Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF102 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1828,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6816,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141265/Gau-22991.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141265/" 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/ CONF102 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 1.3847 1.4242 1.3623 1.5076 1.5812 1.1321 0.9637 0.9959 1.26 0.9601 0.9611 0.9668 0.9635 0.9993 1.0188 1.0407 1.5131 1.5971 1.4533 0.9613 0.9603 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.9087 113.0666 108.9179 110.6235 107.4905 107.6658 119.4571 119.4634 116.4626 113.6002 111.5437 114.6021 107.6262 111.0896 108.2498 112.2314 122.5688 107.3933 119.858 123.2261 106.9903 120.9063 107.5379 107.1506 117.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 1 10 4 4 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8426 181.1146 181.5624 174.1345 179.2929 179.1608 178.0199 182.2366 178.5001 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 45.0603 -79.7893 162.917 -141.2279 76.1319 100.9214 -41.7188 -18.2836 -160.9238 90.6117 -30.2639 -21.3517 101.0763 122.669 -114.9031 -19.0404 125.08 105.5268 -110.3529 -90.7545 128.0113 31.3552 -109.8791 9.5531 -110.9001 -111.4979 128.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 642.2000693023 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 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00071 0.00121 0.00132 0.00211 0.00225 0.00238 0.00325 0.00756 0.01125 0.01171 0.01543 0.01836 0.02047 0.02089 0.02235 0.02496 0.03062 0.03378 0.03941 0.04202 0.04831 0.05188 0.05356 0.06368 0.07827 0.09715 0.10657 0.11203 0.11326 0.12476 0.12610 0.12980 0.13778 0.14394 0.15052 0.15670 0.15999 0.16058 0.16147 0.16375 0.17833 0.18734 0.21483 0.24435 0.28274 0.29642 0.39143 0.40595 0.43969 0.46258 0.47374 0.49016 0.52047 0.54658 0.54755 0.55176 0.55222 0.55363 0.55430 0.57149 0.59981 1.24751 -2.35044498e-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 2.63494 2.70111 2.59174 2.86857 3.09781 2.06426 1.82360 1.87224 2.52823 1.81993 1.82085 1.83925 1.82276 1.86994 1.91073 1.97363 2.93519 3.15840 2.74837 1.82136 1.82049 1.82106 1.89956 1.96625 1.90594 1.94971 1.86107 1.87790 2.11951 2.00882 2.00812 1.97462 1.96576 2.09614 1.89898 1.94703 1.88083 1.97219 2.21981 1.88300 2.17902 2.24226 1.86852 2.17221 1.90329 1.89744 2.15843 2.86856 3.08532 3.18248 3.17852 2.98314 3.13016 3.15592 3.12627 3.10655 3.12385 0.82964 -1.35245 2.88362 -2.18553 1.75434 2.04789 -0.29542 -0.04620 -2.38952 1.65997 -0.44569 0.00949 2.27467 2.35312 -1.66488 -0.97179 2.18513 1.35403 -1.77224 -1.20299 2.00497 0.93854 -2.13669 -0.01575 -2.25812 -2.12876 1.91205 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00002 -0.00001 0.00003 -0.00005 -0.00000 0.00003 -0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00009 -0.00005 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00006 -0.00003 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00008 -0.00002 0.00023 0.00028 0.00026 0.00009 0.00003 0.00006 0.00001 0.00007 0.00001 -0.00021 -0.00019 -0.00001 -0.00002 0.00002 0.00001 0.00043 0.00038 0.00040 0.00035 -0.00019 -0.00015 -0.00021 -0.00016 0.00008 0.00015 0.00010 0.00017 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00009 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 -0.00005 0.00004 -0.00004 0.00005 -0.00004 -0.00003 0.00003 -0.00001 -0.00004 -0.00008 -0.00006 0.00005 -0.00012 -0.00001 -0.00010 0.00007 -0.00008 0.00009 0.00007 0.00012 0.00006 0.00011 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00011 -0.00007 -0.00009 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00008 -0.00001 0.00003 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00016 -0.00001 0.00022 0.00027 0.00025 0.00004 0.00007 0.00001 0.00004 0.00003 0.00006 -0.00026 -0.00022 0.00002 -0.00003 -0.00002 -0.00007 0.00037 0.00043 0.00028 0.00034 -0.00030 -0.00008 -0.00029 -0.00007 0.00016 0.00027 0.00016 0.00027 2.63494 2.70111 2.59178 2.86850 3.09784 2.06427 1.82360 1.87223 2.52821 1.81993 1.82085 1.83925 1.82276 1.86995 1.91075 1.97366 2.93508 3.15833 2.74828 1.82136 1.82048 1.82107 1.89957 1.96622 1.90596 1.94968 1.86109 1.87792 2.11949 2.00878 2.00810 1.97463 1.96573 2.09616 1.89896 1.94704 1.88084 1.97217 2.21982 1.88299 2.17902 2.24228 1.86851 2.17220 1.90325 1.89742 2.15839 2.86848 3.08531 3.18251 3.17850 2.98314 3.13019 3.15589 3.12627 3.10672 3.12384 0.82986 -1.35217 2.88387 -2.18549 1.75441 2.04791 -0.29538 -0.04617 -2.38946 1.65971 -0.44592 0.00951 2.27464 2.35310 -1.66495 -0.97142 2.18556 1.35431 -1.77190 -1.20329 2.00489 0.93825 -2.13677 -0.01560 -2.25785 -2.12860 1.91233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001137 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.496059e-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 1.3944 1.4294 1.3715 1.518 1.6393 1.0924 0.965 0.9907 1.3379 0.9631 0.9636 0.9733 0.9646 0.9895 1.0111 1.0444 1.5532 1.6714 1.4544 0.9638 0.9634 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 22 108.8369 112.6576 109.2023 111.7101 106.6315 107.5957 121.4391 115.0968 115.0567 113.1372 112.63 120.1002 108.8036 111.5568 107.7636 112.9979 127.1857 107.8881 124.8489 128.4721 107.0585 124.4586 109.0506 108.7154 123.6689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 1 10 4 4 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7758 182.3429 182.1157 170.9212 179.3452 180.8209 179.1221 177.9924 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 47.535 -77.4895 165.219 -125.2216 100.5164 117.3357 -16.9263 -2.6473 -136.9093 95.1094 -25.5364 0.5437 130.3291 134.8239 -95.3907 -55.6793 125.199 77.58 -101.5417 -68.9261 114.8763 53.7741 -122.4235 -0.9026 -129.3808 -121.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186811863 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:.0818,-.4018,-.2162;-.8726,-1.2737,.2803;-.5521,.5279,-1.0892;.7692,.2506,.7624;1.0795,-1.1829,-1.0332;-1.9114,1.2053,-.6493;2.1775,-.9123,-.9786;4.4793,-2.7148,1.3087;-2.3541,3.6817,1.9742;-2.7511,-1.0428,1.1612;3.4013,-.6219,-.9045;3.5328,.2784,-.5874;-2.7851,1.4819,-.2595;-2.69,2.3401,.2812;3.9386,-1.2298,-.3209;-3.1504,.6938,.3137;-2.5568,3.6451,1.0355;-3.1542,4.3729,.8419;4.8417,-2.1472,.6243;5.6265,-2.5839,.2841;-3.5145,-.4503,1.1326;-4.2724,-.9769,.8604;.7934,-1.4591,-1.911; 0.000000 1.384693 0.000000 1.424200 2.285579 0.000000 1.362250 2.291552 2.291459 0.000000 1.507619 2.354557 2.364720 2.318432 0.000000 2.596783 2.844077 1.581169 3.176412 3.846576 0.000000 2.287735 3.319349 3.088170 2.523210 1.132140 4.616426 0.000000 5.197425 5.637095 6.448244 4.780943 4.403397 7.748682 3.712051 0.000000 5.235095 5.442428 4.751624 4.795317 6.670636 3.634745 7.096342 9.383615 0.000000 3.214545 2.087651 3.516708 3.771493 4.416844 3.006211 5.374631 7.422640 4.810339 0.000000 3.397298 4.482704 4.121377 3.235447 2.392090 5.623967 1.260007 3.231164 7.741602 6.503589 0.000000 3.536968 4.750695 4.123178 3.075778 2.890101 5.522918 1.845972 3.667419 7.266330 6.655123 0.963523 0.000000 3.430694 3.397473 2.566133 3.897849 4.757632 0.995932 5.556680 8.534855 3.164529 2.897265 6.566167 6.439921 0.000000 3.930500 4.045139 