Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF32 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0221,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8893,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.1029,1.8149,-.9402;1.3271,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0017,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071865/Gau-31727.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071865/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF32 #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/ CONF32 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 7 7 7 11 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 18 20 17 18 20 21 23 24 25 1.0438 1.0388 1.0135 1.4578 1.4886 0.9945 1.6677 0.9621 0.9707 1.7735 1.5777 0.9639 1.4645 0.9643 0.9636 0.9681 1.8389 1.8134 0.9854 0.9779 0.9776 0.9631 1.4024 1.3972 1.4116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 18 3 3 17 13 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 18 20 18 20 20 17 18 18 16 20 21 21 23 24 25 24 25 25 109.9633 107.773 105.0965 104.5251 109.5764 97.6673 106.6383 116.9029 112.775 107.1326 106.4559 104.8684 105.0956 119.2938 116.2013 96.8075 95.3143 117.114 98.7615 101.2997 103.492 161.3298 102.5127 102.5865 104.0577 111.6761 111.2075 107.0648 108.9081 108.5784 109.3378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 13 1 1 11 1 5 13 2 3 4 8 17 20 2 3 4 8 17 20 11 16 19 7 16 19 11 16 19 7 16 19 13 9 5 6 8 1 13 9 5 6 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0625 177.1196 175.6449 166.735 171.1831 180.778 181.5513 180.5028 176.6351 174.8402 174.4707 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 14 15 20 14 14 15 15 18 18 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 18 18 18 19 19 19 19 19 19 18 18 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 16 16 16 4 21 4 21 4 21 13 13 102.953 -25.7514 -140.7654 90.5303 -50.1831 -161.8847 64.0965 -47.6051 142.0746 37.1265 27.8145 -77.1335 87.6159 -170.7019 -19.262 82.4202 23.9469 -83.4134 136.2061 28.8458 43.3902 165.2787 -75.3374 -80.7525 41.136 160.52 138.8269 27.2524 -72.2981 165.1624 -90.378 -85.9328 18.5268 12.8234 117.283 41.1468 -60.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 811.8654693615 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= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00191 0.00383 0.00438 0.00497 0.00734 0.01027 0.01211 0.01683 0.01734 0.02118 0.02569 0.02747 0.02933 0.03383 0.03627 0.03772 0.04120 0.04658 0.04806 0.05319 0.05697 0.05745 0.06467 0.06989 0.07113 0.07205 0.07570 0.08026 0.08594 0.08881 0.09430 0.09792 0.10059 0.10293 0.11063 0.11744 0.12177 0.12410 0.13440 0.14595 0.15193 0.15879 0.16157 0.17120 0.23370 0.24928 0.25612 0.27758 0.32324 0.37848 0.39217 0.40533 0.42448 0.45396 0.47290 0.47887 0.50566 0.50950 0.51929 0.53098 0.54158 0.54656 0.54681 0.54828 0.55226 0.57426 1.12508 1.87332 -1.86816482e-07 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 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 1.94468 1.95118 1.91440 2.87604 2.88506 1.87321 3.26232 1.82411 1.84818 3.42845 3.01242 1.82430 2.74867 1.82579 1.82495 1.83968 3.43730 3.54150 1.85985 1.85454 1.84774 1.83713 2.70295 2.66037 2.69223 1.90255 1.90599 1.83090 1.83423 1.93887 1.69881 1.91057 2.07172 1.95549 1.79674 1.93367 1.84620 1.84691 2.09362 2.07637 1.69762 1.59885 2.00319 1.70098 1.77691 1.82339 2.88833 1.80073 1.69975 1.80329 1.94659 1.94844 1.88530 1.89071 1.88136 1.91012 3.10045 2.99029 2.97739 3.00421 2.86184 2.94096 3.09893 3.17834 3.15270 3.08206 3.10796 2.92189 1.69261 -0.63109 -2.56889 1.39060 -1.15966 -3.13288 0.82226 -1.15096 2.61988 0.77561 0.60580 -1.23847 1.41578 -3.09466 -0.45313 1.31962 0.90515 -0.92260 2.90743 1.07967 0.77647 2.89437 -1.28795 -1.47791 0.63999 2.74086 2.68400 0.71183 -0.94908 2.53202 -2.03898 -1.88882 -0.17664 -0.20541 1.50677 0.57557 -1.18734 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00004 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00010 -0.00002 -0.00012 -0.00031 -0.00005 0.00027 -0.00001 -0.00004 0.00014 -0.00000 -0.00002 -0.00035 -0.00002 0.00001 -0.00002 -0.00045 -0.00103 0.00004 0.00007 0.00006 0.00002 0.00035 0.00004 -0.00015 0.00020 0.00007 0.00021 0.00006 0.00013 -0.00029 -0.00008 -0.00002 0.00040 0.00001 0.00012 0.00006 -0.00010 -0.00052 0.00113 -0.00046 -0.00009 -0.00028 -0.00031 -0.00023 -0.00017 0.00075 0.00014 0.00007 -0.00008 0.00007 0.00011 0.00014 -0.00023 -0.00017 0.00007 -0.00011 -0.00029 -0.00037 0.00010 0.00057 0.00070 0.00005 0.00001 0.00010 -0.00009 -0.00006 0.00012 0.00000 -0.00047 0.00037 -0.00010 0.00031 0.00021 0.00066 0.00056 0.00036 0.00066 0.00012 0.00042 0.00018 -0.00004 0.00015 -0.00008 -0.00063 -0.00055 -0.00057 -0.00049 -0.00006 -0.00023 0.00001 -0.00034 -0.00051 -0.00027 0.00162 0.00225 0.00262 0.00020 0.00035 0.00018 0.00033 -0.00032 -0.00017 -0.00230 -0.00186 0.00001 -0.00006 -0.00002 0.00006 0.00017 0.00001 0.00010 -0.00001 0.00004 -0.00004 0.00009 -0.00000 0.00016 0.00001 -0.00000 0.00003 0.00008 -0.00026 -0.00001 0.00001 -0.00000 -0.00000 -0.00007 -0.00003 0.00002 -0.00012 0.00000 -0.00016 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00010 -0.00015 0.00003 -0.00006 0.00006 -0.00022 0.00014 0.00000 0.00005 0.00003 0.00004 0.00003 -0.00002 0.00003 0.00004 0.00001 0.00007 -0.00007 -0.00003 -0.00002 0.00011 0.00004 -0.00003 0.00025 0.00019 0.00003 -0.00004 -0.00013 -0.00017 -0.00005 0.00001 -0.00023 -0.00002 -0.00022 -0.00028 0.00021 0.00028 -0.00003 0.00004 -0.00012 -0.00002 -0.00029 -0.00018 -0.00005 -0.00006 0.00006 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00029 0.00020 0.00029 0.00020 -0.00018 -0.00011 -0.00018 -0.00015 -0.00008 -0.00015 0.00009 0.00010 0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00001 -0.00000 -0.00026 -0.00030 0.00000 0.00005 -0.00004 -0.00006 -0.00014 -0.00004 0.00036 -0.00002 0.00001 0.00011 0.00009 -0.00002 -0.00019 -0.00001 0.00001 0.00002 -0.00037 -0.00128 0.00003 0.00007 0.00006 0.00001 0.00028 0.00001 -0.00013 0.00009 0.00007 0.00005 0.00007 0.00015 -0.00028 -0.00004 0.00000 0.00031 -0.00014 0.00015 0.00000 -0.00004 -0.00074 0.00126 -0.00046 -0.00005 -0.00025 -0.00027 -0.00021 -0.00018 0.00078 0.00018 0.00008 -0.00000 0.00001 0.00008 0.00011 -0.00012 -0.00012 0.00004 0.00014 -0.00010 -0.00034 0.00006 0.00044 0.00053 -0.00000 0.00002 -0.00013 -0.00012 -0.00028 -0.00016 0.00021 -0.00019 0.00034 -0.00006 0.00019 0.00020 0.00037 0.00038 0.00030 0.00059 0.00018 0.00046 0.00016 -0.00004 0.00012 -0.00008 -0.00034 -0.00036 -0.00027 -0.00029 -0.00024 -0.00034 -0.00017 -0.00050 -0.00060 -0.00042 0.00171 0.00235 0.00266 0.00018 0.00032 0.00022 0.00036 -0.00031 -0.00017 -0.00256 -0.00216 1.94469 1.95122 1.91436 2.87598 2.88492 1.87317 3.26268 1.82409 1.84818 3.42856 3.01250 1.82428 2.74849 1.82579 1.82496 1.83969 3.43694 3.54022 1.85989 1.85461 1.84780 1.83715 2.70324 2.66038 2.69210 1.90263 1.90606 1.83095 1.83430 1.93901 1.69853 1.91053 2.07172 1.95579 1.79660 1.93381 1.84620 1.84688 2.09288 2.07764 1.69717 1.59880 2.00295 1.70071 1.77670 1.82321 2.88912 1.80091 1.69983 1.80328 1.94660 1.94852 1.88541 1.89059 1.88124 1.91016 3.10059 2.99020 2.97705 3.00427 2.86228 2.94149 3.09893 3.17836 3.15257 3.08194 3.10768 2.92172 1.69282 -0.63127 -2.56855 1.39054 -1.15947 -3.13269 0.82264 -1.15058 2.62019 0.77620 0.60597 -1.23801 1.41594 -3.09470 -0.45301 1.31954 0.90482 -0.92296 2.90715 1.07938 0.77622 2.89403 -1.28812 -1.47841 0.63940 2.74043 2.68572 0.71418 -0.94642 2.53220 -2.03866 -1.88860 -0.17628 -0.20572 1.50660 0.57301 -1.18950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.001165 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.534829e-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 7 7 7 11 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 18 20 17 18 20 21 23 24 25 1.0291 1.0325 1.0131 1.5219 1.5267 0.9913 1.7263 0.9653 0.978 1.8143 1.5941 0.9654 1.4545 0.9662 0.9657 0.9735 1.8189 1.8741 0.9842 0.9814 0.9778 0.9722 1.4303 1.4078 1.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 18 3 3 17 13 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 18 20 18 20 20 17 18 18 16 20 21 21 23 24 25 24 25 25 109.008 109.2051 104.903 105.0938 111.0889 97.3346 109.4677 118.7007 112.0411 102.9455 110.7909 105.7794 105.8204 119.9553 118.9674 97.2666 91.6072 114.7746 97.459 101.8093 104.4726 165.4893 103.1739 97.3884 103.3207 111.5317 111.6374 108.0197 108.33 107.7942 109.4417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 13 1 1 11 1 5 2 3 4 8 17 20 2 3 4 8 17 11 16 19 7 16 19 11 16 19 7 16 13 9 5 6 8 1 13 9 5 6 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3311 170.5921 172.1283 163.9712 168.5047 177.5555 182.1053 180.6365 176.589 178.0729 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 14 15 20 14 14 15 15 18 18 3 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 18 18 18 19 19 19 19 19 19 18 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 16 16 16 4 21 4 21 4 21 13 96.9793 -36.1587 -147.1864 79.6756 -66.4436 -179.5009 47.1122 -65.9451 150.1082 44.4392 34.7097 -70.9593 81.1181 -177.3111 -25.9623 75.6086 51.8614 -52.8613 166.5833 61.8606 44.4883 165.8355 -73.7941 -84.6782 36.669 157.0394 153.7821 40.7846 -54.3784 145.0742 -116.8251 -108.2214 -10.1207 -11.7691 86.3317 32.