Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF1 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:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3692;1.3392,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6915,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2145;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212245/Gau-1418.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212245/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF1/o #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 CONF1 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 R23 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 19 21 2 3 4 5 20 6 7 13 11 19 17 21 12 15 17 14 16 17 18 21 20 22 22 1.3568 1.3998 1.4026 1.535 1.7841 1.0131 1.022 1.5825 1.5481 0.959 0.9591 0.9645 0.9729 0.9701 1.9232 0.9784 0.9609 1.8181 0.9955 1.6434 0.9722 1.9518 0.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 14 8 8 20 4 10 10 18 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 22 3 4 5 4 5 5 20 6 7 7 12 15 15 17 14 16 16 17 12 14 18 14 18 18 20 22 22 19 18 22 22 21 111.4266 112.4052 108.4087 109.9536 108.1642 106.2492 124.6833 112.829 116.7852 105.51 103.3737 106.3704 105.3552 154.9168 102.2848 108.3531 106.2267 162.7066 123.5474 122.1657 107.2827 93.3236 96.7448 110.7389 106.818 128.2014 100.5688 162.1265 103.6721 103.8146 107.7578 157.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 5 5 17 5 5 17 6 7 18 6 7 18 13 11 21 13 11 21 3 10 1 3 10 1 -1 -1 -1 -2 -2 -2 173.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3188 171.9495 166.8375 188.574 175.7142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 13 13 13 9 9 12 12 14 14 8 22 8 20 10 18 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 21 21 4 4 4 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 17 17 17 21 21 21 21 21 21 20 20 22 22 22 22 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 17 17 9 14 18 17 17 9 12 18 10 22 10 22 10 22 4 4 21 21 19 19 -173.6596 -48.9058 67.9191 83.8637 -153.6219 -37.0936 85.4207 -155.1101 -32.5958 -27.2499 -97.0487 12.3658 25.1715 134.586 92.2806 -17.638 -31.5427 -141.4613 30.351 -81.1005 168.7349 -58.55 52.7989 1.1275 114.6429 164.3366 30.6708 -67.8277 140.8661 -110.936 -91.4084 16.7895 2.7117 110.9096 -163.283 61.188 -164.0201 -42.5961 49.6243 -59.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 697.9407139001 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= 1.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00425 0.00602 0.00670 0.00729 0.01007 0.01094 0.01283 0.01664 0.01888 0.02192 0.02491 0.03270 0.03893 0.04130 0.04568 0.05065 0.05272 0.05404 0.05545 0.05838 0.06338 0.07131 0.07606 0.07687 0.08056 0.08728 0.08857 0.09798 0.09966 0.10262 0.10773 0.11176 0.12114 0.12463 0.13470 0.14659 0.16286 0.17901 0.18238 0.20264 0.21223 0.24200 0.25976 0.38297 0.40484 0.41785 0.43515 0.45682 0.49594 0.51122 0.52240 0.52844 0.53299 0.53639 0.54451 0.55220 0.55490 0.55727 0.57889 -1.37304972e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.57118 2.67194 2.66687 2.90519 3.36489 1.89982 1.92097 3.06692 2.98199 1.81826 1.81819 1.83583 1.84167 1.83968 3.63820 1.85306 1.81878 3.43138 1.88584 3.14088 1.84495 3.68099 1.83794 1.95198 1.98047 1.89895 1.91326 1.87519 1.83751 2.23021 1.97190 1.99025 1.84202 1.84144 1.88996 1.84739 2.68099 1.83157 2.01551 1.86664 2.82016 2.19963 2.13867 1.87826 1.64754 1.63575 1.89056 1.87029 2.23919 1.78568 2.73408 1.83854 1.80832 1.94345 2.70411 3.09854 3.02439 2.92741 2.88051 3.27442 3.06921 -2.93169 -0.73553 1.27673 1.47890 -2.70093 -0.63744 1.46591 -2.67582 -0.57247 -0.54031 -1.78287 0.16318 0.33152 2.27757 1.59043 -0.42152 -0.51525 -2.52720 0.56533 -1.43588 2.90790 -0.99643 0.90109 0.11028 2.25962 2.85767 0.44058 -1.22439 2.51016 -1.86688 -1.51981 0.38633 0.11888 2.02503 -2.88227 1.00996 -2.92729 -0.76558 0.80866 -1.15940 0.00002 -0.00005 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00011 0.00001 0.00014 0.00000 -0.00000 0.00000 0.00008 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00006 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00005 -0.00000 -0.00003 0.00004 -0.00001 -0.00005 0.00022 -0.00006 -0.00011 0.00002 -0.00008 0.00014 -0.00003 -0.00013 -0.00016 -0.00019 0.00002 -0.00004 -0.00006 -0.00014 -0.00005 0.00015 0.00011 0.00007 -0.00000 0.00002 -0.00002 -0.00019 -0.00020 0.00003 0.00003 -0.00012 -0.00003 -0.00000 0.00006 0.00009 -0.00005 -0.00001 0.00009 0.00019 0.00017 0.00015 0.00005 0.00012 0.00002 0.00010 0.00000 -0.00008 0.00003 0.00000 -0.00008 -0.00011 -0.00044 -0.00028 -0.00031 -0.00015 0.00030 0.00019 -0.00012 -0.00021 -0.00012 0.00128 0.00098 -0.00121 -0.00116 -0.00134 -0.00000 -0.00004 -0.00002 -0.00006 0.00016 0.00013 0.00018 0.00016 -0.00030 -0.00030 0.00015 0.00035 0.00006 -0.00018 0.00009 0.00014 0.00004 0.00003 0.00005 -0.00015 -0.00026 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00033 -0.00001 0.00000 0.00034 0.00007 -0.00052 0.00002 -0.00013 0.00001 0.00004 -0.00004 -0.00013 0.00002 0.00008 0.00003 -0.00024 -0.00019 0.00001 0.00002 -0.00009 0.00006 -0.00000 0.00014 -0.00014 -0.00010 -0.00001 0.00013 -0.00005 -0.00002 0.00005 -0.00004 -0.00004 0.00011 -0.00001 -0.00002 -0.00021 0.00027 0.00004 -0.00003 -0.00003 0.00014 -0.00026 -0.00000 -0.00024 0.00015 -0.00009 -0.00003 -0.00042 -0.00037 -0.00026 -0.00008 -0.00019 -0.00010 -0.00021 -0.00017 -0.00028 0.00029 0.00038 0.00036 0.00018 0.00016 -0.00001 0.00019 0.00005 0.00025 -0.00029 -0.00032 0.00054 0.00043 0.00053 -0.00002 -0.00022 -0.00041 -0.00028 -0.00024 -0.00000 -0.00007 -0.00007 -0.00014 -0.00014 -0.00021 -0.00008 0.00009 0.00029 0.00003 -0.00009 -0.00011 0.00008 -0.00029 0.00010 0.00028 0.00004 0.00003 0.00005 -0.00008 -0.00026 0.00001 0.00001 0.00000 0.00000 0.00003 0.00036 -0.00002 0.00001 0.00040 0.00009 -0.00053 0.00002 -0.00013 0.00001 0.00009 -0.00004 -0.00016 0.00006 0.00007 -0.00003 -0.00002 -0.00025 -0.00010 0.00005 -0.00017 0.00021 -0.00004 0.00000 -0.00031 -0.00029 0.00001 0.00009 -0.00011 -0.00016 -0.00000 0.00012 0.00007 0.00018 -0.00001 0.00000 -0.00022 0.00007 -0.00016 0.00000 0.00001 0.00001 -0.00029 -0.00000 -0.00019 0.00024 -0.00014 -0.00004 -0.00032 -0.00018 -0.00009 0.00008 -0.00013 0.00002 -0.00019 -0.00007 -0.00028 0.00021 0.00041 0.00037 0.00010 0.00005 -0.00045 -0.00009 -0.00025 0.00010 0.00001 -0.00013 0.00043 0.00022 0.00042 0.00126 0.00075 -0.00162 -0.00144 -0.00158 -0.00000 -0.00011 -0.00009 -0.00020 0.00003 -0.00008 0.00009 0.00025 -0.00001 -0.00027 0.00006 0.00024 2.57126 2.67164 2.66697 2.90547 3.36493 1.89985 1.92102 3.06684 2.98173 1.81827 1.81820 1.83583 1.84167 1.83970 3.63856 1.85305 1.81879 3.43178 1.88592 3.14034 1.84497 3.68086 1.83795 1.95207 1.98043 1.89879 1.91332 1.87526 1.83748 2.23019 1.97165 1.99015 1.84207 1.84127 1.89017 1.84735 2.68099 1.83126 2.01521 1.86665 2.82025 2.19952 2.13851 1.87826 1.64766 1.63582 1.89074 1.87028 2.23919 1.78545 2.73415 1.83838 1.80832 1.94346 2.70412 3.09825 3.02439 2.92722 2.88075 3.27428 3.06917 -2.93202 -0.73571 1.27664 1.47897 -2.70106 -0.63742 1.46572 -2.67589 -0.57275 -0.54010 -1.78246 0.16355 0.33161 2.27762 1.58999 -0.42161 -0.51550 -2.52710 0.56535 -1.43601 2.90833 -0.99621 0.90151 0.11153 2.26037 2.85605 0.43914 -1.22597 2.51015 -1.86699 -1.51991 0.38613 0.11891 2.02495 -2.88218 1.01021 -2.92730 -0.76586 0.80872 -1.15916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001235 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.865482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 19 21 2 3 4 5 20 6 7 13 11 19 17 21 12 15 17 14 16 17 18 21 20 22 22 1.3606 1.4139 1.4112 1.5374 1.7806 1.0053 1.0165 1.6229 1.578 0.9622 0.9621 0.9715 0.9746 0.9735 1.9253 0.9806 0.9625 1.8158 0.9979 1.6621 0.9763 1.9479 0.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 14 8 8 20 4 10 10 18 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 22 3 4 5 4 5 5 20 6 7 7 12 15 15 17 14 16 16 17 12 14 18 14 18 18 20 22 22 19 18 22 22 21 111.84 113.4725 108.8021 109.6218 107.4406 105.2816 127.7817 112.9816 114.0329 105.54 105.5065 108.2868 105.8474 153.6092 104.941 115.48 106.9507 161.5832 126.0294 122.5368 107.6163 94.3972 93.7217 108.3213 107.1597 128.2961 102.3118 156.6513 105.3406 103.6089 111.3515 154.9341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 5 5 17 5 5 6 7 18 6 7 13 11 21 13 11 3 10 1 3 10 -1 -1 -1 -2 -2 177.