Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-BF3 CONF17 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3212,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8868,-.0944;-2.5263,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212247/Gau-6039.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212247/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF17/ #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 CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 18 19 21 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.3733 1.4317 1.3703 1.514 1.7565 0.9997 1.0748 1.6421 1.3749 0.9622 0.9591 0.9594 0.9841 0.9816 1.7458 0.9614 0.9717 1.7934 0.9707 1.8975 0.9614 0.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 108.9232 114.4231 107.5334 109.0882 108.441 108.2753 113.738 112.6898 117.5177 110.3823 107.1138 105.0634 107.4587 102.9608 99.4883 105.5171 161.3146 110.8667 105.7898 108.9603 103.6204 103.5159 103.304 124.8532 106.6018 101.1411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 5 5 11 17 3 5 5 11 17 3 6 7 12 18 22 6 7 12 18 22 13 11 17 21 21 13 11 17 21 21 2 8 2 5 6 2 8 2 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.317 168.2391 165.0039 166.8617 170.5344 184.8274 184.7397 179.7816 185.5965 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 12 11 11 20 9 9 12 12 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 17 17 17 17 15 15 19 19 19 21 21 21 21 22 22 22 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 9 18 9 18 19 19 8 20 8 10 22 10 22 -60.4381 174.0295 56.3076 32.2183 162.2691 -85.4183 44.6325 156.3423 -73.6069 129.4948 -97.1964 -90.6489 22.5071 38.5009 151.6568 -51.3992 55.7584 179.3359 -73.5065 -86.9123 26.691 163.009 -83.3876 -9.7766 104.0583 53.6887 -54.0337 107.7224 -96.4293 144.4278 148.0294 28.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 691.6686892299 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= 2.04D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00117 0.00244 0.00409 0.00513 0.00647 0.00893 0.01164 0.01217 0.01377 0.01827 0.02232 0.02816 0.02932 0.03013 0.03227 0.03628 0.04306 0.04915 0.05054 0.05148 0.05489 0.06547 0.06816 0.07533 0.07874 0.08280 0.08582 0.08982 0.10042 0.10129 0.10872 0.11905 0.12212 0.13278 0.14367 0.15779 0.17039 0.17595 0.18158 0.20344 0.22398 0.29815 0.33573 0.35624 0.45342 0.45780 0.48106 0.49316 0.50605 0.51580 0.52367 0.52954 0.55061 0.55225 0.55484 0.55657 0.55929 0.64335 0.76052 -2.85669255e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.59814 2.75832 2.59398 2.86663 3.27664 1.88636 1.99507 3.13660 2.72308 1.82050 1.81735 1.81883 1.85339 1.85594 3.38668 1.82036 1.84411 3.42066 1.84091 3.56248 1.83110 1.85168 1.90616 2.02165 1.88083 1.88701 1.86338 1.89873 2.08451 1.94584 1.99657 1.91898 1.87689 1.84528 1.86454 1.92328 1.79534 1.85555 2.78081 2.11235 1.86107 1.93684 1.98333 1.82190 1.72765 2.13463 1.86463 1.81617 3.03583 3.10717 2.87830 2.87781 2.85815 2.97525 3.23427 3.17972 3.05969 3.25470 -1.03824 3.03121 0.99085 0.66426 2.85522 -1.38164 0.80932 2.86897 -1.22326 2.33405 -1.63564 -1.69747 0.27085 0.47277 2.44109 -1.05053 0.89174 3.06742 -1.27351 -1.58092 0.55133 2.78980 -1.36114 -0.27880 1.71692 1.57684 -0.34493 1.92177 -1.49805 2.70090 2.50843 0.42420 