Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF24 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0505,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9313;.2564,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7768,2.1185;-2.9796,-.2578,2.0338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212259/Gau-23605.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212259/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF24/ #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 CONF24 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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3843 1.4053 1.388 1.5064 1.0621 1.0151 1.4073 1.5499 0.9598 0.9597 0.9664 0.9598 0.986 0.982 0.9813 1.7876 1.7149 1.7811 0.9642 0.9669 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 109.8043 111.8117 107.6895 109.6499 109.6917 108.1429 114.7706 116.0293 111.7093 112.9131 104.7576 106.253 105.3092 104.879 105.2718 161.2425 162.6011 111.2714 104.9207 97.7377 111.9869 104.783 98.7541 98.7735 105.4242 113.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 20 1 10 20 1 -1 -1 -1 -2 -2 -2 175.4263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0189 166.2887 184.1675 180.9973 176.1886 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 55.8599 -171.3967 -63.6028 69.1406 176.8514 -50.4051 123.9644 9.3446 -102.5129 142.8673 -62.8104 46.8957 163.2477 -87.0462 -88.1639 19.5585 155.1633 -97.1143 37.4849 -73.0461 -25.8354 85.0028 87.2705 -22.104 109.3746 6.5605 117.697 -111.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 675.8514809019 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= 2.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00119 0.00152 0.00353 0.00450 0.00672 0.01052 0.01296 0.01764 0.02065 0.02305 0.02479 0.02854 0.03156 0.03427 0.03969 0.04419 0.04611 0.04883 0.05660 0.06168 0.06629 0.06858 0.07520 0.07903 0.08849 0.09528 0.10869 0.11530 0.12555 0.12954 0.13938 0.14627 0.15467 0.16026 0.17105 0.18418 0.21841 0.24498 0.25257 0.26985 0.31506 0.32453 0.37598 0.42656 0.47377 0.47994 0.50094 0.50512 0.51661 0.54328 0.54500 0.55261 0.55581 0.55673 0.55723 0.68183 0.72744 1.19466 2.59943 -4.73275802e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63390 2.67420 2.63858 2.85033 1.98709 1.90346 2.73524 3.01244 1.81795 1.81676 1.83655 1.81790 1.86372 1.85343 1.85225 3.41173 3.28223 3.40841 1.83404 1.83773 1.81658 1.92508 1.96162 1.87533 1.91191 1.90443 1.88399 1.99605 2.00219 1.95504 2.07567 1.85289 1.86675 1.83874 1.84091 1.84920 2.73111 2.75607 2.22679 1.85895 1.74756 2.11688 1.85036 1.75104 1.78082 1.86156 2.22920 3.07761 3.04325 2.85773 3.21998 3.18291 3.07491 0.98319 -3.00641 -1.10407 1.18951 3.10263 -0.88697 2.27699 0.18727 -1.71846 2.47501 -1.08628 0.84715 2.89020 -1.45956 -1.75044 0.21105 2.36293 -1.95877 0.33110 -1.61470 -0.39934 1.54494 2.26200 0.16555 2.09644 0.13913 2.27500 -2.13588 -0.00000 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00006 -0.00000 0.00003 -0.00001 0.00007 0.00013 -0.00023 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00004 0.00040 0.00001 -0.00029 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00000 -0.00006 0.00000 -0.00012 0.00017 0.00007 0.00004 0.00017 -0.00007 0.00000 -0.00034 0.00024 0.00064 0.00000 0.00010 0.00003 -0.00005 0.00009 -0.00009 -0.00002 -0.00027 -0.00005 -0.00019 0.00010 -0.00003 0.00010 -0.00015 -0.00013 -0.00037 -0.00014 -0.00038 -0.00009 -0.00032 -0.00008 -0.00027 -0.00034 -0.00054 -0.00014 -0.00010 0.00007 0.00011 0.00035 0.00039 0.00010 0.00014 0.00045 0.00045 0.00109 0.00125 0.00037 -0.00015 0.00052 -0.00125 -0.00157 0.00032 0.00001 -0.00008 0.00005 -0.00001 -0.00004 -0.00002 0.00008 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00013 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00009 -0.00006 0.00006 -0.00001 0.00006 0.00003 0.00000 -0.00010 0.00005 0.00002 0.00003 0.00004 0.00027 0.00003 0.00001 0.00002 0.00002 0.00019 -0.00003 0.00008 -0.00006 0.00003 -0.00016 -0.00007 0.00010 0.00016 0.00006 0.00012 0.00004 0.00010 -0.00008 -0.00006 0.00001 0.00003 -0.00011 -0.00007 -0.00009 -0.00006 -0.00023 -0.00008 -0.00016 -0.00001 -0.00004 -0.00010 0.00007 0.00016 0.00012 0.00002 0.00011 -0.00008 0.00011 -0.00019 -0.00000 -0.00002 0.00005 0.00002 -0.00005 0.00005 0.00020 -0.00019 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00005 0.00003 0.00054 0.00008 -0.00032 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00008 -0.00005 -0.00003 0.00011 0.00013 0.00003 0.00023 -0.00003 0.00001 -0.00043 0.00028 0.00066 0.00004 0.00014 0.00030 -0.00001 0.00010 -0.00007 0.00000 -0.00008 -0.00008 -0.00011 0.00004 0.00001 -0.00007 -0.00022 -0.00004 -0.00022 -0.00009 -0.00026 -0.00004 -0.00022 -0.00015 -0.00034 -0.00033 -0.00051 -0.00025 -0.00017 -0.00003 0.00005 0.00013 0.00031 -0.00005 0.00013 0.00041 0.00034 0.00116 0.00141 0.00049 -0.00013 0.00062 -0.00134 -0.00147 0.00013 2.63390 2.67417 2.63863 2.85035 1.98704 1.90351 2.73545 3.01224 1.81795 1.81676 1.83656 1.81790 1.86371 1.85338 1.85228 3.41227 3.28231 3.40809 1.83404 1.83772 1.81658 1.92510 1.96161 1.87536 1.91189 1.90443 1.88396 1.99597 2.00213 1.95501 2.07578 1.85302 1.86678 1.83898 1.84088 1.84921 2.73068 2.75635 2.22745 1.85898 1.74770 2.11718 1.85035 1.75113 1.78074 1.86156 2.22912 3.07753 3.04314 2.85776 3.21998 3.18285 3.07469 0.98315 -3.00663 -1.10416 1.18925 3.10259 -0.88719 2.27684 0.18694 -1.71879 2.47450 -1.08653 0.84697 2.89017 -1.45951 -1.75031 0.21135 2.36288 -1.95863 0.33150 -1.61436 -0.39818 1.54635 2.26249 0.16542 2.09707 0.13779 2.27354 -2.13574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001472 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.346092e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3938 1.4151 1.3963 1.5083 1.0515 1.0073 1.4474 1.5941 0.962 0.9614 0.9719 0.962 0.9862 0.9808 0.9802 1.8054 1.7369 1.8037 0.9705 0.9725 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 110.2992 112.3926 107.4483 109.5445 109.1156 107.9445 114.3653 114.7168 112.0153 118.9274 106.1627 106.9569 105.3523 105.4766 105.9515 156.4811 157.9111 127.5854 106.5098 100.1276 121.2881 106.0178 100.327 102.0333 106.6595 127.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 15 6 7 13 11 19 13 11 10 20 1 10 20 -1 -1 -1 -2 -2 176.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.3652 163.7357 184.4911 182.3675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 56.3327 -172.2548 -63.2587 68.1538 177.7676 -50.8199 130.462 10.73 -98.4603 141.8077 -62.2393 48.5379 165.5962 -83.6266 -100.2928 12.0921 135.3861 -112.229 18.9704 -92.5158 -22.8802 88.5187 129.6029 9.4855 120.1174 7.9714 130.3481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0214046083 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:.8302,.2954,.2429;1.5374,-.7219,.8603;-.0544,.8857,1.1614;1.6735,1.2648,-.2822;.0506,-.3134,-.8933;-.5942,-1.1099,-.6141;-.4096,.3406,-1.5185;-.1897,3.876,-.5922;.5511,-3.6443,1.9641;-1.4521,-.1435,2.0385;-1.0647,1.4212,-2.416;-.8202,1.3377,-3.3403;-1.3888,-2.1546,-.1065;-.7537,-2.8193,.2384;-.6794,2.2737,-2.1045;-1.8244,-1.7769,.6876;.6829,-3.5421,1.0191;1.2732,-2.7847,.9312;.2563,3.4991,-1.3539;.9545,2.9436,-.9811;-2.1777,-.7767,2.1185;-2.9796,-.2578,2.0338; 0.000000 1.384273 0.000000 1.405297 2.282379 0.000000 1.388026 2.295791 2.283273 0.000000 1.506379 2.335087 2.381315 2.344771 0.000000 2.176671 2.620716 2.725115 3.300234 1.062090 0.000000 2.154416 3.252444 2.757791 2.592636 1.015054 1.719281 0.000000 3.815514 5.121800 3.469131 3.222662 4.207020 5.002274 3.661337 0.000000 4.308329 3.275966 4.640306 5.514080 