1.87916 1.98413 2.16818 1.88196 2.22838 2.23649 1.88542 1.92869 1.91745 1.89749 2.15901 2.84324 3.07669 3.17891 2.88410 2.98478 3.14042 3.11325 3.08939 3.12529 3.09825 1.48729 -0.67229 -2.70528 -0.77593 1.55522 -2.86983 -0.53868 1.34346 -2.60857 2.47813 0.35557 -1.78254 0.41595 2.18471 -1.89999 2.39034 0.06993 -1.67030 2.29248 1.94553 -1.31719 -2.17467 0.84579 -0.07027 -2.32533 -2.20657 1.82156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004661 0.001380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.019016e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 655.6669158692 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) -0.0195887790 0.000000 1.385639 0.000000 1.420582 2.308067 0.000000 1.394645 2.293542 2.316485 0.000000 1.510399 2.378645 2.344096 2.344892 0.000000 2.743204 3.390254 1.656457 3.016298 3.917516 0.000000 2.249444 2.658887 3.360899 2.847810 1.118799 4.904263 0.000000 4.616432 3.560246 5.789663 5.087456 4.679992 6.938326 3.962446 0.000000 6.416400 7.128781 5.180073 6.460261 7.346291 3.750589 8.423305 10.666052 0.000000 2.988523 3.614716 3.294724 1.862627 4.153084 2.970642 4.707650 6.399379 5.725437 0.000000 3.353589 3.383338 4.578260 3.770364 2.415707 6.083858 1.298392 3.328175 9.673896 5.559254 0.000000 3.941385 4.106841 5.207023 4.059767 3.005150 6.642610 1.941998 3.838903 10.166661 5.750892 0.964080 0.000000 3.547874 4.118248 2.617517 3.526219 4.794794 0.988558 5.746082 7.594846 3.188369 2.913221 6.891223 7.394117 0.000000 4.303680 5.014153 3.221365 4.270156 5.390463 1.660334 6.409298 8.534686 2.237431 3.601525 7.612113 8.090964 1.012270 0.000000 3.437700 3.075724 4.734873 3.860155 2.892471 6.152565 1.892665 2.340274 9.852147 5.545205 1.000425 1.603814 6.919085 7.729521 0.000000 3.482461 4.076320 2.933093 3.065325 4.787361 1.641364 5.636351 7.397838 3.849146 2.005420 6.703329 7.100658 1.044108 1.721615 6.704654 0.000000 5.648824 6.466717 4.467943 5.613353 6.546008 3.083412 7.616382 10.014555 0.964033 4.911099 8.866854 9.316618 2.559544 1.548254 9.081248 3.142212 0.000000 6.039541 6.999527 4.912814 5.904245 6.791694 3.695966 7.862118 10.536109 1.557799 5.210143 9.121666 9.500814 3.252623 2.269205 9.423699 3.672582 0.963664 0.000000 3.761174 2.835587 5.013179 4.165441 3.826133 6.192115 3.121138 0.962754 9.939311 5.546926 2.600063 3.126286 6.857240 7.779098 1.620139 6.621485 9.245789 9.723150 0.000000 3.168681 2.037101 4.316237 3.677718 3.552224 5.389522 3.117914 1.561817 9.116975 4.964067 2.998755 3.645403 6.033931 6.975702 2.158262 5.848258 8.462166 8.993808 0.967452 0.000000 3.678780 4.264305 3.662192 2.734373 4.919196 2.868139 5.571900 7.187649 5.067308 0.972995 6.479932 6.706081 2.489966 3.071710 6.454134 1.453889 4.309374 4.642531 6.372520 5.718267 0.000000 4.376395 4.746992 4.477979 3.387181 5.665096 3.645847 6.214293 7.380120 5.616818 1.573966 7.007763 7.198135 3.162604 3.754858 6.877664 2.144165 4.948689 5.316780 6.620754 5.973927 0.963745 0.000000 2.097663 2.850565 2.419797 3.156786 0.965568 4.055187 1.732365 5.139352 7.287828 4.868763 2.919106 3.594917 5.004265 5.503620 3.439916 5.186048 6.542110 6.787789 4.380985 4.084901 5.541231 6.338867 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:-.559,-.3475,-.0451;-1.2233,.2467,-1.1061;.6126,-1.0122,-.4963;-.2472,.5879,.9412;-1.4263,-1.4084,.5902;2.0982,-.3164,-.7259;-2.4997,-1.1457,.7652;-4.6078,1.2359,-1.5981;5.787,-.9943,-.738;1.1531,1.8014,1.1305;-3.7484,-.8099,.8824;-4.0587,-.5476,1.7567;2.8723,.2965,-.6769;3.7251,-.1853,-.4215;-3.9772,-.096,.22;2.6198,1.0747,-.0281;5.0623,-.9004,-.1092;5.3617,-1.2448,.7396;-3.9396,1.0419,-.9327;-3.0738,1.0583,-1.3642;2.076,2.0298,.9237;2.1422,2.9856,.8192;-1.324,-2.2854,.1994; 1.6629387 0.3529798 0.3333673 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= 2.56D-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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970849047 -783.901970849 1 7.815385652039e+02 -3.158175398283e+03 9.370875351398e+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= 2.87D+01 9.59D-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= 1.95D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-02 1.34D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.50D-05 7.59D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.97D-08 