Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF28 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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5442,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6485;2.1544,-2.4823,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141309/Gau-14473.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141309/" 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/ CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4276 1.3881 1.3733 1.4885 1.5783 1.1927 0.9629 0.9954 1.1911 0.961 0.961 0.9622 0.9641 1.0148 1.0174 1.045 1.5188 1.5341 1.4443 0.9615 0.9623 0.9698 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 2 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 22 108.4923 110.2904 107.9465 111.6925 110.0552 108.2958 121.3694 123.2563 116.055 115.0965 112.5936 111.5838 108.2843 111.1433 106.5957 113.5088 122.9957 107.2947 119.7199 119.969 107.204 111.9617 117.1367 106.9927 107.4724 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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.6899 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 178.9532 179.2063 176.2975 171.6446 179.2748 180.1549 175.7798 183.5486 177.7859 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -58.1442 64.4841 -177.3805 -109.1335 43.1448 132.6269 -75.0948 10.2735 162.5519 151.1607 30.4542 -121.0948 0.6664 86.3946 -151.8442 122.2632 -4.832 -115.0308 117.874 -102.8494 115.0037 17.9642 -124.1827 -116.8966 1.8796 122.5608 -118.663 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 464 308 654.3937123217 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= 2.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 53 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00038 0.00066 0.00109 0.00162 0.00219 0.00286 0.00355 0.00811 0.01224 0.01566 0.01715 0.01982 0.02219 0.02418 0.02674 0.02854 0.03116 0.03463 0.03609 0.04021 0.05018 0.05131 0.05826 0.06158 0.07138 0.07165 0.09617 0.10504 0.10703 0.11630 0.11791 0.12082 0.12516 0.13446 0.14095 0.14205 0.15674 0.15847 0.16104 0.16275 0.17459 0.21790 0.24874 0.25956 0.31913 0.38351 0.40228 0.43623 0.44356 0.46200 0.48246 0.49136 0.53362 0.54669 0.54830 0.55037 0.55177 0.55199 0.55608 0.58375 0.70505 1.79595 -9.36661589e-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 2.71030 2.65029 2.62871 2.79561 3.06369 2.32721 1.81970 1.87657 2.20491 1.81976 1.82097 1.82093 1.82514 1.92233 1.90826 1.97324 2.94754 2.90743 2.74778 1.82157 1.82943 1.84043 1.88328 1.92614 1.89620 1.93825 1.93448 1.88534 2.13812 2.13225 2.01958 2.04990 1.98302 1.91247 1.91127 1.95660 1.88105 1.97589 2.22296 1.88005 2.16835 2.23151 1.89685 1.90694 2.16475 1.89840 1.88985 2.89501 3.08590 3.18072 2.95368 2.98566 3.16079 3.13173 3.10172 3.18981 3.08645 -0.72106 1.39961 -2.81954 -2.05876 0.64893 2.15801 -1.41749 0.03091 2.73860 2.43928 0.30777 -1.95304 0.18193 1.64431 -2.50391 2.24859 -0.07052 -1.90104 2.06304 -1.38601 1.94631 0.76997 -2.18089 -2.24851 -0.01943 1.90647 -2.14764 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00002 -0.00002 -0.00003 0.00007 -0.00002 -0.00011 -0.00000 0.00001 0.00007 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00018 0.00009 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00011 -0.00003 0.00005 -0.00010 0.00003 0.00006 0.00003 -0.00006 0.00002 0.00003 0.00008 0.00002 -0.00019 -0.00000 -0.00003 -0.00017 -0.00012 -0.00000 0.00004 0.00006 0.00004 -0.00004 -0.00006 0.00002 0.00001 -0.00005 -0.00005 -0.00006 0.00001 -0.00003 0.00003 -0.00000 -0.00009 -0.00033 -0.00006 -0.00031 -0.00008 -0.00032 0.00021 0.00015 -0.00037 -0.00024 -0.00015 -0.00002 0.00005 0.00037 0.00015 0.00048 -0.00055 0.00005 -0.00054 0.00006 -0.00009 -0.00015 -0.00006 -0.00012 -0.00002 -0.00002 -0.00003 0.00006 0.00001 -0.00015 0.00000 -0.00001 0.00018 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00009 -0.00008 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00007 -0.00005 0.00001 -0.00003 0.00005 -0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 -0.00002 -0.00005 -0.00010 -0.00001 -0.00007 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00024 0.00007 0.00024 0.00007 0.00024 0.00007 0.00002 -0.00006 -0.00010 -0.00005 0.00005 0.00010 -0.00024 0.00001 -0.00017 0.00007 -0.00024 0.00023 -0.00019 0.00028 0.00001 0.00008 -0.00006 0.00002 -0.00000 -0.00003 -0.00006 0.00013 -0.00001 -0.00025 -0.00000 0.00001 0.00026 0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00002 0.00018 0.00018 -0.00008 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00004 0.00005 -0.00004 -0.00003 -0.00017 -0.00008 0.00006 -0.00013 0.00009 0.00006 0.00004 -0.00005 0.00004 0.00009 0.00009 0.00000 -0.00024 -0.00010 -0.00004 -0.00024 -0.00008 0.00001 0.00007 0.00007 0.00007 -0.00008 -0.00007 0.00005 -0.00000 -0.00002 -0.00002 -0.00004 0.00003 -0.00006 0.00003 -0.00001 0.00015 -0.00026 0.00017 -0.00024 0.00016 -0.00026 0.00023 0.00009 -0.00047 -0.00029 -0.00010 0.00009 -0.00019 0.00038 -0.00002 0.00055 -0.00079 0.00028 -0.00073 0.00034 -0.00008 -0.00007 -0.00012 -0.00010 2.71030 2.65025 2.62866 2.79574 3.06368 2.32696 1.81970 1.87658 2.20516 1.81976 1.82097 1.82093 1.82513 1.92229 1.90823 1.97326 2.94772 2.90762 2.74769 1.82157 1.82944 1.84043 1.88330 1.92618 1.89617 1.93830 1.93444 1.88531 2.13795 2.13216 2.01964 2.04977 1.98310 1.91253 1.91132 1.95655 1.88109 1.97598 2.22306 1.88006 2.16811 2.23141 1.89681 1.90670 2.16466 1.89840 1.88992 2.89507 3.08596 3.18065 2.95360 2.98571 3.16079 3.13170 3.10170 3.18977 3.08648 -0.72112 1.39964 -2.81954 -2.05861 0.64867 2.15818 -1.41773 0.03107 2.73834 2.43951 0.30786 -1.95351 0.18164 1.64421 -2.50382 2.24840 -0.07013 -1.90106 2.06359 -1.38680 1.94659 0.76924 -2.18056 -2.24860 -0.01950 1.90635 -2.14774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000600 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.346170e-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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4342 1.4025 1.3911 1.4794 1.6212 1.2315 0.9629 0.993 1.1668 0.963 0.9636 0.9636 0.9658 1.0173 1.0098 1.0442 1.5598 1.5385 1.4541 0.9639 0.9681 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 22 107.9041 110.3598 108.6444 111.0538 110.8376 108.0222 122.5054 122.1687 115.7136 117.4508 113.6185 109.5767 109.5078 112.1048 107.776 113.2101 127.3664 107.7191 124.2372 127.8559 108.6816 109.2597 124.0308 108.7701 108.2804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.8717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8089 182.2421 169.2331 171.0657 181.0997 179.4347 177.7155 182.7626 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 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 -41.3136 80.1915 -161.5476 -117.9583 37.1809 123.6447 -81.216 1.7709 156.9101 139.7605 17.6337 -111.901 10.4236 94.2119 -143.4634 128.8347 -4.0405 -108.9216 118.2033 -79.4128 111.5155 44.1158 -124.956 -128.8303 -1.1135 109.