4.417050 3.792393 5.378768 7.977351 0.000000 2.936950 3.264968 1.944731 4.139797 3.298809 2.950632 3.738145 4.966915 4.034113 0.000000 3.453620 4.700826 3.755681 3.474914 2.563436 3.142379 1.549948 3.180844 6.888799 4.737190 0.000000 4.080378 5.238843 4.588732 3.946623 3.077738 3.670730 2.117046 3.793752 7.405295 5.614754 0.959785 0.000000 3.323855 3.398544 3.554097 4.593506 2.465882 1.407251 3.029575 6.167735 3.204708 2.941037 4.269035 4.793419 0.000000 3.494237 3.167810 3.881774 4.779317 2.864798 1.916849 3.631816 6.770122 2.315411 3.299722 5.012424 5.485683 0.981963 0.000000 3.420943 4.762136 3.603243 3.142418 2.948378 3.698266 2.037916 2.257055 7.286344 4.858452 0.985993 1.556628 4.909638 5.606548 0.000000 3.396862 3.527718 3.232133 4.735736 2.855920 1.911183 3.369301 6.022000 3.280244 2.152109 4.520712 5.189722 0.981346 1.560428 5.051111 0.000000 3.917900 2.951069 4.491020 5.077438 3.805416 3.195877 4.765263 7.640976 0.959655 4.140966 6.283909 6.713856 2.735687 1.787593 6.740590 3.084208 0.000000 3.186992 2.080880 3.909958 4.246304 3.306223 2.946226 4.312828 6.987513 1.525524 3.953384 5.861676 6.294678 2.925793 2.142290 6.214166 3.266545 0.964245 0.000000 3.625294 4.935620 3.640462 2.854606 3.845709 4.744818 3.232138 0.959776 7.881899 5.262653 2.681570 3.126722 6.018814 6.593753 1.714851 6.027661 7.442483 6.763270 0.000000 2.920016 4.143190 3.137346 1.955415 3.381196 4.354702 2.987464 1.526343 7.227530 4.943628 2.907488 3.360666 5.678608 6.133148 2.092939 5.726166 6.792469 6.047447 0.966932 0.000000 3.703354 3.922832 2.861490 4.976213 3.774974 3.175750 4.195523 5.739996 3.961493 0.966432 5.160516 6.009354 2.733386 3.120035 5.420661 1.781144 4.127811 4.165386 6.022011 5.767027 0.000000 4.245894 4.689991 3.259607 5.415966 4.213357 3.664337 4.425133 5.636218 4.892780 1.531786 5.127001 6.007477 3.272518 3.839206 5.368849 2.335445 5.022932 5.068253 6.005121 5.900404 0.958877 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:.2623,-.8763,.2577;-.8581,-1.6893,.2642;.2877,-.0913,1.423;1.4344,-1.6141,.1662;.1737,.0155,-.9532;-.7156,.5927,-1.0166;.9978,.5716,-1.158;3.7238,.3631,1.2772;-4.036,-.949,-.0268;-1.1468,1.1509,1.8485;2.3067,1.3695,-1.3867;2.6764,1.2379,-2.2626;-1.942,1.2818,-.98;-2.6322,.5862,-1.0434;2.953,.9789,-.7528;-2.0086,1.6293,-.0647;-3.5023,-.9599,-.8243;-2.7399,-1.5081,-.6054;3.7772,.0013,.3899;3.1765,-.7564,.3958;-1.8077,1.8386,1.6927;-1.38,2.6624,1.9333; 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0.000000 1.393801 0.000000 1.415125 2.305168 0.000000 1.396275 2.318409 2.296562 0.000000 1.508327 2.340613 2.382352 2.349969 0.000000 2.165504 2.615966 2.709140 3.294357 1.051523 0.000000 2.135457 3.244487 2.727741 2.575680 1.007268 1.707149 0.000000 3.948588 5.237985 3.594640 3.279943 4.412588 5.209234 3.879082 0.000000 4.476476 3.359578 4.967188 5.621066 4.545757 3.976169 5.518538 8.369846 0.000000 2.896225 3.299581 1.856753 4.080090 3.247576 2.920668 3.626914 4.986834 4.642897 0.000000 3.440062 4.713044 3.693269 3.442270 2.597906 3.177124 1.594112 3.323842 7.091223 4.568564 0.000000 4.165333 5.364769 4.590587 4.025203 3.197222 3.771402 2.224894 3.914014 7.650222 5.483411 0.961991 0.000000 3.349146 3.416354 3.566866 4.627626 2.495897 1.447429 3.057295 6.418301 3.456185 2.973154 4.338554 4.907998 0.000000 3.514844 3.180557 3.890656 4.812049 2.891489 1.951591 3.655630 6.994284 2.510206 3.363118 5.083279 5.627358 0.980792 0.000000 3.412635 4.772293 3.548568 3.111392 2.992244 3.734459 2.095027 2.382811 7.493241 4.687058 0.986237 1.565727 4.980414 5.673010 0.000000 3.446597 3.577377 3.268156 4.790212 2.898018 1.952675 3.395155 6.275805 3.695550 2.220036 4.561526 5.258269 0.980167 1.565593 5.101883 0.000000 3.788104 2.802014 4.423909 4.933672 3.674523 3.111640 4.638035 7.688400 0.961388 4.262401 6.212575 6.732500 2.732899 1.805411 6.653726 3.147908 0.000000 3.021591 1.886714 3.746958 4.095771 3.204912 2.885050 4.209253 6.963851 1.548066 3.917868 5.800244 6.362189 2.931927 2.194917 6.120572 3.270954 0.970531 0.000000 3.562588 4.873098 3.549057 2.763643 3.852414 4.740190 3.263460 0.962017 8.019068 5.061702 2.696446 3.184437 6.050475 6.606371 1.736884 6.052305 7.274364 6.561083 0.000000 2.812513 4.037651 2.980242 1.849620 3.361389 4.308282 3.000666 1.545154 7.282445 4.685377 2.934393 3.491068 5.656860 6.094065 2.137308 5.691040 6.568189 5.795447 0.972484 0.000000 3.655792 3.909782 2.785245 4.923310 3.730828 3.144835 4.117347 5.830325 4.541317 0.971861 5.054254 5.925001 2.736809 3.138212 5.315043 1.803652 4.230532 4.104334 5.885425 5.560584 0.000000 4.362673 4.775792 3.319357 5.529881 4.400975 3.860883 4.613717 5.920522 5.465119 1.550567 5.295035 6.176574 3.459364 3.977822 5.520687 2.509772 5.172103 5.064603 6.089821 5.897243 0.961291 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:.2395,-.8426,.2925;-.8963,-1.6436,.3975;.316,.0471,1.3903;1.4145,-1.593,.2165;.1142,-.0452,-.9817;-.7617,.533,-1.0473;.9349,.4833,-1.2302;3.9012,.2736,1.2607;-4.183,-1.3143,-.2154;-.9399,1.3675,1.746;2.2986,1.2717,-1.475;2.7108,1.23,-2.3432;-2.0163,1.2544,-1.0232;-2.7124,.5639,-.9969;2.948,.9036,-.8303;-2.0453,1.6996,-.1504;-3.4015,-1.0825,-.7251;-2.6494,-1.5122,-.2874;3.7169,-.0734,.3825;3.043,-.7641,.5029;-1.6573,2.003,1.5846;-1.388,2.8316,1.9909; 1.1489751 0.5522644 0.5059825 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= 2.24D-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 3.75688306e-01 1.00157975e+00 4.12952389e-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 0.000771088 -0.001302145 -0.002407107 0.002487283 -0.008843879 0.002501694 -0.007359141 0.002310431 0.004062891 0.002553903 0.006949424 -0.004830616 -0.002232284 -0.000588830 -0.001958005 0.002241003 0.002752493 -0.000239355 0.001934919 -0.001973523 0.002795930 -0.001117632 0.002697233 0.002598135 0.000257061 -0.001356700 0.003505807 0.004244589 0.004290911 -0.000444096 -0.001106055 -0.000905651 0.000569216 -0.000444880 0.000150999 -0.003431534 -0.001286244 -0.001559789 -0.000671703 -0.000375232 -0.001518106 0.000176435 0.000389630 0.002041098 -0.000454804 -0.000852176 -0.000750968 0.000954941 -0.002493077 -0.001610363 -0.002829328 0.003565737 0.004893254 0.000115171 -0.001805697 -0.000458522 -0.002647438 0.004154492 -0.003017095 0.002657417 -0.000092804 -0.004168739 -0.001140511 -0.003434482 0.001968467 0.001116858 0.008843879 0.002799814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549730973109 -783.549731198323 -0.000000225214 -783.549731197323 0.000000001000 -783.549731202007 -0.000000004684 -783.549731202087 -0.000000000080 -783.549731202098 -0.000000000011 -783.549731202 6 7.811829299041e+02 -3.213680517991e+03 9.718541458406e+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) PT14218.500S Fri Sep 30 01:41:06 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 0.911765 -0.385415 -0.404877 -0.373818 -0.908279 0.569291 0.531111 0.264282 0.262646 0.295245 -0.688818 0.282860 -0.742358 0.402575 0.412300 0.384522 -0.550460 0.301332 -0.560933 0.298201 -0.571080 0.269910 -0.00000 -24.65717 -24.65584 -24.65581 -19.17287 -19.15296 -19.15069 -19.14637 -19.14318 -19.13774 -6.87787 -1.21476 -1.17312 -1.16893 -1.07426 -1.04754 -1.03995 -1.03406 -1.03264 -1.02010 -0.60376 -0.59886 -0.57229 -0.56688 -0.56386 -0.55875 -0.54696 -0.53450 -0.51468 -0.50778 -0.45462 -0.44456 -0.43353 -0.42461 -0.41870 -0.41743 -0.40966 -0.40349 -0.39697 -0.38787 -0.38199 -0.37066 -0.35376 -0.34522 -0.34336 -0.33891 -0.33142 -0.01603 0.00266 0.01899 0.02566 0.05239 0.06359 0.08039 0.09379 0.09783 0.11330 0.11704 0.12845 0.13202 0.14256 0.15144 0.15434 