Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF108 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2885,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2638,-.7477,-2.3742; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141291/Gau-2178.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141291/" 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/ CONF108 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3682 1.4243 1.3812 1.5023 1.5891 1.1299 0.9626 0.996 1.2582 0.9607 0.9618 0.9638 0.9633 0.9992 1.019 1.0372 1.5157 1.605 1.4693 0.9615 0.9603 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4407 112.2357 110.4364 110.0388 107.9523 106.6204 115.0708 122.5434 118.5902 116.6371 111.6579 114.7302 107.7328 112.3756 107.6545 112.8826 118.2713 106.9903 121.0835 119.3495 106.7228 122.5417 111.9245 105.7087 109.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 4 12 2 1 22 4 12 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.3318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8683 181.1744 181.4598 175.399 182.3283 178.7735 178.7544 182.475 179.2188 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 54.2324 -69.5398 174.4698 -122.3748 75.1693 118.0152 -44.4406 -0.1888 -162.6447 131.4895 9.7801 -37.1796 85.2373 126.1724 -111.4108 133.1407 -6.5739 -102.2301 118.0553 94.7044 -130.241 -142.6458 -7.5912 -88.9517 27.0333 147.562 -96.453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.9728986763 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= 3.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 45 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00043 0.00109 0.00153 0.00180 0.00189 0.00249 0.00538 0.00616 0.01093 0.01140 0.01451 0.01543 0.01831 0.01931 0.02290 0.02468 0.02742 0.03134 0.03709 0.04170 0.04302 0.04591 0.05075 0.06369 0.07721 0.08824 0.09709 0.10518 0.11555 0.12079 0.13162 0.13732 0.13842 0.14222 0.14699 0.15545 0.15790 0.16014 0.16149 0.16241 0.16711 0.18729 0.22006 0.24512 0.27897 0.31417 0.39154 0.41451 0.43101 0.46310 0.47532 0.48513 0.52768 0.54067 0.54713 0.54868 0.54950 0.55116 0.55347 0.55474 0.69464 1.09982 -4.40444265e-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 2.57894 2.69607 2.65333 2.86370 3.15767 2.04834 1.82384 1.86876 2.55381 1.82056 1.82162 1.82305 1.82116 1.87035 1.90949 1.97750 2.93880 3.15644 2.74937 1.82078 1.82006 1.83960 1.92170 1.95376 1.94083 1.91885 1.87239 1.85355 1.99971 2.06117 2.01061 1.97398 2.01172 2.08561 1.89628 1.96014 1.87698 1.98801 2.16385 1.88125 2.23167 2.17488 1.86814 2.23939 2.06510 1.87506 1.91569 2.77048 3.14031 3.20291 3.16585 3.01765 3.15021 3.14815 3.11545 3.09801 3.09298 0.85341 -1.30708 2.96778 -2.28985 1.58536 1.89107 -0.51691 -0.16037 -2.56834 2.56654 0.46285 -0.02294 2.28829 2.39648 -1.57548 2.16370 -0.92040 -1.73953 1.45955 1.96423 -1.31634 -2.14981 0.85281 -2.06020 0.07688 2.07554 -2.07056 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 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 0.00002 -0.00002 0.00002 -0.00002 0.00019 0.00005 -0.00000 -0.00001 -0.00011 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00029 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00004 -0.00008 -0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00009 -0.00001 0.00003 -0.00015 -0.00005 0.00001 -0.00011 0.00002 -0.00007 0.00005 -0.00005 -0.00014 0.00006 -0.00023 -0.00019 -0.00021 0.00065 0.00073 0.00064 0.00072 0.00061 0.00069 0.00001 0.00012 -0.00006 -0.00009 -0.00015 -0.00019 -0.00011 -0.00020 -0.00020 -0.00029 -0.00011 -0.00055 -0.00017 -0.00061 0.00004 -0.00003 0.00009 0.00003 -0.00000 -0.00002 0.00000 0.00004 0.00013 -0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00006 -0.00001 -0.00009 0.00001 0.00001 -0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 -0.00008 0.00007 0.00003 0.00021 0.00017 0.00022 0.00018 -0.00033 -0.00018 -0.00037 -0.00022 -0.00030 0.00013 -0.00031 0.00011 0.00010 0.00009 0.00007 0.00006 0.00002 -0.00004 0.00002 0.00002 0.00032 0.00005 -0.00000 -0.00002 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00001 -0.00031 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00008 -0.00006 0.00005 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00011 -0.00001 0.00003 -0.00021 -0.00006 -0.00008 -0.00010 0.00002 -0.00008 0.00004 0.00000 -0.00010 0.00005 -0.00027 -0.00024 -0.00025 0.00060 0.00066 0.00059 0.00065 0.00055 0.00061 0.00007 0.00015 0.00016 0.00008 0.00007 -0.00001 -0.00044 -0.00038 -0.00057 -0.00051 -0.00041 -0.00042 -0.00048 -0.00049 0.00014 0.00006 0.00017 0.00009 2.57896 2.69603 2.65335 2.86373 3.15799 2.04839 1.82384 1.86874 2.55373 1.82056 1.82163 1.82306 1.82116 1.87038 1.90949 1.97753 2.93879 3.15614 2.74931 1.82079 1.82007 1.83961 1.92170 1.95371 1.94086 1.91889 1.87237 1.85355 1.99974 2.06117 2.01058 1.97397 2.01165 2.08555 1.89632 1.96010 1.87696 1.98805 2.16385 1.88123 2.23168 2.17485 1.86814 2.23942 2.06498 1.87505 1.91573 2.77027 3.14026 3.20283 3.16575 3.01767 3.15013 3.14820 3.11545 3.09790 3.09302 0.85315 -1.30732 2.96753 -2.28925 1.58602 1.89166 -0.51626 -0.15981 -2.56773 2.56661 0.46300 -0.02278 2.28837 2.39654 -1.57550 2.16326 -0.92078 -1.74011 1.45905 1.96382 -1.31676 -2.15029 0.85231 -2.06006 0.07694 2.07571 -2.07047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001688 0.000636 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.122467e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3647 1.4267 1.4041 1.5154 1.671 1.0839 0.9651 0.9889 1.3514 0.9634 0.964 0.9647 0.9637 0.9897 1.0105 1.0464 1.5551 1.6703 1.4549 0.9635 0.9631 0.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.1051 111.9423 111.2016 109.9418 107.2803 106.2008 114.575 118.0962 115.1997 113.1008 115.2633 119.4964 108.6487 112.308 107.543 113.9047 123.9797 107.7874 127.865 124.6117 107.0364 128.3076 118.3213 107.4332 109.7612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 4 12 2 1 22 4 12 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 158.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9267 183.513 181.3896 172.8986 180.4935 180.376 178.5019 177.5028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 48.897 -74.8902 170.0414 -131.199 90.8342 108.3501 -29.6167 -9.1882 -147.155 147.0518 26.5194 -1.3142 131.1093 137.308 -90.2685 123.9708 -52.7351 -99.6679 83.6261 112.5422 -75.4208 -123.1748 48.8621 -118.0408 4.4048 118.9199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191390273 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2884,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2639,-.7477,-2.3742; 0.000000 1.368245 0.000000 1.424335 2.279932 0.000000 1.381240 2.282595 2.298870 0.000000 1.502259 2.358871 2.367392 2.313356 0.000000 2.544017 2.843186 1.589070 3.009937 3.842692 0.000000 2.315102 3.248966 3.233199 2.532488 1.129911 4.683561 0.000000 5.873461 6.259848 7.115375 5.533832 4.964990 8.352372 4.052356 0.000000 6.030316 6.409410 4.908470 6.076913 7.233106 3.605947 7.909702 11.552901 0.000000 3.741740 3.040178 4.140951 3.600787 5.133219 3.383558 5.773994 8.139137 5.710020 0.000000 3.428575 4.358664 4.341734 3.238090 2.387869 5.732499 1.258189 3.186026 8.771170 6.620860 0.000000 3.621613 4.696127 4.409115 3.115761 2.884454 5.684606 1.845442 3.612392 8.456820 6.633072 0.963317 0.000000 3.331113 3.389927 2.567178 3.591041 4.728468 0.995989 5.542903 9.036570 3.099853 3.002756 