Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF53 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0618;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.9141,-.1863;-1.8419,.5099,-1.2033; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071887/Gau-38712.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071887/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF53 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 7H2O-BF3/ CONF53 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -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 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0422 1.0319 1.0239 1.4684 1.5054 0.9958 1.6555 0.9895 0.9629 1.749 1.6971 1.6952 1.5298 0.9647 1.4556 0.9645 0.9626 0.9816 0.9886 0.9646 0.9628 0.9687 1.4256 1.3973 1.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8236 105.6959 105.5443 105.8158 108.9048 108.8139 114.7864 113.1717 105.2266 107.5383 113.2029 112.4877 108.2529 104.9185 104.935 105.4986 102.2478 104.6106 106.0158 104.3894 104.4481 104.4521 100.4638 103.8605 111.1994 111.7357 107.594 107.3824 108.4787 110.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 4 3 1 6 1 2 5 4 3 1 6 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2923 177.8237 175.7312 174.3368 173.5646 175.6239 183.2103 176.4488 181.052 181.0038 179.2667 178.2668 180.8419 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 57.8162 -66.3318 170.4131 46.2651 14.2108 -97.1616 126.1539 14.7815 15.2575 124.7177 -96.6587 12.8015 -70.4226 38.4188 170.0774 -81.0812 44.9276 153.7691 79.162 -29.9565 -162.8649 88.0166 -36.5987 -145.7172 -64.9611 -171.9694 170.2279 63.2195 57.5279 -49.4804 -147.3121 -38.3601 -36.3183 72.6337 50.3619 170.3346 -68.2996 -71.7986 48.1742 169.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 801.2521776669 25 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= 326 RedAO= T EigKep= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 100 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00133 0.00256 0.00316 0.00430 0.00545 0.00738 0.00793 0.01051 0.01142 0.01177 0.01370 0.01609 0.01872 0.02092 0.02149 0.02511 0.02732 0.03076 0.03369 0.03670 0.03718 0.04142 0.04433 0.04809 0.05193 0.05800 0.06036 0.06313 0.06768 0.06973 0.07303 0.07670 0.07818 0.08129 0.08704 0.08871 0.09480 0.09917 0.10552 0.11579 0.12529 0.12954 0.14229 0.15467 0.21106 0.24499 0.25347 0.32770 0.35849 0.37834 0.39143 0.40820 0.41954 0.44316 0.45354 0.47648 0.49536 0.50227 0.50874 0.53962 0.54369 0.54612 0.54964 0.55465 0.55777 0.57346 0.59248 1.64622 -5.02179786e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94646 1.94309 1.92880 2.89983 2.91781 1.86986 3.27440 1.86724 1.82446 3.34726 3.33002 3.29449 2.96445 1.82406 2.73228 1.83310 1.82410 1.85852 1.86273 1.83677 1.82505 1.83934 2.73862 2.65840 2.68521 1.85172 1.80608 1.81228 1.85683 1.79806 1.74995 2.05532 2.04361 1.91370 1.91636 1.95042 1.95485 1.88481 1.73195 1.84645 1.93533 1.75071 1.83728 1.86775 1.71069 1.82043 1.91839 1.83925 1.82797 1.94565 1.96625 1.89083 1.87454 1.86943 1.91476 3.11999 3.15513 3.05104 2.99083 2.94913 2.97197 3.04338 3.31253 2.95838 3.09933 3.19728 3.11001 3.07439 3.25813 1.08291 -1.06865 2.97412 0.82257 0.60974 -1.29126 2.47487 0.57387 -0.20282 1.65507 -2.06449 -0.20659 -1.03994 0.94164 -3.09278 -1.11120 0.78514 2.76672 1.55700 -0.20706 -2.73889 1.78024 -0.30404 -2.06811 -0.88401 -2.83238 -3.07328 1.26153 1.26561 -0.68276 -2.88844 -0.94944 -1.06118 0.87782 0.91895 3.02788 -1.13376 -1.23971 0.86922 2.99076 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00012 0.00004 0.00029 -0.00044 -0.00002 0.00012 0.00001 0.00000 -0.00001 -0.00035 -0.00006 -0.00018 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00011 -0.00003 -0.00003 -0.00002 -0.00004 -0.00016 0.00009 0.00010 -0.00004 0.00015 0.00010 -0.00000 0.00022 0.00005 0.00002 0.00015 -0.00018 0.00002 0.00010 0.00000 0.00001 -0.00018 0.00016 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00019 -0.00008 -0.00020 -0.00005 0.00014 -0.00002 0.00021 0.00016 -0.00002 0.00007 -0.00008 0.00005 0.00026 -0.00010 0.00021 0.00002 0.00011 -0.00009 0.00032 0.00026 0.00020 0.00015 0.00004 0.00006 0.00012 0.00013 0.00018 0.00033 0.00014 0.00029 0.00000 0.00015 0.00006 -0.00002 -0.00005 -0.00012 0.00014 0.00007 0.00003 0.00004 -0.00008 -0.00007 0.00001 0.00003 -0.00044 -0.00047 -0.00036 -0.00039 0.00010 0.00008 0.00010 -0.00018 -0.00019 -0.00018 0.00003 0.00003 -0.00001 -0.00005 -0.00016 0.00001 0.00008 0.00001 0.00000 0.00002 0.00003 -0.00009 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00022 0.00012 -0.00013 0.00010 -0.00026 0.00003 -0.00001 0.00000 -0.00025 -0.00024 -0.00010 0.00005 -0.00018 -0.00003 0.00013 0.00015 0.00005 -0.00025 -0.00014 0.00006 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00010 0.00004 0.00020 0.00022 -0.00019 0.00043 -0.00021 -0.00019 0.00015 0.00003 -0.00004 0.00005 -0.00036 0.00013 0.00007 0.00006 0.00001 0.00000 0.00006 0.00029 0.00005 0.00028 -0.00008 0.00006 -0.00010 0.00005 0.00011 0.00006 0.00010 0.00004 0.00025 0.00020 -0.00019 -0.00034 -0.00002 -0.00017 -0.00039 -0.00054 -0.00004 0.00004 -0.00000 0.00007 0.00017 0.00024 0.00041 0.00030 0.00005 -0.00005 -0.00020 -0.00015 -0.00017 -0.00024 -0.00018 -0.00020 -0.00006 0.00015 0.00003 0.00024 -0.00060 -0.00001 0.00020 0.00002 0.00000 0.00002 -0.00032 -0.00015 -0.00016 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00013 -0.00003 -0.00007 0.00002 0.00019 -0.00004 -0.00004 0.00021 -0.00031 0.00019 0.00009 -0.00000 -0.00003 -0.00019 -0.00008 0.00020 -0.00036 -0.00001 0.00023 0.00015 0.00005 -0.00044 0.00003 0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00009 -0.00004 -0.00001 0.00017 -0.00005 0.00041 0.00000 -0.00003 0.00013 0.00010 -0.00012 0.00010 -0.00010 0.00003 0.00028 0.00008 0.00012 -0.00009 0.00038 0.00055 0.00026 0.00043 -0.00004 0.00011 0.00002 0.00018 0.00029 0.00039 0.00023 0.00033 0.00025 0.00036 -0.00014 -0.00036 -0.00006 -0.00029 -0.00025 -0.00047 -0.00001 0.00008 -0.00009 0.00000 0.00018 0.00027 -0.00003 -0.00017 -0.00031 -0.00045 -0.00011 -0.00007 -0.00007 -0.00042 -0.00038 -0.00038 1.94640 1.94324 1.92883 2.90007 2.91721 1.86985 3.27460 1.86726 1.82447 3.34728 3.32971 3.29434 2.96429 1.82406 2.73228 1.83310 1.82410 1.85853 1.86276 1.83679 1.82505 1.83935 2.73861 2.65840 2.68525 1.85160 1.80605 1.81220 1.85685 1.79825 1.74991 2.05528 2.04382 1.91339 1.91655 1.95051 1.95484 1.88478 1.73176 1.84636 1.93553 1.75035 1.83727 1.86798 1.71084 1.82049 1.91796 1.83928 1.82802 1.94564 1.96625 1.89084 1.87458 1.86939 1.91475 3.11990 3.15510 3.05103 2.99100 2.94908 2.97238 3.04338 3.31250 2.95851 3.09943 3.19716 3.11012 3.07429 3.25816 1.08319 -1.06857 2.97424 0.82248 0.61012 -1.29071 2.47513 0.57430 -0.20287 1.65519 -2.06447 -0.20641 -1.03965 0.94203 -3.09255 -1.11086 0.78540 2.76708 1.55687 -0.20742 -2.73895 1.77995 -0.30429 -2.06858 -0.88402 -2.83230 -3.07337 1.26154 1.26579 -0.68249 -2.88847 -0.94961 -1.06149 0.87738 0.91884 3.02781 -1.13383 -1.24013 0.86884 2.99038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001020 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.454022e-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 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.03 1.0282 1.0207 1.5345 1.544 0.9895 1.7327 0.9881 0.9655 1.7713 1.7622 1.7434 1.5687 0.9653 1.4459 0.97 0.9653 0.9835 0.9857 0.972 0.9658 0.9733 1.4492 1.4068 1.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.0958 103.4805 103.8359 106.3886 103.0214 100.2647 117.7609 117.0905 109.647 109.7996 111.7508 112.0044 107.9918 99.2332 105.7936 110.8863 100.3081 105.2682 107.014 98.0156 104.3032 109.9157 105.3813 104.7348 111.4773 112.6576 108.3364 107.4033 107.1103 109.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 15 17 2 3 4 6 8 15 11 16 13 19 7 13 16 11 16 13 19 7 13 5 4 3 1 6 1 2 5 4 3 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.7622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7759 174.8117 171.3621 168.9727 170.2816 174.3728 189.7939 169.5025 177.5783 183.1907 178.1907 176.1495 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 62.0463 -61.2289 170.4047 47.1296 34.9355 -73.9837 141.7997 32.8806 -11.621 94.8286 -118.2864 -11.8368 -59.5843 53.9519 -177.2031 -63.6669 44.9854 158.5215 89.2096 -11.8638 -156.9266 102.0 -17.4204 -118.4938 -50.6499 -162.2833 -176.0861 72.2804 72.5141 -39.1194 -165.4956 -54.399 -60.8011 50.2955 52.6518 173.4848 -64.9599 -71.0301 49.