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2848 167.728 165.0408 187.6102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 13 13 13 9 9 12 12 14 14 8 22 8 20 10 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 21 4 4 4 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 17 17 17 21 21 21 21 21 21 20 20 22 22 22 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 17 17 9 14 18 17 17 9 12 18 10 22 10 22 10 22 4 4 21 21 19 -167.9736 -42.1429 73.1513 84.7346 -154.7519 -36.5228 83.9906 -153.3134 -32.7999 -30.9574 -102.1509 9.3496 18.9946 130.4951 91.1251 -24.1515 -29.5215 -144.798 32.3911 -82.2699 166.6105 -57.091 51.6289 6.3184 129.4665 163.7324 25.2436 -70.1526 143.8214 -106.9645 -87.079 22.1352 6.8115 116.0257 -165.1417 57.8664 -167.7215 -43.8647 46.3328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237730662 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:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3691;1.3391,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6916,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2144;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; 0.000000 1.356847 0.000000 1.399758 2.277715 0.000000 1.402650 2.293310 2.294948 0.000000 1.534990 2.347906 2.378054 2.351285 0.000000 2.142235 2.797407 2.500007 3.217327 1.013070 0.000000 2.194203 3.235764 2.884728 2.505652 1.021981 1.620021 0.000000 4.375716 5.541438 4.536249 3.285396 4.686617 5.386591 4.073085 0.000000 5.269768 6.424769 4.667852 5.742757 4.573876 4.103883 4.108022 5.606601 0.000000 3.155371 4.289539 2.064574 3.388769 3.685724 3.709067 3.644800 3.871444 3.634741 0.000000 3.540978 4.714931 3.953148 3.457220 2.559030 2.906710 1.548097 3.599390 3.545912 3.936347 0.000000 3.848090 5.064606 3.939947 3.979786 2.877398 2.914699 2.009962 4.001860 2.580103 3.613058 0.972924 0.000000 3.456261 4.032519 3.234004 4.604493 2.576824 1.582477 2.919224 6.400670 3.441560 3.967657 3.727596 3.318316 0.000000 3.708140 4.543397 3.302390 4.670209 2.863649 2.029846 2.906864 5.959755 2.466138 3.495383 3.339158 2.722048 0.978364 0.000000 3.598828 4.853946 3.950206 3.177950 2.999941 3.506606 2.045515 2.649567 3.865540 3.677927 0.970054 1.545129 4.407228 3.961475 0.000000 3.523434 3.940226 3.036405 4.788140 3.034007 2.094070 3.552673 6.763990 3.864947 3.867133 4.477181 4.059891 0.960892 1.551100 5.045954 0.000000 4.317797 5.481511 3.787483 4.818601 3.634514 3.212549 3.202492 5.005323 0.959050 2.985798 2.834515 1.923175 2.767569 1.818109 3.183425 3.233605 0.000000 4.027490 5.256496 3.307260 4.399618 3.696593 3.433684 3.311577 4.410457 1.574195 2.092975 3.031204 2.267013 3.222815 2.361860 3.096068 3.492951 0.995506 0.000000 3.620785 4.872424 3.718906 2.725726 3.846997 4.481854 3.237077 0.958994 4.783850 3.087177 2.845156 3.178482 5.447924 5.005270 1.952581 5.813286 4.119295 3.540117 0.000000 2.828129 3.999793 3.119303 1.784075 3.287261 4.034825 2.873675 1.550590 5.151169 3.019540 2.960038 3.416384 5.179346 4.900433 2.236079 5.483002 4.363821 3.805280 0.972192 0.000000 3.841519 5.075833 2.920518 3.906227 4.119598 4.138311 3.846216 3.617163 3.126498 0.964540 3.746844 3.308811 4.298439 3.639466 3.410763 4.340869 2.631194 1.643428 2.871053 3.110273 0.000000 3.755502 5.053078 3.128716 3.484016 4.050620 4.288528 3.633010 2.654136 3.585589 1.522806 3.373948 3.136417 4.741317 4.122293 2.820967 4.908775 3.036915 2.148312 1.951828 2.334711 0.970372 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:1.6577,-.0386,-.1333;2.9359,.4119,-.199;.9671,.2068,-1.3259;1.5872,-1.4019,.1889;.9382,.708,.9986;.5749,1.6077,.7073;.153,.2266,1.4415;-.8731,-3.5706,.3839;-3.414,1.3891,-.232;-.8551,-.5072,-1.9833;-1.2013,-.3388,1.9342;-1.856,.1672,1.4222;-.2965,2.7993,.1373;-1.1607,2.3685,-.0201;-1.2575,-1.2466,1.597;.0462,3.0378,-.7282;-2.4965,1.1384,-.1091;-2.2876,.4396,-.7866;-.8505,-2.6188,.2688;.0858,-2.3655,.2028;-1.7489,-.7812,-1.746;-1.611,-1.5603,-1.1841; 0.9456218 0.7665193 0.5991365 -24.65898 -24.65201 -24.63323 -19.17638 -19.17252 -19.16358 -19.16062 -19.15442 -19.15130 -6.86824 -1.21195 -1.17050 -1.15873 -1.08076 -1.06506 -1.05828 -1.05007 -1.04229 -1.03461 -0.60145 -0.59289 -0.59093 -0.58129 -0.57328 -0.56399 -0.56029 -0.53665 -0.51320 -0.50420 -0.46571 -0.44970 -0.44608 -0.43409 -0.43134 -0.41889 -0.41501 -0.40745 -0.39764 -0.38624 -0.37605 -0.37084 -0.36784 -0.36301 -0.35378 -0.34950 -0.34536 -0.02588 -0.00067 0.02012 0.03529 0.04784 0.06098 0.07124 0.08143 0.09628 0.10063 0.11122 0.12738 0.13058 0.14208 0.14448 0.14484 0.15480 0.15879 0.16397 0.17593 0.18665 0.19783 0.20095 0.20690 0.21137 0.21608 0.22187 0.23521 0.23642 0.24535 0.24862 0.25543 0.25953 0.26708 0.27778 0.28413 0.28671 0.29705 0.30017 0.31030 0.31788 0.32705 0.33767 0.34484 0.36245 0.37582 0.38140 0.40522 0.40874 0.41852 0.43052 0.44901 0.46738 0.47038 0.48691 0.50544 0.50939 0.51294 0.52741 0.53448 0.54085 0.54954 0.56236 0.57722 0.58504 0.61166 0.61739 0.63057 0.64051 0.64971 0.66130 0.75717 0.89591 0.90688 0.91741 0.93625 0.95513 0.95940 0.98473 0.99273 1.00066 1.00721 1.01352 1.02195 1.03604 1.04111 1.04753 1.06779 1.08842 1.10642 1.13835 1.16223 1.21916 1.23423 1.24692 1.26752 1.28007 1.28647 1.30603 1.31565 1.32103 1.33053 1.33894 1.36144 1.37356 1.37911 1.39521 1.40479 1.41325 1.41763 1.42612 1.44020 1.46447 1.46766 1.48659 1.48785 1.50423 1.52550 1.53031 1.54421 1.55879 1.57038 1.60967 1.61742 1.63887 1.66523 1.68961 1.70928 1.72794 1.77349 1.78217 1.79202 1.81979 1.96732 1.98498 2.00421 2.01021 2.02760 2.07258 2.10173 2.12318 2.13461 2.18542 2.21896 2.24654 2.25407 2.27638 2.32096 2.37264 2.37802 2.40801 2.43284 2.47592 2.49735 2.60282 2.61804 2.63048 2.65439 2.69566 2.70232 2.77152 2.79352 2.83322 2.87335 3.04325 3.05609 3.08164 3.09063 3.09879 3.10936 3.12477 3.15672 3.15957 3.16449 3.22203 3.27917 3.28444 3.28810 3.30921 3.32703 3.33202 3.43537 3.60663 3.63770 3.66982 3.68858 3.72812 3.76132 3.78085 3.79856 3.80602 3.81356 3.82699 3.84316 3.85613 3.87583 3.88256 3.88341 3.90778 3.91080 3.92933 3.96974 3.98155 4.09423 4.26458 4.28167 4.39013 4.64659 4.66281 4.96042 4.96678 4.97298 4.98487 5.02754 5.09704 5.33868 5.35582 5.38948 5.42371 5.43300 5.51702 5.61255 5.62824 5.63281 5.65721 5.67095 5.69388 6.30882 6.32764 6.34818 6.38104 6.41395 6.44715 6.46869 6.60969 6.65270 14.57041 49.86568 49.87369 49.88953 49.90368 49.91250 49.95275 66.82576 66.84485 66.85385 1-A. -5.4734 -1.1407 -0.6636 5.6303 -65.1628 -47.2153 -67.7691 -1.7065 -0.0414 -6.3067 -5.1138 12.8338 -7.7200 -1.7065 -0.0414 -6.3067 -63.6966 -52.2109 -10.5638 -10.3723 13.9736 3.5979 12.0651 3.9994 -9.9743 5.7360 -968.1827 -643.8212 -480.1261 -77.5625 -4.0419 48.0996 -79.1901 -5.1468 -12.1017 -284.9262 -271.6070 -201.0188 -12.1337 -8.1786 -12.7963 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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; 0.000000 1.360608 0.000000 1.413929 2.298220 0.000000 1.411249 2.317867 2.308890 0.000000 1.537362 2.358618 2.380269 2.344944 0.000000 2.140349 2.811788 2.491855 3.203112 1.005343 0.000000 2.160957 3.224213 2.839119 2.447083 1.016532 1.609857 0.000000 4.419793 5.587229 4.526897 3.313367 4.773484 5.444205 4.141041 0.000000 5.387789 6.547536 4.780711 5.830649 4.664468 4.181441 4.175767 5.701410 0.000000 2.981277 4.122115 1.873184 3.266887 3.476850 3.471954 3.410469 3.861546 3.692839 0.000000 3.513363 4.714790 3.892805 3.367503 2.584849 2.933261 1.578000 3.590796 3.573043 3.708821 0.000000 3.888075 5.121349 3.954612 3.966025 2.939890 2.974493 2.064500 4.033867 2.609873 3.470363 0.974568 0.000000 3.536219 4.138112 3.319531 4.652884 2.608372 1.622943 2.916555 6.460642 3.447879 3.805559 3.724925 3.328518 0.000000 3.816316 4.665678 3.411441 4.744933 2.933280 2.101464 2.941170 6.039422 2.470258 3.387273 3.352904 2.745872 0.980599 0.000000 3.580023 4.858373 3.877495 3.104358 3.046904 3.535669 2.098061 2.635134 3.892987 3.465323 0.973515 1.554246 4.409083 3.978256 0.000000 3.776743 4.206316 3.314869 5.020822 3.182812 2.214548 3.652968 