6.552343 6.456945 0.000000 4.072731 4.327783 3.165829 4.148197 5.417247 1.674234 6.143900 9.670901 2.145547 3.721656 7.071733 6.859238 1.019000 0.000000 3.894059 4.592401 5.005618 3.607091 2.941656 6.317371 1.906164 2.238448 9.455490 6.721899 0.999248 1.585196 7.074364 7.653633 0.000000 3.235922 3.112430 2.917434 3.245762 4.728748 1.641494 5.464015 8.625423 3.801231 2.035998 6.405463 6.299753 1.037248 1.713542 6.800953 0.000000 5.359911 5.781742 4.361228 5.262931 6.613319 3.057493 7.230224 10.748695 0.961848 5.000967 8.044466 7.696478 2.534418 1.515659 8.688920 3.099243 0.000000 5.922820 6.324756 5.069018 5.631883 7.220587 3.765384 7.759934 11.075860 1.545996 5.153038 8.490799 8.071249 3.145694 2.174043 9.084595 3.456985 0.961495 0.000000 5.002504 5.383563 6.278481 4.610772 4.221332 7.457060 3.351871 0.960700 10.658551 7.192195 2.603586 3.016210 8.113693 8.752032 1.605042 7.678611 9.845174 10.163184 0.000000 5.010584 5.145272 6.373965 4.681157 4.372603 7.454632 3.698177 1.541447 10.751480 6.820365 3.231570 3.707070 8.049329 8.757735 2.270806 7.538465 9.935060 10.243768 0.960308 0.000000 3.536318 3.192508 3.781338 3.182770 4.993497 2.924088 5.567923 8.117172 5.036006 0.963764 6.363832 6.250955 2.504569 3.066475 6.555964 1.469338 4.248829 4.350097 7.157385 6.903299 0.000000 3.058611 2.913121 3.566693 2.425916 4.426610 3.089763 4.855294 7.233172 5.507818 1.537784 5.545944 5.397940 2.948201 3.501739 5.695990 2.011813 4.650641 4.757799 6.272786 6.058772 0.965452 0.000000 2.137172 2.785743 2.585400 3.187774 0.962632 4.109569 1.782880 5.479978 7.450385 5.723701 2.956812 3.546588 5.045778 5.741360 3.553200 5.198864 6.932131 7.628114 4.837081 4.993091 5.635512 5.176099 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:.2994,-.2563,.6131;.1143,.7147,1.559;-.7804,-1.1836,.6679;.4086,.2682,-.66;1.5714,-1.0106,.8775;-2.2279,-.5394,.5467;2.404,-1.0837,.1172;5.923,.7173,-.7745;-5.4389,-1.3729,-.8667;-1.8287,2.8205,.5426;3.3279,-1.1307,-.7356;2.9814,-1.196,-1.632;-3.0106,.063,.4182;-3.6794,-.3083,-.2551;3.9606,-.3577,-.7095;-2.6479,.9978,.1529;-4.6976,-.8751,-1.2242;-5.0387,-.3465,-1.9514;4.9773,.8838,-.7444;4.852,1.6694,-.2064;-2.0248,2.2733,-.2262;-1.1745,2.1064,-.6519;1.5868,-1.6498,1.5972; 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0.000000 1.364716 0.000000 1.426699 2.288335 0.000000 1.404083 2.294764 2.318052 0.000000 1.515407 2.377976 2.369889 2.335640 0.000000 2.609693 2.846565 1.670965 3.125430 3.917721 0.000000 2.240213 3.237819 3.096990 2.455974 1.083935 4.647820 0.000000 6.399441 7.098882 7.333741 6.248964 5.141234 8.881617 4.244746 0.000000 6.318788 6.503449 5.231202 6.480575 7.585054 3.755626 8.196838 12.353407 0.000000 3.864107 3.457689 4.293565 3.372667 5.273418 3.559440 5.703953 9.268395 5.631521 0.000000 3.420059 4.450123 4.220143 3.167624 2.435341 5.714279 1.351418 3.294300 9.079089 6.458964 0.000000 3.588604 4.664093 4.370949 2.952676 2.976435 5.705160 1.966404 3.751994 8.891162 6.138495 0.963718 0.000000 3.338582 3.351326 2.617215 3.618017 4.756033 0.988907 5.453211 9.646971 3.187890 3.097193 6.470247 6.367974 0.000000 4.148509 4.322641 3.236838 4.308381 5.506349 1.660591 6.132718 10.311364 2.241289 3.736284 7.066518 6.903386 1.010458 0.000000 4.155859 5.014067 5.081463 3.930868 3.048744 6.581774 2.030534 2.355029 10.022582 7.088246 0.989744 1.586931 7.326512 7.971576 0.000000 3.188054 3.136643 2.888181 3.131803 4.692442 1.642202 5.284015 9.343668 3.852851 2.092649 6.208207 6.002777 1.046445 1.724243 7.022217 0.000000 5.556432 5.854836 4.505395 5.614741 6.828078 3.090003 7.375336 11.489591 0.963961 4.986040 8.203509 7.976744 2.564318 1.555143 9.151614 3.154957 0.000000 5.981085 6.434300 4.947278 5.865273 7.201839 3.706872 7.629411 11.617973 1.557258 5.396089 8.325527 8.015078 3.261124 2.277343 9.291003 3.691552 0.963518 0.000000 5.595592 6.237108 6.623625 5.414409 4.412063 8.122821 3.531245 0.963397 11.643288 8.351268 2.659535 3.116033 8.853379 9.552637 1.670318 8.506418 10.780310 10.940686 0.000000 5.925200 6.380227 7.076008 5.745426 4.815917 8.510216 4.047382 1.549019 12.101197 8.433513 3.351302 3.755921 9.193745 9.952572 2.389990 8.786219 11.248753 11.453237 0.963135 0.000000 3.359928 3.271759 3.609914 2.788674 4.807310 2.886751 5.200638 8.918729 5.060287 0.964718 5.935649 5.586277 2.495960 3.071963 6.655762 1.454904 4.316923 4.660072 8.037469 8.226791 0.000000 2.714986 2.827458 3.239144 1.906379 4.055106 3.000404 4.338413 7.957055 5.691449 1.562384 5.006934 4.645899 2.926581 3.581859 5.704295 2.005519 4.877266 5.164075 7.076906 7.276702 0.973473 0.000000 2.115039 2.875706 2.464371 3.151601 0.965133 4.073107 1.710937 5.422712 7.638860 5.966492 2.949661 3.616237 4.996253 5.691325 3.527194 5.125584 6.942550 7.347718 4.810068 5.274616 5.467191 4.801584 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:.234,-.0114,.6484;-.0994,.8704,1.6352;-.7243,-1.0667,.5894;.3337,.6157,-.6039;1.5852,-.6446,.9129;-2.3161,-.5593,.565;2.3077,-.6619,.1051;6.4824,-.4982,-.6452;-5.8403,-1.3491,-.465;-2.1373,2.8902,-.2944;3.204,-.6896,-.9059;2.8978,-.3108,-1.7375;-3.0944,.0255,.3911;-3.8163,-.4438,-.1376;4.1321,-.3866,-.7429;-2.7377,.8992,-.0611;-4.9858,-1.1614,-.8697;-5.0427,-1.3999,-1.8015;5.7175,.0587,-.4637;6.0485,.8734,-.0707;-2.073,2.0206,-.7071;-1.1271,1.8212,-.8213;1.5619,-1.4668,1.4179; 1.7018789 0.2976942 0.2919417 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= 299 299 299 299 299 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= 3.20D-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= 296 295 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 -2.15213115e-01 3.08924294e-01 -9.19121490e-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 0.004202541 -0.001618293 -0.004382306 -0.005966098 -0.005191797 0.001399374 -0.001902118 0.003821111 -0.003196097 0.001272388 0.002111826 0.008085556 0.001108258 -0.000255168 -0.001995396 -0.000619701 0.000373960 -0.000286140 -0.002528910 0.000018420 -0.000176350 0.003675576 -0.001322011 -0.000017413 -0.001814653 0.002156016 -0.002059546 -0.001208226 -0.002637637 0.000703594 0.002425210 -0.000298262 0.000843570 0.000854743 0.001874609 0.000890818 0.000182286 0.000190986 -0.000627747 0.000467889 -0.001922730 -0.000503630 -0.000143295 0.001138131 -0.000452898 -0.000347615 0.000686749 -0.000672994 0.000615944 -0.001131508 -0.000481762 0.000044959 0.001788575 0.003039904 -0.000645760 0.002062493 -0.000942294 -0.002038041 -0.002804343 0.001567245 -0.000511502 0.000892921 -0.000816325 0.004081069 -0.000174072 0.000292135 -0.001204944 0.000240024 -0.000211298 0.008085556 0.002173219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.898487579556 -783.898487929689 -0.000000350132 -783.898487932278 -0.000000002590 -783.898487933097 -0.000000000819 -783.898487933240 -0.000000000143 -783.898487933 5 7.815356598119e+02 -3.128205248246e+03 9.223130627538e+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) PT11386S Wed Jun 28 10:11:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.924236 -0.325913 -0.371348 -0.401314 -0.803393 0.359643 0.610956 0.317719 0.322048 0.294625 -0.645791 0.303476 -0.601459 0.535544 0.487483 0.481475 -0.600346 0.315580 -0.604738 0.308530 -0.527520 0.303731 0.316775 1.00000 -24.78877 -24.78375 -24.76403 -19.33640 -19.31476 -19.30076 -19.29356 -19.28452 -19.27598 -7.00230 -1.34091 -1.30025 -1.28759 -1.24045 -1.21224 -1.18867 -1.18086 -1.17500 -1.16019 -0.75443 -0.74137 -0.74104 -0.72617 -0.71105 -0.70236 -0.70055 -0.68596 -0.66849 -0.63988 -0.63332 -0.59721 -0.58392 -0.56530 -0.56129 -0.55018 -0.54476 -0.53813 -0.52840 -0.52660 -0.52089 -0.49970 -0.49579 -0.49275 -0.48853 -0.48329 -0.46767 -0.13171 -0.12121 -0.10172 -0.09770 -0.07615 -0.06091 -0.04198 -0.03291 -0.02681 -0.01872 -0.01185 -0.00315 0.00530 0.00892 0.01919 0.02288 0.02739 0.03386 0.04334 0.04824 0.05282 0.06017 0.06652 0.06884 0.07446 0.07716 0.08410 0.08803 0.09698 0.10793 0.11118 0.12323 0.12625 0.13407 0.14185 0.14303 0.15633 0.15913 0.16202 0.16498 0.17330 0.18357 0.19321 0.20085 0.20633 0.21964 0.23377 0.25092 0.25549 0.26617 0.28515 0.29182 0.29391 0.33530 0.34311 0.35746 0.36140 0.36512 0.37250 0.38045 0.38575 0.39286 0.39500 0.40396 0.42262 0.43072 0.43720 0.46564 0.48082 0.48372 0.50125 0.51500 0.52394 0.60680 0.74180 0.75459 0.78871 0.79232 0.81105 0.81562 0.82622 0.83681 0.83841 0.84571 0.86318 0.87008 0.88429 0.89302 0.89849 0.91116 0.92891 0.95080 0.96706 1.01034 1.05956 1.08578 1.09653 1.11275 1.11783 1.13692 1.14434 1.15665 1.18142 1.19827 1.21796 1.22117 1.22375 1.23506 1.25330 1.27306 1.27906 1.28895 1.29788 1.30696 1.31135 1.31881 1.32419 1.33582 1.34366 1.35066 1.38442 1.39167 1.39592 1.42088 1.44386 1.47589 1.49386 1.50295 1.52202 1.55130 1.58198 1.60897 1.63528 1.68848 1.72377 1.76990 1.81208 1.82389 1.84462 1.85269 1.85873 1.88602 1.90575 1.91051 1.91800 1.93138 1.94832 1.98093 2.06592 2.08538 2.09563 2.14277 2.17207 2.19605 2.21308 2.21555 2.25639 2.26890 2.30815 2.36762 2.38958 2.43118 2.43795 2.44126 2.52730 2.54187 2.59060 2.61087 2.63319 2.67512 2.89979 2.92610 2.97392 2.98102 2.99454 2.99705 3.03197 3.06349 3.07139 3.08571 3.12604 3.13384 3.14955 3.16813 3.18429 3.19204 3.32354 3.47021 3.52824 3.53595 3.55156 3.56383 3.63884 3.64048 3.65827 3.66825 3.68231 3.68875 3.69605 3.70184 3.71360 3.72090 3.73592 3.74433 3.75423 3.76018 3.78226 3.84526 3.85375 3.96084 4.10921 4.13713 4.24005 4.51011 4.51857 4.77017 4.79314 4.81995 4.83521 4.87468 4.89248 5.14795 5.15972 5.20790 5.21681 5.33639 5.46448 5.46969 5.48361 5.53900 5.56535 5.67516 5.75155 6.15600 6.18113 6.24538 6.27112 6.30899 6.38597 6.42709 6.45053 6.47613 14.40121 49.68082 49.70646 49.72537 49.74333 49.74986 49.77555 66.69142 66.70404 66.71877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.852864 -0.267893 -0.377792 -0.419155 -0.713729 0.364714 0.594766 0.314755 0.327115 0.310332 -0.698873 0.310574 -0.611318 0.568696 0.498809 0.495947 -0.636793 0.324962 -0.626583 0.314332 -0.574859 0.323073 0.326056 1.00000 -9.95484167e-02 -4.13026618e-01 -1.14978183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2530 -1.0498 -2.9225 3.1156 60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080 73.1524 -31.6050 -41.5473 7.5099 5.9729 -0.8080 85.1441 29.9899 -17.9120 -22.7192 -59.9402 -73.5077 -6.7216 -19.1223 1.4347 -19.0508 1007.7822 -269.4362 -270.9540 492.5032 130.7951 -40.0814 -6.0545 34.3500 7.2615 -424.7873 -501.1481 -105.1579 122.3575 31.2992 33.7033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.8984879 8.348E-9 5.452E-6 28.0665562,-0.839001,-27.2275551,-38.7015197,-4.2698951,-1.5642217 C01 [X(B1F3H13O6)] 0.4530515 0.9481347 0.6310976 -0.000017980 0.000010329 -0.000005945 0.000003808 0.000002058 0.000001927 0.000013329 -0.000008320 0.000000319 -0.000000797 -0.000002626 0.000004928 0.000009539 -0.000002288 -0.000006178 -0.000016136 0.000000615 0.000008476 0.000009158 -0.000002510 0.000005221 -0.000000714 0.000006322 -0.000001911 -0.000000969 0.000002130 -0.000000960 -0.000002834 -0.000001987 -0.000001774 -0.000003132 0.000007181 0.000003996 -0.000001732 0.000000245 0.000000778 0.000005383 0.000003935 0.000001265 -0.000006466 0.000005025 -0.000008040 0.000003728 -0.000007206 -0.000005408 0.000005292 -0.000009562 -0.000001471 0.000003174 -0.000006461 0.000002052 -0.000000806 0.000002702 0.000000998 0.000002862 -0.000004152 0.000002038 -0.000004449 0.000000950 0.000001347 0.000000967 0.000002025 0.000000555 0.000003341 0.000001146 -0.000001628 -0.000004568 0.000000448 -0.000000584 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:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.518,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF108 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:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.5179,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; Optimization basicity/ CONF108 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/CONF108/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3647 1.4267 1.4041 1.5154 1.671 1.0839 0.9651 0.9889 1.3514 0.9634 0.964 0.9647 0.9637 0.9897 1.0105 1.0464 1.5551 1.6703 1.4549 0.9635 0.9631 0.9735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.1051 111.9423 111.2016 109.9418 107.2803 106.2008 114.575 118.0962 115.1997 113.1008 115.2633 119.4964 108.6487 112.308 107.543 113.9047 123.9797 107.7874 127.865 124.6117 107.0364 128.3076 118.3213 107.4332 109.7612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 4 12 2 1 22 4 12 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 158.7367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9267 183.513 181.3896 172.8986 180.4935 180.376 178.5019 177.5028 177.2145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 48.897 -74.8902 170.0414 -131.199 90.8342 108.3501 -29.6167 -9.1882 -147.155 147.0518 26.5194 -1.3142 131.1093 137.308 -90.2685 123.9708 -52.7351 -99.6679 83.6261 112.5422 -75.4208 -123.1748 48.8621 -118.0408 4.4048 118.9199 -118.6345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00035 0.00047 0.00072 0.00101 0.00125 0.00127 0.00260 0.00354 0.00403 0.00763 0.01008 0.01016 0.01370 0.01470 0.01493 0.01562 0.01871 0.02014 0.02224 0.02287 0.02366 0.02621 0.02891 0.02955 0.03093 0.03688 0.03892 0.04340 0.04772 0.04990 0.06418 0.07007 0.07917 0.07959 0.08192 0.08844 0.09603 0.10372 0.10392 0.10575 0.11221 0.13162 0.16357 0.18809 0.26191 0.27864 0.29596 0.30222 0.33677 0.39748 0.42161 0.43667 0.44942 0.48960 0.52894 0.53166 0.53368 0.53476 0.53532 0.53795 0.53966 0.86208 Angle between quadratic step and forces= 81.35 degrees. 1 2 3 0.00218141 0.00000161 0.00000000 0.00000065 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.57894 2.69607 2.65333 2.86370 3.15767 2.04834 1.82384 1.86876 2.55381 1.82056 1.82162 1.82305 1.82116 1.87035 1.90949 1.97750 2.93880 3.15644 2.74937 1.82078 1.82006 1.83960 1.92170 1.95376 1.94083 1.91885 1.87239 1.85355 1.99971 2.06117 2.01061 1.97398 2.01172 2.08561 1.89628 1.96014 1.87698 1.98801 2.16385 1.88125 2.23167 2.17488 1.86814 2.23939 2.06510 1.87506 1.91569 2.77048 3.14031 3.20291 3.16585 3.01765 3.15021 3.14815 3.11545 3.09801 3.09298 0.85341 -1.30708 2.96778 -2.28985 1.58536 1.89107 -0.51691 -0.16037 -2.56834 2.56654 0.46285 -0.02294 2.28829 2.39648 -1.57548 2.16370 -0.92040 -1.73953 1.45955 1.96423 -1.31634 -2.14981 0.85281 -2.06020 0.07688 2.07554 -2.07056 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00013 0.00005 0.00111 0.00020 -0.00000 -0.00011 -0.00037 -0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 0.00016 -0.00010 -0.00027 -0.00043 0.00001 -0.00000 0.00003 0.00008 -0.00017 0.00005 0.00007 -0.00007 0.00003 -0.00001 -0.00005 -0.00014 0.00006 -0.00011 -0.00014 0.00006 -0.00004 -0.00004 0.00016 0.00008 -0.00001 0.00000 -0.00015 0.00007 0.00005 -0.00029 -0.00001 -0.00007 -0.00053 -0.00011 -0.00022 0.00012 0.00015 -0.00013 0.00003 0.00014 0.00014 0.00004 -0.00060 -0.00049 -0.00053 0.00226 0.00241 0.00217 0.00232 0.00210 0.00225 0.00036 0.00042 -0.00048 -0.00069 -0.00073 -0.00094 -0.00094 -0.00015 -0.00120 -0.00040 -0.00095 -0.00022 -0.00102 -0.00029 0.00038 0.00011 0.00031 0.00004 0.00001 -0.00015 0.00013 0.00005 0.00111 0.00020 -0.00000 -0.00011 -0.00037 -0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 0.00016 -0.00010 -0.00027 -0.00043 0.00001 -0.00000 0.00003 0.00008 -0.00017 0.00005 0.00007 -0.00007 0.00003 -0.00001 -0.00005 -0.00014 0.00006 -0.00011 -0.00014 0.00006 -0.00004 -0.00004 0.00016 0.00008 -0.00001 0.00000 -0.00015 0.00007 0.00005 -0.00029 -0.00001 -0.00007 -0.00053 -0.00011 -0.00022 0.00012 0.00015 -0.00013 0.00003 0.00014 0.00014 0.00004 -0.00060 -0.00049 -0.00053 0.00226 0.00241 0.00217 0.00232 0.00210 0.00225 0.00036 0.00042 -0.00048 -0.00069 -0.00073 -0.00094 -0.00094 -0.00015 -0.00120 -0.00040 -0.00095 -0.00022 -0.00102 -0.00029 0.00038 0.00011 0.00031 0.00004 2.57895 2.69592 2.65346 2.86375 3.15878 2.04854 1.82383 1.86865 2.55345 1.82056 1.82163 1.82306 1.82117 1.87038 1.90951 1.97765 2.93870 3.15618 2.74895 1.82079 1.82006 1.83963 1.92178 1.95359 1.94088 1.91892 1.87233 1.85359 1.99970 2.06111 2.01047 1.97404 2.01161 2.08546 1.89634 1.96011 1.87694 1.98817 2.16393 1.88123 2.23167 2.17474 1.86821 2.23944 2.06481 1.87505 1.91562 2.76994 3.14021 3.20269 3.16596 3.01780 3.15007 3.14819 3.11558 3.09815 3.09301 0.85282 -1.30757 2.96725 -2.28760 1.58777 1.89323 -0.51459 -0.15827 -2.56609 2.56690 0.46327 -0.02341 2.28760 2.39575 -1.57642 2.16276 -0.92055 -1.74073 1.45915 1.96328 -1.31656 -2.15082 0.85252 -2.05983 0.07698 2.07585 -2.07052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.006804 0.002182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.870077e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 640.4770428437 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) -0.0190050969 0.000000 1.364716 0.000000 1.426699 2.288335 0.000000 1.404083 2.294764 2.318052 0.000000 1.515407 2.377976 2.369889 2.335640 0.000000 2.609693 2.846565 1.670965 3.125430 3.917721 0.000000 2.240213 3.237819 3.096990 2.455974 1.083935 4.647820 0.000000 6.399441 7.098882 7.333741 6.248964 5.141234 8.881617 4.244746 0.000000 6.318788 6.503449 5.231202 6.480575 7.585054 3.755626 8.196838 12.353407 0.000000 3.864107 3.457689 4.293565 3.372667 5.273418 3.559440 5.703953 9.268395 5.631521 0.000000 3.420059 4.450123 4.220143 3.167624 2.435341 5.714279 1.351418 3.294300 9.079089 6.458964 0.000000 3.588604 4.664093 4.370949 2.952676 2.976435 5.705160 1.966404 3.751994 8.891162 6.138495 0.963718 0.000000 3.338582 3.351326 2.617215 3.618017 4.756033 0.988907 5.453211 9.646971 3.187890 3.097193 6.470247 6.367974 0.000000 4.148509 4.322641 3.236838 4.308381 5.506349 1.660591 6.132718 10.311364 2.241289 3.736284 7.066518 6.903386 1.010458 0.000000 4.155859 5.014067 5.081463 3.930868 3.048744 6.581774 2.030534 2.355029 10.022582 7.088246 0.989744 1.586931 7.326512 7.971576 0.000000 3.188054 3.136643 2.888181 3.131803 4.692442 1.642202 5.284015 9.343668 3.852851 2.092649 6.208207 6.002777 1.046445 1.724243 7.022217 0.000000 5.556432 5.854836 4.505395 5.614741 6.828078 3.090003 7.375336 11.489591 0.963961 4.986040 8.203509 7.976744 2.564318 1.555143 9.151614 3.154957 0.000000 5.981085 6.434300 4.947278 5.865273 7.201839 3.706872 7.629411 11.617973 1.557258 5.396089 8.325527 8.015078 3.261124 2.277343 9.291003 3.691552 0.963518 0.000000 5.595592 6.237108 6.623625 5.414409 4.412063 8.122821 3.531245 0.963397 11.643288 8.351268 2.659535 3.116033 8.853379 9.552637 1.670318 8.506418 10.780310 10.940686 0.000000 5.925200 6.380227 7.076008 5.745426 4.815917 8.510216 4.047382 1.549019 12.101197 8.433513 3.351302 3.755921 9.193745 9.952572 2.389990 8.786219 11.248753 11.453237 0.963135 0.000000 3.359928 3.271759 3.609914 2.788674 4.807310 2.886751 5.200638 8.918729 5.060287 0.964718 5.935649 5.586277 2.495960 3.071963 6.655762 1.454904 4.316923 4.660072 8.037469 8.226791 0.000000 2.714986 2.827458 3.239144 1.906379 4.055106 3.000404 4.338413 7.957055 5.691449 1.562384 5.006934 4.645899 2.926581 3.581859 5.704295 2.005519 4.877266 5.164075 7.076906 7.276702 0.973473 0.000000 2.115039 2.875706 2.464371 3.151601 0.965133 4.073107 1.710937 5.422712 7.638860 5.966492 2.949661 3.616237 4.996253 5.691325 3.527194 5.125584 6.942550 7.347718 4.810068 5.274616 5.467191 4.801584 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:.234,-.0114,.6484;-.0994,.8704,1.6352;-.7243,-1.0667,.5894;.3337,.6157,-.6039;1.5852,-.6446,.9129;-2.3161,-.5593,.565;2.3077,-.6619,.1051;6.4824,-.4982,-.6452;-5.8403,-1.3491,-.465;-2.1373,2.8902,-.2944;3.204,-.6896,-.9059;2.8978,-.3108,-1.7375;-3.0944,.0255,.3911;-3.8163,-.4438,-.1376;4.1321,-.3866,-.7429;-2.7377,.8992,-.0611;-4.9858,-1.1614,-.8697;-5.0427,-1.3999,-1.8015;5.7175,.0587,-.4637;6.0485,.8734,-.0707;-2.073,2.0206,-.7071;-1.1271,1.8212,-.8213;1.5619,-1.4668,1.4179; 1.7018789 0.2976942 0.2919417 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= 3.20D-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= 296 295 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898487933266 -783.898487933 1 7.815356473063e+02 -3.128205248334e+03 9.223130753474e+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= 2.86D+01 1.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D+00 1.95D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.48D-02 1.47D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.98D-05 7.10D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-07 3.17D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-10 8.59D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.06D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.311 1.935 58.745 -0.652 -0.798 56.149 77.171 1.782 71.116 -1.494 -0.367 69.418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2556S Wed Jun 28 10:17:03 2023 -24.78877 -24.78375 -24.76404 -19.33640 -19.31476 -19.30076 -19.29356 -19.28452 -19.27598 -7.00230 -1.34091 -1.30025 -1.28759 -1.24045 -1.21224 -1.18867 -1.18086 -1.17500 -1.16019 -0.75443 -0.74137 -0.74104 -0.72617 -0.71105 -0.70236 -0.70055 -0.68596 -0.66849 -0.63988 -0.63332 -0.59721 -0.58392 -0.56530 -0.56129 -0.55018 -0.54476 -0.53813 -0.52840 -0.52660 -0.52089 -0.49970 -0.49579 -0.49275 -0.48853 -0.48329 -0.46767 -0.13171 -0.12121 -0.10172 -0.09770 -0.07615 -0.06091 -0.04198 -0.03291 -0.02681 -0.01872 -0.01185 -0.00315 0.00530 0.00892 0.01919 0.02288 0.02739 0.03386 0.04334 0.04824 0.05282 0.06017 0.06652 0.06884 0.07446 0.07716 0.08410 0.08803 0.09698 0.10793 0.11118 0.12323 0.12625 0.13407 0.14185 0.14303 0.15633 0.15913 0.16202 0.16498 0.17330 0.18357 0.19321 0.20085 0.20633 0.21964 0.23377 0.25092 0.25549 0.26617 0.28515 0.29182 0.29391 0.33530 0.34311 0.35746 0.36140 0.36512 0.37250 0.38045 0.38575 0.39286 0.39500 0.40396 0.42262 0.43072 0.43720 0.46564 0.48082 0.48372 0.50125 0.51500 0.52394 0.60680 0.74180 0.75459 0.78871 0.79232 0.81105 0.81562 0.82622 0.83681 0.83841 0.84571 0.86318 0.87008 0.88430 0.89302 0.89849 0.91116 0.92891 0.95080 0.96706 1.01034 1.05956 1.08578 1.09653 1.11275 1.11783 1.13692 1.14434 1.15665 1.18142 1.19827 1.21796 1.22117 1.22375 1.23506 