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251052201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0619;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.914,-.1863;-1.8419,.5099,-1.2033; 0.000000 1.042183 0.000000 1.031939 1.676133 0.000000 2.987303 2.015870 3.173396 0.000000 4.094955 3.868888 3.364266 3.380900 0.000000 4.334725 4.090207 3.696343 3.636266 0.989530 0.000000 2.550659 2.980693 2.965292 4.586724 5.220584 4.967959 0.000000 1.023926 1.646800 1.636961 3.529886 4.460285 4.485181 1.529776 0.000000 4.948690 4.773752 4.139942 4.209451 0.962932 1.557496 6.093242 5.344113 0.000000 3.001881 3.249934 3.640819 4.778633 5.912870 5.639638 0.964744 2.039709 6.823786 0.000000 2.509609 1.468416 3.002454 0.995760 4.030991 4.181846 3.937264 2.927666 4.929060 3.991822 0.000000 2.892780 1.953388 3.385678 1.554614 4.144242 4.063374 3.638504 2.991565 5.074021 3.610249 0.964495 0.000000 4.169860 3.384357 3.979307 1.655506 2.726266 3.179993 5.846878 4.791925 3.278786 6.191687 2.650723 3.042009 0.000000 4.877802 4.024129 4.744446 2.125754 3.137913 3.367218 6.271898 5.380316 3.627430 6.551121 3.058026 3.211922 0.962552 0.000000 4.001243 3.389390 3.599397 2.096096 1.748950 2.271439 5.544965 4.560140 2.323393 6.021633 3.002417 3.286433 0.981564 1.538384 0.000000 2.536176 3.032589 1.505426 3.970487 2.683900 3.138717 3.933772 2.947342 3.208967 4.771735 4.113418 4.445479 4.209029 4.973936 3.541286 0.000000 2.966593 3.152038 2.016178 3.577268 1.697147 2.223209 4.294370 3.377148 2.256912 5.097213 3.919462 4.186982 3.528609 4.220606 2.738297 0.988639 0.000000 2.909082 3.525437 1.979500 4.613121 3.078627 3.281098 3.632155 2.999167 3.566218 4.554747 4.660996 4.832114 4.930105 5.607166 4.199958 0.964570 1.543911 0.000000 5.075863 4.826010 4.629463 4.483992 2.682899 1.695190 4.862770 4.893011 3.125602 5.437805 4.815701 4.354756 4.348680 4.263298 3.619690 4.300063 3.570604 4.133822 0.000000 5.371072 5.297704 4.835375 5.232198 3.075302 2.148352 4.932540 5.105679 3.385598 5.597802 5.504939 5.070634 5.129100 5.134583 4.322135 4.321156 3.692595 3.961787 0.962836 0.000000 4.467811 4.207504 4.178030 4.071760 2.989361 2.099666 4.019780 4.167069 3.650963 4.526890 4.224002 3.663005 4.295646 4.256642 3.682528 4.141428 3.552167 3.956337 0.968730 1.520651 0.000000 3.358044 3.579809 3.453368 4.700682 4.686301 4.189504 1.455601 2.492712 5.506488 2.030699 4.261658 3.753804 5.702867 5.978087 5.258893 4.010615 4.102569 3.561603 3.697196 3.682971 2.851560 0.000000 3.419020 3.223574 3.526381 3.744011 3.995949 3.412750 2.377333 2.825538 4.865273 2.701296 3.435127 2.758903 4.662096 4.781201 4.294412 4.105174 3.891181 3.908814 2.837023 3.169486 1.881273 1.425555 0.000000 4.665878 4.855257 4.833916 5.880392 5.880096 5.249394 2.361665 3.727473 6.654062 2.534017 5.390695 4.742545 6.898081 7.055277 6.476516 5.353434 5.428934 4.808956 4.372149 4.251826 3.543832 1.397253 2.274786 0.000000 3.592350 4.015363 3.289460 5.128281 4.189749 3.730549 2.302626 2.919061 4.862167 3.155074 4.892100 4.555200 5.828636 6.193559 5.187712 3.316609 3.443883 2.623809 3.408183 3.099613 2.844375 1.397649 2.290990 2.295342 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2253,-2.1235,.8267;.7684,-2.0559,-.0603;.5565,-1.377,1.4575;2.2468,-1.3387,-1.228;2.2671,1.4245,.72;1.5988,1.9404,.2038;-2.1189,-1.3549,.1788;-.7363,-1.8702,.5828;2.818,2.0782,1.1632;-2.4446,-1.9219,-.5305;1.4624,-1.94,-1.3491;.856,-1.4468,-1.9142;3.5156,-.3052,-.9777;3.6321,.1652,-1.8093;3.1258,.3596,-.3697;.9576,-.2442,2.3643;1.4522,.397,1.7973;.1285,.2046,2.5683;.3955,2.712,-.7074;-.1498,3.1616,-.0536;-.1406,1.9498,-.9721;-2.1211,.0535,-.1888;-1.0989,.3396,-1.1403;-3.3387,.4384,-.7558;-1.8672,.7929,.9698; 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0.8911028 0.4846267 0.4469402 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 2.53292435e+00 1.10017534e+00 -1.56180781e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000958856 0.000831183 0.000296293 -0.001496571 0.002374966 -0.000861269 -0.000577130 -0.000454961 0.002236590 -0.000014814 -0.000096806 0.000255823 0.000756528 0.000497294 0.001262168 -0.000323327 -0.000736639 -0.000312668 -0.001125675 0.001437967 0.002718461 0.000078234 -0.000051137 -0.000291546 0.002177301 0.000713251 -0.002018790 -0.000403167 -0.000743947 -0.000319820 0.001259764 -0.000478857 0.001961157 -0.001842492 -0.002042933 -0.000069740 0.001754615 0.001403189 0.001481582 0.001420699 -0.003211339 0.000288765 -0.001101022 0.001133471 -0.002554028 0.001224439 0.001570962 -0.000589212 0.001176921 -0.000892319 -0.000169768 -0.002708996 0.000424988 -0.001502795 0.002404077 -0.001734067 -0.000277615 -0.001735463 0.000674326 -0.003274257 -0.003206013 0.000727119 0.004258701 0.000538651 0.004253796 0.006372314 0.007812349 -0.005447859 0.001108891 -0.009793342 -0.004642250 -0.001379198 0.002765577 0.004490603 -0.008620037 0.009793342 0.002639901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075002455780 -860.075003034718 -0.000000578938 -860.075003036042 -0.000000001324 -860.075003041194 -0.000000005152 -860.075003041361 -0.000000000167 -860.075003041352 0.000000000010 -860.075003041 6 8.572794110923e+02 -3.660448670909e+03 1.132346199905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT45972.500S Tue Apr 25 12:38:19 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.763363 0.517208 0.502347 0.470892 -0.796554 0.463916 -0.840872 0.527934 0.338622 0.330973 -0.718615 0.311386 -0.753579 0.320704 0.436967 -0.711393 0.450544 0.312812 -0.639684 0.303928 0.327940 0.949843 -0.463069 -0.428417 -0.450472 -0.00000 -24.64856 -24.64659 -24.64043 -19.17542 -19.13442 -19.13372 -19.13224 -19.13217 -19.12638 -19.12615 -6.85754 -1.19926 -1.15689 -1.15392 -1.08141 -1.03218 -1.02469 -1.02028 -1.01421 -1.00926 -1.00559 -0.57958 -0.56977 -0.56633 -0.54795 -0.54546 -0.53960 -0.53786 -0.53323 -0.52437 -0.50168 -0.49634 -0.44237 -0.43919 -0.42654 -0.42199 -0.41702 -0.41433 -0.40792 -0.40163 -0.39040 -0.38745 -0.38589 -0.37205 -0.36359 -0.33506 -0.33424 -0.33287 -0.32873 -0.32651 -0.32558 -0.00566 0.01797 0.02810 0.03364 0.05500 0.06624 0.07961 0.09998 0.10271 0.11202 0.11639 0.12801 0.13448 0.14470 0.14557 0.15512 0.15958 0.16262 0.17400 0.17943 0.18164 0.18988 0.19634 0.20115 0.20531 0.21095 0.21808 0.22634 0.23077 0.24021 0.24867 0.25305 0.25530 0.26299 0.26543 0.26767 0.27336 0.27948 0.28273 0.28768 0.29035 0.29843 0.30063 0.30659 0.30967 0.31446 0.32990 0.33550 0.34878 0.37278 0.38294 0.39177 0.39724 0.40683 0.43337 0.44890 0.45462 0.47085 0.48723 0.50171 0.50417 0.51332 0.51862 0.52508 0.52748 0.54571 0.56085 0.56674 0.57434 0.58049 0.58662 0.61329 0.61986 0.63370 0.63901 0.65661 0.66338 0.68396 0.69160 0.77187 0.92892 0.95583 0.96097 0.97016 0.97749 0.97947 0.99293 0.99828 1.01296 1.01625 1.02478 1.03588 1.03735 1.06316 1.06904 1.07859 1.09380 1.09951 1.11331 1.12601 1.14481 1.15593 1.18394 1.19978 1.22261 1.23794 1.24695 1.26467 1.27814 1.29375 1.31656 1.32707 1.33716 1.34600 1.34833 1.35736 1.36830 1.37719 1.38949 1.40467 1.41237 1.41546 1.44028 1.44972 1.45747 1.46904 1.47207 1.49406 1.50307 1.51627 1.54438 1.55742 1.57118 1.59612 1.60888 1.62611 1.63271 1.64066 1.66794 1.67415 1.69640 1.71646 1.72792 1.74135 1.75167 1.78144 1.80923 1.82571 1.85915 1.99482 2.01782 2.02711 2.03144 2.04164 2.05648 2.08158 2.11988 2.19088 2.19681 2.20255 2.27928 2.28639 2.30532 2.32700 2.35531 2.37959 2.40439 2.43933 2.45728 2.49879 2.58754 2.61438 2.62620 2.65354 2.69627 2.71826 2.72530 2.73569 2.74583 2.78691 2.80459 2.84346 2.88581 2.91796 3.07462 3.09090 3.10103 3.11058 3.11993 3.12406 3.12550 3.13466 3.14554 3.16161 3.17208 3.19531 3.21463 3.27628 3.28537 3.30683 3.31957 3.32328 3.33535 3.34336 3.46532 3.50094 3.65733 3.70172 3.70837 3.71994 3.72803 3.78259 3.79731 3.81152 3.82385 3.84306 3.84912 3.86171 3.87195 3.88222 3.89727 3.90244 3.91092 3.92241 3.92727 3.93868 3.94971 3.96743 4.09183 4.21567 4.23043 4.35634 4.64816 4.66161 4.98341 4.99466 5.00407 5.01691 5.04563 