Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 6Agua-BF3 CONF31 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5503,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2431;.901,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6033,-1.1892,1.1824; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212249/Gau-22840.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212249/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF31/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF31 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3861 1.3658 1.4177 1.518 1.7352 1.0293 1.0248 1.4924 1.5251 0.9662 0.9594 0.959 0.9662 0.9836 0.9896 0.9609 1.675 1.7489 0.9746 1.8009 0.9594 0.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 113.641 108.4356 107.5033 110.8029 107.7265 108.5724 130.38 113.8117 115.0082 111.0914 105.6883 103.3753 105.6766 109.55 107.6238 106.8322 106.2089 119.4423 103.7461 100.8441 105.1616 112.5384 111.8674 106.1066 107.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 4 17 5 5 13 11 4 17 6 7 14 15 18 22 6 7 14 15 18 22 13 11 21 19 17 21 13 11 21 19 17 21 3 8 4 1 11 3 3 8 4 1 11 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.8415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9488 173.9732 165.0996 170.3177 169.8936 175.235 186.3463 174.5644 179.5571 175.8113 185.7682 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 117.9719 -116.6604 1.4555 163.0834 -67.1333 40.2473 170.0306 -79.802 49.9813 -167.8326 62.8461 -70.1783 39.3641 58.4608 168.0032 83.8028 -30.7829 -45.9042 -160.4899 -14.1646 95.2863 93.5084 -157.0406 103.9923 -10.333 -140.7329 104.9418 88.7799 -154.0012 -153.5258 -36.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 682.4350551246 22 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= 292 RedAO= T EigKep= 1.89D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00158 0.00285 0.00336 0.00451 0.00687 0.00765 0.00925 0.01195 0.01281 0.01659 0.02013 0.02336 0.02664 0.02842 0.03245 0.03587 0.03689 0.03890 0.05154 0.05572 0.06065 0.06219 0.06977 0.07252 0.07594 0.08255 0.08897 0.09321 0.09921 0.10204 0.10587 0.11001 0.11206 0.11981 0.12038 0.12667 0.14275 0.17038 0.17775 0.19703 0.21755 0.26007 0.38993 0.41337 0.42082 0.47017 0.48130 0.50461 0.50798 0.51387 0.51709 0.53957 0.54724 0.55481 0.55614 0.55740 0.56105 0.61245 1.60702 -2.04831625e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.64242 2.58611 2.69760 2.87984 3.25309 1.91893 1.93077 2.94423 2.92419 1.83775 1.81895 1.81725 1.83586 1.85535 1.86242 1.81963 3.27340 3.37142 1.85065 3.45694 1.81682 1.84772 1.99286 1.90185 1.86755 1.93686 1.87801 1.88230 2.33452 1.95971 1.98593 1.92431 1.86572 1.82168 1.85062 1.90019 1.96609 1.87233 1.86050 2.11552 1.82579 1.78069 1.85978 2.21597 2.08625 1.86329 1.94700 3.12666 3.06294 2.99360 2.77530 2.92127 2.91699 3.03055 3.23907 3.00778 3.16598 2.98593 3.20031 1.70301 -2.37131 -0.31839 2.97381 -1.10818 0.82493 3.02613 -1.26561 0.93559 -2.69959 1.27773 -1.08432 0.85042 1.10286 3.03760 1.53062 -0.52007 -0.66161 -2.71229 -0.23239 1.81350 1.65414 -2.58315 1.86821 -0.27000 -2.31229 1.83268 1.36536 -2.64790 -2.83631 -0.56639 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00001 0.00002 -0.00011 0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 0.00003 -0.00006 -0.00005 0.00009 -0.00007 -0.00001 0.00011 -0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00007 0.00002 -0.00010 -0.00005 -0.00002 0.00005 0.00012 0.00006 -0.00002 0.00010 0.00021 -0.00005 -0.00004 -0.00005 -0.00008 -0.00013 0.00012 0.00009 -0.00014 -0.00012 -0.00012 0.00010 0.00002 0.00010 0.00002 0.00009 0.00001 0.00004 0.00007 0.00003 0.00004 0.00002 0.00003 -0.00012 -0.00022 -0.00003 -0.00012 -0.00016 -0.00029 -0.00006 -0.00019 -0.00006 -0.00001 0.00002 0.00007 0.00030 0.00021 0.00029 0.00020 0.00001 0.00000 -0.00003 0.00007 0.00002 0.00001 0.00003 -0.00005 -0.00008 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00004 -0.00017 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00000 0.00004 0.00002 -0.00002 -0.00008 0.00008 0.00002 0.00003 0.00011 0.00006 0.00004 -0.00002 0.00002 0.00008 -0.00009 -0.00003 -0.00035 -0.00004 -0.00001 -0.00008 0.00003 -0.00004 -0.00013 0.00005 -0.00013 -0.00003 -0.00003 -0.00007 0.00019 -0.00009 0.00007 -0.00006 0.00016 0.00019 0.00019 0.00001 -0.00009 0.00003 -0.00008 0.00000 -0.00010 0.00003 -0.00012 -0.00003 0.00004 -0.00005 0.00002 0.00015 -0.00001 0.00022 0.00006 -0.00003 -0.00039 0.00008 -0.00028 -0.00004 0.00003 0.00007 0.00014 -0.00011 -0.00020 -0.00006 -0.00015 0.00002 -0.00001 -0.00002 0.00009 -0.00009 0.00002 0.00004 -0.00010 -0.00011 0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00021 0.00002 -0.00007 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00005 -0.00007 -0.00012 0.00017 -0.00005 0.00002 0.00023 0.00006 0.00006 -0.00003 0.00006 0.00007 -0.00016 -0.00001 -0.00044 -0.00009 -0.00003 -0.00003 0.00014 0.00002 -0.00015 0.00015 0.00007 -0.00008 -0.00007 -0.00012 0.00012 -0.00022 0.00019 0.00003 0.00002 0.00007 0.00007 0.00011 -0.00007 0.00012 -0.00006 0.00009 -0.00010 0.00007 -0.00005 0.00000 0.00008 -0.00002 0.00005 0.00003 -0.00023 0.00020 -0.00006 -0.00019 -0.00067 0.00001 -0.00047 -0.00010 0.00003 0.00009 0.00021 0.00019 0.00000 0.00023 0.00005 2.64244 2.58611 2.69758 2.87993 3.25300 1.91895 1.93081 2.94413 2.92408 1.83778 1.81896 1.81726 1.83586 1.85539 1.86243 1.81964 3.27341 3.37121 1.85067 3.45687 1.81684 1.84774 1.99287 1.90185 1.86751 1.93690 1.87799 1.88228 2.33453 1.95976 1.98585 1.92418 1.86589 1.82163 1.85064 1.90041 1.96615 1.87239 1.86047 2.11558 1.82585 1.78054 1.85977 2.21553 2.08616 1.86326 1.94697 3.12680 3.06296 2.99346 2.77545 2.92134 2.91691 3.03048 3.23895 3.00789 3.16576 2.98612 3.20033 1.70303 -2.37123 -0.31832 2.97392 -1.10825 0.82506 3.02607 -1.26552 0.93549 -2.69952 1.27768 -1.08432 0.85050 1.10283 3.03765 1.53064 -0.52030 -0.66141 -2.71235 -0.23259 1.81282 1.65416 -2.58362 1.86811 -0.26998 -2.31220 1.83289 1.36555 -2.64790 -2.83608 -0.56634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001577 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3983 1.3685 1.4275 1.5239 1.7215 1.0155 1.0217 1.558 1.5474 0.9725 0.9625 0.9616 0.9715 0.9818 0.9856 0.9629 1.7322 1.7841 0.9793 1.8293 0.9614 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 114.1823 108.9678 107.0025 110.9737 107.6018 107.848 133.7583 112.2832 113.7853 110.2546 106.8976 104.3746 106.033 108.8726 112.6489 107.2766 106.5988 121.2105 104.6099 102.0262 106.5574 126.9658 119.5335 106.7585 111.