1.25330 1.27306 1.27906 1.28895 1.29788 1.30696 1.31135 1.31881 1.32419 1.33582 1.34366 1.35066 1.38442 1.39167 1.39592 1.42088 1.44386 1.47589 1.49386 1.50295 1.52202 1.55130 1.58198 1.60897 1.63528 1.68848 1.72377 1.76990 1.81208 1.82389 1.84462 1.85269 1.85873 1.88602 1.90575 1.91051 1.91800 1.93138 1.94832 1.98093 2.06592 2.08538 2.09563 2.14277 2.17207 2.19605 2.21308 2.21555 2.25639 2.26890 2.30815 2.36762 2.38958 2.43118 2.43795 2.44126 2.52730 2.54187 2.59060 2.61087 2.63319 2.67512 2.89979 2.92610 2.97392 2.98102 2.99454 2.99705 3.03197 3.06349 3.07139 3.08571 3.12604 3.13384 3.14956 3.16813 3.18429 3.19204 3.32354 3.47021 3.52824 3.53595 3.55156 3.56383 3.63884 3.64048 3.65827 3.66825 3.68231 3.68875 3.69605 3.70184 3.71360 3.72090 3.73592 3.74433 3.75423 3.76018 3.78226 3.84526 3.85375 3.96084 4.10921 4.13713 4.24005 4.51011 4.51857 4.77017 4.79314 4.81995 4.83521 4.87468 4.89248 5.14795 5.15972 5.20790 5.21681 5.33639 5.46448 5.46969 5.48361 5.53900 5.56535 5.67516 5.75155 6.15600 6.18113 6.24538 6.27112 6.30899 6.38597 6.42709 6.45053 6.47613 14.40121 49.68082 49.70646 49.72538 49.74333 49.74986 49.77555 66.69142 66.70404 66.71877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.852864 -0.267893 -0.377791 -0.419155 -0.713730 0.364713 0.594766 0.314755 0.327115 0.310332 -0.698873 0.310574 -0.611318 0.568696 0.498809 0.495947 -0.636793 0.324962 -0.626583 0.314332 -0.574858 0.323072 0.326056 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.852864 -0.267893 -0.377791 -0.419155 0.207093 0.110510 0.818038 0.015284 0.002504 0.058546 1.00000 -9.95498955e-02 -4.13028576e-01 -1.14978279e+00 7.43111592e+01 1.93532289e+00 5.87446789e+01 -6.52056617e-01 -7.98494937e-01 5.61493537e+01 -2.5383 -1.5460 -0.0008 -0.0006 0.0010 1.5049 5.7184 18.3925 26.1050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.8984879 5.804E-9 5.49E-6 0.1716033 0.1920521 -783.7064358 -783.7054916 -783.7810051 28.0665579,-0.8390099,-27.227548,-38.7015117,-4.2698933,-1.5642244 C01 [X(B1F3H13O6)] 0.4530512 0.9481373 0.6310971 2.1920999 -0.0872446 -0.0374105 -0.1954238 1.8220309 0.0415514 -0.1655412 -0.0049304 1.7124974 -0.800897 -0.2313441 -0.0401664 -0.2375717 -0.7231957 -0.078173 -0.0045454 -0.0620613 -0.4589957 -0.8699303 0.3210846 0.0410897 0.3832735 -0.9241984 0.1384343 -0.0143551 0.1738683 -0.5329707 -0.6851 0.0425638 -0.0062006 0.0252205 -0.4413887 -0.0792028 0.0630648 -0.0831265 -0.9982318 -1.5663488 0.1958367 -0.1118263 0.1582059 -0.5234868 -0.1115965 -0.1389052 -0.0636573 -0.7481811 0.8510876 -0.2505869 -0.1827869 -0.1711111 0.3484076 0.0788989 -0.2388548 0.1198224 0.4291224 1.4692267 -0.0916264 0.6174502 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.518,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.5179,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF108 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 46 640.4770428437 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) -0.0190050969 0.000000 1.364716 0.000000 1.426699 2.288335 0.000000 1.404083 2.294764 2.318052 0.000000 1.515407 2.377976 2.369889 2.335640 0.000000 2.609693 2.846565 1.670965 3.125430 3.917721 0.000000 2.240213 3.237819 3.096990 2.455974 1.083935 4.647820 0.000000 6.399441 7.098882 7.333741 6.248964 5.141234 8.881617 4.244746 0.000000 6.318788 6.503449 5.231202 6.480575 7.585054 3.755626 8.196838 12.353407 0.000000 3.864107 3.457689 4.293565 3.372667 5.273418 3.559440 5.703953 9.268395 5.631521 0.000000 3.420059 4.450123 4.220143 3.167624 2.435341 5.714279 1.351418 3.294300 9.079089 6.458964 0.000000 3.588604 4.664093 4.370949 2.952676 2.976435 5.705160 1.966404 3.751994 8.891162 6.138495 0.963718 0.000000 3.338582 3.351326 2.617215 3.618017 4.756033 0.988907 5.453211 9.646971 3.187890 3.097193 6.470247 6.367974 0.000000 4.148509 4.322641 3.236838 4.308381 5.506349 1.660591 6.132718 10.311364 2.241289 3.736284 7.066518 6.903386 1.010458 0.000000 4.155859 5.014067 5.081463 3.930868 3.048744 6.581774 2.030534 2.355029 10.022582 7.088246 0.989744 1.586931 7.326512 7.971576 0.000000 3.188054 3.136643 2.888181 3.131803 4.692442 1.642202 5.284015 9.343668 3.852851 2.092649 6.208207 6.002777 1.046445 1.724243 7.022217 0.000000 5.556432 5.854836 4.505395 5.614741 6.828078 3.090003 7.375336 11.489591 0.963961 4.986040 8.203509 7.976744 2.564318 1.555143 9.151614 3.154957 0.000000 5.981085 6.434300 4.947278 5.865273 7.201839 3.706872 7.629411 11.617973 1.557258 5.396089 8.325527 8.015078 3.261124 2.277343 9.291003 3.691552 0.963518 0.000000 5.595592 6.237108 6.623625 5.414409 4.412063 8.122821 3.531245 0.963397 11.643288 8.351268 2.659535 3.116033 8.853379 9.552637 1.670318 8.506418 10.780310 10.940686 0.000000 5.925200 6.380227 7.076008 5.745426 4.815917 8.510216 4.047382 1.549019 12.101197 8.433513 3.351302 3.755921 9.193745 9.952572 2.389990 8.786219 11.248753 11.453237 0.963135 0.000000 3.359928 3.271759 3.609914 2.788674 4.807310 2.886751 5.200638 8.918729 5.060287 0.964718 5.935649 5.586277 2.495960 3.071963 6.655762 1.454904 4.316923 4.660072 8.037469 8.226791 0.000000 2.714986 2.827458 3.239144 1.906379 4.055106 3.000404 4.338413 7.957055 5.691449 1.562384 5.006934 4.645899 2.926581 3.581859 5.704295 2.005519 4.877266 5.164075 7.076906 7.276702 0.973473 0.000000 2.115039 2.875706 2.464371 3.151601 0.965133 4.073107 1.710937 5.422712 7.638860 5.966492 2.949661 3.616237 4.996253 5.691325 3.527194 5.125584 6.942550 7.347718 4.810068 5.274616 5.467191 4.801584 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:.234,-.0114,.6484;-.0994,.8704,1.6352;-.7243,-1.0667,.5894;.3337,.6157,-.6039;1.5852,-.6446,.9129;-2.3161,-.5593,.565;2.3077,-.6619,.1051;6.4824,-.4982,-.6452;-5.8403,-1.3491,-.465;-2.1373,2.8902,-.2944;3.204,-.6896,-.9059;2.8978,-.3108,-1.7375;-3.0944,.0255,.3911;-3.8163,-.4438,-.1376;4.1321,-.3866,-.7429;-2.7377,.8992,-.0611;-4.9858,-1.1614,-.8697;-5.0427,-1.3999,-1.8015;5.7175,.0587,-.4637;6.0485,.8734,-.0707;-2.073,2.0206,-.7071;-1.1271,1.8212,-.8213;1.5619,-1.4668,1.4179; 1.7018789 0.2976942 0.2919417 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= 3.20D-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= 296 295 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898487933238 -783.898487933 1 7.815356669239e+02 -3.128205256200e+03 9.223130635964e+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. PT51.500S Wed Jun 28 10:17:11 2023 -24.78877 -24.78375 -24.76403 -19.33640 -19.31476 -19.30076 -19.29356 -19.28452 -19.27598 -7.00230 -1.34091 -1.30025 -1.28759 -1.24046 -1.21224 -1.18867 -1.18086 -1.17500 -1.16019 -0.75443 -0.74137 -0.74104 -0.72617 -0.71105 -0.70236 -0.70055 -0.68596 -0.66849 -0.63988 -0.63332 -0.59721 -0.58392 -0.56530 -0.56129 -0.55018 -0.54476 -0.53813 -0.52840 -0.52660 -0.52089 -0.49970 -0.49579 -0.49275 -0.48853 -0.48329 -0.46767 -0.13171 -0.12121 -0.10172 -0.09770 -0.07615 -0.06091 -0.04198 -0.03291 -0.02681 -0.01872 -0.01185 -0.00315 0.00530 0.00892 0.01919 0.02288 0.02739 0.03386 0.04334 0.04824 0.05282 0.06017 0.06652 0.06884 0.07446 0.07716 0.08410 0.08803 0.09698 0.10793 0.11118 0.12323 0.12625 0.13407 0.14185 0.14303 0.15633 0.15913 0.16202 0.16498 0.17330 0.18357 0.19321 0.20085 0.20633 0.21964 0.23377 0.25092 0.25549 0.26617 0.28515 0.29182 0.29391 0.33530 0.34311 0.35746 0.36140 0.36512 0.37250 0.38045 0.38575 0.39286 0.39500 0.40396 0.42262 0.43072 