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262737130 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0222,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8894,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.103,1.8149,-.9402;1.327,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0016,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; 0.000000 1.043778 0.000000 1.038795 1.705563 0.000000 2.956767 1.992073 3.271565 0.000000 3.651815 4.498418 3.140153 5.775716 0.000000 4.008635 4.961729 3.560886 6.445545 0.962117 0.000000 2.588526 3.094477 2.979975 4.233668 2.939484 3.382378 0.000000 1.013547 1.662108 1.629356 3.266880 3.197504 3.602765 1.577717 0.000000 3.143429 3.958112 2.886574 5.249608 0.970728 1.528549 1.983553 2.485057 0.000000 3.032010 3.561043 3.597665 4.823981 3.516065 3.740835 0.963936 2.071056 2.562440 0.000000 2.501432 1.457824 3.029447 0.994462 5.797449 6.346124 4.144914 2.967552 5.237451 4.591097 0.000000 2.917308 1.962554 3.652139 1.552742 6.203007 6.723532 4.123448 3.164158 5.525133 4.416362 0.964316 0.000000 3.793529 3.702024 3.202124 3.432474 4.001130 4.896445 4.216271 3.798891 3.952639 5.167865 4.074544 4.736925 0.000000 4.730217 4.662393 4.075905 4.270035 4.441534 5.351566 4.988050 4.708257 4.527824 5.950903 4.975983 5.637189 0.963604 0.000000 3.646111 3.662547 3.190478 3.570926 3.493674 4.431520 3.488464 3.396285 3.313448 4.449822 4.170353 4.680680 0.968052 1.533468 0.000000 2.521343 3.074312 1.488635 4.194041 2.739387 3.227289 3.829385 2.881537 2.949322 4.568236 4.192659 4.932291 2.782979 3.417182 2.963394 0.000000 2.796553 3.533482 1.906262 4.765774 1.773527 2.283535 3.425417 2.841319 2.132394 4.144599 4.773797 5.398011 3.068693 3.624959 2.975066 0.985361 0.000000 2.871493 3.163674 1.934633 3.811858 3.071761 3.763956 3.946343 3.135684 3.224960 4.801494 4.038205 4.808117 1.838873 2.458448 2.177289 0.977903 1.541707 0.000000 4.116545 3.355815 4.151822 1.667650 6.033985 6.859320 4.789399 4.211592 5.596572 5.538760 2.661301 3.058738 2.780723 3.359345 2.984801 4.634032 5.127892 3.934437 0.000000 3.875442 3.310407 3.689591 2.107906 5.319125 6.177533 4.510950 3.956316 4.993974 5.358973 3.014652 3.570379 1.813432 2.400028 2.133270 3.911171 4.375960 3.116027 0.977632 0.000000 4.322095 3.623306 4.478073 2.099690 6.024928 6.865304 4.477516 4.198091 5.486676 5.184532 3.015889 3.152326 3.105986 3.657584 3.017112 5.049026 5.387975 4.372223 0.963136 1.529974 0.000000 3.504860 3.647130 3.843286 4.079728 3.771798 4.421616 1.464459 2.593211 2.905219 2.041261 4.280792 4.162719 3.977507 4.641304 3.124668 4.557819 4.232936 4.358665 4.203129 4.010744 3.648314 0.000000 3.576184 3.325549 4.116579 3.260028 4.924097 5.579857 2.372468 2.878075 4.069526 2.768576 3.495774 3.172758 4.203139 4.937052 3.533149 5.066483 4.996080 4.785697 3.468024 3.603512 2.805405 1.402423 0.000000 4.772248 4.971787 5.138601 5.374622 4.464329 5.001606 2.361621 3.797908 3.613901 2.496536 5.566563 5.316082 5.170349 5.706991 4.248650 5.787369 5.321258 5.618240 5.391924 5.244711 4.702824 1.397220 2.277930 0.000000 3.826152 3.959149 3.800366 4.123004 3.405053 4.255222 2.313155 3.092090 2.806421 3.153322 4.562702 4.696635 2.923831 3.416958 1.977197 4.076596 3.747239 3.646792 3.796115 3.339952 3.334341 1.411643 2.284954 2.291552 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:-.7732,.8052,-1.8054;-1.4664,.0334,-1.6899;-.9906,1.5786,-1.1468;-2.4758,-1.2819,-.5855;1.6118,2.7253,.1848;2.0334,3.3216,-.4416;1.5381,.0144,-.9494;.1315,.455,-1.5118;1.725,1.8433,-.2047;2.0872,-.1961,-1.7132;-2.4187,-1.062,-1.5537;-2.0069,-1.834,-1.959;-1.4376,.8106,1.9295;-1.511,1.0475,2.8607;-.5277,.4991,1.8196;-1.1089,2.6566,-.127;-.1503,2.8344,.0154;-1.3659,2.1437,.665;-2.5018,-1.6034,1.0506;-2.2114,-.7541,1.438;-1.7414,-2.1838,1.1626;1.5451,-1.044,.0628;.6679,-2.0859,-.2712;2.828,-1.5699,.2353;1.1117,-.462,1.2737; 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0.000000 1.029082 0.000000 1.032518 1.678465 0.000000 2.930165 1.993697 3.249417 0.000000 3.576630 4.473730 3.109248 5.830204 0.000000 3.869821 4.854622 3.487299 6.421270 0.965278 0.000000 2.600317 3.150097 2.961193 4.227585 2.844695 3.297552 0.000000 1.013059 1.664685 1.621854 3.209713 3.144217 3.512552 1.594102 0.000000 3.062812 3.923870 2.846070 5.257179 0.978014 1.542704 1.878105 2.419074 0.000000 3.086086 3.629970 3.632394 4.789485 3.415041 3.653067 0.965377 2.121055 2.452245 0.000000 2.549942 1.521936 3.017980 0.991261 5.864942 6.326743 4.321469 3.052615 5.304542 4.776961 0.000000 3.048486 2.072116 3.726438 1.561076 6.441931 6.854101 4.557500 3.416419 5.784696 4.843293 0.966169 0.000000 3.868746 3.826077 3.260326 3.582369 4.190397 5.069528 4.193221 3.831829 4.080251 5.147554 4.190211 5.007034 0.000000 4.810321 4.774207 4.139038 4.399270 4.737828 5.637406 5.022053 4.770529 4.751980 5.982102 5.054089 5.878467 0.965720 0.000000 3.807771 3.888773 3.321726 3.800505 3.705036 4.635265 3.527836 3.517926 3.486778 4.479390 4.423791 5.135240 0.973514 1.546918 0.000000 2.551769 3.089216 1.526707 4.214148 2.773178 3.263707 3.792845 2.898980 2.967877 4.594852 4.181311 5.018496 2.779914 3.420552 2.999666 0.000000 2.801849 3.544192 1.920829 4.802119 1.814260 2.341702 3.387979 2.855849 2.168200 4.161317 4.800430 5.556149 3.117789 3.713986 3.052455 0.984192 0.000000 2.906325 3.211631 1.976665 3.870069 3.145698 3.837399 3.864982 3.126753 3.249907 4.765531 4.060371 4.939486 1.818942 2.448547 2.168926 0.981380 1.553871 0.000000 3.927653 3.264087 4.011067 1.726346 5.888583 6.663094 4.355374 3.871129 5.337125 5.052660 2.709086 3.152699 2.823732 3.449382 2.931403 4.566489 5.021517 3.901783 0.000000 3.795759 3.300798 3.629668 2.169274 5.338201 6.158011 4.271569 3.776377 4.917611 5.091970 3.050047 3.705126 1.874084 2.489550 2.135945 3.886119 4.355091 3.110899 0.977784 0.000000 3.748923 3.219601 3.959702 2.087350 5.492767 6.261307 3.650717 3.453952 4.833859 4.291946 2.963495 3.256247 3.031386 3.724573 2.818792 4.633965 4.914597 4.037075 0.972169 1.529445 0.000000 3.549032 3.794667 3.794708 4.190904 3.620731 4.299272 1.454536 2.623709 2.764321 2.025222 4.595608 4.822773 3.828181 4.539156 3.001846 4.409327 4.078393 4.150340 3.760575 3.725444 2.912787 0.000000 3.673202 3.522484 4.094892 3.330340 4.816636 5.492253 2.385097 2.933635 3.964137 2.798936 3.861413 3.932527 3.943777 4.689702 3.309085 4.932085 4.868601 4.561577 2.830162 3.141377 1.875884 1.430341 0.000000 4.821053 5.115551 5.107463 5.479883 4.315839 4.895963 2.368059 3.836526 3.491668 2.468036 5.890805 5.998881 5.028685 5.614904 4.118122 5.659040 5.186312 5.426154 4.928843 4.959030 4.011647 1.407808 2.300942 0.000000 3.865998 4.134027 3.729978 4.367053 3.258513 4.138031 2.329681 3.132567 2.702503 3.156752 4.906075 5.366402 2.787962 3.335319 1.841258 3.847717 3.510708 3.375375 3.605722 3.231408 2.973349 1.424667 2.306736 2.312305 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:-.973,1.0052,-1.6467;-1.7497,.3351,-1.5644;-1.0366,1.6899,-.8765;-2.7125,-1.0726,-.5318;1.8401,2.5384,-.0568;2.1374,3.1297,-.7595;1.3461,-.0503,-1.1277;-.0969,.5204,-1.4927;1.7807,1.6561,-.4745;1.8026,-.3122,-1.937;-2.9324,-.6043,-1.3773;-2.94,-1.2867,-2.0613;-1.119,.6114,2.1992;-1.1525,.7542,3.1537;-.228,.266,2.0136;-.9067,2.6406,.311;.0699,2.7572,.275;-1.0536,2.0356,1.0696;-2.1001,-1.7212,.9462;-1.9207,-.9234,1.4823;-1.2204,-1.9726,.6174;1.4548,-1.0616,-.088;.4505,-2.0702,-.2296;2.7158,-1.6874,-.1023;1.2565,-.4233,1.1701; 0.7025853 0.6114669 0.4806108 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. 