0.15672 0.16233 0.16440 0.17452 0.18041 0.18933 0.19314 0.19770 0.20349 0.20991 0.22807 0.23359 0.23631 0.24697 0.25165 0.25658 0.26061 0.27269 0.28111 0.28691 0.29174 0.29653 0.30145 0.31000 0.31446 0.32136 0.33836 0.34182 0.35366 0.35759 0.37137 0.37937 0.38656 0.40551 0.42098 0.43296 0.46517 0.47333 0.48322 0.49075 0.49296 0.50624 0.51111 0.53261 0.53948 0.54727 0.55600 0.56451 0.58052 0.59684 0.62726 0.63330 0.63607 0.66627 0.68395 0.76664 0.90682 0.92750 0.93577 0.93912 0.96780 0.97548 0.97696 0.98546 0.99776 1.00316 1.01811 1.01896 1.03773 1.05844 1.06342 1.06944 1.07889 1.09366 1.10466 1.18077 1.21807 1.22064 1.23106 1.25325 1.26680 1.27600 1.28075 1.30223 1.32504 1.32738 1.33580 1.34443 1.35283 1.36822 1.37957 1.38906 1.39282 1.40286 1.41173 1.42720 1.44113 1.45440 1.46478 1.48121 1.49133 1.52317 1.54647 1.56026 1.56713 1.59294 1.60509 1.61863 1.62853 1.67534 1.71206 1.72102 1.73840 1.74667 1.76306 1.81837 1.87752 1.94166 1.96534 1.99074 2.00115 2.00343 2.03082 2.05725 2.07412 2.19443 2.20166 2.23031 2.25316 2.26877 2.27303 2.29251 2.30942 2.35990 2.40229 2.41386 2.45308 2.47642 2.50689 2.52344 2.64878 2.64928 2.66711 2.68262 2.71905 2.75263 2.83106 2.86811 3.07363 3.07509 3.10111 3.10291 3.10619 3.13301 3.16419 3.17763 3.19494 3.20291 3.23220 3.26088 3.27986 3.29362 3.29923 3.30357 3.32334 3.44653 3.60077 3.65956 3.69446 3.69691 3.70759 3.76910 3.78464 3.79847 3.80604 3.81254 3.83098 3.84049 3.86342 3.87346 3.88216 3.88919 3.89074 3.89949 3.91838 3.95217 3.97115 4.07786 4.23649 4.25504 4.38270 4.63867 4.66595 4.95381 4.95986 4.96887 4.97964 5.00473 5.06404 5.33056 5.35308 5.36102 5.36513 5.37872 5.51769 5.60429 5.61982 5.63570 5.63640 5.65181 5.79227 6.29972 6.32473 6.37199 6.40307 6.43429 6.44985 6.49560 6.63200 6.68903 14.53800 49.84625 49.85659 49.86795 49.87823 49.91598 49.95246 66.82033 66.83579 66.84162 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 0.913922 -0.380599 -0.393439 -0.364746 -0.871691 0.558508 0.525615 0.270465 0.278784 0.289390 -0.684639 0.285738 -0.710924 0.387966 0.407370 0.376924 -0.589227 0.296741 -0.583558 0.297264 -0.591882 0.282018 -0.00000 3.03395344e-01 9.30568980e-01 4.74691574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7712 2.3653 1.2065 2.7649 -50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884 5.4358 -4.9686 -0.4673 6.6182 -4.0940 3.3884 -28.7593 15.7573 -0.1106 -10.1200 -8.2533 18.9666 37.7231 13.8183 22.1730 -2.4534 -1467.4561 -539.2915 -379.6546 146.7990 -2.1588 -16.7173 63.2900 -45.6332 3.1692 -363.2809 -303.0348 -142.0133 -28.0396 -27.0471 15.3639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497312 4.793E-9 1.305E-5 -4.2380761,1.3035978,2.9344783,-4.9518058,-0.778997,-3.9508089 C01 [X(B1F3H12O6)] -0.9203033 0.5382694 0.2159801 -0.000052475 -0.000003149 0.000024129 0.000003290 0.000009358 0.000000630 0.000030963 -0.000014288 -0.000021102 0.000015208 0.000007822 -0.000004256 -0.000019431 -0.000012609 -0.000014334 0.000013146 0.000012642 -0.000003827 0.000013252 0.000000799 0.000017318 0.000010311 -0.000001026 -0.000005352 -0.000001895 -0.000000358 -0.000009356 -0.000008726 -0.000011267 0.000002220 0.000004672 0.000019885 -0.000002683 0.000001146 -0.000002993 0.000006910 0.000003642 0.000000442 0.000006725 -0.000024836 -0.000011556 -0.000010545 -0.000007182 -0.000018333 -0.000010639 0.000019666 0.000003250 0.000007557 0.000011446 0.000014390 0.000019017 -0.000001359 -0.000010967 -0.000006829 -0.000006836 0.000003128 0.000014018 -0.000006965 0.000006634 -0.000005102 -0.000002938 0.000013830 -0.000002679 0.000005901 -0.000005634 -0.000001818 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:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; Gaussian 16 GINC-CIBELES2-049 LAMSABHI Optimization 6Agua-BF3 CONF24 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:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; Optimization 6Agua-BF3 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3938 1.4151 1.3963 1.5083 1.0515 1.0073 1.4474 1.5941 0.962 0.9614 0.9719 0.962 0.9862 0.9808 0.9802 1.8054 1.7369 1.8037 0.9705 0.9725 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 15 20 20 16 22 22 110.2992 112.3926 107.4483 109.5445 109.1156 107.9445 114.3653 114.7168 112.0153 118.9274 106.1627 106.9569 105.3523 105.4766 105.9515 156.4811 157.9111 127.5854 106.5098 100.1276 121.2881 106.0178 100.327 102.0333 106.6595 127.7239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 15 6 7 15 13 11 19 13 11 19 10 20 1 10 20 1 -1 -1 -1 -2 -2 -2 176.3341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3652 163.7357 184.4911 182.3675 176.1791 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 56.3327 -172.2548 -63.2587 68.1538 177.7676 -50.8199 130.462 10.73 -98.4603 141.8077 -62.2393 48.5379 165.5962 -83.6266 -100.2928 12.0921 135.3861 -112.229 18.9704 -92.5158 -22.8802 88.5187 129.6029 9.4855 120.1174 7.9714 130.3481 -122.3767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00055 0.00074 0.00175 0.00230 0.00312 0.00354 0.00465 0.00582 0.00773 0.01128 0.01173 0.01303 0.01503 0.01702 0.01978 0.02129 0.02244 0.02527 0.02729 0.02822 0.03154 0.03270 0.03325 0.03451 0.04169 0.05220 0.05342 0.05829 0.06377 0.06795 0.08098 0.08195 0.09405 0.09660 0.09923 0.11537 0.12226 0.14814 0.19030 0.20091 0.27870 0.29277 0.30059 0.34337 0.38936 0.39726 0.45824 0.46229 0.47739 0.49199 0.49360 0.50130 0.54031 0.54089 0.54267 0.54309 0.64427 0.98710 1.09463 Angle between quadratic step and forces= 78.19 degrees. 1 2 3 0.00143729 0.00000474 0.00000000 0.00000198 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63390 2.67420 2.63858 2.85033 1.98709 1.90346 2.73524 3.01244 1.81795 1.81676 1.83655 1.81790 1.86372 1.85343 1.85225 3.41173 3.28223 3.40841 1.83404 1.83773 1.81658 1.92508 1.96162 1.87533 1.91191 1.90443 1.88399 1.99605 2.00219 1.95504 2.07567 1.85289 1.86675 1.83874 1.84091 1.84920 2.73111 2.75607 2.22679 1.85895 1.74756 2.11688 1.85036 1.75104 1.78082 1.86156 2.22920 3.07761 3.04325 2.85773 3.21998 3.18291 3.07491 0.98319 -3.00641 -1.10407 1.18951 3.10263 -0.88697 2.27699 0.18727 -1.71846 2.47501 -1.08628 0.84715 2.89020 -1.45956 -1.75044 0.21105 2.36293 -1.95877 0.33110 -1.61470 -0.39934 1.54494 2.26200 0.16555 2.09644 0.13913 2.27500 -2.13588 -0.00000 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00024 0.00011 0.00008 -0.00018 -0.00004 0.00038 0.00014 -0.00003 -0.00003 -0.00004 -0.00001 -0.00009 -0.00011 0.00004 0.00125 0.00038 -0.00079 -0.00004 -0.00002 -0.00001 0.00005 -0.00007 0.00001 0.00004 0.00008 -0.00011 -0.00003 -0.00012 0.00018 -0.00055 0.00018 -0.00005 0.00037 -0.00016 0.00007 -0.00144 0.00117 0.00142 0.00012 0.00038 0.00160 0.00013 -0.00001 -0.00012 0.00000 -0.00102 -0.00014 0.00026 -0.00017 0.00001 -0.00044 -0.00038 0.00028 0.00040 0.00018 0.00029 0.00015 0.00026 -0.00044 -0.00015 -0.00022 0.00007 -0.00144 -0.00130 -0.00135 -0.00121 -0.00118 -0.00043 -0.00046 0.00029 0.00114 0.00114 0.00402 0.00440 0.00106 -0.00042 0.00148 -0.00399 -0.00487 0.00088 -0.00002 -0.00024 0.00011 0.00008 -0.00018 -0.00004 0.00038 0.00014 -0.00003 -0.00003 -0.00004 -0.00001 -0.00009 -0.00011 0.00004 0.00125 0.00038 -0.00079 -0.00004 -0.00002 -0.00001 0.00005 -0.00007 0.00001 0.00004 0.00008 -0.00011 -0.00003 -0.00012 0.00018 -0.00055 0.00018 -0.00005 0.00037 -0.00016 0.00007 -0.00144 0.00117 0.00142 0.00012 0.00038 0.00160 0.00013 -0.00001 -0.00012 0.00000 -0.00102 -0.00014 0.00026 -0.00017 0.00001 -0.00044 -0.00038 0.00028 0.00040 0.00018 0.00029 0.00015 0.00026 -0.00044 -0.00015 -0.00022 0.00007 -0.00144 -0.00130 -0.00135 -0.00121 -0.00118 -0.00043 -0.00046 0.00029 0.00114 0.00114 0.00402 0.00440 0.00106 -0.00042 0.00148 -0.00399 -0.00487 0.00088 2.63389 2.67396 2.63869 2.85040 1.98691 1.90342 2.73563 3.01258 1.81792 1.81673 1.83651 1.81789 1.86363 1.85332 1.85229 3.41298 3.28261 3.40762 1.83400 1.83771 1.81657 1.92513 1.96155 1.87533 1.91195 1.90450 1.88388 1.99602 2.00206 1.95522 2.07513 1.85307 1.86670 1.83911 1.84075 1.84928 2.72967 2.75724 2.22820 1.85907 1.74794 2.11848 1.85049 1.75102 1.78070 1.86156 2.22818 3.07747 3.04350 2.85756 3.21998 3.18247 3.07452 0.98347 -3.00602 -1.10389 1.18980 3.10278 -0.88672 2.27655 0.18712 -1.71868 2.47508 -1.08773 0.84584 2.88885 -1.46077 -1.75162 0.21061 2.36247 -1.95848 0.33224 -1.61357 -0.39531 1.54934 2.26306 0.16513 2.09792 0.13514 2.27013 -2.