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00005 -0.00014 0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00008 -0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00006 -0.00001 -0.00007 0.00001 0.00004 0.00002 0.00001 0.00025 -0.00003 0.00002 0.00009 -0.00031 -0.00002 -0.00010 -0.00012 0.00001 -0.00004 0.00005 -0.00000 0.00005 0.00016 0.00002 -0.00005 0.00001 0.00005 0.00002 -0.00001 0.00011 0.00006 -0.00006 -0.00011 -0.00013 -0.00012 0.00011 0.00006 0.00011 0.00005 0.00011 0.00005 0.00003 0.00014 -0.00010 -0.00006 -0.00015 -0.00011 -0.00029 -0.00018 -0.00022 -0.00010 0.00063 0.00023 0.00060 0.00020 -0.00030 -0.00024 0.00039 0.00044 -0.00005 -0.00069 -0.00078 -0.00016 -0.00025 0.00003 0.00002 0.00004 -0.00006 0.00005 0.00000 -0.00004 0.00000 0.00008 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00008 0.00000 -0.00000 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00008 -0.00003 -0.00012 0.00010 0.00002 0.00005 0.00004 0.00008 0.00002 0.00002 -0.00005 -0.00001 0.00005 -0.00011 -0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00005 -0.00022 0.00005 -0.00001 0.00010 -0.00002 0.00007 -0.00005 0.00020 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00007 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 0.00006 0.00015 0.00003 0.00012 0.00034 0.00037 0.00045 0.00048 0.00008 -0.00000 -0.00001 -0.00009 -0.00001 0.00005 0.00004 0.00007 -0.00003 -0.00014 -0.00008 -0.00010 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00009 0.00001 -0.00004 -0.00007 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00016 -0.00000 0.00000 0.00019 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00005 -0.00000 -0.00002 -0.00003 -0.00020 0.00011 0.00006 0.00006 0.00006 0.00033 -0.00001 0.00004 0.00004 -0.00031 0.00003 -0.00021 -0.00017 -0.00000 -0.00004 0.00008 -0.00003 0.00001 -0.00006 0.00006 -0.00007 0.00012 0.00003 0.00009 -0.00006 0.00031 0.00005 -0.00006 -0.00012 -0.00010 -0.00011 0.00006 0.00002 0.00004 -0.00000 0.00006 0.00002 0.00001 0.00011 -0.00004 0.00009 -0.00012 0.00001 0.00005 0.00019 0.00024 0.00038 0.00072 0.00023 0.00059 0.00011 -0.00031 -0.00019 0.00043 0.00051 -0.00008 -0.00083 -0.00086 -0.00026 -0.00029 2.59818 2.75831 2.59402 2.86662 3.27655 1.88637 1.99504 3.13654 2.72315 1.82051 1.81735 1.81883 1.85338 1.85591 3.38683 1.82036 1.84411 3.42085 1.84091 3.56248 1.83110 1.85169 1.90617 2.02166 1.88081 1.88697 1.86343 1.89873 2.08448 1.94581 1.99637 1.91909 1.87695 1.84535 1.86460 1.92361 1.79533 1.85559 2.78086 2.11204 1.86110 1.93663 1.98316 1.82190 1.72761 2.13471 1.86460 1.81618 3.03577 3.10723 2.87823 2.87793 2.85818 2.97534 3.23420 3.18004 3.05974 3.25464 -1.03835 3.03110 0.99074 0.66432 2.85524 -1.38160 0.80931 2.86903 -1.22324 2.33407 -1.63553 -1.69751 0.27094 0.47265 2.44110 -1.05048 0.89193 3.06765 -1.27313 -1.58020 0.55156 2.79039 -1.36103 -0.27911 1.71673 1.57727 -0.34442 1.92169 -1.49888 2.70004 2.50817 0.42391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001060 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.421522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 18 19 21 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.3749 1.4596 1.3727 1.517 1.7339 0.9982 1.0557 1.6598 1.441 0.9634 0.9617 0.9625 0.9808 0.9821 1.7922 0.9633 0.9759 1.8101 0.9742 1.8852 0.969 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 109.2151 115.8322 107.7634 108.118 106.7639 108.7892 119.4334 111.4886 114.395 109.9495 107.5377 105.727 106.8304 110.196 102.8655 106.3151 159.329 121.0288 106.6312 110.9729 113.6364 104.3871 98.9869 122.3053 106.8355 104.