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 4 17 5 5 13 11 4 6 7 14 15 18 22 6 7 14 15 18 13 11 21 19 17 21 13 11 21 19 17 3 8 4 1 11 3 3 8 4 1 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4934 171.5208 159.0128 167.3763 167.1314 173.6375 185.5851 172.3329 181.3973 171.0813 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 97.5751 -135.8659 -18.2422 170.3865 -63.494 47.2651 173.3846 -72.5141 53.6054 -154.6749 73.2086 -62.1269 48.7255 63.1892 174.0415 87.6979 -29.7978 -37.9072 -155.4028 -13.3151 103.9057 94.7754 -148.0039 107.0408 -15.47 -132.4844 105.0048 78.2293 -151.7137 -162.5087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220928755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3086,.2373,.3503;2.0169,1.2147,-.3313;2.0901,-.5502,1.1469;.2908,.8682,1.1092;.6542,-.6586,-.6859;.3366,-1.5634,-.3118;-.0805,-.2115,-1.2432;.9009,2.6062,-1.2785;-2.8735,1.2141,1.2984;-3.2616,-2.523,.7579;-1.1836,.5979,-1.9168;-1.8755,.702,-1.2504;-.1545,-2.8065,.3521;-1.0462,-2.6404,.7479;-.7801,1.4888,-2.0224;.4411,-3.0022,1.0803;-2.3737,.5575,.809;-1.4355,.7178,1.0189;.2301,2.9114,-1.9033;.7076,3.0924,-2.7155;-2.5546,-2.158,1.2933;-2.6034,-1.1892,1.1824; 0.000000 1.386138 0.000000 1.365846 2.303329 0.000000 1.417732 2.274703 2.291494 0.000000 1.518040 2.343407 2.330789 2.384399 0.000000 2.150746 3.246755 2.495842 2.816699 1.029340 0.000000 2.161037 2.695224 3.246331 2.614776 1.024830 1.693824 0.000000 2.903607 2.019620 4.154510 3.015646 3.327289 4.317235 2.983905 0.000000 4.398126 5.154766 5.270068 3.188785 4.459748 4.540009 4.036444 4.777553 0.000000 5.354627 6.558823 5.716962 4.923678 4.571010 3.874488 4.412115 6.912446 3.795819 0.000000 3.388431 3.624594 4.628444 3.376975 2.544004 3.091689 1.525119 2.964141 3.684178 4.605666 0.000000 3.594002 4.032126 4.800138 3.207512 2.927354 3.302439 2.014091 3.366806 2.784732 4.044123 0.966242 0.000000 3.377197 4.620790 3.280368 3.778191 2.518934 1.492387 3.047042 5.750663 4.945049 3.146248 4.218686 4.223648 0.000000 3.739607 5.040718 3.790075 3.772050 2.979098 2.048184 3.285853 5.951874 4.301072 2.218489 4.196040 3.981539 0.989641 0.000000 3.399846 3.279990 4.737157 3.367349 2.907735 3.672730 1.996900 2.151301 3.935165 5.475564 0.983644 1.553966 4.947627 4.979531 0.000000 3.432140 4.717763 2.955599 3.873364 2.942319 2.004735 3.668588 6.101574 5.367592 3.747459 4.958175 4.951731 0.960921 1.566366 5.593468 0.000000 3.724553 4.583525 4.611583 2.699239 3.589131 3.619368 3.171997 4.390651 0.959376 3.206324 2.974590 2.123752 4.055867 3.463050 3.379878 4.546201 0.000000 2.865008 3.740140 3.748918 1.735178 3.027846 3.180392 2.795842 3.781951 1.546706 3.728990 2.949002 2.311653 3.808720 3.391564 3.205255 4.166971 0.974622 0.000000 3.659630 2.922791 4.974595 3.640565 3.795641 4.750591 3.206973 0.966205 4.771211 6.986166 2.711291 3.121122 6.158675 6.283379 1.748917 6.626986 4.435894 4.015674 0.000000 4.232317 3.305300 5.486270 4.444062 4.265271 5.252847 3.701993 1.529348 5.697740 7.704015 3.230664 3.812230 6.704553 6.923654 2.294662 7.184965 5.323753 4.917103 0.959406 0.000000 4.642349 5.908685 4.917304 4.157877 4.057374 3.359891 4.042787 6.422828 3.387122 0.959000 4.447464 3.887327 2.658372 1.674952 5.238494 3.119672 2.764304 3.098060 6.608488 7.367495 0.000000 4.246297 5.423682 4.736901 3.551666 3.792635 3.319000 3.633791 5.722022 2.421227 1.546722 3.849034 3.166261 3.049881 2.172417 4.557064 3.544836 1.800937 2.242191 5.862218 6.670017 0.976306 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7296,1.2284,.3085;-2.1083,1.2366,.1655;-.1949,2.465,.5332;-.3929,.336,1.3574;-.1396,.6979,-.9857;.8629,.9016,-1.0996;-.3402,-.2879,-1.1813;-2.9983,-.5762,.1435;1.0042,-2.4714,1.936;3.833,-1.4845,-.3947;-.6805,-1.7722,-1.265;-.1422,-2.2022,-.5875;2.3287,1.1811,-1.1232;2.8095,.4695,-.6314;-1.606,-1.8124,-.9342;2.4765,2,-.6427;1.0562,-1.9313,1.1448;.5495,-1.1208,1.3349;-3.15,-1.4714,-.1869;-3.8581,-1.3855,-.8286;3.4183,-.8533,.1963;2.6575,-1.3163,.5964; 0.9875149 0.6708990 0.5094873 -24.65473 -24.64546 -24.63760 -19.17132 -19.16804 -19.15568 -19.15559 -19.15291 -19.14810 -6.86486 -1.20850 -1.16437 -1.16059 -1.07358 -1.06353 -1.05336 -1.04860 -1.03681 -1.03046 -0.59821 -0.59579 -0.58509 -0.57155 -0.56854 -0.56700 -0.55962 -0.53403 -0.51122 -0.49908 -0.45835 -0.45432 -0.44081 -0.42572 -0.42230 -0.41378 -0.41134 -0.40558 -0.39100 -0.38405 -0.37523 -0.37141 -0.36652 -0.35276 -0.35087 -0.34643 -0.34237 -0.02344 0.00292 0.01553 0.03242 0.04756 0.06094 0.07034 0.08599 0.09434 0.10342 0.11388 0.11838 0.12945 0.13552 0.13799 0.15029 0.15204 0.15842 0.16262 0.17394 0.18237 0.18742 0.20201 0.20723 0.21104 0.21636 0.22477 0.23192 0.23948 0.24681 0.25311 0.25538 0.26880 0.27450 0.27744 0.28174 0.29132 0.29458 0.30858 0.31155 0.31917 0.32981 0.33467 0.34458 0.35634 0.36004 0.36746 0.38300 0.39112 0.40506 0.41981 0.43002 0.45223 0.47897 0.48432 0.49220 0.50144 0.51614 0.51973 0.53075 0.53776 0.54953 0.56388 0.56667 0.57279 0.59402 0.61141 0.62675 0.63880 0.65790 0.67186 0.76031 0.88610 0.91826 0.92735 0.93807 0.94939 0.95670 0.97827 0.99398 0.99639 1.01313 1.02473 1.03411 1.04600 1.05200 1.06263 1.07215 1.08740 1.11405 1.12644 1.16280 1.21556 1.21950 1.24289 1.24751 1.26779 1.28060 1.29716 1.30432 1.32031 1.32200 1.32569 1.35251 1.36397 1.37145 1.37348 1.37649 1.39648 1.40116 1.41552 1.43355 1.44408 1.45275 1.46383 1.48182 1.51463 1.52167 1.54296 1.56638 1.57140 1.58714 1.59348 1.62304 1.63121 1.65736 1.68472 1.69984 1.72868 1.74365 1.75375 1.82004 1.87624 1.95083 1.97015 1.98846 1.99980 2.00161 2.01366 2.05813 2.08847 2.09273 2.14951 2.23832 2.25860 2.27475 2.27903 2.31914 2.33727 2.38758 2.39755 2.45188 2.49265 2.55555 2.55914 2.58465 2.63500 2.66512 2.67099 2.71198 2.73259 2.77960 2.84392 2.88001 3.04950 3.07788 3.07927 3.09002 3.10810 3.11855 3.14281 3.14675 3.17086 3.19773 3.23285 3.26296 3.27095 3.29035 3.29149 3.30612 3.31792 3.44574 3.59303 3.64887 3.67087 3.69295 3.71344 3.77552 3.79468 3.80196 3.80380 3.82134 3.83359 3.83872 3.86278 3.87521 3.88903 3.89530 3.90213 3.90539 3.92188 3.97579 3.98986 4.09705 4.26899 4.27826 4.40015 4.64551 4.66286 4.95549 4.96433 4.97943 4.99492 5.00548 5.07312 5.32807 5.35651 5.36554 5.37381 5.41269 5.53320 5.60442 5.62965 5.64160 5.65852 5.66610 5.79353 6.31417 6.32919 6.35906 6.40478 6.42106 6.45418 6.46156 6.62810 6.65923 14.56991 49.85056 49.85551 49.86876 49.88848 49.91307 49.95478 66.83009 66.83903 66.85344 1-A. 1.7274 -4.3560 -0.0037 4.6860 -50.4253 -60.7449 -62.8148 -0.2928 3.8910 -4.6888 7.5697 -2.7499 -4.8198 -0.2928 3.8910 -4.6888 -28.2634 -17.4021 22.4343 32.2625 -18.2491 -29.7224 -5.2383 -11.9240 10.3926 -3.4933 -1170.0141 -807.8098 -336.4807 -15.5848 23.1560 -16.7879 -49.7143 22.4744 -31.5021 -317.4947 -285.1412 -176.6412 57.5951 14.1871 -19.8610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; 0.000000 1.398309 0.000000 1.368513 2.322903 0.000000 1.427510 2.300145 2.304155 0.000000 1.523945 2.350300 2.335930 2.386150 0.000000 2.127707 3.243631 2.513261 2.732784 1.015456 0.000000 2.149945 2.654213 3.243515 2.616596 1.021720 1.671353 0.000000 2.894686 1.844086 4.093463 3.257019 3.255290 4.242131 2.928908 0.000000 4.434446 5.010524 5.437197 3.221767 4.535147 4.647332 4.041487 4.825825 0.000000 5.433668 6.546862 5.972543 4.879941 4.641334 4.005613 4.369995 6.885987 3.863804 0.000000 3.394430 3.555618 4.649278 3.415072 2.564429 3.091639 1.547414 2.966299 3.583004 4.418729 0.000000 3.572710 3.895171 4.826814 3.192309 2.969579 3.346082 2.052365 3.362686 2.651869 3.913886 0.971496 0.000000 3.413839 4.689566 3.396532 3.672069 2.570119 1.558019 3.058390 5.745072 5.075255 3.296049 4.217116 4.266109 0.000000 3.779848 5.069564 3.956808 3.675234 3.007318 2.095733 3.246981 5.944200 4.442341 2.359567 4.118265 3.961583 0.985550 0.000000 3.469000 3.241858 4.799027 3.546763 2.945129 3.689915 2.028002 2.202653 3.895343 5.340268 0.981811 1.560331 4.982288 4.957376 0.000000 3.559105 4.901337 3.185548 3.808684 3.071073 2.123685 3.739984 6.186388 5.507341 3.884462 5.001508 5.010052 0.962908 1.569132 5.695513 0.000000 3.735835 4.430556 4.752429 2.678263 3.649670 3.718897 3.159081 4.388710 0.962545 3.282718 2.853009 1.973897 4.183111 3.597421 3.316864 4.681924 0.000000 2.898340 3.628912 3.888281 1.721460 3.121311 3.284163 2.832859 3.852694 1.556962 3.809036 2.919989 2.243914 3.920552 3.508256 3.252716 4.295130 0.979321 0.000000 3.659595 2.772012 4.935477 3.853015 3.753845 4.703189 3.178794 0.972495 4.765604 6.914442 2.723366 3.119880 6.166568 6.270086 1.784076 6.715059 4.392695 4.054739 0.000000 4.370297 3.312282 5.562745 4.726409 4.422227 5.401060 3.888528 1.550152 5.700374 7.763170 3.439589 3.951136 6.904713 7.077270 2.483979 7.459422 5.337664 5.014176 0.961422 