6.968769 3.881501 3.875435 4.552064 4.136539 0.962460 1.561481 5.143705 0.000000 4.435285 5.602707 3.903519 4.905411 3.716982 3.278060 3.253895 5.099701 0.962143 3.003380 2.831584 1.925250 2.763603 1.815809 3.191414 3.279087 0.000000 4.112319 5.341122 3.384950 4.471627 3.739722 3.444059 3.317196 4.487299 1.582017 2.135564 2.973333 2.225286 3.187013 2.330726 3.049081 3.548023 0.997942 0.000000 3.632691 4.882172 3.690497 2.704800 3.906596 4.520122 3.280068 0.962179 4.906929 3.048187 2.824425 3.220215 5.501307 5.088283 1.919615 6.008681 4.235825 3.636735 0.000000 2.870773 4.029920 3.136424 1.780625 3.379746 4.110864 2.942677 1.559892 5.323792 2.996428 2.965891 3.498316 5.290457 5.044382 2.233889 5.751831 4.535556 3.957389 0.976305 0.000000 3.736855 4.969843 2.787492 3.828710 3.995704 3.981902 3.695813 3.616621 3.179278 0.971481 3.573185 3.199571 4.170510 3.548441 3.238703 4.348038 2.644279 1.662081 2.858745 3.120367 0.000000 3.708742 5.004556 3.044467 3.442472 4.010799 4.221804 3.564564 2.653885 3.668715 1.527858 3.255984 3.086901 4.697772 4.112535 2.686821 5.004256 3.100849 2.210333 1.947897 2.357647 0.972594 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:1.6741,.1688,-.1105;2.8901,.7756,-.1767;.9544,.2994,-1.3206;1.7444,-1.1927,.2544;.8438,.8421,.9943;.3635,1.6664,.6773;.1248,.2448,1.3941;-.4126,-3.7077,.2817;-3.6548,.9537,-.2335;-.6614,-.492,-1.8417;-1.1617,-.5569,1.8326;-1.9064,-.1241,1.3767;-.7344,2.7438,.1599;-1.5441,2.2176,-.0107;-1.1053,-1.4536,1.4578;-.5157,3.1963,-.6609;-2.7117,.8292,-.0893;-2.3842,.1823,-.775;-.4657,-2.7508,.1956;.4497,-2.4124,.1722;-1.5321,-.9004,-1.7047;-1.3289,-1.7111,-1.2073; 0.9518642 0.7691198 0.5886770 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= 1.78D-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 -2.15340803e+00 -4.48782792e-01 -2.61069395e-01 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 0.002853379 -0.001197316 -0.002660607 0.006608713 -0.002632749 0.000096085 -0.007609860 -0.001762127 0.005466478 -0.004565119 0.005950311 -0.002959622 -0.001295958 -0.001837476 -0.002240590 0.001212096 0.003176801 -0.000348042 0.003034159 -0.000500890 0.002088547 -0.000778550 0.003317440 -0.000262962 -0.002979544 -0.001445930 0.000324971 0.005267800 -0.000681157 0.001458374 0.000907329 -0.000124284 -0.001396994 -0.002023061 -0.001406367 0.000970140 0.000696060 -0.000681882 -0.001532523 -0.002169004 0.000308615 0.000685510 -0.001495635 0.002969965 0.000855401 0.000628245 -0.001650229 0.002419976 0.002915050 -0.001001728 -0.003299767 -0.001099427 0.001066932 0.001619630 -0.003027828 -0.004108141 -0.000091766 0.005055038 0.000245863 0.000588245 -0.002247376 -0.001149520 -0.000294457 0.000113493 0.003143869 -0.001486026 0.007609860 0.002602201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.555539424090 -783.555540514048 -0.000001089958 -783.555540493109 0.000000020939 -783.555540548944 -0.000000055835 -783.555540549176 -0.000000000232 -783.555540549262 -0.000000000085 -783.555540549257 0.000000000005 -783.555540549 7 7.811706786637e+02 -3.253253651798e+03 9.914139208145e+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) PT8128.900S Fri Sep 30 01:19:49 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 0.937300 -0.263827 -0.412778 -0.430023 -0.858107 0.470301 0.514768 0.326767 0.318776 0.273834 -0.619878 0.331560 -0.605116 0.376128 0.336934 0.272619 -0.779841 0.418227 -0.678731 0.297274 -0.561052 0.334866 0.00000 -24.66048 -24.65453 -24.63827 -19.18205 -19.17106 -19.16238 -19.15887 -19.14994 -19.14291 -6.87444 -1.21155 -1.17102 -1.16195 -1.08345 -1.06136 -1.05476 -1.04526 -1.03614 -1.02817 -0.60392 -0.59587 -0.58921 -0.57967 -0.57075 -0.55901 -0.55567 -0.53373 -0.51328 -0.50577 -0.46181 -0.45105 -0.44263 -0.43312 -0.42867 -0.41871 -0.41400 -0.40368 -0.39917 -0.38817 -0.37794 -0.37362 -0.36527 -0.36123 -0.35278 -0.34666 -0.33917 -0.02403 -0.00066 0.02027 0.03930 0.04625 0.06205 0.07093 0.08379 0.09520 0.10267 0.11054 0.12878 0.13504 0.14293 0.14411 0.14744 0.15526 0.15966 0.16514 0.17803 0.19151 0.19806 0.20290 0.20885 0.21428 0.21595 0.22076 0.23343 0.23595 0.24790 0.24814 0.25510 0.26030 0.26474 0.28052 0.28362 0.28486 0.29352 0.29903 0.30643 0.31713 0.32409 0.33203 0.34025 0.36172 0.36868 0.37704 0.39967 0.40744 0.41756 0.42703 0.45588 0.46604 0.47592 0.48111 0.49914 0.50825 0.51627 0.52966 0.53738 0.53842 0.54487 0.56932 0.57492 0.59214 0.60719 0.62526 0.63392 0.64192 0.65312 0.66713 0.76856 0.90185 0.91013 0.92101 0.94270 0.94811 0.96154 0.97751 0.99142 0.99722 1.00526 1.01319 1.02404 1.03924 1.04543 1.04731 1.06737 1.08475 1.11264 1.12623 1.15838 1.23286 1.23545 1.24274 1.27006 1.28625 1.28755 1.30504 1.31741 1.32107 1.32509 1.34365 1.35838 1.37235 1.38386 1.39561 1.40128 1.41018 1.42387 1.43133 1.43639 1.45689 1.46830 1.47913 1.48814 1.50594 1.51782 1.53007 1.55041 1.55173 1.57918 1.60294 1.60938 1.63168 1.67517 1.69218 1.71479 1.74005 1.77520 1.77767 1.81004 1.82029 1.97942 1.98903 2.00363 2.00879 2.01970 2.06192 2.10288 2.12528 2.18461 2.20326 2.22571 2.25457 2.25591 2.28059 2.30328 2.34834 2.36643 2.39609 2.44060 2.47798 2.49235 2.55006 2.59855 2.63328 2.65679 2.67164 2.70081 2.75542 2.78959 2.82834 2.86098 3.04255 3.05776 3.08826 3.10083 3.10871 3.11337 3.12776 3.16138 3.16333 3.16898 3.20202 3.26929 3.28249 3.29479 3.30747 3.32618 3.33954 3.41565 3.62544 3.64627 3.68048 3.69060 3.71824 3.75159 3.78293 3.79597 3.80508 3.81200 3.82163 3.84087 3.85234 3.87621 3.88398 3.88707 3.90553 3.90832 3.92176 3.96174 3.98031 4.07799 4.24667 4.26418 4.37461 4.64342 4.65697 4.95781 4.96336 4.97356 4.98703 5.04373 5.08991 5.33346 5.35371 5.39147 5.41419 5.43581 5.49973 5.61132 5.61893 5.62832 5.64488 5.66934 5.67853 6.30745 6.32795 6.34538 6.37925 6.41795 6.45533 6.46666 6.62651 6.65733 14.55330 49.85859 49.87325 49.88597 49.90561 49.91660 49.95120 66.82323 66.84118 66.85126 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 0.932370 -0.250972 -0.414329 -0.430499 -0.834773 0.479458 0.510939 0.329765 0.320145 0.267902 -0.620747 0.322985 -0.622946 0.370244 0.336225 0.274974 -0.763899 0.411559 -0.681404 0.300966 -0.565139 0.327177 -0.00000 -2.07339029e+00 -5.95504213e-01 -2.73224295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2700 -1.5136 -0.6945 5.5269 -63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230 -3.9636 13.7530 -9.7894 -4.1435 1.1716 -5.9230 -71.6474 -48.0252 -7.0763 -3.6532 5.9675 -0.4552 11.1550 6.0665 -12.2442 7.6951 -928.0904 -583.1799 -459.5718 -70.6048 7.0578 20.0188 -81.3587 -4.7272 -10.4967 -315.2779 -263.6616 -207.2818 -10.2370 5.4652 -15.8091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5555405 2.284E-9 2.173E-5 -3.6550829,10.6738349,-7.018752,-0.2588823,0.4808726,-4.9162611 C01 [X(B1F3H12O6)] -2.1686278 0.0567134 0.14853 -0.000056799 -0.000037317 0.000081986 0.000016119 -0.000007350 -0.000009417 0.000027076 0.000018785 -0.000037751 0.000011824 0.000041562 -0.000004739 0.000005702 -0.000024047 -0.000046037 -0.000000061 0.000000649 0.000014195 -0.000017616 0.000011616 -0.000003705 0.000002287 -0.000001218 0.000000890 0.000006703 -0.000007294 -0.000007706 0.000009849 0.000006430 -0.000000398 0.000017528 0.000000472 0.000002944 0.000003486 0.000015985 0.000006547 -0.000009732 -0.000017088 -0.000019439 0.000035657 0.000013825 0.000032072 -0.000005335 0.000010131 0.000000895 -0.000005898 -0.000002489 -0.000001810 -0.000029859 -0.000016864 -0.000000298 0.000009368 0.000043512 0.000031522 -0.000014716 0.000004433 -0.000013146 -0.000004275 -0.000020496 0.000001517 -0.000020008 -0.000031185 -0.000022820 0.000018702 -0.000002051 -0.000005303 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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF1 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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; Optimization 6Agua-BF3 CONF1 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/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 19 21 2 3 4 5 20 6 7 13 11 19 17 21 12 15 17 14 16 17 18 21 20 22 22 1.3606 1.4139 1.4112 1.5374 1.7806 1.0053 1.0165 1.6229 1.578 0.9622 0.9621 0.9715 0.9746 0.9735 1.9253 0.9806 0.9625 1.8158 0.9979 1.6621 0.9763 