2.84D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.61D-11 7.92D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.01D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.705 -3.160 60.300 -1.059 -0.213 55.950 77.993 -3.734 71.355 -1.561 0.217 69.573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2703.800S Wed Jun 28 10:48:28 2023 -24.79868 -24.78621 -24.77893 -19.34272 -19.31308 -19.30576 -19.29817 -19.29000 -19.26650 -7.01083 -1.34847 -1.30790 -1.29824 -1.24690 -1.21212 -1.19358 -1.18537 -1.17740 -1.15256 -0.76187 -0.75027 -0.74001 -0.73048 -0.71598 -0.70837 -0.70584 -0.68539 -0.66873 -0.64835 -0.64451 -0.59997 -0.58866 -0.56871 -0.56507 -0.55556 -0.54956 -0.54180 -0.53939 -0.53389 -0.52097 -0.51138 -0.49972 -0.49788 -0.49366 -0.48756 -0.46076 -0.13536 -0.12270 -0.10567 -0.09318 -0.07868 -0.05644 -0.04871 -0.04032 -0.03305 -0.01960 -0.00483 0.00356 0.00514 0.01307 0.01837 0.02459 0.02890 0.03295 0.04051 0.04231 0.05222 0.06285 0.06423 0.07184 0.07677 0.08393 0.08648 0.09002 0.09510 0.10199 0.10732 0.12405 0.12586 0.13832 0.14209 0.14483 0.14609 0.15415 0.17210 0.17349 0.17655 0.18659 0.19530 0.19923 0.20279 0.21443 0.23021 0.23444 0.24474 0.26435 0.27791 0.31350 0.32348 0.34005 0.34806 0.35402 0.36327 0.36784 0.37168 0.37721 0.38713 0.39146 0.39828 0.40307 0.41156 0.42709 0.45019 0.46773 0.47859 0.49132 0.51233 0.51654 0.52880 0.63762 0.73897 0.75505 0.77462 0.79174 0.79881 0.81515 0.82475 0.83592 0.84641 0.85850 0.87213 0.87584 0.88041 0.88970 0.91480 0.91930 0.92193 0.94963 0.96238 1.02360 1.05879 1.07291 1.09135 1.10188 1.12708 1.13407 1.15363 1.16077 1.18109 1.19865 1.20877 1.22659 1.23286 1.24377 1.24788 1.25937 1.26135 1.27220 1.28640 1.29282 1.30581 1.31186 1.31940 1.32761 1.33545 1.35083 1.35992 1.37617 1.39221 1.43940 1.44239 1.46052 1.49479 1.51115 1.52219 1.59296 1.61197 1.62635 1.67240 1.71780 1.74523 1.75041 1.79342 1.81568 1.85279 1.86740 1.87310 1.87798 1.88544 1.90026 1.90815 1.93994 1.96255 2.04675 2.07239 2.07944 2.09331 2.11722 2.15010 2.17551 2.18433 2.20844 2.24942 2.29383 2.33052 2.36344 2.39164 2.42709 2.47567 2.51277 2.52165 2.53214 2.58882 2.59528 2.62103 2.69143 2.89280 2.95656 2.96896 2.98449 2.99909 3.01862 3.03950 3.04056 3.07875 3.10888 3.12952 3.14360 3.15486 3.17020 3.18723 3.20071 3.31106 3.48229 3.50611 3.52464 3.55614 3.57593 3.63117 3.63729 3.65123 3.65814 3.67199 3.67734 3.69080 3.69650 3.70431 3.71160 3.71783 3.73707 3.74452 3.76511 3.78439 3.83415 3.85751 3.94565 4.10175 4.12327 4.23508 4.51734 4.53094 4.76588 4.79723 4.81900 4.84078 4.87440 4.90748 5.12081 5.13232 5.20189 5.22158 5.34298 5.45922 5.47775 5.50380 5.53688 5.57137 5.67109 5.75445 6.16274 6.17573 6.20206 6.27336 6.30113 6.35130 6.40910 6.49210 6.51975 14.40237 49.67751 49.71737 49.72347 49.73917 49.75043 49.78037 66.68670 66.69391 66.70614 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 0.955356 -0.343696 -0.445928 -0.368988 -0.771579 0.364875 0.598845 0.319678 0.329211 0.346398 -0.656781 0.317371 -0.592617 0.558925 0.447148 0.488102 -0.635325 0.325266 -0.610703 0.317265 -0.605332 0.326284 0.336223 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 0.955356 -0.343696 -0.445928 -0.368988 0.163489 0.107738 0.819286 0.019152 0.026241 0.067351 1.00000 1.68228125e+00 -8.89094416e-02 2.05138084e-01 7.37045276e+01 -3.16022493e+00 6.03000795e+01 -1.05914838e+00 -2.13222166e-01 5.59499443e+01 0.0003 0.0004 0.0006 1.4759 1.6263 3.0943 13.9965 18.8513 22.2129 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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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 46 655.6669158692 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) -0.0195887790 0.000000 1.385639 0.000000 1.420582 2.308067 0.000000 1.394645 2.293542 2.316485 0.000000 1.510399 2.378645 2.344096 2.344892 0.000000 2.743204 3.390254 1.656457 3.016298 3.917516 0.000000 2.249444 2.658887 3.360899 2.847810 1.118799 4.904263 0.000000 4.616432 3.560246 5.789663 5.087456 4.679992 6.938326 3.962446 0.000000 6.416400 7.128781 5.180073 6.460261 7.346291 3.750589 8.423305 10.666052 0.000000 2.988523 3.614716 3.294724 1.862627 4.153084 2.970642 4.707650 6.399379 5.725437 0.000000 3.353589 3.383338 4.578260 3.770364 2.415707 6.083858 1.298392 3.328175 9.673896 5.559254 0.000000 3.941385 4.106841 5.207023 4.059767 3.005150 6.642610 