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194305106 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:.4978,-.0477,.6358;-.0794,1.0431,-.082;-.2737,-.2896,1.7641;.581,-1.1569,-.1696;1.8771,.3445,1.035;-1.5684,.9879,-.6026;2.8581,-.1276,.548;3.3748,-2.3209,-2.5711;-4.2658,3.4671,-.2947;-3.3829,-1.4483,1.1563;3.8253,-.6144,.052;4.3956,-1.0461,.6984;-2.5443,.8297,-.7188;-3.0518,1.708,-.7964;3.578,-1.2948,-.6591;-2.8495,.2419,.0895;-3.7555,3.0401,-.9882;-4.1908,3.2334,-1.8235;3.1099,-2.3697,-1.6486;2.1544,-2.4822,-1.6323;-3.0676,-.5476,1.2791;-2.2214,-.6051,1.7495;1.9804,1.2391,1.3761; 0.000000 1.427605 0.000000 1.388080 2.285143 0.000000 1.373270 2.298616 2.285127 0.000000 1.488517 2.358664 2.357868 2.320550 0.000000 2.622026 1.578327 2.984912 3.067196 3.868676 0.000000 2.363298 3.224303 3.363485 2.599870 1.192651 4.707630 0.000000 4.871198 5.426143 6.019216 3.863544 4.727722 6.265593 3.847913 0.000000 5.992573 4.842207 5.855651 6.699905 7.018039 3.676578 8.023794 9.851942 0.000000 4.158351 4.318938 3.373240 4.189927 5.558396 3.510212 6.408084 7.766629 5.200649 0.000000 3.425606 4.244068 4.454081 3.296815 2.383605 5.664633 1.191055 3.161625 9.068898 7.339840 0.000000 4.024215 4.999981 4.848776 3.913677 2.896641 6.434246 1.797348 3.654695 9.817118 7.802333 0.964109 0.000000 3.443589 2.554694 3.545810 3.743712 4.781094 0.995426 5.630822 6.956424 3.178000 3.067317 6.576554 7.327280 0.000000 4.210998 3.128475 4.273655 4.668778 5.431948 1.660256 6.332681 7.789830 2.195486 3.726243 7.308051 8.079807 1.017355 0.000000 3.566432 4.378897 4.660168 3.039760 2.906912 5.630147 1.826906 2.179471 9.183267 7.195293 1.014765 1.604097 6.480602 7.279315 0.000000 3.403924 2.888766 3.117978 3.713834 4.821332 1.636158 5.737913 7.237986 3.543384 2.068660 6.729691 7.383931 1.044965 1.724842 6.650895 0.000000 5.501140 4.280596 5.548499 6.090239 6.563967 3.023895 7.492289 9.060200 0.961050 4.988404 8.479815 9.272759 2.534955 1.518803 8.525248 3.132490 0.000000 6.228621 4.973291 6.373849 6.691781 7.303064 3.661905 8.161273 9.415195 1.548389 5.608070 9.087392 9.919710 3.115978 2.163141 9.067140 3.795719 0.961497 0.000000 4.175322 4.926749 5.236573 3.170739 4.011022 5.852704 3.148860 0.961030 9.502758 7.132527 2.546519 2.985451 6.562797 7.437745 1.534129 6.734732 8.765672 9.204630 0.000000 3.716937 4.452087 4.715773 2.524188 3.896396 5.192431 3.285313 1.548110 8.854536 6.285440 3.019572 3.538023 5.820709 6.735041 2.093747 5.951882 8.114118 8.542017 0.962292 0.000000 3.657211 3.648536 2.847353 3.972668 5.030379 2.854164 5.985307 7.711792 4.475573 0.962155 7.001591 7.502328 2.482354 3.065202 6.962577 1.444284 4.299522 5.018321 7.074782 6.283926 0.000000 2.990830 3.264840 1.973176 3.441087 4.267322 2.914924 5.241459 7.275193 4.994151 1.552949 6.280528 6.714521 2.873167 3.538560 6.317401 1.966611 4.810049 5.601681 6.563826 5.840186 0.969800 0.000000 2.098115 2.531269 2.751059 3.176177 0.962940 4.070904 1.823153 5.495299 6.838885 6.002887 2.931294 3.393375 5.002851 5.501112 3.621413 5.096867 6.460252 7.231744 4.842287 4.788435 5.355679 4.603882 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:.5046,.393,-.4521;-.4489,-.6518,-.6451;-.1284,1.6107,-.6602;1.0506,.3131,.8054;1.5955,.2081,-1.4479;-1.7741,-.7228,.2092;2.6949,-.1492,-1.1547;4.1323,-1.6287,2.0936;-5.2529,-1.2146,-.8742;-2.4827,2.4131,1.6184;3.788,-.503,-.8407;4.4691,.1316,-1.0915;-2.5984,-.5203,.7293;-3.4171,-.9443,.2993;3.8555,-.6641,.1589;-2.6574,.5205,.8017;-4.5969,-1.6621,-.3329;-5.0531,-2.3522,.1571;3.8884,-.7926,1.6873;3.061,-.5111,2.09;-2.5638,1.9615,.7727;-1.7788,2.1918,.252;1.3181,-.016,-2.3424; 1.3634960 0.3586971 0.3472403 -24.78631 -24.76985 -24.76978 -19.32968 -19.30639 -19.30625 -19.29764 -19.28994 -19.28874 -6.99314 -1.33845 -1.29553 -1.28754 -1.23647 -1.21340 -1.19629 -1.18581 -1.18092 -1.16934 -0.75160 -0.74100 -0.73031 -0.72193 -0.71810 -0.71671 -0.70532 -0.69861 -0.66734 -0.64189 -0.63236 -0.59880 -0.59039 -0.56592 -0.55913 -0.55384 -0.54368 -0.53531 -0.52742 -0.52468 -0.51705 -0.50221 -0.49948 -0.49865 -0.49267 -0.48255 -0.48050 -0.13332 -0.12416 -0.10463 -0.10015 -0.07740 -0.05658 -0.04646 -0.03804 -0.03206 -0.02157 -0.00678 -0.00200 0.00473 0.00997 0.01429 0.02568 0.03095 0.03415 0.04745 0.04863 0.05441 0.06077 0.06754 0.07261 0.07465 0.07928 0.08136 0.09553 0.10587 0.10881 0.11766 0.12705 0.13303 0.13670 0.14886 0.15083 0.15501 0.16452 0.16605 0.17073 0.17726 0.18599 0.19997 0.20739 0.22035 0.22584 0.23418 0.24401 0.24542 0.27833 0.29094 0.29693 0.31308 0.33096 0.34174 0.35173 0.36010 0.36335 0.37093 0.37269 0.37778 0.39028 0.39705 0.40516 0.41475 0.42621 0.45039 0.46223 0.48328 0.50018 0.50698 0.51182 0.52885 0.63617 0.74263 0.75894 0.76616 0.77982 0.78653 0.79936 0.82189 0.83290 0.84325 0.84685 0.86193 0.87580 0.88540 0.88847 0.89781 0.90506 0.93516 0.93981 0.97306 1.04608 1.05424 1.07531 1.09809 1.10811 1.12288 1.12808 1.14102 1.15449 1.16976 1.19240 1.20329 1.21508 1.23396 1.24304 1.25006 1.25370 1.26598 1.27945 1.28998 1.29457 1.30523 1.32175 1.32991 1.33515 1.34703 1.36530 1.36970 1.42697 1.43569 1.45237 1.45767 1.46476 1.51117 1.52655 1.54144 1.56816 1.59641 1.62516 1.64976 1.70298 1.73418 1.77941 1.80933 1.82121 1.84235 1.84341 1.86518 1.87729 1.89019 1.92596 1.93446 1.94453 1.96207 1.97473 2.02686 2.08008 2.09841 2.10042 2.13635 2.17479 2.19534 2.23148 2.25326 2.32276 2.32871 2.39270 2.40031 2.42041 2.45560 2.49980 2.51785 2.54698 2.58433 2.62729 2.63906 2.72084 2.95597 2.96434 2.97842 3.00021 3.00634 3.01045 3.04134 3.05998 3.08367 3.12237 3.13055 3.13181 3.14832 3.15731 3.19046 3.21067 3.35425 3.43999 3.47960 3.52020 3.55089 3.56084 3.64254 3.65031 3.65986 3.67368 3.68244 3.68558 3.70065 3.70273 3.70840 3.71345 3.73763 3.74157 3.74912 3.77469 3.79536 3.86325 3.90376 3.97259 4.12533 4.14293 4.26673 4.52011 4.53927 4.77776 4.80391 4.80919 4.85549 4.87618 4.90626 5.12241 5.14637 5.21844 5.22191 5.36887 5.45974 5.46862 5.47892 5.56395 5.59742 5.69233 5.84695 6.15425 6.19059 6.23744 6.27768 6.30714 6.34564 6.42915 6.46624 6.50805 14.43013 49.68620 49.70685 49.71976 49.74630 49.75421 49.77903 66.70262 66.70782 66.71074 1-A. -2.8276 -2.4302 1.0696 3.8788 27.9635 -46.7457 -42.4040 4.6605 -1.4859 -0.8690 48.3589 -26.3503 -22.0086 4.6605 -1.4859 -0.8690 -130.9496 -5.9219 2.3513 -32.9976 -98.0896 -2.3420 21.8265 -1.2402 30.6747 -33.3740 -648.6120 -374.9407 -275.4236 394.9022 73.9064 22.5481 8.4521 16.8041 -3.8465 -277.8114 -362.4402 -104.0159 -84.1675 -3.7312 -64.5170 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:.5666,-.044,.4009;-.0319,.974,-.413;-.2947,-.2963,1.4786;.7822,-1.197,-.3469;1.8789,.4435,.879;-1.6174,.999,-.751;2.9342,-.119,.5848;3.34,-2.538,-2.3685;-4.1469,3.6296,-.0641;-3.4425,-1.4699,1.2056;3.9019,-.6827,.2573;4.353,-1.1314,.9839;-2.5993,.8531,-.774;-3.1131,1.7223,-.7563;3.6742,-1.3572,-.4694;-2.8451,.2137,.0142;-3.936,3.0465,-.8017;-4.4453,3.3427,-1.5647;3.0502,-2.3445,-1.4708;2.0886,-2.2324,-1.4728;-2.9645,-.6334,1.1899;-2.0733,-.7748,1.5563;1.9216,1.3798,1.0999; 0.000000 1.434230 0.000000 1.402471 2.293618 0.000000 1.391055 2.319545 2.302970 0.000000 1.479372 2.366893 2.373088 2.323132 0.000000 2.680385 1.621234 2.897990 3.277727 3.897396 0.000000 2.375947 3.314871 3.355057 2.580946 1.231509 4.873519 0.000000 4.645538 5.246682 5.747756 3.525236 4.644358 6.300909 3.838982 0.000000 5.994058 4.909871 5.712398 6.904488 6.881232 3.713569 8.038368 9.970082 0.000000 4.330507 4.497127 3.370528 4.509173 5.664393 3.640745 6.547719 7.740582 5.302230 0.000000 3.398969 4.320781 4.387804 3.219064 2.397338 5.857234 1.166786 3.263860 9.136870 7.447108 0.000000 3.982389 5.060824 4.748035 3.811350 2.934678 6.572220 1.788066 3.774065 9.798668 7.806018 0.965821 0.000000 3.494044 2.595467 3.421467 3.977457 4.791157 0.993039 5.780280 7.022656 3.256951 3.166384 6.759347 7.440701 0.000000 4.242576 3.189289 4.124676 4.885012 5.406527 1.661484 6.462164 7.898822 2.277245 3.761351 7.484810 8.180194 1.009807 0.000000 3.484042 4.378645 4.546643 2.898976 2.878040 5.799210 1.786502 2.261166 9.284433 7.311943 1.017254 1.619810 6.658450 7.458724 0.000000 3.443240 2.945242 2.984856 3.908721 4.808087 1.646088 5.816988 7.176677 3.656350 2.147335 6.810699 7.386715 1.044193 1.714981 6.723292 0.000000 5.592088 4.437163 5.443642 6.362073 6.588969 3.093741 7.690477 9.304929 0.963616 4.967026 8.744253 9.452615 2.568766 1.559772 8.798737 3.143317 0.000000 6.360230 5.139544 6.303246 7.029831 7.373807 3.761953 8.429772 9.789743 1.556639 5.642829 9.444543 10.194281 3.198569 2.248083 9.445316 3.852752 0.963934 0.000000 3.868270 4.650873 4.907401 2.779127 3.829646 5.786425 3.031749 0.962973 9.458666 7.076887 2.544303 3.032286 6.528964 7.418581 1.538548 6.595778 8.849731 9.409311 0.000000 