1.9479 0.9726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 14 8 8 20 4 10 10 18 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 22 3 4 5 4 5 5 20 6 7 7 12 15 15 17 14 16 16 17 12 14 18 14 18 18 20 22 22 19 18 22 22 21 111.84 113.4725 108.8021 109.6218 107.4406 105.2816 127.7817 112.9816 114.0329 105.54 105.5065 108.2868 105.8474 153.6092 104.941 115.48 106.9507 161.5832 126.0294 122.5368 107.6163 94.3972 93.7217 108.3213 107.1597 128.2961 102.3118 156.6513 105.3406 103.6089 111.3515 154.9341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 5 5 17 5 5 17 6 7 18 6 7 18 13 11 21 13 11 21 3 10 1 3 10 1 -1 -1 -1 -2 -2 -2 177.5333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2848 167.728 165.0408 187.6102 175.8529 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 13 13 13 9 9 12 12 14 14 8 22 8 20 10 18 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 21 21 4 4 4 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 17 17 17 21 21 21 21 21 21 20 20 22 22 22 22 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 17 17 9 14 18 17 17 9 12 18 10 22 10 22 10 22 4 4 21 21 19 19 -167.9736 -42.1429 73.1513 84.7346 -154.7519 -36.5228 83.9906 -153.3134 -32.7999 -30.9574 -102.1509 9.3496 18.9946 130.4951 91.1251 -24.1515 -29.5215 -144.798 32.3911 -82.2699 166.6105 -57.091 51.6289 6.3184 129.4665 163.7324 25.2436 -70.1526 143.8214 -106.9645 -87.079 22.1352 6.8115 116.0257 -165.1417 57.8664 -167.7215 -43.8647 46.3328 -66.4286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00072 0.00090 0.00123 0.00255 0.00302 0.00326 0.00457 0.00504 0.00593 0.00620 0.00778 0.00958 0.01047 0.01218 0.01335 0.01382 0.01465 0.01657 0.01751 0.01975 0.02132 0.02267 0.02385 0.02483 0.02632 0.02858 0.03090 0.03640 0.03985 0.05439 0.05755 0.06242 0.06494 0.07159 0.07844 0.08231 0.08817 0.09582 0.10435 0.11582 0.14810 0.17301 0.22537 0.26557 0.29109 0.35286 0.35623 0.38240 0.41771 0.43187 0.46218 0.48054 0.48404 0.49079 0.49726 0.50070 0.53885 0.53986 0.54096 Angle between quadratic step and forces= 81.13 degrees. 1 2 3 0.00129396 0.00000238 0.00000000 0.00000194 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.57118 2.67194 2.66687 2.90519 3.36489 1.89982 1.92097 3.06692 2.98199 1.81826 1.81819 1.83583 1.84167 1.83968 3.63820 1.85306 1.81878 3.43138 1.88584 3.14088 1.84495 3.68099 1.83794 1.95198 1.98047 1.89895 1.91326 1.87519 1.83751 2.23021 1.97190 1.99025 1.84202 1.84144 1.88996 1.84739 2.68099 1.83157 2.01551 1.86664 2.82016 2.19963 2.13867 1.87826 1.64754 1.63575 1.89056 1.87029 2.23919 1.78568 2.73408 1.83854 1.80832 1.94345 2.70411 3.09854 3.02439 2.92741 2.88051 3.27442 3.06921 -2.93169 -0.73553 1.27673 1.47890 -2.70093 -0.63744 1.46591 -2.67582 -0.57247 -0.54031 -1.78287 0.16318 0.33152 2.27757 1.59043 -0.42152 -0.51525 -2.52720 0.56533 -1.43588 2.90790 -0.99643 0.90109 0.11028 2.25962 2.85767 0.44058 -1.22439 2.51016 -1.86688 -1.51981 0.38633 0.11888 2.02503 -2.88227 1.00996 -2.92729 -0.76558 0.80866 -1.15940 0.00002 -0.00005 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -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 0.00008 -0.00030 0.00021 0.00012 -0.00039 -0.00001 0.00014 0.00014 -0.00077 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00042 -0.00003 -0.00001 0.00039 0.00016 -0.00130 0.00004 -0.00069 0.00003 0.00007 -0.00007 -0.00021 -0.00005 0.00024 0.00003 -0.00064 -0.00030 0.00003 0.00010 -0.00027 0.00046 0.00004 0.00027 -0.00073 0.00053 0.00005 0.00032 -0.00011 -0.00066 0.00026 0.00023 -0.00039 0.00088 -0.00000 -0.00010 -0.00079 0.00139 -0.00028 -0.00005 0.00027 0.00073 -0.00027 0.00036 -0.00057 -0.00016 -0.00006 -0.00003 -0.00126 -0.00126 -0.00099 -0.00096 -0.00104 -0.00107 -0.00115 -0.00114 -0.00122 0.00142 0.00155 0.00171 0.00137 0.00153 -0.00276 -0.00262 -0.00265 -0.00251 -0.00169 -0.00210 0.00260 0.00176 0.00263 0.00996 0.01021 -0.00964 -0.00916 -0.00893 -0.00102 -0.00122 -0.00125 -0.00145 -0.00115 -0.00135 -0.00094 -0.00027 0.00169 0.00075 -0.00010 0.00014 0.00008 -0.00030 0.00021 0.00012 -0.00039 -0.00001 0.00014 0.00014 -0.00077 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00042 -0.00003 -0.00001 0.00039 0.00016 -0.00130 0.00004 -0.00069 0.00003 0.00007 -0.00007 -0.00021 -0.00005 0.00024 0.00003 -0.00064 -0.00029 0.00003 0.00010 -0.00027 0.00046 0.00004 0.00027 -0.00074 0.00053 0.00005 0.00032 -0.00011 -0.00065 0.00026 0.00022 -0.00039 0.00088 -0.00000 -0.00010 -0.00079 0.00139 -0.00028 -0.00006 0.00027 0.00073 -0.00027 0.00036 -0.00057 -0.00016 -0.00006 -0.00003 -0.00126 -0.00126 -0.00099 -0.00096 -0.00104 -0.00107 -0.00115 -0.00114 -0.00122 0.00142 0.00155 0.00171 0.00137 0.00153 -0.00276 -0.00262 -0.00264 -0.00251 -0.00169 -0.00210 0.00260 0.00176 0.00263 0.00996 0.01021 -0.00964 -0.00916 -0.00893 -0.00102 -0.00122 -0.00124 -0.00145 -0.00116 -0.00136 -0.00094 -0.00027 0.00169 0.00075 -0.00010 0.00014 2.57126 2.67164 2.66708 2.90531 3.36450 1.89981 1.92111 3.06706 2.98122 1.81825 1.81817 1.83584 1.84167 1.83970 3.63861 1.85303 1.81878 3.43177 1.88599 3.13958 1.84499 3.68030 1.83796 1.95205 1.98040 1.89875 1.91321 1.87543 1.83754 2.22957 1.97161 1.99027 1.84212 1.84117 1.89042 1.84742 2.68126 1.83083 2.01604 1.86670 2.82048 2.19952 2.13802 1.87852 1.64777 1.63536 1.89144 1.87029 2.23909 1.78489 2.73547 1.83826 1.80826 1.94372 2.70484 3.09827 3.02475 2.92684 2.88034 3.27435 3.06918 -2.93295 -0.73679 1.27575 1.47793 -2.70197 -0.63852 1.46476 -2.67696 -0.57368 -0.53889 -1.78132 0.16489 0.33289 2.27910 1.58768 -0.42414 -0.51789 -2.52971 0.56364 -1.43799 2.91050 -0.99466 0.90373 0.12024 2.26982 2.84803 0.43142 -1.23332 2.50914 -1.86810 -1.52106 0.38489 0.11773 2.02367 -2.88320 1.00968 -2.92560 -0.76484 0.80856 -1.15926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.004891 0.001295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.267446e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 697.1372676612 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) -0.0237558906 0.000000 1.360608 0.000000 1.413929 2.298220 0.000000 1.411249 2.317867 2.308890 0.000000 1.537362 2.358618 2.380269 2.344944 0.000000 2.140349 2.811788 2.491855 3.203112 1.005343 0.000000 2.160957 3.224213 2.839119 2.447083 1.016532 1.609857 0.000000 4.419793 5.587229 4.526897 3.313367 4.773484 5.444205 4.141041 0.000000 5.387789 6.547536 4.780711 5.830649 4.664468 4.181441 4.175767 5.701410 0.000000 2.981277 4.122115 1.873184 3.266887 3.476850 3.471954 3.410469 3.861546 3.692839 0.000000 3.513363 4.714790 3.892805 3.367503 2.584849 2.933261 1.578000 3.590796 3.573043 3.708821 0.000000 3.888075 5.121349 3.954612 3.966025 2.939890 2.974493 2.064500 4.033867 2.609873 3.470363 0.974568 0.000000 3.536219 4.138112 3.319531 4.652884 2.608372 1.622943 2.916555 6.460642 3.447879 3.805559 3.724925 3.328518 0.000000 3.816316 4.665678 3.411441 4.744933 2.933280 2.101464 2.941170 6.039422 2.470258 3.387273 3.352904 2.745872 0.980599 0.000000 3.580023 4.858373 3.877495 3.104358 3.046904 3.535669 2.098061 2.635134 3.892987 3.465323 0.973515 1.554246 4.409083 3.978256 0.000000 3.776743 4.206316 3.314869 5.020822 3.182812 2.214548 3.652968 6.968769 3.881501 3.875435 4.552064 4.136539 0.962460 1.561481 5.143705 0.000000 4.435285 5.602707 3.903519 4.905411 3.716982 3.278060 3.253895 5.099701 0.962143 3.003380 2.831584 1.925250 2.763603 1.815809 3.191414 3.279087 0.000000 4.112319 5.341122 3.384950 4.471627 3.739722 3.444059 3.317196 4.487299 1.582017 2.135564 2.973333 2.225286 3.187013 2.330726 3.049081 3.548023 0.997942 0.000000 3.632691 4.882172 3.690497 2.704800 3.906596 4.520122 3.280068 0.962179 4.906929 3.048187 2.824425 3.220215 5.501307 5.088283 1.919615 6.008681 4.235825 3.636735 0.000000 2.870773 4.029920 3.136424 1.780625 3.379746 4.110864 2.942677 1.559892 5.323792 2.996428 2.965891 3.498316 5.290457 5.044382 2.233889 5.751831 4.535556 3.957389 0.976305 0.000000 3.736855 4.969843 2.787492 3.828710 3.995704 3.981902 3.695813 3.616621 3.179278 0.971481 3.573185 3.199571 4.170510 3.548441 3.238703 4.348038 2.644279 1.662081 2.858745 3.120367 0.000000 3.708742 5.004556 3.044467 3.442472 4.010799 4.221804 3.564564 2.653885 3.668715 1.527858 3.255984 3.086901 4.697772 4.112535 2.686821 5.004256 3.100849 2.210333 1.947897 2.357647 0.972594 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:1.6741,.1688,-.1105;2.8901,.7756,-.1767;.9544,.2994,-1.3206;1.7444,-1.1927,.2544;.8438,.8421,.9943;.3635,1.6664,.6773;.1248,.2448,1.3941;-.4126,-3.7077,.2817;-3.6548,.9537,-.2335;-.6614,-.492,-1.8417;-1.1617,-.5569,1.8326;-1.9064,-.1241,1.3767;-.7344,2.7438,.1599;-1.5441,2.2176,-.0107;-1.1053,-1.4536,1.4578;-.5157,3.1963,-.6609;-2.7117,.8292,-.0893;-2.3842,.1823,-.775;-.4657,-2.7508,.1956;.4497,-2.4124,.1722;-1.5321,-.9004,-1.7047;-1.3289,-1.7111,-1.2073; 0.9518642 0.7691198 0.5886770 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= 1.78D-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 -783.555540549251 -783.555540549 1 7.811706828997e+02 -3.253253650657e+03 9.914139154377e+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= 3.16D+01 1.