1.941998 3.838903 10.166661 5.750892 0.964080 0.000000 3.547874 4.118248 2.617517 3.526219 4.794794 0.988558 5.746082 7.594846 3.188369 2.913221 6.891223 7.394117 0.000000 4.303680 5.014153 3.221365 4.270156 5.390463 1.660334 6.409298 8.534686 2.237431 3.601525 7.612113 8.090964 1.012270 0.000000 3.437700 3.075724 4.734873 3.860155 2.892471 6.152565 1.892665 2.340274 9.852147 5.545205 1.000425 1.603814 6.919085 7.729521 0.000000 3.482461 4.076320 2.933093 3.065325 4.787361 1.641364 5.636351 7.397838 3.849146 2.005420 6.703329 7.100658 1.044108 1.721615 6.704654 0.000000 5.648824 6.466717 4.467943 5.613353 6.546008 3.083412 7.616382 10.014555 0.964033 4.911099 8.866854 9.316618 2.559544 1.548254 9.081248 3.142212 0.000000 6.039541 6.999527 4.912814 5.904245 6.791694 3.695966 7.862118 10.536109 1.557799 5.210143 9.121666 9.500814 3.252623 2.269205 9.423699 3.672582 0.963664 0.000000 3.761174 2.835587 5.013179 4.165441 3.826133 6.192115 3.121138 0.962754 9.939311 5.546926 2.600063 3.126286 6.857240 7.779098 1.620139 6.621485 9.245789 9.723150 0.000000 3.168681 2.037101 4.316237 3.677718 3.552224 5.389522 3.117914 1.561817 9.116975 4.964067 2.998755 3.645403 6.033931 6.975702 2.158262 5.848258 8.462166 8.993808 0.967452 0.000000 3.678780 4.264305 3.662192 2.734373 4.919196 2.868139 5.571900 7.187649 5.067308 0.972995 6.479932 6.706081 2.489966 3.071710 6.454134 1.453889 4.309374 4.642531 6.372520 5.718267 0.000000 4.376395 4.746992 4.477979 3.387181 5.665096 3.645847 6.214293 7.380120 5.616818 1.573966 7.007763 7.198135 3.162604 3.754858 6.877664 2.144165 4.948689 5.316780 6.620754 5.973927 0.963745 0.000000 2.097663 2.850565 2.419797 3.156786 0.965568 4.055187 1.732365 5.139352 7.287828 4.868763 2.919106 3.594917 5.004265 5.503620 3.439916 5.186048 6.542110 6.787789 4.380985 4.084901 5.541231 6.338867 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:-.559,-.3475,-.0451;-1.2233,.2467,-1.1061;.6126,-1.0122,-.4963;-.2472,.5879,.9412;-1.4263,-1.4084,.5902;2.0982,-.3164,-.7259;-2.4997,-1.1457,.7652;-4.6078,1.2359,-1.5981;5.787,-.9943,-.738;1.1531,1.8014,1.1305;-3.7484,-.8099,.8824;-4.0587,-.5476,1.7567;2.8723,.2965,-.6769;3.7251,-.1853,-.4215;-3.9772,-.096,.22;2.6198,1.0747,-.0281;5.0623,-.9004,-.1092;5.3617,-1.2448,.7396;-3.9396,1.0419,-.9327;-3.0738,1.0583,-1.3642;2.076,2.0298,.9237;2.1422,2.9856,.8192;-1.324,-2.2854,.1994; 1.6629387 0.3529798 0.3333673 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= 2.56D-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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970849046 -783.901970849053 -0.000000000007 -783.901970849 2 7.815385458711e+02 -3.158175365372e+03 9.370875215612e+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. PT56.100S Wed Jun 28 10:48:36 2023 -24.79868 -24.78621 -24.77893 -19.34272 -19.31308 -19.30576 -19.29817 -19.29000 -19.26650 -7.01083 -1.34847 -1.30790 -1.29824 -1.24690 -1.21212 -1.19358 -1.18537 -1.17740 -1.15256 -0.76187 -0.75027 -0.74001 -0.73048 -0.71598 -0.70837 -0.70584 -0.68539 -0.66873 -0.64835 -0.64451 -0.59997 -0.58866 -0.56871 -0.56507 -0.55556 -0.54956 -0.54180 -0.53939 -0.53389 -0.52097 -0.51138 -0.49972 -0.49788 -0.49366 -0.48756 -0.46076 -0.13536 -0.12270 -0.10567 -0.09318 -0.07868 -0.05644 -0.04871 -0.04032 -0.03305 -0.01960 -0.00483 0.00356 0.00514 0.01307 0.01837 0.02459 0.02890 0.03295 0.04051 0.04231 0.05222 0.06285 0.06423 0.07184 0.07677 0.08393 0.08648 0.09002 0.09510 0.10199 0.10732 0.12405 0.12586 0.13832 0.14209 0.14483 0.14609 0.15415 0.17210 0.17349 0.17655 0.18659 0.19530 0.19923 0.20279 0.21443 0.23021 0.23444 0.24474 0.26435 0.27791 0.31350 0.32348 0.34005 0.34806 0.35402 0.36327 0.36784 0.37168 0.37721 0.38713 0.39146 0.39828 0.40307 0.41156 0.42709 0.45019 0.46773 0.47859 0.49132 0.51233 0.51654 0.52880 0.63762 0.73897 0.75505 0.77462 0.79174 0.79881 0.81515 0.82475 0.83592 0.84641 0.85850 0.87213 0.87584 0.88041 0.88970 0.91480 0.91930 0.92193 0.94963 0.96238 1.02360 1.05879 1.07291 1.09135 1.10188 1.12708 1.13407 1.15363 1.16077 1.18109 1.19865 1.20877 1.22659 1.23286 1.24377 1.24788 1.25937 1.26135 1.27220 1.28640 1.29282 1.30581 1.31186 1.31940 1.32761 1.33545 1.35083 1.35992 1.37617 1.39221 1.43940 1.44239 1.46052 1.49479 1.51115 1.52219 1.59296 1.61197 1.62635 1.67240 1.71780 1.74523 1.75041 1.79342 