3.258218 3.987554 4.259036 2.011521 3.568627 4.969585 3.068362 1.568993 8.673445 6.192539 2.946687 3.517847 5.655572 6.573476 2.070491 5.704047 8.038245 8.589644 0.968094 0.000000 3.665840 3.708467 2.706413 4.088662 4.971434 2.871718 5.951935 7.485728 4.598246 0.963593 6.929642 7.337347 2.489949 3.059280 6.881024 1.454061 4.295628 5.058657 6.795832 5.931290 0.000000 2.972838 3.332156 1.843439 3.457476 4.190810 2.945839 5.142839 6.914918 5.130731 1.575104 6.115462 6.461594 2.890839 3.558792 6.121692 1.987759 4.861350 5.685146 6.154412 5.349836 0.973912 0.000000 2.086132 2.503996 2.804372 3.167236 0.962942 4.011892 1.880748 5.421314 6.575954 6.074971 2.980841 3.497310 4.922178 5.376960 3.608994 5.025968 6.380136 7.175696 4.663960 4.437841 5.285335 4.561728 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:.5596,.0149,-.4349;-.3958,-.9606,.0038;-.1322,1.007,-1.1448;1.2324,.5576,.655;1.5553,-.6542,-1.3006;-1.8509,-.5525,.5907;2.7505,-.7041,-1.0078;4.1302,-.1542,2.5322;-5.2386,-1.4954,-.603;-2.5253,2.9977,.1476;3.8664,-.7358,-.6686;4.4557,-.213,-1.2273;-2.6878,-.0854,.8506;-3.5116,-.6056,.585;3.9391,-.4161,.2944;-2.6575,.8746,.4409;-4.8026,-1.4152,.2526;-5.3826,-1.8073,.9152;3.7798,.1848,1.7018;2.8561,.4415,1.8367;-2.43,2.129,-.2584;-1.5614,2.0815,-.6964;1.2107,-1.3431,-1.8784; 1.5107982 0.3540539 0.3446465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 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= 2.40D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.11246835e+00 -9.56114839e-01 4.20817460e-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 0.005046853 0.001117031 0.002869847 -0.001298839 0.004870416 -0.003120778 -0.007192875 -0.000188520 0.005086609 0.003195443 -0.006657219 -0.005946130 0.001450079 0.001298583 0.000919312 -0.000547623 0.000356775 -0.000535351 -0.002340100 0.000463524 0.000435883 0.001145971 -0.000901961 -0.003309819 -0.001457404 0.002175229 0.002562889 -0.001838859 -0.002595224 0.000760145 0.001969168 -0.001239217 -0.001124446 0.001686752 -0.000427829 0.000930913 -0.000218724 0.000493491 -0.000443232 0.001227525 -0.001731773 0.000261355 0.000593555 0.000744151 0.001116707 0.000008493 0.000925809 -0.001111988 0.000745093 -0.001218352 -0.000062301 -0.001263079 0.001315011 -0.002923296 0.001058130 0.000921359 0.001147754 -0.004501899 -0.000606889 0.000624434 -0.000485644 0.000780478 -0.000781409 0.004211109 -0.000343702 0.002386465 -0.001193126 0.000448829 0.000256436 0.007192875 0.002318365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901732858070 -783.901733827457 -0.000000969386 -783.901733828931 -0.000000001474 -783.901733839987 -0.000000011056 -783.901733840469 -0.000000000482 -783.901733840473 -0.000000000005 -783.901733840 6 7.815413775582e+02 -3.160547744933e+03 9.384030990550e+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) PT13572.900S Wed Jun 28 11:24:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.010944 -0.400116 -0.403694 -0.410461 -0.808098 0.354328 0.607621 0.314058 0.318999 0.313420 -0.625666 0.313044 -0.611143 0.541494 0.479465 0.489027 -0.606897 0.322189 -0.586320 0.323125 -0.576866 0.338461 0.303087 1.00000 -24.78769 -24.77582 -24.77468 -19.33641 -19.31480 -19.30182 -19.29203 -19.29061 -19.27956 -7.00035 -1.33828 -1.29677 -1.29053 -1.24040 -1.21810 -1.18952 -1.17935 -1.17571 -1.16509 -0.75485 -0.74332 -0.73619 -0.72669 -0.72410 -0.71202 -0.70340 -0.69362 -0.66701 -0.64258 -0.63498 -0.59586 -0.58793 -0.56310 -0.55838 -0.55597 -0.54539 -0.53647 -0.52999 -0.52649 -0.52061 -0.50718 -0.50423 -0.49394 -0.48844 -0.48161 -0.47410 -0.13254 -0.12283 -0.10207 -0.09630 -0.08081 -0.05626 -0.04357 -0.03996 -0.02985 -0.01881 -0.00360 -0.00008 0.00326 0.01312 0.01742 0.02196 0.03205 0.03510 0.04454 0.05050 0.05697 0.05985 0.07003 0.07200 0.07772 0.07971 0.08274 0.09567 0.10443 0.10761 0.11255 0.12644 0.13102 0.13793 0.14052 0.14601 0.15021 0.16043 0.16702 0.17046 0.17522 0.18604 0.19337 0.20682 0.22089 0.22398 0.22998 0.23745 0.25129 0.27580 0.28589 0.31054 0.32688 0.33986 0.34129 0.35071 0.36493 0.36650 0.37326 0.37455 0.38315 0.39011 0.40072 0.41260 0.41434 0.42501 0.44965 0.47396 0.47814 0.49778 0.50524 0.52304 0.52850 0.64344 0.74821 0.76259 0.76600 0.78630 0.79182 0.81120 0.82614 0.83480 0.83739 0.85429 0.86676 0.87775 0.88938 0.89130 0.90975 0.91729 0.92877 0.93478 0.97177 1.04529 1.06217 1.07759 1.09503 1.09926 1.13309 1.15061 1.16190 1.17269 1.17793 1.19511 1.20616 1.22088 1.22984 1.24171 1.25165 1.25707 1.27691 1.27912 1.28562 1.29662 1.31116 1.31734 1.32328 1.32725 1.34151 1.35972 1.36881 1.38798 1.41487 1.44028 1.45514 1.47219 1.50650 1.51448 1.52976 1.60629 1.61677 1.63116 1.65496 1.72600 1.73910 1.78458 1.80287 1.82406 1.84313 1.86400 1.86815 1.88519 1.89500 1.90919 1.92826 1.93869 1.95707 2.04431 2.07039 2.08206 2.09603 2.11201 2.13045 2.17323 2.19163 2.24527 2.26205 2.30273 2.32159 2.37464 2.40043 2.42999 2.49235 2.51053 2.52052 2.55393 2.57605 2.60364 2.62832 2.70350 2.90403 2.95603 2.96590 2.97285 2.99833 3.00008 3.02994 3.04737 3.08407 3.11224 3.13669 3.14708 3.15022 3.15606 3.19275 3.20700 3.35044 3.48121 3.49741 3.52727 3.56391 3.57004 3.63737 3.64682 3.65510 3.67444 3.67886 3.68139 3.69483 3.69802 3.70419 3.70960 3.73246 3.73896 3.75367 3.76519 3.78328 3.85337 3.87230 3.95775 4.09605 4.12079 4.25386 4.51686 4.55294 4.77053 4.80561 4.81002 4.85041 4.86985 4.88427 5.11116 5.14245 5.20526 5.20936 5.36676 5.46280 5.47991 5.49205 5.55438 5.58434 5.67026 5.81134 6.15350 6.19623 6.23272 6.27635 6.29421 6.34766 6.45371 6.47062 6.53503 14.41090 49.68231 49.70875 49.72322 49.74514 49.75332 49.77740 66.69338 66.69851 66.71099 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 1.064925 -0.415543 -0.419776 -0.449531 -0.817357 0.364605 0.602729 0.325177 0.323104 0.322934 -0.601465 0.318929 -0.605240 0.555669 0.474501 0.491604 -0.634570 0.327857 -0.611855 0.334381 -0.600017 0.339863 0.309076 1.00000 -1.20142642e+00 -5.59024228e-01 2.36377092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0537 -1.4209 0.6008 3.4213 29.5232 -44.9183 -44.7067 5.5506 -1.4591 3.1754 49.5571 -24.8844 -24.6727 5.5506 -1.4591 3.1754 -134.2122 31.8255 17.1762 -56.7550 -81.1851 21.3477 37.1422 -16.1479 1.3565 -2.4621 -586.8683 -292.8939 -261.3598 465.7484 -43.8740 -42.7502 10.6291 79.4422 11.4596 -356.7396 -273.8180 -112.7580 -42.8509 -32.9154 7.0710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9017338 6.921E-9 9.054E-6 25.5823029,-5.3119382,-20.2703647,-22.0742777,2.768448,0.4542805 C01 [X(B1F3H13O6)] -0.9372586 0.8560168 -0.4478717 -0.000029384 -0.000030102 -0.000026956 0.000005748 0.000002743 0.000002596 0.000004898 0.000001836 0.000001583 0.000001728 0.000014259 0.000010431 0.000011700 0.000018006 0.000015133 0.000001762 0.000000844 -0.000001330 0.000002718 -0.000004530 -0.000007750 0.000000796 0.000003216 0.000000266 -0.000003391 0.000002528 -0.000002317 -0.000000856 0.000001501 -0.000001670 0.000004251 -0.000013100 0.000008637 -0.000000472 0.000004945 -0.000002242 -0.000011528 0.000006867 0.000015534 0.000010650 -0.000011519 -0.000016418 -0.000003621 0.000008489 -0.000002140 0.000000960 -0.000007105 -0.000001404 0.000002351 0.000011967 0.000013459 0.000001159 -0.000005088 -0.000002420 -0.000002813 -0.000008312 -0.000000080 0.000001499 0.000005995 0.000000968 -0.000002958 0.000001547 -0.000006930 0.000001807 -0.000001550 0.000002026 0.000002998 -0.000003438 0.000001025 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:.5666,-.044,.4009;-.0319,.974,-.413;-.2947,-.2963,1.4786;.7822,-1.197,-.3469;1.8789,.4435,.879;-1.6174,.999,-.751;2.9342,-.119,.5848;3.34,-2.538,-2.3685;-4.1469,3.6296,-.0641;-3.4425,-1.4699,1.2056;3.9019,-.6827,.2573;4.353,-1.1314,.9839;-2.5994,.8531,-.774;-3.1131,1.7223,-.7563;3.6742,-1.3572,-.4694;-2.8451,.2137,.0142;-3.936,3.0465,-.8017;-4.4453,3.3427,-1.5647;3.0502,-2.3445,-1.4708;2.0886,-2.2324,-1.4728;-2.9645,-.6334,1.1899;-2.0733,-.7748,1.5563;1.9216,1.3798,1.0999; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF28 