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.004877 0.001439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.533470e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.1150108875 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) -0.0212998433 0.000000 1.393801 0.000000 1.415125 2.305168 0.000000 1.396275 2.318409 2.296562 0.000000 1.508327 2.340613 2.382352 2.349969 0.000000 2.165504 2.615966 2.709140 3.294357 1.051523 0.000000 2.135457 3.244487 2.727741 2.575680 1.007268 1.707149 0.000000 3.948588 5.237985 3.594640 3.279943 4.412588 5.209234 3.879082 0.000000 4.476476 3.359578 4.967188 5.621066 4.545757 3.976169 5.518538 8.369846 0.000000 2.896225 3.299581 1.856753 4.080090 3.247576 2.920668 3.626914 4.986834 4.642897 0.000000 3.440062 4.713044 3.693269 3.442270 2.597906 3.177124 1.594112 3.323842 7.091223 4.568564 0.000000 4.165333 5.364769 4.590587 4.025203 3.197222 3.771402 2.224894 3.914014 7.650222 5.483411 0.961991 0.000000 3.349146 3.416354 3.566866 4.627626 2.495897 1.447429 3.057295 6.418301 3.456185 2.973154 4.338554 4.907998 0.000000 3.514844 3.180557 3.890656 4.812049 2.891489 1.951591 3.655630 6.994284 2.510206 3.363118 5.083279 5.627358 0.980792 0.000000 3.412635 4.772293 3.548568 3.111392 2.992244 3.734459 2.095027 2.382811 7.493241 4.687058 0.986237 1.565727 4.980414 5.673010 0.000000 3.446597 3.577377 3.268156 4.790212 2.898018 1.952675 3.395155 6.275805 3.695550 2.220036 4.561526 5.258269 0.980167 1.565593 5.101883 0.000000 3.788104 2.802014 4.423909 4.933672 3.674523 3.111640 4.638035 7.688400 0.961388 4.262401 6.212575 6.732500 2.732899 1.805411 6.653726 3.147908 0.000000 3.021591 1.886714 3.746958 4.095771 3.204912 2.885050 4.209253 6.963851 1.548066 3.917868 5.800244 6.362189 2.931927 2.194917 6.120572 3.270954 0.970531 0.000000 3.562588 4.873098 3.549057 2.763643 3.852414 4.740190 3.263460 0.962017 8.019068 5.061702 2.696446 3.184437 6.050475 6.606371 1.736884 6.052305 7.274364 6.561083 0.000000 2.812513 4.037651 2.980242 1.849620 3.361389 4.308282 3.000666 1.545154 7.282445 4.685377 2.934393 3.491068 5.656860 6.094065 2.137308 5.691040 6.568189 5.795447 0.972484 0.000000 3.655792 3.909782 2.785245 4.923310 3.730828 3.144835 4.117347 5.830325 4.541317 0.971861 5.054254 5.925001 2.736809 3.138212 5.315043 1.803652 4.230532 4.104334 5.885425 5.560584 0.000000 4.362673 4.775792 3.319357 5.529881 4.400975 3.860883 4.613717 5.920522 5.465119 1.550567 5.295035 6.176574 3.459364 3.977822 5.520687 2.509772 5.172103 5.064603 6.089821 5.897243 0.961291 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:.2395,-.8426,.2925;-.8963,-1.6436,.3975;.316,.0471,1.3903;1.4145,-1.593,.2165;.1142,-.0452,-.9817;-.7617,.533,-1.0473;.9349,.4833,-1.2302;3.9012,.2736,1.2607;-4.183,-1.3143,-.2154;-.9399,1.3675,1.746;2.2986,1.2717,-1.475;2.7108,1.23,-2.3432;-2.0163,1.2544,-1.0232;-2.7124,.5639,-.9969;2.948,.9036,-.8303;-2.0453,1.6996,-.1504;-3.4015,-1.0825,-.7251;-2.6494,-1.5122,-.2874;3.7169,-.0734,.3825;3.043,-.7641,.5029;-1.6573,2.003,1.5846;-1.388,2.8316,1.9909; 1.1489751 0.5522644 0.5059825 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= 2.24D-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 -783.549731202114 -783.549731202 1 7.811829268481e+02 -3.213680516417e+03 9.718541473225e+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= 3.13D+01 1.11D+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= 2.01D+00 2.11D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-02 2.26D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-04 1.30D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.17D-07 3.96D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.83D-10 9.26D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.29D-13 2.70D-08. 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 66.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.255 0.898 63.080 0.787 -0.125 61.296 81.595 0.876 75.359 0.723 0.474 74.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3250.100S Fri Sep 30 01:48:43 2022 -24.65717 -24.65584 -24.65581 -19.17287 -19.15296 -19.15069 -19.14637 -19.14318 -19.13774 -6.87787 -1.21475 -1.17312 -1.16893 -1.07426 -1.04754 -1.03995 -1.03406 -1.03264 -1.02010 -0.60376 -0.59886 -0.57229 -0.56688 -0.56386 -0.55875 -0.54696 -0.53450 -0.51468 -0.50778 -0.45462 -0.44456 -0.43353 -0.42461 -0.41870 -0.41743 -0.40966 -0.40349 -0.39697 -0.38787 -0.38199 -0.37066 -0.35376 -0.34522 -0.34336 -0.33891 -0.33142 -0.01603 0.00266 0.01899 0.02566 0.05239 0.06359 0.08039 0.09379 0.09783 0.11330 0.11704 0.12845 0.13202 0.14256 0.15144 0.15434 0.15672 0.16233 0.16440 0.17452 0.18041 0.18933 0.19314 0.19770 0.20349 0.20991 0.22807 0.23359 0.23631 0.24697 0.25165 0.25658 0.26061 0.27269 0.28111 0.28691 0.29174 0.29653 0.30145 0.31000 0.31446 0.32136 0.33836 0.34182 0.35366 0.35759 0.37137 0.37937 0.38656 0.40551 0.42098 0.43296 0.46517 0.47333 0.48322 0.49075 0.49296 0.50624 0.51111 0.53261 0.53948 0.54727 0.55600 0.56451 0.58052 0.59684 0.62726 0.63330 0.63607 0.66627 0.68395 0.76664 0.90682 0.92750 0.93577 0.93912 0.96780 0.97548 0.97696 0.98546 0.99776 1.00316 1.01811 1.01896 1.03773 1.05844 1.06342 1.06944 1.07889 1.09366 1.10466 1.18077 1.21807 1.22064 1.23106 1.25325 1.26680 1.27600 1.28075 1.30223 1.32504 1.32738 1.33580 1.34443 1.35283 1.36822 1.37957 1.38906 1.39282 1.40286 1.41173 1.42720 1.44113 1.45440 1.46478 1.48121 1.49133 1.52317 1.54647 1.56026 1.56713 1.59294 1.60509 1.61863 1.62853 1.67534 1.71206 1.72102 1.73840 1.74667 1.76306 1.81837 1.87752 1.94166 1.96534 1.99074 2.00115 2.00343 2.03082 2.05725 2.07412 2.19443 2.20166 2.23031 2.25316 2.26877 2.27303 2.29251 2.30942 2.35990 2.40229 2.41386 2.45308 2.47642 2.50689 2.52344 2.64878 2.64928 2.66711 2.68262 2.71905 2.75263 2.83106 2.86811 3.07363 3.07509 3.10111 3.10291 3.10619 3.13301 3.16419 3.17763 3.19494 3.20291 3.23220 3.26088 3.27986 3.29362 3.29923 3.30357 3.32334 3.44653 3.60077 3.65956 3.69446 3.69691 3.70759 3.76910 3.78464 3.79847 3.80604 3.81254 3.83098 3.84049 3.86342 3.87346 3.88216 3.88919 3.89074 3.89949 3.91838 3.95217 3.97115 4.07786 4.23649 4.25504 4.38270 4.63867 4.66595 4.95382 4.95986 4.96887 4.97964 5.00473 5.06404 5.33056 5.35308 5.36102 5.36513 5.37872 5.51769 5.60429 5.61982 5.63570 5.63640 5.65181 5.79227 6.29972 6.32473 6.37199 6.40307 6.43429 6.44985 6.49560 6.63200 6.68903 14.53800 49.84625 49.85659 49.86795 49.87823 49.91598 49.95246 66.82033 66.83579 66.84162 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 0.913923 -0.380599 -0.393439 -0.364746 -0.871691 0.558508 0.525615 0.270465 0.278784 0.289389 -0.684639 0.285738 -0.710924 0.387966 0.407370 0.376924 -0.589227 0.296741 -0.583558 0.297264 -0.591882 0.282018 -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 0.913923 -0.380599 -0.393439 -0.364746 0.212433 0.008468 