1.81568 1.85279 1.86740 1.87310 1.87798 1.88544 1.90026 1.90815 1.93994 1.96255 2.04675 2.07239 2.07944 2.09331 2.11722 2.15010 2.17551 2.18433 2.20845 2.24942 2.29383 2.33052 2.36344 2.39164 2.42709 2.47567 2.51277 2.52165 2.53214 2.58882 2.59528 2.62103 2.69143 2.89280 2.95656 2.96896 2.98449 2.99909 3.01862 3.03950 3.04056 3.07875 3.10888 3.12952 3.14360 3.15486 3.17020 3.18723 3.20071 3.31106 3.48229 3.50611 3.52464 3.55614 3.57593 3.63117 3.63729 3.65123 3.65814 3.67199 3.67734 3.69080 3.69650 3.70431 3.71160 3.71783 3.73707 3.74452 3.76511 3.78439 3.83415 3.85751 3.94565 4.10175 4.12327 4.23508 4.51734 4.53094 4.76588 4.79723 4.81900 4.84079 4.87440 4.90748 5.12081 5.13232 5.20189 5.22158 5.34298 5.45922 5.47775 5.50380 5.53688 5.57137 5.67109 5.75445 6.16274 6.17573 6.20206 6.27337 6.30113 6.35130 6.40910 6.49210 6.51975 14.40237 49.67751 49.71737 49.72347 49.73917 49.75043 49.78037 66.68670 66.69391 66.70614 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 0.955356 -0.343695 -0.445929 -0.368988 -0.771579 0.364875 0.598845 0.319678 0.329211 0.346398 -0.656780 0.317370 -0.592616 0.558925 0.447148 0.488102 -0.635325 0.325266 -0.610702 0.317265 -0.605331 0.326284 0.336223 1.00000 4.2759 -0.2260 0.5214 4.3135 31.2904 -40.6351 -52.0079 -5.3709 0.4801 -1.7560 51.7412 -20.1843 -31.5570 -5.3709 0.4801 -1.7560 194.5796 21.7066 -0.3826 26.4227 -38.6138 -13.2006 -25.4298 2.6446 5.9734 15.8266 -345.9748 -281.0373 -235.7363 -504.8698 3.3323 86.9259 25.7282 -4.5449 -15.1183 -435.7033 -302.2571 -105.7663 -75.3248 39.8107 -41.7854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019708 RMSD=6.394e-09 Dipole=-1.3530665,1.0113865,0.1623645 Quadrupole=21.1749564,1.2052028,-22.3801591,-25.6967357,-1.0850301,-2.9426595 PG=C01 [X(B1F3H13O6)] 0 0.5867212741 -0.0090294875 -0.1905679648 0 0.6095023161 -1.2529444957 -0.8006096261 0 -0.2650169698 0.8807977276 -0.898241171 0 0.1957380003 -0.1100019086 1.1443366346 0 1.9620792681 0.6146641804 -0.2170649505 0 -1.9040034706 1.0200616029 -0.7028492307 0 2.8231693932 -0.0488117122 0.0475777973 0 2.9647689577 -3.9226524657 -0.7735714291 0 -4.794430704 3.3925106621 -0.9923885042 0 -1.4731605268 -0.2135749381 1.964964154 0 3.7879757215 -0.8809726587 0.2975329949 0 4.187575481 -0.8489475739 1.1743141358 0 -2.8174196728 0.9812623319 -0.3268013468 0 -3.2753257425 1.8839083211 -0.3423599907 0 3.4962476852 -1.8170151819 0.0986135236 0 -2.7500120564 0.5615518113 0.6268548237 0 -4.0350121452 3.2306741024 -0.4210280454 0 -3.9092255668 4.0108535844 0.1304661141 0 2.6578753159 -3.1469030986 -0.2930252337 0 1.7851559301 -2.9083661975 -0.635697036 0 -2.422542727 -0.0042088688 1.9254974307 0 -2.9153216998 -0.724304195 2.334687164 0 2.1380048574 1.1444863597 -1.0048849926 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:.5867,-.009,-.1906;.6095,-1.2529,-.8006;-.265,.8808,-.8982;.1957,-.11,1.1443;1.9621,.6147,-.2171;-1.904,1.0201,-.7028;2.8232,-.0488,.0476;2.9648,-3.9227,-.7736;-4.7944,3.3925,-.9924;-1.4732,-.2136,1.965;3.788,-.881,.2975;4.1876,-.8489,1.1743;-2.8174,.9813,-.3268;-3.2753,1.8839,-.3424;3.4962,-1.817,.0986;-2.75,.5616,.6269;-4.035,3.2307,-.421;-3.9092,4.0109,.1305;2.6579,-3.1469,-.293;1.7852,-2.9084,-.6357;-2.4225,-.0042,1.9255;-2.9153,-.7243,2.3347;2.138,1.1445,-1.0049; 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/ CONF83 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 46 655.6669158692 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) -0.0195887790 0.000000 1.385639 0.000000 1.420582 2.308067 0.000000 1.394645 2.293542 2.316485 0.000000 1.510399 2.378645 2.344096 2.344892 0.000000 2.743204 3.390254 1.656457 3.016298 3.917516 0.000000 2.249444 2.658887 3.360899 2.847810 1.118799 4.904263 0.000000 4.616432 3.560246 5.789663 5.087456 4.679992 6.938326 3.962446 0.000000 6.416400 7.128781 5.180073 6.460261 7.346291 3.750589 8.423305 10.666052 0.000000 2.988523 3.614716 3.294724 1.862627 4.153084 2.970642 4.707650 6.399379 5.725437 0.000000 3.353589 3.383338 4.578260 3.770364 2.415707 6.083858 1.298392 3.328175 9.673896 5.559254 0.000000 3.941385 4.106841 5.207023 4.059767 3.005150 6.642610 1.941998 3.838903 10.166661 5.750892 0.964080 0.000000 3.547874 4.118248 2.617517 3.526219 4.794794 0.988558 5.746082 7.594846 3.188369 2.913221 6.891223 7.394117 0.000000 4.303680 5.014153 