0.000000 4.652954 5.834311 5.125041 4.046876 4.032026 3.383994 3.894889 6.342146 3.436557 0.961648 4.174371 3.659500 2.705304 1.732211 5.043661 3.192636 2.790005 3.123030 6.481882 7.363794 0.000000 4.282365 5.344497 4.958529 3.489135 3.809547 3.387167 3.527186 5.678476 2.469375 1.556612 3.599532 2.935341 3.144877 2.280592 4.391073 3.661965 1.829335 2.282389 5.766505 6.676469 0.977772 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7719,1.2338,.3177;-2.1509,1.0196,.23;-.4169,2.5468,.4687;-.2452,.4368,1.3785;-.16,.7381,-.987;.8181,.996,-1.0761;-.2768,-.265,-1.142;-2.9767,-.6038,-.0582;.9623,-2.4848,1.9998;3.8341,-1.5549,-.412;-.5083,-1.7942,-1.1937;-.0297,-2.1778,-.4403;2.3442,1.3095,-1.0745;2.8223,.5643,-.6418;-1.4631,-1.9031,-.9924;2.5579,2.1099,-.5836;1.0092,-1.9241,1.2188;.5382,-1.0948,1.4411;-3.0798,-1.5298,-.3369;-3.9191,-1.5838,-.8027;3.3562,-.9028,.1087;2.6172,-1.3744,.5417; 0.9635160 0.6822502 0.5091378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 6.79599716e-01 -1.71377914e+00 -1.45997134e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001984570 -0.001412820 -0.002107212 0.001377820 0.006835067 -0.005606351 0.002508302 -0.005429186 0.003333862 -0.007633444 0.001848544 0.003012009 -0.001864416 -0.001867169 -0.001963108 0.001343800 0.003489465 -0.000968790 0.002555717 -0.001230609 0.002060907 0.004591838 -0.001922601 0.003754918 -0.001913547 0.002381678 0.001538664 -0.003427739 -0.001488807 -0.000956378 0.000054627 -0.000918378 -0.001154787 -0.003116582 0.000555344 0.002182273 -0.000346616 -0.001104630 -0.000956724 0.000032451 -0.000888539 0.000855706 -0.000743154 0.001495347 -0.000413438 0.001916532 -0.001633919 0.002226131 -0.000600923 -0.003221596 -0.003506495 0.004129186 0.001756979 0.001314912 -0.003520883 -0.001090490 -0.000338719 0.001884684 0.002062366 -0.002783905 0.001989480 -0.001374382 0.000673728 -0.001201702 0.003158335 -0.000197201 0.007633444 0.002577505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551982910713 -783.551983329403 -0.000000418690 -783.551983328807 0.000000000596 -783.551983335080 -0.000000006273 -783.551983335261 -0.000000000181 -783.551983335249 0.000000000011 -783.551983335 6 7.811803895273e+02 -3.221184725298e+03 9.755570197235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT12813.400S Fri Sep 30 01:32:17 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.925315 -0.353043 -0.361674 -0.394924 -0.940771 0.576008 0.522583 0.304915 0.306680 0.272631 -0.680305 0.315297 -0.687153 0.435877 0.391080 0.277116 -0.654213 0.318809 -0.580530 0.272393 -0.649335 0.383242 -0.00000 -24.65505 -24.65180 -24.63963 -19.17462 -19.17104 -19.15216 -19.15065 -19.14651 -19.14245 -6.87137 -1.20812 -1.16651 -1.16198 -1.07606 -1.06105 -1.04605 -1.03939 -1.03225 -1.02542 -0.60001 -0.59759 -0.58525 -0.56906 -0.56603 -0.56322 -0.55267 -0.53248 -0.51054 -0.49965 -0.45595 -0.45182 -0.43606 -0.42477 -0.42244 -0.41394 -0.40673 -0.40244 -0.39317 -0.38378 -0.37675 -0.37318 -0.36544 -0.34922 -0.34518 -0.34426 -0.33744 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07340 0.08565 0.09459 0.10830 0.11324 0.12002 0.12942 0.13612 0.14057 0.15416 0.15570 0.15923 0.16453 0.17621 0.18559 0.18973 0.20467 0.20576 0.20991 0.22163 0.22820 0.23339 0.24076 0.24548 0.24967 0.25869 0.26821 0.27182 0.27306 0.28570 0.28724 0.29569 0.30382 0.30771 0.31847 0.32449 0.33718 0.34354 0.34814 0.35634 0.36456 0.38011 0.38639 0.40917 0.42400 0.43452 0.45398 0.47527 0.48766 0.49016 0.49876 0.51422 0.52060 0.52794 0.54291 0.55368 0.56063 0.56930 0.58130 0.59668 0.60623 0.61874 0.64249 0.65817 0.67532 0.76837 0.89205 0.91570 0.92299 0.94602 0.95804 0.97212 0.98449 1.00153 1.00719 1.01839 1.02698 1.03667 1.04974 1.05266 1.06491 1.07117 1.09452 1.10343 1.12112 1.16166 1.22796 1.23660 1.24147 1.26198 1.26756 1.28243 1.29796 1.30817 1.31546 1.32660 1.34234 1.35245 1.36376 1.36751 1.37198 1.38630 1.39027 1.40032 1.41091 1.43422 1.44889 1.44992 1.46705 1.47029 1.50176 1.50719 1.52828 1.55787 1.56689 1.58968 1.59058 1.61789 1.62288 1.66815 1.67917 1.71651 1.73536 1.73846 1.76662 1.80614 1.86149 1.94552 1.97354 1.99516 2.00106 2.00871 2.02650 2.05762 2.08917 2.15278 2.21773 2.25063 2.26242 2.26561 2.27635 2.30728 2.32134 2.37134 2.39830 2.44112 2.47092 2.48386 2.49579 2.56573 2.63053 2.66102 2.67017 2.70491 2.71410 2.77163 2.84248 2.85435 3.04737 3.08575 3.08906 3.09810 3.11426 3.12043 3.14313 3.15355 3.17972 3.19344 3.22391 3.26402 3.27596 3.28578 3.29317 3.29573 3.31899 3.42460 3.62157 3.67042 3.68035 3.69612 3.71216 3.77225 3.78088 3.79447 3.80184 3.81605 3.83419 3.83884 3.86262 3.87154 3.87440 3.89364 3.89610 3.90734 3.91707 3.97568 3.98260 4.08149 4.25083 4.26018 4.38862 4.64575 4.65999 4.95109 4.95673 4.97562 4.99139 5.01473 5.07435 5.32235 5.35563 5.36362 5.37730 5.42134 5.50092 5.61918 5.62695 5.63375 5.64967 5.66231 5.74970 6.30500 6.32791 6.35839 6.39655 6.42948 6.45641 6.46308 6.65474 6.66008 14.55265 49.85146 49.86022 49.86593 49.88698 49.91351 49.95229 66.82512 66.83949 66.85015 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 B F F F O H H H H H O H O H H H O H O H O H 0.965457 -0.370502 -0.351846 -0.409475 -0.900238 0.555972 0.520529 0.303943 0.306164 0.276584 -0.680094 0.324069 -0.675097 0.419875 0.383017 0.276264 -0.630045 0.289579 -0.609966 0.284600 -0.653220 0.374430 -0.00000 6.93941461e-01 -1.69467156e+00 1.52713499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7638 -4.3074 0.3882 4.6707 -47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584 8.7127 -2.7985 -5.9142 1.1059 4.2094 -5.0584 -29.0458 -19.7528 23.0549 30.9772 -23.9672 -26.2974 -4.7745 -13.0512 12.1523 -3.2355 -1062.4938 -832.3403 -330.5406 12.7634 24.3460 -4.7568 -49.4623 21.6174 -32.6888 -289.5308 -284.4405 -180.0711 57.0077 19.3483 -19.0091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5519833 6.884E-9 7.951E-6 0.3102105,1.9747441,-2.2849545,0.7711473,-5.5713078,-4.6024696 C01 [X(B1F3H12O6)] -1.8150163 0.2452758 -0.1494774 0.000001593 0.000020647 0.000024607 0.000002362 0.000000833 -0.000007230 0.000004101 -0.000010898 0.000000770 -0.000006299 -0.000004424 -0.000004122 0.000014323 -0.000008787 -0.000012648 -0.000007757 -0.000013455 0.000003318 -0.000018465 0.000004696 -0.000006753 0.000003877 -0.000005272 0.000007209 0.000000688 0.000008576 0.000001033 -0.000008129 0.000000919 -0.000000613 0.000010842 -0.000006305 0.000003156 -0.000005404 0.000002276 0.000002509 0.000000619 0.000015043 -0.000001510 -0.000000968 -0.000001039 -0.000002684 0.000000047 0.000005716 -0.000004132 0.000002353 -0.000004789 -0.000001076 -0.000012017 -0.000011272 0.000000464 0.000018710 0.000002608 0.000003932 -0.000006275 0.000006650 0.000003429 0.000001359 -0.000001132 -0.000007509 0.000000955 -0.000009300 0.000002424 0.000003486 0.000008707 -0.000004574 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 6Agua-BF3 CONF31 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; Optimization 6Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3983 1.3685 1.4275 1.5239 1.7215 1.0155 1.0217 1.558 1.5474 0.9725 0.9625 0.9616 0.9715 0.9818 0.9856 0.9629 1.7322 1.7841 0.9793 1.8293 0.9614 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 114.1823 108.9678 107.0025 110.9737 107.6018 107.848 133.7583 112.2832 113.7853 110.2546 106.8976 104.3746 106.033 108.8726 112.6489 107.2766 106.5988 121.2105 104.6099 102.0262 106.5574 126.9658 119.5335 106.7585 111.5548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 4 17 5 5 13 11 4 17 6 7 14 15 18 22 6 7 14 15 18 22 13 11 21 19 17 21 13 11 21 19 17 21 3 8 4 1 11 3 3 8 4 1 11 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4934 