0.053966 -0.013702 -0.015829 -0.020475 -0.00000 3.03395238e-01 9.30568698e-01 4.74691755e-01 7.42549944e+01 8.97668622e-01 6.30796654e+01 7.86865983e-01 -1.25157567e-01 6.12963907e+01 -5.5777 -0.0009 -0.0008 -0.0006 1.1538 1.9743 21.1768 30.0059 39.7889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1735 30.0040 39.7844 46.2324 75.8566 93.4587 106.9822 137.1691 168.4364 187.0520 196.1988 201.9798 223.3546 226.0980 237.9164 243.4237 271.9685 281.0613 308.3616 347.0821 352.6053 363.6626 376.3234 402.5290 481.3892 497.0881 511.2772 521.4432 531.0988 578.6225 610.2428 618.9000 740.3608 790.5915 889.5328 916.9512 941.9944 983.1606 1052.8415 1080.0682 1297.3457 1376.1589 1627.6058 1631.2990 1633.4627 1653.4798 1687.8717 1742.8418 2291.3351 3011.4815 3411.7780 3516.7907 3540.6229 3686.1300 3693.7480 3720.3186 3878.5559 3885.5618 3894.9991 3896.4581 5.8924 5.0289 6.1387 5.5272 6.5380 8.8431 7.6918 5.4674 6.3477 5.9638 1.2625 1.1091 1.5210 2.0926 5.8201 5.2365 5.8573 6.2759 1.1847 1.3298 1.1428 1.3111 2.5537 5.0262 1.8056 5.0437 3.2559 1.5206 1.9712 1.1206 1.0714 1.0986 11.6417 1.0426 1.0856 1.1516 5.2014 1.2257 5.7508 3.8120 1.1334 1.1680 1.0804 1.0826 1.0791 1.0748 1.0725 1.0582 1.1116 1.0719 1.0636 1.0467 1.0844 1.0561 1.0560 1.0542 1.0672 1.0718 1.0726 1.0739 0.0016 0.0027 0.0057 0.0070 0.0222 0.0455 0.0519 0.0606 0.1061 0.1229 0.0286 0.0267 0.0447 0.0630 0.1941 0.1828 0.2553 0.2921 0.0664 0.0944 0.0837 0.1022 0.2131 0.4798 0.2465 0.7343 0.5015 0.2436 0.3276 0.2211 0.2351 0.2479 3.7597 0.3839 0.5061 0.5705 2.7193 0.6980 3.7558 2.6200 1.1239 1.3032 1.6863 1.6974 1.6965 1.7313 1.8003 1.8938 3.4386 5.7274 7.2945 7.6273 8.0097 8.4548 8.4887 8.5964 9.4590 9.5336 9.5875 9.6061 1.5228 3.1322 4.1054 4.4071 1.7713 0.7682 2.8986 0.6081 11.5838 3.8390 135.5395 99.9324 137.0653 38.3801 4.2905 27.6721 14.5186 37.2431 110.9642 99.6697 47.3384 1.6916 39.7563 134.6224 32.8428 17.5409 19.5981 78.2141 121.5501 192.0734 148.9306 230.0586 0.2780 15.5459 194.6813 237.4980 330.5547 71.2018 366.8809 306.5871 247.2689 88.3458 61.8260 99.1886 64.3344 16.2610 55.0075 55.5201 2777.8082 1536.5755 745.3010 350.6790 753.4547 411.0603 286.2411 290.2965 91.2976 96.1519 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-0.000024821 -0.000011572 -0.000010537 -0.000007183 -0.000018339 -0.000010643 0.000019662 0.000003256 0.000007564 0.000011453 0.000014402 0.000019026 -0.000001366 -0.000010983 -0.000006830 -0.000006828 0.000003116 0.000014030 -0.000006973 0.000006649 -0.000005110 -0.000002923 0.000013848 -0.000002699 0.000005907 -0.000005633 -0.000001816 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:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; 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 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 677.1150108875 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) -0.0212998433 0.000000 1.393801 0.000000 1.415125 2.305168 0.000000 1.396275 2.318409 2.296562 0.000000 1.508327 2.340613 2.382352 2.349969 0.000000 2.165504 2.615966 2.709140 3.294357 1.051523 0.000000 2.135457 3.244487 2.727741 2.575680 1.007268 1.707149 0.000000 3.948588 5.237985 3.594640 3.279943 4.412588 5.209234 3.879082 0.000000 4.476476 3.359578 4.967188 5.621066 4.545757 3.976169 5.518538 8.369846 0.000000 2.896225 3.299581 1.856753 4.080090 3.247576 2.920668 3.626914 4.986834 4.642897 0.000000 3.440062 4.713044 3.693269 3.442270 2.597906 3.177124 1.594112 3.323842 7.091223 4.568564 0.000000 4.165333 5.364769 4.590587 4.025203 3.197222 3.771402 2.224894 3.914014 7.650222 5.483411 0.961991 0.000000 3.349146 3.416354 3.566866 4.627626 2.495897 1.447429 3.057295 6.418301 3.456185 2.973154 4.338554 4.907998 0.000000 3.514844 3.180557 3.890656 4.812049 2.891489 1.951591 3.655630 6.994284 2.510206 3.363118 5.083279 5.627358 0.980792 0.000000 3.412635 4.772293 3.548568 3.111392 2.992244 3.734459 2.095027 2.382811 7.493241 4.687058 0.986237 1.565727 4.980414 5.673010 0.000000 3.446597 3.577377 3.268156 4.790212 2.898018 1.952675 3.395155 6.275805 3.695550 2.220036 4.561526 5.258269 0.980167 1.565593 5.101883 0.000000 3.788104 2.802014 4.423909 4.933672 3.674523 3.111640 4.638035 7.688400 0.961388 4.262401 6.212575 6.732500 2.732899 1.805411 6.653726 3.147908 0.000000 3.021591 1.886714 3.746958 4.095771 3.204912 2.885050 4.209253 6.963851 1.548066 3.917868 5.800244 6.362189 2.931927 2.194917 6.120572 3.270954 0.970531 0.000000 3.562588 4.873098 3.549057 2.763643 3.852414 4.740190 3.263460 0.962017 8.019068 5.061702 2.696446 3.184437 6.050475 6.606371 1.736884 6.052305 7.274364 6.561083 0.000000 2.812513 4.037651 2.980242 1.849620 3.361389 4.308282 3.000666 1.545154 7.282445 4.685377 2.934393 3.491068 5.656860 6.094065 2.137308 5.691040 6.568189 5.795447 0.972484 0.000000 3.655792 3.909782 2.785245 4.923310 3.730828 3.144835 4.117347 5.830325 4.541317 0.971861 5.054254 5.925001 2.736809 3.138212 5.315043 1.803652 4.230532 4.104334 5.885425 5.560584 0.000000 4.362673 4.775792 3.319357 5.529881 4.400975 3.860883 4.613717 5.920522 5.465119 1.550567 5.295035 6.176574 3.459364 3.977822 5.520687 2.509772 5.172103 5.064603 6.089821 5.897243 0.961291 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:.2395,-.8426,.2925;-.8963,-1.6436,.3975;.316,.0471,1.3903;1.4145,-1.593,.2165;.1142,-.0452,-.9817;-.7617,.533,-1.0473;.9349,.4833,-1.2302;3.9012,.2736,1.2607;-4.183,-1.3143,-.2154;-.9399,1.3675,1.746;2.2986,1.2717,-1.475;2.7108,1.23,-2.3432;-2.0163,1.2544,-1.0232;-2.7124,.5639,-.9969;2.948,.9036,-.8303;-2.0453,1.6996,-.1504;-3.4015,-1.0825,-.7251;-2.6494,-1.5122,-.2874;3.7169,-.0734,.3825;3.043,-.7641,.5029;-1.6573,2.003,1.5846;-1.388,2.8316,1.9909; 1.1489751 0.5522644 0.5059825 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= 2.24D-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 -783.549731202116 -783.549731202 1 7.811829308510e+02 -3.213680515628e+03 9.718541425305e+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. PT55.900S Fri Sep 30 01:48:51 2022 -24.65717 -24.65584 -24.65581 -19.17288 -19.15296 -19.15069 -19.14637 -19.14318 -19.13774 -6.87787 -1.21475 -1.17312 -1.16893 -1.07426 -1.04754 -1.03995 -1.03406 -1.03264 -1.02010 -0.60376 -0.59886 -0.57229 -0.56688 -0.56386 -0.55875 -0.54696 -0.53450 -0.51468 -0.50778 -0.45462 -0.44456 -0.43353 -0.42461 -0.41870 -0.41743 -0.40966 -0.40349 -0.39697 -0.38787 -0.38199 -0.37066 -0.35376 -0.34522 -0.34336 -0.33891 -0.33142 -0.01603 0.00266 0.01899 0.02566 0.05239 0.06359 0.08039 0.09379 0.09783 0.11330 0.11704 0.12845 0.13202 0.14256 0.15144 0.15434 0.15672 0.16233 0.16440 0.17452 0.18041 0.18933 0.19314 0.19770 0.20349 0.20991 0.22807 0.23359 0.23631 0.24697 0.25165 0.25658 0.26061 0.27269 0.28111 0.28691 0.29174 0.29653 0.30145 0.31000 0.31446 0.32136 0.33836 0.34182 0.35366 0.35759 0.37137 0.37937 0.38656 0.40551 0.42098 0.43296 0.46517 0.47333 0.48322 0.49075 0.49296 0.50624 0.51111 0.53261 0.53948 0.54727 0.55600 0.56451 0.58052 0.59684 0.62726 0.63330 0.63607 0.66627 0.68395 0.76664 0.90682 0.92750 0.93577 0.93912 0.96780 0.97548 0.97696 0.98546 0.99776 1.00316 1.01811 1.01896 1.03773 1.05844 1.06342 1.06944 1.07889 1.09366 1.10466 1.18077 1.21807 1.22064 1.23106 1.25325 1.26680 1.27600 1.28075 1.30223 1.32504 1.32738 1.33580 1.34443 1.35283 1.36822 1.37957 1.38906 1.39282 1.40286 1.41173 1.42720 1.44113 1.45440 1.46478 1.48121 1.49133 1.52317 1.54647 1.56026 1.56713 1.59294 1.60509 1.61863 1.62853 1.67534 1.71206 1.72102 1.73840 1.74667 1.76306 1.81837 1.87752 1.94166 1.96534 1.99074 2.00114 2.00343 2.03082 2.05725 2.07412 2.19443 2.20166 2.23031 