3.119769 4.069845 5.324330 1.661311 5.988140 8.832195 2.186104 3.496112 6.876369 6.612812 1.018771 0.000000 3.946022 4.848712 4.883190 3.661991 2.946798 6.345032 1.906500 2.270080 8.305840 6.854398 0.999347 1.584364 7.250176 7.552823 0.000000 3.453743 3.010135 2.957530 3.969961 4.819572 1.650514 5.712789 8.415526 3.509775 1.973257 6.792685 6.756487 1.040737 1.709775 7.372673 0.000000 4.990614 5.253705 4.271982 4.760121 6.388336 3.034398 6.873062 9.488366 0.961110 4.693622 7.580890 7.145042 2.531465 1.513140 8.233682 3.095665 0.000000 5.864266 6.116031 5.028368 5.691437 7.232360 3.715135 7.724915 10.427086 1.549276 5.440119 8.424584 7.970237 3.115637 2.159189 9.113173 3.716812 0.961322 0.000000 5.139057 5.790895 6.259845 4.728078 4.222744 7.646331 3.345547 0.960148 9.358299 7.691470 2.595872 3.010811 8.492407 8.773934 1.597137 8.487773 9.405214 10.319642 0.000000 5.979549 6.629762 7.052909 5.644168 4.936885 8.488139 4.035368 1.543678 10.286025 8.563136 3.195816 3.651754 9.358482 9.664897 2.246915 9.368969 10.311647 11.216444 0.960312 0.000000 3.841226 2.895600 3.830040 4.356412 5.131508 2.913105 6.088471 8.310259 4.373572 0.966845 7.211684 7.290709 2.490669 3.031706 7.633389 1.453314 4.206997 4.845385 8.541961 9.424959 0.000000 4.521982 3.461688 4.461595 5.189735 5.680714 3.551832 6.707196 8.933795 5.159751 1.552145 7.882035 8.036959 3.084166 3.720520 8.299297 2.085449 4.933245 5.465492 9.191948 10.044945 0.962150 0.000000 2.120519 2.758888 2.536478 3.173424 0.963734 4.000825 1.756177 5.052682 7.171383 4.709071 2.918109 3.503614 4.917595 5.601244 3.531726 5.013781 6.779216 7.561372 4.826029 5.426082 5.370224 5.794392 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:.2921,.3257,.2571;-.2344,1.5312,-.1754;-.5957,-.2503,1.2102;.535,-.5465,-.7608;1.6012,.5874,.9575;-2.149,-.2673,.9149;2.4643,-.1306,.8113;5.092,.5302,-1.7259;-3.862,-2.2729,-1.5859;-2.1022,2.1472,-.8754;3.4299,-.9206,.6348;3.1294,-1.7848,.3329;-3.0889,-.1336,.6141;-3.425,-.9411,.0917;4.1193,-.5969,-.0122;-3.1304,.7427,.0541;-3.9397,-2.165,-.634;-4.7717,-2.5655,-.3664;5.2366,-.1475,-1.0613;6.1611,-.0977,-.8063;-3.0402,1.9428,-.7607;-3.4671,2.7416,-.436;1.5464,.9482,1.8495; 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0.000000 1.394352 0.000000 1.429367 2.296588 0.000000 1.371491 2.301860 2.318276 0.000000 1.517981 2.375037 2.364188 2.333231 0.000000 2.678563 2.946785 1.639292 3.255993 3.924016 0.000000 2.214529 3.188755 3.132512 2.417497 1.092358 4.697707 0.000000 5.913799 6.304302 7.116469 5.720560 4.872986 8.580387 4.065436 0.000000 5.386058 5.711031 4.809137 4.954909 6.783605 3.662685 7.151864 10.614249 0.000000 2.975774 1.861257 3.327928 3.518431 4.207952 2.966773 5.004280 7.943076 5.117202 0.000000 3.335254 4.332007 4.238071 3.039083 2.429231 5.746657 1.337882 3.354991 7.724418 6.074284 0.000000 3.414387 4.437160 4.334871 2.726482 2.919645 5.694932 1.927019 3.744175 7.225948 6.026870 0.964563 0.000000 3.479551 3.462831 2.607022 3.945737 4.811666 0.990746 5.595226 9.377310 3.248571 2.905246 6.631280 6.521311 0.000000 4.029296 4.166376 3.186761 4.188332 5.414564 1.655314 6.070013 9.828263 2.269384 3.561108 6.971341 6.736418 1.011113 0.000000 4.091840 4.903616 5.103852 3.831901 3.062212 6.621050 2.024100 2.392428 8.623199 6.658535 0.989530 1.588976 7.489206 7.865661 0.000000 3.426650 3.014664 2.940472 3.911412 4.819299 1.644300 5.636589 9.178012 3.665419 1.996638 6.703671 6.592601 1.044400 1.714141 7.483728 0.000000 5.189795 5.472012 4.415798 5.005010 6.573842 3.079928 7.064161 10.721426 0.963554 4.840082 7.771954 7.382140 2.563775 1.553236 8.692110 3.132548 0.000000 6.046638 6.342546 5.152643 5.914226 7.387185 3.767140 7.893179 11.618338 1.558173 5.665124 8.602045 8.225800 3.202605 2.247746 9.540751 3.842891 0.963823 0.000000 5.560600 6.149303 6.655543 5.350139 4.447676 8.174195 3.533357 0.963066 10.203361 7.872155 2.660239 3.119920 9.020584 9.440552 1.671352 8.924737 10.296430 11.164215 0.000000 6.367221 7.028529 7.374482 6.162530 5.182973 8.930214 4.246845 1.549156 10.947572 8.782141 3.292031 3.759239 9.806942 10.214249 2.354467 9.766614 11.040666 11.884871 0.963360 0.000000 3.645546 2.724136 3.695553 4.098597 4.980526 2.875470 5.784767 8.864099 4.604662 0.973289 6.842453 6.737049 2.491053 3.052117 7.487302 1.454375 4.269870 5.027666 8.762767 9.665101 0.000000 4.449445 3.376737 4.492659 4.996751 5.679981 3.643126 6.535352 9.464960 5.323974 1.574115 7.634047 7.578873 3.164254 3.752577 8.228357 2.144261 4.941401 5.608101 9.425158 10.337027 0.963665 0.000000 2.115724 2.933918 2.409359 3.102267 0.965007 3.996018 1.718399 5.390591 7.118677 4.674157 2.957721 3.572525 4.926400 5.588543 3.573417 5.058395 6.801746 7.539709 4.896948 5.521202 5.378890 6.029203 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:.2495,.252,.2664;-.1806,1.5295,-.0902;-.677,-.3022,1.2031;.4258,-.5682,-.8186;1.583,.3564,.9842;-2.2943,-.2457,.9416;2.3876,-.2464,.5569;5.9963,.7127,-1.0511;-4.1604,-2.3497,-1.4048;-1.8101,2.1474,-.7437;3.3198,-1.0213,-.0091;2.9879,-1.4996,-.7782;-3.2019,-.0031,.6268;-3.6454,-.7725,.1434;4.2106,-.6486,-.2253;-3.1159,.8543,.0368;-4.377,-1.9516,-.5546;-5.1712,-2.3826,-.2195;5.7438,-.058,-.5317;6.5579,-.4648,-.2156;-2.7704,1.9973,-.7935;-3.2194,2.8486,-.7442;1.535,.2975,1.9462; 1.5893284 0.3073447 0.2843288 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= 303 303 303 303 303 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= 2.86D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 -2.87016650e-01 -1.14602544e-01 -4.82696506e-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 0.004240865 -0.003512162 -0.001543240 -0.008456594 -0.003173731 0.002748588 -0.003537631 0.003610691 -0.005152738 0.005022861 0.002968409 0.004672141 0.000961146 -0.001310051 -0.001541419 -0.000680442 0.000555927 -0.000250084 -0.002743370 -0.000060520 0.000431218 -0.001068700 -0.001881542 0.003206845 0.001395084 0.000513073 0.003216712 0.004303756 -0.002906300 -0.000047351 0.002385769 0.000221510 0.000432087 0.000842102 0.002050727 0.000165325 0.000485559 0.000397652 0.000010300 -0.000149574 -0.001680277 -0.001323583 -0.000213303 0.000898696 -0.000757069 0.000436436 0.001529540 -0.000861852 -0.000028729 -0.001116375 -0.000892548 -0.001544197 0.003167926 -0.000811120 -0.001092970 0.001555476 -0.001032943 0.003538379 -0.001538805 -0.000996022 -0.000166252 0.001215464 -0.000146355 -0.002782188 -0.001605285 0.000427577 -0.001148008 0.000099957 0.000045529 0.008456594 0.002307755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.900360274968 -783.900360464321 -0.000000189353 -783.900360465508 -0.000000001186 -783.900360466161 -0.000000000654 -783.900360466206 -0.000000000044 -783.900360466 5 7.815377866390e+02 -3.121058481438e+03 9.187896477874e+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) PT8839.200S Wed Jun 28 08:36:00 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 0.954495 -0.413190 -0.404226 -0.347757 -0.754235 0.390292 0.598917 0.309870 0.316190 0.338620 -0.662573 0.306765 -0.651869 0.553098 0.499583 0.494508 -0.607786 0.325254 -0.608978 0.317898 -0.574226 0.315716 0.303632 1.00000 -24.79079 -24.77650 -24.76908 -19.33602 -19.31083 -19.30027 -19.29141 -19.28220 -19.27396 -7.00225 -1.34012 -1.29813 -1.29058 -1.24027 -1.20853 -1.18802 -1.17873 -1.17257 -1.15813 -0.75361 -0.74263 -0.73697 -0.72502 -0.71080 -0.70167 -0.69789 -0.68402 -0.66621 -0.64451 -0.63080 -0.59579 -0.58241 -0.56352 -0.55739 -0.55275 -0.54286 -0.53721 -0.52897 -0.52132 -0.52059 -0.50319 -0.49415 -0.49233 -0.48673 -0.48123 -0.46556 -0.13045 -0.11959 -0.10210 -0.09372 -0.07403 -0.05832 -0.04299 -0.03546 -0.02218 -0.01981 -0.01378 -0.00253 0.01032 0.01146 0.01284 0.02493 0.02951 0.03725 0.04236 0.04483 0.05076 0.06109 0.07245 0.07332 0.07824 0.07939 0.08143 0.09018 0.09614 0.10457 0.11587 0.12187 0.13109 0.13771 0.14015 0.14411 0.15390 0.15747 0.16478 0.16691 0.17838 0.18397 0.19489 0.19798 0.21280 0.22448 0.23169 0.24262 0.25498 0.25743 0.27364 0.29478 0.30405 0.32359 0.34632 0.35407 0.36115 0.37017 0.37334 0.37614 0.38637 0.39323 0.41089 0.41491 0.42097 0.44226 0.44517 0.47328 0.47680 0.48997 0.49151 0.50701 0.52448 0.63072 0.74143 0.76888 0.79419 0.79847 0.80716 0.81536 0.82904 0.83182 0.84427 0.85003 0.86292 0.86949 0.88805 0.89243 0.90264 0.91120 0.92483 0.95738 0.96611 1.00727 1.05853 1.08042 1.09624 1.11905 1.13366 1.14489 1.15627 1.16638 1.18476 1.19272 1.21617 1.22564 1.23181 1.24668 1.25233 1.25449 1.26777 1.28446 1.28746 1.30277 1.31548 1.32292 1.32608 1.33400 1.34479 1.35015 1.36539 1.38009 1.39823 1.42272 1.44317 1.45426 1.48629 1.49926 1.51174 1.54469 1.60455 1.61046 1.63537 1.72457 1.72954 1.75441 1.81283 1.83257 1.84671 1.85030 1.87744 1.88404 1.90523 1.91219 1.92263 1.93138 1.94669 1.97048 2.08110 2.09528 2.10243 2.12334 2.16591 2.18959 2.20564 2.21865 2.26688 2.27248 2.30382 2.36879 2.37995 2.43451 2.43976 2.44499 2.51900 2.55151 2.58909 2.59443 2.63775 2.68263 2.89501 2.92767 2.97491 2.98319 2.99382 2.99918 3.04779 3.04909 3.07124 3.09014 3.13913 3.14439 3.14851 3.17151 3.18516 3.20008 3.32136 3.48562 3.52969 3.53313 3.55441 3.56426 3.63769 3.64406 3.65200 3.66767 3.67597 3.68766 3.69560 3.69937 3.71130 3.72189 3.72916 3.74553 3.74998 3.76552 3.78269 3.85780 3.86623 3.95846 4.11218 4.12815 4.23518 4.51041 4.52228 4.77156 4.79460 4.80392 4.83987 4.89046 4.89159 5.14876 5.15498 5.20789 5.21911 5.33507 5.46685 5.48284 5.48599 5.53905 5.57813 5.67255 5.75676 6.16176 6.17970 6.22414 6.27134 6.28921 6.34465 6.41375 6.47034 6.50483 14.40759 49.68591 49.70985 49.72623 49.74409 49.75612 49.77736 66.69407 66.70462 66.70797 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 0.955444 -0.370325 -0.443361 -0.364275 -0.709500 0.386950 0.575948 0.314236 0.321339 0.341233 -0.695335 0.313621 -0.622962 0.567821 0.505591 0.486346 -0.637700 0.331935 -0.626991 0.314160 -0.596712 0.324530 0.328009 1.00000 -1.52762847e-01 -4.52411165e-01 -3.70695505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3883 -1.1499 -0.9422 1.5365 52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199 65.4322 -25.7290 -39.7032 8.8415 1.7318 2.6199 174.0117 6.5755 6.7442 -77.3341 -64.0058 -65.8092 8.8845 -4.8283 -24.8054 -13.0657 352.0452 -332.6928 -195.3903 420.6412 -143.5658 15.1606 6.3459 27.9584 19.7276 -227.0973 -526.0951 -97.6650 8.9015 47.4292 44.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9003605 6.168E-9 4.784E-6 28.1209403,1.0558496,-29.1767899,-31.3165351,-5.2067435,4.596876 C01 [X(B1F3H13O6)] 0.1113618 0.4831731 0.3457887 0.000004204 -0.000018572 -0.000008304 0.000003358 0.000003304 -0.000001672 0.000000279 0.000002919 -0.000002577 0.000000378 0.000005523 0.000004792 -0.000006624 0.000003580 0.000013917 -0.000005134 0.000001618 0.000001870 -0.000004097 0.000000487 -0.000006531 0.000004403 -0.000001300 -0.000001826 -0.000001727 0.000001599 0.000000608 0.000001926 0.000000099 -0.000002138 0.000000726 0.000000466 -0.000001513 0.000000808 -0.000000832 0.000001933 0.000006307 0.000005075 -0.000007774 -0.000000376 0.000004106 0.000004007 0.000004789 -0.000000230 -0.000000092 -0.000001415 -0.000012426 0.000009336 0.000000759 -0.000006693 -0.000003060 0.000000579 0.000000825 0.000002230 -0.000007717 0.000002994 0.000001871 0.000000227 -0.000000880 0.000001102 -0.000003200 0.000008245 -0.000003205 0.000000222 -0.000001922 -0.000000602 0.000001324 0.000002015 -0.000002373 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:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF102 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:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; Optimization basicity/ CONF102 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/CONF102/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 1.3944 1.4294 1.3715 1.518 1.6393 1.0924 0.965 0.9907 1.3379 0.9631 0.9636 0.9733 0.9646 0.9895 1.0111 1.0444 1.5532 1.6714 1.4544 0.9638 0.9634 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 22 108.8369 112.6576 109.2023 111.7101 106.6315 107.5957 121.4391 115.0968 115.0567 113.1372 112.63 120.1002 108.8036 111.5568 107.7636 112.9979 127.1857 107.8881 124.8489 128.4721 107.0585 124.4586 109.0506 108.7154 123.6689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 10 1 10 4 4 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.3563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7758 182.3429 182.1157 170.9212 179.3452 180.8209 179.1221 177.9924 178.9833 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 47.535 -77.4895 165.219 -125.2216 100.5164 117.3357 -16.9263 -2.6473 -136.9093 95.1094 -25.5364 0.5437 130.3291 134.8239 -95.3907 -55.6793 125.199 77.58 -101.5417 -68.9261 114.8763 53.7741 -122.4235 -0.9026 -129.3808 -121.9692 109.5526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00045 0.00047 0.00056 0.00098 0.00115 0.00147 0.00186 0.00423 0.00541 0.00593 0.00976 0.01078 0.01139 0.01417 0.01482 0.01604 0.01919 0.02123 0.02141 0.02295 0.02338 0.02612 0.02775 0.02880 0.03099 0.03680 0.03966 0.04237 0.04608 0.05047 0.05226 0.07414 0.07723 0.08036 0.08368 0.08882 0.09099 0.10347 0.10373 0.10388 0.10652 0.12774 0.15577 0.18923 0.25792 0.27928 0.29065 0.30710 0.33747 0.39605 0.41429 0.43422 0.45012 0.49198 0.52922 0.53207 0.53391 0.53492 0.53556 0.53807 0.53988 1.03506 Angle between quadratic step and forces= 78.56 degrees. 1 2 0.00095955 0.00000076 0.00000018 0.00000002 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 2.63494 2.70111 2.59174 2.86857 3.09781 2.06426 1.82360 1.87224 2.52823 1.81993 1.82085 1.83925 1.82276 1.86994 1.91073 1.97363 2.93519 3.15840 2.74837 1.82136 1.82049 1.82106 1.89956 1.96625 1.90594 1.94971 1.86107 1.87790 2.11951 2.00882 2.00812 1.97462 1.96576 2.09614 1.89898 1.94703 1.88083 1.97219 2.21981 1.88300 2.17902 2.24226 1.86852 2.17221 1.90329 1.89744 2.15843 2.86856 3.08532 3.18248 3.17852 2.98314 3.13016 3.15592 3.12627 3.10655 3.12385 0.82964 -1.35245 2.88362 -2.18553 1.75434 2.04789 -0.29542 -0.04620 -2.38952 1.65997 -0.44569 0.00949 2.27467 2.35312 -1.66488 -0.97179 2.18513 1.35403 -1.77224 -1.20299 2.00497 0.93854 -2.13669 -0.01575 -2.25812 -2.12876 1.91205 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00006 0.00040 -0.00005 0.00001 -0.00005 0.00011 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00014 -0.00010 -0.00008 -0.00039 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00005 0.00002 0.00004 -0.00011 0.00006 -0.00005 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00020 -0.00004 -0.00016 -0.00007 -0.00002 -0.00011 -0.00040 0.00002 0.00002 -0.00001 0.00008 0.00005 -0.00004 -0.00005 0.00011 0.00000 0.00112 0.00118 0.00115 -0.00003 0.00008 -0.00007 0.00004 -0.00005 0.00006 -0.00112 -0.00101 0.00014 0.00004 0.00006 -0.00004 0.00061 0.00037 0.00050 0.00026 -0.00091 0.00002 -0.00091 0.00002 0.00057 0.00079 0.00056 0.00078 -0.00000 -0.00002 0.00005 -0.00006 0.00040 -0.00005 0.00001 -0.00005 0.00011 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00014 -0.00010 -0.00008 -0.00039 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00005 0.00002 0.00004 -0.00011 0.00006 -0.00005 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00020 -0.00004 -0.00016 -0.00007 -0.00002 -0.00011 -0.00040 0.00002 0.00002 -0.00001 0.00008 0.00005 -0.00004 -0.00005 0.00011 0.00000 0.00112 0.00118 0.00115 -0.00003 0.00008 -0.00007 0.00004 -0.00005 0.00006 -0.00112 -0.00101 0.00014 0.00004 0.00006 -0.00004 0.00061 0.00037 0.00050 0.00026 -0.00091 0.00002 -0.00091 0.00002 0.00057 0.00079 0.00056 0.00078 2.63494 2.70109 2.59179 2.86850 3.09821 2.06420 1.82361 1.87219 2.52834 1.81993 1.82085 1.83927 1.82276 1.86995 1.91074 1.97377 2.93509 3.15832 2.74798 1.82136 1.82049 1.82107 1.89959 1.96621 1.90594 1.94966 1.86109 1.87794 2.11940 2.00887 2.00807 1.97454 1.96575 2.09613 1.89893 1.94704 1.88081 1.97219 2.21982 1.88298 2.17900 2.24246 1.86849 2.17205 1.90322 1.89743 2.15832 2.86816 3.08534 3.18250 3.17850 2.98322 3.13022 3.15588 3.12622 3.10667 3.12385 0.83077 -1.35127 2.88476 -2.18556 1.75442 2.04782 -0.29538 -0.04625 -2.38946 1.65885 -0.44670 0.00963 2.27471 2.35318 -1.66493 -0.97117 2.18551 1.35452 -1.77198 -1.20390 2.00499 0.93763 -2.13667 -0.01518 -2.25733 -2.12821 1.91283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002829 0.000960 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.864671e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 636.8492364275 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) -0.0185498824 0.000000 1.394352 0.000000 1.429367 2.296588 0.000000 1.371491 2.301860 2.318276 0.000000 1.517981 2.375037 2.364188 2.333231 0.000000 2.678563 2.946785 1.639292 3.255993 3.924016 0.000000 2.214529 3.188755 3.132512 2.417497 1.092358 4.697707 0.000000 5.913799 6.304302 7.116469 5.720560 4.872986 8.580387 4.065436 0.000000 5.386058 5.711031 4.809137 4.954909 6.783605 3.662685 7.151864 10.614249 0.000000 2.975774 1.861257 3.327928 3.518431 4.207952 2.966773 5.004280 7.943076 5.117202 0.000000 3.335254 4.332007 4.238071 3.039083 2.429231 5.746657 1.337882 3.354991 7.724418 6.074284 0.000000 3.414387 4.437160 4.334871 2.726482 2.919645 5.694932 1.927019 3.744175 7.225948 6.026870 0.964563 0.000000 3.479551 3.462831 2.607022 3.945737 4.811666 0.990746 5.595226 9.377310 3.248571 2.905246 6.631280 6.521311 0.000000 4.029296 4.166376 3.186761 4.188332 5.414564 1.655314 6.070013 9.828263 2.269384 3.561108 6.971341 6.736418 1.011113 0.000000 4.091840 4.903616 5.103852 3.831901 3.062212 6.621050 2.024100 2.392428 8.623199 6.658535 0.989530 1.588976 7.489206 7.865661 0.000000 3.426650 3.014664 2.940472 3.911412 4.819299 1.644300 5.636589 9.178012 3.665419 1.996638 6.703671 6.592601 1.044400 1.714141 7.483728 0.000000 5.189795 5.472012 4.415798 5.005010 6.573842 3.079928 7.064161 10.721426 0.963554 4.840082 7.771954 7.382140 2.563775 1.553236 8.692110 3.132548 0.000000 6.046638 6.342546 5.152643 5.914226 7.387185 3.767140 7.893179 11.618338 1.558173 5.665124 8.602045 8.225800 3.202605 2.247746 9.540751 3.842891 0.963823 0.000000 5.560600 6.149303 6.655543 5.350139 4.447676 8.174195 3.533357 0.963066 10.203361 7.872155 2.660239 3.119920 9.020584 9.440552 1.671352 8.924737 10.296430 11.164215 0.000000 6.367221 7.028529 7.374482 6.162530 5.182973 8.930214 4.246845 1.549156 10.947572 8.782141 3.292031 3.759239 9.806942 10.214249 2.354467 9.766614 11.040666 11.884871 0.963360 0.000000 3.645546 2.724136 3.695553 4.098597 4.980526 2.875470 5.784767 8.864099 4.604662 0.973289 6.842453 6.737049 2.491053 3.052117 7.487302 1.454375 4.269870 5.027666 8.762767 9.665101 0.000000 4.449445 3.376737 4.492659 4.996751 5.679981 3.643126 6.535352 9.464960 5.323974 1.574115 7.634047 7.578873 3.164254 3.752577 8.228357 2.144261 4.941401 5.608101 9.425158 10.337027 0.963665 0.000000 2.115724 2.933918 2.409359 3.102267 0.965007 3.996018 1.718399 5.390591 7.118677 4.674157 2.957721 3.572525 4.926400 5.588543 3.573417 5.058395 6.801746 7.539709 4.896948 5.521202 5.378890 6.029203 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:.2495,.252,.2664;-.1806,1.5295,-.0902;-.677,-.3022,1.2031;.4258,-.5682,-.8186;1.583,.3564,.9842;-2.2943,-.2457,.9416;2.3876,-.2464,.5569;5.9963,.7127,-1.0511;-4.1604,-2.3497,-1.4048;-1.8101,2.1474,-.7437;3.3198,-1.0213,-.0091;2.9879,-1.4996,-.7782;-3.2019,-.0031,.6268;-3.6454,-.7725,.1434;4.2106,-.6486,-.2253;-3.1159,.8543,.0368;-4.377,-1.9516,-.5546;-5.1712,-2.3826,-.2195;5.7438,-.058,-.5317;6.5579,-.4648,-.2156;-2.7704,1.9973,-.7935;-3.2194,2.8486,-.7442;1.535,.2975,1.9462; 1.5893284 0.3073447 0.2843288 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= 2.86D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360466234 -783.900360466 1 7.815377769764e+02 -3.121058475283e+03 9.187896512953e+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= 2.80D+01 1.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.81D+00 2.04D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.01D-02 1.20D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-05 8.60D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.32D-07 4.34D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.30D-10 1.20D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.96D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.763 0.167 60.928 -0.725 0.078 55.337 75.975 0.270 72.000 -1.319 0.256 68.925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2391.200S Wed Jun 28 08:41:02 2023 -24.79079 -24.77650 -24.76908 -19.33602 -19.31083 -19.30026 -19.29141 -19.28220 -19.27396 -7.00225 -1.34012 -1.29813 -1.29058 -1.24027 -1.20853 -1.18802 -1.17872 -1.17257 -1.15813 -0.75361 -0.74263 -0.73697 -0.72502 -0.71080 -0.70167 -0.69789 -0.68402 -0.66621 -0.64451 -0.63080 -0.59579 -0.58241 -0.56352 -0.55739 -0.55275 -0.54286 -0.53721 -0.52897 -0.52132 -0.52059 -0.50319 -0.49415 -0.49233 -0.48673 -0.48123 -0.46556 -0.13045 -0.11959 -0.10210 -0.09372 -0.07403 -0.05832 -0.04299 -0.03546 -0.02218 -0.01981 -0.01378 -0.00253 0.01032 0.01146 0.01284 0.02493 0.02951 0.03725 0.04236 0.04483 0.05076 0.06109 0.07245 0.07332 0.07824 0.07939 0.08143 0.09018 0.09614 0.10457 0.11587 0.12187 0.13109 0.13771 0.14015 0.14411 0.15390 0.15747 0.16478 0.16691 0.17838 0.18397 0.19489 0.19798 0.21280 0.22448 0.23169 0.24262 0.25498 0.25743 0.27364 0.29478 0.30405 0.32359 0.34632 0.35407 0.36115 0.37017 0.37334 0.37614 0.38637 0.39323 0.41089 0.41491 0.42097 0.44226 0.44517 0.47328 0.47680 0.48997 0.49151 0.50701 0.52448 0.63072 0.74143 0.76888 0.79419 0.79847 0.80716 0.81536 0.82904 0.83182 0.84427 0.85003 0.86292 0.86949 0.88805 0.89243 0.90264 0.91120 0.92483 0.95738 0.96610 1.00727 1.05853 1.08042 1.09624 1.11905 1.13366 1.14489 1.15627 1.16638 1.18476 1.19272 1.21617 1.22564 1.23181 1.24668 1.25233 1.25449 