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:.5666,-.044,.4009;-.0319,.974,-.413;-.2947,-.2963,1.4786;.7822,-1.197,-.3469;1.8789,.4435,.879;-1.6174,.999,-.751;2.9342,-.119,.5848;3.34,-2.538,-2.3685;-4.1469,3.6296,-.0641;-3.4425,-1.4699,1.2056;3.9019,-.6827,.2573;4.353,-1.1314,.9839;-2.5993,.8531,-.774;-3.1131,1.7223,-.7563;3.6742,-1.3572,-.4694;-2.8451,.2137,.0142;-3.936,3.0465,-.8017;-4.4453,3.3427,-1.5647;3.0502,-2.3445,-1.4708;2.0886,-2.2324,-1.4728;-2.9645,-.6334,1.1899;-2.0733,-.7748,1.5563;1.9216,1.3798,1.0999; Optimization basicity/ CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4342 1.4025 1.3911 1.4794 1.6212 1.2315 0.9629 0.993 1.1668 0.963 0.9636 0.9636 0.9658 1.0173 1.0098 1.0442 1.5598 1.5385 1.4541 0.9639 0.9681 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 22 107.9041 110.3598 108.6444 111.0538 110.8376 108.0222 122.5054 122.1687 115.7136 117.4508 113.6185 109.5767 109.5078 112.1048 107.776 113.2101 127.3664 107.7191 124.2372 127.8559 108.6816 109.2597 124.0308 108.7701 108.2804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.8717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8089 182.2421 169.2331 171.0657 181.0997 179.4347 177.7155 182.7626 176.8403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -41.3136 80.1915 -161.5476 -117.9583 37.1809 123.6447 -81.216 1.7709 156.9101 139.7605 17.6337 -111.901 10.4236 94.2119 -143.4634 128.8347 -4.0405 -108.9216 118.2033 -79.4128 111.5155 44.1158 -124.956 -128.8303 -1.1135 109.2327 -123.0505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00038 0.00058 0.00080 0.00125 0.00136 0.00190 0.00253 0.00446 0.00557 0.01072 0.01108 0.01198 0.01396 0.01668 0.01797 0.02130 0.02148 0.02330 0.02594 0.02700 0.03003 0.03236 0.03529 0.03708 0.03872 0.04095 0.04437 0.04573 0.05316 0.05583 0.06578 0.07659 0.07785 0.08318 0.08496 0.08865 0.09366 0.10108 0.10379 0.10428 0.14144 0.15589 0.18587 0.24623 0.26483 0.27645 0.28641 0.33789 0.38102 0.39632 0.39871 0.42886 0.48887 0.51559 0.52714 0.53358 0.53574 0.53629 0.53770 0.53839 0.67595 1.11286 Angle between quadratic step and forces= 75.24 degrees. 1 2 0.00071246 0.00000030 0.00000025 0.00000010 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 2.71030 2.65029 2.62871 2.79561 3.06369 2.32721 1.81970 1.87657 2.20491 1.81976 1.82097 1.82093 1.82514 1.92233 1.90826 1.97324 2.94754 2.90743 2.74778 1.82157 1.82943 1.84043 1.88328 1.92614 1.89620 1.93825 1.93448 1.88534 2.13812 2.13225 2.01958 2.04990 1.98302 1.91247 1.91127 1.95660 1.88105 1.97589 2.22296 1.88005 2.16835 2.23151 1.89685 1.90694 2.16475 1.89840 1.88985 2.89501 3.08590 3.18072 2.95368 2.98566 3.16079 3.13173 3.10172 3.18981 3.08645 -0.72106 1.39961 -2.81954 -2.05876 0.64893 2.15801 -1.41749 0.03091 2.73860 2.43928 0.30777 -1.95304 0.18193 1.64431 -2.50391 2.24859 -0.07052 -1.90104 2.06304 -1.38601 1.94631 0.76997 -2.18089 -2.24851 -0.01943 1.90647 -2.14764 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -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 0.00001 -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 -0.00001 -0.00002 -0.00006 0.00011 -0.00012 0.00016 -0.00001 0.00002 -0.00011 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00007 0.00003 0.00029 -0.00007 -0.00018 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00004 -0.00034 -0.00009 0.00002 -0.00001 0.00004 -0.00003 0.00010 -0.00003 0.00012 0.00020 0.00032 -0.00003 -0.00056 -0.00038 -0.00003 -0.00033 0.00002 0.00002 0.00003 0.00022 0.00001 -0.00014 0.00001 0.00004 -0.00002 0.00004 -0.00011 0.00004 0.00005 0.00014 0.00021 0.00017 0.00065 0.00044 0.00065 0.00044 0.00064 0.00043 0.00035 -0.00003 -0.00037 -0.00025 -0.00019 -0.00007 -0.00086 0.00016 -0.00077 0.00024 -0.00130 0.00066 -0.00104 0.00092 -0.00007 0.00001 -0.00025 -0.00017 -0.00001 -0.00002 -0.00006 0.00011 -0.00012 0.00016 -0.00001 0.00002 -0.00011 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00007 0.00003 0.00029 -0.00007 -0.00018 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00004 -0.00034 -0.00009 0.00002 -0.00001 0.00004 -0.00003 0.00010 -0.00003 0.00012 0.00020 0.00032 -0.00003 -0.00056 -0.00038 -0.00003 -0.00034 0.00002 0.00002 0.00003 0.00022 0.00001 -0.00014 0.00001 0.00004 -0.00002 0.00004 -0.00011 0.00004 0.00005 0.00014 0.00021 0.00017 0.00065 0.00044 0.00065 0.00044 0.00064 0.00043 0.00035 -0.00003 -0.00037 -0.00025 -0.00019 -0.00007 -0.00086 0.00016 -0.00077 0.00024 -0.00130 0.00066 -0.00104 0.00092 -0.00007 0.00001 -0.00025 -0.00017 2.71029 2.65026 2.62866 2.79572 3.06357 2.32738 1.81969 1.87659 2.20480 1.81976 1.82097 1.82093 1.82512 1.92236 1.90819 1.97327 2.94784 2.90736 2.74760 1.82158 1.82944 1.84042 1.88329 1.92615 1.89621 1.93830 1.93444 1.88531 2.13778 2.13215 2.01961 2.04989 1.98306 1.91244 1.91137 1.95656 1.88116 1.97609 2.22329 1.88002 2.16779 2.23113 1.89682 1.90661 2.16477 1.89842 1.88988 2.89522 3.08590 3.18059 2.95368 2.98570 3.16076 3.13177 3.10161 3.18985 3.08650 -0.72092 1.39982 -2.81936 -2.05811 0.64937 2.15866 -1.41705 0.03154 2.73902 2.43964 0.30773 -1.95341 0.18168 1.64412 -2.50398 2.24773 -0.07036 -1.90182 2.06328 -1.38732 1.94697 0.76893 -2.17997 -2.24858 -0.01943 1.90622 -2.14781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002541 0.000713 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.108372e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.7211726901 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) -0.0196382107 0.000000 1.434230 0.000000 1.402471 2.293618 0.000000 1.391055 2.319545 2.302970 0.000000 1.479372 2.366893 2.373088 2.323132 0.000000 2.680385 1.621234 2.897990 3.277727 3.897396 0.000000 2.375947 3.314871 3.355057 2.580946 1.231509 4.873519 0.000000 4.645538 5.246682 5.747756 3.525236 4.644358 6.300909 3.838982 0.000000 5.994058 4.909871 5.712398 6.904488 6.881232 3.713569 8.038368 9.970082 0.000000 4.330507 4.497127 3.370528 4.509173 5.664393 3.640745 6.547719 7.740582 5.302230 0.000000 3.398969 4.320781 4.387804 3.219064 2.397338 5.857234 1.166786 3.263860 9.136870 7.447108 0.000000 3.982389 5.060824 4.748035 3.811350 2.934678 6.572220 1.788066 3.774065 9.798668 7.806018 0.965821 0.000000 3.494044 2.595467 3.421467 3.977457 4.791157 0.993039 5.780280 7.022656 3.256951 3.166384 6.759347 7.440701 0.000000 4.242576 3.189289 4.124676 4.885012 5.406527 1.661484 6.462164 7.898822 2.277245 3.761351 7.484810 8.180194 1.009807 0.000000 3.484042 4.378645 4.546643 2.898976 2.878040 5.799210 1.786502 2.261166 9.284433 7.311943 1.017254 1.619810 6.658450 7.458724 0.000000 3.443240 2.945242 2.984856 3.908721 4.808087 1.646088 5.816988 7.176677 3.656350 2.147335 6.810699 7.386715 1.044193 1.714981 6.723292 0.000000 5.592088 4.437163 5.443642 6.362073 6.588969 3.093741 7.690477 9.304929 0.963616 4.967026 8.744253 9.452615 2.568766 1.559772 8.798737 3.143317 0.000000 6.360230 5.139544 6.303246 7.029831 7.373807 3.761953 8.429772 9.789743 1.556639 5.642829 9.444543 10.194281 3.198569 2.248083 9.445316 3.852752 0.963934 0.000000 3.868270 4.650873 4.907401 2.779127 3.829646 5.786425 3.031749 0.962973 9.458666 7.076887 2.544303 3.032286 6.528964 7.418581 1.538548 6.595778 8.849731 9.409311 0.000000 3.258218 3.987554 4.259036 2.011521 3.568627 4.969585 3.068362 1.568993 8.673445 6.192539 2.946687 3.517847 5.655572 6.573476 2.070491 5.704047 8.038245 8.589644 0.968094 0.000000 3.665840 3.708467 2.706413 4.088662 4.971434 2.871718 5.951935 7.485728 4.598246 0.963593 6.929642 7.337347 2.489949 3.059280 6.881024 1.454061 4.295628 5.058657 6.795832 5.931290 0.000000 2.972838 3.332156 1.843439 3.457476 4.190810 2.945839 5.142839 6.914918 5.130731 1.575104 6.115462 6.461594 2.890839 