2.25316 2.26877 2.27303 2.29251 2.30942 2.35990 2.40229 2.41386 2.45308 2.47642 2.50689 2.52344 2.64878 2.64928 2.66711 2.68262 2.71905 2.75263 2.83106 2.86811 3.07363 3.07509 3.10111 3.10291 3.10619 3.13301 3.16419 3.17763 3.19494 3.20291 3.23220 3.26088 3.27986 3.29362 3.29923 3.30357 3.32334 3.44653 3.60077 3.65956 3.69446 3.69691 3.70759 3.76910 3.78464 3.79847 3.80604 3.81254 3.83098 3.84049 3.86342 3.87346 3.88216 3.88919 3.89074 3.89949 3.91838 3.95217 3.97115 4.07786 4.23649 4.25504 4.38270 4.63867 4.66595 4.95381 4.95986 4.96887 4.97964 5.00473 5.06404 5.33056 5.35308 5.36102 5.36513 5.37872 5.51769 5.60429 5.61982 5.63570 5.63640 5.65181 5.79227 6.29972 6.32473 6.37199 6.40307 6.43429 6.44985 6.49560 6.63200 6.68903 14.53800 49.84625 49.85659 49.86795 49.87823 49.91598 49.95246 66.82033 66.83579 66.84162 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 0.913922 -0.380599 -0.393439 -0.364746 -0.871691 0.558508 0.525615 0.270465 0.278784 0.289390 -0.684639 0.285738 -0.710924 0.387966 0.407370 0.376924 -0.589227 0.296741 -0.583558 0.297264 -0.591883 0.282018 -0.00000 0.7712 2.3653 1.2065 2.7649 -50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884 5.4358 -4.9686 -0.4673 6.6182 -4.0940 3.3884 -28.7593 15.7573 -0.1106 -10.1200 -8.2533 18.9666 37.7231 13.8183 22.1730 -2.4534 -1467.4561 -539.2915 -379.6546 146.7990 -2.1588 -16.7173 63.2900 -45.6332 3.1692 -363.2809 -303.0348 -142.0133 -28.0396 -27.0471 15.3639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=1.767e-09 Dipole=-0.9203033,0.5382695,0.2159803 Quadrupole=-4.2380757,1.303597,2.9344787,-4.9518056,-0.7789969,-3.9508082 PG=C01 [X(B1F3H12O6)] 0 0.8018697609 0.2682527028 0.2377465236 0 1.4973197963 -0.7412474192 0.9010267743 0 -0.1234755514 0.8840656677 1.1135830795 0 1.6529328654 1.236539675 -0.2986253947 0 0.0511475011 -0.3735134969 -0.9022549609 0 -0.5967546471 -1.1494674271 -0.6127389925 0 -0.3939124171 0.2749936724 -1.5315003161 0 -0.0357296297 4.0294550464 -0.6243064242 0 0.9131904433 -3.9248196407 1.8012638191 0 -1.5607196914 0.0030379828 1.8918180797 0 -1.0512670535 1.4235083377 -2.4203158618 0 -0.9377948447 1.3953521468 -3.3751760273 0 -1.4235592359 -2.21373175 -0.0847360352 0 -0.7971331987 -2.8611322736 0.3030998987 0 -0.6563867282 2.2717866079 -2.1086164684 0 -1.9060491176 -1.8192839657 0.6717969243 0 0.7711072677 -3.4463769117 0.9795758117 0 1.2449329744 -2.6037485727 1.0655832657 0 0.3309210674 3.4483331575 -1.297612585 0 0.9555694696 2.8632362503 -0.835875607 0 -2.2480633996 -0.6718399596 2.0207066248 0 -3.0668625452 -0.2007570221 2.1988327968 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:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; 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 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 677.1150108875 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) -0.0212998433 0.000000 1.393801 0.000000 1.415125 2.305168 0.000000 1.396275 2.318409 2.296562 0.000000 1.508327 2.340613 2.382352 2.349969 0.000000 2.165504 2.615966 2.709140 3.294357 1.051523 0.000000 2.135457 3.244487 2.727741 2.575680 1.007268 1.707149 0.000000 3.948588 5.237985 3.594640 3.279943 4.412588 5.209234 3.879082 0.000000 4.476476 3.359578 4.967188 5.621066 4.545757 3.976169 5.518538 8.369846 0.000000 2.896225 3.299581 1.856753 4.080090 3.247576 2.920668 3.626914 4.986834 4.642897 0.000000 3.440062 4.713044 3.693269 3.442270 2.597906 3.177124 1.594112 3.323842 7.091223 4.568564 0.000000 4.165333 5.364769 4.590587 4.025203 3.197222 3.771402 2.224894 3.914014 7.650222 5.483411 0.961991 0.000000 3.349146 3.416354 3.566866 4.627626 2.495897 1.447429 3.057295 6.418301 3.456185 2.973154 4.338554 4.907998 0.000000 3.514844 3.180557 3.890656 4.812049 2.891489 1.951591 3.655630 6.994284 2.510206 3.363118 5.083279 5.627358 0.980792 0.000000 3.412635 4.772293 3.548568 3.111392 2.992244 3.734459 2.095027 2.382811 7.493241 4.687058 0.986237 1.565727 4.980414 5.673010 0.000000 3.446597 3.577377 3.268156 4.790212 2.898018 1.952675 3.395155 6.275805 3.695550 2.220036 4.561526 5.258269 0.980167 1.565593 5.101883 0.000000 3.788104 2.802014 4.423909 4.933672 3.674523 3.111640 4.638035 7.688400 0.961388 4.262401 6.212575 6.732500 2.732899 1.805411 6.653726 3.147908 0.000000 3.021591 1.886714 3.746958 4.095771 3.204912 2.885050 4.209253 6.963851 1.548066 3.917868 5.800244 6.362189 2.931927 2.194917 6.120572 3.270954 0.970531 0.000000 3.562588 4.873098 3.549057 2.763643 3.852414 4.740190 3.263460 0.962017 8.019068 5.061702 2.696446 3.184437 6.050475 6.606371 1.736884 6.052305 7.274364 6.561083 0.000000 2.812513 4.037651 2.980242 1.849620 3.361389 4.308282 3.000666 1.545154 7.282445 4.685377 2.934393 3.491068 5.656860 6.094065 2.137308 5.691040 6.568189 5.795447 0.972484 0.000000 3.655792 3.909782 2.785245 4.923310 3.730828 3.144835 4.117347 5.830325 4.541317 0.971861 5.054254 5.925001 2.736809 3.138212 5.315043 1.803652 4.230532 4.104334 5.885425 5.560584 0.000000 4.362673 4.775792 3.319357 5.529881 4.400975 3.860883 4.613717 5.920522 5.465119 1.550567 5.295035 6.176574 3.459364 3.977822 5.520687 2.509772 5.172103 5.064603 6.089821 5.897243 0.961291 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:.2395,-.8426,.2925;-.8963,-1.6436,.3975;.316,.0471,1.3903;1.4145,-1.593,.2165;.1142,-.0452,-.9817;-.7617,.533,-1.0473;.9349,.4833,-1.2302;3.9012,.2736,1.2607;-4.183,-1.3143,-.2154;-.9399,1.3675,1.746;2.2986,1.2717,-1.475;2.7108,1.23,-2.3432;-2.0163,1.2544,-1.0232;-2.7124,.5639,-.9969;2.948,.9036,-.8303;-2.0453,1.6996,-.1504;-3.4015,-1.0825,-.7251;-2.6494,-1.5122,-.2874;3.7169,-.0734,.3825;3.043,-.7641,.5029;-1.6573,2.003,1.5846;-1.388,2.8316,1.9909; 1.1489751 0.5522644 0.5059825 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= 2.24D-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 -783.549731202115 -783.549731202 1 7.811829308510e+02 -3.213680515628e+03 9.718541425305e+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 7.8105 158.74 0.0224 0.000 44 48 -0.10665 45 47 -0.24265 45 49 -0.13676 46 47 0.55919 46 48 0.25974 -783.262700794 2 Singlet-A 7.9067 156.81 0.0523 0.000 44 47 0.21397 44 49 0.12093 45 47 0.46992 45 48 0.29132 46 47 0.18224 46 48 0.21241 46 49 -0.16456 3 Singlet-A 7.9310 156.33 0.0684 0.000 43 47 0.49471 43 48 -0.22066 43 50 0.10118 44 47 0.39995 44 48 -0.10778 4 Singlet-A 8.0373 154.26 0.0705 0.000 42 47 -0.20608 42 48 0.12938 43 47 -0.34134 44 47 0.40070 44 48 0.12258 45 47 -0.15928 45 49 0.13692 46 47 0.17161 46 48 -0.20132 5 Singlet-A 8.2257 150.73 0.0146 0.000 42 47 0.57006 43 48 -0.12010 44 48 0.17627 45 48 -0.14960 46 47 0.18147 6 Singlet-A 8.3406 148.65 0.0125 0.000 42 47 0.13157 43 47 -0.14480 44 47 0.21279 45 47 -0.30635 46 47 -0.29042 46 48 0.45144 46 49 -0.11137 7 Singlet-A 8.5380 145.21 0.0142 0.000 41 47 0.10924 42 47 0.14729 45 47 -0.27116 45 48 0.50597 46 48 -0.28561 46 49 -0.14858 8 Singlet-A 8.7019 142.48 0.0024 0.000 41 47 -0.15884 42 47 -0.16084 43 47 0.15784 43 48 -0.22709 44 47 -0.19989 44 48 0.47233 45 47 -0.11818 45 48 0.11297 45 49 0.20944 9 Singlet-A 8.8129 140.69 0.0057 0.000 41 47 -0.40322 43 47 -0.10350 43 48 -0.10029 45 48 0.23125 45 49 -0.21544 46 49 0.42426 10 Singlet-A 8.8234 140.52 0.0016 0.000 41 47 0.15594 43 47 0.21339 43 48 0.42656 43 50 -0.15810 44 47 0.14135 44 48 0.33151 45 49 -0.11185 46 49 0.23277 11 Singlet-A 8.8528 140.05 0.0128 0.000 41 47 0.49119 43 48 -0.30338 45 48 0.12507 46 49 0.31713 12 Singlet-A 8.9517 138.50 0.0013 0.000 43 48 0.18242 43 49 -0.12656 44 48 -0.26031 44 49 0.21846 45 49 0.44793 45 50 -0.11020 46 48 0.13676 46 49 