0.43720 0.46564 0.48082 0.48371 0.50125 0.51500 0.52394 0.60680 0.74180 0.75459 0.78871 0.79232 0.81105 0.81562 0.82622 0.83681 0.83841 0.84571 0.86318 0.87008 0.88429 0.89302 0.89849 0.91116 0.92891 0.95080 0.96706 1.01034 1.05956 1.08578 1.09653 1.11275 1.11783 1.13692 1.14434 1.15665 1.18142 1.19827 1.21795 1.22117 1.22375 1.23506 1.25330 1.27306 1.27906 1.28895 1.29788 1.30696 1.31135 1.31881 1.32419 1.33582 1.34366 1.35066 1.38442 1.39167 1.39592 1.42088 1.44386 1.47589 1.49386 1.50295 1.52202 1.55130 1.58198 1.60897 1.63528 1.68848 1.72377 1.76990 1.81208 1.82389 1.84462 1.85269 1.85873 1.88602 1.90575 1.91051 1.91800 1.93138 1.94832 1.98093 2.06592 2.08538 2.09563 2.14277 2.17207 2.19605 2.21308 2.21555 2.25639 2.26890 2.30815 2.36762 2.38958 2.43118 2.43795 2.44126 2.52730 2.54187 2.59060 2.61087 2.63319 2.67512 2.89979 2.92610 2.97392 2.98102 2.99454 2.99705 3.03197 3.06349 3.07139 3.08571 3.12604 3.13383 3.14955 3.16813 3.18429 3.19204 3.32354 3.47021 3.52824 3.53595 3.55156 3.56383 3.63884 3.64048 3.65827 3.66825 3.68231 3.68875 3.69605 3.70184 3.71360 3.72090 3.73592 3.74433 3.75423 3.76018 3.78226 3.84526 3.85375 3.96084 4.10921 4.13713 4.24005 4.51011 4.51857 4.77017 4.79314 4.81995 4.83521 4.87468 4.89248 5.14795 5.15972 5.20790 5.21681 5.33639 5.46448 5.46969 5.48361 5.53900 5.56535 5.67516 5.75155 6.15599 6.18113 6.24538 6.27112 6.30899 6.38597 6.42709 6.45053 6.47613 14.40121 49.68082 49.70646 49.72537 49.74333 49.74986 49.77555 66.69142 66.70404 66.71877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.852864 -0.267892 -0.377793 -0.419154 -0.713728 0.364714 0.594766 0.314755 0.327115 0.310333 -0.698873 0.310574 -0.611318 0.568696 0.498809 0.495947 -0.636793 0.324962 -0.626584 0.314332 -0.574860 0.323073 0.326056 1.00000 -0.2530 -1.0498 -2.9225 3.1156 60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080 73.1524 -31.6050 -41.5473 7.5099 5.9729 -0.8080 85.1441 29.9899 -17.9120 -22.7192 -59.9402 -73.5077 -6.7216 -19.1223 1.4347 -19.0508 1007.7834 -269.4361 -270.9540 492.5033 130.7951 -40.0814 -6.0545 34.3500 7.2615 -424.7872 -501.1480 -105.1579 122.3576 31.2992 33.7033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF108 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.8984879 RMSD=9.157e-09 Dipole=0.4530516,0.948133,0.6310981 Quadrupole=28.0665561,-0.8389965,-27.2275596,-38.701521,-4.2698945,-1.5642209 PG=C01 [X(B1F3H13O6)] 0 -0.0319138089 -0.451143864 -0.4922458265 0 -0.9756804553 -1.4180125221 -0.684386318 0 -0.4609189372 0.7764529186 -1.0791277564 0 0.251458638 -0.2577577824 0.8692798141 0 1.2810618255 -0.8288981477 -1.1478796646 0 -2.0186248231 1.2306059904 -0.6798519628 0 2.1883110928 -0.7416610238 -0.5611909832 0 6.0071189899 -2.5179500839 -0.0326345851 0 -4.4422700115 4.0675305077 -0.2526146851 0 -2.8235537213 -0.7556558198 2.1620604496 0 3.3190159589 -0.6243794496 0.1696191718 0 3.1975891936 -0.2859184624 1.0637399923 0 -2.8474463922 1.3092969719 -0.1461861638 0 -3.1246267282 2.271080947 -0.007741078 0 3.9594590139 -1.3783348671 0.2008783188 0 -2.7014909558 0.7778183928 0.7433505181 0 -3.6314828272 3.7331012282 0.1473872228 0 -3.2785227265 4.4239110716 0.7188476936 0 5.0796051872 -2.6173592099 0.2081353952 0 4.9381814415 -3.5488961089 0.4078011433 0 -2.3124461005 0.0283962505 1.9281532519 0 -1.3802244733 -0.2422741494 1.8550038102 0 1.3880464246 -0.5259724243 -2.0579741604 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:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.5179,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; 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/ CONF108 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 46 640.4770428437 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) -0.0190050969 0.000000 1.364716 0.000000 1.426699 2.288335 0.000000 1.404083 2.294764 2.318052 0.000000 1.515407 2.377976 2.369889 2.335640 0.000000 2.609693 2.846565 1.670965 3.125430 3.917721 0.000000 2.240213 3.237819 3.096990 2.455974 1.083935 4.647820 0.000000 6.399441 7.098882 7.333741 6.248964 5.141234 8.881617 4.244746 0.000000 6.318788 6.503449 5.231202 6.480575 7.585054 3.755626 8.196838 12.353407 0.000000 3.864107 3.457689 4.293565 3.372667 5.273418 3.559440 5.703953 9.268395 5.631521 0.000000 3.420059 4.450123 4.220143 3.167624 2.435341 5.714279 1.351418 3.294300 9.079089 6.458964 0.000000 3.588604 4.664093 4.370949 2.952676 2.976435 5.705160 1.966404 3.751994 8.891162 6.138495 0.963718 0.000000 3.338582 3.351326 2.617215 3.618017 4.756033 0.988907 5.453211 9.646971 3.187890 3.097193 6.470247 6.367974 0.000000 4.148509 4.322641 3.236838 4.308381 5.506349 1.660591 6.132718 10.311364 2.241289 3.736284 7.066518 6.903386 1.010458 0.000000 4.155859 5.014067 5.081463 3.930868 3.048744 6.581774 2.030534 2.355029 10.022582 7.088246 0.989744 1.586931 7.326512 7.971576 0.000000 3.188054 3.136643 2.888181 3.131803 4.692442 1.642202 5.284015 9.343668 3.852851 2.092649 6.208207 6.002777 1.046445 1.724243 7.022217 0.000000 5.556432 5.854836 4.505395 5.614741 6.828078 3.090003 7.375336 11.489591 0.963961 4.986040 8.203509 7.976744 2.564318 1.555143 9.151614 3.154957 0.000000 5.981085 6.434300 4.947278 5.865273 7.201839 3.706872 7.629411 11.617973 1.557258 5.396089 8.325527 8.015078 3.261124 2.277343 9.291003 3.691552 0.963518 0.000000 5.595592 6.237108 6.623625 5.414409 4.412063 8.122821 3.531245 0.963397 11.643288 8.351268 2.659535 3.116033 8.853379 9.552637 1.670318 8.506418 10.780310 10.940686 0.000000 5.925200 6.380227 7.076008 5.745426 4.815917 8.510216 4.047382 1.549019 12.101197 8.433513 3.351302 3.755921 9.193745 9.952572 2.389990 8.786219 11.248753 11.453237 0.963135 0.000000 3.359928 3.271759 3.609914 2.788674 4.807310 2.886751 5.200638 8.918729 5.060287 0.964718 5.935649 5.586277 2.495960 3.071963 6.655762 1.454904 4.316923 4.660072 8.037469 8.226791 0.000000 2.714986 2.827458 3.239144 1.906379 4.055106 3.000404 4.338413 7.957055 5.691449 1.562384 5.006934 4.645899 2.926581 3.581859 5.704295 2.005519 4.877266 5.164075 7.076906 7.276702 0.973473 0.000000 2.115039 2.875706 2.464371 3.151601 0.965133 4.073107 1.710937 5.422712 7.638860 5.966492 2.949661 3.616237 4.996253 5.691325 3.527194 5.125584 6.942550 7.347718 4.810068 5.274616 5.467191 4.801584 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:.234,-.0114,.6484;-.0994,.8704,1.6352;-.7243,-1.0667,.5894;.3337,.6157,-.6039;1.5852,-.6446,.9129;-2.3161,-.5593,.565;2.3077,-.6619,.1051;6.4824,-.4982,-.6452;-5.8403,-1.3491,-.465;-2.1373,2.8902,-.2944;3.204,-.6896,-.9059;2.8978,-.3108,-1.7375;-3.0944,.0255,.3911;-3.8163,-.4438,-.1376;4.1321,-.3866,-.7429;-2.7377,.8992,-.0611;-4.9858,-1.1614,-.8697;-5.0427,-1.3999,-1.8015;5.7175,.0587,-.4637;6.0485,.8734,-.0707;-2.073,2.0206,-.7071;-1.1271,1.8212,-.8213;1.5619,-1.4668,1.4179; 1.7018789 0.2976942 0.2919417 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= 3.20D-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= 296 295 296 296 296 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898487933238 -783.898487933 1 7.815356669239e+02 -3.128205256200e+03 9.223130635964e+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. PT731.200S Wed Jun 28 10:18:55 2023 -24.78877 -24.78375 -24.76403 -19.33640 -19.31476 -19.30076 -19.29356 -19.28452 -19.27598 -7.00230 -1.34091 -1.30025 -1.28759 -1.24046 -1.21224 -1.18867 -1.18086 -1.17500 -1.16019 -0.75443 -0.74137 -0.74104 -0.72617 -0.71105 -0.70236 -0.70055 -0.68596 -0.66849 -0.63988 -0.63332 -0.59721 -0.58392 -0.56530 -0.56129 -0.55018 -0.54476 -0.53813 -0.52840 -0.52660 -0.52089 -0.49970 -0.49579 -0.49275 -0.48853 -0.48329 -0.46767 -0.13171 -0.12121 -0.10172 -0.09770 -0.07615 -0.06091 -0.04198 -0.03291 -0.02681 -0.01872 -0.01185 -0.00315 0.00530 0.00892 0.01919 0.02288 0.02739 0.03386 0.04334 0.04824 0.05282 0.06017 0.06652 0.06884 0.07446 0.07716 0.08410 0.08803 0.09698 0.10793 0.11118 0.12323 0.12625 0.13407 0.14185 0.14303 0.15633 0.15913 0.16202 0.16498 0.17330 0.18357 0.19321 0.20085 0.20633 0.21964 0.23377 0.25092 0.25549 0.26617 0.28515 0.29182 0.29391 0.33530 0.34311 0.35746 0.36140 0.36512 0.37250 0.38045 0.38575 0.39286 0.39500 0.40396 0.42262 0.43072 0.43720 0.46564 0.48082 0.48371 0.50125 0.51500 0.52394 0.60680 0.74180 0.75459 0.78871 0.79232 0.81105 0.81562 0.82622 0.83681 0.83841 0.84571 0.86318 0.87008 0.88429 0.89302 0.89849 0.91116 0.92891 0.95080 0.96706 1.01034 1.05956 1.08578 1.09653 1.11275 1.11783 1.13692 1.14434 1.15665 1.18142 1.19827 1.21795 1.22117 1.22375 1.23506 1.25330 1.27306 1.27906 1.28895 1.29788 1.30696 1.31135 1.31881 1.32419 1.33582 1.34366 1.35066 1.38442 1.39167 1.39592 1.42088 1.44386 1.47589 1.49386 1.50295 1.52202 1.55130 1.58198 1.60897 1.63528 1.68848 1.72377 1.76990 1.81208 1.82389 1.84462 1.85269 1.85873 1.88602 1.90575 1.91051 1.91800 1.93138 1.94832 1.98093 2.06592 2.08538 2.09563 2.14277 2.17207 2.19605 2.21308 2.21555 2.25639 2.26890 2.30815 2.36762 2.38958 2.43118 2.43795 2.44126 2.52730 2.54187 2.59060 2.61087 2.63319 2.67512 2.89979 2.92610 2.97392 2.98102 2.99454 2.99705 3.03197 3.06349 3.07139 3.08571 3.12604 3.13383 3.14955 3.16813 3.18429 3.19204 3.32354 3.47021 3.52824 3.53595 3.55156 3.56383 3.63884 3.64048 3.65827 3.66825 3.68231 3.68875 3.69605 3.70184 3.71360 3.72090 3.73592 3.74433 3.75423 3.76018 3.78226 3.84526 3.85375 3.96084 4.10921 4.13713 4.24005 4.51011 4.51857 4.77017 4.79314 4.81995 4.83521 4.87468 4.89248 5.14795 5.15972 5.20790 5.21681 5.33639 5.46448 5.46969 5.48361 5.53900 5.56535 5.67516 5.75155 6.15599 6.18113 6.24538 6.27112 6.30899 6.38597 6.42709 6.45053 6.47613 14.40121 49.68082 49.70646 49.72537 49.74333 49.74986 49.77555 66.69142 66.70404 66.71877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.852864 -0.267892 -0.377793 -0.419154 -0.713728 0.364714 0.594766 0.314755 0.327115 0.310333 -0.698873 0.310574 -0.611318 0.568696 0.498809 0.495947 -0.636793 0.324962 -0.626584 0.314332 -0.574860 0.323073 0.326056 1.00000 -0.2530 -1.0498 -2.9225 3.1156 60.1884 -44.5690 -54.5113 7.5099 5.9729 -0.8080 73.1524 -31.6050 -41.5473 7.5099 5.9729 -0.8080 85.1441 29.9899 -17.9120 -22.7192 -59.9402 -73.5077 -6.7216 -19.1223 1.4347 -19.0508 1007.7834 -269.4361 -270.9540 492.5033 130.7951 -40.0814 -6.0545 34.3500 7.2615 -424.7872 -501.1480 -105.1579 122.3576 31.2992 33.7033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF108 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.8984879 RMSD=9.157e-09 Dipole=0.4530516,0.948133,0.6310981 Quadrupole=28.0665561,-0.8389965,-27.2275596,-38.701521,-4.2698945,-1.5642209 PG=C01 [X(B1F3H13O6)] 0 -0.0319138089 -0.451143864 -0.4922458265 0 -0.9756804553 -1.4180125221 -0.684386318 0 -0.4609189372 0.7764529186 -1.0791277564 0 0.251458638 -0.2577577824 0.8692798141 0 1.2810618255 -0.8288981477 -1.1478796646 0 -2.0186248231 1.2306059904 -0.6798519628 0 2.1883110928 -0.7416610238 -0.5611909832 0 6.0071189899 -2.5179500839 -0.0326345851 0 -4.4422700115 4.0675305077 -0.2526146851 0 -2.8235537213 -0.7556558198 2.1620604496 0 3.3190159589 -0.6243794496 0.1696191718 0 3.1975891936 -0.2859184624 1.0637399923 0 -2.8474463922 1.3092969719 -0.1461861638 0 -3.1246267282 2.271080947 -0.007741078 0 3.9594590139 -1.3783348671 0.2008783188 0 -2.7014909558 0.7778183928 0.7433505181 0 -3.6314828272 3.7331012282 0.1473872228 0 -3.2785227265 4.4239110716 0.7188476936 0 5.0796051872 -2.6173592099 0.2081353952 0 4.9381814415 -3.5488961089 0.4078011433 0 -2.3124461005 0.0283962505 1.9281532519 0 -1.3802244733 -0.2422741494 1.8550038102 0 1.3880464246 -0.5259724243 -2.0579741604 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:-.0319,-.4511,-.4922;-.9757,-1.418,-.6844;-.4609,.7765,-1.0791;.2515,-.2578,.8693;1.2811,-.8289,-1.1479;-2.0186,1.2306,-.6799;2.1883,-.7417,-.5612;6.0071,-2.5179,-.0326;-4.4423,4.0675,-.2526;-2.8236,-.7557,2.1621;3.319,-.6244,.1696;3.1976,-.2859,1.0637;-2.8474,1.3093,-.1462;-3.1246,2.2711,-.0077;3.9595,-1.3783,.2009;-2.7015,.7778,.7434;-3.6315,3.7331,.1474;-3.2785,4.4239,.7188;5.0796,-2.6174,.2081;4.9382,-3.5489,.4078;-2.3124,.0284,1.9282;-1.3802,-.2423,1.855;1.388,-.526,-2.058; 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/ CONF108 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 46 640.4770428437 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) -0.0190050969 0.000000 1.364716 0.000000 1.426699 2.288335 0.000000 1.404083 2.294764 2.318052 0.000000 1.515407 2.377976 2.369889 2.335640 0.000000 2.609693 2.846565 1.670965 3.125430 3.917721 0.000000 2.240213 3.237819 3.096990 2.455974 1.083935 4.647820 0.000000 6.399441 7.098882 7.333741 6.248964 5.141234 8.881617 4.244746 0.000000 6.318788 6.503449 5.231202 6.480575 7.585054 3.755626 8.196838 12.353407 0.000000 3.864107 3.457689 4.293565 3.372667 5.273418 3.559440 5.703953 9.268395 5.631521 0.000000 3.420059 4.450123 4.220143 3.167624 2.435341 5.714279 1.351418 3.294300 9.079089 6.458964 0.000000 3.588604 4.664093 4.370949 2.952676 2.976435 5.705160 1.966404 3.751994 8.891162 6.138495 0.963718 0.000000 3.338582 3.351326 2.617215 3.618017 4.756033 0.988907 5.453211 9.646971 3.187890 3.097193 6.470247 6.367974 0.000000 4.148509 4.322641 3.236838 4.308381 5.506349 1.660591 6.132718 10.311364 2.241289 3.736284 7.066518 6.903386 1.010458 0.000000 4.155859 5.014067 5.081463 3.930868 3.048744 6.581774 2.030534 2.355029 10.022582 7.088246 0.989744 1.586931 7.326512 7.971576 0.000000 3.188054 3.136643 2.888181 3.131803 4.692442 1.642202 5.284015 9.343668 3.852851 2.092649 6.208207 6.002777 1.046445 1.724243 7.022217 0.000000 5.556432 5.854836 4.505395 5.614741 6.828078 3.090003 7.375336 11.489591 0.963961 4.986040 8.203509 7.976744 2.564318 1.555143 9.151614 3.154957 0.000000 5.981085 6.434300 4.947278 5.865273 7.201839 3.706872 7.629411 11.617973 1.557258 5.396089 8.325527 8.015078 3.261124 2.277343 9.291003 3.691552 0.963518 0.000000 5.595592 6.237108 6.623625 5.414409 4.412063 8.122821 3.531245 0.963397 11.643288 8.351268 2.659535 3.116033 8.853379 9.552637 1.670318 8.506418 10.780310 10.940686 0.000000 5.925200 6.380227 7.076008 5.745426 4.815917 8.510216 4.047382 1.549019 12.101197 8.433513 3.351302 3.755921 9.193745 9.952572 2.389990 8.786219 11.248753 11.453237 0.963135 0.000000 3.359928 3.271759 3.609914 2.788674 4.807310 2.886751 5.200638 8.918729 5.060287 0.964718 5.935649 5.586277 2.495960 3.071963 6.655762 1.454904 4.316923 4.660072 8.037469 8.226791 0.000000 2.714986 2.827458 3.239144 1.906379 4.055106 3.000404 4.338413 7.957055 5.691449 1.562384 5.006934 4.645899 2.926581 3.581859 5.704295 2.005519 4.877266 5.164075 7.076906 7.276702 0.973473 0.000000 2.115039 2.875706 2.464371 3.151601 0.965133 4.073107 1.710937 5.422712 7.638860 5.966492 2.949661 3.616237 4.996253 5.691325 