3.558792 6.121692 1.987759 4.861350 5.685146 6.154412 5.349836 0.973912 0.000000 2.086132 2.503996 2.804372 3.167236 0.962942 4.011892 1.880748 5.421314 6.575954 6.074971 2.980841 3.497310 4.922178 5.376960 3.608994 5.025968 6.380136 7.175696 4.663960 4.437841 5.285335 4.561728 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:.5596,.0149,-.4349;-.3958,-.9606,.0038;-.1322,1.007,-1.1448;1.2324,.5576,.655;1.5553,-.6542,-1.3006;-1.8509,-.5525,.5907;2.7505,-.7041,-1.0078;4.1302,-.1542,2.5322;-5.2386,-1.4954,-.603;-2.5253,2.9977,.1476;3.8664,-.7358,-.6686;4.4557,-.213,-1.2273;-2.6878,-.0854,.8506;-3.5116,-.6056,.585;3.9391,-.4161,.2944;-2.6575,.8746,.4409;-4.8026,-1.4152,.2526;-5.3826,-1.8073,.9152;3.7798,.1848,1.7018;2.8561,.4415,1.8367;-2.43,2.129,-.2584;-1.5614,2.0815,-.6964;1.2107,-1.3431,-1.8784; 1.5107982 0.3540539 0.3446465 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= 2.40D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901733840482 -783.901733840 1 7.815413787398e+02 -3.160547706832e+03 9.384030597726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 9.05D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.69D+00 1.34D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.41D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.42D-05 8.00D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 3.20D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-10 1.30D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.29D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.305 0.976 58.569 0.814 0.996 58.793 77.679 1.564 69.970 0.865 0.812 71.890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2771.800S Wed Jun 28 11:30:37 2023 -24.78769 -24.77582 -24.77468 -19.33641 -19.31480 -19.30182 -19.29203 -19.29061 -19.27956 -7.00035 -1.33828 -1.29677 -1.29053 -1.24040 -1.21810 -1.18952 -1.17935 -1.17571 -1.16509 -0.75485 -0.74332 -0.73619 -0.72669 -0.72410 -0.71202 -0.70340 -0.69362 -0.66701 -0.64258 -0.63498 -0.59586 -0.58793 -0.56310 -0.55838 -0.55597 -0.54539 -0.53647 -0.52999 -0.52649 -0.52061 -0.50718 -0.50423 -0.49394 -0.48844 -0.48161 -0.47410 -0.13254 -0.12283 -0.10207 -0.09630 -0.08081 -0.05626 -0.04357 -0.03996 -0.02985 -0.01881 -0.00360 -0.00008 0.00326 0.01312 0.01742 0.02196 0.03205 0.03510 0.04454 0.05050 0.05697 0.05985 0.07003 0.07200 0.07772 0.07971 0.08274 0.09567 0.10443 0.10761 0.11255 0.12644 0.13102 0.13793 0.14052 0.14601 0.15021 0.16043 0.16702 0.17046 0.17522 0.18604 0.19337 0.20682 0.22089 0.22398 0.22998 0.23745 0.25129 0.27580 0.28589 0.31054 0.32688 0.33986 0.34129 0.35071 0.36493 0.36650 0.37326 0.37455 0.38315 0.39011 0.40072 0.41260 0.41434 0.42501 0.44965 0.47396 0.47814 0.49778 0.50524 0.52304 0.52850 0.64344 0.74821 0.76259 0.76600 0.78630 0.79182 0.81120 0.82614 0.83480 0.83739 0.85429 0.86676 0.87775 0.88938 0.89130 0.90975 0.91729 0.92877 0.93478 0.97177 1.04529 1.06217 1.07759 1.09503 1.09926 1.13309 1.15061 1.16190 1.17269 1.17793 1.19511 1.20616 1.22088 1.22984 1.24171 1.25165 1.25707 1.27691 1.27912 1.28562 1.29662 1.31116 1.31734 1.32328 1.32725 1.34151 1.35972 1.36881 1.38798 1.41487 1.44028 1.45514 1.47219 1.50650 1.51448 1.52976 1.60629 1.61677 1.63116 1.65496 1.72600 1.73910 1.78458 1.80287 1.82406 1.84313 1.86400 1.86815 1.88519 1.89500 1.90919 1.92826 1.93869 1.95707 2.04431 2.07039 2.08206 2.09603 2.11201 2.13045 2.17323 2.19163 2.24527 2.26205 2.30273 2.32159 2.37464 2.40043 2.42999 2.49235 2.51053 2.52052 2.55393 2.57605 2.60364 2.62832 2.70350 2.90403 2.95603 2.96590 2.97285 2.99833 3.00008 3.02994 3.04737 3.08407 3.11224 3.13669 3.14708 3.15022 3.15606 3.19275 3.20700 3.35044 3.48121 3.49741 3.52727 3.56391 3.57004 3.63737 3.64682 3.65510 3.67444 3.67886 3.68139 3.69483 3.69802 3.70419 3.70960 3.73246 3.73896 3.75367 3.76519 3.78328 3.85337 3.87230 3.95775 4.09605 4.12079 4.25386 4.51686 4.55294 4.77053 4.80561 4.81002 4.85041 4.86985 4.88427 5.11116 5.14245 5.20526 5.20936 5.36676 5.46280 5.47991 5.49205 5.55438 5.58434 5.67026 5.81134 6.15350 6.19623 6.23272 6.27635 6.29421 6.34766 6.45371 6.47062 6.53503 14.41090 49.68231 49.70875 49.72322 49.74514 49.75332 49.77740 66.69338 66.69851 66.71099 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 1.064925 -0.415543 -0.419776 -0.449531 -0.817357 0.364605 0.602729 0.325177 0.323104 0.322934 -0.601465 0.318929 -0.605240 0.555669 0.474502 0.491604 -0.634570 0.327857 -0.611855 0.334381 -0.600017 0.339864 0.309076 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 1.064925 -0.415543 -0.419776 -0.449531 -0.508281 0.794694 0.806638 0.016391 0.047703 0.062780 1.00000 -1.20142638e+00 -5.59023775e-01 2.36376979e-01 7.33045588e+01 9.75586753e-01 5.85688248e+01 8.14290887e-01 9.95603655e-01 5.87929072e+01 -1.8228 0.0004 0.0009 0.0010 0.9468 3.9534 12.8783 20.7192 22.4674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.7211726901 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) -0.0196382107 0.000000 1.434230 0.000000 1.402471 2.293618 0.000000 1.391055 2.319545 2.302970 0.000000 1.479372 2.366893 2.373088 2.323132 0.000000 2.680385 1.621234 2.897990 3.277727 3.897396 0.000000 2.375947 3.314871 3.355057 2.580946 1.231509 4.873519 0.000000 4.645538 5.246682 5.747756 3.525236 4.644358 6.300909 3.838982 0.000000 5.994058 4.909871 5.712398 6.904488 6.881232 3.713569 8.038368 9.970082 0.000000 4.330507 4.497127 3.370528 4.509173 5.664393 3.640745 6.547719 7.740582 5.302230 0.000000 3.398969 4.320781 4.387804 3.219064 2.397338 5.857234 1.166786 3.263860 9.136870 7.447108 0.000000 3.982389 5.060824 4.748035 3.811350 2.934678 6.572220 1.788066 3.774065 9.798668 7.806018 0.965821 0.000000 3.494044 2.595467 3.421467 3.977457 4.791157 0.993039 5.780280 7.022656 3.256951 3.166384 6.759347 7.440701 0.000000 4.242576 3.189289 4.124676 4.885012 5.406527 1.661484 6.462164 7.898822 2.277245 3.761351 7.484810 8.180194 1.009807 0.000000 3.484042 4.378645 4.546643 2.898976 2.878040 5.799210 1.786502 2.261166 9.284433 7.311943 1.017254 1.619810 6.658450 7.458724 0.000000 3.443240 2.945242 2.984856 3.908721 4.808087 1.646088 5.816988 7.176677 3.656350 2.147335 6.810699 7.386715 1.044193 1.714981 6.723292 0.000000 5.592088 4.437163 5.443642 6.362073 6.588969 3.093741 7.690477 9.304929 0.963616 4.967026 8.744253 9.452615 2.568766 1.559772 8.798737 3.143317 0.000000 6.360230 5.139544 6.303246 7.029831 7.373807 3.761953 8.429772 9.789743 1.556639 5.642829 9.444543 10.194281 3.198569 2.248083 9.445316 3.852752 0.963934 0.000000 3.868270 4.650873 4.907401 2.779127 3.829646 5.786425 3.031749 0.962973 9.458666 7.076887 2.544303 3.032286 6.528964 7.418581 1.538548 6.595778 8.849731 9.409311 0.000000 3.258218 3.987554 4.259036 2.011521 3.568627 4.969585 3.068362 1.568993 8.673445 6.192539 2.946687 3.517847 5.655572 6.573476 2.070491 5.704047 8.038245 8.589644 0.968094 0.000000 3.665840 3.708467 2.706413 4.088662 4.971434 2.871718 5.951935 7.485728 4.598246 0.963593 6.929642 7.337347 2.489949 3.059280 6.881024 1.454061 4.295628 5.058657 6.795832 5.931290 0.000000 2.972838 3.332156 1.843439 3.457476 4.190810 2.945839 5.142839 6.914918 5.130731 1.575104 6.115462 6.461594 2.890839 3.558792 6.121692 1.987759 4.861350 5.685146 6.154412 5.349836 0.973912 0.000000 2.086132 2.503996 2.804372 3.167236 0.962942 4.011892 1.880748 5.421314 6.575954 6.074971 2.980841 3.497310 4.922178 5.376960 3.608994 5.025968 6.380136 7.175696 4.663960 4.437841 5.285335 4.561728 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:.5596,.0149,-.4349;-.3958,-.9606,.0038;-.1322,1.007,-1.1448;1.2324,.5576,.655;1.5553,-.6542,-1.3006;-1.8509,-.5525,.5907;2.7505,-.7041,-1.0078;4.1302,-.1542,2.5322;-5.2386,-1.4954,-.603;-2.5253,2.9977,.1476;3.8664,-.7358,-.6686;4.4557,-.213,-1.2273;-2.6878,-.0854,.8506;-3.5116,-.6056,.585;3.9391,-.4161,.2944;-2.6575,.8746,.4409;-4.8026,-1.4152,.2526;-5.3826,-1.8073,.9152;3.7798,.1848,1.7018;2.8561,.4415,1.8367;-2.43,2.129,-.2584;-1.5614,2.0815,-.6964;1.2107,-1.3431,-1.8784; 