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.14D+00 2.54D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.12D-02 2.05D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.10D-04 1.16D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-07 4.51D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.01D-10 1.25D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.50D-13 3.94D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.28D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.630 -0.087 70.311 -0.099 -1.574 59.005 80.443 0.767 81.822 0.039 -2.712 72.000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3587.700S Fri Sep 30 01:28:02 2022 -24.66048 -24.65453 -24.63827 -19.18205 -19.17106 -19.16238 -19.15887 -19.14994 -19.14291 -6.87444 -1.21155 -1.17102 -1.16195 -1.08345 -1.06136 -1.05476 -1.04526 -1.03614 -1.02817 -0.60392 -0.59587 -0.58921 -0.57967 -0.57075 -0.55901 -0.55567 -0.53373 -0.51328 -0.50577 -0.46181 -0.45105 -0.44263 -0.43312 -0.42867 -0.41871 -0.41400 -0.40368 -0.39917 -0.38817 -0.37794 -0.37362 -0.36527 -0.36123 -0.35278 -0.34666 -0.33917 -0.02403 -0.00066 0.02027 0.03930 0.04625 0.06205 0.07093 0.08379 0.09520 0.10267 0.11054 0.12878 0.13504 0.14293 0.14411 0.14744 0.15526 0.15966 0.16514 0.17803 0.19151 0.19806 0.20290 0.20885 0.21428 0.21595 0.22076 0.23343 0.23595 0.24790 0.24814 0.25510 0.26030 0.26474 0.28052 0.28362 0.28486 0.29352 0.29903 0.30643 0.31713 0.32409 0.33203 0.34025 0.36172 0.36868 0.37704 0.39967 0.40744 0.41756 0.42703 0.45588 0.46604 0.47592 0.48111 0.49914 0.50825 0.51627 0.52966 0.53738 0.53842 0.54487 0.56932 0.57492 0.59214 0.60719 0.62526 0.63392 0.64192 0.65312 0.66713 0.76856 0.90185 0.91013 0.92101 0.94270 0.94811 0.96154 0.97751 0.99142 0.99722 1.00526 1.01319 1.02404 1.03924 1.04543 1.04731 1.06737 1.08475 1.11264 1.12623 1.15838 1.23286 1.23545 1.24274 1.27006 1.28625 1.28755 1.30504 1.31741 1.32107 1.32509 1.34365 1.35838 1.37235 1.38386 1.39561 1.40128 1.41018 1.42387 1.43133 1.43639 1.45689 1.46830 1.47913 1.48814 1.50594 1.51782 1.53007 1.55041 1.55173 1.57918 1.60294 1.60938 1.63168 1.67517 1.69218 1.71479 1.74005 1.77520 1.77767 1.81004 1.82029 1.97942 1.98903 2.00363 2.00879 2.01970 2.06192 2.10288 2.12528 2.18461 2.20326 2.22571 2.25457 2.25591 2.28059 2.30328 2.34834 2.36643 2.39609 2.44060 2.47798 2.49235 2.55006 2.59855 2.63328 2.65679 2.67164 2.70081 2.75542 2.78959 2.82834 2.86098 3.04255 3.05776 3.08826 3.10083 3.10871 3.11337 3.12776 3.16138 3.16333 3.16898 3.20202 3.26929 3.28249 3.29479 3.30747 3.32618 3.33954 3.41565 3.62544 3.64627 3.68048 3.69060 3.71824 3.75159 3.78293 3.79597 3.80508 3.81200 3.82163 3.84087 3.85234 3.87621 3.88398 3.88707 3.90553 3.90832 3.92176 3.96174 3.98031 4.07799 4.24667 4.26418 4.37461 4.64342 4.65697 4.95781 4.96336 4.97356 4.98703 5.04373 5.08991 5.33346 5.35371 5.39147 5.41419 5.43581 5.49973 5.61132 5.61893 5.62832 5.64488 5.66934 5.67853 6.30745 6.32795 6.34538 6.37925 6.41795 6.45533 6.46666 6.62651 6.65733 14.55330 49.85859 49.87325 49.88597 49.90561 49.91660 49.95120 66.82323 66.84118 66.85125 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 0.932370 -0.250972 -0.414329 -0.430499 -0.834773 0.479458 0.510939 0.329765 0.320145 0.267902 -0.620747 0.322985 -0.622946 0.370244 0.336225 0.274974 -0.763899 0.411559 -0.681404 0.300966 -0.565140 0.327177 -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 0.932370 -0.250972 -0.414329 -0.430499 0.155623 0.038462 0.022272 -0.032195 -0.050673 0.029940 -0.00000 -2.07339031e+00 -5.95504204e-01 -2.73224151e-01 6.86301312e+01 -8.66102210e-02 7.03114956e+01 -9.93737666e-02 -1.57390453e+00 5.90054399e+01 -5.0274 -4.5552 -0.0003 0.0006 0.0009 4.0351 50.5340 54.8658 68.7164 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5555405 1.342E-9 2.173E-5 0.1667957 0.1839189 -783.3716216 -783.3706774 -783.4321631 -3.655085,10.6738369,-7.0187519,-0.2588823,0.4808735,-4.9162609 C01 [X(B1F3H12O6)] -2.1686278 0.0567134 0.1485299 2.109793 0.0457139 0.0572305 0.0425419 1.8457092 0.0006482 0.1201558 0.058676 1.7620266 -1.1438869 0.0888655 -0.0873584 0.1113219 -0.475403 0.0116498 -0.1006059 0.0000466 -0.4533694 -0.7981111 -0.0372189 0.2487338 -0.0358099 -0.4995853 0.0657283 0.2569802 0.0387481 -0.8761569 -0.6597442 0.1756388 -0.0546761 0.1639906 -1.0687825 0.1506436 -0.057031 0.139966 -0.4752348 -0.9745085 -0.1021423 -0.2442195 -0.1130873 -1.0657045 -0.0170931 -0.3019213 -0.0285201 -0.8316361 0.408308 0.2706303 -0.1229077 0.2689886 0.9736015 -0.1844222 -0.1437454 -0.2459855 0.3326398 0.9685917 -0.2659857 0.3043476 -0.298555 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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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; 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 CONF1 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 46 697.1372676612 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) -0.0237558906 0.000000 1.360608 0.000000 1.413929 2.298220 0.000000 1.411249 2.317867 2.308890 0.000000 1.537362 2.358618 2.380269 2.344944 0.000000 2.140349 2.811788 2.491855 3.203112 1.005343 0.000000 2.160957 3.224213 2.839119 2.447083 1.016532 1.609857 0.000000 4.419793 5.587229 4.526897 3.313367 4.773484 5.444205 4.141041 0.000000 5.387789 6.547536 4.780711 5.830649 4.664468 4.181441 4.175767 5.701410 0.000000 2.981277 4.122115 1.873184 3.266887 3.476850 3.471954 3.410469 3.861546 3.692839 0.000000 3.513363 4.714790 3.892805 3.367503 2.584849 2.933261 1.578000 3.590796 3.573043 3.708821 0.000000 3.888075 5.121349 3.954612 3.966025 2.939890 2.974493 2.064500 4.033867 2.609873 3.470363 0.974568 0.000000 3.536219 4.138112 3.319531 4.652884 2.608372 1.622943 2.916555 6.460642 3.447879 3.805559 3.724925 3.328518 0.000000 3.816316 4.665678 3.411441 4.744933 2.933280 2.101464 2.941170 6.039422 2.470258 3.387273 3.352904 2.745872 0.980599 0.000000 3.580023 4.858373 3.877495 3.104358 3.046904 3.535669 2.098061 2.635134 3.892987 3.465323 0.973515 1.554246 4.409083 3.978256 0.000000 3.776743 4.206316 3.314869 5.020822 3.182812 2.214548 3.652968 6.968769 3.881501 3.875435 4.552064 4.136539 0.962460 1.561481 5.143705 0.000000 4.435285 5.602707 3.903519 4.905411 3.716982 3.278060 3.253895 5.099701 0.962143 3.003380 2.831584 1.925250 2.763603 1.815809 3.191414 3.279087 0.000000 4.112319 5.341122 3.384950 4.471627 3.739722 3.444059 3.317196 4.487299 1.582017 2.135564 2.973333 2.225286 3.187013 2.330726 3.049081 3.548023 0.997942 0.000000 3.632691 4.882172 3.690497 2.704800 3.906596 4.520122 3.280068 0.962179 4.906929 3.048187 2.824425 3.220215 5.501307 5.088283 1.919615 6.008681 4.235825 3.636735 0.000000 2.870773 4.029920 3.136424 1.780625 3.379746 4.110864 2.942677 1.559892 5.323792 2.996428 2.965891 3.498316 5.290457 5.044382 2.233889 5.751831 4.535556 3.957389 0.976305 0.000000 3.736855 4.969843 2.787492 3.828710 3.995704 3.981902 3.695813 3.616621 3.179278 0.971481 3.573185 3.199571 4.170510 3.548441 3.238703 4.348038 2.644279 1.662081 2.858745 3.120367 0.000000 3.708742 5.004556 3.044467 3.442472 4.010799 4.221804 3.564564 2.653885 3.668715 1.527858 3.255984 3.086901 4.697772 4.112535 2.686821 5.004256 3.100849 2.210333 1.947897 2.357647 0.972594 