3.221365 4.270156 5.390463 1.660334 6.409298 8.534686 2.237431 3.601525 7.612113 8.090964 1.012270 0.000000 3.437700 3.075724 4.734873 3.860155 2.892471 6.152565 1.892665 2.340274 9.852147 5.545205 1.000425 1.603814 6.919085 7.729521 0.000000 3.482461 4.076320 2.933093 3.065325 4.787361 1.641364 5.636351 7.397838 3.849146 2.005420 6.703329 7.100658 1.044108 1.721615 6.704654 0.000000 5.648824 6.466717 4.467943 5.613353 6.546008 3.083412 7.616382 10.014555 0.964033 4.911099 8.866854 9.316618 2.559544 1.548254 9.081248 3.142212 0.000000 6.039541 6.999527 4.912814 5.904245 6.791694 3.695966 7.862118 10.536109 1.557799 5.210143 9.121666 9.500814 3.252623 2.269205 9.423699 3.672582 0.963664 0.000000 3.761174 2.835587 5.013179 4.165441 3.826133 6.192115 3.121138 0.962754 9.939311 5.546926 2.600063 3.126286 6.857240 7.779098 1.620139 6.621485 9.245789 9.723150 0.000000 3.168681 2.037101 4.316237 3.677718 3.552224 5.389522 3.117914 1.561817 9.116975 4.964067 2.998755 3.645403 6.033931 6.975702 2.158262 5.848258 8.462166 8.993808 0.967452 0.000000 3.678780 4.264305 3.662192 2.734373 4.919196 2.868139 5.571900 7.187649 5.067308 0.972995 6.479932 6.706081 2.489966 3.071710 6.454134 1.453889 4.309374 4.642531 6.372520 5.718267 0.000000 4.376395 4.746992 4.477979 3.387181 5.665096 3.645847 6.214293 7.380120 5.616818 1.573966 7.007763 7.198135 3.162604 3.754858 6.877664 2.144165 4.948689 5.316780 6.620754 5.973927 0.963745 0.000000 2.097663 2.850565 2.419797 3.156786 0.965568 4.055187 1.732365 5.139352 7.287828 4.868763 2.919106 3.594917 5.004265 5.503620 3.439916 5.186048 6.542110 6.787789 4.380985 4.084901 5.541231 6.338867 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:-.559,-.3475,-.0451;-1.2233,.2467,-1.1061;.6126,-1.0122,-.4963;-.2472,.5879,.9412;-1.4263,-1.4084,.5902;2.0982,-.3164,-.7259;-2.4997,-1.1457,.7652;-4.6078,1.2359,-1.5981;5.787,-.9943,-.738;1.1531,1.8014,1.1305;-3.7484,-.8099,.8824;-4.0587,-.5476,1.7567;2.8723,.2965,-.6769;3.7251,-.1853,-.4215;-3.9772,-.096,.22;2.6198,1.0747,-.0281;5.0623,-.9004,-.1092;5.3617,-1.2448,.7396;-3.9396,1.0419,-.9327;-3.0738,1.0583,-1.3642;2.076,2.0298,.9237;2.1422,2.9856,.8192;-1.324,-2.2854,.1994; 1.6629387 0.3529798 0.3333673 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= 2.56D-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= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970849046 -783.901970849049 -0.000000000003 -783.901970849 2 7.815385458711e+02 -3.158175365372e+03 9.370875215612e+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. PT868.500S Wed Jun 28 10:50:40 2023 -24.79868 -24.78621 -24.77893 -19.34272 -19.31308 -19.30576 -19.29817 -19.29000 -19.26650 -7.01083 -1.34847 -1.30790 -1.29824 -1.24690 -1.21212 -1.19358 -1.18537 -1.17740 -1.15256 -0.76187 -0.75027 -0.74001 -0.73048 -0.71598 -0.70837 -0.70584 -0.68539 -0.66873 -0.64835 -0.64451 -0.59997 -0.58866 -0.56871 -0.56507 -0.55556 -0.54956 -0.54180 -0.53939 -0.53389 -0.52097 -0.51138 -0.49972 -0.49788 -0.49366 -0.48756 -0.46076 -0.13536 -0.12270 -0.10567 -0.09318 -0.07868 -0.05644 -0.04871 -0.04032 -0.03305 -0.01960 -0.00483 0.00356 0.00514 0.01307 0.01837 0.02459 0.02890 0.03295 0.04051 0.04231 0.05222 0.06285 0.06423 0.07184 0.07677 0.08393 0.08648 0.09002 0.09510 0.10199 0.10732 0.12405 0.12586 0.13832 0.14209 0.14483 0.14609 0.15415 0.17210 0.17349 0.17655 0.18659 0.19530 0.19923 0.20279 0.21443 0.23021 0.23444 0.24474 0.26435 0.27791 0.31350 0.32348 0.34005 0.34806 0.35402 0.36327 0.36784 0.37168 0.37721 0.38713 0.39146 0.39828 0.40307 0.41156 0.42709 0.45019 0.46773 0.47859 0.49132 0.51233 0.51654 0.52880 0.63762 0.73897 0.75505 0.77462 0.79174 0.79881 0.81515 0.82475 0.83592 0.84641 0.85850 0.87213 0.87584 0.88041 0.88970 0.91480 0.91930 0.92193 0.94963 0.96238 1.02360 1.05879 1.07291 1.09135 1.10188 1.12708 1.13407 1.15363 1.16077 1.18109 1.19865 1.20877 1.22659 1.23286 1.24377 1.24788 1.25937 1.26135 1.27220 1.28640 1.29282 1.30581 1.31186 1.31940 1.32761 1.33545 1.35083 1.35992 1.37617 1.39221 1.43940 1.44239 1.46052 1.49479 1.51115 1.52219 1.59296 1.61197 1.62635 1.67240 1.71780 1.74523 1.75041 1.79342 1.81568 1.85279 1.86740 1.87310 1.87798 1.88544 1.90026 1.90815 1.93994 1.96255 2.04675 2.07239 2.07944 2.09331 2.11722 2.15010 2.17551 2.18433 2.20845 2.24942 2.29383 2.33052 2.36344 2.39164 2.42709 