1.5107982 0.3540539 0.3446465 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= 2.40D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901733840448 -783.901733840 1 7.815413777433e+02 -3.160547708568e+03 9.384030625049e+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. PT45S Wed Jun 28 11:30:43 2023 -24.78770 -24.77582 -24.77468 -19.33641 -19.31480 -19.30182 -19.29203 -19.29061 -19.27956 -7.00035 -1.33828 -1.29677 -1.29053 -1.24040 -1.21810 -1.18952 -1.17935 -1.17571 -1.16509 -0.75485 -0.74332 -0.73619 -0.72669 -0.72410 -0.71202 -0.70340 -0.69362 -0.66701 -0.64258 -0.63498 -0.59586 -0.58793 -0.56310 -0.55838 -0.55597 -0.54539 -0.53647 -0.52999 -0.52649 -0.52061 -0.50718 -0.50423 -0.49394 -0.48844 -0.48161 -0.47410 -0.13254 -0.12283 -0.10207 -0.09630 -0.08081 -0.05626 -0.04357 -0.03996 -0.02985 -0.01881 -0.00360 -0.00008 0.00326 0.01312 0.01742 0.02196 0.03205 0.03510 0.04454 0.05050 0.05697 0.05985 0.07003 0.07200 0.07772 0.07971 0.08274 0.09567 0.10443 0.10761 0.11255 0.12644 0.13102 0.13793 0.14052 0.14601 0.15021 0.16043 0.16702 0.17046 0.17522 0.18604 0.19337 0.20682 0.22089 0.22398 0.22998 0.23745 0.25129 0.27580 0.28589 0.31054 0.32688 0.33986 0.34129 0.35071 0.36493 0.36650 0.37326 0.37455 0.38315 0.39011 0.40072 0.41260 0.41434 0.42501 0.44965 0.47396 0.47814 0.49778 0.50524 0.52304 0.52850 0.64344 0.74821 0.76259 0.76600 0.78630 0.79182 0.81120 0.82614 0.83480 0.83739 0.85429 0.86676 0.87775 0.88938 0.89130 0.90975 0.91729 0.92877 0.93478 0.97177 1.04529 1.06217 1.07759 1.09503 1.09926 1.13309 1.15061 1.16190 1.17269 1.17793 1.19511 1.20616 1.22088 1.22984 1.24171 1.25165 1.25707 1.27691 1.27912 1.28562 1.29662 1.31116 1.31734 1.32328 1.32725 1.34151 1.35972 1.36881 1.38798 1.41487 1.44028 1.45514 1.47219 1.50650 1.51448 1.52976 1.60629 1.61677 1.63116 1.65496 1.72600 1.73910 1.78458 1.80287 1.82406 1.84313 1.86400 1.86815 1.88519 1.89500 1.90919 1.92826 1.93869 1.95707 2.04431 2.07039 2.08206 2.09603 2.11201 2.13045 2.17323 2.19163 2.24527 2.26205 2.30273 2.32159 2.37464 2.40043 2.42999 2.49235 2.51053 2.52052 2.55393 2.57605 2.60364 2.62832 2.70350 2.90403 2.95603 2.96590 2.97285 2.99833 3.00008 3.02994 3.04737 3.08407 3.11224 3.13669 3.14708 3.15022 3.15606 3.19275 3.20700 3.35044 3.48121 3.49741 3.52727 3.56391 3.57004 3.63737 3.64682 3.65510 3.67444 3.67886 3.68139 3.69483 3.69802 3.70419 3.70960 3.73246 3.73896 3.75367 3.76519 3.78328 3.85337 3.87230 3.95775 4.09605 4.12079 4.25386 4.51686 4.55294 4.77053 4.80561 4.81002 4.85041 4.86985 4.88427 5.11116 5.14245 5.20526 5.20936 5.36676 5.46280 5.47991 5.49205 5.55438 5.58434 5.67026 5.81134 6.15350 6.19623 6.23272 6.27635 6.29421 6.34766 6.45371 6.47062 6.53503 14.41090 49.68231 49.70875 49.72322 49.74514 49.75332 49.77740 66.69338 66.69851 66.71099 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 1.064925 -0.415543 -0.419776 -0.449531 -0.817357 0.364605 0.602729 0.325177 0.323104 0.322934 -0.601465 0.318929 -0.605240 0.555669 0.474501 0.491604 -0.634570 0.327857 -0.611855 0.334381 -0.600017 0.339863 0.309076 1.00000 -3.0537 -1.4209 0.6008 3.4213 29.5232 -44.9183 -44.7066 5.5506 -1.4591 3.1754 49.5571 -24.8844 -24.6727 5.5506 -1.4591 3.1754 -134.2122 31.8255 17.1762 -56.7549 -81.1851 21.3477 37.1422 -16.1479 1.3565 -2.4621 -586.8683 -292.8939 -261.3598 465.7483 -43.8740 -42.7502 10.6291 79.4422 11.4596 -356.7396 -273.8180 -112.7580 -42.8509 -32.9154 7.0710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017338 RMSD=2.074e-09 Dipole=-0.9372587,0.8560168,-0.4478719 Quadrupole=25.5823045,-5.3119392,-20.2703653,-22.0742772,2.7684482,0.4542806 PG=C01 [X(B1F3H13O6)] 0 0.5665912878 -0.0440395299 0.4008843315 0 -0.0319484642 0.973974301 -0.4130030075 0 -0.2947126119 -0.2962555676 1.4785985247 0 0.7821960756 -1.1969921921 -0.3469454243 0 1.8789478313 0.443484925 0.8789875645 0 -1.6173518697 0.9989980232 -0.7510397142 0 2.9342253112 -0.1190345324 0.5847519492 0 3.3399750289 -2.5379551136 -2.3685469706 0 -4.1468740782 3.6296222973 -0.0640681172 0 -3.4424728701 -1.4699334701 1.2055731329 0 3.9019352481 -0.682663431 0.2572628991 0 4.3530481932 -1.1313671179 0.9838793462 0 -2.599350312 0.8531214274 -0.7739589783 0 -3.1131384003 1.7222714693 -0.7563460851 0 3.6741545038 -1.3571539261 -0.4693617077 0 -2.845136925 0.213739265 0.0141519445 0 -3.9360199084 3.0465441627 -0.8017104933 0 -4.4452940113 3.3427269303 -1.5646555207 0 3.0501651998 -2.3444889729 -1.4708286643 0 2.0885846109 -2.2323936329 -1.4727831594 0 -2.9644813285 -0.6333988131 1.1899103742 0 -2.0732577112 -0.7748044845 1.5562840191 0 1.9216041549 1.3797667301 1.0999284029 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:.5666,-.044,.4009;-.0319,.974,-.413;-.2947,-.2963,1.4786;.7822,-1.197,-.3469;1.8789,.4435,.879;-1.6174,.999,-.751;2.9342,-.119,.5848;3.34,-2.538,-2.3685;-4.1469,3.6296,-.0641;-3.4425,-1.4699,1.2056;3.9019,-.6827,.2573;4.353,-1.1314,.9839;-2.5993,.8531,-.774;-3.1131,1.7223,-.7563;3.6742,-1.3572,-.4694;-2.8451,.2137,.0142;-3.936,3.0465,-.8017;-4.4453,3.3427,-1.5647;3.0502,-2.3445,-1.4708;2.0886,-2.2324,-1.4728;-2.9645,-.6334,1.1899;-2.0733,-.7748,1.5563;1.9216,1.3798,1.0999; 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/ CONF28 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 46 656.7211726901 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) -0.0196382107 0.000000 1.434230 0.000000 1.402471 2.293618 0.000000 1.391055 2.319545 2.302970 0.000000 1.479372 2.366893 2.373088 2.323132 0.000000 2.680385 1.621234 2.897990 3.277727 3.897396 0.000000 2.375947 3.314871 3.355057 2.580946 1.231509 4.873519 0.000000 4.645538 5.246682 5.747756 3.525236 4.644358 6.300909 3.838982 0.000000 5.994058 4.909871 5.712398 6.904488 6.881232 3.713569 8.038368 9.970082 0.000000 4.330507 4.497127 3.370528 4.509173 5.664393 3.640745 6.547719 7.740582 5.302230 0.000000 3.398969 4.320781 4.387804 3.219064 2.397338 5.857234 1.166786 3.263860 9.136870 7.447108 0.000000 3.982389 5.060824 4.748035 3.811350 2.934678 6.572220 1.788066 3.774065 9.798668 7.806018 0.965821 0.000000 3.494044 2.595467 3.421467 3.977457 4.791157 0.993039 5.780280 7.022656 3.256951 3.166384 6.759347 7.440701 0.000000 4.242576 3.189289 4.124676 4.885012 5.406527 1.661484 6.462164 7.898822 2.277245 3.761351 7.484810 8.180194 1.009807 0.000000 3.484042 4.378645 4.546643 2.898976 2.878040 5.799210 1.786502 2.261166 9.284433 7.311943 1.017254 1.619810 6.658450 7.458724 0.000000 3.443240 2.945242 2.984856 3.908721 4.808087 1.646088 5.816988 7.176677 3.656350 2.147335 6.810699 7.386715 1.044193 1.714981 6.723292 0.000000 5.592088 4.437163 5.443642 6.362073 6.588969 3.093741 7.690477 9.304929 0.963616 4.967026 8.744253 9.452615 2.568766 1.559772 8.798737 3.143317 0.000000 6.360230 5.139544 6.303246 7.029831 7.373807 3.761953 8.429772 9.789743 1.556639 5.642829 9.444543 10.194281 3.198569 2.248083 9.445316 3.852752 0.963934 0.000000 3.868270 4.650873 4.907401 2.779127 3.829646 5.786425 3.031749 0.962973 9.458666 7.076887 2.544303 3.032286 6.528964 7.418581 1.538548 6.595778 8.849731 9.409311 0.000000 3.258218 3.987554 4.259036 2.011521 3.568627 4.969585 3.068362 1.568993 8.673445 6.192539 2.946687 3.517847 5.655572 6.573476 2.070491 5.704047 8.038245 8.589644 0.968094 0.000000 3.665840 3.708467 2.706413 4.088662 4.971434 2.871718 5.951935 7.485728 4.598246 0.963593 6.929642 7.337347 2.489949 3.059280 6.881024 1.454061 4.295628 5.058657 6.795832 5.931290 0.000000 2.972838 3.332156 1.843439 3.457476 4.190810 2.945839 5.142839 6.914918 5.130731 1.575104 6.115462 6.461594 2.890839 3.558792 6.121692 1.987759 4.861350 5.685146 6.154412 5.349836 0.973912 0.000000 2.086132 2.503996 2.804372 3.167236 0.962942 4.011892 1.880748 