5.05725 5.21466 5.29080 5.38131 5.39206 5.41150 5.42778 5.46990 5.55301 5.63601 5.64637 5.66040 5.66794 5.67275 5.70236 5.72004 6.31403 6.32376 6.37172 6.42661 6.43279 6.45373 6.53367 6.61691 6.64830 14.54583 49.87355 49.88238 49.90517 49.92471 49.93180 49.93975 49.97397 66.83720 66.84138 66.86086 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.656012 0.471515 0.463583 0.446924 -0.750827 0.427476 -0.812579 0.499538 0.347407 0.335391 -0.696649 0.305996 -0.743139 0.321166 0.409806 -0.692394 0.416502 0.312269 -0.666532 0.312120 0.336212 1.007407 -0.485917 -0.430162 -0.479100 0.00000 2.52749334e+00 1.03050391e+00 -7.69912470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4242 2.6193 -0.1957 6.9405 -74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907 -3.6566 7.8592 -4.2026 20.8838 0.9961 6.1907 78.9069 48.4347 -20.7395 -6.9384 17.3696 -5.7474 14.5411 8.8310 16.0590 -1.2503 -1813.2489 -706.0875 -647.0154 239.5531 -34.8531 59.1670 36.1003 -29.5378 13.9013 -396.5882 -325.2471 -255.3861 47.5959 61.7681 27.4302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.075003 4.279E-9 1.015E-5 -4.4355559,-4.4824742,8.9180301,-6.1236834,-13.7429137,1.5614471 C01 [X(B1F3H14O7)] 2.4623889 -0.6310051 -0.9972772 -0.000000533 0.000000968 0.000009598 -0.000008065 0.000017281 -0.000018872 0.000000734 0.000009876 -0.000024965 -0.000010447 0.000017612 -0.000001284 0.000001344 -0.000011493 -0.000010416 0.000000244 -0.000007516 0.000006904 0.000008854 0.000003951 -0.000012052 -0.000006936 0.000005533 -0.000010719 0.000008732 -0.000007781 0.000008686 -0.000007303 0.000006171 -0.000012397 -0.000001327 -0.000020282 0.000026803 -0.000003693 0.000014040 -0.000002081 0.000000130 -0.000005318 0.000005738 0.000001103 0.000002010 0.000012970 -0.000000376 0.000002532 0.000017947 0.000005481 -0.000021668 0.000018797 0.000000773 0.000006057 -0.000008012 -0.000000675 -0.000003610 -0.000017920 -0.000003769 -0.000006937 0.000013179 0.000015388 -0.000003668 0.000000322 0.000000106 -0.000006234 0.000010274 0.000004803 0.000001225 0.000013130 -0.000000147 0.000009442 -0.000001797 -0.000009883 -0.000001887 -0.000010911 0.000005461 -0.000000305 -0.000012921 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF53 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; Optimization 7H2O-BF3/ CONF53 water 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF53/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 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.03 1.0282 1.0207 1.5345 1.544 0.9895 1.7327 0.9881 0.9655 1.7713 1.7622 1.7434 1.5687 0.9653 1.4459 0.97 0.9653 0.9835 0.9857 0.972 0.9658 0.9733 1.4492 1.4068 1.421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.0958 103.4805 103.8359 106.3886 103.0214 100.2647 117.7609 117.0905 109.647 109.7996 111.7508 112.0044 107.9918 99.2332 105.7936 110.8863 100.3081 105.2682 107.014 98.0156 104.3032 109.9157 105.3813 104.7348 111.4773 112.6576 108.3364 107.4033 107.1103 109.7078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 4 3 1 6 1 2 5 4 3 1 6 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.7622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7759 174.8117 171.3621 168.9727 170.2816 174.3728 189.7939 169.5025 177.5783 183.1907 178.1907 176.1495 186.6769 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 62.0463 -61.2289 170.4047 47.1296 34.9355 -73.9837 141.7997 32.8806 -11.621 94.8286 -118.2864 -11.8368 -59.5843 53.9519 -177.2031 -63.6669 44.9854 158.5215 89.2096 -11.8638 -156.9266 102.0 -17.4204 -118.4938 -50.6499 -162.2833 -176.0861 72.2804 72.5141 -39.1194 -165.4956 -54.399 -60.8011 50.2955 52.6518 173.4848 -64.9599 -71.0301 49.8029 171.3582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00100 0.00211 0.00232 0.00283 0.00318 0.00364 0.00512 0.00575 0.00638 0.00746 0.00865 0.00968 0.01068 0.01208 0.01296 0.01377 0.01386 0.01525 0.01622 0.01767 0.01880 0.02034 0.02079 0.02181 0.02319 0.02450 0.02786 0.02953 0.03253 0.03419 0.03708 0.03899 0.04204 0.04862 0.05438 0.06001 0.06165 0.06538 0.07010 0.07562 0.07858 0.08245 0.09431 0.11268 0.15887 0.16823 0.19173 0.22856 0.25796 0.28457 0.32977 0.34111 0.35716 0.35880 0.38839 0.42584 0.44453 0.45261 0.45667 0.46381 0.48812 0.49477 0.50479 0.52443 0.52532 0.52653 0.52677 1.19315 Angle between quadratic step and forces= 64.62 degrees. 1 2 0.00064094 0.00000039 0.00000030 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94646 1.94309 1.92880 2.89983 2.91781 1.86986 3.27440 1.86724 1.82446 3.34726 3.33002 3.29449 2.96445 1.82406 2.73228 1.83310 1.82410 1.85852 1.86273 1.83677 1.82505 1.83934 2.73862 2.65840 2.68521 1.85172 1.80608 1.81228 1.85683 1.79806 1.74995 2.05532 2.04361 1.91370 1.91636 1.95042 1.95485 1.88481 1.73195 1.84645 1.93533 1.75071 1.83728 1.86775 1.71069 1.82043 1.91839 1.83925 1.82797 1.94565 1.96625 1.89083 1.87454 1.86943 1.91476 3.11999 3.15513 3.05104 2.99083 2.94913 2.97197 3.04338 3.31253 2.95838 3.09933 3.19728 3.11001 3.07439 3.25813 1.08291 -1.06865 2.97412 0.82257 0.60974 -1.29126 2.47487 0.57387 -0.20282 1.65507 -2.06449 -0.20659 -1.03994 0.94164 -3.09278 -1.11120 0.78514 2.76672 1.55700 -0.20706 -2.73889 1.78024 -0.30404 -2.06811 -0.88401 -2.83238 -3.07328 1.26153 1.26561 -0.68276 -2.88844 -0.94944 -1.06118 0.87782 0.91895 3.02788 -1.13376 -1.23971 0.86922 2.99076 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00029 0.00003 0.00139 -0.00125 -0.00005 0.00054 0.00002 -0.00001 0.00031 -0.00008 -0.00019 -0.00018 -0.00000 -0.00004 0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00004 0.00005 -0.00013 0.00009 0.00002 0.00004 0.00001 0.00059 -0.00075 0.00018 0.00009 -0.00003 -0.00085 -0.00067 -0.00005 0.00040 -0.00006 -0.00002 0.00060 0.00057 0.00007 -0.00130 0.00028 0.00007 -0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00003 -0.00012 0.00012 0.00016 0.00020 -0.00015 0.00040 -0.00038 0.00009 0.00018 -0.00025 -0.00046 0.00029 -0.00035 0.00017 0.00030 0.00010 0.00021 0.00002 0.00045 0.00098 0.00027 0.00081 -0.00031 0.00009 -0.00035 0.00005 0.00102 0.00142 0.00104 0.00143 0.00085 0.00125 -0.00059 -0.00129 -0.00022 -0.00092 -0.00039 -0.00109 -0.00023 0.00007 -0.00036 -0.00006 0.00037 0.00068 -0.00065 -0.00051 -0.00169 -0.00155 -0.00048 -0.00042 -0.00043 -0.00076 -0.00071 -0.00071 -0.00032 0.00029 0.00003 0.00139 -0.00125 -0.00005 0.00054 0.00002 -0.00001 0.00031 -0.00008 -0.00019 -0.00018 -0.00000 -0.00004 0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00004 0.00005 -0.00013 0.00009 0.00002 0.00003 0.00001 0.00059 -0.00075 0.00018 0.00009 -0.00003 -0.00085 -0.00067 -0.00005 0.00040 -0.00006 -0.00002 0.00060 0.00057 0.00007 -0.00130 0.00028 0.00007 -0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00003 -0.00012 0.00012 0.00016 0.00020 -0.00015 0.00040 -0.00038 0.00009 0.00018 -0.00025 -0.00046 0.00029 -0.00035 0.00017 0.00030 0.00010 0.00021 0.00002 0.00045 0.00098 0.00028 0.00081 -0.00031 0.00009 -0.00036 0.00005 0.00102 0.00142 0.00104 0.00143 0.00085 0.00125 -0.00059 -0.00129 -0.00022 -0.00092 -0.00039 -0.00109 -0.00023 0.00007 -0.00036 -0.00006 0.00037 0.00068 -0.00065 -0.00051 -0.00169 -0.00155 -0.00048 -0.00042 -0.00043 -0.00076 -0.00071 -0.00071 1.94615 1.94338 1.92883 2.90121 2.91656 1.86981 3.27494 1.86726 1.82445 3.34757 3.32995 3.29430 2.96427 1.82406 2.73224 1.83310 1.82409 1.85849 1.86272 1.83678 1.82505 1.83935 2.73860 2.65842 2.68526 1.85168 1.80612 1.81215 1.85692 1.79809 1.74998 2.05533 2.04421 1.91295 1.91655 1.95051 1.95481 1.88397 1.73127 1.84639 1.93573 1.75064 1.83726 1.86835 1.71126 1.82050 1.91709 1.83953 1.82804 1.94562 1.96626 1.89087 1.87459 1.86938 1.91473 3.11987 3.15525 3.05120 2.99103 2.94899 2.97237 3.04300 3.31262 2.95856 3.09907 3.19683 3.11030 3.07404 3.25829 1.08321 -1.06855 2.97434 0.82258 0.61019 -1.29028 2.47515 0.57468 -0.20313 1.65517 -2.06484 -0.20654 -1.03892 0.94306 -3.09174 -1.10976 0.78600 2.76797 1.55642 -0.20835 -2.73911 1.77931 -0.30443 -2.06920 -0.88424 -2.83230 -3.07365 1.26147 1.26598 -0.68209 -2.88909 -0.94995 -1.06287 0.87628 0.91847 3.02746 -1.13419 -1.24047 0.86851 2.99005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002484 0.000641 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.023695e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7639378662 