1.26777 1.28446 1.28746 1.30277 1.31548 1.32292 1.32608 1.33400 1.34479 1.35015 1.36539 1.38009 1.39823 1.42272 1.44317 1.45426 1.48629 1.49926 1.51174 1.54469 1.60455 1.61046 1.63537 1.72457 1.72954 1.75441 1.81283 1.83257 1.84671 1.85030 1.87744 1.88404 1.90523 1.91219 1.92263 1.93138 1.94669 1.97048 2.08110 2.09528 2.10243 2.12334 2.16591 2.18959 2.20564 2.21865 2.26688 2.27248 2.30382 2.36879 2.37995 2.43451 2.43976 2.44499 2.51900 2.55151 2.58909 2.59443 2.63775 2.68263 2.89501 2.92767 2.97491 2.98319 2.99382 2.99918 3.04779 3.04909 3.07124 3.09014 3.13913 3.14439 3.14851 3.17151 3.18516 3.20008 3.32136 3.48562 3.52969 3.53313 3.55441 3.56426 3.63769 3.64406 3.65201 3.66767 3.67597 3.68766 3.69560 3.69937 3.71130 3.72189 3.72916 3.74553 3.74998 3.76552 3.78269 3.85780 3.86623 3.95846 4.11218 4.12815 4.23518 4.51041 4.52228 4.77156 4.79460 4.80392 4.83987 4.89046 4.89159 5.14876 5.15498 5.20789 5.21911 5.33507 5.46685 5.48284 5.48599 5.53905 5.57813 5.67255 5.75676 6.16176 6.17970 6.22414 6.27134 6.28921 6.34465 6.41375 6.47034 6.50483 14.40759 49.68591 49.70985 49.72624 49.74409 49.75612 49.77736 66.69407 66.70462 66.70797 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 0.955443 -0.370325 -0.443360 -0.364275 -0.709501 0.386950 0.575948 0.314236 0.321339 0.341233 -0.695336 0.313621 -0.622962 0.567821 0.505592 0.486346 -0.637700 0.331935 -0.626991 0.314160 -0.596711 0.324529 0.328009 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 0.955443 -0.370325 -0.443360 -0.364275 0.194456 0.123877 0.818154 0.015574 0.001405 0.069051 1.00000 -1.52763736e-01 -4.52411955e-01 -3.70694857e-01 7.27626981e+01 1.67270872e-01 6.09282541e+01 -7.25290161e-01 7.83598582e-02 5.53371704e+01 -2.3305 -1.3592 -0.0012 -0.0006 -0.0005 1.7767 11.8907 14.2264 26.4783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9003605 4.416E-9 4.767E-6 0.1715677 0.1919269 -783.7084336 -783.7074894 -783.7824585 28.1209464,1.0558418,-29.1767881,-31.3165417,-5.2067438,4.5968742 C01 [X(B1F3H13O6)] 0.1113613 0.4831742 0.3457881 2.2776911 -0.1234252 -0.1143086 -0.11997 1.7770761 0.0039304 -0.1076179 -0.0386574 1.7383547 -1.001939 -0.1828222 0.223374 -0.2630617 -0.6633235 0.1361512 0.273888 0.1182562 -0.5365274 -0.9662766 0.3667346 -0.0546737 0.4216756 -0.7670227 0.1561405 -0.136433 0.208138 -0.6376143 -0.6913645 -0.0669293 -0.1483989 -0.0969957 -0.5631929 -0.201946 -0.1647806 -0.1904964 -0.7172598 -1.5755857 0.1938477 -0.0070707 0.1556875 -0.6283094 -0.2019836 -0.001135 -0.1578226 -0.6563026 0.8859327 -0.3071336 -0.1579361 -0.2621815 0.397715 0.0601181 -0.2157881 0.0971935 0.4098564 1.7551644 0.0087027 0.411407 0.2150461 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF102 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 46 636.8492364275 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) -0.0185498824 0.000000 1.394352 0.000000 1.429367 2.296588 0.000000 1.371491 2.301860 2.318276 0.000000 1.517981 2.375037 2.364188 2.333231 0.000000 2.678563 2.946785 1.639292 3.255993 3.924016 0.000000 2.214529 3.188755 3.132512 2.417497 1.092358 4.697707 0.000000 5.913799 6.304302 7.116469 5.720560 4.872986 8.580387 4.065436 0.000000 5.386058 5.711031 4.809137 4.954909 6.783605 3.662685 7.151864 10.614249 0.000000 2.975774 1.861257 3.327928 3.518431 4.207952 2.966773 5.004280 7.943076 5.117202 0.000000 3.335254 4.332007 4.238071 3.039083 2.429231 5.746657 1.337882 3.354991 7.724418 6.074284 0.000000 3.414387 4.437160 4.334871 2.726482 2.919645 5.694932 1.927019 3.744175 7.225948 6.026870 0.964563 0.000000 3.479551 3.462831 2.607022 3.945737 4.811666 0.990746 5.595226 9.377310 3.248571 2.905246 6.631280 6.521311 0.000000 4.029296 4.166376 3.186761 4.188332 5.414564 1.655314 6.070013 9.828263 2.269384 3.561108 6.971341 6.736418 1.011113 0.000000 4.091840 4.903616 5.103852 3.831901 3.062212 6.621050 2.024100 2.392428 8.623199 6.658535 0.989530 1.588976 7.489206 7.865661 0.000000 3.426650 3.014664 2.940472 3.911412 4.819299 1.644300 5.636589 9.178012 3.665419 1.996638 6.703671 6.592601 1.044400 1.714141 7.483728 0.000000 5.189795 5.472012 4.415798 5.005010 6.573842 3.079928 7.064161 10.721426 0.963554 4.840082 7.771954 7.382140 2.563775 1.553236 8.692110 3.132548 0.000000 6.046638 6.342546 5.152643 5.914226 7.387185 3.767140 7.893179 11.618338 1.558173 5.665124 8.602045 8.225800 3.202605 2.247746 9.540751 3.842891 0.963823 0.000000 5.560600 6.149303 6.655543 5.350139 4.447676 8.174195 3.533357 0.963066 10.203361 7.872155 2.660239 3.119920 9.020584 9.440552 1.671352 8.924737 10.296430 11.164215 0.000000 6.367221 7.028529 7.374482 6.162530 5.182973 8.930214 4.246845 1.549156 10.947572 8.782141 3.292031 3.759239 9.806942 10.214249 2.354467 9.766614 11.040666 11.884871 0.963360 0.000000 3.645546 2.724136 3.695553 4.098597 4.980526 2.875470 5.784767 8.864099 4.604662 0.973289 6.842453 6.737049 2.491053 3.052117 7.487302 1.454375 4.269870 5.027666 8.762767 9.665101 0.000000 4.449445 3.376737 4.492659 4.996751 5.679981 3.643126 6.535352 9.464960 5.323974 1.574115 7.634047 7.578873 3.164254 3.752577 8.228357 2.144261 4.941401 5.608101 9.425158 10.337027 0.963665 0.000000 2.115724 2.933918 2.409359 3.102267 0.965007 3.996018 1.718399 5.390591 7.118677 4.674157 2.957721 3.572525 4.926400 5.588543 3.573417 5.058395 6.801746 7.539709 4.896948 5.521202 5.378890 6.029203 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:.2495,.252,.2664;-.1806,1.5295,-.0902;-.677,-.3022,1.2031;.4258,-.5682,-.8186;1.583,.3564,.9842;-2.2943,-.2457,.9416;2.3876,-.2464,.5569;5.9963,.7127,-1.0511;-4.1604,-2.3497,-1.4048;-1.8101,2.1474,-.7437;3.3198,-1.0213,-.0091;2.9879,-1.4996,-.7782;-3.2019,-.0031,.6268;-3.6454,-.7725,.1434;4.2106,-.6486,-.2253;-3.1159,.8543,.0368;-4.377,-1.9516,-.5546;-5.1712,-2.3826,-.2195;5.7438,-.058,-.5317;6.5579,-.4648,-.2156;-2.7704,1.9973,-.7935;-3.2194,2.8486,-.7442;1.535,.2975,1.9462; 1.5893284 0.3073447 0.2843288 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= 2.86D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360466221 -783.900360466 1 7.815377920765e+02 -3.121058482298e+03 9.187896432106e+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. PT31.100S Wed Jun 28 08:41:06 2023 -24.79079 -24.77650 -24.76908 -19.33602 -19.31083 -19.30027 -19.29142 -19.28220 -19.27396 -7.00225 -1.34012 -1.29813 -1.29058 -1.24027 -1.20853 -1.18802 -1.17873 -1.17257 -1.15813 -0.75361 -0.74263 -0.73697 -0.72502 -0.71080 -0.70167 -0.69789 -0.68402 -0.66621 -0.64451 -0.63080 -0.59579 -0.58241 -0.56352 -0.55739 -0.55275 -0.54286 -0.53721 -0.52897 -0.52132 -0.52059 -0.50319 -0.49415 -0.49233 -0.48673 -0.48123 -0.46555 -0.13045 -0.11959 -0.10210 -0.09372 -0.07403 -0.05832 -0.04299 -0.03546 -0.02218 -0.01981 -0.01378 -0.00253 0.01032 0.01146 0.01284 0.02493 0.02951 0.03725 0.04236 0.04483 0.05076 0.06109 0.07245 0.07332 0.07824 0.07939 0.08143 0.09018 0.09614 0.10457 0.11587 0.12187 0.13109 0.13771 0.14015 0.14411 0.15390 0.15747 0.16478 0.16691 0.17838 0.18397 0.19489 0.19798 0.21280 0.22448 0.23169 0.24262 0.25498 0.25743 0.27364 0.29478 0.30405 0.32359 0.34632 0.35407 0.36115 0.37017 0.37334 0.37614 0.38637 0.39323 0.41089 0.41491 0.42097 0.44226 0.44517 0.47328 0.47680 0.48997 0.49151 0.50701 0.52448 0.63072 0.74143 