2.47567 2.51277 2.52165 2.53214 2.58882 2.59528 2.62103 2.69143 2.89280 2.95656 2.96896 2.98449 2.99909 3.01862 3.03950 3.04056 3.07875 3.10888 3.12952 3.14360 3.15486 3.17020 3.18723 3.20071 3.31106 3.48229 3.50611 3.52464 3.55614 3.57593 3.63117 3.63729 3.65123 3.65814 3.67199 3.67734 3.69080 3.69650 3.70431 3.71160 3.71783 3.73707 3.74452 3.76511 3.78439 3.83415 3.85751 3.94565 4.10175 4.12327 4.23508 4.51734 4.53094 4.76588 4.79723 4.81900 4.84079 4.87440 4.90748 5.12081 5.13232 5.20189 5.22158 5.34298 5.45922 5.47775 5.50380 5.53688 5.57137 5.67109 5.75445 6.16274 6.17573 6.20206 6.27337 6.30113 6.35130 6.40910 6.49210 6.51975 14.40237 49.67751 49.71737 49.72347 49.73917 49.75043 49.78037 66.68670 66.69391 66.70614 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 0.955356 -0.343695 -0.445929 -0.368988 -0.771579 0.364875 0.598845 0.319678 0.329211 0.346398 -0.656780 0.317370 -0.592616 0.558925 0.447148 0.488102 -0.635325 0.325266 -0.610702 0.317265 -0.605331 0.326284 0.336223 1.00000 4.2759 -0.2260 0.5214 4.3135 31.2904 -40.6351 -52.0079 -5.3709 0.4801 -1.7560 51.7412 -20.1843 -31.5570 -5.3709 0.4801 -1.7560 194.5796 21.7066 -0.3826 26.4227 -38.6138 -13.2006 -25.4298 2.6446 5.9734 15.8266 -345.9748 -281.0373 -235.7363 -504.8698 3.3323 86.9259 25.7282 -4.5449 -15.1183 -435.7033 -302.2571 -105.7663 -75.3248 39.8107 -41.7854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019708 RMSD=6.394e-09 Dipole=-1.3530665,1.0113865,0.1623645 Quadrupole=21.1749564,1.2052028,-22.3801591,-25.6967357,-1.0850301,-2.9426595 PG=C01 [X(B1F3H13O6)] 0 0.5867212741 -0.0090294875 -0.1905679648 0 0.6095023161 -1.2529444957 -0.8006096261 0 -0.2650169698 0.8807977276 -0.898241171 0 0.1957380003 -0.1100019086 1.1443366346 0 1.9620792681 0.6146641804 -0.2170649505 0 -1.9040034706 1.0200616029 -0.7028492307 0 2.8231693932 -0.0488117122 0.0475777973 0 2.9647689577 -3.9226524657 -0.7735714291 0 -4.794430704 3.3925106621 -0.9923885042 0 -1.4731605268 -0.2135749381 1.964964154 0 3.7879757215 -0.8809726587 0.2975329949 0 4.187575481 -0.8489475739 1.1743141358 0 -2.8174196728 0.9812623319 -0.3268013468 0 -3.2753257425 1.8839083211 -0.3423599907 0 3.4962476852 -1.8170151819 0.0986135236 0 -2.7500120564 0.5615518113 0.6268548237 0 -4.0350121452 3.2306741024 -0.4210280454 0 -3.9092255668 4.0108535844 0.1304661141 0 2.6578753159 -3.1469030986 -0.2930252337 0 1.7851559301 -2.9083661975 -0.635697036 0 -2.422542727 -0.0042088688 1.9254974307 0 -2.9153216998 -0.724304195 2.334687164 0 2.1380048574 1.1444863597 -1.0048849926 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:.5867,-.009,-.1906;.6095,-1.2529,-.8006;-.265,.8808,-.8982;.1957,-.11,1.1443;1.9621,.6147,-.2171;-1.904,1.0201,-.7028;2.8232,-.0488,.0476;2.9648,-3.9227,-.7736;-4.7944,3.3925,-.9924;-1.4732,-.2136,1.965;3.788,-.881,.2975;4.1876,-.8489,1.1743;-2.8174,.9813,-.3268;-3.2753,1.8839,-.3424;3.4962,-1.817,.0986;-2.75,.5616,.6269;-4.035,3.2307,-.421;-3.9092,4.0109,.1305;2.6579,-3.1469,-.293;1.7852,-2.9084,-.6357;-2.4225,-.0042,1.9255;-2.9153,-.7243,2.3347;2.138,1.1445,-1.0049; 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/ CONF83 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 46 655.6669158692 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) -0.0195887790 0.000000 1.385639 0.000000 1.420582 2.308067 0.000000 1.394645 2.293542 2.316485 0.000000 1.510399 2.378645 2.344096 2.344892 0.000000 2.743204 3.390254 1.656457 3.016298 3.917516 0.000000 2.249444 2.658887 3.360899 2.847810 1.118799 4.904263 0.000000 4.616432 3.560246 5.789663 5.087456 4.679992 6.938326 3.962446 0.000000 6.416400 7.128781 5.180073 6.460261 7.346291 3.750589 8.423305 10.666052 0.000000 2.988523 3.614716 3.294724 1.862627 4.153084 2.970642 4.707650 6.399379 5.725437 0.000000 3.353589 3.383338 4.578260 3.770364 2.415707 6.083858 1.298392 3.328175 9.673896 5.559254 0.000000 3.941385 4.106841 5.207023 4.059767 3.005150 6.642610 1.941998 3.838903 10.166661 5.750892 0.964080 0.000000 3.547874 4.118248 2.617517 3.526219 4.794794 0.988558 5.746082 7.594846 3.188369 2.913221 6.891223 7.394117 0.000000 4.303680 5.014153 3.221365 4.270156 5.390463 1.660334 6.409298 8.534686 2.237431 3.601525 7.612113 8.090964 1.012270 0.000000 3.437700 3.075724 4.734873 3.860155 2.892471 6.152565 1.892665 2.340274 9.852147 5.545205 