Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF24 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:-.4507,-.1738,.0072;-.8164,-1.2913,-.6962;.2644,-.4791,1.1595;.3469,.6753,-.8138;-1.6889,.5819,.3736;-2.7795,.1576,.1612;1.8763,.7166,-.8086;3.6888,-1.2576,1.5589;4.0277,3.4389,-1.643;-3.9223,-3.4495,-.1689;2.8672,.7258,-.6651;3.2254,1.6773,-.6889;-3.8664,-.293,-.0424;-3.8093,-1.2773,-.2849;3.0649,.2419,.2283;-4.3396,.1687,-.7439;3.7071,3.1192,-.7949;4.2516,3.5257,-.1159;3.1776,-.4432,1.5249;2.2845,-.657,1.825;-3.5887,-2.7311,-.7131;-2.6593,-2.9122,-.8869;-1.628,1.1101,1.1765; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141306/Gau-29762.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141306/" 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/ CONF24 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3701 1.3901 1.4252 1.4962 1.5299 1.1893 0.9629 1.1941 1.0013 0.9621 0.9614 0.9609 1.017 1.0351 1.524 1.0154 0.9639 1.5316 1.4708 0.9607 0.9661 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.5646 109.8501 108.4713 108.6899 109.4891 107.6575 125.0037 122.3379 115.3969 113.7407 110.714 107.9655 112.9719 110.8106 112.9631 108.5509 118.7764 107.0879 122.0335 117.7858 107.0281 107.8278 120.0842 107.2616 111.6005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.419 178.9951 174.9397 173.5206 179.1368 182.9357 183.6089 182.6145 181.4768 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -97.1425 26.4168 144.926 6.0794 151.9785 -117.1076 28.7914 124.8979 -89.203 -136.6206 -14.8613 12.6342 -109.4255 -133.1928 104.7475 -93.6163 127.9797 144.9327 6.5287 118.5218 -1.5614 -120.477 119.4398 114.8175 -11.4436 -122.3506 111.3883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 649.7278427075 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-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) 0.00031 0.00046 0.00114 0.00202 0.00215 0.00256 0.00492 0.00799 0.00901 0.01428 0.01682 0.01873 0.02019 0.02100 0.02148 0.02611 0.02809 0.02897 0.03431 0.03494 0.04252 0.04676 0.05036 0.06101 0.07009 0.07646 0.07799 0.10534 0.11187 0.11550 0.11780 0.12265 0.12621 0.13315 0.13845 0.14440 0.15023 0.15449 0.16000 0.16115 0.16854 0.18451 0.20742 0.24572 0.28108 0.31605 0.40276 0.41448 0.43158 0.44746 0.45326 0.47172 0.49606 0.54276 0.54677 0.54910 0.55071 0.55121 0.55268 0.55471 0.56748 0.80694 1.12387 -2.98603026e-08 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 2.61670 2.64709 2.68234 2.84542 3.07899 2.13400 1.82352 2.42133 1.87349 1.82114 1.82162 1.81943 1.91160 1.96610 2.93102 1.89450 1.82210 3.03413 2.76721 1.82094 1.83726 1.82721 1.95941 1.91578 1.91670 1.91812 1.87393 1.87774 2.19103 2.07555 1.98733 1.97738 1.95863 1.87838 1.98081 1.93656 2.04056 1.90711 2.17029 1.88184 2.22931 2.16711 1.89716 1.92049 2.23932 1.88663 1.91899 3.09845 2.86803 3.19442 2.91621 2.98188 3.11562 3.13541 3.17079 3.15801 3.18581 -1.47827 0.68484 2.71991 -0.44885 1.95277 -2.58383 -0.18220 1.63556 -2.24600 -2.43342 -0.30671 0.29684 -1.90514 -2.08699 1.99422 -1.96147 1.25808 2.16103 -0.90260 2.29994 0.03482 -1.84958 2.16848 2.36468 0.04259 -1.69824 2.26285 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00005 0.00004 0.00007 -0.00012 -0.00021 -0.00001 0.00022 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00005 0.00010 0.00001 -0.00001 -0.00001 0.00010 -0.00001 -0.00009 -0.00003 -0.00000 0.00003 -0.00006 0.00004 0.00010 0.00005 0.00002 -0.00003 0.00003 0.00010 -0.00013 -0.00002 -0.00002 -0.00005 0.00010 0.00014 0.00001 0.00018 -0.00008 0.00000 -0.00003 0.00007 0.00009 0.00004 0.00006 -0.00008 0.00004 0.00011 0.00007 0.00004 -0.00001 0.00036 0.00046 0.00045 0.00091 0.00118 0.00084 0.00111 0.00086 0.00114 -0.00033 -0.00030 -0.00033 -0.00029 -0.00066 -0.00062 0.00055 -0.00012 0.00053 -0.00015 0.00045 0.00009 0.00046 0.00009 -0.00024 -0.00010 -0.00034 -0.00020 -0.00003 0.00000 -0.00004 0.00008 0.00014 -0.00013 0.00000 0.00017 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00009 0.00007 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00003 0.00006 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00007 0.00001 -0.00010 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00004 -0.00002 0.00004 0.00020 0.00024 0.00018 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00007 -0.00000 0.00004 0.00006 0.00010 -0.00009 0.00033 -0.00003 0.00040 0.00003 -0.00007 -0.00004 -0.00013 0.00011 0.00002 0.00010 0.00001 -0.00006 -0.00005 0.00000 0.00014 0.00001 -0.00034 -0.00001 0.00039 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00005 -0.00004 -0.00000 0.00014 0.00016 0.00001 -0.00001 -0.00001 0.00011 0.00002 -0.00008 -0.00002 -0.00005 0.00002 -0.00004 0.00010 0.00004 0.00004 -0.00001 -0.00005 0.00001 0.00003 -0.00009 -0.00003 -0.00002 -0.00003 0.00006 0.00020 0.00000 0.00019 -0.00008 -0.00000 0.00004 0.00008 -0.00000 0.00001 0.00004 -0.00008 0.00002 0.00015 0.00011 0.00002 0.00003 0.00056 0.00070 0.00064 0.00092 0.00116 0.00087 0.00110 0.00091 0.00114 -0.00030 -0.00036 -0.00033 -0.00025 -0.00060 -0.00051 0.00046 0.00021 0.00050 0.00025 0.00048 0.00002 0.00042 -0.00005 -0.00014 -0.00008 -0.00025 -0.00019 2.61664 2.64704 2.68234 2.84556 3.07901 2.13365 1.82351 2.42171 1.87349 1.82114 1.82163 1.81943 1.91161 1.96604 2.93097 1.89446 1.82210 3.03427 2.76737 1.82095 1.83726 1.82720 1.95952 1.91580 1.91662 1.91810 1.87388 1.87776 2.19099 2.07565 1.98737 1.97742 1.95862 1.87833 1.98083 1.93659 2.04047 1.90708 2.17027 1.88181 2.22937 2.16731 1.89716 1.92069 2.23924 1.88663 1.91903 3.09853 2.86803 3.19443 2.91625 2.98181 3.11565 3.13557 3.17089 3.15803 3.18584 -1.47771 0.68554 2.72055 -0.44793 1.95393 -2.58296 -0.18110 1.63647 -2.24485 -2.43372 -0.30708 0.29651 -1.90539 -2.08758 1.99371 -1.96101 1.25829 2.16154 -0.90234 2.30042 0.03484 -1.84916 2.16844 2.36455 0.04250 -1.69849 2.26265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001647 0.000639 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.493019e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3847 1.4008 1.4194 1.5057 1.6293 1.1293 0.965 1.2813 0.9914 0.9637 0.964 0.9628 1.0116 1.0404 1.551 1.0025 0.9642 1.6056 1.4643 0.9636 0.9722 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.2657 109.7663 109.819 109.9004 107.3683 107.5865 125.537 118.9202 113.8656 113.2953 112.2212 107.6234 113.4921 110.9564 116.9154 109.2695 124.3484 107.8213 127.73 124.1662 108.6992 110.0361 128.3036 108.0961 109.9501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.326 183.0266 167.0866 170.8494 178.5121 179.646 181.6727 180.9407 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -84.6988 39.2383 155.8394 -25.7174 111.8856 -148.0424 -10.4394 93.7108 -128.6862 -139.4247 -17.5735 17.0076 -109.1564 -119.5755 114.2605 -112.3842 72.0829 123.818 -51.7149 131.7769 1.9948 -105.973 124.2448 135.4864 2.4401 -97.