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= 1.58D-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 -5.58479360e-01 1.33412458e+00 -6.75592228e-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 0.000294773 0.001036110 0.000200821 -0.000252266 0.002563247 -0.001791864 -0.000794310 -0.000689828 0.002305457 0.000420634 -0.000138631 -0.000041868 0.001770939 -0.000842860 -0.002157934 -0.000551675 0.003716042 -0.000553220 0.001618241 0.002865160 -0.001104573 -0.000652989 -0.000693681 -0.000488434 -0.002892449 -0.003641634 0.004267398 -0.001603873 -0.000459115 0.000196976 0.001755988 -0.000885739 0.001542500 -0.001330109 -0.000440145 0.002334704 0.001765106 0.000489241 0.001810321 0.001487763 -0.000981430 -0.002149511 -0.005389190 0.000317121 0.000433868 0.001598215 0.001387417 -0.001219717 -0.000282716 0.000592628 -0.000579418 0.000386304 -0.001963316 -0.000586427 0.002176654 -0.001308715 0.001034510 0.000702763 0.001522892 -0.002679087 -0.003134373 -0.001685329 0.000239807 0.003063136 0.008470622 0.000985254 0.002935991 -0.005693661 0.007855157 -0.010262327 -0.000690558 -0.002344250 0.007169770 -0.002845840 -0.007510469 0.010262327 0.002845407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076411580329 -860.076412116933 -0.000000536605 -860.076412115696 0.000000001237 -860.076412123716 -0.000000008021 -860.076412123920 -0.000000000204 -860.076412124 5 8.572818419565e+02 -3.673778685199e+03 1.139042182396e+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) PT16514.800S Tue Apr 25 08:31:46 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 -0.729878 0.543451 0.478206 0.440203 -0.693776 0.319816 -0.869519 0.494083 0.378310 0.348791 -0.732389 0.314139 -0.662635 0.347897 0.337892 -0.717741 0.393564 0.371294 -0.683959 0.388148 0.308949 1.033041 -0.455231 -0.437100 -0.515556 -0.00000 -24.64746 -24.64409 -24.64057 -19.17476 -19.13988 -19.13612 -19.13088 -19.12762 -19.12753 -19.12377 -6.85793 -1.19894 -1.15680 -1.15305 -1.07929 -1.03158 -1.02738 -1.01991 -1.01560 -1.00695 -1.00517 -0.58247 -0.57828 -0.56639 -0.55101 -0.54245 -0.54130 -0.53548 -0.53001 -0.51968 -0.50064 -0.49879 -0.44418 -0.43163 -0.42802 -0.42020 -0.41516 -0.41088 -0.40655 -0.40001 -0.39267 -0.39052 -0.38446 -0.37075 -0.36270 -0.34112 -0.33373 -0.33367 -0.32920 -0.32379 -0.32329 -0.00496 0.02196 0.02665 0.02927 0.06619 0.07071 0.07779 0.09056 0.09941 0.11126 0.13064 0.13476 0.13715 0.13864 0.14386 0.15201 0.15500 0.16083 0.17483 0.17884 0.18542 0.18925 0.20146 0.20376 0.21276 0.21628 0.22333 0.22671 0.23773 0.23877 0.24593 0.24971 0.25541 0.26370 0.26562 0.26635 0.27600 0.28003 0.28264 0.28683 0.29478 0.30068 0.30422 0.30845 0.31812 0.32468 0.32792 0.34380 0.35925 0.37363 0.38538 0.39857 0.40012 0.40973 0.41174 0.45200 0.45930 0.47747 0.48639 0.49925 0.50984 0.51374 0.51975 0.53237 0.53935 0.55178 0.55586 0.56243 0.56419 0.57166 0.59092 0.60254 0.61604 0.62324 0.65285 0.66578 0.67376 0.68180 0.69071 0.77127 0.93970 0.94318 0.95423 0.96883 0.98344 0.99111 0.99691 1.00994 1.01903 1.02721 1.03603 1.03921 1.05949 1.06582 1.08550 1.09685 1.10240 1.10489 1.10822 1.11930 1.14223 1.15987 1.17878 1.20313 1.22870 1.24667 1.26279 1.29416 1.30286 1.30612 1.31515 1.32582 1.33544 1.34402 1.36002 1.36450 1.37365 1.38175 1.39347 1.40804 1.41303 1.42481 1.43413 1.44376 1.45697 1.46915 1.48000 1.48848 1.50135 1.50745 1.52979 1.54583 1.55160 1.57214 1.58300 1.60353 1.61026 1.61528 1.65390 1.67653 1.69046 1.72627 1.74210 1.75859 1.76323 1.79177 1.82929 1.85320 1.89186 1.97408 2.00936 2.01777 2.03205 2.03473 2.07209 2.08212 2.11361 2.19652 2.21846 2.23769 2.27728 2.28198 2.28670 2.30771 2.34583 2.38152 2.40234 2.44191 2.45908 2.50750 2.56321 2.59766 2.61529 2.68976 2.70423 2.71105 2.72330 2.74199 2.75455 2.77267 2.79090 2.81161 2.88259 2.91020 3.07109 3.08835 3.09598 3.10195 3.11675 3.12266 3.12949 3.14206 3.16940 3.17132 3.18206 3.19607 3.21623 3.26896 3.30035 3.31022 3.32054 3.32969 3.34406 3.36147 3.51083 3.52343 3.66944 3.69352 3.71203 3.72748 3.74127 3.78807 3.80224 3.80831 3.82942 3.83689 3.84270 3.86358 3.87383 3.88896 3.90967 3.91506 3.92116 3.92494 3.93686 3.95035 3.95878 3.96781 4.09413 4.21944 4.23695 4.36080 4.64997 4.66490 4.96630 5.00413 5.02019 5.03138 5.05123 5.08541 5.15408 5.31908 5.37596 5.38651 5.41937 5.43219 5.46530 5.55596 5.64810 5.65462 5.67312 5.68940 5.69776 5.71409 5.76767 6.30949 6.33516 6.35263 6.39144 6.42500 6.45979 6.48275 6.62316 6.66057 14.54858 49.86188 49.88685 49.90411 49.91609 49.93759 49.95109 49.97343 66.82890 66.84294 66.85076 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 -0.692883 0.540550 0.467896 0.420865 -0.707472 0.317843 -0.854197 0.499483 0.388602 0.355305 -0.745636 0.328096 -0.671940 0.351825 0.327908 -0.733825 0.386650 0.391069 -0.661161 0.347247 0.309287 1.060375 -0.476331 -0.431709 -0.517847 -0.00000 -7.62684747e-01 1.37679130e+00 -1.40776426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9386 3.4995 -3.5782 5.3673 -85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173 -13.7488 -9.4063 23.1551 11.7753 -7.0304 3.8173 5.0602 10.7607 22.4783 13.2797 17.3933 -29.6895 -6.8258 1.5668 -26.3887 -30.9619 -1487.4093 -1146.0672 -395.3169 56.0150 -20.7813 100.1733 -37.8535 -43.7175 73.5798 -435.0400 -259.2407 -260.3379 26.6579 -0.1567 10.6616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0764121 8.94E-9 2.125E-5 -10.9342792,2.4724499,8.4618293,-10.8300823,-9.7083981,5.1690852 C01 [X(B1F3H14O7)] 0.8760579 1.6830591 0.9267563 -0.000006594 0.000003274 -0.000011768 0.000017766 -0.000019814 -0.000008416 -0.000015715 -0.000009742 0.000023843 -0.000010926 0.000008371 0.000013960 0.000007384 0.000024922 -0.000004175 0.000012197 -0.000008966 -0.000004366 -0.000002859 -0.000001233 0.000022354 0.000015301 0.000008848 -0.000000214 0.000004747 -0.000001420 0.000009667 0.000015266 0.000018717 -0.000006689 0.000004513 0.000010339 0.000008801 0.000006272 -0.000014157 -0.000007100 0.000012204 -0.000073146 0.000047767 -0.000001275 0.000033173 -0.000016378 -0.000014670 -0.000009654 0.000010175 0.000059228 0.000016422 0.000025379 -0.000023252 -0.000010009 -0.000003349 -0.000024856 -0.000009509 -0.000053216 -0.000022239 0.000001051 -0.000013070 0.000000036 0.000024295 -0.000031702 -0.000009938 -0.000008587 0.000000507 -0.000012200 -0.000002015 -0.000058715 0.000015655 -0.000005543 0.000013113 0.000018072 0.000012961 0.000007124 -0.000044116 0.000011421 0.000036469 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF32 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; Optimization 7H2O-BF3/ CONF32 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/CONF32/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 7 7 7 11 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 18 20 17 18 20 21 23 24 25 1.0291 1.0325 1.0131 1.5219 1.5267 0.9913 1.7263 0.9653 0.978 1.8143 1.5941 0.9654 1.4545 0.9662 0.9657 0.9735 1.8189 1.8741 0.9842 0.9814 0.9778 0.9722 1.4303 1.4078 1.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 18 3 3 17 13 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 18 20 18 20 20 17 18 18 16 20 21 21 23 24 25 24 25 25 109.008 109.2051 104.903 105.0938 111.0889 97.3346 109.4677 118.7007 112.0411 102.9455 110.7909 105.7794 105.8204 119.9553 118.9674 97.2666 91.6072 114.7746 97.459 101.8093 104.4726 165.4893 103.1739 97.3884 103.3207 111.5317 111.6374 108.0197 108.33 107.7942 109.4417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 13 1 1 11 1 5 13 2 3 4 8 17 20 2 3 4 8 17 20 11 16 19 7 16 19 11 16 19 7 16 19 13 9 5 6 8 1 13 9 5 6 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3311 170.5921 172.1283 163.9712 168.5047 177.5555 182.1053 180.6365 176.589 178.0729 167.4117 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 14 15 20 14 14 15 15 18 18 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 16 16 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 18 18 18 19 19 19 19 19 19 18 18 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 16 16 16 4 21 4 21 4 21 13 13 96.9793 -36.1587 -147.1864 79.6756 -66.4436 -179.5009 47.1122 -65.9451 150.1082 44.4392 34.7097 -70.9593 81.1181 -177.3111 -25.9623 75.6086 51.8614 -52.8613 166.5833 61.8606 44.4883 165.8355 -73.7941 -84.6782 36.669 157.0394 153.7821 40.7846 -54.3784 145.0742 -116.8251 -108.2214 -10.1207 -11.7691 86.3317 32.9777 -68.0297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00096 0.00160 0.00264 0.00324 0.00343 0.00407 0.00459 0.00552 0.00663 0.00793 0.00899 0.00964 0.01077 0.01107 0.01129 0.01330 0.01375 0.01507 0.01576 0.01654 0.01859 0.02030 0.02101 0.02346 0.02448 0.02642 0.02820 0.02957 0.03139 0.03414 0.04010 0.04365 0.04846 0.05144 0.05731 0.06201 0.06531 0.06840 0.07266 0.07898 0.08443 0.09753 0.09949 0.12280 0.15723 0.17313 0.18241 0.21012 0.25626 0.27125 0.32330 0.34209 0.34651 0.37777 0.38905 0.42735 0.44808 0.46172 0.46584 0.47230 0.48375 0.49015 0.52330 0.52362 0.52567 0.52650 0.95229 1.34169 Angle between quadratic step and forces= 70.12 degrees. 