25 25 25 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) -0.0263883097 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.030023 0.000000 1.028239 1.644837 0.000000 3.036771 2.066845 3.215156 0.000000 4.197104 3.916865 3.456426 3.337536 0.000000 4.367722 4.030813 3.702178 3.399545 0.988101 0.000000 2.577671 2.932264 2.933586 4.518633 5.451092 5.161044 0.000000 1.020676 1.610243 1.612766 3.547518 4.663855 4.638418 1.568721 0.000000 5.071333 4.848267 4.262465 4.218232 0.965464 1.564223 6.316228 5.552478 0.000000 3.070778 3.264243 3.647892 4.759376 6.166835 5.847590 0.965251 2.102003 7.068420 0.000000 2.555638 1.534522 2.996381 0.989488 3.953896 3.903648 3.760151 2.884128 4.892290 3.880641 0.000000 2.816941 1.942526 3.146892 1.562862 3.876016 3.589756 3.341899 2.847761 4.822027 3.474883 0.970035 0.000000 4.221104 3.439222 4.059550 1.732738 2.744275 3.098308 5.963005 4.901007 3.351076 6.345311 2.719142 3.146937 0.000000 5.047795 4.201383 4.911260 2.264225 3.189960 3.365717 6.562811 5.640159 3.677210 6.891671 3.220474 3.506375 0.965271 0.000000 4.108650 3.480452 3.721677 2.139977 1.771293 2.214165 5.746078 4.746234 2.379640 6.257343 3.038899 3.269396 0.983484 1.548864 0.000000 2.563032 3.017547 1.544038 4.013763 2.740822 3.035280 3.758871 2.889651 3.326255 4.641420 4.056744 4.021756 4.373130 5.159244 3.712340 0.000000 3.015327 3.159966 2.060671 3.606188 1.762173 2.168443 4.317223 3.443661 2.363666 5.150503 3.867351 3.828265 3.662473 4.386783 2.888194 0.985713 0.000000 2.804822 3.256465 1.935802 4.300815 3.069301 3.055445 3.239912 2.783919 3.670693 4.174341 4.213928 3.960897 4.850920 5.545238 4.173740 0.971974 1.545885 0.000000 4.916739 4.516665 4.456906 3.917362 2.723375 1.743369 4.856321 4.848143 3.215624 5.418252 4.145675 3.459353 4.124503 4.162036 3.488074 4.009757 3.422423 3.617946 0.000000 5.430434 5.176508 4.884913 4.812221 3.213320 2.262547 5.093835 5.265646 3.535524 5.717926 4.981474 4.261847 5.006030 5.071298 4.290572 4.217638 3.720184 3.681275 0.965775 0.000000 4.266775 3.877214 3.942736 3.554071 3.080132 2.210632 3.955722 4.069317 3.765742 4.469003 3.562431 2.768619 4.168713 4.317374 3.653484 3.757720 3.360459 3.272834 0.973338 1.535672 0.000000 3.310780 3.422855 3.342457 4.469100 4.882290 4.368209 1.445862 2.496483 5.691016 2.016939 3.875447 3.169490 5.749248 6.209741 5.398949 3.700918 4.036503 2.960147 3.705939 3.823549 2.804985 0.000000 3.367896 3.040818 3.446020 3.426007 4.239470 3.631369 2.392720 2.846021 5.100383 2.702179 2.921469 2.035472 4.702488 5.020161 4.449725 3.885120 3.888866 3.339574 2.817015 3.237200 1.845536 1.449215 0.000000 4.656311 4.744127 4.736333 5.652733 6.050436 5.405409 2.374149 3.763927 6.800804 2.550762 5.021995 4.218306 6.953884 7.306759 6.614219 5.002318 5.324431 4.169966 4.378986 4.311850 3.522772 1.406764 2.301900 0.000000 3.493441 3.797771 3.103737 4.826616 4.256412 3.796349 2.324285 2.898334 4.924539 3.176468 4.465115 3.855226 5.769480 6.288587 5.204600 2.859080 3.237279 1.936335 3.396595 3.280616 2.744942 1.420953 2.308907 2.312201 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0237,-2.1575,.8523;.5252,-2.0341,-.0389;.3477,-1.4011,1.4689;1.9855,-1.2854,-1.2954;2.557,1.1888,.8705;1.9555,1.7197,.2937;-2.2835,-1.2221,.1842;-.9353,-1.8926,.6242;3.1341,1.8209,1.3171;-2.6891,-1.7376,-.5241;1.0857,-1.6771,-1.422;.5022,-.9332,-1.6392;3.5501,-.6485,-.9097;3.9265,-.1796,-1.6648;3.301,.0531,-.2671;.6251,-.1295,2.2995;1.373,.3422,1.8638;-.1625,.377,2.0392;.7858,2.4105,-.799;.3101,3.1279,-.3611;.1171,1.7163,-.934;-2.0963,.1614,-.1917;-1.0466,.3053,-1.1805;-3.2613,.7398,-.7275;-1.6877,.8862,.9602; 0.8911028 0.4846267 0.4469402 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075003041342 -860.075003041 1 8.572794084823e+02 -3.660448668233e+03 1.132346199839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 1.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D+00 1.74D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.71D-02 2.53D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.00D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.59D-07 3.21D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.86D-10 1.54D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.63D-13 3.13D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.243 1.087 90.963 0.878 1.797 92.498 92.141 0.689 86.352 1.218 2.033 87.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4354.200S Tue Apr 25 12:47:30 2023 -24.64856 -24.64659 -24.64043 -19.17542 -19.13442 -19.13372 -19.13224 -19.13217 -19.12638 -19.12615 -6.85754 -1.19926 -1.15689 -1.15392 -1.08141 -1.03218 -1.02469 -1.02028 -1.01421 -1.00926 -1.00559 -0.57958 -0.56977 -0.56633 -0.54795 -0.54546 -0.53960 -0.53786 -0.53323 -0.52437 -0.50168 -0.49634 -0.44237 -0.43919 -0.42654 -0.42199 -0.41702 -0.41433 -0.40792 -0.40163 -0.39040 -0.38745 -0.38588 -0.37205 -0.36359 -0.33506 -0.33424 -0.33287 -0.32873 -0.32651 -0.32558 -0.00566 0.01797 0.02810 0.03364 0.05500 0.06624 0.07961 0.09998 0.10271 0.11202 0.11639 0.12801 0.13448 0.14470 0.14557 0.15512 0.15958 0.16262 0.17400 0.17943 0.18164 0.18988 0.19634 0.20115 0.20531 0.21095 0.21808 0.22634 0.23077 0.24021 0.24867 0.25305 0.25530 0.26299 0.26543 0.26767 0.27336 0.27948 0.28273 0.28768 0.29035 0.29843 0.30063 0.30659 0.30967 0.31446 0.32990 0.33550 0.34878 0.37278 0.38294 0.39177 0.39724 0.40683 0.43337 0.44890 0.45462 0.47085 0.48723 0.50171 0.50417 0.51332 0.51862 0.52508 0.52748 0.54571 0.56085 0.56674 0.57434 0.58049 0.58662 0.61329 0.61986 0.63370 0.63901 0.65661 0.66338 0.68396 0.69160 0.77187 0.92891 0.95583 0.96097 0.97016 0.97749 0.97947 0.99293 0.99828 1.01296 1.01625 1.02478 1.03588 1.03735 1.06316 1.06904 1.07859 1.09380 1.09951 1.11331 1.12601 1.14481 1.15593 1.18394 1.19978 1.22261 1.23794 1.24695 1.26467 1.27814 1.29375 1.31656 1.32707 1.33716 1.34599 1.34833 1.35736 1.36830 1.37719 1.38949 1.40467 1.41237 1.41546 1.44028 1.44972 1.45747 1.46904 1.47207 1.49406 1.50307 1.51627 1.54438 1.55742 1.57118 1.59612 1.60888 1.62611 1.63271 1.64066 1.66794 1.67415 1.69640 1.71646 1.72792 1.74135 1.75167 1.78144 1.80923 1.82571 1.85915 1.99482 2.01782 2.02711 2.03144 2.04164 2.05648 2.08158 2.11988 2.19088 2.19681 2.20255 2.27928 2.28639 2.30532 2.32700 2.35531 2.37959 2.40439 2.43933 2.45728 2.49879 2.58754 2.61438 2.62620 2.65354 2.69627 2.71826 2.72530 2.73569 2.74583 2.78691 2.80459 2.84346 2.88581 2.91796 3.07462 3.09090 3.10103 3.11058 3.11993 3.12406 3.12550 3.13466 3.14554 3.16161 3.17208 3.19531 3.21463 3.27628 3.28537 3.30683 3.31957 3.32328 3.33535 3.34336 3.46532 3.50094 3.65733 3.70172 3.70837 3.71994 3.72803 3.78259 3.79731 3.81152 3.82385 3.84306 3.84912 3.86171 3.87195 3.88222 3.89727 3.90244 3.91092 3.92241 3.92727 3.93868 3.94971 3.96743 4.09183 4.21567 4.23043 4.35634 4.64816 4.66161 4.98341 4.99466 5.00407 5.01691 5.04563 5.05725 5.21466 5.29080 5.38131 5.39206 5.41150 5.42778 5.46990 5.55301 5.63601 5.64637 5.66040 5.66794 5.67275 5.70236 5.72004 6.31403 6.32376 6.37172 6.42661 6.43279 6.45373 6.53367 6.61691 6.64830 14.54583 49.87355 49.88238 49.90517 49.92471 49.93180 49.93975 49.97397 66.83720 66.84138 66.86086 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.656012 0.471515 0.463583 0.446924 -0.750827 0.427476 -0.812579 0.499537 0.347407 0.335391 -0.696649 0.305996 -0.743139 0.321166 0.409806 -0.692394 0.416502 0.312269 -0.666532 0.312120 0.336212 1.007406 -0.485917 -0.430162 -0.479100 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.778624 0.024056 -0.477188 0.056271 -0.012167 0.036377 -0.018199 1.007406 -0.485917 -0.430162 -0.479100 0.00000 2.52749345e+00 1.03050367e+00 -7.69911699e-02 9.82429997e+01 1.08655449e+00 9.09634169e+01 8.77668120e-01 1.79735961e+00 9.24981127e+01 -0.0012 -0.0010 0.0002 11.1484 11.5658 15.1924 37.6102 39.2889 51.2381 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 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2030 38.8712 51.0073 62.2448 72.7276 77.7686 91.2907 96.2000 104.8102 132.9522 152.1995 200.0312 207.1713 217.5423 238.7190 245.8911 249.3773 293.7158 303.7298 317.8272 322.4747 332.9458 340.3168 361.8620 413.4310 430.2121 438.0068 466.8770 480.8720 495.0491 502.3453 