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 5 5 11 17 3 5 5 11 17 6 7 12 18 22 6 7 12 18 13 11 17 21 21 13 11 17 21 2 8 2 5 6 2 8 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0277 164.9144 164.8861 163.7601 170.4691 185.3099 182.1847 175.3076 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 12 11 11 20 9 9 12 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 17 17 17 17 15 15 19 19 19 21 21 21 22 22 22 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 9 18 9 18 19 19 8 20 8 10 22 10 -59.4866 173.6753 56.7715 38.0593 163.592 -79.1623 46.3704 164.3797 -70.0877 133.7313 -93.7153 -97.2581 15.5183 27.0878 139.8642 -60.1907 51.0927 175.7501 -72.9665 -90.5799 31.5891 159.8436 -77.9874 -15.9739 98.372 90.3462 -19.763 110.1091 -85.8317 154.7504 143.7226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230405863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3782,.3772,.1606;2.246,-.4156,.8708;.3571,.8546,1.0433;1.9678,1.4459,-.4623;.7297,-.4903,-.8973;.6151,-1.4383,-.6016;-.1749,-.1277,-1.3508;.1017,2.983,-1.3275;-3.2805,-1.7597,-.4197;-1.2397,-1.2571,2.9207;-1.3712,.3547,-1.8267;-2.0816,-.0228,-1.26;.3914,-2.8497,.2073;1.2679,-3.0415,.5526;-1.342,1.3211,-1.6576;-.1203,-2.5206,.9651;-3.0526,-.8867,-.0944;-2.5264,-1.0329,.708;-.8172,2.9241,-1.0481;-.755,2.79,-.0981;-1.1214,-1.2222,1.9693;-.5925,-.4244,1.7834; 0.000000 1.373283 0.000000 1.431743 2.282777 0.000000 1.370283 2.306450 2.282703 0.000000 1.513999 2.330416 2.390285 2.339016 0.000000 2.111684 2.423501 2.833662 3.188709 0.999682 0.000000 2.225122 3.298276 2.641885 2.802970 1.074836 1.703846 0.000000 3.260953 4.580452 3.196177 2.567777 3.555646 4.509768 3.122989 0.000000 5.158236 5.832181 4.712493 6.150047 4.233386 3.913139 3.629853 5.895443 0.000000 4.140443 4.130430 3.245619 5.388817 4.363951 3.984961 4.544836 6.150178 3.946660 0.000000 3.392512 4.577521 3.387303 3.768470 2.447740 2.943005 1.374938 3.053895 3.177418 5.015316 0.000000 3.761496 4.839714 3.467366 4.380818 2.872909 3.116044 1.911836 3.715638 2.271640 4.439719 0.984053 0.000000 3.374716 3.131168 3.797607 4.624447 2.627069 1.642055 3.187100 6.038133 3.881299 3.543925 4.184745 4.032405 0.000000 3.442916 2.820178 4.031160 4.653741 2.983463 2.080545 3.767629 6.417890 4.824575 3.883282 4.915321 4.859800 0.961360 0.000000 3.405325 4.720408 3.224794 3.521208 2.854980 3.543995 1.885575 2.225905 3.844760 5.255383 0.981560 1.584740 4.886538 5.543405 0.000000 3.360105 3.168466 3.409757 4.704368 2.883296 2.041246 3.330543 5.966123 3.533268 2.583459 4.198390 3.877790 0.971734 1.538934 4.809400 0.000000 4.614671 5.406363 3.994129 5.548094 3.886856 3.743501 3.230514 5.142417 0.959067 3.537676 2.714605 1.745786 3.975623 4.871185 3.200719 3.520077 0.000000 4.187370 4.814843 3.462609 5.264195 3.670596 3.427563 3.253871 5.213151 1.539051 2.569431 3.112002 2.256367 3.473411 4.295889 3.541256 2.840534 0.970684 0.000000 3.573112 4.921201 3.167872 3.206876 