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191401354 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:-.4507,-.1738,.0072;-.8164,-1.2913,-.6962;.2644,-.4791,1.1595;.3469,.6753,-.8138;-1.6889,.5819,.3736;-2.7795,.1576,.1612;1.8763,.7166,-.8086;3.6888,-1.2576,1.5589;4.0277,3.4389,-1.643;-3.9222,-3.4495,-.1689;2.8672,.7258,-.6651;3.2254,1.6773,-.6889;-3.8664,-.293,-.0424;-3.8093,-1.2773,-.2849;3.0649,.2419,.2283;-4.3396,.1687,-.7439;3.7071,3.1192,-.7949;4.2516,3.5257,-.1159;3.1776,-.4432,1.5249;2.2845,-.657,1.825;-3.5887,-2.7311,-.7131;-2.6593,-2.9123,-.8868;-1.628,1.1101,1.1765; 0.000000 1.370090 0.000000 1.390091 2.295898 0.000000 1.425187 2.287877 2.287622 0.000000 1.496204 2.326958 2.357707 2.358685 0.000000 2.357276 2.586161 3.266041 3.315570 1.189302 0.000000 2.621720 3.360778 2.810974 1.529941 3.758558 4.788462 0.000000 4.551659 5.038116 3.534414 4.531378 5.805895 6.767170 3.575986 0.000000 5.985875 6.836351 6.112865 4.676871 6.701398 7.769127 3.568649 5.694198 0.000000 4.776222 3.818675 5.302378 5.971184 4.640452 3.798114 7.168595 8.106592 10.621844 0.000000 3.502821 4.199765 3.399365 2.525153 4.675262 5.735033 1.001272 3.091104 3.108698 7.985939 0.000000 4.174279 5.014775 4.102932 3.050411 5.145786 6.252216 1.660462 3.725700 2.158066 8.811478 1.016983 0.000000 3.418159 3.275213 4.306120 4.391458 2.383260 1.194117 5.880931 7.783034 8.877250 3.159509 6.838665 7.388729 0.000000 3.547249 3.021088 4.395229 4.622365 2.895875 1.821642 6.047801 7.721448 9.246871 2.178201 6.980844 7.640609 1.015354 0.000000 3.546991 4.274271 3.038088 2.942952 4.768190 5.845365 1.647185 2.099597 3.827431 7.912265 1.035058 1.710919 6.957194 7.058725 0.000000 3.975523 3.814058 5.023839 4.714314 2.906101 1.803672 6.240311 8.472994 9.028457 3.687306 7.228695 7.714072 0.963938 1.607137 7.468372 0.000000 5.364230 6.318554 5.349776 4.155013 6.076247 7.194528 3.020671 4.969626 0.961357 10.086947 2.539872 1.523970 8.340735 8.722705 3.120611 8.570711 0.000000 5.984490 7.016072 5.793427 4.884587 6.648035 7.801152 3.743427 5.099218 1.545902 10.745638 3.171485 2.190530 8.971687 9.384898 3.508616 9.245160 0.960659 0.000000 3.942120 4.647980 2.936245 3.838326 5.104819 6.140605 2.912664 0.962140 5.082188 7.893894 2.501770 3.065860 7.217811 7.265473 1.470794 7.875867 4.283991 4.426988 0.000000 3.319577 4.046526 2.134410 3.534473 4.407958 5.392245 2.998242 1.550278 5.642847 7.092087 2.907273 3.557200 6.438502 6.478533 1.991614 7.152641 4.811169 5.013156 0.966059 0.000000 4.111609 3.123959 4.839826 5.206011 3.970645 3.124716 6.462361 7.764922 9.845943 0.960942 7.323288 8.115766 2.543928 1.531558 7.348119 2.995683 9.352095 10.048664 7.484970 6.725957 0.000000 3.629911 2.461791 4.319226 4.681148 3.839206 3.246034 5.809210 7.001277 9.253366 1.548882 6.620182 7.465429 3.005120 2.087536 6.630155 3.512279 8.770330 9.476488 6.780999 6.073085 0.962627 0.000000 2.098023 3.151529 2.471217 2.837371 0.962934 1.806600 4.046692 5.832704 6.734977 5.278489 4.873019 5.230371 2.909388 3.548643 4.865832 3.453463 6.032154 6.486631 5.062396 4.341822 4.708409 4.636783 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:.5134,-.0155,.1013;1.3192,.4718,-.8939;-.0426,.9933,.8795;-.5411,-.7891,-.4651;1.3273,-.9236,.9682;2.5008,-1.055,.8268;-1.9543,-.2744,-.7453;-2.8613,3.0345,.263;-5.0074,-2.1183,-.8628;5.0213,1.3748,-.646;-2.8661,.1347,-.8075;-3.5801,-.5342,-.5299;3.6816,-1.1595,.6824;4.0361,-.4309,.0707;-2.8708,.9936,-.23;3.9422,-2.0153,.3232;-4.6048,-1.6,-.1603;-5.2837,-1.4463,.5018;-2.7255,2.1638,.6491;-1.8303,2.1517,1.012;4.4371,.6637,-.9227;3.6666,1.0701,-1.3323;1.0374,-.9894,1.8841; 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0.000000 1.384699 0.000000 1.400782 2.312892 0.000000 1.419435 2.293814 2.308805 0.000000 1.505729 2.366101 2.342788 2.360838 0.000000 2.277502 2.590531 3.332793 3.022398 1.129263 0.000000 2.712558 3.342521 2.978540 1.629333 3.905272 4.639372 0.000000 4.373551 4.673871 3.413581 4.485948 5.688259 6.609331 3.651217 0.000000 6.387934 7.095230 6.398036 5.160171 7.340116 8.092874 3.761263 5.627104 0.000000 4.711890 3.568697 5.730296 5.419054 4.734912 3.975602 6.572582 7.976827 10.127756 0.000000 3.526566 4.069972 3.501187 2.597706 4.793022 5.577523 0.991406 3.173897 3.191462 7.327978 0.000000 4.272087 4.965383 4.217153 3.197178 5.383293 6.195552 1.662745 3.767339 2.241002 8.201166 1.011577 0.000000 3.386402 3.287170 4.516320 4.029748 2.409831 1.281311 5.626825 7.695589 9.049634 3.319067 6.581410 7.219773 0.000000 3.490787 2.985665 4.668169 4.161934 2.906618 1.888298 5.658850 7.613191 9.177800 2.328357 6.575941 7.301395 1.002525 0.000000 3.470134 4.019710 3.055620 2.927518 4.801160 5.686145 1.640100 2.158257 3.842975 7.440928 1.040416 1.716049 6.764723 6.757779 0.000000 3.996417 3.995443 5.202706 4.362832 2.987980 1.920936 5.942445 8.356846 9.143191 3.815992 6.924369 7.475285 0.964216 1.603989 7.229216 0.000000 5.614321 6.424038 5.540476 4.447436 6.539052 7.354960 3.090488 4.960406 0.963959 9.599979 2.561597 1.551031 8.376507 8.551980 3.137089 8.518911 0.000000 5.988202 6.942672 5.808294 4.880646 6.769632 7.640394 3.693414 5.345030 1.557660 10.196795 3.255260 2.272314 8.712312 8.985202 3.676496 8.838013 0.963602 0.000000 3.678690 4.202184 2.743474 3.677008 4.951162 5.919585 2.873317 0.963706 5.064899 7.668034 2.496414 3.074604 7.056079 7.060223 1.464343 7.664857 4.308539 4.653439 0.000000 2.999449 3.567989 1.883934 3.321245 4.190542 5.168153 2.976016 1.573133 5.716237 7.039136 2.920436 3.597994 6.316650 6.351147 2.016208 6.982367 4.899477 5.199251 0.972237 0.000000 3.876220 2.829123 4.998449 4.512439 3.887808 3.141294 5.731310 7.399084 9.283966 0.962799 6.534223 7.372602 2.592379 1.605592 6.695942 3.100600 8.739593 9.311696 7.003994 6.381809 0.000000 3.285930 2.059099 4.316677 3.966264 3.634116 3.150602 5.047394 6.489560 8.656114 1.562127 5.784999 6.674534 2.993456 2.138287 5.879114 3.619568 8.101997 8.700908 6.142130 5.549243 0.966919 0.000000 2.091437 2.988130 2.366763 3.083507 0.964966 1.751651 4.489380 5.769194 7.824825 5.302988 5.294586 5.853104 2.929021 3.507816 5.149451 3.558985 6.965810 7.098224 5.057090 4.212596 4.540789 4.290966 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:.5797,.3048,.3988;1.2881,.6609,-.7364;-.1521,1.3767,.9259;-.2918,-.7755,.1016;1.5311,-.1596,1.4696;2.5313,-.5855,1.164;-1.7845,-.6398,-.5372;-2.8348,2.8568,-.579;-5.1779,-2.2589,-.6424;4.5205,.2192,-2.1828;-2.665,-.3015,-.8425;-3.4318,-.8619,-.4942;3.6733,-1.0195,.7777;3.8613,-.7422,-.1672;-2.7281,.7012,-.5724;3.8347,-1.9656,.8698;-4.6319,-1.7356,-.0446;-5.0021,-1.8182,.8412;-2.6136,2.0708,-.0671;-1.7428,2.2021,.3449;3.8149,-.1965,-1.6765;3.004,.3104,-1.8193;1.5848,.4342,2.2283; 1.3739991 0.3634575 0.3449961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.31982332e+00 -4.08679438e-02 3.84393584e-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 -0.004757977 0.001970829 -0.000530406 -0.005428848 -0.006266332 -0.003168709 0.006811857 0.000156093 0.007086019 0.002088855 0.003767564 -0.002686077 -0.000452788 0.001199508 0.001323302 0.002301541 -0.000034391 -0.000172875 0.001266536 0.000131489 -0.000153992 0.002166701 -0.002166197 0.001197312 0.000904860 0.001789589 -0.003225036 -0.001574946 -0.003156718 0.000940405 0.000090225 0.000289080 -0.000449923 -0.000735165 -0.001975932 -0.000005645 -0.002147911 -0.001211637 -0.000640902 -0.000367220 0.001363093 0.000038724 0.000030111 0.000998121 -0.001431243 -0.001527878 0.000943780 -0.000779047 -0.001046227 -0.001542190 0.000054326 0.001784333 0.002367603 0.002922932 0.000536556 0.000927087 -0.000998457 -0.004811303 -0.000793912 0.001324255 -0.000920944 0.001589686 0.000234481 0.004536880 -0.000376412 -0.001251315 0.001252752 0.000030200 0.000371868 0.007086019 0.002324892 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902353563162 -783.902354041330 -0.000000478168 -783.902354042023 -0.000000000693 -783.902354046871 -0.000000004848 -783.902354046994 -0.000000000123 -783.902354046987 0.000000000007 -783.902354047 6 7.815399623517e+02 -3.156275357487e+03 9.361790679825e+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) PT11944.600S Wed Jun 28 11:09:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.028600 -0.404350 -0.413003 -0.419295 -0.814235 0.600353 0.386048 0.315586 0.321043 0.312620 -0.599693 0.516908 -0.633026 0.480739 0.476799 