512.7356 554.2180 575.8385 606.7643 721.7121 733.4093 742.7766 826.8241 862.5971 875.2357 913.1285 945.8420 952.4005 987.5839 1040.5259 1135.2058 1411.7157 1605.3949 1616.0045 1622.3907 1634.9205 1662.5300 1762.1895 1781.6384 2513.0505 2607.1662 2839.2195 3296.5370 3319.2893 3388.3095 3448.1573 3655.3018 3704.7995 3738.0258 3817.5571 3827.0504 3827.7177 3829.7137 5.4206 8.0356 5.1020 9.3621 6.5511 6.6694 7.7337 5.7303 7.0403 6.8181 6.1948 5.7246 4.4826 4.9550 1.3272 2.6944 4.2783 1.4757 2.4854 1.3595 3.0490 2.3173 1.7979 3.7233 1.6657 1.0810 1.0653 1.0920 2.7225 2.6183 2.7075 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.075003 9.107E-10 1.015E-5 0.1860606 0.2064887 -859.8685144 -859.8675702 -859.9376178 -4.4355562,-4.4824733,8.9180296,-6.1236823,-13.7429132,1.5614476 C01 [X(B1F3H14O7)] 2.462389 -0.631005 -0.9972771 -1.2831874 0.0357565 0.0226758 0.0630811 -1.1341422 0.2514719 0.0173733 0.2581176 -1.1971308 0.6058448 -0.4726346 0.1480786 -0.4971791 1.3446934 -0.2516618 0.1564817 -0.2385575 0.4584582 0.427001 0.0757128 -0.2838644 0.0772866 0.4392409 -0.2135319 -0.285837 -0.21542 1.5204183 1.0290129 -0.0623143 -0.2991224 -0.0350307 0.3888832 -0.0112719 -0.2816061 -0.007737 0.512186 -1.1495772 0.0092372 -0.0952773 -0.0014933 -1.1109479 0.0721452 -0.1215013 0.0580546 -0.8530664 0.7888521 0.3627155 0.0704243 0.3492134 0.7379522 0.0294997 0.0471573 0.0012531 0.3415898 -1.2299924 -0.0690108 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-0.000010431 0.000000260 -0.000007498 0.000006907 0.000008844 0.000003971 -0.000012041 -0.000006893 0.000005549 -0.000010712 0.000008725 -0.000007784 0.000008695 -0.000007307 0.000006169 -0.000012390 -0.000001329 -0.000020287 0.000026829 -0.000003705 0.000014035 -0.000002092 0.000000122 -0.000005329 0.000005727 0.000001101 0.000002024 0.000012971 -0.000000368 0.000002528 0.000017962 0.000005480 -0.000021673 0.000018791 0.000000770 0.000006060 -0.000008012 -0.000000670 -0.000003606 -0.000017920 -0.000003759 -0.000006944 0.000013183 0.000015381 -0.000003664 0.000000309 0.000000100 -0.000006233 0.000010284 0.000004827 0.000001203 0.000013132 -0.000000145 0.000009442 -0.000001798 -0.000009907 -0.000001897 -0.000010915 0.000005465 -0.000000294 -0.000012939 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF53 water 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7639378662 25 25 25 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) -0.0263883097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030023 0.000000 1.028239 1.644837 0.000000 3.036771 2.066845 3.215156 0.000000 4.197104 3.916865 3.456426 3.337536 0.000000 4.367722 4.030813 3.702178 3.399545 0.988101 0.000000 2.577671 2.932264 2.933586 4.518633 5.451092 5.161044 0.000000 1.020676 1.610243 1.612766 3.547518 4.663855 4.638418 1.568721 0.000000 5.071333 4.848267 4.262465 4.218232 0.965464 1.564223 6.316228 5.552478 0.000000 3.070778 3.264243 3.647892 4.759376 6.166835 5.847590 0.965251 2.102003 7.068420 0.000000 2.555638 1.534522 2.996381 0.989488 3.953896 3.903648 3.760151 2.884128 4.892290 3.880641 0.000000 2.816941 1.942526 3.146892 1.562862 3.876016 3.589756 3.341899 2.847761 4.822027 3.474883 0.970035 0.000000 4.221104 3.439222 4.059550 1.732738 2.744275 3.098308 5.963005 4.901007 3.351076 6.345311 2.719142 3.146937 0.000000 5.047795 4.201383 4.911260 2.264225 3.189960 3.365717 6.562811 5.640159 3.677210 6.891671 3.220474 3.506375 0.965271 0.000000 4.108650 3.480452 3.721677 2.139977 1.771293 2.214165 5.746078 4.746234 2.379640 6.257343 3.038899 3.269396 0.983484 1.548864 0.000000 2.563032 3.017547 1.544038 4.013763 2.740822 3.035280 3.758871 2.889651 3.326255 4.641420 4.056744 4.021756 4.373130 5.159244 3.712340 0.000000 3.015327 3.159966 2.060671 3.606188 1.762173 2.168443 4.317223 3.443661 2.363666 5.150503 3.867351 3.828265 3.662473 4.386783 2.888194 0.985713 0.000000 2.804822 3.256465 1.935802 4.300815 3.069301 3.055445 3.239912 2.783919 3.670693 4.174341 4.213928 3.960897 4.850920 5.545238 4.173740 0.971974 1.545885 0.000000 4.916739 4.516665 4.456906 3.917362 2.723375 1.743369 4.856321 4.848143 3.215624 5.418252 4.145675 3.459353 4.124503 4.162036 3.488074 4.009757 3.422423 3.617946 0.000000 5.430434 5.176508 4.884913 4.812221 3.213320 2.262547 5.093835 5.265646 3.535524 5.717926 4.981474 4.261847 5.006030 5.071298 4.290572 4.217638 3.720184 3.681275 0.965775 0.000000 4.266775 3.877214 3.942736 3.554071 3.080132 2.210632 3.955722 4.069317 3.765742 4.469003 3.562431 2.768619 4.168713 4.317374 3.653484 3.757720 3.360459 3.272834 0.973338 1.535672 0.000000 3.310780 3.422855 3.342457 4.469100 4.882290 4.368209 1.445862 2.496483 5.691016 2.016939 3.875447 3.169490 5.749248 6.209741 5.398949 3.700918 4.036503 2.960147 3.705939 3.823549 2.804985 0.000000 3.367896 3.040818 3.446020 3.426007 4.239470 3.631369 2.392720 2.846021 5.100383 2.702179 2.921469 2.035472 4.702488 5.020161 4.449725 3.885120 3.888866 3.339574 2.817015 3.237200 1.845536 1.449215 0.000000 4.656311 4.744127 4.736333 5.652733 6.050436 5.405409 2.374149 3.763927 6.800804 2.550762 5.021995 4.218306 6.953884 7.306759 6.614219 5.002318 5.324431 4.169966 4.378986 4.311850 3.522772 1.406764 2.301900 0.000000 3.493441 3.797771 3.103737 4.826616 4.256412 3.796349 2.324285 2.898334 4.924539 3.176468 4.465115 3.855226 5.769480 6.288587 5.204600 2.859080 3.237279 1.936335 3.396595 3.280616 2.744942 1.420953 2.308907 2.312201 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0237,-2.1575,.8523;.5252,-2.0341,-.0389;.3477,-1.4011,1.4689;1.9855,-1.2854,-1.2954;2.557,1.1888,.8705;1.9555,1.7197,.2937;-2.2835,-1.2221,.1842;-.9353,-1.8926,.6242;3.1341,1.8209,1.3171;-2.6891,-1.7376,-.5241;1.0857,-1.6771,-1.422;.5022,-.9332,-1.6392;3.5501,-.6485,-.9097;3.9265,-.1796,-1.6648;3.301,.0531,-.2671;.6251,-.1295,2.2995;1.373,.3422,1.8638;-.1625,.377,2.0392;.7858,2.4105,-.799;.3101,3.1279,-.3611;.1171,1.7163,-.934;-2.0963,.1614,-.1917;-1.0466,.3053,-1.1805;-3.2613,.7398,-.7275;-1.6877,.8862,.9602; 0.8911028 0.4846267 0.4469402 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075003041342 -860.075003041 1 8.572794124130e+02 -3.660448670248e+03 1.132346197924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT83.800S Tue Apr 25 12:47:42 2023 -24.64857 -24.64659 -24.64043 -19.17542 -19.13442 -19.13372 -19.13224 -19.13217 -19.12638 -19.12615 -6.85754 -1.19926 -1.15689 -1.15392 -1.08141 -1.03218 -1.02469 -1.02028 -1.01421 -1.00926 -1.00559 -0.57958 -0.56977 -0.56633 -0.54795 -0.54546 -0.53960 -0.53786 -0.53323 -0.52437 -0.50168 -0.49634 -0.44237 -0.43919 -0.42654 -0.42199 -0.41702 -0.41433 -0.40792 -0.40163 -0.39040 -0.38745 -0.38589 -0.37205 -0.36359 -0.33506 -0.33424 -0.33287 -0.32873 -0.32651 -0.32558 -0.00566 0.01797 0.02810 0.03364 0.05500 0.06624 0.07961 0.09998 0.10271 0.11202 0.11639 0.12801 0.13448 0.14470 0.14557 0.15512 0.15958 0.16262 0.17400 0.17943 0.18164 0.18988 0.19634 0.20115 0.20531 0.21095 0.21808 0.22634 0.23077 0.24021 0.24867 0.25305 0.25530 0.26299 0.26543 0.26767 0.27336 0.27948 0.28273 0.28768 0.29035 0.29843 0.30063 0.30659 0.30967 0.31446 0.32990 0.33550 0.34878 0.37278 0.38294 0.39177 0.39724 0.40683 0.43337 0.44890 0.45462 0.47085 0.48723 0.50171 0.50417 0.51332 0.51862 0.52508 0.52748 0.54571 0.56085 0.56674 0.57434 0.58049 0.58662 0.61329 0.61986 0.63370 0.63901 0.65661 0.66338 0.68396 0.69160 0.77187 0.92891 0.95583 0.96097 0.97016 0.97749 0.97947 0.99293 0.99828 1.01296 1.01625 1.02478 1.03588 1.03735 1.06316 1.06904 1.07859 1.09380 1.09951 1.11331 1.12601 1.14481 1.15593 1.18394 1.19978 1.22261 1.23794 1.24695 1.26467 1.27814 1.29375 1.31656 1.32707 1.33716 1.34599 1.34833 1.35736 1.36830 1.37719 1.38949 1.40467 1.41237 1.41546 1.44028 1.44972 1.45747 1.46904 1.47207 1.49406 1.50307 1.51627 1.54438 1.55742 1.57118 1.59612 1.60888 1.62611 1.63271 1.64066 1.66794 1.67415 1.69640 1.71646 1.72792 1.74135 1.75167 1.78144 1.80923 1.82571 1.85915 1.99482 2.01782 2.02711 2.03144 2.04164 2.05648 2.08158 2.11988 2.19088 2.19681 2.20255 2.27928 2.28639 2.30532 2.32700 2.35531 2.37959 2.40439 2.43933 2.45728 2.49879 2.58754 2.61438 2.62620 2.65354 2.69627 2.71826 2.72530 2.73569 2.74583 2.78691 2.80459 2.84346 2.88581 2.91796 3.07462 3.09090 3.10103 