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:1.6741,.1688,-.1105;2.8901,.7756,-.1767;.9544,.2994,-1.3206;1.7444,-1.1927,.2544;.8438,.8421,.9943;.3635,1.6664,.6773;.1248,.2448,1.3941;-.4126,-3.7077,.2817;-3.6548,.9537,-.2335;-.6614,-.492,-1.8417;-1.1617,-.5569,1.8326;-1.9064,-.1241,1.3767;-.7344,2.7438,.1599;-1.5441,2.2176,-.0107;-1.1053,-1.4536,1.4578;-.5157,3.1963,-.6609;-2.7117,.8292,-.0893;-2.3842,.1823,-.775;-.4657,-2.7508,.1956;.4497,-2.4124,.1722;-1.5321,-.9004,-1.7047;-1.3289,-1.7111,-1.2073; 0.9518642 0.7691198 0.5886770 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= 1.78D-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 -783.555540549247 -783.555540549 1 7.811706770899e+02 -3.253253648275e+03 9.914139188655e+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. PT53.700S Fri Sep 30 01:28:10 2022 -24.66048 -24.65453 -24.63827 -19.18205 -19.17106 -19.16238 -19.15887 -19.14994 -19.14291 -6.87444 -1.21155 -1.17102 -1.16195 -1.08345 -1.06136 -1.05476 -1.04526 -1.03614 -1.02817 -0.60392 -0.59587 -0.58921 -0.57967 -0.57075 -0.55901 -0.55567 -0.53373 -0.51328 -0.50577 -0.46181 -0.45105 -0.44263 -0.43312 -0.42867 -0.41871 -0.41400 -0.40368 -0.39917 -0.38817 -0.37794 -0.37362 -0.36527 -0.36123 -0.35278 -0.34666 -0.33917 -0.02403 -0.00066 0.02027 0.03930 0.04625 0.06205 0.07093 0.08379 0.09520 0.10267 0.11054 0.12878 0.13504 0.14293 0.14411 0.14744 0.15526 0.15966 0.16514 0.17803 0.19151 0.19806 0.20290 0.20885 0.21428 0.21595 0.22076 0.23343 0.23595 0.24790 0.24814 0.25510 0.26030 0.26474 0.28052 0.28362 0.28486 0.29352 0.29903 0.30643 0.31713 0.32409 0.33203 0.34025 0.36172 0.36868 0.37704 0.39967 0.40744 0.41756 0.42703 0.45588 0.46604 0.47592 0.48111 0.49914 0.50825 0.51627 0.52966 0.53738 0.53842 0.54487 0.56932 0.57492 0.59214 0.60719 0.62526 0.63392 0.64192 0.65312 0.66713 0.76856 0.90185 0.91013 0.92101 0.94270 0.94811 0.96154 0.97751 0.99142 0.99722 1.00526 1.01319 1.02404 1.03924 1.04543 1.04731 1.06737 1.08475 1.11264 1.12623 1.15838 1.23286 1.23545 1.24274 1.27006 1.28625 1.28755 1.30504 1.31741 1.32107 1.32509 1.34365 1.35838 1.37235 1.38386 1.39561 1.40128 1.41018 1.42387 1.43133 1.43639 1.45689 1.46830 1.47913 1.48814 1.50594 1.51782 1.53007 1.55041 1.55173 1.57918 1.60294 1.60938 1.63168 1.67517 1.69218 1.71479 1.74005 1.77520 1.77767 1.81004 1.82029 1.97942 1.98903 2.00363 2.00879 2.01970 2.06192 2.10288 2.12528 2.18461 2.20326 2.22571 2.25457 2.25591 2.28059 2.30328 2.34834 2.36643 2.39609 2.44060 2.47798 2.49235 2.55006 2.59855 2.63328 2.65679 2.67164 2.70081 2.75542 2.78959 2.82834 2.86098 3.04255 3.05776 3.08826 3.10083 3.10871 3.11337 3.12776 3.16138 3.16333 3.16898 3.20202 3.26929 3.28249 3.29479 3.30747 3.32618 3.33954 3.41565 3.62544 3.64627 3.68048 3.69060 3.71824 3.75159 3.78293 3.79597 3.80508 3.81200 3.82163 3.84087 3.85234 3.87621 3.88398 3.88707 3.90553 3.90832 3.92176 3.96174 3.98031 4.07799 4.24667 4.26418 4.37461 4.64342 4.65697 4.95781 4.96336 4.97356 4.98703 5.04373 5.08991 5.33346 5.35371 5.39147 5.41419 5.43581 5.49973 5.61132 5.61893 5.62832 5.64488 5.66934 5.67853 6.30745 6.32795 6.34538 6.37925 6.41795 6.45533 6.46666 6.62651 6.65733 14.55330 49.85859 49.87325 49.88597 49.90561 49.91660 49.95120 66.82323 66.84118 66.85126 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 0.932370 -0.250972 -0.414329 -0.430499 -0.834773 0.479457 0.510939 0.329765 0.320145 0.267902 -0.620747 0.322985 -0.622946 0.370244 0.336225 0.274974 -0.763899 0.411559 -0.681404 0.300965 -0.565139 0.327177 -0.00000 -5.2700 -1.5136 -0.6945 5.5269 -63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230 -3.9636 13.7530 -9.7894 -4.1435 1.1716 -5.9230 -71.6474 -48.0252 -7.0763 -3.6532 5.9675 -0.4552 11.1550 6.0665 -12.2442 7.6951 -928.0904 -583.1799 -459.5718 -70.6048 7.0578 20.0188 -81.3587 -4.7272 -10.4967 -315.2779 -263.6616 -207.2818 -10.2370 5.4652 -15.8091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5555405 RMSD=1.953e-09 Dipole=-2.1686278,0.0567134,0.1485301 Quadrupole=-3.6550815,10.6738339,-7.0187525,-0.2588827,0.4808718,-4.9162615 PG=C01 [X(B1F3H12O6)] 0 1.5767506334 0.2857204169 0.2020322718 0 2.900543615 0.0085480439 0.3503609985 0 0.8454199881 0.0048258742 1.3790827993 0 1.3226673139 1.611762728 -0.2086711775 0 1.007157141 -0.6012499561 -0.9170431453 0 0.7327038349 -1.5128746177 -0.5940424816 0 0.184987258 -0.2150779691 -1.3733825991 0 -1.3929195066 3.4966841742 -0.4346312337 0 -3.3807901492 -1.821084285 0.0905191396 0 -0.9446367733 0.3726481417 1.790447849 0 -1.2347332059 0.2241212208 -1.9040260938 0 -1.8712312418 -0.37264009 -1.4698257797 0 -0.0862092331 -2.8211674132 -0.0923493262 0 -1.0106639149 -2.5135558349 0.0187019259 0 -1.4274945886 1.1141849497 -1.5599900201 0 0.1922644247 -3.1844360863 0.7543009575 0 -2.4928029739 -1.4649760343 -0.0113881806 0 -2.3783854758 -0.7406008827 0.6654253781 0 -1.2082435375 2.5598452076 -0.3162381686 0 -0.2399240634 2.4651240782 -0.2352635307 0 -1.8808829617 0.5437763317 1.5956830535 0 -1.8603441293 1.3678793019 1.0795719102 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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; 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 CONF1 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 46 697.1372676612 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) -0.0237558906 0.000000 1.360608 0.000000 1.413929 2.298220 0.000000 1.411249 2.317867 2.308890 0.000000 1.537362 2.358618 2.380269 2.344944 0.000000 2.140349 2.811788 2.491855 3.203112 1.005343 0.000000 2.160957 3.224213 2.839119 2.447083 1.016532 1.609857 0.000000 4.419793 5.587229 4.526897 3.313367 4.773484 5.444205 4.141041 0.000000 5.387789 6.547536 4.780711 5.830649 4.664468 4.181441 4.175767 5.701410 0.000000 2.981277 4.122115 1.873184 3.266887 3.476850 3.471954 3.410469 3.861546 3.692839 0.000000 3.513363 4.714790 3.892805 3.367503 2.584849 2.933261 1.578000 3.590796 3.573043 3.708821 0.000000 3.888075 5.121349 3.954612 3.966025 2.939890 2.974493 2.064500 4.033867 2.609873 3.470363 0.974568 0.000000 3.536219 4.138112 3.319531 4.652884 2.608372 1.622943 2.916555 6.460642 3.447879 3.805559 3.724925 3.328518 0.000000 3.816316 4.665678 3.411441 4.744933 2.933280 2.101464 2.941170 6.039422 2.470258 3.387273 3.352904 2.745872 0.980599 0.000000 3.580023 4.858373 3.877495 3.104358 3.046904 3.535669 2.098061 2.635134 3.892987 3.465323 0.973515 1.554246 4.409083 3.978256 0.000000 3.776743 4.206316 3.314869 5.020822 3.182812 2.214548 3.652968 6.968769 3.881501 3.875435 4.552064 4.136539 0.962460 1.561481 5.143705 0.000000 4.435285 5.602707 3.903519 4.905411 3.716982 3.278060 3.253895 5.099701 0.962143 3.003380 2.831584 1.925250 2.763603 1.815809 3.191414 3.279087 0.000000 4.112319 5.341122 3.384950 4.471627 3.739722 3.444059 3.317196 4.487299 1.582017 2.135564 2.973333 2.225286 3.187013 2.330726 3.049081 3.548023 0.997942 0.000000 3.632691 4.882172 3.690497 2.704800 3.906596 4.520122 3.280068 0.962179 4.906929 3.048187 2.824425 3.220215 5.501307 5.088283 1.919615 6.008681 4.235825 3.636735 0.000000 2.870773 4.029920 3.136424 1.780625 3.379746 4.110864 2.942677 1.559892 5.323792 2.996428 2.965891 3.498316 5.290457 5.044382 2.233889 5.751831 4.535556 3.957389 0.976305 0.000000 3.736855 4.969843 2.787492 3.828710 3.995704 3.981902 3.695813 3.616621 3.179278 0.971481 3.573185 3.199571 4.170510 3.548441 3.238703 4.348038 2.644279 1.662081 2.858745 3.120367 0.000000 3.708742 5.004556 3.044467 3.442472 4.010799 4.221804 3.564564 2.653885 3.668715 1.527858 3.255984 3.086901 4.697772 4.112535 2.686821 5.004256 3.100849 2.210333 1.947897 2.357647 0.972594 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:1.6741,.1688,-.1105;2.8901,.7756,-.1767;.9544,.2994,-1.3206;1.7444,-1.1927,.2544;.8438,.8421,.9943;.3635,1.6664,.6773;.1248,.2448,1.3941;-.4126,-3.7077,.2817;-3.6548,.9537,-.2335;-.6614,-.492,-1.8417;-1.1617,-.5569,1.8326;-1.9064,-.1241,1.3767;-.7344,2.7438,.1599;-1.5441,2.2176,-.0107;-1.1053,-1.4536,1.4578;-.5157,3.1963,-.6609;-2.7117,.8292,-.0893;-2.3842,.1823,-.775;-.4657,-2.7508,.1956;.4497,-2.4124,.1722;-1.5321,-.9004,-1.7047;-1.3289,-1.7111,-1.2073; 0.9518642 0.7691198 0.5886770 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= 