0.314383 -0.599302 0.316949 -0.580793 0.342685 -0.585662 0.325139 0.311508 1.00000 -24.79201 -24.78864 -24.77862 -19.34078 -19.30988 -19.30430 -19.29653 -19.29209 -19.26816 -7.00953 -1.34642 -1.30471 -1.29886 -1.24484 -1.21017 -1.19210 -1.18373 -1.17843 -1.15419 -0.76036 -0.74898 -0.73791 -0.72919 -0.71462 -0.70866 -0.70675 -0.68553 -0.66801 -0.64941 -0.64075 -0.59960 -0.58801 -0.56637 -0.56218 -0.55638 -0.54965 -0.54018 -0.53855 -0.53137 -0.51972 -0.51052 -0.49782 -0.49633 -0.49226 -0.48985 -0.46228 -0.13426 -0.12147 -0.10583 -0.09329 -0.07325 -0.06492 -0.04564 -0.03520 -0.02832 -0.02374 -0.00737 -0.00068 0.00704 0.01124 0.01798 0.02243 0.02680 0.03767 0.04250 0.04857 0.05607 0.05958 0.06612 0.07116 0.07970 0.08022 0.08670 0.08980 0.10007 0.10233 0.10412 0.12042 0.12641 0.13850 0.14220 0.14399 0.14744 0.15720 0.17137 0.17356 0.17630 0.18990 0.19300 0.20242 0.20762 0.21524 0.23006 0.23439 0.24408 0.26530 0.28280 0.30436 0.32251 0.33947 0.34798 0.35112 0.36277 0.37199 0.37541 0.37732 0.38752 0.38953 0.39522 0.40749 0.42331 0.43466 0.44475 0.45056 0.47713 0.48511 0.51060 0.51433 0.52822 0.64638 0.74256 0.75526 0.78119 0.79567 0.79636 0.81581 0.82073 0.83031 0.84943 0.86365 0.87329 0.87520 0.87940 0.89075 0.90861 0.91453 0.92849 0.94133 0.96521 1.01659 1.06175 1.08039 1.09237 1.11154 1.11441 1.13747 1.15462 1.17278 1.17754 1.19155 1.22286 1.22515 1.23163 1.24155 1.25183 1.26673 1.27019 1.27318 1.28891 1.29554 1.30304 1.31833 1.31958 1.32785 1.33928 1.34708 1.36156 1.38096 1.39361 1.43530 1.44476 1.46151 1.50224 1.50617 1.52785 1.58908 1.61819 1.63068 1.66137 1.72550 1.74339 1.77107 1.80831 1.82510 1.83881 1.86128 1.87123 1.88550 1.89940 1.90591 1.90814 1.94494 1.95206 2.03566 2.05866 2.08099 2.10149 2.12608 2.15540 2.17007 2.18481 2.19501 2.25199 2.30002 2.32578 2.35939 2.38763 2.42776 2.46357 2.50642 2.51928 2.53960 2.58400 2.59700 2.62334 2.68646 2.89154 2.95829 2.97052 2.98568 2.99835 3.02173 3.03462 3.03895 3.08077 3.11333 3.13117 3.14483 3.15316 3.16807 3.18712 3.20095 3.32121 3.48054 3.51128 3.52731 3.55720 3.57481 3.63131 3.64119 3.65463 3.66923 3.67067 3.67813 3.69016 3.69583 3.70445 3.71363 3.72179 3.73924 3.74267 3.76858 3.77934 3.84249 3.87345 3.95442 4.10278 4.11533 4.23406 4.51757 4.53247 4.76679 4.79900 4.81753 4.83925 4.87695 4.89584 5.12572 5.13662 5.20281 5.21819 5.34665 5.46105 5.47844 5.50070 5.54176 5.57798 5.66628 5.77427 6.15978 6.18643 6.20721 6.26586 6.29138 6.34416 6.42235 6.47901 6.51853 14.40496 49.67947 49.71919 49.72275 49.74114 49.75541 49.77701 66.68420 66.69765 66.70353 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 1.016299 -0.373384 -0.466426 -0.371883 -0.802651 0.603546 0.370641 0.325859 0.328930 0.320180 -0.602148 0.559915 -0.658215 0.457067 0.488371 0.316648 -0.636176 0.324759 -0.601628 0.340397 -0.612375 0.325242 0.347032 1.00000 -1.49191673e+00 -5.14780878e-01 1.56958352e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7921 -1.3084 0.0399 4.0117 23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859 43.9881 -17.3653 -26.6228 6.7097 -0.5873 -5.2859 -131.3416 6.8141 4.7294 -48.8772 -100.7638 -36.3979 21.0217 5.9441 -5.4798 -6.1918 -883.1355 -329.0625 -284.3565 446.3702 -192.4716 -46.8058 -30.9639 -38.8880 -8.2403 -152.2813 -329.0013 -124.6759 -86.6103 59.3960 49.3694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.902354 4.392E-9 9.099E-6 23.454245,-3.5253808,-19.9288642,18.6838075,-1.6170843,-4.7945485 C01 [X(B1F3H13O6)] 1.2423071 0.9008732 -0.3690013 0.000018559 -0.000018560 -0.000025191 0.000003565 0.000014785 0.000006725 0.000001134 0.000000585 0.000005412 -0.000013572 -0.000001673 0.000019326 -0.000034274 0.000000634 -0.000014472 0.000021234 0.000002344 0.000014619 0.000014619 -0.000002762 -0.000002553 -0.000002387 0.000001052 0.000001304 -0.000002027 -0.000002047 0.000000700 0.000001591 0.000000575 -0.000000170 -0.000001826 -0.000005754 0.000004109 0.000001609 0.000007387 0.000001002 -0.000017859 0.000001482 -0.000004816 0.000002612 0.000003369 0.000002250 -0.000007698 0.000007585 -0.000014947 -0.000000912 -0.000002253 0.000000413 0.000002909 0.000005054 -0.000005391 -0.000003825 -0.000003659 0.000003894 0.000004318 -0.000004695 0.000004731 0.000000556 -0.000000923 -0.000001380 0.000005147 0.000005123 0.000004694 -0.000002207 -0.000006119 -0.000003691 0.000008733 -0.000001529 0.000003431 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:-.5384,-.1488,.545;-.7786,-1.4181,.0464;.2618,-.1727,1.6945;.0752,.6512,-.4542;-1.8409,.5084,.9176;-2.7869,.1807,.3953;1.6709,.7007,-.78;3.5472,-1.0948,1.7865;4.422,2.9313,-2.0462;-3.4663,-3.3713,-1.2562;2.6578,.6188,-.7326;3.1238,1.4983,-.9134;-3.843,-.2517,-.1874;-3.6768,-1.1426,-.616;2.8955,.2059,.1923;-4.2602,.3365,-.8275;3.8812,2.8072,-1.2579;3.95,3.6066,-.7242;2.9961,-.3415,1.5467;2.1078,-.474,1.9193;-3.0648,-2.4968,-1.2239;-2.1454,-2.5987,-.9426;-1.9547,.6391,1.8669; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF24 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:-.5384,-.1488,.545;-.7786,-1.4181,.0464;.2618,-.1727,1.6945;.0752,.6512,-.4542;-1.8409,.5084,.9176;-2.7869,.1807,.3953;1.6709,.7007,-.78;3.5472,-1.0948,1.7865;4.422,2.9313,-2.0462;-3.4663,-3.3713,-1.2562;2.6578,.6188,-.7326;3.1238,1.4983,-.9134;-3.843,-.2517,-.1874;-3.6768,-1.1426,-.616;2.8955,.2059,.1923;-4.2602,.3365,-.8275;3.8812,2.8072,-1.2579;3.95,3.6066,-.7242;2.9961,-.3415,1.5467;2.1078,-.474,1.9192;-3.0648,-2.4968,-1.2239;-2.1454,-2.5987,-.9426;-1.9547,.6391,1.8669; Optimization basicity/ CONF24 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/CONF24/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3847 1.4008 1.4194 1.5057 1.6293 1.1293 0.965 1.2813 0.9914 0.9637 0.964 0.9628 1.0116 1.0404 1.551 1.0025 0.9642 1.6056 1.4643 0.9636 0.9722 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.2657 109.7663 109.819 109.9004 107.3683 107.5865 125.537 118.9202 113.8656 113.2953 112.2212 107.6234 113.4921 110.9564 116.9154 109.2695 124.3484 107.8213 127.73 124.1662 108.6992 110.0361 128.3036 108.0961 109.9501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.326 183.0266 167.0866 170.8494 178.5121 179.646 181.6727 180.9407 182.5334 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -84.6988 39.2383 155.8394 -25.7174 111.8856 -148.0424 -10.4394 93.7108 -128.6862 -139.4247 -17.5735 17.0076 -109.1564 -119.5755 114.2605 -112.3842 72.0829 123.818 -51.7149 131.7769 1.9948 -105.973 124.2448 135.4864 2.4401 -97.302 129.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00081 0.00096 0.00109 0.00150 0.00251 0.00425 0.00512 0.00703 0.00940 0.01026 0.01119 0.01144 0.01460 0.01659 0.02062 0.02097 0.02246 0.02334 0.02555 0.02892 0.03033 0.03170 0.03674 0.03739 0.03994 0.04280 0.04320 0.05468 0.05686 0.05977 0.07636 0.07759 0.08274 0.08334 0.08970 0.09296 0.09988 0.10391 0.10411 0.13638 0.16533 0.17527 0.24985 0.26367 0.27995 0.29293 0.34334 0.39497 0.40153 0.41284 0.43239 0.49655 0.51970 0.52917 0.53251 0.53361 0.53544 0.53769 0.53900 0.58858 0.96947 Angle between quadratic step and forces= 76.78 degrees. 