3.11058 3.11993 3.12406 3.12550 3.13466 3.14554 3.16161 3.17208 3.19531 3.21463 3.27628 3.28537 3.30683 3.31957 3.32328 3.33535 3.34336 3.46532 3.50094 3.65733 3.70172 3.70837 3.71994 3.72803 3.78259 3.79731 3.81152 3.82385 3.84306 3.84912 3.86171 3.87195 3.88222 3.89727 3.90244 3.91092 3.92241 3.92727 3.93868 3.94971 3.96743 4.09183 4.21567 4.23043 4.35634 4.64816 4.66161 4.98341 4.99466 5.00407 5.01691 5.04563 5.05725 5.21466 5.29080 5.38131 5.39206 5.41150 5.42778 5.46990 5.55301 5.63601 5.64637 5.66040 5.66794 5.67275 5.70236 5.72004 6.31403 6.32376 6.37172 6.42661 6.43279 6.45373 6.53367 6.61691 6.64830 14.54583 49.87355 49.88238 49.90517 49.92471 49.93180 49.93975 49.97397 66.83720 66.84138 66.86086 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.656012 0.471515 0.463583 0.446924 -0.750827 0.427476 -0.812578 0.499538 0.347407 0.335391 -0.696649 0.305996 -0.743139 0.321166 0.409806 -0.692394 0.416502 0.312269 -0.666532 0.312120 0.336212 1.007407 -0.485918 -0.430162 -0.479100 -0.00000 6.4242 2.6193 -0.1957 6.9405 -74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907 -3.6566 7.8592 -4.2026 20.8838 0.9961 6.1907 78.9069 48.4347 -20.7395 -6.9384 17.3696 -5.7474 14.5411 8.8310 16.0590 -1.2503 -1813.2489 -706.0875 -647.0154 239.5532 -34.8531 59.1670 36.1003 -29.5378 13.9013 -396.5882 -325.2471 -255.3861 47.5959 61.7681 27.4302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075003 RMSD=1.227e-09 Dipole=2.4623888,-0.6310052,-0.9972773 Quadrupole=-4.4355558,-4.4824744,8.9180302,-6.1236841,-13.7429141,1.5614469 PG=C01 [X(B1F3H14O7)] 0 0.1544300474 1.7482763733 1.5945809486 0 0.6284699968 0.8709801382 1.8526228359 0 0.4483148604 1.9586349117 0.6319513883 0 2.0158049527 -0.6500023536 1.6688758941 0 2.4928377486 0.1936772357 -1.5248351462 0 1.8495844695 -0.5293160566 -1.7244578635 0 -2.2164124545 0.8431423876 1.1426661008 0 -0.8228352265 1.4706622558 1.4962851231 0 3.0427077795 0.2940955634 -2.3120320023 0 -2.6074164448 0.4491203195 1.932331975 0 1.1372043557 -0.5530485528 2.1135646502 0 0.5076133773 -1.0462759114 1.5646472005 0 3.5496872963 -0.650597936 0.8629069173 0 3.8820684757 -1.5505452526 0.7562978672 0 3.2751951216 -0.3674601504 -0.0380528831 0 0.6710572217 2.1389682994 -0.8852560072 0 1.3810716955 1.5083454817 -1.1494994937 0 -0.1497046186 1.7194009842 -1.1935534559 0 0.6187032631 -1.7603503995 -1.8183809298 0 0.1126194022 -1.6579541461 -2.6345397753 0 -0.0121405821 -1.5494160761 -1.107797024 0 -2.116583699 -0.1058368498 0.0563923323 0 -1.0987941237 -1.1043136583 0.3159552033 0 -3.324134775 -0.7875804504 -0.180314013 0 -1.7247251297 0.5957410164 -1.1155048239 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF53 water 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.7639378662 25 25 25 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) -0.0263883097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030023 0.000000 1.028239 1.644837 0.000000 3.036771 2.066845 3.215156 0.000000 4.197104 3.916865 3.456426 3.337536 0.000000 4.367722 4.030813 3.702178 3.399545 0.988101 0.000000 2.577671 2.932264 2.933586 4.518633 5.451092 5.161044 0.000000 1.020676 1.610243 1.612766 3.547518 4.663855 4.638418 1.568721 0.000000 5.071333 4.848267 4.262465 4.218232 0.965464 1.564223 6.316228 5.552478 0.000000 3.070778 3.264243 3.647892 4.759376 6.166835 5.847590 0.965251 2.102003 7.068420 0.000000 2.555638 1.534522 2.996381 0.989488 3.953896 3.903648 3.760151 2.884128 4.892290 3.880641 0.000000 2.816941 1.942526 3.146892 1.562862 3.876016 3.589756 3.341899 2.847761 4.822027 3.474883 0.970035 0.000000 4.221104 3.439222 4.059550 1.732738 2.744275 3.098308 5.963005 4.901007 3.351076 6.345311 2.719142 3.146937 0.000000 5.047795 4.201383 4.911260 2.264225 3.189960 3.365717 6.562811 5.640159 3.677210 6.891671 3.220474 3.506375 0.965271 0.000000 4.108650 3.480452 3.721677 2.139977 1.771293 2.214165 5.746078 4.746234 2.379640 6.257343 3.038899 3.269396 0.983484 1.548864 0.000000 2.563032 3.017547 1.544038 4.013763 2.740822 3.035280 3.758871 2.889651 3.326255 4.641420 4.056744 4.021756 4.373130 5.159244 3.712340 0.000000 3.015327 3.159966 2.060671 3.606188 1.762173 2.168443 4.317223 3.443661 2.363666 5.150503 3.867351 3.828265 3.662473 4.386783 2.888194 0.985713 0.000000 2.804822 3.256465 1.935802 4.300815 3.069301 3.055445 3.239912 2.783919 3.670693 4.174341 4.213928 3.960897 4.850920 5.545238 4.173740 0.971974 1.545885 0.000000 4.916739 4.516665 4.456906 3.917362 2.723375 1.743369 4.856321 4.848143 3.215624 5.418252 4.145675 3.459353 4.124503 4.162036 3.488074 4.009757 3.422423 3.617946 0.000000 5.430434 5.176508 4.884913 4.812221 3.213320 2.262547 5.093835 5.265646 3.535524 5.717926 4.981474 4.261847 5.006030 5.071298 4.290572 4.217638 3.720184 3.681275 0.965775 0.000000 4.266775 3.877214 3.942736 3.554071 3.080132 2.210632 3.955722 4.069317 3.765742 4.469003 3.562431 2.768619 4.168713 4.317374 3.653484 3.757720 3.360459 3.272834 0.973338 1.535672 0.000000 3.310780 3.422855 3.342457 4.469100 4.882290 4.368209 1.445862 2.496483 5.691016 2.016939 3.875447 3.169490 5.749248 6.209741 5.398949 3.700918 4.036503 2.960147 3.705939 3.823549 2.804985 0.000000 3.367896 3.040818 3.446020 3.426007 4.239470 3.631369 2.392720 2.846021 5.100383 2.702179 2.921469 2.035472 4.702488 5.020161 4.449725 3.885120 3.888866 3.339574 2.817015 3.237200 1.845536 1.449215 0.000000 4.656311 4.744127 4.736333 5.652733 6.050436 5.405409 2.374149 3.763927 6.800804 2.550762 5.021995 4.218306 6.953884 7.306759 6.614219 5.002318 5.324431 4.169966 4.378986 4.311850 3.522772 1.406764 2.301900 0.000000 3.493441 3.797771 3.103737 4.826616 4.256412 3.796349 2.324285 2.898334 4.924539 3.176468 4.465115 3.855226 5.769480 6.288587 5.204600 2.859080 3.237279 1.936335 3.396595 3.280616 2.744942 1.420953 2.308907 2.312201 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0237,-2.1575,.8523;.5252,-2.0341,-.0389;.3477,-1.4011,1.4689;1.9855,-1.2854,-1.2954;2.557,1.1888,.8705;1.9555,1.7197,.2937;-2.2835,-1.2221,.1842;-.9353,-1.8926,.6242;3.1341,1.8209,1.3171;-2.6891,-1.7376,-.5241;1.0857,-1.6771,-1.422;.5022,-.9332,-1.6392;3.5501,-.6485,-.9097;3.9265,-.1796,-1.6648;3.301,.0531,-.2671;.6251,-.1295,2.2995;1.373,.3422,1.8638;-.1625,.377,2.0392;.7858,2.4105,-.799;.3101,3.1279,-.3611;.1171,1.7163,-.934;-2.0963,.1614,-.1917;-1.0466,.3053,-1.1805;-3.2613,.7398,-.7275;-1.6877,.8862,.9602; 0.8911028 0.4846267 0.4469402 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075003041343 -860.075003041 1 8.572794124130e+02 -3.660448670248e+03 1.132346197924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.8501 157.94 0.0488 0.000 49 53 0.16549 50 52 0.66560 -859.786518342 2 Singlet-A 7.8978 156.99 0.0167 0.000 48 52 -0.14284 49 52 0.59243 50 53 0.19310 51 52 -0.24048 3 Singlet-A 7.9501 155.95 0.0577 0.000 49 52 0.22622 51 52 0.61020 51 53 0.17226 51 54 -0.13518 4 Singlet-A 8.0401 154.21 0.0172 0.000 46 52 -0.15932 48 52 0.61399 48 53 0.11911 49 52 0.18457 5 Singlet-A 8.1357 152.39 0.1317 0.000 46 52 0.59449 47 52 0.23398 48 52 0.22158 6 Singlet-A 8.1467 152.19 0.0189 0.000 46 52 -0.25499 47 52 0.63620 7 Singlet-A 8.5689 144.69 0.0065 0.000 49 52 -0.13785 49 53 -0.27022 50 52 0.17164 50 53 0.58227 50 54 0.11738 8 Singlet-A 8.7100 142.35 0.0151 0.000 51 52 -0.24485 51 53 0.57414 51 54 -0.21658 51 56 0.20788 9 Singlet-A 8.7763 141.27 0.0194 0.000 49 52 -0.18398 49 53 0.58802 50 52 -0.11597 50 53 0.27176 10 Singlet-A 8.8698 139.78 0.0463 0.000 45 52 0.64830 45 53 -0.16396 46 53 0.15782 50 54 0.10201 11 Singlet-A 8.8962 139.37 0.0090 0.000 46 52 0.10478 47 53 -0.10026 48 52 -0.14502 48 53 0.60424 49 54 -0.13757 50 54 -0.19416 12 Singlet-A 8.9456 138.60 0.0098 0.000 45 52 -0.15423 46 53 0.35422 47 53 0.37505 48 53 0.25869 49 54 0.15242 50 54 0.24384 13 Singlet-A 8.9473 138.57 0.0050 0.000 45 52 -0.10549 46 53 0.12369 47 53 -0.41721 50 53 -0.10152 50 54 0.46224 51 54 0.16990 14 Singlet-A 8.9600 138.38 0.0019 0.000 46 53 0.45680 47 53 -0.28044 49 54 0.19570 50 54 -0.35181 15 Singlet-A 8.9893 137.92 0.0228 0.000 47 53 0.24652 51 53 0.28847 51 54 0.53910 51 55 0.10706 51 56 -0.10297 51 57 0.12912 16 Singlet-A 9.0095 137.61 0.0019 0.000 46 53 -0.24177 46 54 0.11285 48 53 0.12565 48 54 -0.16562 49 54 0.46635 49 55 -0.14154 50 55 0.31284 17 Singlet-A 9.0211 137.44 0.0066 0.000 44 52 -0.14600 46 53 0.13993 49 54 -0.28873 49 55 -0.20426 50 55 0.54310 18 Singlet-A 9.0931 136.35 0.0029 0.000 44 52 0.63780 48 54 0.21544 50 55 0.11457 19 Singlet-A 9.1403 135.65 0.0096 0.000 44 52 -0.20113 47 54 -0.12544 48 54 0.58445 49 54 0.21180 20 Singlet-A 9.1967 134.81 0.0126 0.000 46 54 0.59820 48 55 0.14336 49 54 -0.11330 49 55 0.21594 PT3616.800S Tue Apr 25 12:55:32 2023 -24.64857 -24.64659 -24.64043 -19.17542 -19.13442 -19.13372 -19.13224 -19.13217 -19.12638 -19.12615 -6.85754 -1.19926 -1.15689 -1.15392 -1.08141 -1.03218 -1.02469 -1.02028 -1.01421 -1.00926 -1.00559 -0.57958 -0.56977 -0.56633 -0.54795 -0.54546 -0.53960 -0.53786 -0.53323 -0.52437 -0.50168 -0.49634 -0.44237 -0.43919 -0.42654 -0.42199 -0.41702 -0.41433 -0.40792 -0.40163 -0.39040 -0.38745 -0.38589 -0.37205 -0.36359 -0.33506 -0.33424 -0.33287 -0.32873 -0.32651 -0.32558 -0.00566 0.01797 0.02810 0.03364 0.05500 0.06624 0.07961 0.09998 0.10271 0.11202 0.11639 0.12801 0.13448 0.14470 0.14557 0.15512 0.15958 0.16262 0.17400 0.17943 0.18164 0.18988 0.19634 0.20115 0.20531 0.21095 0.21808 0.22634 0.23077 0.24021 0.24867 0.25305 0.25530 0.26299 0.26543 0.26767 0.27336 0.27948 0.28273 0.28768 0.29035 0.29843 0.30063 0.30659 0.30967 0.31446 0.32990 0.33550 0.34878 0.37278 0.38294 0.39177 0.39724 0.40683 0.43337 0.44890 0.45462 0.47085 0.48723 0.50171 0.50417 0.51332 0.51862 0.52508 0.52748 0.54571 0.56085 0.56674 0.57434 0.58049 0.58662 0.61329 0.61986 0.63370 0.63901 0.65661 0.66338 0.68396 0.69160 0.77187 0.92891 0.95583 0.96097 0.97016 0.97749 0.97947 0.99293 0.99828 1.01296 1.01625 1.02478 1.03588 1.03735 1.06316 1.06904 1.07859 1.09380 1.09951 1.11331 1.12601 1.14481 1.15593 1.18394 1.19978 1.22261 1.23794 1.24695 1.26467 1.27814 1.29375 1.31656 1.32707 1.33716 1.34599 1.34833 1.35736 1.36830 1.37719 1.38949 1.40467 1.41237 1.41546 1.44028 1.44972 1.45747 1.46904 1.47207 1.49406 1.50307 1.51627 1.54438 1.55742 1.57118 1.59612 1.60888 1.62611 1.63271 1.64066 1.66794 1.67415 1.69640 1.71646 1.72792 1.74135 1.75167 1.78144 1.80923 1.82571 1.85915 1.99482 2.01782 2.02711 2.03144 2.04164 2.05648 2.08158 2.11988 2.19088 2.19681 2.20255 2.27928 2.28639 2.30532 2.32700 2.35531 2.37959 2.40439 2.43933 2.45728 2.49879 2.58754 2.61438 2.62620 2.65354 2.69627 2.71826 2.72530 2.73569 2.74583 2.78691 2.80459 2.84346 2.88581 2.91796 3.07462 3.09090 3.10103 3.11058 3.11993 3.12406 3.12550 3.13466 3.14554 3.16161 3.17208 3.19531 3.21463 3.27628 3.28537 3.30683 3.31957 3.32328 3.33535 3.34336 3.46532 3.50094 3.65733 3.70172 3.70837 3.71994 3.72803 3.78259 3.79731 3.81152 3.82385 3.84306 3.84912 3.86171 3.87195 3.88222 3.89727 3.90244 3.91092 3.92241 3.92727 3.93868 3.94971 3.96743 4.09183 4.21567 4.23043 4.35634 4.64816 4.66161 4.98341 4.99466 5.00407 5.01691 5.04563 5.05725 5.21466 5.29080 5.38131 5.39206 5.41150 5.42778 5.46990 5.55301 5.63601 5.64637 5.66040 5.66794 5.67275 5.70236 5.72004 6.31403 6.32376 6.37172 6.42661 6.43279 6.45373 6.53367 6.61691 6.64830 14.54583 49.87355 49.88238 49.90517 49.92471 49.93180 49.93975 49.97397 66.83720 66.84138 66.86086 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.656012 0.471515 0.463583 0.446924 -0.750827 0.427476 -0.812578 0.499538 0.347407 0.335391 -0.696649 0.305996 -0.743139 0.321166 0.409806 -0.692394 0.416502 0.312269 -0.666532 0.312120 0.336212 1.007407 -0.485918 -0.430162 -0.479100 0.00000 6.4242 2.6193 -0.1957 6.9405 -74.8766 -63.3609 -75.4226 20.8838 0.9961 6.1907 -3.6566 7.8592 -4.2026 20.8838 0.9961 6.1907 78.9069 48.4347 -20.7395 -6.9384 17.3696 -5.7474 14.5411 8.8310 16.0590 -1.2503 -1813.2489 -706.0875 -647.0154 239.5532 -34.8531 59.1670 36.1003 -29.5378 13.9013 -396.5882 -325.2471 -255.3861 47.5959 61.7681 27.4302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075003 RMSD=1.227e-09 PG=C01 [X(B1F3H14O7)] 0 0.1544300474 1.7482763733 1.5945809486 0 0.6284699968 0.8709801382 1.8526228359 0 0.4483148604 1.9586349117 0.6319513883 0 2.0158049527 -0.6500023536 1.6688758941 0 2.4928377486 0.1936772357 -1.5248351462 0 1.8495844695 -0.5293160566 -1.7244578635 0 -2.2164124545 0.8431423876 1.1426661008 0 -0.8228352265 1.4706622558 1.4962851231 0 3.0427077795 0.2940955634 -2.3120320023 0 -2.6074164448 0.4491203195 1.932331975 0 1.1372043557 -0.5530485528 2.1135646502 0 0.5076133773 -1.0462759114 1.5646472005 0 3.5496872963 -0.650597936 0.8629069173 0 3.8820684757 -1.5505452526 0.7562978672 0 3.2751951216 -0.3674601504 -0.0380528831 0 0.6710572217 2.1389682994 -0.8852560072 0 1.3810716955 1.5083454817 -1.1494994937 0 -0.1497046186 1.7194009842 -1.1935534559 0 0.6187032631 -1.7603503995 -1.8183809298 0 0.1126194022 -1.6579541461 -2.6345397753 0 -0.0121405821 -1.5494160761 -1.107797024 0 -2.116583699 -0.1058368498 0.0563923323 0 -1.0987941237 -1.1043136583 0.3159552033 0 -3.324134775 -0.7875804504 -0.180314013 0 -1.7247251297 0.5957410164 -1.1155048239 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,1.7483,1.5946;.6285,.871,1.8526;.4483,1.9586,.632;2.0158,-.65,1.6689;2.4928,.1937,-1.5248;1.8496,-.5293,-1.7245;-2.2164,.8431,1.1427;-.8228,1.4707,1.4963;3.0427,.2941,-2.312;-2.6074,.4491,1.9323;1.1372,-.553,2.1136;.5076,-1.0463,1.5646;3.5497,-.6506,.8629;3.8821,-1.5505,.7563;3.2752,-.3675,-.0381;.6711,2.139,-.8853;1.3811,1.5083,-1.1495;-.1497,1.7194,-1.1936;.6187,-1.7604,-1.8184;.1126,-1.658,-2.6345;-.0121,-1.5494,-1.1078;-2.1166,-.1058,.0564;-1.0988,-1.1043,.316;-3.3241,-.7876,-.1803;-1.7247,.5957,-1.1155; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF53 water 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 810.7639378662 25 25 25 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) -0.0263883097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030023 0.000000 1.028239 1.644837 0.000000 3.036771 2.066845 3.215156 0.000000 4.197104 3.916865 3.456426 3.337536 0.000000 4.367722 4.030813 3.702178 3.399545 0.988101 0.000000 2.577671 2.932264 2.933586 4.518633 5.451092 5.161044 0.000000 1.020676 1.610243 1.612766 3.547518 4.663855 4.638418 1.568721 0.000000 5.071333 4.848267 4.262465 4.218232 0.965464 1.564223 6.316228 5.552478 0.000000 3.070778 3.264243 3.647892 4.759376 6.166835 5.847590 0.965251 2.102003 7.068420 0.000000 2.555638 1.534522 2.996381 0.989488 3.953896 3.903648 3.760151 2.884128 4.892290 3.880641 0.000000 2.816941 1.942526 3.146892 1.562862 3.876016 3.589756 3.341899 2.847761 4.822027 3.474883 0.970035 0.000000 4.221104 3.439222 4.059550 1.732738 2.744275 3.098308 5.963005 4.901007 3.351076 6.345311 2.719142 3.146937 0.000000 5.047795 4.201383 4.911260 2.264225 3.189960 3.365717 6.562811 5.640159 3.677210 6.891671 3.220474 3.506375 0.965271 0.000000 4.108650 3.480452 3.721677 2.139977 1.771293 2.214165 5.746078 4.746234 2.379640 6.257343 3.038899 3.269396 0.983484 1.548864 0.000000 2.563032 3.017547 1.544038 4.013763 2.740822 3.035280 3.758871 2.889651 3.326255 4.641420 4.056744 4.021756 4.373130 5.159244 3.712340 0.000000 3.015327 3.159966 2.060671 3.606188 1.762173 2.168443 4.317223 3.443661 2.363666 5.150503 3.867351 3.828265 3.662473 4.386783 2.888194 0.985713 0.000000 2.804822 3.256465 1.935802 4.300815 3.069301 3.055445 3.239912 2.783919 3.670693 4.174341 4.213928 3.960897 4.850920 5.545238 4.173740 0.971974 1.545885 0.000000 4.916739 4.516665 4.456906 3.917362 2.723375 1.743369 4.856321 4.848143 3.215624 5.418252 4.145675 3.459353 4.124503 4.162036 3.488074 4.009757 3.422423 3.617946 0.000000 5.430434 5.176508 4.884913 4.812221 3.213320 2.262547 5.093835 5.265646 3.535524 5.717926 4.981474 4.261847 5.006030 5.071298 4.290572 4.217638 3.720184 3.681275 0.965775 0.000000 4.266775 3.877214 3.942736 3.554071 3.080132 2.210632 3.955722 4.069317 3.765742 4.469003 3.562431 2.768619 4.168713 4.317374 3.653484 3.757720 3.360459 3.272834 0.973338 1.535672 0.000000 3.310780 3.422855 3.342457 4.469100 4.882290 4.368209 1.445862 2.496483 5.691016 2.016939 3.875447 3.169490 5.749248 6.209741 5.398949 3.700918 4.036503 2.960147 3.705939 3.823549 2.804985 0.000000 3.367896 3.040818 3.446020 3.426007 4.239470 3.631369 2.392720 2.846021 5.100383 2.702179 2.921469 2.035472 4.702488 5.020161 4.449725 3.885120 3.888866 