1 2 3 0.00123122 0.00000740 0.00000000 0.00000641 0.00000150 0.00000150 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 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 1.94468 1.95118 1.91440 2.87604 2.88506 1.87321 3.26232 1.82411 1.84818 3.42845 3.01242 1.82430 2.74867 1.82579 1.82495 1.83968 3.43730 3.54150 1.85985 1.85454 1.84774 1.83713 2.70295 2.66037 2.69223 1.90255 1.90599 1.83090 1.83423 1.93887 1.69881 1.91057 2.07172 1.95549 1.79674 1.93367 1.84620 1.84691 2.09362 2.07637 1.69762 1.59885 2.00319 1.70098 1.77691 1.82339 2.88833 1.80073 1.69975 1.80329 1.94659 1.94844 1.88530 1.89071 1.88136 1.91012 3.10045 2.99029 2.97739 3.00421 2.86184 2.94096 3.09893 3.17834 3.15270 3.08206 3.10796 2.92189 1.69261 -0.63109 -2.56889 1.39060 -1.15966 -3.13288 0.82226 -1.15096 2.61988 0.77561 0.60580 -1.23847 1.41578 -3.09466 -0.45313 1.31962 0.90515 -0.92260 2.90743 1.07967 0.77647 2.89437 -1.28795 -1.47791 0.63999 2.74086 2.68400 0.71183 -0.94908 2.53202 -2.03898 -1.88882 -0.17664 -0.20541 1.50677 0.57557 -1.18734 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00004 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00033 0.00003 -0.00052 0.00129 -0.00002 0.00039 -0.00003 0.00004 -0.00028 -0.00039 -0.00003 0.00008 -0.00000 0.00000 0.00003 0.00021 -0.00275 0.00005 0.00010 0.00006 -0.00001 0.00015 -0.00012 -0.00022 -0.00002 0.00018 -0.00006 0.00006 0.00037 -0.00040 0.00019 0.00038 0.00015 -0.00050 0.00039 -0.00008 -0.00001 -0.00692 0.00663 -0.00033 0.00038 0.00055 -0.00047 -0.00046 -0.00038 0.00109 0.00055 0.00030 0.00011 -0.00015 -0.00002 0.00011 0.00005 -0.00008 0.00010 0.00021 -0.00029 -0.00009 -0.00014 0.00066 -0.00011 -0.00001 0.00006 -0.00026 0.00000 -0.00115 -0.00019 0.00151 0.00064 0.00153 0.00066 -0.00028 -0.00010 -0.00022 -0.00003 0.00100 0.00158 0.00089 0.00148 -0.00022 -0.00067 -0.00029 -0.00073 -0.00001 -0.00028 0.00021 -0.00005 -0.00122 -0.00128 -0.00110 -0.00202 -0.00209 -0.00190 0.00476 0.00765 0.00729 -0.00137 -0.00101 -0.00028 0.00008 -0.00053 -0.00017 -0.00744 -0.00670 0.00014 -0.00033 0.00003 -0.00052 0.00129 -0.00002 0.00039 -0.00003 0.00004 -0.00028 -0.00039 -0.00003 0.00008 -0.00000 0.00000 0.00003 0.00021 -0.00275 0.00005 0.00010 0.00006 -0.00001 0.00015 -0.00012 -0.00022 -0.00002 0.00017 -0.00006 0.00006 0.00037 -0.00040 0.00019 0.00038 0.00015 -0.00050 0.00039 -0.00008 -0.00002 -0.00692 0.00663 -0.00033 0.00037 0.00054 -0.00047 -0.00046 -0.00038 0.00109 0.00055 0.00030 0.00011 -0.00015 -0.00002 0.00011 0.00005 -0.00008 0.00010 0.00021 -0.00029 -0.00009 -0.00014 0.00066 -0.00011 -0.00001 0.00006 -0.00026 0.00000 -0.00115 -0.00019 0.00151 0.00064 0.00153 0.00066 -0.00028 -0.00010 -0.00022 -0.00003 0.00100 0.00158 0.00089 0.00148 -0.00022 -0.00067 -0.00029 -0.00073 -0.00001 -0.00028 0.00021 -0.00005 -0.00122 -0.00128 -0.00110 -0.00202 -0.00209 -0.00190 0.00476 0.00764 0.00729 -0.00137 -0.00101 -0.00028 0.00008 -0.00053 -0.00017 -0.00744 -0.00670 1.94483 1.95084 1.91444 2.87553 2.88635 1.87319 3.26272 1.82408 1.84821 3.42817 3.01203 1.82427 2.74875 1.82579 1.82495 1.83971 3.43751 3.53875 1.85990 1.85464 1.84780 1.83713 2.70310 2.66025 2.69201 1.90252 1.90616 1.83084 1.83430 1.93924 1.69841 1.91076 2.07210 1.95564 1.79623 1.93405 1.84612 1.84689 2.08669 2.08300 1.69729 1.59922 2.00374 1.70051 1.77644 1.82301 2.88942 1.80128 1.70005 1.80339 1.94644 1.94842 1.88541 1.89076 1.88128 1.91022 3.10066 2.99001 2.97730 3.00407 2.86249 2.94085 3.09892 3.17840 3.15245 3.08206 3.10680 2.92170 1.69412 -0.63045 -2.56736 1.39126 -1.15994 -3.13298 0.82205 -1.15099 2.62088 0.77719 0.60669 -1.23700 1.41556 -3.09533 -0.45341 1.31889 0.90514 -0.92288 2.90764 1.07962 0.77525 2.89310 -1.28905 -1.47994 0.63791 2.73895 2.68877 0.71947 -0.94179 2.53065 -2.03999 -1.88910 -0.17656 -0.20594 1.50660 0.56813 -1.19404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.009122 0.001236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.486224e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 817.3944979760 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) -0.0268677729 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.029082 0.000000 1.032518 1.678465 0.000000 2.930165 1.993697 3.249417 0.000000 3.576630 4.473730 3.109248 5.830204 0.000000 3.869821 4.854622 3.487299 6.421270 0.965278 0.000000 2.600317 3.150097 2.961193 4.227585 2.844695 3.297552 0.000000 1.013059 1.664685 1.621854 3.209713 3.144217 3.512552 1.594102 0.000000 3.062812 3.923870 2.846070 5.257179 0.978014 1.542704 1.878105 2.419074 0.000000 3.086086 3.629970 3.632394 4.789485 3.415041 3.653067 0.965377 2.121055 2.452245 0.000000 2.549942 1.521936 3.017980 0.991261 5.864942 6.326743 4.321469 3.052615 5.304542 4.776961 0.000000 3.048486 2.072116 3.726438 1.561076 6.441931 6.854101 4.557500 3.416419 5.784696 4.843293 0.966169 0.000000 3.868746 3.826077 3.260326 3.582369 4.190397 5.069528 4.193221 3.831829 4.080251 5.147554 4.190211 5.007034 0.000000 4.810321 4.774207 4.139038 4.399270 4.737828 5.637406 5.022053 4.770529 4.751980 5.982102 5.054089 5.878467 0.965720 0.000000 3.807771 3.888773 3.321726 3.800505 3.705036 4.635265 3.527836 3.517926 3.486778 4.479390 4.423791 5.135240 0.973514 1.546918 0.000000 2.551769 3.089216 1.526707 4.214148 2.773178 3.263707 3.792845 2.898980 2.967877 4.594852 4.181311 5.018496 2.779914 3.420552 2.999666 0.000000 2.801849 3.544192 1.920829 4.802119 1.814260 2.341702 3.387979 2.855849 2.168200 4.161317 4.800430 5.556149 3.117789 3.713986 3.052455 0.984192 0.000000 2.906325 3.211631 1.976665 3.870069 3.145698 3.837399 3.864982 3.126753 3.249907 4.765531 4.060371 4.939486 1.818942 2.448547 2.168926 0.981380 1.553871 0.000000 3.927653 3.264087 4.011067 1.726346 5.888583 6.663094 4.355374 3.871129 5.337125 5.052660 2.709086 3.152699 2.823732 3.449382 2.931403 4.566489 5.021517 3.901783 0.000000 3.795759 3.300798 3.629668 2.169274 5.338201 6.158011 4.271569 3.776377 4.917611 5.091970 3.050047 3.705126 1.874084 2.489550 2.135945 3.886119 4.355091 3.110899 0.977784 0.000000 3.748923 3.219601 3.959702 2.087350 5.492767 6.261307 3.650717 3.453952 4.833859 4.291946 2.963495 3.256247 3.031386 3.724573 2.818792 4.633965 4.914597 4.037075 0.972169 1.529445 0.000000 3.549032 3.794667 3.794708 4.190904 3.620731 4.299272 1.454536 2.623709 2.764321 2.025222 4.595608 4.822773 3.828181 4.539156 3.001846 4.409327 4.078393 4.150340 3.760575 3.725444 2.912787 0.000000 3.673202 3.522484 4.094892 3.330340 4.816636 5.492253 2.385097 2.933635 3.964137 2.798936 3.861413 3.932527 3.943777 4.689702 3.309085 4.932085 4.868601 4.561577 2.830162 3.141377 1.875884 1.430341 0.000000 4.821053 5.115551 5.107463 5.479883 4.315839 4.895963 2.368059 3.836526 3.491668 2.468036 5.890805 5.998881 5.028685 5.614904 4.118122 5.659040 5.186312 5.426154 4.928843 4.959030 4.011647 1.407808 2.300942 0.000000 3.865998 4.134027 3.729978 4.367053 3.258513 4.138031 2.329681 3.132567 2.702503 3.156752 4.906075 5.366402 2.787962 3.335319 1.841258 3.847717 3.510708 3.375375 3.605722 3.231408 2.973349 1.424667 2.306736 2.312305 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:-.973,1.0052,-1.6467;-1.7497,.3351,-1.5644;-1.0366,1.6899,-.8765;-2.7125,-1.0726,-.5318;1.8401,2.5384,-.0568;2.1374,3.1297,-.7595;1.3461,-.0503,-1.1277;-.0969,.5204,-1.4927;1.7807,1.6561,-.4745;1.8026,-.3122,-1.937;-2.9324,-.6043,-1.3773;-2.94,-1.2867,-2.0613;-1.119,.6114,2.1992;-1.1525,.7542,3.1537;-.228,.266,2.0136;-.9067,2.6406,.311;.0699,2.7572,.275;-1.0536,2.0356,1.0696;-2.1001,-1.7212,.9462;-1.9207,-.9234,1.4823;-1.2204,-1.9726,.6174;1.4548,-1.0616,-.088;.4505,-2.0702,-.2296;2.7158,-1.6874,-.1023;1.2565,-.4233,1.1701; 0.7025853 0.6114669 0.4806108 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= 1.58D-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 -860.076412123916 -860.076412124 1 8.572818312368e+02 -3.673778689574e+03 1.139042197491e+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= 3.48D+01 1.11D+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= 1.73D+00 1.67D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.45D-02 2.45D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.36D-04 9.49D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.48D-07 4.70D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.38D-10 1.45D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.66D-13 5.15D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.92D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.138 1.743 94.048 -0.917 2.000 92.930 89.055 1.014 88.276 -1.576 2.586 88.438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4711.700S Tue Apr 25 08:41:38 2023 -24.64746 -24.64408 -24.64057 -19.17476 -19.13988 -19.13612 -19.13088 -19.12762 -19.12753 -19.12377 -6.85793 -1.19894 -1.15680 -1.15305 -1.07929 -1.03158 -1.02738 -1.01991 -1.01560 -1.00695 -1.00517 -0.58247 -0.57828 -0.56639 -0.55101 -0.54245 -0.54130 -0.53548 -0.53001 -0.51968 -0.50064 -0.49879 -0.44418 -0.43163 -0.42802 -0.42020 -0.41516 -0.41088 -0.40655 -0.40001 -0.39267 -0.39052 -0.38446 -0.37075 -0.36270 -0.34112 -0.33373 -0.33367 -0.32920 -0.32379 -0.32329 -0.00496 0.02196 0.02665 0.02927 0.06619 0.07071 0.07779 0.09056 0.09941 0.11126 0.13064 0.13476 0.13715 0.13864 0.14386 0.15201 0.15500 0.16083 0.17483 0.17884 0.18542 0.18925 0.20146 0.20376 0.21276 0.21628 0.22333 0.22671 0.23773 0.23877 0.24593 0.24971 0.25541 0.26370 0.26562 0.26635 0.27600 0.28003 0.28264 0.28683 0.29478 0.30068 0.30422 0.30845 0.31812 0.32468 0.32792 0.34380 0.35925 0.37363 0.38538 0.39857 0.40012 0.40973 0.41174 0.45200 0.45930 0.47747 0.48639 0.49925 0.50984 0.51374 0.51975 0.53237 0.53935 0.55178 0.55586 0.56243 0.56419 0.57166 0.59092 0.60254 0.61604 0.62324 0.65285 0.66578 0.67376 0.68180 0.69071 0.77127 0.93970 0.94318 0.95423 0.96883 0.98344 0.99111 0.99691 1.00994 1.01903 1.02721 1.03603 1.03922 1.05949 1.06582 1.08550 1.09685 1.10240 1.10489 1.10822 1.11930 1.14223 1.15987 1.17878 1.20313 1.22870 1.24667 1.26279 1.29416 1.30286 1.30612 1.31515 1.32582 1.33544 1.34402 1.36002 