1 2 3 0.00276634 0.00000628 0.00000000 0.00000193 0.00000006 0.00000006 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 2.61670 2.64709 2.68234 2.84542 3.07899 2.13400 1.82352 2.42133 1.87349 1.82114 1.82162 1.81943 1.91160 1.96610 2.93102 1.89450 1.82210 3.03413 2.76721 1.82094 1.83726 1.82721 1.95941 1.91578 1.91670 1.91812 1.87393 1.87774 2.19103 2.07555 1.98733 1.97738 1.95863 1.87838 1.98081 1.93656 2.04056 1.90711 2.17029 1.88184 2.22931 2.16711 1.89716 1.92049 2.23932 1.88663 1.91899 3.09845 2.86803 3.19442 2.91621 2.98188 3.11562 3.13541 3.17079 3.15801 3.18581 -1.47827 0.68484 2.71991 -0.44885 1.95277 -2.58383 -0.18220 1.63556 -2.24600 -2.43342 -0.30671 0.29684 -1.90514 -2.08699 1.99422 -1.96147 1.25808 2.16103 -0.90260 2.29994 0.03482 -1.84958 2.16848 2.36468 0.04259 -1.69824 2.26285 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00008 -0.00017 0.00031 0.00079 -0.00098 0.00001 0.00134 -0.00007 -0.00001 -0.00000 -0.00001 0.00008 -0.00009 -0.00033 -0.00017 -0.00001 0.00076 0.00032 -0.00000 0.00002 -0.00005 0.00013 0.00019 -0.00017 -0.00010 -0.00020 0.00015 0.00023 0.00046 -0.00007 -0.00006 -0.00008 -0.00021 -0.00003 -0.00009 0.00027 -0.00014 0.00012 0.00007 -0.00020 0.00018 -0.00003 0.00016 0.00028 -0.00004 0.00057 0.00030 -0.00087 -0.00008 0.00010 -0.00015 -0.00012 0.00045 0.00004 0.00016 0.00013 0.00344 0.00366 0.00346 0.00356 0.00396 0.00362 0.00402 0.00377 0.00417 -0.00245 -0.00304 -0.00101 -0.00104 -0.00143 -0.00146 -0.00045 -0.00033 -0.00005 0.00007 0.00112 0.00078 0.00080 0.00046 0.00067 -0.00053 0.00087 -0.00033 -0.00020 0.00008 -0.00017 0.00031 0.00079 -0.00098 0.00001 0.00134 -0.00007 -0.00001 -0.00000 -0.00001 0.00008 -0.00009 -0.00033 -0.00017 -0.00001 0.00076 0.00032 -0.00000 0.00002 -0.00005 0.00013 0.00019 -0.00017 -0.00010 -0.00020 0.00015 0.00023 0.00046 -0.00007 -0.00006 -0.00008 -0.00021 -0.00003 -0.00009 0.00027 -0.00014 0.00012 0.00007 -0.00020 0.00018 -0.00003 0.00016 0.00028 -0.00004 0.00057 0.00030 -0.00087 -0.00008 0.00010 -0.00015 -0.00012 0.00045 0.00004 0.00016 0.00013 0.00344 0.00366 0.00346 0.00356 0.00396 0.00362 0.00402 0.00377 0.00417 -0.00245 -0.00304 -0.00101 -0.00104 -0.00143 -0.00146 -0.00045 -0.00033 -0.00005 0.00007 0.00112 0.00078 0.00080 0.00046 0.00067 -0.00053 0.00087 -0.00033 2.61650 2.64718 2.68218 2.84572 3.07978 2.13302 1.82353 2.42267 1.87341 1.82113 1.82161 1.81942 1.91169 1.96601 2.93069 1.89433 1.82209 3.03489 2.76753 1.82094 1.83728 1.82717 1.95954 1.91597 1.91653 1.91802 1.87373 1.87789 2.19126 2.07601 1.98726 1.97732 1.95855 1.87817 1.98078 1.93647 2.04083 1.90697 2.17041 1.88191 2.22911 2.16728 1.89713 1.92065 2.23960 1.88660 1.91956 3.09875 2.86716 3.19433 2.91631 2.98173 3.11550 3.13587 3.17083 3.15817 3.18594 -1.47483 0.68850 2.72337 -0.44529 1.95673 -2.58020 -0.17818 1.63933 -2.24183 -2.43587 -0.30975 0.29583 -1.90618 -2.08841 1.99276 -1.96192 1.25776 2.16098 -0.90252 2.30106 0.03559 -1.84877 2.16894 2.36535 0.04206 -1.69737 2.26252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.007872 0.002762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.112235e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6734278771 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) -0.0194547712 0.000000 1.384699 0.000000 1.400782 2.312892 0.000000 1.419435 2.293814 2.308805 0.000000 1.505729 2.366101 2.342788 2.360838 0.000000 2.277502 2.590531 3.332793 3.022398 1.129263 0.000000 2.712558 3.342521 2.978540 1.629333 3.905272 4.639372 0.000000 4.373551 4.673871 3.413581 4.485948 5.688259 6.609331 3.651217 0.000000 6.387934 7.095230 6.398036 5.160171 7.340116 8.092874 3.761263 5.627104 0.000000 4.711890 3.568697 5.730296 5.419054 4.734912 3.975602 6.572582 7.976827 10.127756 0.000000 3.526566 4.069972 3.501187 2.597706 4.793022 5.577523 0.991406 3.173897 3.191462 7.327978 0.000000 4.272087 4.965383 4.217153 3.197178 5.383293 6.195552 1.662745 3.767339 2.241002 8.201166 1.011577 0.000000 3.386402 3.287170 4.516320 4.029748 2.409831 1.281311 5.626825 7.695589 9.049634 3.319067 6.581410 7.219773 0.000000 3.490787 2.985665 4.668169 4.161934 2.906618 1.888298 5.658850 7.613191 9.177800 2.328357 6.575941 7.301395 1.002525 0.000000 3.470134 4.019710 3.055620 2.927518 4.801160 5.686145 1.640100 2.158257 3.842975 7.440928 1.040416 1.716049 6.764723 6.757779 0.000000 3.996417 3.995443 5.202706 4.362832 2.987980 1.920936 5.942445 8.356846 9.143191 3.815992 6.924369 7.475285 0.964216 1.603989 7.229216 0.000000 5.614321 6.424038 5.540476 4.447436 6.539052 7.354960 3.090488 4.960406 0.963959 9.599979 2.561597 1.551031 8.376507 8.551980 3.137089 8.518911 0.000000 5.988202 6.942672 5.808294 4.880646 6.769632 7.640394 3.693414 5.345030 1.557660 10.196795 3.255260 2.272314 8.712312 8.985202 3.676496 8.838013 0.963602 0.000000 3.678690 4.202184 2.743474 3.677008 4.951162 5.919585 2.873317 0.963706 5.064899 7.668034 2.496414 3.074604 7.056079 7.060223 1.464343 7.664857 4.308539 4.653439 0.000000 2.999449 3.567989 1.883934 3.321245 4.190542 5.168153 2.976016 1.573133 5.716237 7.039136 2.920436 3.597994 6.316650 6.351147 2.016208 6.982367 4.899477 5.199251 0.972237 0.000000 3.876220 2.829123 4.998449 4.512439 3.887808 3.141294 5.731310 7.399084 9.283966 0.962799 6.534223 7.372602 2.592379 1.605592 6.695942 3.100600 8.739593 9.311696 7.003994 6.381809 0.000000 3.285930 2.059099 4.316677 3.966264 3.634116 3.150602 5.047394 6.489560 8.656114 1.562127 5.784999 6.674534 2.993456 2.138287 5.879114 3.619568 8.101997 8.700908 6.142130 5.549243 0.966919 0.000000 2.091437 2.988130 2.366763 3.083507 0.964966 1.751651 4.489380 5.769194 7.824825 5.302988 5.294586 5.853104 2.929021 3.507816 5.149451 3.558985 6.965810 7.098224 5.057090 4.212596 4.540789 4.290966 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:.5797,.3048,.3988;1.2881,.6609,-.7364;-.1521,1.3767,.9259;-.2918,-.7755,.1016;1.5311,-.1596,1.4696;2.5313,-.5855,1.164;-1.7845,-.6398,-.5372;-2.8348,2.8568,-.579;-5.1779,-2.2589,-.6424;4.5205,.2192,-2.1828;-2.665,-.3015,-.8425;-3.4318,-.8619,-.4942;3.6733,-1.0195,.7777;3.8613,-.7422,-.1672;-2.7281,.7012,-.5724;3.8347,-1.9656,.8698;-4.6319,-1.7356,-.0446;-5.0021,-1.8182,.8412;-2.6136,2.0708,-.0671;-1.7428,2.2021,.3449;3.8149,-.1965,-1.6765;3.004,.3104,-1.8193;1.5848,.4342,2.2283; 1.3739991 0.3634575 0.3449961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902354046999 -783.902354047 1 7.815399631711e+02 -3.156275365287e+03 9.361790749632e+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= 2.77D+01 1.18D+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= 1.85D+00 1.78D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.26D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.70D-05 7.45D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.53D-08 3.05D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.74D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.41D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.250 -1.115 60.826 -1.569 -0.790 57.988 75.727 -0.836 72.636 -1.782 -0.409 70.389 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2794.100S Wed Jun 28 11:15:36 2023 -24.79201 -24.78864 -24.77862 -19.34078 -19.30988 -19.30430 -19.29653 -19.29209 -19.26816 -7.00953 -1.34642 -1.30471 -1.29886 -1.24484 -1.21017 -1.19210 -1.18373 -1.17843 -1.15419 -0.76036 -0.74898 -0.73791 -0.72919 -0.71462 -0.70866 -0.70675 -0.68553 -0.66801 -0.64941 -0.64075 -0.59960 -0.58801 -0.56637 -0.56218 -0.55638 -0.54965 -0.54018 -0.53855 -0.53137 -0.51972 -0.51052 -0.49782 -0.49633 -0.49226 -0.48985 -0.46228 -0.13426 -0.12147 -0.10583 -0.09329 -0.07325 -0.06492 -0.04564 -0.03520 -0.02832 -0.02374 -0.00737 -0.00068 0.00704 0.01124 0.01798 0.02243 0.02680 0.03767 0.04250 0.04857 0.05607 0.05958 0.06612 0.07116 0.07970 0.08022 0.08670 0.08980 0.10007 0.10233 0.10412 0.12042 0.12641 0.13850 0.14220 0.14399 0.14744 0.15720 0.17137 0.17356 0.17630 0.18990 0.19300 0.20242 0.20762 0.21524 0.23006 0.23439 0.24408 0.26530 0.28280 0.30436 0.32251 0.33947 0.34798 0.35112 0.36277 0.37199 0.37541 0.37732 0.38752 0.38953 0.39522 0.40749 0.42331 0.43466 0.44475 0.45056 0.47713 0.48511 0.51060 0.51433 0.52822 