3.751398 4.613130 3.133260 0.962151 5.329251 5.780355 2.741309 3.213699 6.030980 6.519051 1.793389 5.846656 4.519850 4.654361 0.000000 3.231014 4.496756 2.507084 3.058260 3.688257 4.473190 3.227809 1.510750 5.213614 5.072266 3.049324 3.319925 5.763140 6.206661 2.221264 5.453124 4.335623 4.289815 0.961385 0.000000 3.475302 3.632676 2.712315 4.751264 3.489917 3.109885 3.621717 5.481598 3.264683 0.959423 4.118081 3.576190 2.835765 3.320407 4.435277 1.922629 2.846272 1.897547 5.137013 4.528425 0.000000 2.675782 2.981576 1.756478 3.885353 2.989739 2.859089 3.175755 4.665710 3.723214 1.551127 3.774373 3.411894 3.055190 3.438785 3.930485 2.299361 3.129255 2.294918 4.390850 3.728094 0.975135 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:.8916,-1.1906,.0437;.3509,-2.4459,.1766;.5938,-.4299,1.2195;2.2453,-1.1763,-.1684;.2187,-.5271,-1.1392;-.7308,-.8173,-1.2554;.2959,.542,-1.2191;3.0546,1.2497,.0623;-2.6815,2.4898,-.4999;-2.466,-.2904,2.293;.361,1.9154,-1.2136;-.436,2.2411,-.7371;-2.2836,-1.3255,-1.0914;-2.1926,-2.2806,-1.0303;1.1431,2.1315,-.6613;-2.4565,-1.0222,-.1846;-1.9461,2.4478,.1143;-2.1068,1.6654,.6658;2.5338,1.9557,.4574;2.1437,1.5407,1.2319;-2.0849,-.0662,1.4416;-1.126,-.228,1.5142; 0.8742200 0.8077337 0.5525420 -24.66032 -24.64249 -24.64068 -19.17904 -19.16624 -19.16420 -19.15725 -19.15353 -19.14568 -6.86563 -1.21034 -1.16604 -1.16174 -1.07513 -1.06879 -1.05581 -1.04754 -1.04655 -1.02780 -0.60061 -0.59268 -0.58970 -0.57537 -0.56989 -0.56397 -0.55892 -0.53669 -0.51145 -0.50160 -0.46453 -0.45403 -0.43612 -0.43239 -0.43040 -0.41677 -0.41450 -0.40691 -0.39064 -0.38662 -0.37764 -0.37450 -0.37176 -0.35481 -0.35371 -0.34755 -0.33785 -0.03046 0.00146 0.01671 0.01829 0.05273 0.05715 0.07278 0.09074 0.09254 0.10663 0.11275 0.11485 0.12612 0.12936 0.14118 0.14620 0.15374 0.15664 0.16326 0.17061 0.18568 0.19207 0.19703 0.20119 0.20505 0.21312 0.21413 0.22959 0.23844 0.24210 0.24625 0.25732 0.26478 0.26904 0.27584 0.28253 0.28549 0.29088 0.30050 0.30989 0.31511 0.32344 0.33479 0.35185 0.35354 0.36618 0.38545 0.38881 0.39786 0.40529 0.42223 0.43968 0.46178 0.48182 0.48685 0.48844 0.50313 0.50682 0.51273 0.51812 0.52978 0.53840 0.55611 0.55815 0.57665 0.59948 0.61498 0.62324 0.64302 0.66240 0.66571 0.75942 0.89753 0.92392 0.92750 0.93234 0.95347 0.96631 0.97304 0.98746 1.00247 1.00737 1.01150 1.01592 1.02946 1.03374 1.06122 1.06263 1.07891 1.10662 1.13917 1.17362 1.21949 1.23392 1.24652 1.25403 1.26637 1.28099 1.28946 1.30856 1.32131 1.32559 1.33151 1.33943 1.36404 1.37521 1.38009 1.39484 1.39940 1.40858 1.41674 1.44074 1.44115 1.45131 1.46747 1.48474 1.49388 1.53921 1.55267 1.55978 1.58497 1.59398 1.62313 1.65056 1.66186 1.67138 1.68832 1.69707 1.73031 1.74583 1.75335 1.83180 1.86814 1.93761 1.96456 1.98127 1.99640 1.99842 2.04584 2.07272 2.08701 2.12466 2.17838 2.21699 2.23935 2.27120 2.29554 2.30043 2.34758 2.36248 2.40984 2.45044 2.48341 2.54204 2.57532 2.59430 2.59819 2.62892 2.69225 2.73080 2.74388 2.80173 2.83494 2.87693 3.04574 3.06617 3.08111 3.08856 3.09774 3.11603 3.13041 3.14554 3.15075 3.21667 3.23765 3.25840 3.27569 3.29178 3.31421 3.31802 3.32151 3.45592 3.59784 3.66286 3.68401 3.69316 3.70207 3.77379 3.78165 3.79598 3.80840 3.81829 3.83526 3.85036 3.86255 3.86665 3.87289 3.88291 