171.5208 159.0128 167.3763 167.1314 173.6375 185.5851 172.3329 181.3973 171.0813 183.364 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 97.5751 -135.8659 -18.2422 170.3865 -63.494 47.2651 173.3846 -72.5141 53.6054 -154.6749 73.2086 -62.1269 48.7255 63.1892 174.0415 87.6979 -29.7978 -37.9072 -155.4028 -13.3151 103.9057 94.7754 -148.0039 107.0408 -15.47 -132.4844 105.0048 78.2293 -151.7137 -162.5087 -32.4517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00066 0.00177 0.00187 0.00342 0.00461 0.00547 0.00675 0.00744 0.00770 0.00894 0.01122 0.01240 0.01251 0.01405 0.01552 0.01686 0.01787 0.01880 0.02052 0.02101 0.02363 0.02533 0.02669 0.03018 0.03186 0.03484 0.03634 0.04719 0.05318 0.06109 0.06847 0.07064 0.07146 0.07883 0.09015 0.09192 0.09806 0.11480 0.12166 0.13098 0.16422 0.22185 0.26368 0.30161 0.35485 0.37373 0.40630 0.41924 0.45006 0.47183 0.47572 0.48338 0.49146 0.49946 0.53735 0.53971 0.54152 0.54284 1.03807 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00054965 0.00000057 0.00000054 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.64242 2.58611 2.69760 2.87984 3.25309 1.91893 1.93077 2.94423 2.92419 1.83775 1.81895 1.81725 1.83586 1.85535 1.86242 1.81963 3.27340 3.37142 1.85065 3.45694 1.81682 1.84772 1.99286 1.90185 1.86755 1.93686 1.87801 1.88230 2.33452 1.95971 1.98593 1.92431 1.86572 1.82168 1.85062 1.90019 1.96609 1.87233 1.86050 2.11552 1.82579 1.78069 1.85978 2.21597 2.08625 1.86329 1.94700 3.12666 3.06294 2.99360 2.77530 2.92127 2.91699 3.03055 3.23907 3.00778 3.16598 2.98593 3.20031 1.70301 -2.37131 -0.31839 2.97381 -1.10818 0.82493 3.02613 -1.26561 0.93559 -2.69959 1.27773 -1.08432 0.85042 1.10286 3.03760 1.53062 -0.52007 -0.66161 -2.71229 -0.23239 1.81350 1.65414 -2.58315 1.86821 -0.27000 -2.31229 1.83268 1.36536 -2.64790 -2.83631 -0.56639 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00011 -0.00041 0.00004 0.00007 -0.00024 -0.00023 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00008 0.00004 -0.00013 0.00002 0.00002 0.00003 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00009 -0.00019 0.00009 0.00008 0.00004 0.00039 0.00037 0.00006 -0.00003 0.00048 0.00007 -0.00032 -0.00007 -0.00119 0.00059 0.00001 -0.00022 0.00024 0.00005 -0.00017 0.00007 0.00019 -0.00003 -0.00000 -0.00005 0.00022 -0.00027 0.00016 -0.00002 -0.00038 -0.00030 -0.00031 0.00044 0.00008 0.00045 0.00009 0.00043 0.00007 0.00089 0.00029 0.00006 0.00018 -0.00017 -0.00005 -0.00009 -0.00066 0.00018 -0.00039 -0.00049 -0.00172 -0.00034 -0.00157 0.00049 0.00016 0.00114 0.00082 -0.00098 -0.00033 -0.00067 -0.00002 0.00002 -0.00000 -0.00001 0.00011 -0.00041 0.00004 0.00007 -0.00024 -0.00023 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00008 0.00004 -0.00013 0.00002 0.00002 0.00003 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00009 -0.00019 0.00009 0.00008 0.00004 0.00039 0.00037 0.00006 -0.00003 0.00048 0.00007 -0.00032 -0.00007 -0.00119 0.00059 0.00001 -0.00022 0.00024 0.00005 -0.00017 0.00007 0.00019 -0.00003 -0.00000 -0.00005 0.00022 -0.00027 0.00016 -0.00002 -0.00038 -0.00030 -0.00031 0.00044 0.00008 0.00045 0.00009 0.00043 0.00007 0.00089 0.00029 0.00006 0.00018 -0.00017 -0.00005 -0.00009 -0.00066 0.00018 -0.00039 -0.00049 -0.00172 -0.00034 -0.00157 0.00049 0.00016 0.00114 0.00082 -0.00098 -0.00033 -0.00067 -0.00002 2.64244 2.58611 2.69759 2.87995 3.25268 1.91897 1.93085 2.94399 2.92396 1.83777 1.81896 1.81726 1.83587 1.85538 1.86242 1.81963 3.27343 3.37134 1.85069 3.45682 1.81685 1.84774 1.99289 1.90187 1.86749 1.93688 1.87800 1.88228 2.33454 1.95969 1.98583 1.92412 1.86581 1.82176 1.85066 1.90057 1.96647 1.87239 1.86047 2.11600 1.82586 1.78037 1.85971 2.21478 2.08684 1.86330 1.94678 3.12690 3.06299 2.99343 2.77537 2.92146 2.91697 3.03054 3.23902 3.00800 3.16571 2.98609 3.20029 1.70263 -2.37160 -0.31869 2.97425 -1.10810 0.82538 3.02622 -1.26518 0.93566 -2.69869 1.27802 -1.08426 0.85060 1.10269 3.03754 1.53052 -0.52073 -0.66142 -2.71268 -0.23288 1.81178 1.65380 -2.58473 1.86870 -0.26984 -2.31115 1.83350 1.36438 -2.64823 -2.83699 -0.56641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002805 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.695190e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9172001827 22 22 22 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) -0.0218674708 0.000000 1.398309 0.000000 1.368513 2.322903 0.000000 1.427510 2.300145 2.304155 0.000000 1.523945 2.350300 2.335930 2.386150 0.000000 2.127707 3.243631 2.513261 2.732784 1.015456 0.000000 2.149945 2.654213 3.243515 2.616596 1.021720 1.671353 0.000000 2.894686 1.844086 4.093463 3.257019 3.255290 4.242131 2.928908 0.000000 4.434446 5.010524 5.437197 3.221767 4.535147 4.647332 4.041487 4.825825 0.000000 5.433668 6.546862 5.972543 4.879941 4.641334 4.005613 4.369995 6.885987 3.863804 0.000000 3.394430 3.555618 4.649278 3.415072 2.564429 3.091639 1.547414 2.966299 3.583004 4.418729 0.000000 3.572710 3.895171 4.826814 3.192309 2.969579 3.346082 2.052365 3.362686 2.651869 3.913886 0.971496 0.000000 3.413839 4.689566 3.396532 3.672069 2.570119 1.558019 3.058390 5.745072 5.075255 3.296049 4.217116 4.266109 0.000000 3.779848 5.069564 3.956808 3.675234 3.007318 2.095733 3.246981 5.944200 4.442341 2.359567 4.118265 3.961583 0.985550 0.000000 3.469000 3.241858 4.799027 3.546763 2.945129 3.689915 2.028002 2.202653 3.895343 5.340268 0.981811 1.560331 4.982288 4.957376 0.000000 3.559105 4.901337 3.185548 3.808684 3.071073 2.123685 3.739984 6.186388 5.507341 3.884462 5.001508 5.010052 0.962908 1.569132 5.695513 0.000000 3.735835 4.430556 4.752429 2.678263 3.649670 3.718897 3.159081 4.388710 0.962545 3.282718 2.853009 1.973897 4.183111 3.597421 3.316864 4.681924 0.000000 2.898340 3.628912 3.888281 1.721460 3.121311 3.284163 2.832859 3.852694 1.556962 3.809036 2.919989 2.243914 3.920552 3.508256 3.252716 4.295130 0.979321 0.000000 3.659595 2.772012 4.935477 3.853015 3.753845 4.703189 3.178794 0.972495 4.765604 6.914442 2.723366 3.119880 6.166568 6.270086 1.784076 6.715059 4.392695 4.054739 0.000000 4.370297 3.312282 5.562745 4.726409 4.422227 5.401060 3.888528 1.550152 5.700374 7.763170 3.439589 3.951136 6.904713 7.077270 2.483979 7.459422 5.337664 5.014176 0.961422 0.000000 4.652954 5.834311 5.125041 4.046876 4.032026 3.383994 3.894889 6.342146 3.436557 0.961648 4.174371 3.659500 2.705304 1.732211 5.043661 3.192636 2.790005 3.123030 6.481882 7.363794 0.000000 4.282365 5.344497 4.958529 3.489135 3.809547 3.387167 3.527186 5.678476 2.469375 1.556612 3.599532 2.935341 3.144877 2.280592 4.391073 3.661965 1.829335 2.282389 5.766505 6.676469 0.977772 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7719,1.2338,.3177;-2.1509,1.0196,.23;-.4169,2.5468,.4687;-.2452,.4368,1.3785;-.16,.7381,-.987;.8181,.996,-1.0761;-.2768,-.265,-1.142;-2.9767,-.6038,-.0582;.9623,-2.4848,1.9998;3.8341,-1.5549,-.412;-.5083,-1.7942,-1.1937;-.0297,-2.1778,-.4403;2.3442,1.3095,-1.0745;2.8223,.5643,-.6418;-1.4631,-1.9031,-.9924;2.5579,2.1099,-.5836;1.0092,-1.9241,1.2188;.5382,-1.0948,1.4411;-3.0798,-1.5298,-.3369;-3.9191,-1.5838,-.8027;3.3562,-.9028,.1087;2.6172,-1.3744,.5417; 0.9635160 0.6822502 0.5091378 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= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983335241 -783.551983335 1 7.811803888912e+02 -3.221184727117e+03 9.755570221785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.06D+00 1.79D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.12D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.17D-07 3.90D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.96D-10 1.14D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.54D-13 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.350 1.477 68.629 0.169 -1.143 57.686 80.237 0.933 81.087 0.585 -0.677 71.