5.421314 6.575954 6.074971 2.980841 3.497310 4.922178 5.376960 3.608994 5.025968 6.380136 7.175696 4.663960 4.437841 5.285335 4.561728 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:.5596,.0149,-.4349;-.3958,-.9606,.0038;-.1322,1.007,-1.1448;1.2324,.5576,.655;1.5553,-.6542,-1.3006;-1.8509,-.5525,.5907;2.7505,-.7041,-1.0078;4.1302,-.1542,2.5322;-5.2386,-1.4954,-.603;-2.5253,2.9977,.1476;3.8664,-.7358,-.6686;4.4557,-.213,-1.2273;-2.6878,-.0854,.8506;-3.5116,-.6056,.585;3.9391,-.4161,.2944;-2.6575,.8746,.4409;-4.8026,-1.4152,.2526;-5.3826,-1.8073,.9152;3.7798,.1848,1.7018;2.8561,.4415,1.8367;-2.43,2.129,-.2584;-1.5614,2.0815,-.6964;1.2107,-1.3431,-1.8784; 1.5107982 0.3540539 0.3446465 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= 2.40D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901733840448 -783.901733840 1 7.815413777433e+02 -3.160547708568e+03 9.384030625049e+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. PT818.600S Wed Jun 28 11:32:40 2023 -24.78770 -24.77582 -24.77468 -19.33641 -19.31480 -19.30182 -19.29203 -19.29061 -19.27956 -7.00035 -1.33828 -1.29677 -1.29053 -1.24040 -1.21810 -1.18952 -1.17935 -1.17571 -1.16509 -0.75485 -0.74332 -0.73619 -0.72669 -0.72410 -0.71202 -0.70340 -0.69362 -0.66701 -0.64258 -0.63498 -0.59586 -0.58793 -0.56310 -0.55838 -0.55597 -0.54539 -0.53647 -0.52999 -0.52649 -0.52061 -0.50718 -0.50423 -0.49394 -0.48844 -0.48161 -0.47410 -0.13254 -0.12283 -0.10207 -0.09630 -0.08081 -0.05626 -0.04357 -0.03996 -0.02985 -0.01881 -0.00360 -0.00008 0.00326 0.01312 0.01742 0.02196 0.03205 0.03510 0.04454 0.05050 0.05697 0.05985 0.07003 0.07200 0.07772 0.07971 0.08274 0.09567 0.10443 0.10761 0.11255 0.12644 0.13102 0.13793 0.14052 0.14601 0.15021 0.16043 0.16702 0.17046 0.17522 0.18604 0.19337 0.20682 0.22089 0.22398 0.22998 0.23745 0.25129 0.27580 0.28589 0.31054 0.32688 0.33986 0.34129 0.35071 0.36493 0.36650 0.37326 0.37455 0.38315 0.39011 0.40072 0.41260 0.41434 0.42501 0.44965 0.47396 0.47814 0.49778 0.50524 0.52304 0.52850 0.64344 0.74821 0.76259 0.76600 0.78630 0.79182 0.81120 0.82614 0.83480 0.83739 0.85429 0.86676 0.87775 0.88938 0.89130 0.90975 0.91729 0.92877 0.93478 0.97177 1.04529 1.06217 1.07759 1.09503 1.09926 1.13309 1.15061 1.16190 1.17269 1.17793 1.19511 1.20616 1.22088 1.22984 1.24171 1.25165 1.25707 1.27691 1.27912 1.28562 1.29662 1.31116 1.31734 1.32328 1.32725 1.34151 1.35972 1.36881 1.38798 1.41487 1.44028 1.45514 1.47219 1.50650 1.51448 1.52976 1.60629 1.61677 1.63116 1.65496 1.72600 1.73910 1.78458 1.80287 1.82406 1.84313 1.86400 1.86815 1.88519 1.89500 1.90919 1.92826 1.93869 1.95707 2.04431 2.07039 2.08206 2.09603 2.11201 2.13045 2.17323 2.19163 2.24527 2.26205 2.30273 2.32159 2.37464 2.40043 2.42999 2.49235 2.51053 2.52052 2.55393 2.57605 2.60364 2.62832 2.70350 2.90403 2.95603 2.96590 2.97285 2.99833 3.00008 3.02994 3.04737 3.08407 3.11224 3.13669 3.14708 3.15022 3.15606 3.19275 3.20700 3.35044 3.48121 3.49741 3.52727 3.56391 3.57004 3.63737 3.64682 3.65510 3.67444 3.67886 3.68139 3.69483 3.69802 3.70419 3.70960 3.73246 3.73896 3.75367 3.76519 3.78328 3.85337 3.87230 3.95775 4.09605 4.12079 4.25386 4.51686 4.55294 4.77053 4.80561 4.81002 4.85041 4.86985 4.88427 5.11116 5.14245 5.20526 5.20936 5.36676 5.46280 5.47991 5.49205 5.55438 5.58434 5.67026 5.81134 6.15350 6.19623 6.23272 6.27635 6.29421 6.34766 6.45371 6.47062 6.53503 14.41090 49.68231 49.70875 49.72322 49.74514 49.75332 49.77740 66.69338 66.69851 66.71099 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 1.064925 -0.415543 -0.419776 -0.449531 -0.817357 0.364605 0.602729 0.325177 0.323104 0.322934 -0.601465 0.318929 -0.605240 0.555669 0.474501 0.491604 -0.634570 0.327857 -0.611855 0.334381 -0.600017 0.339863 0.309076 1.00000 -3.0537 -1.4209 0.6008 3.4213 29.5232 -44.9183 -44.7066 5.5506 -1.4591 3.1754 49.5571 -24.8844 -24.6727 5.5506 -1.4591 3.1754 -134.2122 31.8255 17.1762 -56.7549 -81.1851 21.3477 37.1422 -16.1479 1.3565 -2.4621 -586.8683 -292.8939 -261.3598 465.7483 -43.8740 -42.7502 10.6291 79.4422 11.4596 -356.7396 -273.8180 -112.7580 -42.8509 -32.9154 7.0710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017338 RMSD=2.074e-09 Dipole=-0.9372587,0.8560168,-0.4478719 Quadrupole=25.5823045,-5.3119392,-20.2703653,-22.0742772,2.7684482,0.4542806 PG=C01 [X(B1F3H13O6)] 0 0.5665912878 -0.0440395299 0.4008843315 0 -0.0319484642 0.973974301 -0.4130030075 0 -0.2947126119 -0.2962555676 1.4785985247 0 0.7821960756 -1.1969921921 -0.3469454243 0 1.8789478313 0.443484925 0.8789875645 0 -1.6173518697 0.9989980232 -0.7510397142 0 2.9342253112 -0.1190345324 0.5847519492 0 3.3399750289 -2.5379551136 -2.3685469706 0 -4.1468740782 3.6296222973 -0.0640681172 0 -3.4424728701 -1.4699334701 1.2055731329 0 3.9019352481 -0.682663431 0.2572628991 0 4.3530481932 -1.1313671179 0.9838793462 0 -2.599350312 0.8531214274 -0.7739589783 0 -3.1131384003 1.7222714693 -0.7563460851 0 3.6741545038 -1.3571539261 -0.4693617077 0 -2.845136925 0.213739265 0.0141519445 0 -3.9360199084 3.0465441627 -0.8017104933 0 -4.4452940113 3.3427269303 -1.5646555207 0 3.0501651998 -2.3444889729 -1.4708286643 0 2.0885846109 -2.2323936329 -1.4727831594 0 -2.9644813285 -0.6333988131 1.1899103742 0 -2.0732577112 -0.7748044845 1.5562840191 0 1.9216041549 1.3797667301 1.0999284029 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:.5666,-.044,.4009;-.0319,.974,-.413;-.2947,-.2963,1.4786;.7822,-1.197,-.3469;1.8789,.4435,.879;-1.6174,.999,-.751;2.9342,-.119,.5848;3.34,-2.538,-2.3685;-4.1469,3.6296,-.0641;-3.4425,-1.4699,1.2056;3.9019,-.6827,.2573;4.353,-1.1314,.9839;-2.5993,.8531,-.774;-3.1131,1.7223,-.7563;3.6742,-1.3572,-.4694;-2.8451,.2137,.0142;-3.936,3.0465,-.8017;-4.4453,3.3427,-1.5647;3.0502,-2.3445,-1.4708;2.0886,-2.2324,-1.4728;-2.9645,-.6334,1.1899;-2.0733,-.7748,1.5563;1.9216,1.3798,1.0999; 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/ CONF28 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 46 656.7211726901 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) -0.0196382107 0.000000 1.434230 0.000000 1.402471 2.293618 0.000000 1.391055 2.319545 2.302970 0.000000 1.479372 2.366893 2.373088 2.323132 0.000000 2.680385 1.621234 2.897990 3.277727 3.897396 0.000000 2.375947 3.314871 3.355057 2.580946 1.231509 4.873519 0.000000 4.645538 5.246682 5.747756 3.525236 4.644358 6.300909 3.838982 0.000000 5.994058 4.909871 5.712398 6.904488 6.881232 3.713569 8.038368 9.970082 0.000000 4.330507 4.497127 3.370528 4.509173 5.664393 3.640745 6.547719 7.740582 5.302230 0.000000 3.398969 4.320781 4.387804 3.219064 2.397338 5.857234 1.166786 3.263860 9.136870 7.447108 0.000000 3.982389 5.060824 4.748035 3.811350 2.934678 6.572220 1.788066 3.774065 9.798668 7.806018 0.965821 0.000000 3.494044 2.595467 3.421467 3.977457 4.791157 0.993039 5.780280 7.022656 3.256951 3.166384 6.759347 7.440701 0.000000 4.242576 3.189289 4.124676 4.885012 5.406527 1.661484 6.462164 7.898822 2.277245 3.761351 7.484810 8.180194 1.009807 0.000000 3.484042 4.378645 4.546643 2.898976 2.878040 5.799210 1.786502 2.261166 9.284433 7.311943 1.017254 1.619810 6.658450 7.458724 0.000000 3.443240 2.945242 2.984856 3.908721 4.808087 1.646088 5.816988 7.176677 3.656350 2.147335 6.810699 7.386715 1.044193 1.714981 6.723292 0.000000 5.592088 4.437163 5.443642 6.362073 6.588969 3.093741 7.690477 9.304929 0.963616 4.967026 8.744253 9.452615 2.568766 1.559772 8.798737 3.143317 0.000000 6.360230 5.139544 6.303246 7.029831 7.373807 3.761953 8.429772 9.789743 1.556639 5.642829 9.444543 10.194281 3.198569 2.248083 9.445316 3.852752 0.963934 0.000000 3.868270 4.650873 4.907401 2.779127 3.829646 5.786425 3.031749 0.962973 9.458666 7.076887 2.544303 3.032286 6.528964 7.418581 1.538548 6.595778 8.849731 9.409311 0.000000 3.258218 3.987554 4.259036 2.011521 3.568627 4.969585 3.068362 1.568993 8.673445 