3.339574 2.817015 3.237200 1.845536 1.449215 0.000000 4.656311 4.744127 4.736333 5.652733 6.050436 5.405409 2.374149 3.763927 6.800804 2.550762 5.021995 4.218306 6.953884 7.306759 6.614219 5.002318 5.324431 4.169966 4.378986 4.311850 3.522772 1.406764 2.301900 0.000000 3.493441 3.797771 3.103737 4.826616 4.256412 3.796349 2.324285 2.898334 4.924539 3.176468 4.465115 3.855226 5.769480 6.288587 5.204600 2.859080 3.237279 1.936335 3.396595 3.280616 2.744942 1.420953 2.308907 2.312201 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0237,-2.1575,.8523;.5252,-2.0341,-.0389;.3477,-1.4011,1.4689;1.9855,-1.2854,-1.2954;2.557,1.1888,.8705;1.9555,1.7197,.2937;-2.2835,-1.2221,.1842;-.9353,-1.8926,.6242;3.1341,1.8209,1.3171;-2.6891,-1.7376,-.5241;1.0857,-1.6771,-1.422;.5022,-.9332,-1.6392;3.5501,-.6485,-.9097;3.9265,-.1796,-1.6648;3.301,.0531,-.2671;.6251,-.1295,2.2995;1.373,.3422,1.8638;-.1625,.377,2.0392;.7858,2.4105,-.799;.3101,3.1279,-.3611;.1171,1.7163,-.934;-2.0963,.1614,-.1917;-1.0466,.3053,-1.1805;-3.2613,.7398,-.7275;-1.6877,.8862,.9602; 0.8911028 0.4846267 0.4469402 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= 555 RedAO= T EigKep= 4.69D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 614 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080330896248 -860.115133480826 -0.034802584578 -860.115291689907 -0.000158209081 -860.115446858098 -0.000155168191 -860.115454816729 -0.000007958630 -860.115455663710 -0.000000846981 -860.115455682127 -0.000000018416 -860.115455690349 -0.000000008222 -860.115455690365 -0.000000000016 -860.115455690 9 8.571645712533e+02 -3.660736543462e+03 1.132708459648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1444.100S Tue Apr 25 12:58:33 2023 -24.64662 -24.64459 -24.63857 -19.17475 -19.13402 -19.13338 -19.13198 -19.13191 -19.12621 -19.12415 -6.84739 -1.19552 -1.15396 -1.15087 -1.08015 -1.03115 -1.02359 -1.01905 -1.01246 -1.00713 -1.00450 -0.57627 -0.56855 -0.56489 -0.54674 -0.54373 -0.53826 -0.53652 -0.53210 -0.52171 -0.49880 -0.49339 -0.44146 -0.43869 -0.42584 -0.42175 -0.41626 -0.41337 -0.40769 -0.40155 -0.38954 -0.38657 -0.38588 -0.37122 -0.36250 -0.33516 -0.33440 -0.33295 -0.32862 -0.32600 -0.32579 -0.00617 0.01710 0.02749 0.03283 0.05348 0.06437 0.07718 0.09769 0.10073 0.10927 0.11341 0.12533 0.13191 0.14197 0.14330 0.15295 0.15666 0.15947 0.17063 0.17703 0.17779 0.18406 0.19044 0.19358 0.19955 0.20819 0.21318 0.22227 0.22330 0.23539 0.23731 0.24638 0.24919 0.25619 0.25941 0.26379 0.26618 0.27079 0.27396 0.27696 0.28483 0.29126 0.29247 0.29646 0.30275 0.30425 0.31223 0.32746 0.33974 0.35851 0.36543 0.38052 0.38707 0.39382 0.40678 0.41009 0.42591 0.43984 0.44611 0.46028 0.47418 0.48096 0.48689 0.49625 0.49892 0.50374 0.51016 0.51745 0.52085 0.53623 0.54536 0.54921 0.55551 0.57142 0.57766 0.58483 0.58634 0.59749 0.61097 0.62427 0.63139 0.64022 0.64715 0.66082 0.66604 0.66855 0.68720 0.69609 0.70747 0.71914 0.73989 0.74474 0.76203 0.78045 0.79517 0.80924 0.82896 0.83230 0.84335 0.85634 0.86156 0.87268 0.87892 0.88882 0.89850 0.90758 0.91487 0.92962 0.93417 0.93864 0.94595 0.96300 0.97145 0.97927 0.98302 0.98515 0.99602 1.00041 1.00174 1.01962 1.02934 1.03630 1.05548 1.06282 1.07116 1.07360 1.07580 1.08556 1.09230 1.10472 1.11533 1.12239 1.13090 1.13621 1.13862 1.15456 1.16144 1.17412 1.18037 1.18823 1.20610 1.21955 1.22626 1.24386 1.25531 1.26654 1.27738 1.28466 1.28670 1.29964 1.30549 1.31314 1.32425 1.33333 1.34249 1.34550 1.36259 1.36338 1.37294 1.38226 1.38361 1.39851 1.41092 1.41647 1.43201 1.43955 1.44365 1.46309 1.46496 1.47729 1.48600 1.50901 1.52774 1.53023 1.54479 1.55852 1.56676 1.57351 1.58160 1.59541 1.59903 1.61709 1.63572 1.63857 1.65098 1.66654 1.67706 1.68536 1.70857 1.71895 1.73907 1.76186 1.76864 1.77830 1.79993 1.81950 1.82694 1.84168 1.84892 1.86461 1.89660 1.91235 1.96595 1.98483 1.99673 2.01605 2.03909 2.06674 2.08540 2.10338 2.17683 2.20946 2.21942 2.23928 2.26270 2.27769 2.28360 2.29944 2.31327 2.35658 2.35961 2.37856 2.52567 2.56127 2.58837 2.66884 2.68255 2.72393 2.74288 2.75335 2.75702 2.77553 2.79489 2.79533 2.81088 2.84027 2.87440 2.89968 2.90634 2.95493 2.97949 2.99766 3.01066 3.04855 3.09302 3.13529 3.15755 3.17598 3.19773 3.19901 3.24102 3.25867 3.27704 3.30259 3.31687 3.31801 3.33736 3.35182 3.36624 3.37991 3.39130 3.41471 3.43040 3.43666 3.44628 3.46320 3.46789 3.47760 3.49666 3.50463 3.51210 3.53567 3.54310 3.56338 3.56602 3.59235 3.61527 3.61991 3.63110 3.76366 3.78840 3.79891 3.84107 3.87195 3.88074 3.89477 3.94682 4.02552 4.02706 4.03896 4.06084 4.08400 4.10530 4.11641 4.16068 4.17519 4.17888 4.19597 4.21398 4.23118 4.24122 4.27873 4.30248 4.32868 4.33579 4.36523 4.37139 4.38456 4.40529 4.62987 4.63856 4.64106 4.64561 4.65397 4.66092 4.67234 4.67600 4.69003 4.69145 4.72422 4.72616 4.76539 4.78588 4.79597 4.80456 4.84528 4.84865 4.86102 4.86864 4.88629 4.89094 4.90295 4.91710 4.92949 4.96145 4.99631 5.01111 5.02162 5.04284 5.04771 5.05417 5.05869 5.07801 5.08103 5.12524 5.14734 5.15060 5.16838 5.17788 5.19536 5.22808 5.24174 5.27001 5.28779 5.29005 5.29876 5.30242 5.32026 5.32567 5.34445 5.35938 5.37000 5.39375 5.40114 5.40677 5.41644 5.43227 5.43414 5.43604 5.44467 5.45382 5.46194 5.48108 5.51156 5.56310 5.57001 5.57429 5.58502 5.58849 5.59109 5.60309 5.61189 5.61603 5.62068 5.67544 5.70573 5.71919 5.72183 5.75200 5.78055 5.79933 5.83477 5.83987 5.87181 5.88384 5.95795 5.96189 5.96837 6.10522 6.41148 6.46747 6.49271 6.50396 6.54667 6.62414 6.64924 6.65466 6.65608 6.67154 6.69370 6.71052 6.72459 6.73552 6.74501 6.78331 6.80325 6.86486 6.86642 6.91992 6.93316 6.93946 6.95836 6.98318 6.98820 7.00606 7.01210 7.01908 7.07333 7.07752 7.09124 7.10283 7.12791 7.14225 7.15725 7.21685 7.32545 7.36656 7.39157 7.43418 7.44508 7.64719 8.03477 8.07304 14.37967 14.38473 14.38592 14.38926 14.39372 14.39787 14.39859 14.41245 14.41559 14.42486 14.43141 14.43826 14.44777 14.46006 14.46549 14.47447 14.47768 14.48538 14.48901 14.49428 14.53201 14.66455 14.66716 14.67151 14.67712 14.69278 14.69853 14.86689 14.90164 14.97427 15.04558 15.05386 15.06389 15.06613 15.07939 16.00595 19.34343 19.34632 19.36009 19.37282 19.38889 19.39369 19.40262 19.44621 19.45197 19.48441 19.53445 19.55217 19.57161 19.64313 19.65162 50.01328 50.01854 50.03493 50.04539 50.05638 50.07850 50.16034 66.98610 67.06689 67.07994 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.831796 0.583448 0.570230 0.508337 -0.782303 0.499886 -0.960215 0.608822 0.301606 0.291684 -0.816932 0.329677 -0.799257 0.294888 0.480046 -0.817418 0.468468 0.346092 -0.713036 0.291296 0.380912 1.316122 -0.487166 -0.544735 -0.518657 -0.00000 6.5188 2.3015 -0.1136 6.9141 -74.2790 -62.5542 -74.4809 20.2100 0.9871 5.9824 -3.8410 7.8838 -4.0429 20.2100 0.9871 5.9824 79.3026 46.0013 -19.3476 -5.7213 15.9228 -5.2309 14.8196 7.9199 15.3880 -1.2283 -1804.7600 -698.6918 -639.3159 231.1134 -34.2857 56.9006 35.0834 -28.0571 12.6657 -393.3484 -323.6234 -252.3266 47.8774 59.2416 26.7681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1154557 RMSD=7.854e-09 Dipole=2.5073598,-0.5491708,-0.9006256 Quadrupole=-4.5149816,-4.2809394,8.795921,-5.8947784,-13.28735,1.5881494 PG=C01 [X(B1F3H14O7)] 0 0.1544300474 1.7482763733 1.5945809486 0 0.6284699968 0.8709801382 1.8526228359 0 0.4483148604 1.9586349117 0.6319513883 0 2.0158049527 -0.6500023536 1.6688758941 0 2.4928377486 0.1936772357 -1.5248351462 0 1.8495844695 -0.5293160566 -1.7244578635 0 -2.2164124545 0.8431423876 1.1426661008 0 -0.8228352265 1.4706622558 1.4962851231 0 3.0427077795 0.2940955634 -2.3120320023 0 -2.6074164448 0.4491203195 1.932331975 0 1.1372043557 -0.5530485528 2.1135646502 0 0.5076133773 -1.0462759114 1.5646472005 0 3.5496872963 -0.650597936 0.8629069173 0 3.8820684757 -1.5505452526 0.7562978672 0 3.2751951216 -0.3674601504 -0.0380528831 0 0.6710572217 2.1389682994 -0.8852560072 0 1.3810716955 1.5083454817 -1.1494994937 0 -0.1497046186 1.7194009842 -1.1935534559 0 0.6187032631 -1.7603503995 -1.8183809298 0 0.1126194022 -1.6579541461 -2.6345397753 0 -0.0121405821 -1.5494160761 -1.107797024 0 -2.116583699 -0.1058368498 0.0563923323 0 -1.0987941237 -1.1043136583 0.3159552033 0 -3.324134775 -0.7875804504 -0.180314013 0 -1.7247251297 0.5957410164 -1.1155048239