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3445.300S Fri Sep 30 01:40:01 2022 -24.65505 -24.65180 -24.63963 -19.17462 -19.17104 -19.15216 -19.15065 -19.14651 -19.14245 -6.87137 -1.20812 -1.16651 -1.16198 -1.07606 -1.06105 -1.04605 -1.03939 -1.03225 -1.02542 -0.60001 -0.59759 -0.58525 -0.56906 -0.56603 -0.56322 -0.55267 -0.53248 -0.51054 -0.49965 -0.45595 -0.45182 -0.43606 -0.42477 -0.42244 -0.41394 -0.40673 -0.40244 -0.39317 -0.38378 -0.37675 -0.37318 -0.36544 -0.34922 -0.34518 -0.34426 -0.33744 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07340 0.08565 0.09459 0.10830 0.11324 0.12002 0.12942 0.13612 0.14057 0.15416 0.15570 0.15923 0.16453 0.17621 0.18559 0.18973 0.20467 0.20576 0.20991 0.22163 0.22820 0.23339 0.24076 0.24548 0.24967 0.25869 0.26821 0.27182 0.27306 0.28570 0.28724 0.29569 0.30382 0.30771 0.31847 0.32449 0.33718 0.34354 0.34814 0.35634 0.36456 0.38011 0.38639 0.40917 0.42400 0.43452 0.45398 0.47527 0.48766 0.49016 0.49876 0.51422 0.52060 0.52794 0.54291 0.55368 0.56063 0.56930 0.58130 0.59668 0.60623 0.61874 0.64249 0.65817 0.67532 0.76837 0.89205 0.91570 0.92300 0.94602 0.95804 0.97212 0.98449 1.00153 1.00719 1.01839 1.02698 1.03667 1.04974 1.05266 1.06491 1.07117 1.09452 1.10343 1.12112 1.16166 1.22796 1.23660 1.24147 1.26198 1.26756 1.28243 1.29796 1.30817 1.31546 1.32660 1.34234 1.35245 1.36376 1.36751 1.37198 1.38630 1.39027 1.40032 1.41091 1.43422 1.44889 1.44992 1.46705 1.47029 1.50176 1.50719 1.52828 1.55787 1.56689 1.58968 1.59058 1.61789 1.62288 1.66815 1.67917 1.71651 1.73536 1.73846 1.76662 1.80614 1.86149 1.94552 1.97354 1.99516 2.00106 2.00871 2.02650 2.05762 2.08917 2.15278 2.21773 2.25063 2.26242 2.26561 2.27635 2.30728 2.32134 2.37134 2.39830 2.44112 2.47092 2.48386 2.49579 2.56573 2.63053 2.66102 2.67017 2.70491 2.71410 2.77163 2.84248 2.85435 3.04737 3.08575 3.08906 3.09810 3.11426 3.12043 3.14313 3.15355 3.17972 3.19344 3.22391 3.26402 3.27596 3.28578 3.29317 3.29573 3.31899 3.42460 3.62157 3.67042 3.68035 3.69612 3.71216 3.77225 3.78088 3.79447 3.80184 3.81605 3.83419 3.83884 3.86262 3.87154 3.87440 3.89364 3.89610 3.90734 3.91707 3.97568 3.98260 4.08149 4.25083 4.26018 4.38862 4.64575 4.65999 4.95109 4.95673 4.97562 4.99139 5.01473 5.07435 5.32235 5.35563 5.36362 5.37730 5.42134 5.50092 5.61918 5.62695 5.63375 5.64967 5.66231 5.74970 6.30500 6.32791 6.35839 6.39655 6.42948 6.45641 6.46308 6.65474 6.66008 14.55265 49.85146 49.86022 49.86593 49.88698 49.91351 49.95229 66.82512 66.83949 66.85015 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 B F F F O H H H H H O H O H H H O H O H O H 0.965457 -0.370502 -0.351846 -0.409475 -0.900238 0.555972 0.520529 0.303943 0.306164 0.276584 -0.680094 0.324069 -0.675097 0.419875 0.383017 0.276264 -0.630045 0.289579 -0.609966 0.284600 -0.653220 0.374430 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.965457 -0.370502 -0.351846 -0.409475 0.176263 0.026992 0.021042 -0.034302 -0.021423 -0.002206 -0.00000 6.93941270e-01 -1.69467154e+00 1.52713699e-01 7.23496220e+01 1.47650956e+00 6.86289284e+01 1.68685301e-01 -1.14285484e+00 5.76860349e+01 -6.7849 -1.5473 -0.0010 -0.0007 0.0009 2.1502 28.1257 39.0605 42.5727 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 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9172001827 22 22 22 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) -0.0218674708 0.000000 1.398309 0.000000 1.368513 2.322903 0.000000 1.427510 2.300145 2.304155 0.000000 1.523945 2.350300 2.335930 2.386150 0.000000 2.127707 3.243631 2.513261 2.732784 1.015456 0.000000 2.149945 2.654213 3.243515 2.616596 1.021720 1.671353 0.000000 2.894686 1.844086 4.093463 3.257019 3.255290 4.242131 2.928908 0.000000 4.434446 5.010524 5.437197 3.221767 4.535147 4.647332 4.041487 4.825825 0.000000 5.433668 6.546862 5.972543 4.879941 4.641334 4.005613 4.369995 6.885987 3.863804 0.000000 3.394430 3.555618 4.649278 3.415072 2.564429 3.091639 1.547414 2.966299 3.583004 4.418729 0.000000 3.572710 3.895171 4.826814 3.192309 2.969579 3.346082 2.052365 3.362686 2.651869 3.913886 0.971496 0.000000 3.413839 4.689566 3.396532 3.672069 2.570119 1.558019 3.058390 5.745072 5.075255 3.296049 4.217116 4.266109 0.000000 3.779848 5.069564 3.956808 3.675234 3.007318 2.095733 3.246981 5.944200 4.442341 2.359567 4.118265 3.961583 0.985550 0.000000 3.469000 3.241858 4.799027 3.546763 2.945129 3.689915 2.028002 2.202653 3.895343 5.340268 0.981811 1.560331 4.982288 4.957376 0.000000 3.559105 4.901337 3.185548 3.808684 3.071073 2.123685 3.739984 6.186388 5.507341 3.884462 5.001508 5.010052 0.962908 1.569132 5.695513 0.000000 3.735835 4.430556 4.752429 2.678263 3.649670 3.718897 3.159081 4.388710 0.962545 3.282718 2.853009 1.973897 4.183111 3.597421 3.316864 4.681924 0.000000 2.898340 3.628912 3.888281 1.721460 3.121311 3.284163 2.832859 3.852694 1.556962 3.809036 2.919989 2.243914 3.920552 3.508256 3.252716 4.295130 0.979321 0.000000 3.659595 2.772012 4.935477 3.853015 3.753845 4.703189 3.178794 0.972495 4.765604 6.914442 2.723366 3.119880 6.166568 6.270086 1.784076 6.715059 4.392695 4.054739 0.000000 4.370297 3.312282 5.562745 4.726409 4.422227 5.401060 3.888528 1.550152 5.700374 7.763170 3.439589 3.951136 6.904713 7.077270 2.483979 7.459422 5.337664 5.014176 0.961422 0.000000 4.652954 5.834311 5.125041 4.046876 4.032026 3.383994 3.894889 6.342146 3.436557 0.961648 4.174371 3.659500 2.705304 1.732211 5.043661 3.192636 2.790005 3.123030 6.481882 7.363794 0.000000 4.282365 5.344497 4.958529 3.489135 3.809547 3.387167 3.527186 5.678476 2.469375 1.556612 3.599532 2.935341 3.144877 2.280592 4.391073 3.661965 1.829335 2.282389 5.766505 6.676469 0.977772 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7719,1.2338,.3177;-2.1509,1.0196,.23;-.4169,2.5468,.4687;-.2452,.4368,1.3785;-.16,.7381,-.987;.8181,.996,-1.0761;-.2768,-.265,-1.142;-2.9767,-.6038,-.0582;.9623,-2.4848,1.9998;3.8341,-1.5549,-.412;-.5083,-1.7942,-1.1937;-.0297,-2.1778,-.4403;2.3442,1.3095,-1.0745;2.8223,.5643,-.6418;-1.4631,-1.9031,-.9924;2.5579,2.1099,-.5836;1.0092,-1.9241,1.2188;.5382,-1.0948,1.4411;-3.0798,-1.5298,-.3369;-3.9191,-1.5838,-.8027;3.3562,-.9028,.1087;2.6172,-1.3744,.5417; 0.9635160 0.6822502 0.5091378 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= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983335244 -783.551983335 1 7.811803897080e+02 -3.221184725853e+03 9.755570200984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT48.600S Fri Sep 30 01:40:08 2022 -24.65505 -24.65180 -24.63963 -19.17462 -19.17104 -19.15216 -19.15065 -19.14651 -19.14245 -6.87137 -1.20812 -1.16651 -1.16198 -1.07606 -1.06105 -1.04605 -1.03939 -1.03225 -1.02542 -0.60001 -0.59759 -0.58525 -0.56906 -0.56603 -0.56322 -0.55267 -0.53248 -0.51054 -0.49965 -0.45595 -0.45182 -0.43606 -0.42477 -0.42244 -0.41394 -0.40673 -0.40244 -0.39317 -0.38378 -0.37675 -0.37318 -0.36544 -0.34922 -0.34518 -0.34426 -0.33744 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07340 0.08565 0.09459 0.10830 0.11324 0.12002 0.12942 0.13612 0.14057 0.15416 0.15570 0.15923 0.16453 0.17621 0.18559 0.18973 0.20467 0.20576 0.20991 0.22163 0.22820 0.23339 0.24076 0.24548 0.24967 0.25869 0.26821 0.27182 0.27306 0.28570 0.28724 0.29569 0.30382 0.30771 0.31847 0.32449 0.33718 0.34354 0.34814 0.35634 0.36456 0.38011 0.38639 0.40917 0.42400 0.43452 0.45398 0.47527 0.48766 0.49016 0.49876 0.51422 0.52060 0.52794 0.54291 0.55368 0.56063 0.56930 0.58130 0.59668 0.60623 0.61874 0.64249 0.65817 0.67532 0.76837 