1.36450 1.37365 1.38175 1.39347 1.40804 1.41303 1.42481 1.43413 1.44376 1.45697 1.46915 1.48000 1.48848 1.50135 1.50745 1.52979 1.54583 1.55160 1.57214 1.58300 1.60353 1.61026 1.61528 1.65390 1.67653 1.69046 1.72627 1.74210 1.75859 1.76323 1.79177 1.82929 1.85320 1.89186 1.97408 2.00936 2.01777 2.03205 2.03473 2.07209 2.08212 2.11361 2.19652 2.21846 2.23769 2.27728 2.28198 2.28670 2.30771 2.34583 2.38152 2.40234 2.44191 2.45908 2.50750 2.56321 2.59766 2.61529 2.68976 2.70423 2.71105 2.72330 2.74199 2.75455 2.77267 2.79090 2.81161 2.88259 2.91020 3.07109 3.08835 3.09598 3.10195 3.11675 3.12266 3.12949 3.14206 3.16940 3.17132 3.18206 3.19607 3.21623 3.26896 3.30035 3.31022 3.32054 3.32969 3.34406 3.36146 3.51083 3.52343 3.66944 3.69352 3.71203 3.72748 3.74127 3.78807 3.80224 3.80832 3.82942 3.83689 3.84270 3.86358 3.87383 3.88896 3.90967 3.91506 3.92116 3.92494 3.93686 3.95035 3.95878 3.96781 4.09413 4.21944 4.23695 4.36080 4.64997 4.66490 4.96630 5.00413 5.02019 5.03138 5.05123 5.08541 5.15408 5.31908 5.37596 5.38651 5.41937 5.43219 5.46530 5.55596 5.64810 5.65462 5.67312 5.68940 5.69776 5.71409 5.76767 6.30949 6.33516 6.35263 6.39144 6.42500 6.45979 6.48275 6.62316 6.66057 14.54858 49.86188 49.88685 49.90411 49.91609 49.93759 49.95110 49.97343 66.82890 66.84294 66.85077 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 -0.692884 0.540550 0.467896 0.420865 -0.707472 0.317843 -0.854196 0.499483 0.388602 0.355304 -0.745636 0.328096 -0.671940 0.351825 0.327908 -0.733823 0.386650 0.391069 -0.661162 0.347247 0.309287 1.060375 -0.476330 -0.431709 -0.517848 -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 0.815045 -0.001027 -0.498892 0.003325 0.007793 0.043895 -0.004628 1.060375 -0.476330 -0.431709 -0.517848 0.00000 -7.62686556e-01 1.37679180e+00 -1.40776509e+00 9.51375412e+01 1.74346672e+00 9.40484047e+01 -9.17212772e-01 1.99956640e+00 9.29296996e+01 -0.0001 0.0005 0.0011 8.2991 10.7600 15.4122 35.7443 46.4280 52.2888 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 35.4340 46.2154 52.0464 64.0466 70.0112 74.9062 91.3524 119.0491 143.4771 150.3447 162.4993 182.7400 195.4621 210.9051 225.2557 241.2669 267.2373 278.2902 301.2665 306.8565 316.3985 327.7210 342.9792 352.2577 368.9952 416.7178 436.0088 470.4237 493.2318 502.0450 512.5533 542.2399 569.0287 610.3968 646.0828 681.0770 728.2870 742.8485 777.0092 806.1765 887.3034 920.9423 934.1065 960.0077 1009.5680 1060.1821 1129.2157 1345.7992 1590.5991 1613.6163 1623.6355 1655.2526 1658.9745 1700.1618 1762.3789 2465.0377 2604.2382 2920.3936 3270.8809 3427.9505 3482.8581 3553.3286 3555.7374 3659.0382 3692.0491 3815.1410 3815.3435 3830.1243 3831.4539 7.3797 7.7423 7.6128 6.2506 6.2728 7.4315 7.3460 7.0143 6.4059 5.3830 6.2505 4.2563 3.6274 5.7818 6.5719 5.2196 1.1284 1.3690 3.8435 4.2272 1.3013 1.2701 1.7222 3.1171 2.0686 1.2099 1.2256 1.0718 5.5805 13.0674 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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) 0 1-A -860.0764121 9.018E-9 2.118E-5 0.1859815 0.2063617 -859.8700504 -859.8691062 -859.9386752 -10.9342753,2.47245,8.4618253,-10.8300683,-9.708407,5.1690806 C01 [X(B1F3H14O7)] 0.8760594 1.6830595 0.9267576 -1.2926168 0.0199507 -0.0147323 0.0346429 -0.9458997 0.3331257 -0.055852 0.3371785 -1.3934142 0.5249051 -0.3578185 0.3047121 -0.363049 1.0866542 -0.5602193 0.2994512 -0.5479332 0.839789 0.661289 0.1206411 -0.5797625 0.1082852 0.4130827 -0.1409854 -0.5398152 -0.1459289 1.3698542 0.4224083 0.0493006 0.1129844 0.0646988 0.7505694 0.3930235 0.1203531 0.4109875 0.7676562 -1.0393553 -0.0419164 -0.1212198 -0.0329329 -0.8286473 0.1917924 -0.0960848 0.2091515 -0.8670635 0.387895 0.0542023 0.0501822 0.0193337 0.3373422 -0.0257517 0.0564769 -0.0663995 0.3745125 -1.1178124 -0.2086599 -0.1773535 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0.000012187 -0.000008962 -0.000004370 -0.000002908 -0.000001359 0.000022350 0.000015085 0.000008788 -0.000000304 0.000004727 -0.000001432 0.000009679 0.000015345 0.000018658 -0.000006764 0.000004498 0.000010340 0.000008760 0.000006255 -0.000014152 -0.000007101 0.000012162 -0.000073163 0.000047792 -0.000001269 0.000033146 -0.000016402 -0.000014636 -0.000009681 0.000010184 0.000058800 0.000016116 0.000025284 -0.000022871 -0.000010131 -0.000003208 -0.000024834 -0.000009083 -0.000053126 -0.000022103 0.000000851 -0.000012923 0.000000125 0.000024419 -0.000031879 -0.000010184 -0.000008502 0.000000515 -0.000012080 -0.000002019 -0.000058137 0.000015620 -0.000005347 0.000012863 0.000017956 0.000012959 0.000007057 -0.000044040 0.000011409 0.000036310 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; 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/ CONF32 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 51 817.3944979760 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) -0.0268677729 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029082 0.000000 1.032518 1.678465 0.000000 2.930165 1.993697 3.249417 0.000000 3.576630 4.473730 3.109248 5.830204 0.000000 3.869821 4.854622 3.487299 6.421270 0.965278 0.000000 2.600317 3.150097 2.961193 4.227585 2.844695 3.297552 0.000000 1.013059 1.664685 1.621854 3.209713 3.144217 3.512552 1.594102 0.000000 3.062812 3.923870 2.846070 5.257179 0.978014 1.542704 1.878105 2.419074 0.000000 3.086086 3.629970 3.632394 4.789485 3.415041 3.653067 0.965377 2.121055 2.452245 0.000000 2.549942 1.521936 3.017980 0.991261 5.864942 6.326743 4.321469 3.052615 5.304542 4.776961 0.000000 3.048486 2.072116 3.726438 1.561076 6.441931 6.854101 4.557500 3.416419 5.784696 4.843293 0.966169 0.000000 3.868746 3.826077 3.260326 3.582369 4.190397 5.069528 4.193221 3.831829 4.080251 5.147554 4.190211 5.007034 0.000000 4.810321 4.774207 4.139038 4.399270 4.737828 5.637406 5.022053 4.770529 4.751980 5.982102 5.054089 5.878467 0.965720 0.000000 3.807771 3.888773 3.321726 3.800505 3.705036 4.635265 3.527836 3.517926 3.486778 4.479390 4.423791 5.135240 0.973514 1.546918 0.000000 2.551769 3.089216 1.526707 4.214148 2.773178 3.263707 3.792845 2.898980 2.967877 4.594852 4.181311 5.018496 2.779914 3.420552 2.999666 0.000000 2.801849 3.544192 1.920829 4.802119 1.814260 2.341702 3.387979 2.855849 2.168200 4.161317 4.800430 5.556149 3.117789 3.713986 3.052455 0.984192 0.000000 2.906325 3.211631 1.976665 3.870069 3.145698 3.837399 3.864982 3.126753 3.249907 4.765531 4.060371 4.939486 1.818942 2.448547 2.168926 0.981380 1.553871 0.000000 3.927653 3.264087 4.011067 1.726346 5.888583 6.663094 4.355374 3.871129 5.337125 5.052660 2.709086 3.152699 2.823732 3.449382 2.931403 4.566489 5.021517 3.901783 0.000000 3.795759 3.300798 3.629668 2.169274 5.338201 6.158011 4.271569 3.776377 4.917611 5.091970 3.050047 3.705126 1.874084 2.489550 2.135945 3.886119 4.355091 3.110899 0.977784 0.000000 3.748923 3.219601 3.959702 2.087350 5.492767 6.261307 3.650717 3.453952 4.833859 4.291946 2.963495 3.256247 3.031386 3.724573 2.818792 4.633965 4.914597 4.037075 0.972169 1.529445 0.000000 3.549032 3.794667 3.794708 4.190904 3.620731 4.299272 1.454536 2.623709 2.764321 2.025222 4.595608 4.822773 3.828181 4.539156 3.001846 4.409327 4.078393 4.150340 3.760575 3.725444 2.912787 0.000000 3.673202 3.522484 4.094892 3.330340 4.816636 5.492253 2.385097 2.933635 3.964137 2.798936 3.861413 3.932527 3.943777 4.689702 3.309085 4.932085 4.868601 4.561577 2.830162 3.141377 1.875884 1.430341 0.000000 4.821053 5.115551 5.107463 5.479883 4.315839 4.895963 2.368059 3.836526 3.491668 2.468036 5.890805 5.998881 5.028685 5.614904 4.118122 5.659040 5.186312 5.426154 4.928843 4.959030 4.011647 1.407808 2.300942 0.000000 3.865998 4.134027 3.729978 4.367053 3.258513 4.138031 2.329681 3.132567 2.702503 3.156752 4.906075 5.366402 2.787962 3.335319 1.841258 3.847717 3.510708 3.375375 3.605722 3.231408 2.973349 1.424667 2.306736 2.312305 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:-.973,1.0052,-1.6467;-1.7497,.3351,-1.5644;-1.0366,1.6899,-.8765;-2.7125,-1.0726,-.5318;1.8401,2.5384,-.0568;2.1374,3.1297,-.7595;1.3461,-.0503,-1.1277;-.0969,.5204,-1.4927;1.7807,1.6561,-.4745;1.8026,-.3122,-1.937;-2.9324,-.6043,-1.3773;-2.94,-1.2867,-2.0613;-1.119,.6114,2.1992;-1.1525,.7542,3.1537;-.228,.266,2.0136;-.9067,2.6406,.311;.0699,2.7572,.275;-1.0536,2.0356,1.0696;-2.1001,-1.7212,.9462;-1.9207,-.9234,1.4823;-1.2204,-1.9726,.6174;1.4548,-1.0616,-.088;.4505,-2.0702,-.2296;2.7158,-1.6874,-.1023;1.2565,-.4233,1.1701; 0.7025853 0.6114669 0.4806108 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= 1.58D-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 -860.076412123922 -860.076412123907 0.000000000015 -860.076412124 2 8.572818383087e+02 -3.673778702121e+03 1.139042202967e+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. PT111.800S Tue Apr 25 08:41:52 2023 -24.64746 -24.64409 -24.64057 -19.17476 -19.13988 -19.13612 -19.13088 -19.12762 -19.12753 -19.12377 -6.85793 -1.19894 -1.15680 -1.15305 -1.07929 -1.03158 -1.02738 -1.01991 -1.01560 -1.00695 -1.00517 -0.58247 -0.57828 -0.56639 -0.55101 -0.54245 -0.54130 -0.53548 -0.53001 -0.51968 -0.50064 -0.49879 -0.44418 -0.43163 -0.42802 -0.42020 -0.41516 -0.41088 -0.40655 -0.40001 -0.39267 -0.39052 -0.38446 -0.37075 -0.36270 -0.34112 -0.33373 -0.33367 -0.32920 -0.32379 -0.32329 -0.00496 0.02196 0.02665 0.02927 0.06619 0.07071 0.07779 0.09056 0.09941 0.11126 0.13064 0.13476 0.13715 0.13864 0.14386 0.15201 0.15500 0.16083 0.17483 0.17884 0.18542 0.18925 0.20146 0.20376 0.21276 0.21628 0.22333 0.22671 0.23773 0.23877 0.24593 0.24971 0.25541 0.26370 0.26562 0.26635 0.27600 0.28003 0.28264 0.28683 0.29478 0.30068 0.30422 0.30845 0.31812 0.32468 0.32792 0.34380 0.35925 0.37363 0.38538 0.39857 0.40012 0.40973 0.41174 0.45200 0.45930 0.47747 0.48639 0.49925 0.50984 0.51374 0.51975 0.53237 0.53935 0.55178 0.55586 0.56243 0.56419 0.57166 0.59092 0.60254 0.61604 0.62324 0.65285 0.66578 0.67376 0.68180 0.69071 0.77127 0.93970 0.94318 0.95423 0.96883 0.98344 0.99111 0.99691 1.00994 1.01903 1.02721 1.03603 1.03921 1.05949 1.06582 1.08550 1.09685 1.10240 1.10489 1.10822 1.11930 1.14223 1.15987 1.17878 1.20313 1.22870 1.24667 1.26279 1.29416 1.30286 1.30612 1.31515 1.32582 1.33544 1.34402 1.36002 1.36450 1.37365 1.38175 1.39347 1.40804 1.41303 1.42481 1.43413 1.44376 1.45697 1.46915 1.48000 1.48848 1.50135 1.50745 1.52979 1.54583 1.55160 1.57214 1.58300 1.60353 1.61026 1.61528 1.65390 1.67653 1.69046 1.72627 1.74210 1.75859 1.76323 1.79177 1.82929 1.85320 1.89186 1.97408 2.00936 2.01777 2.03205 2.03473 2.07209 2.08212 2.11361 2.19652 2.21846 2.23769 2.27728 2.28198 2.28670 2.30771 2.34583 2.38152 2.40234 2.44191 2.45908 2.50750 2.56321 2.59766 2.61529 2.68976 2.70423 2.71105 2.72330 2.74199 2.75455 2.77267 2.79090 2.81161 2.88259 2.91020 3.07109 3.08835 3.09598 3.10195 3.11675 3.12266 3.12949 3.14206 3.16940 3.17132 3.18206 3.19607 3.21623 3.26896 3.30035 3.31022 3.32054 3.32969 3.34406 3.36146 3.51083 3.52343 3.66944 3.69352 3.71203 3.72748 3.74127 3.78807 3.80224 3.80831 3.82942 3.83689 3.84270 3.86358 3.87383 3.88896 3.90967 3.91506 3.92116 3.92494 3.93686 3.95035 3.95878 3.96781 4.09413 4.21944 4.23695 4.36080 4.64997 4.66490 4.96630 5.00413 5.02019 5.03138 5.05123 5.08541 5.15408 5.31908 5.37596 5.38651 5.41937 5.43219 5.46530 5.55596 5.64810 5.65462 5.67312 5.68940 5.69776 5.71409 5.76767 6.30949 6.33516 6.35263 6.39144 6.42500 6.45979 6.48275 6.62316 6.66057 14.54858 49.86188 49.88685 49.90411 49.91609 49.93759 49.95109 49.97343 66.82890 66.84294 66.85076 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 -0.692883 0.540550 0.467896 0.420865 -0.707472 0.317843 -0.854197 0.499483 0.388602 0.355305 -0.745636 0.328096 -0.671940 0.351825 0.327908 -0.733825 0.386650 0.391069 -0.661161 0.347247 0.309287 1.060375 -0.476330 -0.431709 -0.517848 -0.00000 -1.9386 3.4995 -3.5782 5.3673 -85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173 -13.7488 -9.4063 23.1551 11.7753 -7.0304 3.8173 5.0601 10.7607 22.4783 13.2797 17.3933 -29.6895 -6.8258 1.5668 -26.3887 -30.9619 -1487.4093 -1146.0672 -395.3169 56.0151 -20.7812 100.1733 -37.8535 -43.7175 73.5798 -435.0400 -259.2407 -260.3379 26.6579 -0.1567 10.6616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0764121 RMSD=8.779e-09 Dipole=0.8760585,1.6830592,0.9267567 Quadrupole=-10.9342773,2.4724499,8.4618273,-10.8300769,-9.7084014,5.1690832 PG=C01 [X(B1F3H14O7)] 0 0.8483151153 1.4766771176 1.2230557841 0 1.2242975641 0.7040836913 1.7894009688 0 1.4284075435 1.585919766 0.375912579 0 1.6890068187 -1.2247492848 1.9855509706 0 -0.3908320243 2.5260973045 -1.9637153866 0 -0.5707206056 3.4571867444 -1.7835092017 0 -1.4474172063 0.9224373358 0.1349010891 0 -0.069770069 1.2215964601 0.8790467602 0 -0.8579050378 2.035319456 -1.2583853553 0 -2.1789851753 1.2696346378 0.660463347 0 1.8509685244 -0.4415294344 2.5711566884 0 1.3562842718 -0.6137305303 3.3830165388 0 1.8694802121 -0.9819282666 -1.5840199371 0 2.2297317806 -1.3993276772 -2.3768703453 0 0.9069521503 -0.9358105927 -1.722378369 0 2.0822551575 1.7268433981 -0.9964788908 0 1.2989153795 2.0812838154 -1.4754194121 0 2.1443567923 0.7913190216 -1.2863838868 0 1.2901974826 -2.4016178802 0.7871343612 0 1.6505284809 -2.013583715 -0.0348471382 0 0.3398934135 -2.2047316821 0.7299411855 0 -1.7073730826 -0.4286222653 -0.3370476634 0 -1.355056474 -1.4052484005 0.6467964497 0 -3.0621883922 -0.6089169593 -0.6745256713 0 -0.8978015027 -0.6572149227 -1.4868374266 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; 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/ CONF32 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 51 817.3944979760 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) -0.0268677729 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029082 0.000000 1.032518 1.678465 0.000000 2.930165 1.993697 3.249417 0.000000 3.576630 4.473730 3.109248 5.830204 0.000000 3.869821 4.854622 3.487299 6.421270 0.965278 0.000000 2.600317 3.150097 2.961193 4.227585 2.844695 3.297552 0.000000 1.013059 1.664685 1.621854 3.209713 3.144217 3.512552 1.594102 0.000000 3.062812 3.923870 2.846070 5.257179 0.978014 1.542704 1.878105 2.419074 0.000000 3.086086 3.629970 3.632394 4.789485 3.415041 3.653067 0.965377 2.121055 2.452245 0.000000 2.549942 1.521936 3.017980 0.991261 5.864942 6.326743 4.321469 3.052615 5.304542 4.776961 0.000000 3.048486 2.072116 3.726438 1.561076 6.441931 6.854101 4.557500 3.416419 5.784696 4.843293 0.966169 0.000000 3.868746 3.826077 3.260326 3.582369 4.190397 5.069528 4.193221 3.831829 4.080251 5.147554 4.190211 5.007034 0.000000 4.810321 4.774207 4.139038 4.399270 4.737828 5.637406 5.022053 4.770529 4.751980 5.982102 5.054089 5.878467 0.965720 0.000000 3.807771 3.888773 3.321726 3.800505 3.705036 4.635265 3.527836 3.517926 3.486778 4.479390 4.423791 5.135240 0.973514 1.546918 0.000000 2.551769 3.089216 1.526707 4.214148 2.773178 3.263707 3.792845 2.898980 2.967877 4.594852 4.181311 5.018496 2.779914 3.420552 2.999666 0.000000 2.801849 3.544192 1.920829 4.802119 1.814260 2.341702 3.387979 2.855849 2.168200 4.161317 4.800430 5.556149 3.117789 3.713986 3.052455 0.984192 0.000000 2.906325 3.211631 1.976665 3.870069 3.145698 3.837399 3.864982 3.126753 3.249907 4.765531 4.060371 4.939486 1.818942 2.448547 2.168926 0.981380 1.553871 0.000000 3.927653 3.264087 4.011067 1.726346 5.888583 6.663094 4.355374 3.871129 5.337125 5.052660 2.709086 3.152699 2.823732 3.449382 2.931403 4.566489 5.021517 3.901783 0.000000 3.795759 3.300798 3.629668 2.169274 5.338201 6.158011 4.271569 3.776377 4.917611 5.091970 3.050047 3.705126 1.874084 2.489550 2.135945 3.886119 4.355091 3.110899 0.977784 0.000000 3.748923 3.219601 3.959702 2.087350 5.492767 6.261307 3.650717 3.453952 4.833859 4.291946 2.963495 3.256247 3.031386 3.724573 2.818792 4.633965 4.914597 4.037075 0.972169 1.529445 0.000000 3.549032 3.794667 3.794708 4.190904 3.620731 4.299272 1.454536 2.623709 2.764321 2.025222 4.595608 4.822773 3.828181 4.539156 3.001846 4.409327 4.078393 4.150340 3.760575 3.725444 2.912787 0.000000 3.673202 3.522484 4.094892 3.330340 4.816636 5.492253 2.385097 2.933635 3.964137 2.798936 3.861413 3.932527 3.943777 4.689702 3.309085 4.932085 4.868601 4.561577 2.830162 3.141377 1.875884 1.430341 0.000000 4.821053 5.115551 5.107463 5.479883 4.315839 4.895963 2.368059 3.836526 3.491668 2.468036 5.890805 5.998881 5.028685 5.614904 4.118122 5.659040 5.186312 5.426154 4.928843 4.959030 4.011647 1.407808 2.300942 0.000000 3.865998 4.134027 3.729978 4.367053 3.258513 4.138031 2.329681 3.132567 2.702503 3.156752 4.906075 5.366402 2.787962 3.335319 1.841258 3.847717 3.510708 3.375375 3.605722 3.231408 2.973349 1.424667 2.306736 2.312305 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:-.973,1.0052,-1.6467;-1.7497,.3351,-1.5644;-1.0366,1.6899,-.8765;-2.7125,-1.0726,-.5318;1.8401,2.5384,-.0568;2.1374,3.1297,-.7595;1.3461,-.0503,-1.1277;-.0969,.5204,-1.4927;1.7807,1.6561,-.4745;1.8026,-.3122,-1.937;-2.9324,-.6043,-1.3773;-2.94,-1.2867,-2.0613;-1.119,.6114,2.1992;-1.1525,.7542,3.1537;-.228,.266,2.0136;-.9067,2.6406,.311;.0699,2.7572,.275;-1.0536,2.0356,1.0696;-2.1001,-1.7212,.9462;-1.9207,-.9234,1.4823;-1.2204,-1.9726,.6174;1.4548,-1.0616,-.088;.4505,-2.0702,-.2296;2.7158,-1.6874,-.1023;1.2565,-.4233,1.1701; 0.7025853 0.6114669 0.4806108 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= 1.58D-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 -860.076412123922 -860.076412123902 0.000000000020 -860.076412124 2 8.572818383087e+02 -3.673778702121e+03 1.139042202967e+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 7.8378 158.19 0.0315 0.000 49 52 -0.19386 50 52 0.63454 50 54 0.17124 -859.788379620 2 Singlet-A 7.8625 157.69 0.0427 0.000 50 52 0.10384 51 52 0.65770 51 53 -0.18570 3 Singlet-A 7.9270 156.41 0.0293 0.000 47 52 -0.18503 48 52 0.10231 49 52 0.62611 50 52 0.16697 4 Singlet-A 8.0999 153.07 0.0393 0.000 47 52 0.53873 47 53 -0.12466 48 52 0.36089 48 53 -0.15435 49 52 0.10051 5 Singlet-A 