0.64638 0.74256 0.75526 0.78119 0.79567 0.79636 0.81581 0.82073 0.83031 0.84943 0.86365 0.87329 0.87520 0.87940 0.89075 0.90861 0.91453 0.92849 0.94133 0.96521 1.01659 1.06175 1.08039 1.09237 1.11154 1.11441 1.13747 1.15462 1.17278 1.17754 1.19155 1.22286 1.22515 1.23163 1.24155 1.25183 1.26673 1.27019 1.27318 1.28891 1.29554 1.30304 1.31833 1.31958 1.32785 1.33928 1.34708 1.36156 1.38096 1.39361 1.43530 1.44476 1.46151 1.50224 1.50617 1.52785 1.58908 1.61819 1.63068 1.66137 1.72550 1.74339 1.77107 1.80831 1.82510 1.83881 1.86128 1.87123 1.88550 1.89940 1.90591 1.90814 1.94494 1.95206 2.03566 2.05866 2.08099 2.10149 2.12608 2.15540 2.17007 2.18481 2.19501 2.25199 2.30002 2.32578 2.35939 2.38763 2.42776 2.46357 2.50642 2.51928 2.53960 2.58400 2.59700 2.62334 2.68646 2.89154 2.95829 2.97052 2.98568 2.99835 3.02173 3.03462 3.03895 3.08077 3.11333 3.13117 3.14483 3.15316 3.16807 3.18712 3.20095 3.32121 3.48054 3.51128 3.52731 3.55720 3.57481 3.63131 3.64119 3.65463 3.66923 3.67067 3.67813 3.69016 3.69583 3.70445 3.71363 3.72179 3.73924 3.74267 3.76858 3.77934 3.84249 3.87345 3.95442 4.10278 4.11533 4.23406 4.51757 4.53247 4.76679 4.79900 4.81753 4.83925 4.87695 4.89584 5.12572 5.13662 5.20281 5.21819 5.34665 5.46105 5.47844 5.50070 5.54176 5.57798 5.66628 5.77427 6.15978 6.18643 6.20721 6.26586 6.29138 6.34416 6.42235 6.47901 6.51853 14.40496 49.67947 49.71919 49.72275 49.74114 49.75541 49.77701 66.68420 66.69765 66.70353 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 1.016299 -0.373384 -0.466427 -0.371883 -0.802651 0.603546 0.370641 0.325859 0.328930 0.320180 -0.602148 0.559915 -0.658215 0.457067 0.488371 0.316648 -0.636176 0.324760 -0.601628 0.340397 -0.612375 0.325242 0.347032 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.016299 -0.373384 -0.466427 -0.371883 0.147927 0.816779 0.115501 0.017514 0.064628 0.033047 1.00000 -1.49191668e+00 -5.14780748e-01 1.56956603e-02 7.12503205e+01 -1.11532997e+00 6.08260728e+01 -1.56940880e+00 -7.89976816e-01 5.79881475e+01 -4.2633 -1.3836 -0.5012 -0.0012 -0.0008 -0.0002 13.1075 17.6329 21.8837 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 -783.902354 1.041E-9 9.1E-6 0.1716819 0.1912556 -783.7110984 -783.7101542 -783.7819657 23.4542454,-3.5253804,-19.928865,18.6838091,-1.6170837,-4.7945487 C01 [X(B1F3H13O6)] 1.2423071 0.9008729 -0.3690013 2.2514222 0.1043292 0.0049802 0.1477468 1.8127602 0.0312983 -0.1112206 -0.0022408 1.7685136 -0.6166236 -0.1344821 -0.0671152 -0.2065194 -0.9715427 -0.2284118 -0.0711855 -0.2327717 -0.529673 -0.9805338 -0.0029177 -0.2920249 0.0399586 -0.4308803 0.0178818 -0.3542474 0.0048902 -0.8170612 -1.0292939 -0.2378149 0.2331077 -0.2640744 -0.6169745 0.2131203 0.3640896 0.2526119 -0.7062067 -1.5494927 -0.0253957 -0.2128844 0.0399884 -0.6700052 -0.1964315 -0.1955481 -0.1610892 -0.6634793 1.4319061 0.3704491 0.6402958 0.4193512 0.4054421 0.2289165 0.7267176 0.2214387 0.6353194 1.0934718 0.1316843 -0.0969583 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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:-.5384,-.1488,.545;-.7786,-1.4181,.0464;.2618,-.1727,1.6945;.0752,.6512,-.4542;-1.8409,.5084,.9176;-2.7869,.1807,.3953;1.6709,.7007,-.78;3.5472,-1.0948,1.7865;4.422,2.9313,-2.0462;-3.4663,-3.3713,-1.2562;2.6578,.6188,-.7326;3.1238,1.4983,-.9134;-3.843,-.2517,-.1874;-3.6768,-1.1426,-.616;2.8955,.2059,.1923;-4.2602,.3365,-.8275;3.8812,2.8072,-1.2579;3.95,3.6066,-.7242;2.9961,-.3415,1.5467;2.1078,-.474,1.9193;-3.0648,-2.4968,-1.2239;-2.1454,-2.5987,-.9426;-1.9547,.6391,1.8669; 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=checkguess=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 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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 46 654.6734278771 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) -0.0194547712 0.000000 1.384699 0.000000 1.400782 2.312892 0.000000 1.419435 2.293814 2.308805 0.000000 1.505729 2.366101 2.342788 2.360838 0.000000 2.277502 2.590531 3.332793 3.022398 1.129263 0.000000 2.712558 3.342521 2.978540 1.629333 3.905272 4.639372 0.000000 4.373551 4.673871 3.413581 4.485948 5.688259 6.609331 3.651217 0.000000 6.387934 7.095230 6.398036 5.160171 7.340116 8.092874 3.761263 5.627104 0.000000 4.711890 3.568697 5.730296 5.419054 4.734912 3.975602 6.572582 7.976827 10.127756 0.000000 3.526566 4.069972 3.501187 2.597706 4.793022 5.577523 0.991406 3.173897 3.191462 7.327978 0.000000 4.272087 4.965383 4.217153 3.197178 5.383293 6.195552 1.662745 3.767339 2.241002 8.201166 1.011577 0.000000 3.386402 3.287170 4.516320 4.029748 2.409831 1.281311 5.626825 7.695589 9.049634 3.319067 6.581410 7.219773 0.000000 3.490787 2.985665 4.668169 4.161934 2.906618 1.888298 5.658850 7.613191 9.177800 2.328357 6.575941 7.301395 1.002525 0.000000 3.470134 4.019710 3.055620 2.927518 4.801160 5.686145 1.640100 2.158257 3.842975 7.440928 1.040416 1.716049 6.764723 6.757779 0.000000 3.996417 3.995443 5.202706 4.362832 2.987980 1.920936 5.942445 8.356846 9.143191 3.815992 6.924369 7.475285 0.964216 1.603989 7.229216 0.000000 5.614321 6.424038 5.540476 4.447436 6.539052 7.354960 3.090488 4.960406 0.963959 9.599979 2.561597 1.551031 8.376507 8.551980 3.137089 8.518911 0.000000 5.988202 6.942672 5.808294 4.880646 6.769632 7.640394 3.693414 5.345030 1.557660 10.196795 3.255260 2.272314 8.712312 8.985202 3.676496 8.838013 0.963602 0.000000 3.678690 4.202184 2.743474 3.677008 4.951162 5.919585 2.873317 0.963706 5.064899 7.668034 2.496414 3.074604 7.056079 7.060223 1.464343 7.664857 4.308539 4.653439 0.000000 2.999449 3.567989 1.883934 3.321245 4.190542 5.168153 2.976016 1.573133 5.716237 7.039136 2.920436 3.597994 6.316650 6.351147 2.016208 6.982367 4.899477 5.199251 0.972237 0.000000 3.876220 2.829123 4.998449 4.512439 3.887808 3.141294 5.731310 7.399084 9.283966 0.962799 6.534223 7.372602 2.592379 1.605592 6.695942 3.100600 8.739593 9.311696 7.003994 6.381809 0.000000 3.285930 2.059099 4.316677 3.966264 3.634116 3.150602 5.047394 6.489560 8.656114 1.562127 5.784999 6.674534 2.993456 2.138287 5.879114 3.619568 8.101997 8.700908 6.142130 5.549243 0.966919 0.000000 2.091437 2.988130 2.366763 3.083507 0.964966 1.751651 4.489380 5.769194 7.824825 5.302988 5.294586 5.853104 2.929021 3.507816 5.149451 3.558985 6.965810 7.098224 5.057090 4.212596 4.540789 4.290966 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:.5797,.3048,.3988;1.2881,.6609,-.7364;-.1521,1.3767,.9259;-.2918,-.7755,.1016;1.5311,-.1596,1.4696;2.5313,-.5855,1.164;-1.7845,-.6398,-.5372;-2.8348,2.8568,-.579;-5.1779,-2.2589,-.6424;4.5205,.2192,-2.1828;-2.665,-.3015,-.8425;-3.4318,-.8619,-.4942;3.6733,-1.0195,.7777;3.8613,-.7422,-.1672;-2.7281,.7012,-.5724;3.8347,-1.9656,.8698;-4.6319,-1.7356,-.0446;-5.0021,-1.8182,.8412;-2.6136,2.0708,-.0671;-1.7428,2.2021,.3449;3.8149,-.1965,-1.6765;3.004,.3104,-1.8193;1.5848,.4342,2.2283; 1.3739991 0.3634575 0.3449961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902354046989 -783.902354047 1 7.815399614864e+02 -3.156275363991e+03 9.361790753520e+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. PT31S Wed Jun 28 11:15:41 2023 -24.79201 -24.78864 -24.77862 -19.34078 -19.30988 -19.30430 -19.29653 -19.29209 -19.26816 -7.00953 -1.34642 -1.30471 -1.29886 -1.24484 -1.21017 -1.19210 -1.18373 -1.17843 -1.15419 -0.76036 -0.74898 -0.73791 -0.72919 -0.71462 -0.70866 -0.70675 -0.68553 -0.66801 -0.64941 -0.64075 -0.59960 -0.58801 -0.56637 -0.56218 -0.55638 -0.54965 -0.54018 -0.53855 -0.53137 -0.51972 -0.51052 -0.49782 -0.49633 -0.49226 -0.48985 -0.46228 -0.13426 -0.12147 -0.10583 -0.09329 -0.07325 -0.06492 -0.04564 -0.03520 -0.02832 -0.02374 -0.00737 -0.00068 0.00704 0.01124 0.01798 0.02243 0.02680 0.03767 0.04250 0.04857 0.05607 0.05958 0.06612 0.07116 0.07970 0.08022 0.08670 0.08980 0.10007 0.10233 0.10412 0.12042 0.12641 0.13850 0.14220 0.14399 0.14744 0.15720 0.17137 0.17356 0.17630 0.18990 0.19300 0.20242 0.20762 0.21524 0.23006 0.23439 0.24408 0.26530 0.28280 0.30436 0.32251 0.33947 0.34798 0.35112 0.36277 0.37199 0.37541 0.37732 0.38752 0.38953 0.39522 0.40749 0.42331 0.43466 0.44475 0.45056 0.47713 0.48511 0.51060 0.51433 0.52822 0.64638 0.74256 0.75526 0.78119 0.79567 0.79636 0.81581 0.82073 0.83031 0.84943 0.86365 0.87329 0.87520 0.87940 0.89075 0.90861 0.91453 0.92849 0.94133 0.96521 1.01659 1.06175 1.08039 1.09237 1.11154 1.11441 1.13747 1.15462 1.17278 1.17754 1.19155 1.22286 1.22515 1.23163 1.24155 1.25183 1.26673 1.27019 1.27318 1.28891 1.29554 1.30304 1.31833 1.31958 1.32785 1.33928 1.34708 1.36156 1.38096 1.39361 1.43530 1.44476 1.46151 1.50224 1.50617 1.52785 1.58908 1.61819 1.63068 1.66137 1.72550 1.74339 1.77107 1.80831 1.82510 1.83881 1.86128 1.87123 1.88550 1.89940 1.90591 1.90814 1.94494 1.95206 2.03566 2.05866 2.08099 2.10149 2.12608 2.15540 2.17007 2.18481 2.19501 2.25199 2.30002 2.32578 2.35939 2.38763 2.42776 2.46357 2.50642 2.51928 2.53960 2.58400 2.59700 2.62334 2.68646 2.89154 2.95829 2.97052 2.98568 2.99835 3.02173 3.03462 3.03895 3.08077 3.11333 3.13117 3.14483 3.15316 3.16807 3.18712 3.20095 3.32121 3.48054 3.51128 3.52731 3.55720 3.57481 3.63131 3.64119 3.65463 3.66923 3.67067 3.67813 3.69016 3.69583 3.70445 3.71363 3.72179 3.73924 3.74267 3.76858 3.77934 3.84249 3.87345 3.95442 4.10278 4.11533 4.23406 4.51757 4.53247 4.76679 4.79900 4.81753 4.83925 4.87695 4.89584 5.12572 5.13662 5.20281 5.21819 5.34665 5.46105 5.47844 5.50070 5.54176 5.57798 5.66628 5.77427 6.15978 6.18643 6.20721 6.26586 6.29138 6.34416 6.42235 6.47901 6.51853 14.40496 49.67947 49.71919 49.72275 49.74114 49.75541 49.77701 66.68420 66.69765 66.70353 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 1.016299 -0.373384 -0.466426 -0.371883 -0.802651 0.603546 0.370641 0.325859 0.328930 0.320180 -0.602148 0.559915 -0.658215 0.457067 0.488371 0.316648 -0.636176 0.324759 -0.601628 0.340397 -0.612375 0.325242 0.347032 1.00000 -3.7921 -1.3084 0.0399 4.0117 23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859 43.9881 -17.3653 -26.6228 6.7097 -0.5873 -5.2859 -131.3416 6.8141 4.7294 -48.8772 -100.7638 -36.3979 21.0217 5.9441 -5.4798 -6.1918 -883.1356 -329.0625 -284.3565 446.3701 -192.4716 -46.8058 -30.9639 -38.8880 -8.2403 -152.2813 -329.0013 -124.6759 -86.6103 59.3960 49.3694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF24 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.902354 RMSD=1.092e-09 Dipole=1.2423071,0.9008732,-0.3690013 Quadrupole=23.4542453,-3.5253814,-19.9288639,18.683807,-1.6170839,-4.7945484 PG=C01 [X(B1F3H13O6)] 0 -0.5383542297 -0.1487701868 0.5449960299 0 -0.7786451772 -1.4180626298 0.0464485087 0 0.2617772282 -0.1727316673 1.6945205584 0 0.0752327873 0.6511995122 -0.4541809051 0 -1.8408620643 0.5083980548 0.9175861299 0 -2.7869223272 0.1806853518 0.3952757072 0 1.670890678 0.7007162208 -0.7799871687 0 3.5471730425 -1.0948177574 1.7865295106 0 4.4219753211 2.9312857317 -2.0461596007 0 -3.4663262505 -3.3712652702 -1.2562286737 0 2.6577695652 0.6187912089 -0.7326224037 0 3.1237696871 1.4982543245 -0.9133872328 0 -3.8430022746 -0.2516544406 -0.1874205335 0 -3.6768194672 -1.1425680592 -0.6160364519 0 2.8955422588 0.2058692156 0.192269923 0 -4.2601936588 0.3365321471 -0.82749881 0 3.8812117969 2.807187342 -1.2578762674 0 3.9499574352 3.6065821405 -0.7242371829 0 2.9960655733 -0.3414837865 1.5467443463 0 2.1078451786 -0.4739583081 1.9192501571 0 -3.0648120014 -2.4967810688 -1.2238844615 0 -2.1453542191 -2.5986825782 -0.9425573223 0 -1.9547062002 0.6390991907 1.8668575141 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=checkguess=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:-.5384,-.1488,.545;-.7786,-1.4181,.0464;.2618,-.1727,1.6945;.0752,.6512,-.4542;-1.8409,.5084,.9176;-2.7869,.1807,.3953;1.6709,.7007,-.78;3.5472,-1.0948,1.7865;4.422,2.9313,-2.0462;-3.4663,-3.3713,-1.2562;2.6578,.6188,-.7326;3.1238,1.4983,-.9134;-3.843,-.2517,-.1874;-3.6768,-1.1426,-.616;2.8955,.2059,.1923;-4.2602,.3365,-.8275;3.8812,2.8072,-1.2579;3.95,3.6066,-.7242;2.9961,-.3415,1.5467;2.1078,-.474,1.9192;-3.0648,-2.4968,-1.2239;-2.1454,-2.5987,-.9426;-1.9547,.6391,1.8669; 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/ CONF24 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 46 654.6734278771 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) -0.0194547712 0.000000 1.384699 0.000000 1.400782 2.312892 0.000000 1.419435 2.293814 2.308805 0.000000 1.505729 2.366101 2.342788 2.360838 0.000000 2.277502 2.590531 3.332793 3.022398 1.129263 0.000000 2.712558 3.342521 2.978540 1.629333 3.905272 4.639372 0.000000 4.373551 4.673871 3.413581 4.485948 5.688259 6.609331 3.651217 0.000000 6.387934 7.095230 6.398036 5.160171 7.340116 8.092874 3.761263 5.627104 0.000000 4.711890 3.568697 5.730296 5.419054 4.734912 3.975602 6.572582 7.976827 10.127756 0.000000 3.526566 4.069972 3.501187 2.597706 4.793022 5.577523 0.991406 3.173897 3.191462 7.327978 0.000000 4.272087 4.965383 4.217153 3.197178 5.383293 6.195552 1.662745 3.767339 2.241002 8.201166 1.011577 0.000000 3.386402 3.287170 4.516320 4.029748 2.409831 1.281311 5.626825 7.695589 9.049634 3.319067 6.581410 7.219773 0.000000 3.490787 2.985665 4.668169 4.161934 2.906618 1.888298 5.658850 7.613191 9.177800 2.328357 6.575941 7.301395 1.002525 0.000000 3.470134 4.019710 3.055620 2.927518 4.801160 5.686145 1.640100 2.158257 3.842975 7.440928 1.040416 1.716049 6.764723 6.757779 0.000000 3.996417 3.995443 5.202706 4.362832 2.987980 1.920936 5.942445 8.356846 9.143191 3.815992 6.924369 7.475285 0.964216 1.603989 7.229216 0.000000 5.614321 6.424038 5.540476 4.447436 6.539052 7.354960 3.090488 4.960406 0.963959 9.599979 2.561597 1.551031 8.376507 8.551980 3.137089 8.518911 0.000000 5.988202 6.942672 5.808294 4.880646 6.769632 7.640394 3.693414 5.345030 1.557660 10.196795 3.255260 2.272314 8.712312 8.985202 3.676496 8.838013 0.963602 0.000000 3.678690 4.202184 2.743474 3.677008 4.951162 5.919585 2.873317 0.963706 5.064899 7.668034 2.496414 3.074604 7.056079 7.060223 1.464343 7.664857 4.308539 4.653439 0.000000 2.999449 3.567989 1.883934 3.321245 4.190542 5.168153 2.976016 1.573133 5.716237 7.039136 2.920436 3.597994 6.316650 6.351147 2.016208 6.982367 4.899477 5.199251 0.972237 0.000000 3.876220 2.829123 4.998449 4.512439 3.887808 3.141294 5.731310 7.399084 9.283966 0.962799 6.534223 7.372602 2.592379 1.605592 6.695942 3.100600 8.739593 9.311696 7.003994 6.381809 0.000000 3.285930 2.059099 4.316677 3.966264 3.634116 3.150602 5.047394 6.489560 8.656114 1.562127 5.784999 6.674534 2.993456 2.138287 5.879114 3.619568 8.101997 8.700908 6.142130 5.549243 0.966919 0.000000 2.091437 2.988130 2.366763 3.083507 0.964966 1.751651 4.489380 5.769194 7.824825 5.302988 5.294586 5.853104 2.929021 3.507816 5.149451 3.558985 6.965810 7.098224 5.057090 4.212596 4.540789 4.290966 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:.5797,.3048,.3988;1.2881,.6609,-.7364;-.1521,1.3767,.9259;-.2918,-.7755,.1016;1.5311,-.1596,1.4696;2.5313,-.5855,1.164;-1.7845,-.6398,-.5372;-2.8348,2.8568,-.579;-5.1779,-2.2589,-.6424;4.5205,.2192,-2.1828;-2.665,-.3015,-.8425;-3.4318,-.8619,-.4942;3.6733,-1.0195,.7777;3.8613,-.7422,-.1672;-2.7281,.7012,-.5724;3.8347,-1.9656,.8698;-4.6319,-1.7356,-.0446;-5.0021,-1.8182,.8412;-2.6136,2.0708,-.0671;-1.7428,2.2021,.3449;3.8149,-.1965,-1.6765;3.004,.3104,-1.8193;1.5848,.4342,2.2283; 