6.192539 2.946687 3.517847 5.655572 6.573476 2.070491 5.704047 8.038245 8.589644 0.968094 0.000000 3.665840 3.708467 2.706413 4.088662 4.971434 2.871718 5.951935 7.485728 4.598246 0.963593 6.929642 7.337347 2.489949 3.059280 6.881024 1.454061 4.295628 5.058657 6.795832 5.931290 0.000000 2.972838 3.332156 1.843439 3.457476 4.190810 2.945839 5.142839 6.914918 5.130731 1.575104 6.115462 6.461594 2.890839 3.558792 6.121692 1.987759 4.861350 5.685146 6.154412 5.349836 0.973912 0.000000 2.086132 2.503996 2.804372 3.167236 0.962942 4.011892 1.880748 5.421314 6.575954 6.074971 2.980841 3.497310 4.922178 5.376960 3.608994 5.025968 6.380136 7.175696 4.663960 4.437841 5.285335 4.561728 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:.5596,.0149,-.4349;-.3958,-.9606,.0038;-.1322,1.007,-1.1448;1.2324,.5576,.655;1.5553,-.6542,-1.3006;-1.8509,-.5525,.5907;2.7505,-.7041,-1.0078;4.1302,-.1542,2.5322;-5.2386,-1.4954,-.603;-2.5253,2.9977,.1476;3.8664,-.7358,-.6686;4.4557,-.213,-1.2273;-2.6878,-.0854,.8506;-3.5116,-.6056,.585;3.9391,-.4161,.2944;-2.6575,.8746,.4409;-4.8026,-1.4152,.2526;-5.3826,-1.8073,.9152;3.7798,.1848,1.7018;2.8561,.4415,1.8367;-2.43,2.129,-.2584;-1.5614,2.0815,-.6964;1.2107,-1.3431,-1.8784; 1.5107982 0.3540539 0.3446465 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.80D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907083546666 -783.943736839212 -0.036653292547 -783.943904569994 -0.000167730781 -783.944113722479 -0.000209152485 -783.944125435727 -0.000011713249 -783.944126477039 -0.000001041311 -783.944126531627 -0.000000054588 -783.944126541624 -0.000000009996 -783.944126541663 -0.000000000039 -783.944126542 9 7.814135277488e+02 -3.160682205781e+03 9.386230170107e+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. PT818.600S Wed Jun 28 11:34:23 2023 -24.78564 -24.77328 -24.77249 -19.33532 -19.31397 -19.30112 -19.29109 -19.28858 -19.27872 -6.98931 -1.33396 -1.29318 -1.28689 -1.23848 -1.21616 -1.18798 -1.17729 -1.17316 -1.16303 -0.75260 -0.74091 -0.73370 -0.72335 -0.72195 -0.71034 -0.70100 -0.69134 -0.66367 -0.63920 -0.63144 -0.59476 -0.58661 -0.56225 -0.55711 -0.55453 -0.54371 -0.53613 -0.52919 -0.52568 -0.51938 -0.50638 -0.50318 -0.49436 -0.48833 -0.48102 -0.47417 -0.13264 -0.12274 -0.10207 -0.09633 -0.08105 -0.05703 -0.04469 -0.04130 -0.03059 -0.01983 -0.00516 -0.00225 0.00242 0.01015 0.01634 0.02029 0.02896 0.03390 0.04231 0.04627 0.05428 0.05554 0.06668 0.06848 0.07247 0.07729 0.08071 0.09313 0.10167 0.10309 0.10630 0.12172 0.12288 0.12807 0.13296 0.13955 0.14833 0.15633 0.15704 0.16255 0.17032 0.18098 0.18988 0.19359 0.20545 0.21837 0.22331 0.22731 0.24231 0.25781 0.26890 0.27087 0.28766 0.29695 0.31089 0.32035 0.32813 0.33839 0.34820 0.34939 0.35503 0.36213 0.36423 0.36861 0.37818 0.38671 0.39489 0.40320 0.41438 0.43333 0.43663 0.45854 0.47542 0.47626 0.49088 0.49375 0.50440 0.51772 0.52082 0.52980 0.54607 0.56612 0.56950 0.58358 0.59987 0.60880 0.61791 0.62258 0.64382 0.65194 0.66356 0.67174 0.69341 0.70120 0.70841 0.71508 0.72485 0.73461 0.73872 0.74629 0.75884 0.77152 0.78664 0.81525 0.82699 0.83772 0.84113 0.85188 0.85463 0.86147 0.87994 0.88862 0.89976 0.91667 0.92383 0.92658 0.93334 0.94305 0.95490 0.96202 0.97931 0.98407 0.99092 0.99760 1.00950 1.01190 1.03046 1.03845 1.04131 1.05064 1.06129 1.06568 1.08436 1.08531 1.09540 1.10974 1.11828 1.11953 1.12592 1.14419 1.15565 1.16380 1.18201 1.19083 1.19449 1.20494 1.22442 1.23647 1.24070 1.25290 1.26014 1.27873 1.28203 1.29281 1.29954 1.31466 1.32544 1.32748 1.33593 1.34320 1.35763 1.36219 1.37321 1.38389 1.39432 1.39841 1.43956 1.44338 1.45177 1.46706 1.47810 1.48678 1.51529 1.52595 1.53249 1.54109 1.55238 1.57196 1.57831 1.60808 1.61647 1.62909 1.66677 1.68240 1.69322 1.70597 1.73704 1.76690 1.79580 1.81894 1.83501 1.85712 1.91933 1.93509 1.98890 2.02548 2.06753 2.08481 2.11413 2.12793 2.16493 2.20342 2.22189 2.36185 2.38300 2.45089 2.48637 2.54789 2.55837 2.55984 2.58269 2.59428 2.60473 2.62765 2.63792 2.64318 2.67126 2.68820 2.73698 2.76690 2.78500 2.80643 2.83935 2.89219 2.89700 2.96517 2.98935 3.02372 3.02590 3.03050 3.07506 3.09999 3.11001 3.12294 3.13096 3.14785 3.15981 3.17667 3.17943 3.20032 3.21979 3.23536 3.24200 3.25768 3.27028 3.27871 3.28873 3.29456 3.30937 3.31985 3.35549 3.36479 3.38500 3.39459 3.44911 3.49909 3.54160 3.60819 3.61831 3.65818 3.68158 3.76741 3.77963 3.79886 3.82402 3.83870 3.84456 3.85405 3.88810 3.91806 3.93097 3.94801 3.96309 3.97405 3.97605 4.08004 4.09463 4.14579 4.17752 4.19095 4.19944 4.20721 4.23302 4.32468 4.41564 4.45257 4.46299 4.50098 4.50393 4.52968 4.53592 4.55091 4.56690 4.58277 4.59591 4.60819 4.62081 4.62476 4.63999 4.66109 4.70165 4.71065 4.73832 4.74823 4.78238 4.81129 4.82437 4.82803 4.83478 4.84476 4.87692 4.90468 4.93512 4.94340 4.95364 4.97024 4.97348 4.99686 5.01281 5.01599 5.03277 5.05602 5.07293 5.07727 5.08368 5.08946 5.09526 5.10586 5.12891 5.13498 5.15179 5.17001 5.18548 5.22154 5.25228 5.25766 5.28056 5.29125 5.30373 5.30517 5.31947 5.34063 5.37711 5.39086 5.40329 5.41226 5.43271 5.46023 5.46191 5.47314 5.52255 5.56821 5.58707 5.59255 5.62780 5.64277 5.65197 5.65817 5.68509 5.70403 5.70635 5.80025 5.99786 6.25920 6.31008 6.33594 6.38084 6.42911 6.45788 6.51864 6.52085 6.52363 6.53011 6.54079 6.54617 6.56514 6.57055 6.60779 6.61548 6.64850 6.68645 6.69354 6.73721 6.77663 6.79868 6.83992 6.85098 6.85733 6.86955 6.87438 6.88712 6.90521 6.93492 6.95864 6.96667 7.02820 7.05959 7.09566 7.21753 7.24712 7.27421 7.32877 7.33656 7.58916 7.91349 7.92879 14.16664 14.17925 14.20829 14.21075 14.22528 14.23828 14.24167 14.25000 14.26494 14.27382 14.27810 14.29906 14.30456 14.31783 14.32049 14.32314 14.37704 14.41444 14.51961 14.53212 14.54204 14.55663 14.64163 14.67477 14.75857 14.79709 14.83307 14.89647 14.92068 14.92469 15.87749 19.21259 19.21700 19.23006 19.23352 19.25080 19.26489 19.27327 19.30110 19.34426 19.37879 19.42605 19.45076 19.47858 19.51531 19.53529 49.79596 49.82422 49.84912 49.89030 49.89748 50.02246 66.84721 66.93412 66.95719 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 1.151532 -0.477183 -0.464682 -0.316736 -0.899110 0.404870 0.686442 0.267985 0.252413 0.266067 -0.673187 0.268179 -0.691067 0.557997 0.542323 0.587279 -0.495977 0.258194 -0.583087 0.347167 -0.597272 0.362398 0.245453 1.00000 -2.9786 -1.4310 0.5806 3.3551 29.6638 -44.6235 -44.5032 5.2326 -1.5624 3.0964 49.4848 -24.8025 -24.6823 5.2326 -1.5624 3.0964 -128.1074 30.8431 16.6405 -55.4554 -79.2741 21.5561 35.9992 -15.7051 1.2019 -1.8245 -596.9872 -294.0639 -262.4571 450.9638 -41.8644 -43.7560 10.7403 76.9613 10.7852 -354.4995 -273.4862 -112.4460 -41.7454 -32.5589 7.2098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441265 RMSD=9.150e-09 Dipole=-0.907345,0.8503884,-0.4426793 Quadrupole=25.7203005,-5.5025765,-20.217724,-21.8895093,2.7113282,0.4087681 PG=C01 [X(B1F3H13O6)] 0 0.5665912878 -0.0440395299 0.4008843315 0 -0.0319484642 0.973974301 -0.4130030075 0 -0.2947126119 -0.2962555676 1.4785985247 0 0.7821960756 -1.1969921921 -0.3469454243 0 1.8789478313 0.443484925 0.8789875645 0 -1.6173518697 0.9989980232 -0.7510397142 0 2.9342253112 -0.1190345324 0.5847519492 0 3.3399750289 -2.5379551136 -2.3685469706 0 -4.1468740782 3.6296222973 -0.0640681172 0 -3.4424728701 -1.4699334701 1.2055731329 0 3.9019352481 -0.682663431 0.2572628991 0 4.3530481932 -1.1313671179 0.9838793462 0 -2.599350312 0.8531214274 -0.7739589783 0 -3.1131384003 1.7222714693 -0.7563460851 0 3.6741545038 -1.3571539261 -0.4693617077 0 -2.845136925 0.213739265 0.0141519445 0 -3.9360199084 3.0465441627 -0.8017104933 0 -4.4452940113 3.3427269303 -1.5646555207 0 3.0501651998 -2.3444889729 -1.4708286643 0 2.0885846109 -2.2323936329 -1.4727831594 0 -2.9644813285 -0.6333988131 1.1899103742 0 -2.0732577112 -0.7748044845 1.5562840191 0 1.9216041549 1.3797667301 1.0999284029