0.89205 0.91570 0.92300 0.94602 0.95804 0.97212 0.98449 1.00153 1.00719 1.01839 1.02698 1.03667 1.04974 1.05266 1.06491 1.07117 1.09452 1.10343 1.12112 1.16166 1.22796 1.23660 1.24147 1.26198 1.26756 1.28243 1.29796 1.30817 1.31546 1.32660 1.34234 1.35245 1.36376 1.36751 1.37198 1.38630 1.39027 1.40032 1.41091 1.43422 1.44889 1.44992 1.46705 1.47029 1.50176 1.50719 1.52828 1.55787 1.56689 1.58968 1.59058 1.61789 1.62288 1.66815 1.67917 1.71651 1.73536 1.73846 1.76662 1.80614 1.86149 1.94552 1.97354 1.99516 2.00106 2.00871 2.02650 2.05762 2.08917 2.15278 2.21773 2.25063 2.26242 2.26561 2.27635 2.30728 2.32134 2.37134 2.39830 2.44112 2.47092 2.48386 2.49579 2.56573 2.63053 2.66102 2.67017 2.70491 2.71410 2.77163 2.84248 2.85435 3.04737 3.08575 3.08906 3.09810 3.11426 3.12043 3.14313 3.15355 3.17972 3.19344 3.22391 3.26402 3.27596 3.28578 3.29317 3.29573 3.31899 3.42460 3.62157 3.67042 3.68035 3.69612 3.71216 3.77225 3.78088 3.79447 3.80184 3.81605 3.83419 3.83884 3.86262 3.87154 3.87440 3.89364 3.89610 3.90734 3.91707 3.97568 3.98260 4.08149 4.25083 4.26018 4.38862 4.64575 4.65999 4.95109 4.95673 4.97562 4.99139 5.01473 5.07435 5.32235 5.35563 5.36362 5.37730 5.42134 5.50092 5.61918 5.62695 5.63375 5.64967 5.66231 5.74970 6.30500 6.32791 6.35839 6.39655 6.42948 6.45641 6.46308 6.65474 6.66008 14.55265 49.85145 49.86022 49.86593 49.88698 49.91351 49.95229 66.82512 66.83949 66.85015 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 B F F F O H H H H H O H O H H H O H O H O H 0.965457 -0.370502 -0.351846 -0.409475 -0.900238 0.555972 0.520529 0.303943 0.306164 0.276584 -0.680094 0.324069 -0.675097 0.419875 0.383017 0.276264 -0.630045 0.289579 -0.609966 0.284600 -0.653220 0.374430 -0.00000 1.7638 -4.3074 0.3882 4.6707 -47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584 8.7127 -2.7985 -5.9142 1.1059 4.2094 -5.0584 -29.0458 -19.7528 23.0549 30.9772 -23.9672 -26.2974 -4.7745 -13.0512 12.1523 -3.2355 -1062.4938 -832.3403 -330.5406 12.7634 24.3460 -4.7568 -49.4623 21.6174 -32.6888 -289.5309 -284.4405 -180.0711 57.0077 19.3483 -19.0091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=1.894e-09 Dipole=-1.8150164,0.2452758,-0.1494773 Quadrupole=0.3102101,1.9747438,-2.2849538,0.7711474,-5.5713074,-4.6024696 PG=C01 [X(B1F3H12O6)] 0 1.3357736291 0.2502777367 0.3750010823 0 1.8746657829 1.3442163456 -0.309221864 0 2.2566880555 -0.4843194823 1.0714997145 0 0.2922284003 0.7087812776 1.2344042573 0 0.7111566309 -0.6656447815 -0.6706316309 0 0.4324324691 -1.5610051216 -0.2810235778 0 -0.0688162226 -0.2418204655 -1.1765244445 0 0.9450112336 2.4961792379 -1.4089381508 0 -2.8738620951 1.3026209861 1.2892482328 0 -3.3576110432 -2.475088845 0.6381929315 0 -1.2462588743 0.5374357525 -1.8096740496 0 -1.8862389486 0.7085369316 -1.0990726148 0 -0.0904315364 -2.8510627886 0.4188244044 0 -1.0100120718 -2.6915951912 0.7354488135 0 -0.8625845287 1.4100118954 -2.0449571183 0 0.4374819017 -3.096820384 1.1857025275 0 -2.3526733008 0.6448559013 0.8178662986 0 -1.4223823278 0.7736956176 1.0954074866 0 0.2344690213 2.815884553 -1.9908873601 0 0.663406366 3.2435529654 -2.7375098176 0 -2.6006690423 -2.1184791566 1.112150676 0 -2.6575624651 -1.1448531469 1.0424758879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9172001827 22 22 22 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) -0.0218674708 0.000000 1.398309 0.000000 1.368513 2.322903 0.000000 1.427510 2.300145 2.304155 0.000000 1.523945 2.350300 2.335930 2.386150 0.000000 2.127707 3.243631 2.513261 2.732784 1.015456 0.000000 2.149945 2.654213 3.243515 2.616596 1.021720 1.671353 0.000000 2.894686 1.844086 4.093463 3.257019 3.255290 4.242131 2.928908 0.000000 4.434446 5.010524 5.437197 3.221767 4.535147 4.647332 4.041487 4.825825 0.000000 5.433668 6.546862 5.972543 4.879941 4.641334 4.005613 4.369995 6.885987 3.863804 0.000000 3.394430 3.555618 4.649278 3.415072 2.564429 3.091639 1.547414 2.966299 3.583004 4.418729 0.000000 3.572710 3.895171 4.826814 3.192309 2.969579 3.346082 2.052365 3.362686 2.651869 3.913886 0.971496 0.000000 3.413839 4.689566 3.396532 3.672069 2.570119 1.558019 3.058390 5.745072 5.075255 3.296049 4.217116 4.266109 0.000000 3.779848 5.069564 3.956808 3.675234 3.007318 2.095733 3.246981 5.944200 4.442341 2.359567 4.118265 3.961583 0.985550 0.000000 3.469000 3.241858 4.799027 3.546763 2.945129 3.689915 2.028002 2.202653 3.895343 5.340268 0.981811 1.560331 4.982288 4.957376 0.000000 3.559105 4.901337 3.185548 3.808684 3.071073 2.123685 3.739984 6.186388 5.507341 3.884462 5.001508 5.010052 0.962908 1.569132 5.695513 0.000000 3.735835 4.430556 4.752429 2.678263 3.649670 3.718897 3.159081 4.388710 0.962545 3.282718 2.853009 1.973897 4.183111 3.597421 3.316864 4.681924 0.000000 2.898340 3.628912 3.888281 1.721460 3.121311 3.284163 2.832859 3.852694 1.556962 3.809036 2.919989 2.243914 3.920552 3.508256 3.252716 4.295130 0.979321 0.000000 3.659595 2.772012 4.935477 3.853015 3.753845 4.703189 3.178794 0.972495 4.765604 6.914442 2.723366 3.119880 6.166568 6.270086 1.784076 6.715059 4.392695 4.054739 0.000000 4.370297 3.312282 5.562745 4.726409 4.422227 5.401060 3.888528 1.550152 5.700374 7.763170 3.439589 3.951136 6.904713 7.077270 2.483979 7.459422 5.337664 5.014176 0.961422 0.000000 4.652954 5.834311 5.125041 4.046876 4.032026 3.383994 3.894889 6.342146 3.436557 0.961648 4.174371 3.659500 2.705304 1.732211 5.043661 3.192636 2.790005 3.123030 6.481882 7.363794 0.000000 4.282365 5.344497 4.958529 3.489135 3.809547 3.387167 3.527186 5.678476 2.469375 1.556612 3.599532 2.935341 3.144877 2.280592 4.391073 3.661965 1.829335 2.282389 5.766505 6.676469 0.977772 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7719,1.2338,.3177;-2.1509,1.0196,.23;-.4169,2.5468,.4687;-.2452,.4368,1.3785;-.16,.7381,-.987;.8181,.996,-1.0761;-.2768,-.265,-1.142;-2.9767,-.6038,-.0582;.9623,-2.4848,1.9998;3.8341,-1.5549,-.412;-.5083,-1.7942,-1.1937;-.0297,-2.1778,-.4403;2.3442,1.3095,-1.0745;2.8223,.5643,-.6418;-1.4631,-1.9031,-.9924;2.5579,2.1099,-.5836;1.0092,-1.9241,1.2188;.5382,-1.0948,1.4411;-3.0798,-1.5298,-.3369;-3.9191,-1.5838,-.8027;3.3562,-.9028,.1087;2.6172,-1.3744,.5417; 0.9635160 0.6822502 0.5091378 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= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983335244 -783.551983335 1 7.811803897080e+02 -3.221184725853e+03 9.755570200984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7942 159.07 0.0282 0.000 45 47 -0.13305 46 47 0.65967 46 48 -0.15308 -783.265550657 2 Singlet-A 7.8890 157.16 0.0416 0.000 43 47 0.43948 43 48 0.10165 43 50 0.10893 44 47 0.49341 44 48 0.12157 3 Singlet-A 7.9602 155.76 0.0562 0.000 45 47 0.61407 45 48 -0.22033 46 48 -0.20061 4 Singlet-A 8.0212 154.57 0.0270 0.000 43 47 0.48808 43 48 0.12003 44 47 -0.44447 44 48 -0.11552 44 49 0.12929 5 Singlet-A 8.2854 149.64 0.0617 0.000 42 47 0.66001 42 49 0.15304 6 Singlet-A 8.4291 147.09 0.0132 0.000 45 47 0.28677 45 48 0.23841 45 49 0.13777 46 47 0.21700 46 48 0.47545 46 49 0.21284 7 Singlet-A 8.6955 142.58 0.0231 0.000 40 47 -0.19972 41 47 -0.20771 43 48 -0.10014 44 47 -0.15567 44 48 0.29164 44 49 -0.24758 45 48 0.35149 46 48 -0.27228 8 Singlet-A 8.7332 141.97 0.0133 0.000 44 47 0.10991 44 48 -0.33725 44 49 0.20840 45 48 0.41038 45 49 0.15899 46 48 -0.28078 9 Singlet-A 8.8370 140.30 0.0042 0.000 40 47 0.10486 41 47 0.60669 44 48 0.20185 44 49 -0.16736 10 Singlet-A 8.8827 139.58 0.0131 0.000 40 47 0.35056 41 47 -0.21011 43 47 -0.14610 43 48 0.38907 43 49 -0.16559 43 50 0.19803 44 48 0.19277 44 50 0.15630 11 Singlet-A 8.9142 139.09 0.0105 0.000 40 47 0.53911 43 47 0.12298 43 48 -0.29047 43 49 0.18310 44 