0.24340 13 Singlet-A 8.9900 137.91 0.0049 0.000 41 47 -0.14101 42 47 0.21474 42 48 0.38420 42 49 0.13116 42 50 0.12147 43 50 -0.15429 44 49 -0.32897 44 50 -0.16286 45 48 0.10507 46 50 -0.20907 14 Singlet-A 9.1002 136.24 0.0002 0.000 42 48 0.46434 44 49 0.22927 45 49 -0.18207 46 50 0.37438 15 Singlet-A 9.1232 135.90 0.0093 0.000 40 47 -0.13005 42 48 0.14844 43 48 0.18189 43 49 0.43568 43 50 0.33612 44 50 0.25068 45 49 0.11751 16 Singlet-A 9.1425 135.61 0.0036 0.000 40 47 0.60444 43 49 0.12939 44 49 -0.14431 46 50 0.17827 17 Singlet-A 9.1633 135.31 0.0006 0.000 40 47 -0.29145 42 48 -0.10697 42 49 -0.13627 43 50 -0.17430 44 49 -0.35530 45 49 0.19784 46 50 0.38448 18 Singlet-A 9.2471 134.08 0.0063 0.000 39 47 -0.17625 42 48 -0.14234 42 49 0.31753 42 50 0.34092 43 50 0.18391 44 50 -0.20734 45 50 0.13822 46 50 0.26699 19 Singlet-A 9.3245 132.97 0.0098 0.000 37 47 0.12542 39 47 0.58527 41 48 -0.22543 46 50 0.11917 20 Singlet-A 9.3698 132.32 0.0003 0.000 42 49 -0.13159 42 50 -0.12455 45 49 0.17894 45 50 0.62367 PT2785.300S Fri Sep 30 01:54:55 2022 -24.65717 -24.65584 -24.65581 -19.17288 -19.15296 -19.15069 -19.14637 -19.14318 -19.13774 -6.87787 -1.21475 -1.17312 -1.16893 -1.07426 -1.04754 -1.03995 -1.03406 -1.03264 -1.02010 -0.60376 -0.59886 -0.57229 -0.56688 -0.56386 -0.55875 -0.54696 -0.53450 -0.51468 -0.50778 -0.45462 -0.44456 -0.43353 -0.42461 -0.41870 -0.41743 -0.40966 -0.40349 -0.39697 -0.38787 -0.38199 -0.37066 -0.35376 -0.34522 -0.34336 -0.33891 -0.33142 -0.01603 0.00266 0.01899 0.02566 0.05239 0.06359 0.08039 0.09379 0.09783 0.11330 0.11704 0.12845 0.13202 0.14256 0.15144 0.15434 0.15672 0.16233 0.16440 0.17452 0.18041 0.18933 0.19314 0.19770 0.20349 0.20991 0.22807 0.23359 0.23631 0.24697 0.25165 0.25658 0.26061 0.27269 0.28111 0.28691 0.29174 0.29653 0.30145 0.31000 0.31446 0.32136 0.33836 0.34182 0.35366 0.35759 0.37137 0.37937 0.38656 0.40551 0.42098 0.43296 0.46517 0.47333 0.48322 0.49075 0.49296 0.50624 0.51111 0.53261 0.53948 0.54727 0.55600 0.56451 0.58052 0.59684 0.62726 0.63330 0.63607 0.66627 0.68395 0.76664 0.90682 0.92750 0.93577 0.93912 0.96780 0.97548 0.97696 0.98546 0.99776 1.00316 1.01811 1.01896 1.03773 1.05844 1.06342 1.06944 1.07889 1.09366 1.10466 1.18077 1.21807 1.22064 1.23106 1.25325 1.26680 1.27600 1.28075 1.30223 1.32504 1.32738 1.33580 1.34443 1.35283 1.36822 1.37957 1.38906 1.39282 1.40286 1.41173 1.42720 1.44113 1.45440 1.46478 1.48121 1.49133 1.52317 1.54647 1.56026 1.56713 1.59294 1.60509 1.61863 1.62853 1.67534 1.71206 1.72102 1.73840 1.74667 1.76306 1.81837 1.87752 1.94166 1.96534 1.99074 2.00114 2.00343 2.03082 2.05725 2.07412 2.19443 2.20166 2.23031 2.25316 2.26877 2.27303 2.29251 2.30942 2.35990 2.40229 2.41386 2.45308 2.47642 2.50689 2.52344 2.64878 2.64928 2.66711 2.68262 2.71905 2.75263 2.83106 2.86811 3.07363 3.07509 3.10111 3.10291 3.10619 3.13301 3.16419 3.17763 3.19494 3.20291 3.23220 3.26088 3.27986 3.29362 3.29923 3.30357 3.32334 3.44653 3.60077 3.65956 3.69446 3.69691 3.70759 3.76910 3.78464 3.79847 3.80604 3.81254 3.83098 3.84049 3.86342 3.87346 3.88216 3.88919 3.89074 3.89949 3.91838 3.95217 3.97115 4.07786 4.23649 4.25504 4.38270 4.63867 4.66595 4.95381 4.95986 4.96887 4.97964 5.00473 5.06404 5.33056 5.35308 5.36102 5.36513 5.37872 5.51769 5.60429 5.61982 5.63570 5.63640 5.65181 5.79227 6.29972 6.32473 6.37199 6.40307 6.43429 6.44985 6.49560 6.63200 6.68903 14.53800 49.84625 49.85659 49.86795 49.87823 49.91598 49.95246 66.82033 66.83579 66.84162 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 0.913922 -0.380599 -0.393439 -0.364746 -0.871691 0.558508 0.525615 0.270465 0.278784 0.289390 -0.684639 0.285738 -0.710924 0.387966 0.407370 0.376924 -0.589227 0.296741 -0.583558 0.297264 -0.591883 0.282018 -0.00000 0.7712 2.3653 1.2065 2.7649 -50.6071 -61.0115 -56.5102 6.6182 -4.0940 3.3884 5.4358 -4.9686 -0.4673 6.6182 -4.0940 3.3884 -28.7593 15.7573 -0.1106 -10.1200 -8.2533 18.9666 37.7231 13.8183 22.1730 -2.4534 -1467.4561 -539.2915 -379.6546 146.7990 -2.1588 -16.7173 63.2900 -45.6332 3.1692 -363.2809 -303.0348 -142.0133 -28.0396 -27.0471 15.3639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BF3CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=1.767e-09 PG=C01 [X(B1F3H12O6)] 0 0.8018697609 0.2682527028 0.2377465236 0 1.4973197963 -0.7412474192 0.9010267743 0 -0.1234755514 0.8840656677 1.1135830795 0 1.6529328654 1.236539675 -0.2986253947 0 0.0511475011 -0.3735134969 -0.9022549609 0 -0.5967546471 -1.1494674271 -0.6127389925 0 -0.3939124171 0.2749936724 -1.5315003161 0 -0.0357296297 4.0294550464 -0.6243064242 0 0.9131904433 -3.9248196407 1.8012638191 0 -1.5607196914 0.0030379828 1.8918180797 0 -1.0512670535 1.4235083377 -2.4203158618 0 -0.9377948447 1.3953521468 -3.3751760273 0 -1.4235592359 -2.21373175 -0.0847360352 0 -0.7971331987 -2.8611322736 0.3030998987 0 -0.6563867282 2.2717866079 -2.1086164684 0 -1.9060491176 -1.8192839657 0.6717969243 0 0.7711072677 -3.4463769117 0.9795758117 0 1.2449329744 -2.6037485727 1.0655832657 0 0.3309210674 3.4483331575 -1.297612585 0 0.9555694696 2.8632362503 -0.835875607 0 -2.2480633996 -0.6718399596 2.0207066248 0 -3.0668625452 -0.2007570221 2.1988327968 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:.8019,.2683,.2377;1.4973,-.7412,.901;-.1235,.8841,1.1136;1.6529,1.2365,-.2986;.0511,-.3735,-.9023;-.5968,-1.1495,-.6127;-.3939,.275,-1.5315;-.0357,4.0295,-.6243;.9132,-3.9248,1.8013;-1.5607,.003,1.8918;-1.0513,1.4235,-2.4203;-.9378,1.3954,-3.3752;-1.4236,-2.2137,-.0847;-.7971,-2.8611,.3031;-.6564,2.2718,-2.1086;-1.906,-1.8193,.6718;.7711,-3.4464,.9796;1.2449,-2.6037,1.0656;.3309,3.4483,-1.2976;.9556,2.8632,-.8359;-2.2481,-.6718,2.0207;-3.0669,-.2008,2.1988; 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 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 677.1150108875 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) -0.0212998433 0.000000 1.393801 0.000000 1.415125 2.305168 0.000000 1.396275 2.318409 2.296562 0.000000 1.508327 2.340613 2.382352 2.349969 0.000000 2.165504 2.615966 2.709140 3.294357 1.051523 0.000000 2.135457 3.244487 2.727741 2.575680 1.007268 1.707149 0.000000 3.948588 5.237985 3.594640 3.279943 4.412588 5.209234 3.879082 0.000000 4.476476 3.359578 4.967188 5.621066 4.545757 3.976169 5.518538 8.369846 0.000000 2.896225 3.299581 1.856753 4.080090 3.247576 2.920668 3.626914 4.986834 4.642897 0.000000 3.440062 4.713044 3.693269 3.442270 2.597906 3.177124 1.594112 3.323842 7.091223 4.568564 0.000000 4.165333 5.364769 4.590587 4.025203 3.197222 3.771402 2.224894 3.914014 7.650222 5.483411 0.961991 0.000000 3.349146 3.416354 3.566866 4.627626 2.495897 1.447429 3.057295 6.418301 3.456185 2.973154 4.338554 4.907998 0.000000 3.514844 3.180557 3.890656 4.812049 2.891489 1.951591 3.655630 6.994284 2.510206 3.363118 5.083279 5.627358 0.980792 0.000000 3.412635 4.772293 3.548568 3.111392 2.992244 3.734459 2.095027 2.382811 7.493241 4.687058 0.986237 1.565727 4.980414 5.673010 0.000000 3.446597 3.577377 3.268156 4.790212 2.898018 1.952675 3.395155 6.275805 3.695550 2.220036 4.561526 5.258269 0.980167 1.565593 5.101883 0.000000 3.788104 2.802014 4.423909 4.933672 3.674523 3.111640 4.638035 7.688400 0.961388 4.262401 6.212575 6.732500 2.732899 1.805411 6.653726 3.147908 0.000000 3.021591 1.886714 3.746958 4.095771 3.204912 2.885050 4.209253 6.963851 1.548066 3.917868 5.800244 6.362189 2.931927 2.194917 6.120572 3.270954 0.970531 0.000000 3.562588 4.873098 3.549057 2.763643 3.852414 4.740190 3.263460 0.962017 8.019068 5.061702 2.696446 3.184437 6.050475 6.606371 1.736884 6.052305 7.274364 6.561083 