1.3739991 0.3634575 0.3449961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902354046989 -783.902354047 1 7.815399614864e+02 -3.156275363991e+03 9.361790753520e+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. PT877.300S Wed Jun 28 11:17:46 2023 -24.79201 -24.78864 -24.77862 -19.34078 -19.30988 -19.30430 -19.29653 -19.29209 -19.26816 -7.00953 -1.34642 -1.30471 -1.29886 -1.24484 -1.21017 -1.19210 -1.18373 -1.17843 -1.15419 -0.76036 -0.74898 -0.73791 -0.72919 -0.71462 -0.70866 -0.70675 -0.68553 -0.66801 -0.64941 -0.64075 -0.59960 -0.58801 -0.56637 -0.56218 -0.55638 -0.54965 -0.54018 -0.53855 -0.53137 -0.51972 -0.51052 -0.49782 -0.49633 -0.49226 -0.48985 -0.46228 -0.13426 -0.12147 -0.10583 -0.09329 -0.07325 -0.06492 -0.04564 -0.03520 -0.02832 -0.02374 -0.00737 -0.00068 0.00704 0.01124 0.01798 0.02243 0.02680 0.03767 0.04250 0.04857 0.05607 0.05958 0.06612 0.07116 0.07970 0.08022 0.08670 0.08980 0.10007 0.10233 0.10412 0.12042 0.12641 0.13850 0.14220 0.14399 0.14744 0.15720 0.17137 0.17356 0.17630 0.18990 0.19300 0.20242 0.20762 0.21524 0.23006 0.23439 0.24408 0.26530 0.28280 0.30436 0.32251 0.33947 0.34798 0.35112 0.36277 0.37199 0.37541 0.37732 0.38752 0.38953 0.39522 0.40749 0.42331 0.43466 0.44475 0.45056 0.47713 0.48511 0.51060 0.51433 0.52822 0.64638 0.74256 0.75526 0.78119 0.79567 0.79636 0.81581 0.82073 0.83031 0.84943 0.86365 0.87329 0.87520 0.87940 0.89075 0.90861 0.91453 0.92849 0.94133 0.96521 1.01659 1.06175 1.08039 1.09237 1.11154 1.11441 1.13747 1.15462 1.17278 1.17754 1.19155 1.22286 1.22515 1.23163 1.24155 1.25183 1.26673 1.27019 1.27318 1.28891 1.29554 1.30304 1.31833 1.31958 1.32785 1.33928 1.34708 1.36156 1.38096 1.39361 1.43530 1.44476 1.46151 1.50224 1.50617 1.52785 1.58908 1.61819 1.63068 1.66137 1.72550 1.74339 1.77107 1.80831 1.82510 1.83881 1.86128 1.87123 1.88550 1.89940 1.90591 1.90814 1.94494 1.95206 2.03566 2.05866 2.08099 2.10149 2.12608 2.15540 2.17007 2.18481 2.19501 2.25199 2.30002 2.32578 2.35939 2.38763 2.42776 2.46357 2.50642 2.51928 2.53960 2.58400 2.59700 2.62334 2.68646 2.89154 2.95829 2.97052 2.98568 2.99835 3.02173 3.03462 3.03895 3.08077 3.11333 3.13117 3.14483 3.15316 3.16807 3.18712 3.20095 3.32121 3.48054 3.51128 3.52731 3.55720 3.57481 3.63131 3.64119 3.65463 3.66923 3.67067 3.67813 3.69016 3.69583 3.70445 3.71363 3.72179 3.73924 3.74267 3.76858 3.77934 3.84249 3.87345 3.95442 4.10278 4.11533 4.23406 4.51757 4.53247 4.76679 4.79900 4.81753 4.83925 4.87695 4.89584 5.12572 5.13662 5.20281 5.21819 5.34665 5.46105 5.47844 5.50070 5.54176 5.57798 5.66628 5.77427 6.15978 6.18643 6.20721 6.26586 6.29138 6.34416 6.42235 6.47901 6.51853 14.40496 49.67947 49.71919 49.72275 49.74114 49.75541 49.77701 66.68420 66.69765 66.70353 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 1.016299 -0.373384 -0.466426 -0.371883 -0.802651 0.603546 0.370641 0.325859 0.328930 0.320180 -0.602148 0.559915 -0.658215 0.457067 0.488371 0.316648 -0.636176 0.324759 -0.601628 0.340397 -0.612375 0.325242 0.347032 1.00000 -3.7921 -1.3084 0.0399 4.0117 23.1835 -38.1699 -47.4275 6.7097 -0.5873 -5.2859 43.9881 -17.3653 -26.6228 6.7097 -0.5873 -5.2859 -131.3416 6.8141 4.7294 -48.8772 -100.7638 -36.3979 21.0217 5.9441 -5.4798 -6.1918 -883.1356 -329.0625 -284.3565 446.3701 -192.4716 -46.8058 -30.9639 -38.8880 -8.2403 -152.2813 -329.0013 -124.6759 -86.6103 59.3960 49.3694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF24 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.902354 RMSD=1.092e-09 Dipole=1.2423071,0.9008732,-0.3690013 Quadrupole=23.4542453,-3.5253814,-19.9288639,18.683807,-1.6170839,-4.7945484 PG=C01 [X(B1F3H13O6)] 0 -0.5383542297 -0.1487701868 0.5449960299 0 -0.7786451772 -1.4180626298 0.0464485087 0 0.2617772282 -0.1727316673 1.6945205584 0 0.0752327873 0.6511995122 -0.4541809051 0 -1.8408620643 0.5083980548 0.9175861299 0 -2.7869223272 0.1806853518 0.3952757072 0 1.670890678 0.7007162208 -0.7799871687 0 3.5471730425 -1.0948177574 1.7865295106 0 4.4219753211 2.9312857317 -2.0461596007 0 -3.4663262505 -3.3712652702 -1.2562286737 0 2.6577695652 0.6187912089 -0.7326224037 0 3.1237696871 1.4982543245 -0.9133872328 0 -3.8430022746 -0.2516544406 -0.1874205335 0 -3.6768194672 -1.1425680592 -0.6160364519 0 2.8955422588 0.2058692156 0.192269923 0 -4.2601936588 0.3365321471 -0.82749881 0 3.8812117969 2.807187342 -1.2578762674 0 3.9499574352 3.6065821405 -0.7242371829 0 2.9960655733 -0.3414837865 1.5467443463 0 2.1078451786 -0.4739583081 1.9192501571 0 -3.0648120014 -2.4967810688 -1.2238844615 0 -2.1453542191 -2.5986825782 -0.9425573223 0 -1.9547062002 0.6390991907 1.8668575141 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:-.5384,-.1488,.545;-.7786,-1.4181,.0464;.2618,-.1727,1.6945;.0752,.6512,-.4542;-1.8409,.5084,.9176;-2.7869,.1807,.3953;1.6709,.7007,-.78;3.5472,-1.0948,1.7865;4.422,2.9313,-2.0462;-3.4663,-3.3713,-1.2562;2.6578,.6188,-.7326;3.1238,1.4983,-.9134;-3.843,-.2517,-.1874;-3.6768,-1.1426,-.616;2.8955,.2059,.1923;-4.2602,.3365,-.8275;3.8812,2.8072,-1.2579;3.95,3.6066,-.7242;2.9961,-.3415,1.5467;2.1078,-.474,1.9192;-3.0648,-2.4968,-1.2239;-2.1454,-2.5987,-.9426;-1.9547,.6391,1.8669; 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/ CONF24 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 46 654.6734278771 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) -0.0194547712 0.000000 1.384699 0.000000 1.400782 2.312892 0.000000 1.419435 2.293814 2.308805 0.000000 1.505729 2.366101 2.342788 2.360838 0.000000 2.277502 2.590531 3.332793 3.022398 1.129263 0.000000 2.712558 3.342521 2.978540 1.629333 3.905272 4.639372 0.000000 4.373551 4.673871 3.413581 4.485948 5.688259 6.609331 3.651217 0.000000 6.387934 7.095230 6.398036 5.160171 7.340116 8.092874 3.761263 5.627104 0.000000 4.711890 3.568697 5.730296 5.419054 4.734912 3.975602 6.572582 7.976827 10.127756 0.000000 3.526566 4.069972 3.501187 2.597706 4.793022 5.577523 0.991406 3.173897 3.191462 7.327978 0.000000 4.272087 4.965383 4.217153 3.197178 5.383293 6.195552 1.662745 3.767339 2.241002 8.201166 1.011577 0.000000 3.386402 3.287170 4.516320 4.029748 2.409831 1.281311 5.626825 7.695589 9.049634 3.319067 6.581410 7.219773 0.000000 3.490787 2.985665 4.668169 4.161934 2.906618 1.888298 5.658850 7.613191 9.177800 2.328357 6.575941 7.301395 1.002525 0.000000 3.470134 4.019710 3.055620 2.927518 4.801160 5.686145 1.640100 2.158257 3.842975 7.440928 1.040416 1.716049 6.764723 6.757779 0.000000 3.996417 3.995443 5.202706 4.362832 2.987980 1.920936 5.942445 8.356846 9.143191 3.815992 6.924369 7.475285 0.964216 1.603989 7.229216 0.000000 5.614321 6.424038 5.540476 4.447436 6.539052 7.354960 3.090488 4.960406 0.963959 9.599979 2.561597 1.551031 8.376507 8.551980 3.137089 8.518911 0.000000 5.988202 6.942672 5.808294 4.880646 6.769632 7.640394 3.693414 5.345030 1.557660 10.196795 3.255260 2.272314 8.712312 8.985202 3.676496 8.838013 0.963602 0.000000 3.678690 4.202184 2.743474 3.677008 4.951162 5.919585 2.873317 0.963706 5.064899 7.668034 2.496414 3.074604 7.056079 7.060223 1.464343 7.664857 4.308539 4.653439 0.000000 2.999449 3.567989 1.883934 3.321245 4.190542 5.168153 2.976016 1.573133 5.716237 7.039136 2.920436 3.597994 6.316650 6.351147 2.016208 6.982367 4.899477 5.199251 0.972237 0.000000 3.876220 2.829123 4.998449 4.512439 3.887808 3.141294 5.731310 7.399084 9.283966 0.962799 6.534223 7.372602 2.592379 1.605592 6.695942 3.100600 8.739593 9.311696 7.003994 6.381809 0.000000 3.285930 