49 -0.11702 44 50 -0.15931 12 Singlet-A 8.9376 138.72 0.0058 0.000 41 47 0.12015 45 49 -0.24292 46 48 -0.15775 46 49 0.61526 13 Singlet-A 9.1071 136.14 0.0055 0.000 39 47 0.13315 43 48 -0.22432 43 49 0.16487 43 50 0.10569 44 48 0.30093 44 49 0.48438 44 50 0.19389 14 Singlet-A 9.1280 135.83 0.0019 0.000 39 47 0.64570 44 48 -0.10405 44 49 -0.11883 15 Singlet-A 9.1630 135.31 0.0056 0.000 39 47 -0.11652 43 49 0.10648 45 48 -0.25615 45 49 0.56718 46 48 -0.11740 46 49 0.19263 16 Singlet-A 9.1681 135.23 0.0155 0.000 38 47 0.14837 43 49 0.48658 43 50 0.30011 44 48 -0.21926 45 49 -0.15793 17 Singlet-A 9.3033 133.27 0.0105 0.000 35 47 -0.11176 36 47 -0.11797 38 47 0.53709 42 48 0.18718 42 49 -0.21116 42 50 0.10072 43 49 -0.12374 43 50 -0.13116 44 50 -0.10798 18 Singlet-A 9.3611 132.45 0.0013 0.000 43 48 0.37264 43 49 0.31021 43 50 -0.27146 44 48 0.14933 44 49 0.18652 44 50 -0.32126 19 Singlet-A 9.4110 131.74 0.0058 0.000 38 47 0.34740 42 48 -0.34588 42 49 0.32899 42 50 -0.14949 45 50 0.13092 46 50 -0.25293 20 Singlet-A 9.4669 130.97 0.0010 0.000 42 48 -0.20544 42 49 0.17938 43 50 0.10662 45 50 -0.16207 46 50 0.58880 PT2941.600S Fri Sep 30 01:46:34 2022 -24.65505 -24.65180 -24.63963 -19.17462 -19.17104 -19.15216 -19.15065 -19.14651 -19.14245 -6.87137 -1.20812 -1.16651 -1.16198 -1.07606 -1.06105 -1.04605 -1.03939 -1.03225 -1.02542 -0.60001 -0.59759 -0.58525 -0.56906 -0.56603 -0.56322 -0.55267 -0.53248 -0.51054 -0.49965 -0.45595 -0.45182 -0.43606 -0.42477 -0.42244 -0.41394 -0.40673 -0.40244 -0.39317 -0.38378 -0.37675 -0.37318 -0.36544 -0.34922 -0.34518 -0.34426 -0.33744 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07340 0.08565 0.09459 0.10830 0.11324 0.12002 0.12942 0.13612 0.14057 0.15416 0.15570 0.15923 0.16453 0.17621 0.18559 0.18973 0.20467 0.20576 0.20991 0.22163 0.22820 0.23339 0.24076 0.24548 0.24967 0.25869 0.26821 0.27182 0.27306 0.28570 0.28724 0.29569 0.30382 0.30771 0.31847 0.32449 0.33718 0.34354 0.34814 0.35634 0.36456 0.38011 0.38639 0.40917 0.42400 0.43452 0.45398 0.47527 0.48766 0.49016 0.49876 0.51422 0.52060 0.52794 0.54291 0.55368 0.56063 0.56930 0.58130 0.59668 0.60623 0.61874 0.64249 0.65817 0.67532 0.76837 0.89205 0.91570 0.92300 0.94602 0.95804 0.97212 0.98449 1.00153 1.00719 1.01839 1.02698 1.03667 1.04974 1.05266 1.06491 1.07117 1.09452 1.10343 1.12112 1.16166 1.22796 1.23660 1.24147 1.26198 1.26756 1.28243 1.29796 1.30817 1.31546 1.32660 1.34234 1.35245 1.36376 1.36751 1.37198 1.38630 1.39027 1.40032 1.41091 1.43422 1.44889 1.44992 1.46705 1.47029 1.50176 1.50719 1.52828 1.55787 1.56689 1.58968 1.59058 1.61789 1.62288 1.66815 1.67917 1.71651 1.73536 1.73846 1.76662 1.80614 1.86149 1.94552 1.97354 1.99516 2.00106 2.00871 2.02650 2.05762 2.08917 2.15278 2.21773 2.25063 2.26242 2.26561 2.27635 2.30728 2.32134 2.37134 2.39830 2.44112 2.47092 2.48386 2.49579 2.56573 2.63053 2.66102 2.67017 2.70491 2.71410 2.77163 2.84248 2.85435 3.04737 3.08575 3.08906 3.09810 3.11426 3.12043 3.14313 3.15355 3.17972 3.19344 3.22391 3.26402 3.27596 3.28578 3.29317 3.29573 3.31899 3.42460 3.62157 3.67042 3.68035 3.69612 3.71216 3.77225 3.78088 3.79447 3.80184 3.81605 3.83419 3.83884 3.86262 3.87154 3.87440 3.89364 3.89610 3.90734 3.91707 3.97568 3.98260 4.08149 4.25083 4.26018 4.38862 4.64575 4.65999 4.95109 4.95673 4.97562 4.99139 5.01473 5.07435 5.32235 5.35563 5.36362 5.37730 5.42134 5.50092 5.61918 5.62695 5.63375 5.64967 5.66231 5.74970 6.30500 6.32791 6.35839 6.39655 6.42948 6.45641 6.46308 6.65474 6.66008 14.55265 49.85145 49.86022 49.86593 49.88698 49.91351 49.95229 66.82512 66.83949 66.85015 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 B F F F O H H H H H O H O H H H O H O H O H 0.965457 -0.370502 -0.351846 -0.409475 -0.900238 0.555972 0.520529 0.303943 0.306164 0.276584 -0.680094 0.324069 -0.675097 0.419875 0.383017 0.276264 -0.630045 0.289579 -0.609966 0.284600 -0.653220 0.374430 0.00000 1.7638 -4.3074 0.3882 4.6707 -47.9935 -59.5047 -62.6204 1.1059 4.2094 -5.0584 8.7127 -2.7985 -5.9142 1.1059 4.2094 -5.0584 -29.0458 -19.7528 23.0549 30.9772 -23.9672 -26.2974 -4.7745 -13.0512 12.1523 -3.2355 -1062.4938 -832.3403 -330.5406 12.7634 24.3460 -4.7568 -49.4623 21.6174 -32.6888 -289.5309 -284.4405 -180.0711 57.0077 19.3483 -19.0091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=1.894e-09 PG=C01 [X(B1F3H12O6)] 0 1.3357736291 0.2502777367 0.3750010823 0 1.8746657829 1.3442163456 -0.309221864 0 2.2566880555 -0.4843194823 1.0714997145 0 0.2922284003 0.7087812776 1.2344042573 0 0.7111566309 -0.6656447815 -0.6706316309 0 0.4324324691 -1.5610051216 -0.2810235778 0 -0.0688162226 -0.2418204655 -1.1765244445 0 0.9450112336 2.4961792379 -1.4089381508 0 -2.8738620951 1.3026209861 1.2892482328 0 -3.3576110432 -2.475088845 0.6381929315 0 -1.2462588743 0.5374357525 -1.8096740496 0 -1.8862389486 0.7085369316 -1.0990726148 0 -0.0904315364 -2.8510627886 0.4188244044 0 -1.0100120718 -2.6915951912 0.7354488135 0 -0.8625845287 1.4100118954 -2.0449571183 0 0.4374819017 -3.096820384 1.1857025275 0 -2.3526733008 0.6448559013 0.8178662986 0 -1.4223823278 0.7736956176 1.0954074866 0 0.2344690213 2.815884553 -1.9908873601 0 0.663406366 3.2435529654 -2.7375098176 0 -2.6006690423 -2.1184791566 1.112150676 0 -2.6575624651 -1.1448531469 1.0424758879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3358,.2503,.375;1.8747,1.3442,-.3092;2.2567,-.4843,1.0715;.2922,.7088,1.2344;.7112,-.6656,-.6706;.4324,-1.561,-.281;-.0688,-.2418,-1.1765;.945,2.4962,-1.4089;-2.8739,1.3026,1.2892;-3.3576,-2.4751,.6382;-1.2463,.5374,-1.8097;-1.8862,.7085,-1.0991;-.0904,-2.8511,.4188;-1.01,-2.6916,.7354;-.8626,1.41,-2.045;.4375,-3.0968,1.1857;-2.3527,.6449,.8179;-1.4224,.7737,1.0954;.2345,2.8159,-1.9909;.6634,3.2436,-2.7375;-2.6007,-2.1185,1.1122;-2.6576,-1.1449,1.0425; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.9172001827 22 22 22 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) -0.0218674708 0.000000 1.398309 0.000000 1.368513 2.322903 0.000000 1.427510 2.300145 2.304155 0.000000 1.523945 2.350300 2.335930 2.386150 0.000000 2.127707 3.243631 2.513261 2.732784 1.015456 0.000000 2.149945 2.654213 3.243515 2.616596 1.021720 1.671353 0.000000 2.894686 1.844086 4.093463 3.257019 3.255290 4.242131 2.928908 0.000000 4.434446 5.010524 5.437197 3.221767 4.535147 4.647332 4.041487 4.825825 0.000000 5.433668 6.546862 5.972543 4.879941 4.641334 4.005613 4.369995 6.885987 3.863804 0.000000 3.394430 3.555618 4.649278 3.415072 2.564429 3.091639 1.547414 2.966299 3.583004 4.418729 0.000000 3.572710 3.895171 4.826814 3.192309 2.969579 3.346082 2.052365 3.362686 2.651869 3.913886 0.971496 0.000000 3.413839 4.689566 3.396532 3.672069 2.570119 1.558019 3.058390 5.745072 5.075255 3.296049 4.217116 4.266109 0.000000 3.779848 5.069564 3.956808 3.675234 3.007318 2.095733 3.246981 5.944200 4.442341 2.359567 4.118265 3.961583 0.985550 0.000000 3.469000 3.241858 4.799027 3.546763 2.945129 3.689915 2.028002 2.202653 3.895343 5.340268 0.981811 1.560331 4.982288 4.957376 0.000000 3.559105 4.901337 3.185548 3.808684 3.071073 2.123685 3.739984 6.186388 5.507341 3.884462 5.001508 5.010052 0.962908 1.569132 5.695513 0.000000 3.735835 4.430556 4.752429 2.678263 3.649670 3.718897 3.159081 4.388710 0.962545 3.282718 2.853009 1.973897 4.183111 3.597421 3.316864 4.681924 0.000000 2.898340 3.628912 3.888281 1.721460 3.121311 3.284163 2.832859 3.852694 1.556962 3.809036 2.919989 2.243914 3.920552 3.508256 3.252716 4.295130 0.979321 0.000000 3.659595 2.772012 4.935477 3.853015 3.753845 4.703189 3.178794 0.972495 4.765604 6.914442 2.723366 3.119880 6.166568 6.270086 1.784076 6.715059 4.392695 4.054739 0.000000 