1.78D-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 -783.555540549248 -783.555540549 1 7.811706770899e+02 -3.253253648275e+03 9.914139188655e+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 7.7112 160.79 0.0508 0.000 46 47 0.69619 -783.272160523 2 Singlet-A 7.9277 156.39 0.0323 0.000 45 47 0.69244 3 Singlet-A 8.0271 154.46 0.0529 0.000 44 47 0.63983 44 48 0.26185 4 Singlet-A 8.1566 152.01 0.0123 0.000 42 47 0.14630 42 48 -0.16487 43 47 0.63665 43 48 0.10037 43 49 0.12133 5 Singlet-A 8.2479 150.32 0.0599 0.000 42 47 0.60752 42 48 -0.22089 43 47 -0.15825 43 48 -0.16438 6 Singlet-A 8.4611 146.53 0.0045 0.000 46 48 0.69163 7 Singlet-A 8.6777 142.88 0.0120 0.000 41 47 -0.12758 45 48 0.67178 8 Singlet-A 8.7479 141.73 0.0247 0.000 40 47 0.20466 41 47 0.48084 44 47 0.19532 44 48 -0.35416 44 49 0.11981 45 48 0.15835 9 Singlet-A 8.8199 140.57 0.0012 0.000 40 47 -0.21086 41 47 0.47177 44 47 -0.17988 44 48 0.38692 44 49 -0.13885 10 Singlet-A 8.8768 139.67 0.0064 0.000 40 47 0.60133 44 47 -0.10871 44 48 0.25927 44 49 -0.10288 46 49 -0.10340 11 Singlet-A 9.0149 137.53 0.0025 0.000 42 47 0.15103 42 48 0.12719 43 48 0.33363 43 49 0.12647 45 49 0.10378 46 49 0.51029 12 Singlet-A 9.0368 137.20 0.0136 0.000 41 47 -0.11902 42 47 0.22621 42 48 0.38695 43 48 0.29914 46 49 -0.37714 13 Singlet-A 9.0632 136.80 0.0030 0.000 39 47 0.17565 42 48 0.39786 43 47 0.19706 43 48 -0.32552 43 49 -0.14735 44 49 -0.18246 46 49 0.23483 14 Singlet-A 9.1661 135.26 0.0006 0.000 37 47 -0.12932 39 47 0.61856 42 48 -0.14992 45 49 0.17089 15 Singlet-A 9.2376 134.22 0.0129 0.000 39 47 -0.12821 42 48 0.13072 43 48 -0.25752 43 49 0.17686 44 49 0.11290 45 49 0.56336 16 Singlet-A 9.2833 133.56 0.0057 0.000 43 48 -0.22634 44 48 0.20517 44 49 0.56540 45 49 -0.24278 17 Singlet-A 9.3686 132.34 0.0025 0.000 37 47 -0.12608 38 47 0.33586 43 48 -0.12703 43 49 0.48349 44 48 -0.10119 44 49 -0.17249 45 49 -0.18981 18 Singlet-A 9.4198 131.62 0.0084 0.000 38 47 0.50400 40 48 0.10763 41 48 0.31317 43 49 -0.27782 19 Singlet-A 9.4677 130.96 0.0039 0.000 38 47 -0.19343 41 48 0.51089 46 50 0.37317 20 Singlet-A 9.4877 130.68 0.0061 0.000 37 47 0.17347 38 47 0.24277 41 48 -0.32644 46 50 0.50005 PT3115.300S Fri Sep 30 01:35:21 2022 -24.66048 -24.65453 -24.63827 -19.18205 -19.17106 -19.16238 -19.15887 -19.14994 -19.14291 -6.87444 -1.21155 -1.17102 -1.16195 -1.08345 -1.06136 -1.05476 -1.04526 -1.03614 -1.02817 -0.60392 -0.59587 -0.58921 -0.57967 -0.57075 -0.55901 -0.55567 -0.53373 -0.51328 -0.50577 -0.46181 -0.45105 -0.44263 -0.43312 -0.42867 -0.41871 -0.41400 -0.40368 -0.39917 -0.38817 -0.37794 -0.37362 -0.36527 -0.36123 -0.35278 -0.34666 -0.33917 -0.02403 -0.00066 0.02027 0.03930 0.04625 0.06205 0.07093 0.08379 0.09520 0.10267 0.11054 0.12878 0.13504 0.14293 0.14411 0.14744 0.15526 0.15966 0.16514 0.17803 0.19151 0.19806 0.20290 0.20885 0.21428 0.21595 0.22076 0.23343 0.23595 0.24790 0.24814 0.25510 0.26030 0.26474 0.28052 0.28362 0.28486 0.29352 0.29903 0.30643 0.31713 0.32409 0.33203 0.34025 0.36172 0.36868 0.37704 0.39967 0.40744 0.41756 0.42703 0.45588 0.46604 0.47592 0.48111 0.49914 0.50825 0.51627 0.52966 0.53738 0.53842 0.54487 0.56932 0.57492 0.59214 0.60719 0.62526 0.63392 0.64192 0.65312 0.66713 0.76856 0.90185 0.91013 0.92101 0.94270 0.94811 0.96154 0.97751 0.99142 0.99722 1.00526 1.01319 1.02404 1.03924 1.04543 1.04731 1.06737 1.08475 1.11264 1.12623 1.15838 1.23286 1.23545 1.24274 1.27006 1.28625 1.28755 1.30504 1.31741 1.32107 1.32509 1.34365 1.35838 1.37235 1.38386 1.39561 1.40128 1.41018 1.42387 1.43133 1.43639 1.45689 1.46830 1.47913 1.48814 1.50594 1.51782 1.53007 1.55041 1.55173 1.57918 1.60294 1.60938 1.63168 1.67517 1.69218 1.71479 1.74005 1.77520 1.77767 1.81004 1.82029 1.97942 1.98903 2.00363 2.00879 2.01970 2.06192 2.10288 2.12528 2.18461 2.20326 2.22571 2.25457 2.25591 2.28059 2.30328 2.34834 2.36643 2.39609 2.44060 2.47798 2.49235 2.55006 2.59855 2.63328 2.65679 2.67164 2.70081 2.75542 2.78959 2.82834 2.86098 3.04255 3.05776 3.08826 3.10083 3.10871 3.11337 3.12776 3.16138 3.16333 3.16898 3.20202 3.26929 3.28249 3.29479 3.30747 3.32618 3.33954 3.41565 3.62544 3.64627 3.68048 3.69060 3.71824 3.75159 3.78293 3.79597 3.80508 3.81200 3.82163 3.84087 3.85234 3.87621 3.88398 3.88707 3.90553 3.90832 3.92176 3.96174 3.98031 4.07799 4.24667 4.26418 4.37461 4.64342 4.65697 4.95781 4.96336 4.97356 4.98703 5.04373 5.08991 5.33346 5.35371 5.39147 5.41419 5.43581 5.49973 5.61132 5.61893 5.62832 5.64488 5.66934 5.67853 6.30745 6.32795 6.34538 6.37925 6.41795 6.45533 6.46666 6.62651 6.65733 14.55330 49.85859 49.87325 49.88597 49.90561 49.91660 49.95120 66.82323 66.84118 66.85126 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 0.932370 -0.250972 -0.414329 -0.430499 -0.834773 0.479457 0.510939 0.329765 0.320145 0.267902 -0.620747 0.322985 -0.622946 0.370244 0.336225 0.274974 -0.763899 0.411559 -0.681404 0.300965 -0.565139 0.327177 -0.00000 -5.2700 -1.5136 -0.6945 5.5269 -63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230 -3.9636 13.7530 -9.7894 -4.1435 1.1716 -5.9230 -71.6474 -48.0252 -7.0763 -3.6532 5.9675 -0.4552 11.1550 6.0665 -12.2442 7.6951 -928.0904 -583.1799 -459.5718 -70.6048 7.0578 20.0188 -81.3587 -4.7272 -10.4967 -315.2779 -263.6616 -207.2818 -10.2370 5.4652 -15.8091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5555405 RMSD=1.953e-09 PG=C01 [X(B1F3H12O6)] 0 1.5767506334 0.2857204169 0.2020322718 0 2.900543615 0.0085480439 0.3503609985 0 0.8454199881 0.0048258742 1.3790827993 0 1.3226673139 1.611762728 -0.2086711775 0 1.007157141 -0.6012499561 -0.9170431453 0 0.7327038349 -1.5128746177 -0.5940424816 0 0.184987258 -0.2150779691 -1.3733825991 0 -1.3929195066 3.4966841742 -0.4346312337 0 -3.3807901492 -1.821084285 0.0905191396 0 -0.9446367733 0.3726481417 1.790447849 0 -1.2347332059 0.2241212208 -1.9040260938 0 -1.8712312418 -0.37264009 -1.4698257797 0 -0.0862092331 -2.8211674132 -0.0923493262 0 -1.0106639149 -2.5135558349 0.0187019259 0 -1.4274945886 1.1141849497 -1.5599900201 0 0.1922644247 -3.1844360863 0.7543009575 0 -2.4928029739 -1.4649760343 -0.0113881806 0 -2.3783854758 -0.7406008827 0.6654253781 0 -1.2082435375 2.5598452076 -0.3162381686 0 -0.2399240634 2.4651240782 -0.2352635307 0 -1.8808829617 0.5437763317 1.5956830535 0 -1.8603441293 1.3678793019 1.0795719102 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:1.5768,.2857,.202;2.9005,.0085,.3504;.8454,.0048,1.3791;1.3227,1.6118,-.2087;1.0072,-.6012,-.917;.7327,-1.5129,-.594;.185,-.2151,-1.3734;-1.3929,3.4967,-.4346;-3.3808,-1.8211,.0905;-.9446,.3726,1.7904;-1.2347,.2241,-1.904;-1.8712,-.3726,-1.4698;-.0862,-2.8212,-.0923;-1.0107,-2.5136,.0187;-1.4275,1.1142,-1.56;.1923,-3.1844,.7543;-2.4928,-1.465,-.0114;-2.3784,-.7406,.6654;-1.2082,2.5598,-.3162;-.2399,2.4651,-.2353;-1.8809,.5438,1.5957;-1.8603,1.3679,1.0796; 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 CONF1 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 46 697.1372676612 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) -0.0237558906 0.000000 1.360608 0.000000 1.413929 2.298220 0.000000 1.411249 2.317867 2.308890 0.000000 1.537362 2.358618 2.380269 2.344944 0.000000 2.140349 2.811788 2.491855 3.203112 1.005343 0.000000 2.160957 3.224213 2.839119 2.447083 1.016532 1.609857 0.000000 4.419793 5.587229 4.526897 3.313367 4.773484 5.444205 4.141041 0.000000 5.387789 6.547536 4.780711 5.830649 4.664468 4.181441 4.175767 5.701410 0.000000 2.981277 4.122115 1.873184 3.266887 3.476850 3.471954 3.410469 3.861546 3.692839 0.000000 3.513363 4.714790 3.892805 3.367503 2.584849 2.933261 1.578000 3.590796 3.573043 3.708821 0.000000 3.888075 5.121349 3.954612 3.966025 2.939890 2.974493 2.064500 4.033867 2.609873 3.470363 0.974568 0.000000 3.536219 4.138112 3.319531 4.652884 2.608372 1.622943 2.916555 6.460642 3.447879 3.805559 3.724925 3.328518 0.000000 3.816316 4.665678 3.411441 4.744933 2.933280 2.101464 2.941170 6.039422 2.470258 3.387273 3.352904 2.745872 0.980599 0.000000 3.580023 4.858373 3.877495 3.104358 3.046904 3.535669 2.098061 2.635134 3.892987 3.465323 0.973515 1.554246 4.409083 3.978256 0.000000 3.776743 4.206316 3.314869 5.020822 3.182812 2.214548 3.652968 6.968769 3.881501 3.875435 4.552064 