8.1444 152.23 0.1058 0.000 47 52 -0.34546 48 52 0.54644 49 52 -0.16940 50 52 -0.10099 6 Singlet-A 8.3489 148.50 0.0464 0.000 46 52 0.65706 46 53 -0.10690 46 55 -0.10363 47 54 0.10016 7 Singlet-A 8.7061 142.41 0.0246 0.000 51 52 0.20411 51 53 0.64691 51 54 0.12087 8 Singlet-A 8.7190 142.20 0.0073 0.000 49 53 -0.13949 50 52 -0.16681 50 53 0.50777 50 54 0.34306 50 55 -0.16405 9 Singlet-A 8.7820 141.18 0.0228 0.000 45 52 -0.11834 47 52 0.10245 47 53 -0.19176 49 53 0.56564 50 54 0.23468 10 Singlet-A 8.8030 140.84 0.0166 0.000 45 52 -0.27268 49 53 -0.22586 50 53 -0.39645 50 54 0.40362 51 54 0.10978 11 Singlet-A 8.8355 140.33 0.0075 0.000 45 52 -0.20738 50 53 0.14467 50 54 -0.14786 51 53 -0.11794 51 54 0.55146 51 55 0.22175 12 Singlet-A 8.8652 139.86 0.0344 0.000 45 52 0.56297 50 53 -0.13798 50 54 0.21105 51 54 0.27707 13 Singlet-A 8.9164 139.05 0.0380 0.000 47 52 0.13531 47 53 0.36253 47 54 -0.10598 48 52 0.18836 48 53 0.44272 48 54 -0.16157 48 55 -0.11636 48 56 0.10968 14 Singlet-A 8.9565 138.43 0.0065 0.000 45 52 -0.10793 49 54 0.60373 49 55 -0.16181 51 55 -0.19537 15 Singlet-A 8.9906 137.90 0.0020 0.000 47 53 -0.13434 49 54 0.23275 51 54 -0.22546 51 55 0.57103 16 Singlet-A 9.0060 137.67 0.0036 0.000 47 53 0.38857 47 54 0.11769 48 53 -0.32519 49 53 0.16784 50 54 0.13292 50 55 0.31330 51 55 0.18653 17 Singlet-A 9.0231 137.41 0.0007 0.000 47 53 -0.17022 48 53 0.11878 49 53 -0.16332 49 54 -0.13632 49 55 -0.34023 50 53 0.10152 50 55 0.50157 18 Singlet-A 9.0564 136.90 0.0018 0.000 44 52 0.12408 47 53 -0.21276 47 54 0.10125 48 53 0.21927 49 54 0.12988 49 55 0.50580 50 55 0.26785 19 Singlet-A 9.0916 136.37 0.0020 0.000 44 52 0.59874 47 54 0.19016 47 55 0.12347 49 55 -0.15995 20 Singlet-A 9.1086 136.12 0.0114 0.000 44 52 -0.29385 46 52 -0.14628 46 53 -0.18132 47 54 0.45077 47 55 0.20912 48 54 -0.17978 50 55 -0.10274 51 55 0.12174 PT3479S Tue Apr 25 08:49:08 2023 -24.64746 -24.64409 -24.64057 -19.17476 -19.13988 -19.13612 -19.13088 -19.12762 -19.12753 -19.12377 -6.85793 -1.19894 -1.15680 -1.15305 -1.07929 -1.03158 -1.02738 -1.01991 -1.01560 -1.00695 -1.00517 -0.58247 -0.57828 -0.56639 -0.55101 -0.54245 -0.54130 -0.53548 -0.53001 -0.51968 -0.50064 -0.49879 -0.44418 -0.43163 -0.42802 -0.42020 -0.41516 -0.41088 -0.40655 -0.40001 -0.39267 -0.39052 -0.38446 -0.37075 -0.36270 -0.34112 -0.33373 -0.33367 -0.32920 -0.32379 -0.32329 -0.00496 0.02196 0.02665 0.02927 0.06619 0.07071 0.07779 0.09056 0.09941 0.11126 0.13064 0.13476 0.13715 0.13864 0.14386 0.15201 0.15500 0.16083 0.17483 0.17884 0.18542 0.18925 0.20146 0.20376 0.21276 0.21628 0.22333 0.22671 0.23773 0.23877 0.24593 0.24971 0.25541 0.26370 0.26562 0.26635 0.27600 0.28003 0.28264 0.28683 0.29478 0.30068 0.30422 0.30845 0.31812 0.32468 0.32792 0.34380 0.35925 0.37363 0.38538 0.39857 0.40012 0.40973 0.41174 0.45200 0.45930 0.47747 0.48639 0.49925 0.50984 0.51374 0.51975 0.53237 0.53935 0.55178 0.55586 0.56243 0.56419 0.57166 0.59092 0.60254 0.61604 0.62324 0.65285 0.66578 0.67376 0.68180 0.69071 0.77127 0.93970 0.94318 0.95423 0.96883 0.98344 0.99111 0.99691 1.00994 1.01903 1.02721 1.03603 1.03921 1.05949 1.06582 1.08550 1.09685 1.10240 1.10489 1.10822 1.11930 1.14223 1.15987 1.17878 1.20313 1.22870 1.24667 1.26279 1.29416 1.30286 1.30612 1.31515 1.32582 1.33544 1.34402 1.36002 1.36450 1.37365 1.38175 1.39347 1.40804 1.41303 1.42481 1.43413 1.44376 1.45697 1.46915 1.48000 1.48848 1.50135 1.50745 1.52979 1.54583 1.55160 1.57214 1.58300 1.60353 1.61026 1.61528 1.65390 1.67653 1.69046 1.72627 1.74210 1.75859 1.76323 1.79177 1.82929 1.85320 1.89186 1.97408 2.00936 2.01777 2.03205 2.03473 2.07209 2.08212 2.11361 2.19652 2.21846 2.23769 2.27728 2.28198 2.28670 2.30771 2.34583 2.38152 2.40234 2.44191 2.45908 2.50750 2.56321 2.59766 2.61529 2.68976 2.70423 2.71105 2.72330 2.74199 2.75455 2.77267 2.79090 2.81161 2.88259 2.91020 3.07109 3.08835 3.09598 3.10195 3.11675 3.12266 3.12949 3.14206 3.16940 3.17132 3.18206 3.19607 3.21623 3.26896 3.30035 3.31022 3.32054 3.32969 3.34406 3.36146 3.51083 3.52343 3.66944 3.69352 3.71203 3.72748 3.74127 3.78807 3.80224 3.80831 3.82942 3.83689 3.84270 3.86358 3.87383 3.88896 3.90967 3.91506 3.92116 3.92494 3.93686 3.95035 3.95878 3.96781 4.09413 4.21944 4.23695 4.36080 4.64997 4.66490 4.96630 5.00413 5.02019 5.03138 5.05123 5.08541 5.15408 5.31908 5.37596 5.38651 5.41937 5.43219 5.46530 5.55596 5.64810 5.65462 5.67312 5.68940 5.69776 5.71409 5.76767 6.30949 6.33516 6.35263 6.39144 6.42500 6.45979 6.48275 6.62316 6.66057 14.54858 49.86188 49.88685 49.90411 49.91609 49.93759 49.95109 49.97343 66.82890 66.84294 66.85076 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 -0.692883 0.540550 0.467896 0.420865 -0.707472 0.317843 -0.854197 0.499483 0.388602 0.355305 -0.745636 0.328096 -0.671940 0.351825 0.327908 -0.733825 0.386650 0.391069 -0.661161 0.347247 0.309287 1.060375 -0.476330 -0.431709 -0.517848 0.00000 -1.9386 3.4995 -3.5782 5.3673 -85.2904 -80.9478 -48.3864 11.7753 -7.0304 3.8173 -13.7488 -9.4063 23.1551 11.7753 -7.0304 3.8173 5.0601 10.7607 22.4783 13.2797 17.3933 -29.6895 -6.8258 1.5668 -26.3887 -30.9619 -1487.4093 -1146.0672 -395.3169 56.0151 -20.7812 100.1733 -37.8535 -43.7175 73.5798 -435.0400 -259.2407 -260.3379 26.6579 -0.1567 10.6616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0764121 RMSD=8.779e-09 PG=C01 [X(B1F3H14O7)] 0 0.8483151153 1.4766771176 1.2230557841 0 1.2242975641 0.7040836913 1.7894009688 0 1.4284075435 1.585919766 0.375912579 0 1.6890068187 -1.2247492848 1.9855509706 0 -0.3908320243 2.5260973045 -1.9637153866 0 -0.5707206056 3.4571867444 -1.7835092017 0 -1.4474172063 0.9224373358 0.1349010891 0 -0.069770069 1.2215964601 0.8790467602 0 -0.8579050378 2.035319456 -1.2583853553 0 -2.1789851753 1.2696346378 0.660463347 0 1.8509685244 -0.4415294344 2.5711566884 0 1.3562842718 -0.6137305303 3.3830165388 0 1.8694802121 -0.9819282666 -1.5840199371 0 2.2297317806 -1.3993276772 -2.3768703453 0 0.9069521503 -0.9358105927 -1.722378369 0 2.0822551575 1.7268433981 -0.9964788908 0 1.2989153795 2.0812838154 -1.4754194121 0 2.1443567923 0.7913190216 -1.2863838868 0 1.2901974826 -2.4016178802 0.7871343612 0 1.6505284809 -2.013583715 -0.0348471382 0 0.3398934135 -2.2047316821 0.7299411855 0 -1.7073730826 -0.4286222653 -0.3370476634 0 -1.355056474 -1.4052484005 0.6467964497 0 -3.0621883922 -0.6089169593 -0.6745256713 0 -0.8978015027 -0.6572149227 -1.4868374266 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:.8483,1.4767,1.2231;1.2243,.7041,1.7894;1.4284,1.5859,.3759;1.689,-1.2247,1.9856;-.3908,2.5261,-1.9637;-.5707,3.4572,-1.7835;-1.4474,.9224,.1349;-.0698,1.2216,.879;-.8579,2.0353,-1.2584;-2.179,1.2696,.6605;1.851,-.4415,2.5712;1.3563,-.6137,3.383;1.8695,-.9819,-1.584;2.2297,-1.3993,-2.3769;.907,-.9358,-1.7224;2.0823,1.7268,-.9965;1.2989,2.0813,-1.4754;2.1444,.7913,-1.2864;1.2902,-2.4016,.7871;1.6505,-2.0136,-.0348;.3399,-2.2047,.7299;-1.7074,-.4286,-.337;-1.3551,-1.4052,.6468;-3.0622,-.6089,-.6745;-.8978,-.6572,-1.4868; 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/ CONF32 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 51 817.3944979760 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) -0.0268677729 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029082 0.000000 1.032518 1.678465 0.000000 2.930165 1.993697 3.249417 0.000000 3.576630 4.473730 3.109248 5.830204 0.000000 3.869821 4.854622 3.487299 6.421270 0.965278 0.000000 2.600317 3.150097 2.961193 4.227585 2.844695 3.297552 0.000000 1.013059 1.664685 1.621854 3.209713 3.144217 3.512552 1.594102 0.000000 3.062812 3.923870 2.846070 5.257179 0.978014 1.542704 1.878105 2.419074 0.000000 3.086086 3.629970 3.632394 4.789485 3.415041 3.653067 0.965377 2.121055 2.452245 0.000000 2.549942 1.521936 3.017980 0.991261 5.864942 6.326743 4.321469 3.052615 5.304542 4.776961 0.000000 3.048486 2.072116 3.726438 1.561076 6.441931 6.854101 4.557500 3.416419 5.784696 4.843293 0.966169 0.000000 3.868746 3.826077 3.260326 3.582369 4.190397 5.069528 4.193221 3.831829 4.080251 5.147554 4.190211 5.007034 0.000000 4.810321 4.774207 4.139038 4.399270 4.737828 5.637406 5.022053 4.770529 4.751980 5.982102 5.054089 5.878467 0.965720 0.000000 3.807771 3.888773 3.321726 3.800505 3.705036 4.635265 3.527836 3.517926 3.486778 4.479390 4.423791 5.135240 0.973514 1.546918 0.000000 2.551769 3.089216 1.526707 4.214148 2.773178 3.263707 3.792845 2.898980 2.967877 4.594852 4.181311 5.018496 2.779914 3.420552 2.999666 0.000000 2.801849 3.544192 1.920829 4.802119 1.814260 2.341702 3.387979 2.855849 2.168200 4.161317 4.800430 5.556149 3.117789 3.713986 3.052455 0.984192 0.000000 2.906325 3.211631 1.976665 3.870069 3.145698 3.837399 3.864982 3.126753 3.249907 4.765531 4.060371 4.939486 1.818942 2.448547 2.168926 0.981380 1.553871 0.000000 3.927653 3.264087 4.011067 1.726346 5.888583 6.663094 4.355374 3.871129 5.337125 5.052660 2.709086 3.152699 2.823732 3.449382 2.931403 4.566489 5.021517 3.901783 0.000000 3.795759 3.300798 3.629668 