4.370297 3.312282 5.562745 4.726409 4.422227 5.401060 3.888528 1.550152 5.700374 7.763170 3.439589 3.951136 6.904713 7.077270 2.483979 7.459422 5.337664 5.014176 0.961422 0.000000 4.652954 5.834311 5.125041 4.046876 4.032026 3.383994 3.894889 6.342146 3.436557 0.961648 4.174371 3.659500 2.705304 1.732211 5.043661 3.192636 2.790005 3.123030 6.481882 7.363794 0.000000 4.282365 5.344497 4.958529 3.489135 3.809547 3.387167 3.527186 5.678476 2.469375 1.556612 3.599532 2.935341 3.144877 2.280592 4.391073 3.661965 1.829335 2.282389 5.766505 6.676469 0.977772 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7719,1.2338,.3177;-2.1509,1.0196,.23;-.4169,2.5468,.4687;-.2452,.4368,1.3785;-.16,.7381,-.987;.8181,.996,-1.0761;-.2768,-.265,-1.142;-2.9767,-.6038,-.0582;.9623,-2.4848,1.9998;3.8341,-1.5549,-.412;-.5083,-1.7942,-1.1937;-.0297,-2.1778,-.4403;2.3442,1.3095,-1.0745;2.8223,.5643,-.6418;-1.4631,-1.9031,-.9924;2.5579,2.1099,-.5836;1.0092,-1.9241,1.2188;.5382,-1.0948,1.4411;-3.0798,-1.5298,-.3369;-3.9191,-1.5838,-.8027;3.3562,-.9028,.1087;2.6172,-1.3744,.5417; 0.9635160 0.6822502 0.5091378 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= 498 RedAO= T EigKep= 4.68D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556857764495 -783.594102300659 -0.037244536164 -783.594294884005 -0.000192583347 -783.594552543011 -0.000257659005 -783.594569050995 -0.000016507985 -783.594570176107 -0.000001125112 -783.594570257449 -0.000000081342 -783.594570269741 -0.000000012293 -783.594570269822 -0.000000000081 -783.594570269898 -0.000000000075 -783.594570270 10 7.810574717678e+02 -3.221374197571e+03 9.758268228215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1400.400S Fri Sep 30 01:49:35 2022 -24.65202 -24.64922 -24.63744 -19.17110 -19.16838 -19.15123 -19.14986 -19.14489 -19.14132 -6.85993 -1.20338 -1.16247 -1.15796 -1.07229 -1.05759 -1.04381 -1.03651 -1.02999 -1.02267 -0.59569 -0.59372 -0.58136 -0.56668 -0.56307 -0.56091 -0.54996 -0.52836 -0.50662 -0.49622 -0.45440 -0.45061 -0.43449 -0.42334 -0.42017 -0.41242 -0.40578 -0.40138 -0.39196 -0.38260 -0.37538 -0.37189 -0.36360 -0.34881 -0.34492 -0.34333 -0.33673 -0.02071 0.00655 0.01473 0.03141 0.04852 0.05865 0.07284 0.08422 0.09292 0.10775 0.11265 0.11801 0.12904 0.13420 0.13871 0.15332 0.15395 0.15764 0.16171 0.17450 0.18160 0.18499 0.19921 0.20242 0.20491 0.21587 0.22331 0.22876 0.23543 0.24010 0.24347 0.25337 0.25809 0.26259 0.26518 0.27374 0.27879 0.28669 0.29228 0.29979 0.31149 0.31817 0.31860 0.33071 0.33689 0.34476 0.35404 0.37284 0.38179 0.39269 0.40261 0.41676 0.42101 0.43216 0.44569 0.45985 0.46622 0.47509 0.48286 0.49377 0.49535 0.50848 0.51061 0.52441 0.53100 0.54027 0.54444 0.56452 0.57398 0.58471 0.59129 0.60878 0.61707 0.64051 0.64945 0.65302 0.65809 0.67304 0.68612 0.70014 0.70128 0.70653 0.72964 0.73974 0.77057 0.77989 0.78850 0.81171 0.81235 0.83362 0.83679 0.84278 0.84782 0.85446 0.87581 0.87997 0.88486 0.90548 0.91961 0.93043 0.94145 0.95500 0.96358 0.96964 0.97178 0.98202 1.00500 1.01007 1.02283 1.02340 1.03064 1.03638 1.04657 1.06076 1.07578 1.08758 1.09433 1.10119 1.11519 1.12599 1.14318 1.14568 1.15266 1.16068 1.17325 1.17868 1.18133 1.19929 1.22115 1.22852 1.23602 1.25138 1.25943 1.27568 1.27924 1.28787 1.29973 1.30168 1.32667 1.32834 1.33197 1.33834 1.34897 1.36703 1.37806 1.38967 1.39083 1.41040 1.41577 1.42389 1.42775 1.43094 1.44846 1.45620 1.49756 1.50535 1.52144 1.52913 1.54104 1.54600 1.55465 1.56481 1.57820 1.58686 1.60382 1.60754 1.63224 1.64413 1.66496 1.68877 1.69573 1.71529 1.72606 1.74526 1.74995 1.77501 1.78254 1.79434 1.80691 1.83771 1.86381 1.91459 1.92423 1.97760 1.99184 2.04303 2.04990 2.09635 2.10747 2.12233 2.16169 2.17141 2.19154 2.22803 2.27216 2.29360 2.35450 2.39478 2.40187 2.56223 2.57596 2.62418 2.65089 2.68197 2.69113 2.71446 2.73782 2.74861 2.75887 2.79247 2.80257 2.81542 2.82869 2.83959 2.90433 2.94221 3.00564 3.03124 3.11523 3.12885 3.13606 3.14596 3.16717 3.18042 3.19250 3.22934 3.28112 3.30209 3.31690 3.32956 3.34026 3.36088 3.36256 3.37467 3.39599 3.40986 3.42504 3.42848 3.43816 3.45286 3.45499 3.46652 3.48524 3.50049 3.50949 3.52841 3.54771 3.61608 3.65138 3.67860 3.73522 3.74235 3.75572 3.78479 3.79769 3.83513 3.97969 3.99379 4.00673 4.02454 4.05770 4.07615 4.07928 4.12440 4.16352 4.18204 4.19793 4.23534 4.27512 4.28581 4.31953 4.32497 4.34054 4.37348 4.41453 4.60386 4.61326 4.61769 4.62499 4.65118 4.65909 4.66974 4.68437 4.69776 4.71631 4.72004 4.74369 4.75801 4.76673 4.78647 4.80216 4.81325 4.82096 4.82875 4.86881 4.89210 4.92195 4.95727 4.96690 4.98249 4.99416 5.01211 5.03833 5.06295 5.07086 5.08902 5.10370 5.11469 5.11997 5.13241 5.14800 5.15660 5.17383 5.20195 5.20598 5.23179 5.24503 5.25960 5.26304 5.28556 5.29700 5.31171 5.31884 5.34530 5.35015 5.37402 5.39349 5.41370 5.43756 5.44702 5.46216 5.47327 5.49583 5.51079 5.52446 5.52859 5.56543 5.56842 5.59142 5.60065 5.61551 5.62796 5.65203 5.67646 5.69270 5.72074 5.73553 5.75807 5.76392 5.78000 5.81425 5.84408 5.87478 5.90074 6.09823 6.40873 6.43346 6.47808 6.50764 6.53544 6.59367 6.64871 6.65070 6.65503 6.65926 6.69490 6.72428 6.74042 6.76870 6.77913 6.80818 6.86467 6.90133 6.91012 6.94711 6.95625 6.96306 6.97534 6.97766 6.99609 7.00506 7.01956 7.03527 7.04224 7.07143 7.11086 7.17190 7.19981 7.23502 7.34426 7.36472 7.43753 7.47060 7.48721 7.64966 8.00765 8.04098 14.33307 14.34171 14.35524 14.38294 14.38612 14.39259 14.40450 14.40783 14.41108 14.41822 14.42620 14.44038 14.44817 14.44980 14.45551 14.47907 14.49671 14.57370 14.64232 14.65038 14.65472 14.66888 14.69339 14.79734 14.94045 15.02756 15.03109 15.04659 15.05100 15.06664 16.02212 19.33291 19.34711 19.36617 19.38061 19.38391 19.38629 19.40638 19.42875 19.44917 19.47118 19.54444 19.57809 19.59552 19.62922 19.65530 49.96959 49.98545 50.00084 50.00522 50.03629 50.08821 66.99972 67.07483 67.08929 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 B F F F O H H H H H O H O H H H O H O H O H 1.188121 -0.410506 -0.381859 -0.487250 -1.056320 0.588548 0.602885 0.358438 0.264826 0.236770 -0.706776 0.299861 -0.689998 0.457176 0.392899 0.239053 -0.632812 0.358773 -0.613208 0.239754 -0.649321 0.400944 -0.00000 1.8161 -4.2097 0.2842 4.5935 -47.8859 -58.9768 -61.9386 1.2404 3.9243 -4.8872 8.3812 -2.7097 -5.6715 1.2404 3.9243 -4.8872 -26.3837 -19.6061 21.7785 29.4480 -23.3055 -25.4714 -4.3508 -12.5490 11.6429 -3.3197 -1063.5770 -828.6259 -327.4764 13.7637 23.5353 -3.3419 -48.4941 19.9673 -31.2362 -288.7446 -282.5524 -178.4931 55.6552 18.2887 -18.0542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5945703 RMSD=3.282e-09 Dipole=-1.7893588,0.1933131,-0.164122 Quadrupole=0.1673035,2.0603007,-2.2276042,0.6993022,-5.3090443,-4.4278717 PG=C01 [X(B1F3H12O6)] 0 1.3357736291 0.2502777367 0.3750010823 0 1.8746657829 1.3442163456 -0.309221864 0 2.2566880555 -0.4843194823 1.0714997145 0 0.2922284003 0.7087812776 1.2344042573 0 0.7111566309 -0.6656447815 -0.6706316309 0 0.4324324691 -1.5610051216 -0.2810235778 0 -0.0688162226 -0.2418204655 -1.1765244445 0 0.9450112336 2.4961792379 -1.4089381508 0 -2.8738620951 1.3026209861 1.2892482328 0 -3.3576110432 -2.475088845 0.6381929315 0 -1.2462588743 0.5374357525 -1.8096740496 0 -1.8862389486 0.7085369316 -1.0990726148 0 -0.0904315364 -2.8510627886 0.4188244044 0 -1.0100120718 -2.6915951912 0.7354488135 0 -0.8625845287 1.4100118954 -2.0449571183 0 0.4374819017 -3.096820384 1.1857025275 0 -2.3526733008 0.6448559013 0.8178662986 0 -1.4223823278 0.7736956176 1.0954074866 0 0.2344690213 2.815884553 -1.9908873601 0 0.663406366 3.2435529654 -2.7375098176 0 -2.6006690423 -2.1184791566 1.112150676 0 -2.6575624651 -1.1448531469 1.0424758879