0.76888 0.79419 0.79847 0.80716 0.81536 0.82904 0.83182 0.84427 0.85003 0.86292 0.86949 0.88805 0.89243 0.90264 0.91120 0.92483 0.95738 0.96611 1.00727 1.05853 1.08042 1.09624 1.11905 1.13366 1.14489 1.15627 1.16638 1.18476 1.19272 1.21617 1.22564 1.23181 1.24668 1.25233 1.25449 1.26777 1.28446 1.28746 1.30277 1.31548 1.32292 1.32608 1.33400 1.34479 1.35015 1.36539 1.38009 1.39823 1.42272 1.44317 1.45426 1.48629 1.49926 1.51174 1.54469 1.60455 1.61046 1.63537 1.72457 1.72954 1.75441 1.81283 1.83257 1.84671 1.85030 1.87744 1.88404 1.90523 1.91219 1.92263 1.93138 1.94669 1.97048 2.08110 2.09527 2.10243 2.12334 2.16591 2.18959 2.20564 2.21865 2.26688 2.27248 2.30382 2.36879 2.37995 2.43451 2.43976 2.44499 2.51900 2.55151 2.58909 2.59443 2.63775 2.68263 2.89501 2.92767 2.97491 2.98319 2.99382 2.99918 3.04779 3.04909 3.07124 3.09014 3.13913 3.14439 3.14851 3.17151 3.18516 3.20008 3.32136 3.48562 3.52969 3.53313 3.55441 3.56426 3.63769 3.64406 3.65200 3.66767 3.67597 3.68766 3.69560 3.69937 3.71130 3.72189 3.72916 3.74553 3.74998 3.76552 3.78269 3.85780 3.86623 3.95846 4.11218 4.12815 4.23518 4.51041 4.52228 4.77156 4.79460 4.80392 4.83987 4.89046 4.89159 5.14876 5.15498 5.20789 5.21911 5.33507 5.46685 5.48284 5.48599 5.53905 5.57813 5.67255 5.75676 6.16176 6.17970 6.22414 6.27134 6.28921 6.34465 6.41375 6.47034 6.50483 14.40759 49.68591 49.70985 49.72623 49.74409 49.75612 49.77736 66.69407 66.70462 66.70797 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 0.955444 -0.370325 -0.443361 -0.364275 -0.709500 0.386950 0.575948 0.314236 0.321340 0.341233 -0.695335 0.313620 -0.622963 0.567821 0.505591 0.486346 -0.637700 0.331935 -0.626991 0.314160 -0.596713 0.324530 0.328009 1.00000 -0.3883 -1.1499 -0.9422 1.5365 52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199 65.4322 -25.7290 -39.7032 8.8415 1.7318 2.6199 174.0116 6.5755 6.7442 -77.3342 -64.0058 -65.8092 8.8845 -4.8283 -24.8054 -13.0657 352.0454 -332.6926 -195.3903 420.6413 -143.5658 15.1606 6.3459 27.9584 19.7276 -227.0972 -526.0951 -97.6650 8.9015 47.4292 44.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9003605 RMSD=6.384e-09 Dipole=0.1113618,0.4831725,0.3457891 Quadrupole=28.1209394,1.0558535,-29.1767929,-31.3165351,-5.2067444,4.5968763 PG=C01 [X(B1F3H13O6)] 0 0.0324107385 -0.3360194953 -0.1956626605 0 -0.8974527378 -1.2551308358 0.2889041048 0 -0.6266770891 0.5550570561 -1.0982570976 0 0.6766140855 0.3424545636 0.8071652181 0 1.086801459 -1.0710890532 -1.0032506183 0 -2.0524170463 1.2650190434 -0.7103186576 0 2.1175988437 -0.8980381333 -0.6858296333 0 5.0257182317 -3.3724649273 0.7098162886 0 -2.4897943518 4.0691754715 1.6049931797 0 -2.5515709052 -1.0236789803 1.1102443662 0 3.354404409 -0.6274738204 -0.2533545602 0 3.3606692724 -0.0254455231 0.5002391708 0 -2.9320633236 1.4822747973 -0.3095705316 0 -2.9198950941 2.3846638974 0.1463849115 0 3.9911815118 -1.3643640685 -0.078204137 0 -3.1895544627 0.7024886074 0.3357222051 0 -2.951412463 3.7902870795 0.806515934 0 -3.4884369628 4.5301589745 0.5013123071 0 5.1037554382 -2.5897696965 0.1541235694 0 5.9762751511 -2.6182675733 -0.253257363 0 -3.3246133046 -0.4429290206 1.2217159046 0 -4.1169875356 -0.9890804503 1.2718400819 0 0.97241668 -1.0275074395 -1.9604628162 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:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; 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/ CONF102 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 46 636.8492364275 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) -0.0185498824 0.000000 1.394352 0.000000 1.429367 2.296588 0.000000 1.371491 2.301860 2.318276 0.000000 1.517981 2.375037 2.364188 2.333231 0.000000 2.678563 2.946785 1.639292 3.255993 3.924016 0.000000 2.214529 3.188755 3.132512 2.417497 1.092358 4.697707 0.000000 5.913799 6.304302 7.116469 5.720560 4.872986 8.580387 4.065436 0.000000 5.386058 5.711031 4.809137 4.954909 6.783605 3.662685 7.151864 10.614249 0.000000 2.975774 1.861257 3.327928 3.518431 4.207952 2.966773 5.004280 7.943076 5.117202 0.000000 3.335254 4.332007 4.238071 3.039083 2.429231 5.746657 1.337882 3.354991 7.724418 6.074284 0.000000 3.414387 4.437160 4.334871 2.726482 2.919645 5.694932 1.927019 3.744175 7.225948 6.026870 0.964563 0.000000 3.479551 3.462831 2.607022 3.945737 4.811666 0.990746 5.595226 9.377310 3.248571 2.905246 6.631280 6.521311 0.000000 4.029296 4.166376 3.186761 4.188332 5.414564 1.655314 6.070013 9.828263 2.269384 3.561108 6.971341 6.736418 1.011113 0.000000 4.091840 4.903616 5.103852 3.831901 3.062212 6.621050 2.024100 2.392428 8.623199 6.658535 0.989530 1.588976 7.489206 7.865661 0.000000 3.426650 3.014664 2.940472 3.911412 4.819299 1.644300 5.636589 9.178012 3.665419 1.996638 6.703671 6.592601 1.044400 1.714141 7.483728 0.000000 5.189795 5.472012 4.415798 5.005010 6.573842 3.079928 7.064161 10.721426 0.963554 4.840082 7.771954 7.382140 2.563775 1.553236 8.692110 3.132548 0.000000 6.046638 6.342546 5.152643 5.914226 7.387185 3.767140 7.893179 11.618338 1.558173 5.665124 8.602045 8.225800 3.202605 2.247746 9.540751 3.842891 0.963823 0.000000 5.560600 6.149303 6.655543 5.350139 4.447676 8.174195 3.533357 0.963066 10.203361 7.872155 2.660239 3.119920 9.020584 9.440552 1.671352 8.924737 10.296430 11.164215 0.000000 6.367221 7.028529 7.374482 6.162530 5.182973 8.930214 4.246845 1.549156 10.947572 8.782141 3.292031 3.759239 9.806942 10.214249 2.354467 9.766614 11.040666 11.884871 0.963360 0.000000 3.645546 2.724136 3.695553 4.098597 4.980526 2.875470 5.784767 8.864099 4.604662 0.973289 6.842453 6.737049 2.491053 3.052117 7.487302 1.454375 4.269870 5.027666 8.762767 9.665101 0.000000 4.449445 3.376737 4.492659 4.996751 5.679981 3.643126 6.535352 9.464960 5.323974 1.574115 7.634047 7.578873 3.164254 3.752577 8.228357 2.144261 4.941401 5.608101 9.425158 10.337027 0.963665 0.000000 2.115724 2.933918 2.409359 3.102267 0.965007 3.996018 1.718399 5.390591 7.118677 4.674157 2.957721 3.572525 4.926400 5.588543 3.573417 5.058395 6.801746 7.539709 4.896948 5.521202 5.378890 6.029203 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:.2495,.252,.2664;-.1806,1.5295,-.0902;-.677,-.3022,1.2031;.4258,-.5682,-.8186;1.583,.3564,.9842;-2.2943,-.2457,.9416;2.3876,-.2464,.5569;5.9963,.7127,-1.0511;-4.1604,-2.3497,-1.4048;-1.8101,2.1474,-.7437;3.3198,-1.0213,-.0091;2.9879,-1.4996,-.7782;-3.2019,-.0031,.6268;-3.6454,-.7725,.1434;4.2106,-.6486,-.2253;-3.1159,.8543,.0368;-4.377,-1.9516,-.5546;-5.1712,-2.3826,-.2195;5.7438,-.058,-.5317;6.5579,-.4648,-.2156;-2.7704,1.9973,-.7935;-3.2194,2.8486,-.7442;1.535,.2975,1.9462; 1.5893284 0.3073447 0.2843288 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= 2.86D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360466220 -783.900360466 1 7.815377920765e+02 -3.121058482298e+03 9.187896432106e+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. PT644S Wed Jun 28 08:42:38 2023 -24.79079 -24.77650 -24.76908 -19.33602 -19.31083 -19.30027 -19.29142 -19.28220 -19.27396 -7.00225 -1.34012 -1.29813 -1.29058 -1.24027 -1.20853 -1.18802 -1.17873 -1.17257 -1.15813 -0.75361 -0.74263 -0.73697 -0.72502 -0.71080 -0.70167 -0.69789 -0.68402 -0.66621 -0.64451 -0.63080 -0.59579 -0.58241 -0.56352 -0.55739 -0.55275 -0.54286 -0.53721 -0.52897 -0.52132 -0.52059 -0.50319 -0.49415 -0.49233 -0.48673 -0.48123 -0.46555 -0.13045 -0.11959 -0.10210 -0.09372 -0.07403 -0.05832 -0.04299 -0.03546 -0.02218 -0.01981 -0.01378 -0.00253 0.01032 0.01146 0.01284 0.02493 0.02951 0.03725 0.04236 0.04483 0.05076 0.06109 0.07245 0.07332 0.07824 0.07939 0.08143 0.09018 0.09614 0.10457 0.11587 0.12187 0.13109 0.13771 0.14015 0.14411 0.15390 0.15747 0.16478 0.16691 0.17838 0.18397 0.19489 0.19798 0.21280 0.22448 0.23169 0.24262 0.25498 0.25743 0.27364 0.29478 0.30405 0.32359 0.34632 0.35407 0.36115 0.37017 0.37334 0.37614 0.38637 0.39323 0.41089 0.41491 0.42097 0.44226 0.44517 0.47328 0.47680 0.48997 0.49151 0.50701 0.52448 0.63072 0.74143 0.76888 0.79419 0.79847 0.80716 0.81536 0.82904 0.83182 0.84427 0.85003 0.86292 0.86949 0.88805 0.89243 0.90264 0.91120 0.92483 0.95738 0.96611 1.00727 1.05853 1.08042 1.09624 1.11905 1.13366 1.14489 1.15627 1.16638 1.18476 1.19272 1.21617 1.22564 1.23181 1.24668 1.25233 1.25449 1.26777 1.28446 1.28746 1.30277 1.31548 1.32292 1.32608 1.33400 1.34479 1.35015 1.36539 1.38009 1.39823 1.42272 1.44317 1.45426 1.48629 1.49926 1.51174 1.54469 1.60455 1.61046 1.63537 1.72457 1.72954 1.75441 1.81283 1.83257 1.84671 1.85030 1.87744 1.88404 1.90523 1.91219 1.92263 1.93138 1.94669 1.97048 2.08110 2.09527 2.10243 2.12334 2.16591 2.18959 2.20564 2.21865 2.26688 2.27248 2.30382 2.36879 2.37995 2.43451 2.43976 2.44499 2.51900 2.55151 2.58909 2.59443 2.63775 2.68263 2.89501 2.92767 2.97491 2.98319 2.99382 2.99918 3.04779 3.04909 3.07124 3.09014 3.13913 3.14439 3.14851 3.17151 3.18516 3.20008 3.32136 3.48562 3.52969 3.53313 3.55441 3.56426 3.63769 3.64406 3.65200 3.66767 3.67597 3.68766 3.69560 3.69937 3.71130 3.72189 3.72916 3.74553 3.74998 3.76552 3.78269 3.85780 3.86623 3.95846 4.11218 4.12815 4.23518 4.51041 4.52228 4.77156 4.79460 4.80392 4.83987 4.89046 4.89159 5.14876 5.15498 5.20789 5.21911 5.33507 5.46685 5.48284 5.48599 5.53905 5.57813 5.67255 5.75676 6.16176 6.17970 6.22414 6.27134 6.28921 6.34465 6.41375 6.47034 6.50483 14.40759 49.68591 49.70985 49.72623 49.74409 49.75612 49.77736 66.69407 66.70462 66.70797 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 0.955444 -0.370325 -0.443361 -0.364275 -0.709500 0.386950 0.575948 0.314236 0.321340 0.341233 -0.695335 0.313620 -0.622963 0.567821 0.505591 0.486346 -0.637700 0.331935 -0.626991 0.314160 -0.596713 0.324530 0.328009 1.00000 -0.3883 -1.1499 -0.9422 1.5365 52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199 65.4322 -25.7290 -39.7032 8.8415 1.7318 2.6199 174.0116 6.5755 6.7442 -77.3342 -64.0058 -65.8092 8.8845 -4.8283 -24.8054 -13.0657 352.0454 -332.6926 -195.3903 420.6413 -143.5658 15.1606 6.3459 27.9584 19.7276 -227.0972 -526.0951 -97.6650 8.9015 47.4292 44.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9003605 RMSD=6.384e-09 Dipole=0.1113618,0.4831725,0.3457891 Quadrupole=28.1209394,1.0558535,-29.1767929,-31.3165351,-5.2067444,4.5968763 PG=C01 [X(B1F3H13O6)] 0 0.0324107385 -0.3360194953 -0.1956626605 0 -0.8974527378 -1.2551308358 0.2889041048 0 -0.6266770891 0.5550570561 -1.0982570976 0 0.6766140855 0.3424545636 0.8071652181 0 1.086801459 -1.0710890532 -1.0032506183 0 -2.0524170463 1.2650190434 -0.7103186576 0 2.1175988437 -0.8980381333 -0.6858296333 0 5.0257182317 -3.3724649273 0.7098162886 0 -2.4897943518 4.0691754715 1.6049931797 0 -2.5515709052 -1.0236789803 1.1102443662 0 3.354404409 -0.6274738204 -0.2533545602 0 3.3606692724 -0.0254455231 0.5002391708 0 -2.9320633236 1.4822747973 -0.3095705316 0 -2.9198950941 2.3846638974 0.1463849115 0 3.9911815118 -1.3643640685 -0.078204137 0 -3.1895544627 0.7024886074 0.3357222051 0 -2.951412463 3.7902870795 0.806515934 0 -3.4884369628 4.5301589745 0.5013123071 0 5.1037554382 -2.5897696965 0.1541235694 0 5.9762751511 -2.6182675733 -0.253257363 0 -3.3246133046 -0.4429290206 1.2217159046 0 -4.1169875356 -0.9890804503 1.2718400819 0 0.97241668 -1.0275074395 -1.9604628162 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:.0324,-.336,-.1957;-.8975,-1.2551,.2889;-.6267,.5551,-1.0983;.6766,.3425,.8072;1.0868,-1.0711,-1.0033;-2.0524,1.265,-.7103;2.1176,-.898,-.6858;5.0257,-3.3725,.7098;-2.4898,4.0692,1.605;-2.5516,-1.0237,1.1102;3.3544,-.6275,-.2534;3.3607,-.0254,.5002;-2.9321,1.4823,-.3096;-2.9199,2.3847,.1464;3.9912,-1.3644,-.0782;-3.1896,.7025,.3357;-2.9514,3.7903,.8065;-3.4884,4.5302,.5013;5.1038,-2.5898,.1541;5.9763,-2.6183,-.2533;-3.3246,-.4429,1.2217;-4.117,-.9891,1.2718;.9724,-1.0275,-1.9605; 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/ CONF102 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 46 636.8492364275 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) -0.0185498824 0.000000 1.394352 0.000000 1.429367 2.296588 0.000000 1.371491 2.301860 2.318276 0.000000 1.517981 2.375037 2.364188 2.333231 0.000000 2.678563 2.946785 1.639292 3.255993 3.924016 0.000000 2.214529 3.188755 3.132512 2.417497 1.092358 4.697707 0.000000 5.913799 6.304302 7.116469 5.720560 4.872986 8.580387 4.065436 0.000000 5.386058 5.711031 4.809137 4.954909 6.783605 3.662685 7.151864 10.614249 0.000000 2.975774 1.861257 3.327928 3.518431 4.207952 2.966773 5.004280 7.943076 5.117202 0.000000 3.335254 4.332007 4.238071 3.039083 2.429231 5.746657 1.337882 3.354991 7.724418 6.074284 0.000000 3.414387 4.437160 4.334871 2.726482 2.919645 5.694932 1.927019 3.744175 7.225948 6.026870 0.964563 0.000000 3.479551 3.462831 2.607022 3.945737 4.811666 0.990746 5.595226 9.377310 3.248571 2.905246 6.631280 6.521311 0.000000 4.029296 4.166376 3.186761 4.188332 5.414564 1.655314 6.070013 9.828263 2.269384 3.561108 6.971341 6.736418 1.011113 0.000000 4.091840 4.903616 5.103852 3.831901 3.062212 6.621050 2.024100 2.392428 8.623199 6.658535 0.989530 1.588976 7.489206 7.865661 0.000000 3.426650 3.014664 2.940472 3.911412 4.819299 1.644300 5.636589 9.178012 3.665419 1.996638 6.703671 6.592601 1.044400 1.714141 7.483728 0.000000 5.189795 5.472012 4.415798 5.005010 6.573842 3.079928 7.064161 10.721426 0.963554 4.840082 7.771954 7.382140 2.563775 1.553236 8.692110 3.132548 0.000000 6.046638 6.342546 5.152643 5.914226 7.387185 3.767140 7.893179 11.618338 1.558173 5.665124 8.602045 8.225800 3.202605 2.247746 9.540751 3.842891 0.963823 0.000000 5.560600 6.149303 6.655543 5.350139 4.447676 8.174195 3.533357 0.963066 10.203361 7.872155 2.660239 3.119920 9.020584 9.440552 1.671352 8.924737 10.296430 11.164215 0.000000 6.367221 7.028529 7.374482 6.162530 5.182973 8.930214 4.246845 1.549156 10.947572 8.782141 3.292031 3.759239 9.806942 10.214249 2.354467 9.766614 11.040666 11.884871 0.963360 0.000000 3.645546 2.724136 3.695553 4.098597 4.980526 2.875470 5.784767 8.864099 4.604662 0.973289 6.842453 6.737049 2.491053 3.052117 7.487302 1.454375 4.269870 5.027666 8.762767 9.665101 0.000000 4.449445 3.376737 4.492659 4.996751 5.679981 3.643126 6.535352 9.464960 5.323974 1.574115 7.634047 7.578873 3.164254 3.752577 8.228357 2.144261 4.941401 5.608101 9.425158 10.337027 0.963665 0.000000 2.115724 2.933918 2.409359 3.102267 0.965007 3.996018 1.718399 5.390591 7.118677 4.674157 2.957721 3.572525 4.926400 5.588543 3.573417 5.058395 6.801746 7.539709 4.896948 5.521202 5.378890 6.029203 