0.000000 2.812513 4.037651 2.980242 1.849620 3.361389 4.308282 3.000666 1.545154 7.282445 4.685377 2.934393 3.491068 5.656860 6.094065 2.137308 5.691040 6.568189 5.795447 0.972484 0.000000 3.655792 3.909782 2.785245 4.923310 3.730828 3.144835 4.117347 5.830325 4.541317 0.971861 5.054254 5.925001 2.736809 3.138212 5.315043 1.803652 4.230532 4.104334 5.885425 5.560584 0.000000 4.362673 4.775792 3.319357 5.529881 4.400975 3.860883 4.613717 5.920522 5.465119 1.550567 5.295035 6.176574 3.459364 3.977822 5.520687 2.509772 5.172103 5.064603 6.089821 5.897243 0.961291 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:.2395,-.8426,.2925;-.8963,-1.6436,.3975;.316,.0471,1.3903;1.4145,-1.593,.2165;.1142,-.0452,-.9817;-.7617,.533,-1.0473;.9349,.4833,-1.2302;3.9012,.2736,1.2607;-4.183,-1.3143,-.2154;-.9399,1.3675,1.746;2.2986,1.2717,-1.475;2.7108,1.23,-2.3432;-2.0163,1.2544,-1.0232;-2.7124,.5639,-.9969;2.948,.9036,-.8303;-2.0453,1.6996,-.1504;-3.4015,-1.0825,-.7251;-2.6494,-1.5122,-.2874;3.7169,-.0734,.3825;3.043,-.7641,.5029;-1.6573,2.003,1.5846;-1.388,2.8316,1.9909; 1.1489751 0.5522644 0.5059825 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= 4.21D-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 -783.554562337049 -783.592201662341 -0.037639325291 -783.592400053039 -0.000198390698 -783.592667618894 -0.000267565855 -783.592685313090 -0.000017694196 -783.592686476371 -0.000001163281 -783.592686546709 -0.000000070337 -783.592686558424 -0.000000011715 -783.592686558484 -0.000000000060 -783.592686558607 -0.000000000123 -783.592686559 10 7.810572651278e+02 -3.213873561032e+03 9.721298983019e+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. PT1367.700S Fri Sep 30 01:57:56 2022 -24.65444 -24.65300 -24.65214 -19.16941 -19.15181 -19.14923 -19.14467 -19.14208 -19.13706 -6.86610 -1.20966 -1.16887 -1.16433 -1.07054 -1.04493 -1.03716 -1.03127 -1.02999 -1.01768 -0.59921 -0.59481 -0.56948 -0.56400 -0.56054 -0.55600 -0.54462 -0.53036 -0.51053 -0.50396 -0.45323 -0.44312 -0.43152 -0.42245 -0.41717 -0.41622 -0.40823 -0.40248 -0.39549 -0.38702 -0.38016 -0.36918 -0.35307 -0.34446 -0.34256 -0.33813 -0.33120 -0.01547 0.00277 0.01835 0.02481 0.05172 0.06219 0.07973 0.09211 0.09702 0.11087 0.11480 0.12636 0.13090 0.14104 0.15097 0.15103 0.15498 0.15951 0.16305 0.17248 0.17655 0.18702 0.19192 0.19484 0.19868 0.20455 0.22248 0.22912 0.22952 0.23536 0.24275 0.25238 0.25482 0.26196 0.26676 0.27844 0.28310 0.28657 0.29552 0.30427 0.30621 0.31132 0.32373 0.33199 0.33889 0.34515 0.35982 0.36961 0.37876 0.39107 0.40487 0.40968 0.41217 0.42659 0.44089 0.46086 0.46926 0.47368 0.47668 0.49029 0.50060 0.50773 0.52010 0.52107 0.53592 0.54056 0.54303 0.55798 0.57740 0.59678 0.59979 0.62826 0.63674 0.63964 0.65532 0.65978 0.67008 0.68273 0.68956 0.70157 0.70902 0.71425 0.73568 0.77113 0.77333 0.78284 0.78874 0.80514 0.80922 0.81634 0.82696 0.83701 0.84971 0.85590 0.87076 0.88281 0.88421 0.91067 0.91510 0.92188 0.93913 0.94514 0.95748 0.96440 0.98360 0.98882 0.99783 1.01215 1.01740 1.02504 1.04202 1.05184 1.05737 1.06108 1.08267 1.08463 1.08997 1.10932 1.11690 1.12178 1.13378 1.13748 1.14378 1.15122 1.17045 1.17797 1.18610 1.19564 1.20660 1.21595 1.22310 1.24699 1.25285 1.26213 1.27482 1.28024 1.29423 1.30029 1.31119 1.32309 1.32684 1.33576 1.34748 1.35815 1.37145 1.38389 1.39865 1.41467 1.42073 1.42578 1.42976 1.44255 1.45032 1.45494 1.47221 1.49171 1.51760 1.52844 1.53274 1.53781 1.54516 1.56024 1.56662 1.58955 1.60318 1.60521 1.62310 1.63630 1.65052 1.67853 1.68045 1.70395 1.73908 1.75660 1.76503 1.76591 1.77744 1.79908 1.81493 1.83256 1.83447 1.86829 1.91075 1.98120 1.99115 2.04690 2.07553 2.09046 2.11035 2.14893 2.17201 2.19099 2.19945 2.23355 2.27696 2.29173 2.31392 2.36287 2.41242 2.52951 2.55628 2.60601 2.65839 2.68147 2.70590 2.71632 2.72425 2.75564 2.76429 2.77961 2.78599 2.80801 2.83393 2.84986 2.88688 2.89676 2.98138 3.05728 3.10273 3.13009 3.13967 3.14144 3.17081 3.19867 3.24034 3.25538 3.28741 3.29104 3.31423 3.32777 3.34840 3.35537 3.36344 3.38781 3.39252 3.40199 3.41716 3.43220 3.44854 3.45445 3.46014 3.46835 3.47492 3.49442 3.49703 3.51205 3.52994 3.61355 3.64884 3.67971 3.70468 3.73592 3.74398 3.75182 3.81306 3.83874 3.98790 3.99799 4.00248 4.00768 4.01297 4.08803 4.08829 4.13685 4.14592 4.16263 4.23439 4.24259 4.27688 4.29109 4.29686 4.31458 4.32665 4.35440 4.39701 4.60403 4.60856 4.61936 4.62318 4.65146 4.65426 4.68331 4.70216 4.71005 4.71605 4.72965 4.75131 4.75602 4.75986 4.78288 4.79505 4.81407 4.82310 4.83696 4.87854 4.91015 4.92601 4.93220 4.95862 4.99369 5.03092 5.03977 5.06292 5.07100 5.07791 5.08541 5.09228 5.10432 5.11371 5.12826 5.13687 5.14211 5.16243 5.17733 5.20490 5.21793 5.23813 5.25591 5.27352 5.27679 5.28806 5.30664 5.32003 5.32901 5.36726 5.37813 5.39018 5.42476 5.43180 5.44289 5.44955 5.45342 5.47249 5.50428 5.51464 5.52519 5.53017 5.57009 5.57780 5.58786 5.61146 5.64841 5.65882 5.68360 5.70151 5.74487 5.75515 5.75789 5.76530 5.77209 5.78521 5.80647 5.85442 5.92913 6.09117 6.40199 6.47663 6.50555 6.51746 6.55360 6.59646 6.64058 6.64769 6.64923 6.66599 6.68348 6.72067 6.73278 6.74872 6.77596 6.77729 6.86583 6.88760 6.91393 6.94222 6.94793 6.96235 6.98176 6.98867 7.01124 7.01469 7.02205 7.04112 7.04412 7.07717 7.12287 7.14154 7.19279 7.22616 7.34030 7.36790 7.41924 7.45444 7.47238 7.65165 8.03592 8.04964 14.33831 14.34262 14.34908 14.37136 14.37969 14.38750 14.39071 14.40860 14.41305 14.42530 14.43256 14.43748 14.45163 14.45442 14.45985 14.46541 14.48116 14.58083 14.65000 14.65264 14.65568 14.65811 14.69591 14.79508 14.92743 15.03280 15.04254 15.06127 15.06787 15.07128 16.02241 19.33321 19.35644 19.37116 19.37471 19.38127 19.38919 19.40551 19.42914 19.45547 19.49833 19.52903 19.57923 19.58629 19.63262 19.65330 49.97868 49.98522 49.98754 50.00226 50.04717 50.10716 66.98605 67.06531 67.08068 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 1.228044 -0.449698 -0.469867 -0.416648 -1.087579 0.660456 0.578535 0.233110 0.235473 0.349111 -0.691899 0.241144 -0.744112 0.380327 0.442912 0.370628 -0.603681 0.361271 -0.586170 0.331389 -0.600500 0.237753 -0.00000 0.7161 2.3658 0.9905 2.6629 -49.9304 -60.4898 -56.1616 6.2663 -3.8444 3.1793 5.5968 -4.9625 -0.6343 6.2663 -3.8444 3.1793 -27.3020 15.6817 -0.8230 -9.8021 -7.2303 17.3569 35.7889 13.5158 21.1808 -2.5659 -1449.7357 -536.7162 -379.5416 141.8188 -1.1084 -18.0677 60.7252 -43.3568 2.0676 -362.4729 -300.8095 -141.5587 -25.1734 -26.7015 14.9983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5926866 RMSD=2.795e-09 Dipole=-0.9187825,0.4805465,0.149927 Quadrupole=-4.2026687,1.4875453,2.7151234,-4.6394744,-0.7383908,-3.9170205 PG=C01 [X(B1F3H12O6)] 0 0.8018697609 0.2682527028 0.2377465236 0 1.4973197963 -0.7412474192 0.9010267743 0 -0.1234755514 0.8840656677 1.1135830795 0 1.6529328654 1.236539675 -0.2986253947 0 0.0511475011 -0.3735134969 -0.9022549609 0 -0.5967546471 -1.1494674271 -0.6127389925 0 -0.3939124171 0.2749936724 -1.5315003161 0 -0.0357296297 4.0294550464 -0.6243064242 0 0.9131904433 -3.9248196407 1.8012638191 0 -1.5607196914 0.0030379828 1.8918180797 0 -1.0512670535 1.4235083377 -2.4203158618 0 -0.9377948447 1.3953521468 -3.3751760273 0 -1.4235592359 -2.21373175 -0.0847360352 0 -0.7971331987 -2.8611322736 0.3030998987 0 -0.6563867282 2.2717866079 -2.1086164684 0 -1.9060491176 -1.8192839657 0.6717969243 0 0.7711072677 -3.4463769117 0.9795758117 0 1.2449329744 -2.6037485727 1.0655832657 0 0.3309210674 3.4483331575 -1.297612585 0 0.9555694696 2.8632362503 -0.835875607 0 -2.2480633996 -0.6718399596 2.0207066248 0 -3.0668625452 -0.2007570221 2.1988327968