3.90285 3.91817 3.94671 3.96054 3.98849 4.09318 4.26284 4.27545 4.39094 4.63941 4.66263 4.96558 4.98810 4.99318 5.00247 5.00641 5.09359 5.31665 5.34574 5.36903 5.38581 5.42769 5.51780 5.58337 5.60665 5.62935 5.66051 5.66852 5.84456 6.31846 6.32925 6.34208 6.39439 6.42668 6.44549 6.49427 6.59951 6.64031 14.56649 49.84855 49.86151 49.87873 49.88411 49.91048 49.96102 66.83350 66.84527 66.85897 1-A. -4.7203 0.5133 2.0125 5.1571 -53.9982 -69.6473 -58.1077 3.4689 -3.5827 -0.2412 6.5862 -9.0629 2.4767 3.4689 -3.5827 -0.2412 -21.8109 -26.7968 30.3175 -30.7258 2.1240 12.8095 -11.2252 -6.1772 -10.1464 7.5965 -993.5535 -1041.0536 -327.1443 -39.2142 -49.0822 5.8975 -0.7979 -41.4070 5.2956 -337.6438 -205.0289 -221.6983 -41.4222 27.1889 3.3925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; 0.000000 1.374875 0.000000 1.459638 2.311228 0.000000 1.372677 2.327923 2.293673 0.000000 1.516955 2.337526 2.389347 2.350905 0.000000 2.099281 2.441618 2.763064 3.206375 0.998218 0.000000 2.176854 3.268432 2.580556 2.738387 1.055748 1.682315 0.000000 3.582218 4.876887 3.336366 2.864234 3.998686 4.891949 3.511400 0.000000 5.323289 6.022397 4.783958 6.281192 4.422534 4.051818 3.834403 6.162260 0.000000 4.254654 4.317086 3.249359 5.456478 4.477841 4.053596 4.595655 6.176495 3.953420 0.000000 3.372121 4.588476 3.306483 3.688660 2.494102 2.980760 1.440993 3.256948 3.363697 5.009455 0.000000 3.788315 4.893952 3.443095 4.350077 2.924474 3.134292 1.972337 3.891724 2.431771 4.459328 0.980773 0.000000 3.393491 3.220594 3.697526 4.676664 2.646512 1.659819 3.164643 6.344943 3.874588 3.540764 4.187907 3.989285 0.000000 3.636669 3.089749 4.108029 4.902635 3.120161 2.187901 3.843849 6.905012 4.812381 3.958755 5.007225 4.892746 0.963292 0.000000 3.357227 4.685598 3.088818 3.428686 2.900627 3.551058 1.951468 2.367061 3.967523 5.133017 0.982120 1.576156 4.834864 5.607439 0.000000 3.409392 3.278791 3.327530 4.761872 2.958506 2.104429 3.363114 6.219344 3.575646 2.575865 4.238314 3.895029 0.975860 1.551897 4.767174 0.000000 4.648615 5.458018 3.975949 5.545660 3.917739 3.703332 3.275321 5.288443 0.961701 3.498816 2.750572 1.792151 3.805886 4.745025 3.201548 3.414438 0.000000 4.250153 4.893036 3.467239 5.294976 3.727273 3.401093 3.313193 5.372500 1.552467 2.533708 3.160271 2.326068 3.296159 4.172354 3.532130 2.710796 0.974170 0.000000 3.438192 4.754170 2.878626 3.095000 3.760522 4.540321 3.167067 0.963368 5.343918 5.406260 2.750963 3.197508 5.857210 6.492001 1.810136 5.632185 4.439954 4.518724 0.000000 2.742344 3.973348 1.998855 2.580717 3.352710 4.070392 2.981632 1.526721 5.250376 4.686196 2.950987 3.302770 5.305047 5.866439 2.182539 5.011434 4.325529 4.195991 0.968975 0.000000 3.555540 3.760630 2.684964 4.792735 3.583829 3.151240 3.671203 5.579955 3.330183 0.962481 4.136086 3.621457 2.784486 3.344261 4.349115 1.875250 2.835001 1.885181 4.828731 4.155215 0.000000 2.761241 3.100949 1.733921 3.924099 3.089433 2.897812 3.221371 4.758039 3.824041 1.559744 3.782327 3.461278 3.016716 3.520990 3.836024 2.265230 3.146765 2.326265 4.066553 3.305784 0.979867 