1.000425 1.603814 6.919085 7.729521 0.000000 3.482461 4.076320 2.933093 3.065325 4.787361 1.641364 5.636351 7.397838 3.849146 2.005420 6.703329 7.100658 1.044108 1.721615 6.704654 0.000000 5.648824 6.466717 4.467943 5.613353 6.546008 3.083412 7.616382 10.014555 0.964033 4.911099 8.866854 9.316618 2.559544 1.548254 9.081248 3.142212 0.000000 6.039541 6.999527 4.912814 5.904245 6.791694 3.695966 7.862118 10.536109 1.557799 5.210143 9.121666 9.500814 3.252623 2.269205 9.423699 3.672582 0.963664 0.000000 3.761174 2.835587 5.013179 4.165441 3.826133 6.192115 3.121138 0.962754 9.939311 5.546926 2.600063 3.126286 6.857240 7.779098 1.620139 6.621485 9.245789 9.723150 0.000000 3.168681 2.037101 4.316237 3.677718 3.552224 5.389522 3.117914 1.561817 9.116975 4.964067 2.998755 3.645403 6.033931 6.975702 2.158262 5.848258 8.462166 8.993808 0.967452 0.000000 3.678780 4.264305 3.662192 2.734373 4.919196 2.868139 5.571900 7.187649 5.067308 0.972995 6.479932 6.706081 2.489966 3.071710 6.454134 1.453889 4.309374 4.642531 6.372520 5.718267 0.000000 4.376395 4.746992 4.477979 3.387181 5.665096 3.645847 6.214293 7.380120 5.616818 1.573966 7.007763 7.198135 3.162604 3.754858 6.877664 2.144165 4.948689 5.316780 6.620754 5.973927 0.963745 0.000000 2.097663 2.850565 2.419797 3.156786 0.965568 4.055187 1.732365 5.139352 7.287828 4.868763 2.919106 3.594917 5.004265 5.503620 3.439916 5.186048 6.542110 6.787789 4.380985 4.084901 5.541231 6.338867 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:-.559,-.3475,-.0451;-1.2233,.2467,-1.1061;.6126,-1.0122,-.4963;-.2472,.5879,.9412;-1.4263,-1.4084,.5902;2.0982,-.3164,-.7259;-2.4997,-1.1457,.7652;-4.6078,1.2359,-1.5981;5.787,-.9943,-.738;1.1531,1.8014,1.1305;-3.7484,-.8099,.8824;-4.0587,-.5476,1.7567;2.8723,.2965,-.6769;3.7251,-.1853,-.4215;-3.9772,-.096,.22;2.6198,1.0747,-.0281;5.0623,-.9004,-.1092;5.3617,-1.2448,.7396;-3.9396,1.0419,-.9327;-3.0738,1.0583,-1.3642;2.076,2.0298,.9237;2.1422,2.9856,.8192;-1.324,-2.2854,.1994; 1.6629387 0.3529798 0.3333673 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= 5.47D-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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907325875840 -783.944132032114 -0.036806156274 -783.944300041183 -0.000168009069 -783.944513765829 -0.000213724647 -783.944525291858 -0.000011526029 -783.944526276557 -0.000000984699 -783.944526325594 -0.000000049037 -783.944526335171 -0.000000009577 -783.944526335235 -0.000000000064 -783.944526335 9 7.814139614815e+02 -3.158311569342e+03 9.373057544346e+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. PT865.600S Wed Jun 28 10:52:30 2023 -24.79650 -24.78379 -24.77625 -19.34179 -19.31100 -19.30515 -19.29726 -19.28944 -19.26561 -6.99964 -1.34405 -1.30428 -1.29424 -1.24512 -1.20957 -1.19213 -1.18337 -1.17552 -1.15060 -0.75968 -0.74796 -0.73685 -0.72776 -0.71441 -0.70599 -0.70406 -0.68264 -0.66569 -0.64489 -0.64106 -0.59902 -0.58738 -0.56762 -0.56350 -0.55385 -0.54857 -0.54115 -0.53851 -0.53258 -0.52011 -0.51025 -0.49934 -0.49836 -0.49367 -0.48755 -0.46080 -0.13551 -0.12262 -0.10570 -0.09353 -0.07911 -0.05762 -0.05009 -0.04123 -0.03388 -0.02051 -0.00689 0.00135 0.00356 0.01194 0.01548 0.02368 0.02715 0.03109 0.03849 0.03981 0.04833 0.05894 0.06104 0.06918 0.07332 0.07554 0.08249 0.08609 0.09217 0.09914 0.10086 0.11714 0.11995 0.13177 0.13916 0.14132 0.14312 0.15117 0.15782 0.16683 0.17183 0.18081 0.18417 0.19340 0.19522 0.20691 0.21366 0.22581 0.23403 0.25049 0.26425 0.26967 0.28319 0.30041 0.30794 0.31733 0.33025 0.34156 0.34289 0.35090 0.35545 0.35672 0.36745 0.37132 0.37927 0.38557 0.39848 0.40619 0.41421 0.42728 0.44565 0.45220 0.46420 0.47139 0.47559 0.48498 0.50422 0.51430 0.53049 0.53769 0.54540 0.56298 0.57370 0.58766 0.59241 0.59500 0.60889 0.62174 0.62518 0.65431 0.66022 0.66809 0.67697 0.69415 0.70378 0.72779 0.73475 0.74070 0.74929 0.75793 0.76068 0.78113 0.79005 0.82327 0.82975 0.83537 0.83738 0.84276 0.85871 0.86822 0.87213 0.87830 0.89512 0.89806 0.90870 0.92647 0.93295 0.93993 0.94853 0.95775 0.97016 0.98202 0.98564 0.99009 1.00540 1.01324 1.01393 1.02849 1.04286 1.04668 1.05192 1.06685 1.06944 1.08135 1.08990 1.10099 1.10998 1.11693 1.11934 1.14027 1.14871 1.16034 1.17603 1.17815 1.18937 1.20117 1.20731 1.22888 1.24580 1.25435 1.25696 1.25767 1.26190 1.27532 1.30012 1.31275 