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:.2495,.252,.2664;-.1806,1.5295,-.0902;-.677,-.3022,1.2031;.4258,-.5682,-.8186;1.583,.3564,.9842;-2.2943,-.2457,.9416;2.3876,-.2464,.5569;5.9963,.7127,-1.0511;-4.1604,-2.3497,-1.4048;-1.8101,2.1474,-.7437;3.3198,-1.0213,-.0091;2.9879,-1.4996,-.7782;-3.2019,-.0031,.6268;-3.6454,-.7725,.1434;4.2106,-.6486,-.2253;-3.1159,.8543,.0368;-4.377,-1.9516,-.5546;-5.1712,-2.3826,-.2195;5.7438,-.058,-.5317;6.5579,-.4648,-.2156;-2.7704,1.9973,-.7935;-3.2194,2.8486,-.7442;1.535,.2975,1.9462; 1.5893284 0.3073447 0.2843288 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= 5.70D-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= 534 534 534 534 534 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.905779529872 -783.942526430738 -0.036746900867 -783.942694832314 -0.000168401576 -783.942918675732 -0.000223843418 -783.942931023900 -0.000012348168 -783.942932005744 -0.000000981844 -783.942932057772 -0.000000052028 -783.942932066796 -0.000000009024 -783.942932066814 -0.000000000018 -783.942932067 9 7.814123377747e+02 -3.121172196634e+03 9.189862402477e+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. PT763.800S Wed Jun 28 08:44:14 2023 -24.78876 -24.77450 -24.76667 -19.33515 -19.30922 -19.29972 -19.29066 -19.28194 -19.27320 -6.99141 -1.33588 -1.29474 -1.28674 -1.23855 -1.20635 -1.18665 -1.17686 -1.17114 -1.15649 -0.75157 -0.74051 -0.73435 -0.72225 -0.70928 -0.69945 -0.69660 -0.68224 -0.66300 -0.64128 -0.62755 -0.59494 -0.58150 -0.56266 -0.55647 -0.55127 -0.54140 -0.53728 -0.52820 -0.52060 -0.51935 -0.50242 -0.49387 -0.49287 -0.48685 -0.48172 -0.46595 -0.13060 -0.11984 -0.10225 -0.09398 -0.07426 -0.05902 -0.04430 -0.03703 -0.02336 -0.02102 -0.01507 -0.00419 0.00830 0.00965 0.01167 0.02279 0.02750 0.03505 0.04000 0.04243 0.04910 0.05825 0.06811 0.07136 0.07540 0.07671 0.07807 0.08695 0.09062 0.10116 0.10951 0.11799 0.12635 0.13085 0.13567 0.13871 0.14926 0.15137 0.15389 0.16461 0.17354 0.17562 0.18561 0.19462 0.20791 0.21713 0.22229 0.23252 0.24179 0.24770 0.25322 0.27303 0.28810 0.29345 0.30381 0.31503 0.32469 0.33711 0.34474 0.34998 0.35502 0.35730 0.36109 0.37603 0.38131 0.38355 0.39623 0.40086 0.40323 0.43931 0.44624 0.45806 0.47077 0.47648 0.48618 0.49086 0.50102 0.50514 0.50908 0.52541 0.53742 0.55516 0.55656 0.56484 0.59472 0.60264 0.60722 0.61459 0.62553 0.62703 0.65620 0.67643 0.68383 0.69075 0.70251 0.70661 0.71360 0.74340 0.75117 0.76888 0.77114 0.78111 0.79956 0.81236 0.82523 0.83172 0.84393 0.85294 0.85484 0.86452 0.86688 0.88702 0.89685 0.90267 0.91237 0.92502 0.93594 0.93833 0.95328 0.96468 0.97064 0.98122 0.99905 1.00173 1.00798 1.01048 1.01638 1.02701 1.03484 1.04510 1.04945 1.05313 1.06506 1.07460 1.08185 1.09259 1.10000 1.11521 1.12680 1.13053 1.14549 1.15408 1.16283 1.17046 1.18847 1.19288 1.21962 1.22621 1.23034 1.23888 1.26417 1.26911 1.27199 1.27691 1.28616 1.29886 1.32238 1.32769 1.33173 1.34649 1.35546 1.36219 1.37392 1.38274 1.39333 1.39812 1.40465 1.41138 1.42506 1.43158 1.45600 1.46821 1.47887 1.48666 1.51885 1.52438 1.53618 1.54343 1.56095 1.58668 1.60241 1.62217 1.63288 1.65602 1.66934 1.69893 1.70793 1.73965 1.79123 1.80986 1.83070 1.84344 1.90440 1.93466 1.96990 2.02586 2.06749 2.09419 2.11662 2.12847 2.15571 2.17743 2.23692 2.33612 2.36453 2.42378 2.45127 2.51757 2.52943 2.54886 2.56495 2.57148 2.59699 2.61890 2.62331 2.64625 2.65980 2.68565 2.73055 2.73976 2.77351 2.79872 2.82643 2.89555 2.90138 2.91376 2.98008 3.02192 3.02801 3.05666 3.07604 3.08931 3.10664 3.12826 3.13614 3.14323 3.15947 3.17116 3.17947 3.19525 3.20314 3.22382 3.24103 3.24282 3.25004 3.27595 3.28500 3.29351 3.29804 3.32150 3.35916 3.37334 3.39194 3.39796 3.43548 3.48375 3.54667 3.56211 3.61742 3.62913 3.66068 3.66826 3.77861 3.78929 3.81055 3.82941 3.83187 3.85506 3.86646 3.88309 3.92952 3.94388 3.95867 3.97704 4.03211 4.06533 4.08556 4.11905 4.14679 4.17278 4.17752 4.19594 4.22986 4.38947 4.41677 4.44848 4.45342 4.48645 4.50749 4.52129 4.53547 4.54852 4.55702 4.59420 4.59959 4.61283 4.62073 4.62874 4.63853 4.65193 4.67683 4.69280 4.72645 4.77021 4.78466 4.79273 4.80981 4.81607 4.81901 4.82793 4.84433 4.86828 4.87449 4.89997 4.94731 4.96081 4.98174 4.98844 4.99208 5.02521 5.03691 5.06008 5.06499 5.07574 5.07734 5.09336 5.09935 5.10250 5.11042 5.12812 5.14198 5.15781 5.17231 5.21255 5.24619 5.25789 5.28889 5.29994 5.30871 5.31477 5.32834 5.33383 5.39000 5.39323 5.41096 5.43475 5.43699 5.44291 5.46065 5.47781 5.51443 5.54622 5.56339 5.59770 5.61228 5.64625 5.65113 5.65281 5.67017 5.69999 5.73992 5.79091 6.02302 6.24702 6.28511 6.33419 6.37811 6.41367 6.44293 6.51973 6.52135 6.52599 6.52992 6.53599 6.54587 6.56649 6.58886 6.60904 6.62320 6.65541 6.70441 6.74823 6.77953 6.78471 6.81177 6.84071 6.85212 6.86520 6.86965 6.87254 6.88200 6.90448 6.91838 6.95714 6.96674 7.03674 7.05408 7.11031 7.20821 7.23957 7.29281 7.33174 7.34935 7.57157 7.87588 7.91048 14.16660 14.17787 14.19115 14.20671 14.21125 14.23615 14.24080 14.24891 14.27629 14.27988 14.30076 14.30509 14.31426 14.32085 14.33040 14.35975 14.38185 14.44908 14.52596 14.53144 14.53372 14.54229 14.62538 14.67218 14.76441 14.79864 14.88655 14.89995 14.92664 14.95586 15.87350 19.21205 19.21740 19.22447 19.22488 19.25281 19.26286 19.27049 19.28498 19.32736 19.36710 19.42122 19.44509 19.47503 19.48618 19.51696 49.80056 49.83230 49.85240 49.87485 49.89632 49.99203 66.85493 66.93587 66.96684 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 1.194108 -0.461575 -0.490398 -0.327826 -0.814166 0.398244 0.644922 0.252616 0.249530 0.368717 -0.687694 0.266348 -0.685257 0.571204 0.492305 0.582999 -0.497876 0.259976 -0.501596 0.253618 -0.601437 0.267812 0.265427 1.00000 -0.4767 -1.1575 -0.8558 1.5164 51.8820 -38.4568 -51.9925 8.4783 1.8536 2.4040 64.7377 -25.6010 -39.1367 8.4783 1.8536 2.4040 166.1915 6.4550 6.8004 -75.3594 -63.1815 -63.2760 8.0963 -4.7146 -24.2235 -12.5824 287.9576 -336.1931 -194.1094 404.4101 -137.9791 13.9174 5.8693 27.6458 19.1243 -232.1648 -524.3246 -97.6319 5.6066 46.4759 42.9129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF102 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9429321 RMSD=7.804e-09 Dipole=0.0785359,0.5009075,0.3144064 Quadrupole=27.9310429,0.7907875,-28.7218304,-30.9269153,-5.3105117,4.478015 PG=C01[X(B1F3H13O6)] 0 0.0324107385 -0.3360194953 -0.1956626605 0 -0.8974527378 -1.2551308358 0.2889041048 0 -0.6266770891 0.5550570561 -1.0982570976 0 0.6766140855 0.3424545636 0.8071652181 0 1.086801459 -1.0710890532 -1.0032506183 0 -2.0524170463 1.2650190434 -0.7103186576 0 2.1175988437 -0.8980381333 -0.6858296333 0 5.0257182317 -3.3724649273 0.7098162886 0 -2.4897943518 4.0691754715 1.6049931797 0 -2.5515709052 -1.0236789803 1.1102443662 0 3.354404409 -0.6274738204 -0.2533545602 0 3.3606692724 -0.0254455231 0.5002391708 0 -2.9320633236 1.4822747973 -0.3095705316 0 -2.9198950941 2.3846638974 0.1463849115 0 3.9911815118 -1.3643640685 -0.078204137 0 -3.1895544627 0.7024886074 0.3357222051 0 -2.951412463 3.7902870795 0.806515934 0 -3.4884369628 4.5301589745 0.5013123071 0 5.1037554382 -2.5897696965 0.1541235694 0 5.9762751511 -2.6182675733 -0.253257363 0 -3.3246133046 -0.4429290206 1.2217159046 0 -4.1169875356 -0.9890804503 1.2718400819 0 0.97241668 -1.0275074395 -1.9604628162