2.059099 4.316677 3.966264 3.634116 3.150602 5.047394 6.489560 8.656114 1.562127 5.784999 6.674534 2.993456 2.138287 5.879114 3.619568 8.101997 8.700908 6.142130 5.549243 0.966919 0.000000 2.091437 2.988130 2.366763 3.083507 0.964966 1.751651 4.489380 5.769194 7.824825 5.302988 5.294586 5.853104 2.929021 3.507816 5.149451 3.558985 6.965810 7.098224 5.057090 4.212596 4.540789 4.290966 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:.5797,.3048,.3988;1.2881,.6609,-.7364;-.1521,1.3767,.9259;-.2918,-.7755,.1016;1.5311,-.1596,1.4696;2.5313,-.5855,1.164;-1.7845,-.6398,-.5372;-2.8348,2.8568,-.579;-5.1779,-2.2589,-.6424;4.5205,.2192,-2.1828;-2.665,-.3015,-.8425;-3.4318,-.8619,-.4942;3.6733,-1.0195,.7777;3.8613,-.7422,-.1672;-2.7281,.7012,-.5724;3.8347,-1.9656,.8698;-4.6319,-1.7356,-.0446;-5.0021,-1.8182,.8412;-2.6136,2.0708,-.0671;-1.7428,2.2021,.3449;3.8149,-.1965,-1.6765;3.004,.3104,-1.8193;1.5848,.4342,2.2283; 1.3739991 0.3634575 0.3449961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.52D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907679931875 -783.944511812465 -0.036831880590 -783.944679843269 -0.000168030805 -783.944891599204 -0.000211755935 -783.944903284927 -0.000011685723 -783.944904272757 -0.000000987829 -783.944904323424 -0.000000050667 -783.944904332986 -0.000000009562 -783.944904333058 -0.000000000073 -783.944904333 9 7.814145166613e+02 -3.156407061833e+03 9.363936677332e+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. PT839.800S Wed Jun 28 11:19:31 2023 -24.79027 -24.78594 -24.77598 -19.33986 -19.30775 -19.30374 -19.29571 -19.29151 -19.26738 -6.99836 -1.34202 -1.30124 -1.29483 -1.24310 -1.20769 -1.19071 -1.18184 -1.17645 -1.15232 -0.75815 -0.74665 -0.73515 -0.72606 -0.71309 -0.70667 -0.70475 -0.68301 -0.66483 -0.64603 -0.63726 -0.59880 -0.58653 -0.56563 -0.56044 -0.55483 -0.54869 -0.54005 -0.53742 -0.53002 -0.51879 -0.50942 -0.49760 -0.49668 -0.49235 -0.48979 -0.46244 -0.13434 -0.12149 -0.10587 -0.09332 -0.07359 -0.06608 -0.04704 -0.03641 -0.02926 -0.02485 -0.00916 -0.00249 0.00574 0.00868 0.01659 0.02094 0.02550 0.03558 0.04050 0.04544 0.05150 0.05599 0.06153 0.06920 0.07585 0.07861 0.08356 0.08817 0.09462 0.09603 0.09912 0.11500 0.12063 0.13390 0.13785 0.14098 0.14457 0.15314 0.16582 0.16817 0.17071 0.18074 0.18354 0.19681 0.20057 0.20832 0.21566 0.22638 0.22943 0.24977 0.25977 0.27642 0.27994 0.29434 0.30435 0.32969 0.33023 0.33591 0.34465 0.34866 0.35700 0.35953 0.36380 0.37426 0.37584 0.38563 0.39570 0.40336 0.41324 0.43729 0.43935 0.45338 0.46616 0.47119 0.47825 0.48896 0.50406 0.51286 0.52492 0.53151 0.54024 0.56799 0.57124 0.58890 0.60168 0.60461 0.61806 0.62769 0.64418 0.65402 0.65804 0.67140 0.68699 0.69234 0.71155 0.72329 0.73065 0.73641 0.74548 0.75112 0.75821 0.78438 0.78627 0.81436 0.83031 0.83874 0.84103 0.84516 0.85464 0.86035 0.87699 0.88328 0.89099 0.90013 0.91731 0.91960 0.92474 0.94390 0.95394 0.96284 0.97234 0.97840 0.99427 0.99851 1.00925 1.01384 1.02329 1.03601 1.04912 1.05513 1.06073 1.07004 1.07592 1.08057 1.08787 1.09920 1.11034 1.11420 1.12538 1.13159 1.14320 1.15847 1.17155 1.18669 1.19184 1.20758 1.21007 1.21634 1.23343 1.24341 1.25036 1.26335 1.27221 1.27901 1.28327 1.30796 1.31981 1.32422 1.32674 1.35105 1.35650 1.36694 1.36850 1.37344 1.39041 1.41217 1.42338 1.42729 1.44652 1.46109 1.46666 1.47822 1.50678 1.52163 1.53059 1.53837 1.54631 1.55500 1.56907 1.60349 1.62329 1.64113 1.65533 1.67291 1.67971 1.70770 1.72667 1.75575 1.78763 1.80493 1.83115 1.86511 1.92433 1.94202 1.96349 2.03167 2.05976 2.08530 2.11054 2.11794 2.16216 2.18295 2.21671 2.33550 2.36901 2.43821 2.47636 2.50939 2.54487 2.56201 2.58455 2.58751 2.60611 2.61364 2.62803 2.64369 2.65732 2.67499 2.72893 2.76415 2.77211 2.81389 2.85195 2.89083 2.90510 2.94278 2.98248 3.01609 3.02885 3.05665 3.08071 3.09381 3.11189 3.12046 3.12690 3.13983 3.16470 3.16614 3.17604 3.19755 3.21557 3.24040 3.24620 3.26245 3.26693 3.28013 3.28638 3.29117 3.31255 3.33473 3.34857 3.36688 3.38085 3.38732 3.42524 3.45293 3.54023 3.60128 3.62347 3.66503 3.66744 3.68297 3.77492 3.81099 3.82272 3.82979 3.83918 3.85079 3.85081 3.91011 3.93783 3.94507 3.95862 3.96956 4.00760 4.08016 4.09672 4.13382 4.18082 4.18735 4.19018 4.20151 4.23179 4.33627 4.41266 4.44924 4.46908 4.49710 4.50095 4.52419 4.54182 4.54809 4.55476 4.58663 4.58752 4.60176 4.61796 4.62057 4.63238 4.66333 4.68149 4.69083 4.73069 4.73532 4.77887 4.79298 4.81119 4.82518 4.83712 4.85568 4.86715 4.91180 4.92224 4.93964 4.96821 4.96846 4.97755 4.99244 4.99917 5.02305 5.05269 5.06721 5.07163 5.07412 5.07816 5.09294 5.09704 5.10176 5.13126 5.13541 5.15259 5.18483 5.19080 5.21774 5.24964 5.25665 5.28710 5.29652 5.30277 5.31343 5.31733 5.33811 5.37938 5.38433 5.39153 5.40711 5.42491 5.46108 5.46723 5.47392 5.53702 5.56640 5.57345 5.58856 5.61097 5.63379 5.64274 5.65026 5.65254 5.69625 5.70129 5.79662 6.00917 6.25649 6.31076 6.33611 6.37561 6.44001 6.44178 6.50790 6.51434 6.52123 6.52261 6.53603 6.53810 6.55978 6.57486 6.60124 6.62003 6.64731 6.68269 6.73941 6.74779 6.77075 6.79782 6.83569 6.84781 6.85163 6.86512 6.87395 6.89256 6.90143 6.91990 6.96492 6.97025 7.03256 7.04139 7.09447 7.21643 7.23886 7.28108 7.32772 7.33724 7.58170 7.89303 7.91575 14.16172 14.17438 14.20322 14.22011 14.22761 14.23288 14.24302 14.25407 14.27038 14.27714 14.28816 14.30152 14.30691 14.31369 14.31629 14.33520 14.37541 14.43327 14.52016 14.52669 14.52970 14.54698 14.61906 14.67000 14.75864 14.80277 14.84644 14.89587 14.92266 14.93938 15.86997 19.20629 19.21441 19.22245 19.22760 19.24169 19.25228 19.26588 19.29659 19.33935 19.37770 19.41383 19.44811 19.46243 19.50250 19.52502 49.79157 49.83976 49.84741 49.88664 49.89303 49.99292 66.84172 66.93064 66.95420 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 1.136749 -0.379469 -0.417684 -0.446597 -0.857178 0.678597 0.406740 0.268421 0.258266 0.265161 -0.684515 0.560203 -0.677735 0.499367 0.582025 0.257164 -0.494061 0.252420 -0.593189 0.358532 -0.581561 0.341207 0.267136 1.00000 -3.7663 -1.3812 0.0535 4.0119 23.2645 -38.1330 -47.0661 6.2218 -0.3320 -5.0111 43.9093 -17.4881 -26.4212 6.2218 -0.3320 -5.0111 -127.5404 6.5169 4.7091 -48.0963 -99.0820 -35.8275 20.6670 5.5583 -5.3213 -6.0345 -889.1110 -331.6023 -284.4152 429.5219 -185.8758 -47.2751 -30.0476 -37.1206 -7.2699 -156.4373 -326.5683 -124.1001 -82.4568 58.5498 47.6463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF24 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9449043 RMSD=8.416e-09 Dipole=1.2241041,0.9184039,-0.3866425 Quadrupole=23.6518907,-3.9440077,-19.707883,18.4484176,-1.5400734,-4.6113163 PG=C01 [X(B1F3H13O6)] 0 -0.5383542297 -0.1487701868 0.5449960299 0 -0.7786451772 -1.4180626298 0.0464485087 0 0.2617772282 -0.1727316673 1.6945205584 0 0.0752327873 0.6511995122 -0.4541809051 0 -1.8408620643 0.5083980548 0.9175861299 0 -2.7869223272 0.1806853518 0.3952757072 0 1.670890678 0.7007162208 -0.7799871687 0 3.5471730425 -1.0948177574 1.7865295106 0 4.4219753211 2.9312857317 -2.0461596007 0 -3.4663262505 -3.3712652702 -1.2562286737 0 2.6577695652 0.6187912089 -0.7326224037 0 3.1237696871 1.4982543245 -0.9133872328 0 -3.8430022746 -0.2516544406 -0.1874205335 0 -3.6768194672 -1.1425680592 -0.6160364519 0 2.8955422588 0.2058692156 0.192269923 0 -4.2601936588 0.3365321471 -0.82749881 0 3.8812117969 2.807187342 -1.2578762674 0 3.9499574352 3.6065821405 -0.7242371829 0 2.9960655733 -0.3414837865 1.5467443463 0 2.1078451786 -0.4739583081 1.9192501571 0 -3.0648120014 -2.4967810688 -1.2238844615 0 -2.1453542191 -2.5986825782 -0.9425573223 0 -1.9547062002 0.6390991907 1.8668575141