2.169274 5.338201 6.158011 4.271569 3.776377 4.917611 5.091970 3.050047 3.705126 1.874084 2.489550 2.135945 3.886119 4.355091 3.110899 0.977784 0.000000 3.748923 3.219601 3.959702 2.087350 5.492767 6.261307 3.650717 3.453952 4.833859 4.291946 2.963495 3.256247 3.031386 3.724573 2.818792 4.633965 4.914597 4.037075 0.972169 1.529445 0.000000 3.549032 3.794667 3.794708 4.190904 3.620731 4.299272 1.454536 2.623709 2.764321 2.025222 4.595608 4.822773 3.828181 4.539156 3.001846 4.409327 4.078393 4.150340 3.760575 3.725444 2.912787 0.000000 3.673202 3.522484 4.094892 3.330340 4.816636 5.492253 2.385097 2.933635 3.964137 2.798936 3.861413 3.932527 3.943777 4.689702 3.309085 4.932085 4.868601 4.561577 2.830162 3.141377 1.875884 1.430341 0.000000 4.821053 5.115551 5.107463 5.479883 4.315839 4.895963 2.368059 3.836526 3.491668 2.468036 5.890805 5.998881 5.028685 5.614904 4.118122 5.659040 5.186312 5.426154 4.928843 4.959030 4.011647 1.407808 2.300942 0.000000 3.865998 4.134027 3.729978 4.367053 3.258513 4.138031 2.329681 3.132567 2.702503 3.156752 4.906075 5.366402 2.787962 3.335319 1.841258 3.847717 3.510708 3.375375 3.605722 3.231408 2.973349 1.424667 2.306736 2.312305 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:-.973,1.0052,-1.6467;-1.7497,.3351,-1.5644;-1.0366,1.6899,-.8765;-2.7125,-1.0726,-.5318;1.8401,2.5384,-.0568;2.1374,3.1297,-.7595;1.3461,-.0503,-1.1277;-.0969,.5204,-1.4927;1.7807,1.6561,-.4745;1.8026,-.3122,-1.937;-2.9324,-.6043,-1.3773;-2.94,-1.2867,-2.0613;-1.119,.6114,2.1992;-1.1525,.7542,3.1537;-.228,.266,2.0136;-.9067,2.6406,.311;.0699,2.7572,.275;-1.0536,2.0356,1.0696;-2.1001,-1.7212,.9462;-1.9207,-.9234,1.4823;-1.2204,-1.9726,.6174;1.4548,-1.0616,-.088;.4505,-2.0702,-.2296;2.7158,-1.6874,-.1023;1.2565,-.4233,1.1701; 0.7025853 0.6114669 0.4806108 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= 4.87D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081806526425 -860.116827847645 -0.035021321220 -860.116986888516 -0.000159040871 -860.117137686173 -0.000150797656 -860.117146091398 -0.000008405225 -860.117146961743 -0.000000870345 -860.117146986844 -0.000000025101 -860.117146997266 -0.000000010423 -860.117146997344 -0.000000000078 -860.117146997383 -0.000000000039 -860.117146997 10 8.571668230824e+02 -3.674069755740e+03 1.139407536938e+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. PT1675.700S Tue Apr 25 08:52:39 2023 -24.64568 -24.64216 -24.63875 -19.17409 -19.13941 -19.13581 -19.12898 -19.12735 -19.12734 -19.12354 -6.84776 -1.19524 -1.15390 -1.15006 -1.07815 -1.03041 -1.02620 -1.01849 -1.01373 -1.00570 -1.00372 -0.57988 -0.57640 -0.56517 -0.54952 -0.54091 -0.53968 -0.53417 -0.52860 -0.51741 -0.49784 -0.49588 -0.44321 -0.43103 -0.42778 -0.41908 -0.41425 -0.41081 -0.40656 -0.39991 -0.39201 -0.38989 -0.38414 -0.36996 -0.36166 -0.34122 -0.33381 -0.33362 -0.32878 -0.32402 -0.32345 -0.00548 0.02113 0.02598 0.02858 0.06434 0.06916 0.07611 0.08903 0.09740 0.10964 0.12788 0.13050 0.13484 0.13693 0.14047 0.14727 0.15231 0.15783 0.17065 0.17693 0.17998 0.18355 0.19694 0.19867 0.20778 0.21319 0.21692 0.21922 0.23152 0.23399 0.23530 0.24371 0.24501 0.25284 0.25675 0.26183 0.26929 0.27349 0.27417 0.28037 0.28430 0.29210 0.29456 0.30191 0.30697 0.31325 0.32270 0.33080 0.34475 0.36276 0.37363 0.37615 0.38851 0.39402 0.39928 0.42465 0.43921 0.44485 0.44973 0.45534 0.46949 0.47418 0.48247 0.49303 0.49600 0.50556 0.51433 0.51988 0.52500 0.53545 0.54233 0.54792 0.56165 0.56618 0.57310 0.58357 0.59318 0.59635 0.60968 0.61772 0.62716 0.64894 0.65393 0.66542 0.66605 0.68984 0.69883 0.71274 0.72694 0.73172 0.74134 0.74944 0.76680 0.77031 0.78666 0.80347 0.81513 0.83124 0.83678 0.85089 0.85818 0.87027 0.87634 0.88406 0.89546 0.90327 0.92020 0.93428 0.94909 0.94991 0.95508 0.95864 0.97485 0.97973 0.98944 0.99773 1.01081 1.01284 1.02006 1.02962 1.03447 1.04540 1.04788 1.05381 1.06643 1.07316 1.07690 1.08527 1.09469 1.11011 1.11895 1.13062 1.14056 1.14453 1.15626 1.17604 1.18199 1.18614 1.19139 1.20216 1.21361 1.21512 1.23299 1.23968 1.24900 1.26746 1.27434 1.28752 1.29865 1.29874 1.31376 1.31714 1.32533 1.33967 1.34636 1.35156 1.36246 1.36860 1.36936 1.38839 1.38906 1.39580 1.40672 1.42030 1.42554 1.43574 1.44578 1.45041 1.46303 1.48099 1.49786 1.50427 1.52750 1.52810 1.53511 1.55485 1.56757 1.58550 1.59713 1.60612 1.62004 1.62573 1.63217 1.63885 1.64964 1.66081 1.68411 1.69299 1.70076 1.71391 1.74621 1.76264 1.76824 1.79563 1.80154 1.81757 1.83645 1.85556 1.85936 1.87355 1.90732 1.93247 1.94417 1.97456 1.99912 2.01754 2.06027 2.07297 2.10651 2.14762 2.18035 2.20307 2.22829 2.25588 2.26652 2.30596 2.31257 2.31897 2.33196 2.34843 2.40041 2.45668 2.52371 2.56021 2.60499 2.67914 2.70673 2.71493 2.73622 2.75034 2.76267 2.78692 2.79325 2.80758 2.82618 2.83701 2.86031 2.86374 2.93222 2.94886 2.97097 2.98706 3.01261 3.07555 3.14097 3.16075 3.16967 3.21115 3.22373 3.23271 3.24486 3.26334 3.28285 3.30275 3.31154 3.32442 3.32762 3.34664 3.35435 3.38441 3.40740 3.42188 3.43180 3.45006 3.45837 3.46752 3.47676 3.49169 3.49571 3.49979 3.51205 3.53041 3.54427 3.56948 3.59329 3.60471 3.62508 3.63420 3.66079 3.77667 3.79748 3.83510 3.85722 3.88984 3.90285 3.94963 3.96530 4.02597 4.03796 4.06151 4.06233 4.08908 4.09740 4.11045 4.14357 4.17639 4.18477 4.19887 4.21549 4.23331 4.25098 4.28158 4.32657 4.33168 4.34022 4.35461 4.35804 4.39162 4.43157 4.62512 4.63275 4.64377 4.65156 4.66151 4.67340 4.68109 4.68631 4.69428 4.71261 4.72412 4.73758 4.74807 4.74832 4.76818 4.80170 4.83938 4.85525 4.88372 4.88618 4.90280 4.91234 4.91749 4.93154 4.93589 4.96464 4.97345 5.01600 5.02773 5.03151 5.04707 5.06028 5.09157 5.09943 5.12351 5.13795 5.14745 5.15899 5.17202 5.18332 5.19262 5.20879 5.22213 5.24653 5.27767 5.28401 5.28914 5.30039 5.32503 5.32919 5.33401 5.35385 5.36129 5.37615 5.40028 5.40571 5.41923 5.42815 5.44158 5.45182 5.47356 5.48283 5.49052 5.49923 5.54510 5.54986 5.56722 5.57421 5.58998 5.60226 5.61089 5.61925 5.62887 5.64914 5.65558 5.66155 5.70303 5.71806 5.73521 5.76043 5.77970 5.79290 5.81439 5.85890 5.86841 5.91418 5.94062 5.95440 5.96096 6.12201 6.40867 6.46788 6.49281 6.51303 6.54596 6.57551 6.64948 6.65271 6.65506 6.65932 6.69238 6.70832 6.72762 6.74550 6.76620 6.79651 6.80672 6.86275 6.87773 6.91865 6.93260 6.94517 6.95776 6.98460 7.00225 7.01175 7.02086 7.03126 7.03660 7.07121 7.08524 7.11464 7.11840 7.14070 7.16754 7.23142 7.35048 7.36811 7.38562 7.43010 7.44194 7.65945 8.05285 8.06861 14.35809 14.36454 14.37569 14.38493 14.39175 14.39837 14.40650 14.41414 14.41834 14.42639 14.43231 14.44825 14.45081 14.45743 14.46387 14.47693 14.50091 14.50818 14.52230 14.53184 14.58457 14.66721 14.67387 14.67944 14.68807 14.69717 14.71194 14.84178 14.89904 14.98402 15.03887 15.05714 15.06973 15.07810 15.09154 15.99963 19.34044 19.35264 19.36059 19.36826 19.37447 19.39368 19.40794 19.43184 19.44861 19.46794 19.52114 19.56777 19.57799 19.62668 19.66999 49.99492 50.01657 50.02341 50.04696 50.05956 50.08699 50.17964 66.98533 67.06283 67.07340 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 -0.900987 0.633535 0.614093 0.507583 -0.752052 0.293074 -1.005318 0.641773 0.440843 0.327731 -0.826790 0.297771 -0.707885 0.306082 0.404057 -0.885934 0.444926 0.433740 -0.741256 0.382176 0.332382 1.327601 -0.479028 -0.540596 -0.547520 -0.00000 -2.2014 3.6231 -3.5385 5.5222 -83.9031 -79.8913 -48.2579 11.4842 -6.7787 3.7486 -13.2190 -9.2072 22.4262 11.4842 -6.7787 3.7486 1.7160 12.0492 21.4650 12.0193 17.5221 -28.7405 -7.5094 1.9039 -25.6773 -29.7614 -1471.8588 -1132.5853 -395.4894 55.5822 -18.9674 98.3159 -37.5048 -42.8374 72.1808 -429.5723 -256.2972 -259.4657 25.6837 -0.0644 10.1323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF32water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.117147 RMSD=2.391e-09 Dipole=0.9900027,1.6877986,0.944125 Quadrupole=-10.5996897,2.3367023,8.2629874,-10.5526333,-9.3597962,4.978182 PG=C01 [X(B1F3H14O7)] 0 0.8483151153 1.4766771176 1.2230557841 0 1.2242975641 0.7040836913 1.7894009688 0 1.4284075435 1.585919766 0.375912579 0 1.6890068187 -1.2247492848 1.9855509706 0 -0.3908320243 2.5260973045 -1.9637153866 0 -0.5707206056 3.4571867444 -1.7835092017 0 -1.4474172063 0.9224373358 0.1349010891 0 -0.069770069 1.2215964601 0.8790467602 0 -0.8579050378 2.035319456 -1.2583853553 0 -2.1789851753 1.2696346378 0.660463347 0 1.8509685244 -0.4415294344 2.5711566884 0 1.3562842718 -0.6137305303 3.3830165388 0 1.8694802121 -0.9819282666 -1.5840199371 0 2.2297317806 -1.3993276772 -2.3768703453 0 0.9069521503 -0.9358105927 -1.722378369 0 2.0822551575 1.7268433981 -0.9964788908 0 1.2989153795 2.0812838154 -1.4754194121 0 2.1443567923 0.7913190216 -1.2863838868 0 1.2901974826 -2.4016178802 0.7871343612 0 1.6505284809 -2.013583715 -0.0348471382 0 0.3398934135 -2.2047316821 0.7299411855 0 -1.7073730826 -0.4286222653 -0.3370476634 0 -1.355056474 -1.4052484005 0.6467964497 0 -3.0621883922 -0.6089169593 -0.6745256713 0 -0.8978015027 -0.6572149227 -1.4868374266