4.136539 0.962460 1.561481 5.143705 0.000000 4.435285 5.602707 3.903519 4.905411 3.716982 3.278060 3.253895 5.099701 0.962143 3.003380 2.831584 1.925250 2.763603 1.815809 3.191414 3.279087 0.000000 4.112319 5.341122 3.384950 4.471627 3.739722 3.444059 3.317196 4.487299 1.582017 2.135564 2.973333 2.225286 3.187013 2.330726 3.049081 3.548023 0.997942 0.000000 3.632691 4.882172 3.690497 2.704800 3.906596 4.520122 3.280068 0.962179 4.906929 3.048187 2.824425 3.220215 5.501307 5.088283 1.919615 6.008681 4.235825 3.636735 0.000000 2.870773 4.029920 3.136424 1.780625 3.379746 4.110864 2.942677 1.559892 5.323792 2.996428 2.965891 3.498316 5.290457 5.044382 2.233889 5.751831 4.535556 3.957389 0.976305 0.000000 3.736855 4.969843 2.787492 3.828710 3.995704 3.981902 3.695813 3.616621 3.179278 0.971481 3.573185 3.199571 4.170510 3.548441 3.238703 4.348038 2.644279 1.662081 2.858745 3.120367 0.000000 3.708742 5.004556 3.044467 3.442472 4.010799 4.221804 3.564564 2.653885 3.668715 1.527858 3.255984 3.086901 4.697772 4.112535 2.686821 5.004256 3.100849 2.210333 1.947897 2.357647 0.972594 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:1.6741,.1688,-.1105;2.8901,.7756,-.1767;.9544,.2994,-1.3206;1.7444,-1.1927,.2544;.8438,.8421,.9943;.3635,1.6664,.6773;.1248,.2448,1.3941;-.4126,-3.7077,.2817;-3.6548,.9537,-.2335;-.6614,-.492,-1.8417;-1.1617,-.5569,1.8326;-1.9064,-.1241,1.3767;-.7344,2.7438,.1599;-1.5441,2.2176,-.0107;-1.1053,-1.4536,1.4578;-.5157,3.1963,-.6609;-2.7117,.8292,-.0893;-2.3842,.1823,-.775;-.4657,-2.7508,.1956;.4497,-2.4124,.1722;-1.5321,-.9004,-1.7047;-1.3289,-1.7111,-1.2073; 0.9518642 0.7691198 0.5886770 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= 4.32D-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 -783.560419122698 -783.597134476261 -0.036715353563 -783.597330665654 -0.000196189394 -783.597607402052 -0.000276736398 -783.597623436522 -0.000016034470 -783.597624557391 -0.000001120868 -783.597624674547 -0.000000117156 -783.597624685870 -0.000000011323 -783.597624685994 -0.000000000124 -783.597624686082 -0.000000000088 -783.597624686 10 7.810501339850e+02 -3.253466773830e+03 9.917055033879e+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. PT1505.200S Fri Sep 30 01:38:47 2022 -24.65747 -24.65094 -24.63632 -19.17897 -19.16816 -19.16007 -19.15787 -19.14881 -19.14099 -6.86295 -1.20651 -1.16660 -1.15795 -1.07987 -1.05765 -1.05169 -1.04272 -1.03335 -1.02498 -0.59950 -0.59230 -0.58552 -0.57631 -0.56822 -0.55625 -0.55226 -0.52981 -0.50911 -0.50228 -0.46012 -0.44896 -0.44081 -0.43114 -0.42722 -0.41689 -0.41254 -0.40219 -0.39734 -0.38690 -0.37648 -0.37231 -0.36319 -0.35943 -0.35237 -0.34587 -0.33798 -0.02350 -0.00071 0.01974 0.03834 0.04557 0.06132 0.07013 0.08265 0.09370 0.10147 0.11013 0.12879 0.13412 0.14036 0.14259 0.14473 0.15437 0.15742 0.16157 0.17296 0.18887 0.19418 0.19688 0.20434 0.21157 0.21411 0.21794 0.23014 0.23136 0.23834 0.24535 0.24752 0.25399 0.25929 0.26821 0.27566 0.27938 0.28066 0.28664 0.29282 0.30391 0.31059 0.32546 0.33611 0.34438 0.35145 0.36089 0.37660 0.39678 0.39955 0.41157 0.41544 0.41908 0.43776 0.45007 0.45766 0.46232 0.47497 0.48085 0.49899 0.50426 0.51202 0.51212 0.52005 0.53327 0.54778 0.55784 0.56827 0.58185 0.58577 0.60384 0.61059 0.62460 0.63214 0.64545 0.65881 0.67021 0.68035 0.68538 0.70025 0.70565 0.72535 0.73628 0.74666 0.76814 0.77123 0.78223 0.80163 0.80920 0.81919 0.84301 0.84925 0.85764 0.86426 0.87989 0.89427 0.90870 0.92836 0.93817 0.94684 0.95390 0.96224 0.97251 0.97552 0.98474 0.99081 0.99812 1.00340 1.01790 1.02470 1.03463 1.04428 1.05596 1.07044 1.07376 1.08753 1.09512 1.11099 1.11865 1.12322 1.13269 1.14716 1.15398 1.18717 1.19555 1.19877 1.21398 1.22458 1.23198 1.25040 1.25192 1.26220 1.27417 1.27626 1.28144 1.30264 1.30941 1.31778 1.32223 1.34211 1.34853 1.35368 1.36089 1.37344 1.38105 1.38601 1.39466 1.40135 1.42690 1.43422 1.44113 1.45180 1.46394 1.48619 1.49750 1.50988 1.51792 1.52623 1.53747 1.54670 1.56231 1.57559 1.57597 1.60068 1.61174 1.61886 1.63145 1.64631 1.66422 1.68225 1.70435 1.72477 1.75349 1.78399 1.79362 1.81845 1.82909 1.84716 1.86688 1.90706 1.91343 1.92118 1.96634 1.99746 2.02411 2.05159 2.05924 2.07454 2.09212 2.10621 2.14455 2.20643 2.20861 2.24701 2.26401 2.30938 2.33609 2.36440 2.41303 2.50361 2.57117 2.59518 2.61343 2.66383 2.67999 2.69458 2.73794 2.75448 2.77106 2.78085 2.80092 2.82067 2.85300 2.86052 2.94534 3.00662 3.02241 3.03691 3.06837 3.12370 3.15124 3.17423 3.18807 3.20076 3.23674 3.25176 3.28307 3.29238 3.31723 3.32871 3.34593 3.36132 3.37179 3.39641 3.40429 3.42427 3.43791 3.44012 3.44545 3.45036 3.47221 3.47811 3.49114 3.49607 3.52605 3.54450 3.56179 3.59274 3.63399 3.64973 3.74842 3.75819 3.78483 3.80680 3.85753 3.88218 3.99322 4.01231 4.01679 4.05286 4.09635 4.11369 4.12512 4.14490 4.15584 4.19936 4.21357 4.22790 4.26916 4.30281 4.31813 4.33925 4.35928 4.36828 4.38569 4.60506 4.61055 4.62300 4.65018 4.65957 4.67170 4.67745 4.68541 4.70446 4.71252 4.72394 4.73107 4.74479 4.75362 4.77216 4.78288 4.80613 4.82567 4.84878 4.85467 4.87140 4.89935 4.93574 4.94844 4.97299 4.99125 5.02802 5.04113 5.06094 5.07284 5.07973 5.08880 5.10545 5.13195 5.14655 5.15370 5.17549 5.19291 5.21284 5.23035 5.24315 5.25289 5.26589 5.28046 5.28782 5.31136 5.31271 5.33039 5.34166 5.35239 5.37146 5.38547 5.41218 5.42363 5.43950 5.44825 5.46072 5.47966 5.49188 5.51312 5.53960 5.55896 5.57647 5.58104 5.58739 5.61390 5.62000 5.63650 5.66835 5.70912 5.73356 5.74144 5.74868 5.75184 5.75948 5.81410 5.82426 5.84829 5.91491 6.08559 6.42615 6.43710 6.50050 6.51648 6.52214 6.57719 6.64338 6.64546 6.65425 6.65886 6.66999 6.72028 6.72472 6.77808 6.81852 6.82326 6.88425 6.88850 6.90703 6.92946 6.93119 6.97037 6.97481 6.99083 6.99675 7.00556 7.00896 7.02826 7.05767 7.07661 7.13432 7.15003 7.17316 7.24750 7.33320 7.35995 7.43362 7.48012 7.49505 7.63733 8.00649 8.03262 14.32176 14.33362 14.36284 14.37734 14.38567 14.39389 14.39865 14.40638 14.41640 14.42492 14.43478 14.43775 14.45191 14.45677 14.47549 14.48592 14.48807 14.56097 14.64406 14.65516 14.66291 14.66826 14.68419 14.77129 14.97629 15.01555 15.03076 15.04127 15.05202 15.07819 16.01140 19.33851 19.34522 19.35860 19.36482 19.37036 19.39138 19.40723 19.41745 19.44592 19.45608 19.52134 19.58157 19.59652 19.63130 19.65429 49.98695 49.98874 50.01256 50.03367 50.05338 50.08911 66.99495 67.06082 67.09721 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 1.082251 -0.385758 -0.402865 -0.377903 -0.932865 0.511301 0.540743 0.279901 0.272067 0.294369 -0.617691 0.309414 -0.649367 0.398623 0.297843 0.234654 -0.743649 0.468534 -0.618969 0.338600 -0.598094 0.298862 -0.00000 -5.1768 -1.3786 -0.5427 5.3847 -62.6081 -45.2950 -67.9410 -3.9591 1.1468 -5.5510 -3.9934 13.3197 -9.3263 -3.9591 1.1468 -5.5510 -69.6898 -45.7473 -6.4186 -3.8360 5.5113 -0.5172 10.4999 6.0402 -11.2875 7.0591 -925.6757 -583.7430 -452.4350 -70.1629 7.3754 21.2840 -77.5682 -4.5207 -10.2773 -314.1692 -261.0133 -206.4672 -8.8886 4.8373 -14.8094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-049 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5976247 RMSD=3.484e-09 Dipole=-2.1164191,0.0132522,0.092691 Quadrupole=-3.6224544,10.3166092,-6.6941548,-0.3223665,0.4125538,-4.6310145 PG=C01 [X(B1F3H12O6)] 0 1.5767506334 0.2857204169 0.2020322718 0 2.900543615 0.0085480439 0.3503609985 0 0.8454199881 0.0048258742 1.3790827993 0 1.3226673139 1.611762728 -0.2086711775 0 1.007157141 -0.6012499561 -0.9170431453 0 0.7327038349 -1.5128746177 -0.5940424816 0 0.184987258 -0.2150779691 -1.3733825991 0 -1.3929195066 3.4966841742 -0.4346312337 0 -3.3807901492 -1.821084285 0.0905191396 0 -0.9446367733 0.3726481417 1.790447849 0 -1.2347332059 0.2241212208 -1.9040260938 0 -1.8712312418 -0.37264009 -1.4698257797 0 -0.0862092331 -2.8211674132 -0.0923493262 0 -1.0106639149 -2.5135558349 0.0187019259 0 -1.4274945886 1.1141849497 -1.5599900201 0 0.1922644247 -3.1844360863 0.7543009575 0 -2.4928029739 -1.4649760343 -0.0113881806 0 -2.3783854758 -0.7406008827 0.6654253781 0 -1.2082435375 2.5598452076 -0.3162381686 0 -0.2399240634 2.4651240782 -0.2352635307 0 -1.8808829617 0.5437763317 1.5956830535 0 -1.8603441293 1.3678793019 1.0795719102