3.527194 5.125584 6.942550 7.347718 4.810068 5.274616 5.467191 4.801584 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:.234,-.0114,.6484;-.0994,.8704,1.6352;-.7243,-1.0667,.5894;.3337,.6157,-.6039;1.5852,-.6446,.9129;-2.3161,-.5593,.565;2.3077,-.6619,.1051;6.4824,-.4982,-.6452;-5.8403,-1.3491,-.465;-2.1373,2.8902,-.2944;3.204,-.6896,-.9059;2.8978,-.3108,-1.7375;-3.0944,.0255,.3911;-3.8163,-.4438,-.1376;4.1321,-.3866,-.7429;-2.7377,.8992,-.0611;-4.9858,-1.1614,-.8697;-5.0427,-1.3999,-1.8015;5.7175,.0587,-.4637;6.0485,.8734,-.0707;-2.073,2.0206,-.7071;-1.1271,1.8212,-.8213;1.5619,-1.4668,1.4179; 1.7018789 0.2976942 0.2919417 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= 6.13D-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= 533 533 533 533 533 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.903935974789 -783.940689836048 -0.036753861260 -783.940856199975 -0.000166363927 -783.941096768856 -0.000240568881 -783.941109211459 -0.000012442603 -783.941110212582 -0.000001001123 -783.941110266939 -0.000000054356 -783.941110276020 -0.000000009081 -783.941110276113 -0.000000000094 -783.941110276 9 7.814129433292e+02 -3.128327321072e+03 9.225152297197e+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. PT811.700S Wed Jun 28 10:20:37 2023 -24.78661 -24.78113 -24.76140 -19.33549 -19.31316 -19.30021 -19.29275 -19.28450 -19.27527 -6.99133 -1.33636 -1.29656 -1.28347 -1.23873 -1.21009 -1.18728 -1.17892 -1.17379 -1.15866 -0.75243 -0.73920 -0.73837 -0.72338 -0.70953 -0.70025 -0.69953 -0.68423 -0.66508 -0.63646 -0.62988 -0.59636 -0.58307 -0.56449 -0.55999 -0.54866 -0.54315 -0.53818 -0.52724 -0.52569 -0.51992 -0.49861 -0.49539 -0.49326 -0.48866 -0.48398 -0.46811 -0.13195 -0.12151 -0.10190 -0.09781 -0.07653 -0.06160 -0.04339 -0.03462 -0.02773 -0.01968 -0.01264 -0.00458 0.00318 0.00739 0.01686 0.02046 0.02617 0.03083 0.04030 0.04646 0.05036 0.05763 0.06289 0.06556 0.06897 0.07460 0.08263 0.08508 0.09235 0.10370 0.10694 0.11390 0.12194 0.12881 0.13803 0.14030 0.14715 0.15317 0.15512 0.16110 0.16813 0.17589 0.18254 0.18807 0.19820 0.21067 0.22428 0.23456 0.24683 0.25179 0.26055 0.26417 0.27650 0.30327 0.31787 0.32813 0.33480 0.34000 0.34865 0.35215 0.35612 0.35900 0.36735 0.37347 0.37903 0.38847 0.39225 0.41182 0.41422 0.42780 0.44538 0.44762 0.46460 0.46890 0.47784 0.48378 0.49771 0.50206 0.50656 0.51088 0.52572 0.55297 0.55636 0.56797 0.59278 0.59758 0.60597 0.62002 0.62128 0.62692 0.65828 0.67268 0.68670 0.69962 0.70151 0.70660 0.72218 0.74583 0.76020 0.76365 0.78064 0.78283 0.79775 0.80706 0.82167 0.82872 0.83123 0.84412 0.85327 0.85540 0.87123 0.88248 0.88672 0.89741 0.91121 0.91276 0.91646 0.94070 0.94858 0.95808 0.96961 0.97565 0.99105 1.00201 1.01125 1.01500 1.02641 1.03527 1.03838 1.04498 1.05158 1.05599 1.06122 1.07452 1.08251 1.09744 1.10125 1.11524 1.12488 1.13814 1.14678 1.15795 1.17054 1.18222 1.19660 1.20487 1.21591 1.22704 1.23188 1.23933 1.25664 1.26736 1.26947 1.27180 1.29048 1.30406 1.31170 1.32758 1.33013 1.34807 1.36087 1.36842 1.37169 1.38163 1.39274 1.40117 1.41102 1.42803 1.42935 1.44327 1.45817 1.46852 1.49508 1.51219 1.51892 1.52603 1.53141 1.53853 1.56468 1.58247 1.59938 1.62113 1.62215 1.65251 1.66249 1.67974 1.73427 1.74134 1.77351 1.79995 1.85901 1.87183 1.88878 1.94600 1.99114 2.05134 2.08205 2.09390 2.11136 2.11973 2.13346 2.14170 2.22219 2.32202 2.35556 2.43029 2.44671 2.48527 2.53277 2.55067 2.56367 2.59013 2.60459 2.61502 2.64238 2.65055 2.66947 2.68523 2.73240 2.74774 2.78535 2.80588 2.82627 2.86761 2.89844 2.91161 2.98114 2.99269 3.02277 3.05267 3.08755 3.10623 3.12005 3.12462 3.13639 3.14271 3.15826 3.17859 3.18993 3.20046 3.20579 3.21402 3.23353 3.23834 3.24797 3.27113 3.27933 3.29193 3.30920 3.32658 3.35831 3.37947 3.39078 3.40397 3.42414 3.47168 3.54419 3.56043 3.57327 3.64993 3.67320 3.67923 3.77917 3.79745 3.81021 3.82503 3.85262 3.85948 3.87195 3.87916 3.91898 3.92600 3.97361 4.00647 4.03221 4.06167 4.08530 4.11278 4.14487 4.16294 4.17970 4.19056 4.23210 4.40675 4.41512 4.44153 4.44760 4.48969 4.50757 4.51627 4.53326 4.54933 4.58439 4.59831 4.60316 4.61749 4.62507 4.64534 4.64867 4.65691 4.68024 4.70285 4.72002 4.75568 4.78333 4.79718 4.79860 4.81238 4.82743 4.82942 4.83822 4.84401 4.87128 4.90480 4.93579 4.95391 4.95838 4.98757 4.99008 5.01465 5.03636 5.05284 5.06558 5.07160 5.07940 5.08985 5.09171 5.10027 5.10683 5.12908 5.13989 5.15750 5.15977 5.19678 5.24076 5.25682 5.28090 5.30509 5.30989 5.31126 5.32777 5.33308 5.38308 5.40199 5.41253 5.43295 5.44088 5.45772 5.46399 5.47857 5.50327 5.54967 5.57121 5.57862 5.60011 5.62562 5.63468 5.64917 5.65049 5.70382 5.72893 5.79280 6.01890 6.26740 6.29805 6.33568 6.39532 6.42380 6.46843 6.51885 6.52355 6.52866 6.53088 6.55105 6.56455 6.57896 6.59479 6.61475 6.64767 6.66668 6.70735 6.74224 6.77845 6.78164 6.81807 6.82563 6.85165 6.85929 6.86250 6.87843 6.88134 6.90203 6.91777 6.95446 6.96609 7.03254 7.04202 7.12065 7.22401 7.24940 7.28471 7.33113 7.35606 7.53685 7.90755 7.91243 14.16669 14.17958 14.18943 14.20503 14.21905 14.23713 14.24499 14.25192 14.27303 14.27569 14.29686 14.30359 14.30472 14.31157 14.32230 14.35772 14.38015 14.45717 14.52123 14.52239 14.53271 14.53963 14.61316 14.67136 14.76623 14.81501 14.88604 14.90135 14.92602 14.95360 15.90033 19.21556 19.22316 19.22962 19.23071 19.26186 19.26875 19.28927 19.29802 19.33071 19.36340 19.37612 19.40794 19.47163 19.49719 19.52507 49.79187 49.83117 49.84960 49.87423 49.89201 49.98187 66.85547 66.93865 66.96544 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 1.129596 -0.343080 -0.457850 -0.401770 -0.797658 0.364807 0.643369 0.254148 0.257495 0.257490 -0.671096 0.253576 -0.661132 0.563338 0.485094 0.593264 -0.494792 0.252531 -0.501125 0.253155 -0.566617 0.322333 0.264926 1.00000 -0.3370 -1.0943 -2.8927 3.1111 59.0913 -44.3125 -54.0878 7.0056 5.7459 -0.8421 72.1943 -31.2095 -40.9848 7.0056 5.7459 -0.8421 80.1234 29.1892 -17.5668 -22.3241 -59.1358 -71.9240 -6.8997 -18.5485 1.3046 -18.0728 921.8526 -269.8060 -269.8239 475.6140 122.2884 -40.9725 -6.1153 34.0454 7.0661 -424.2240 -500.6273 -104.5255 119.6833 30.8386 32.3214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF108 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9411103 RMSD=8.121e-09 Dipole=0.4267673,0.9701755,0.6122054 Quadrupole=27.9457313,-1.117816,-26.8279153,-38.0518617,-4.3065438,-1.4960555 PG=C01 [X(B1F3H13O6)] 0 -0.0319138089 -0.451143864 -0.4922458265 0 -0.9756804553 -1.4180125221 -0.684386318 0 -0.4609189372 0.7764529186 -1.0791277564 0 0.251458638 -0.2577577824 0.8692798141 0 1.2810618255 -0.8288981477 -1.1478796646 0 -2.0186248231 1.2306059904 -0.6798519628 0 2.1883110928 -0.7416610238 -0.5611909832 0 6.0071189899 -2.5179500839 -0.0326345851 0 -4.4422700115 4.0675305077 -0.2526146851 0 -2.8235537213 -0.7556558198 2.1620604496 0 3.3190159589 -0.6243794496 0.1696191718 0 3.1975891936 -0.2859184624 1.0637399923 0 -2.8474463922 1.3092969719 -0.1461861638 0 -3.1246267282 2.271080947 -0.007741078 0 3.9594590139 -1.3783348671 0.2008783188 0 -2.7014909558 0.7778183928 0.7433505181 0 -3.6314828272 3.7331012282 0.1473872228 0 -3.2785227265 4.4239110716 0.7188476936 0 5.0796051872 -2.6173592099 0.2081353952 0 4.9381814415 -3.5488961089 0.4078011433 0 -2.3124461005 0.0283962505 1.9281532519 0 -1.3802244733 -0.2422741494 1.8550038102 0 1.3880464246 -0.5259724243 -2.0579741604