1.31905 1.32737 1.33668 1.34835 1.36395 1.36821 1.37237 1.37933 1.38966 1.41212 1.41883 1.42983 1.43846 1.47045 1.48346 1.48856 1.50112 1.51214 1.53213 1.54986 1.55662 1.56043 1.56569 1.58698 1.62134 1.62536 1.64523 1.65565 1.67978 1.71360 1.71804 1.76344 1.79315 1.80359 1.83549 1.87364 1.91650 1.95732 1.97451 2.02044 2.06347 2.09547 2.11517 2.11846 2.14490 2.18436 2.19899 2.32542 2.36603 2.44511 2.49438 2.52502 2.54708 2.56311 2.58444 2.58642 2.59733 2.62004 2.63603 2.65145 2.65897 2.70298 2.73380 2.75292 2.76875 2.80486 2.81770 2.86595 2.89143 2.96005 2.98359 3.01545 3.02010 3.05511 3.07589 3.09638 3.10677 3.11939 3.12561 3.13514 3.16141 3.16294 3.17507 3.19575 3.21203 3.23318 3.24387 3.26473 3.27167 3.27664 3.28207 3.29322 3.32316 3.32865 3.34959 3.36955 3.37247 3.38573 3.44665 3.45811 3.53862 3.59764 3.62400 3.66082 3.66463 3.67443 3.77407 3.81843 3.82506 3.82817 3.84682 3.84916 3.85240 3.91037 3.93501 3.95199 3.95423 3.96815 4.01243 4.07859 4.10268 4.10895 4.17946 4.18640 4.19677 4.20712 4.22979 4.34359 4.41026 4.44779 4.47239 4.48972 4.50109 4.52251 4.53759 4.54275 4.56856 4.58266 4.59503 4.59899 4.61417 4.62184 4.64079 4.66161 4.68200 4.69275 4.72294 4.73496 4.78451 4.80360 4.81256 4.82578 4.85037 4.86752 4.88531 4.88797 4.90379 4.93627 4.94090 4.97224 4.97674 4.98670 4.99337 5.03310 5.05343 5.06460 5.06995 5.07144 5.07817 5.09200 5.09560 5.11039 5.13318 5.13974 5.15378 5.18079 5.19533 5.22367 5.25228 5.25859 5.28152 5.29492 5.30148 5.30644 5.31520 5.32982 5.37267 5.38807 5.39207 5.40618 5.42319 5.45508 5.46806 5.47138 5.53429 5.56168 5.58117 5.59672 5.61481 5.62667 5.64034 5.64787 5.65241 5.69054 5.69841 5.78962 6.00322 6.27464 6.30772 6.35597 6.37244 6.42001 6.45197 6.50741 6.51553 6.51757 6.52078 6.52899 6.54030 6.56076 6.57850 6.59580 6.61870 6.65137 6.69131 6.74576 6.75613 6.76381 6.79596 6.83098 6.84521 6.85354 6.86488 6.87822 6.88972 6.90751 6.91656 6.95818 6.97282 7.02549 7.04677 7.09732 7.21638 7.23054 7.29239 7.32483 7.34542 7.55881 7.89715 7.91174 14.16061 14.17318 14.20198 14.22136 14.23152 14.23257 14.24057 14.25137 14.26743 14.27628 14.28148 14.29775 14.29881 14.30459 14.31439 14.34152 14.37418 14.43237 14.51823 14.52538 14.53565 14.54934 14.62022 14.66275 14.76031 14.80908 14.85085 14.89253 14.92081 14.94317 15.86566 19.20588 19.21097 19.21736 19.22940 19.24577 19.25793 19.26738 19.28386 19.33713 19.39902 19.41275 19.44350 19.46334 19.49465 19.51854 49.78900 49.84403 49.84679 49.88328 49.89149 49.98046 66.83951 66.92984 66.95803 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 1.196575 -0.420271 -0.437424 -0.414505 -0.889887 0.403807 0.674736 0.265091 0.258711 0.371554 -0.668345 0.256236 -0.684836 0.561352 0.483527 0.585687 -0.493872 0.253092 -0.578968 0.336024 -0.602690 0.267753 0.276652 1.00000 4.2446 -0.2601 0.5679 4.2903 31.2248 -40.4293 -51.6478 -5.0209 0.1624 -1.6783 51.5089 -20.1452 -31.3637 -5.0209 0.1624 -1.6783 189.1119 20.9671 -0.0956 25.5311 -37.2898 -12.5756 -24.0576 2.5869 6.0380 15.8048 -367.1055 -282.1337 -235.2144 -491.1464 -1.2933 86.7142 25.4906 -5.5562 -14.5552 -432.0008 -302.9779 -105.6830 -73.5273 38.9638 -40.0169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9445263 RMSD=8.808e-09 Dipole=-1.3316364,1.0231076,0.1707508 Quadrupole=21.353857,0.8650356,-22.2188926,-25.451728,-1.0132118,-2.9646664 PG=C01 [X(B1F3H13O6)] 0 0.5867212741 -0.0090294875 -0.1905679648 0 0.6095023161 -1.2529444957 -0.8006096261 0 -0.2650169698 0.8807977276 -0.898241171 0 0.1957380003 -0.1100019086 1.1443366346 0 1.9620792681 0.6146641804 -0.2170649505 0 -1.9040034706 1.0200616029 -0.7028492307 0 2.8231693932 -0.0488117122 0.0475777973 0 2.9647689577 -3.9226524657 -0.7735714291 0 -4.794430704 3.3925106621 -0.9923885042 0 -1.4731605268 -0.2135749381 1.964964154 0 3.7879757215 -0.8809726587 0.2975329949 0 4.187575481 -0.8489475739 1.1743141358 0 -2.8174196728 0.9812623319 -0.3268013468 0 -3.2753257425 1.8839083211 -0.3423599907 0 3.4962476852 -1.8170151819 0.0986135236 0 -2.7500120564 0.5615518113 0.6268548237 0 -4.0350121452 3.2306741024 -0.4210280454 0 -3.9092255668 4.0108535844 0.1304661141 0 2.6578753159 -3.1469030986 -0.2930252337 0 1.7851559301 -2.9083661975 -0.635697036 0 -2.422542727 -0.0042088688 1.9254974307 0 -2.9153216998 -0.724304195 2.334687164 0 2.1380048574 1.1444863597 -1.0048849926