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.9664,-.0134;.9801,-2.3118,.1871;.6688,-.228,1.1373;2.4799,-.5799,-.2256;.3444,-.5474,-1.2083;-.5368,-1.0161,-1.2206;.1995,.4947,-1.2951;2.7958,2.2123,.3295;-3.2971,1.8675,-.5258;-2.301,-.5925,2.4043;-.0198,1.9189,-1.2813;-.9006,2.0784,-.8806;-1.9915,-1.7586,-.9246;-1.8798,-2.7153,-.9106;.6462,2.2847,-.659;-2.1887,-1.4921,-.0068;-2.4715,1.9105,-.0345;-2.464,1.1432,.5657;1.8952,2.3304,.6504;1.6844,1.493,1.09;-1.9831,-.4138,1.5136;-1.0056,-.3689,1.5648; 0.9048000 0.7942431 0.5626934 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.86D-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 -1.85711843e+00 2.01958022e-01 7.91784457e-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 0.001619034 -0.000864460 -0.003262648 0.004582247 -0.006087085 0.003295137 -0.008592488 0.001099532 0.002414851 0.000540089 0.007108805 -0.004067587 -0.000919919 -0.002689787 -0.001474663 0.000484491 0.002419020 -0.000419931 0.003014812 -0.000856909 0.002196893 0.004510573 0.000971173 -0.000768827 -0.002183980 -0.003337088 -0.000712526 -0.000740118 -0.000152476 0.003142609 -0.001903120 0.000460586 -0.001815505 -0.000690727 0.000804884 -0.000231227 -0.000964406 -0.000010698 -0.002252569 0.002642142 -0.001649820 0.001298125 -0.001253462 0.001393072 -0.000271521 -0.001862881 0.000518554 0.003066525 0.000119082 0.002755143 -0.002107394 0.001837856 -0.001126278 0.003808033 -0.002451319 -0.001302138 -0.002626212 0.000890484 -0.000599465 0.004662093 -0.001546459 -0.002752382 -0.004009787 0.002868070 0.003897818 0.000136131 0.008592488 0.002673288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549937733877 -783.549938201952 -0.000000468076 -783.549938199533 0.000000002419 -783.549938209056 -0.000000009522 -783.549938209268 -0.000000000212 -783.549938209260 0.000000000008 -783.549938209 6 7.811784255073e+02 -3.245243520616e+03 9.874952040319e+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) PT14487S Fri Sep 30 01:36:20 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 0.863567 -0.345498 -0.395178 -0.330552 -0.870777 0.473392 0.531136 0.265260 0.260721 0.314350 -0.736893 0.411472 -0.596850 0.278353 0.399939 0.343323 -0.606472 0.351769 -0.509094 0.260692 -0.626835 0.264176 0.00000 -24.66575 -24.64647 -24.64498 -19.17845 -19.17520 -19.16416 -19.15022 -19.14194 -19.13748 -6.87345 -1.21162 -1.16902 -1.16532 -1.07742 -1.06785 -1.05062 -1.04088 -1.03449 -1.02021 -0.60326 -0.59479 -0.59031 -0.57550 -0.56467 -0.55598 -0.54894 -0.53619 -0.51301 -0.50208 -0.46320 -0.45291 -0.43663 -0.43349 -0.42876 -0.41542 -0.40639 -0.40423 -0.39291 -0.38482 -0.38037 -0.37774 -0.37293 -0.35648 -0.34814 -0.33928 -0.33038 -0.02841 0.00674 0.01646 0.02151 0.05221 0.05925 0.07214 0.09334 0.09757 0.10399 0.10899 0.12038 0.12784 0.13677 0.14242 0.14952 0.15300 0.16198 0.16413 0.18079 0.18768 0.19398 0.20090 0.20233 0.20456 0.21546 0.22736 0.23247 0.24148 0.24691 0.25396 0.25666 0.26130 0.26988 0.27190 0.28053 0.28575 0.29465 0.30091 0.30200 0.30817 0.32637 0.33511 0.34274 0.35581 0.36380 0.37807 0.38655 0.39105 0.39846 0.41823 0.43740 0.46067 0.48011 0.48381 0.48871 0.50011 0.50628 0.51901 0.52842 0.54044 0.54851 0.55352 0.57115 0.58382 0.59095 0.60878 0.61827 0.64258 0.66111 0.66979 0.76927 0.89180 0.92444 0.93189 0.95203 0.96468 0.97438 0.98524 0.99550 1.00582 1.01771 1.01938 1.03254 1.03371 1.04123 1.06083 1.06790 1.08240 1.09863 1.13604 1.16795 1.21805 1.22326 1.24447 1.25083 1.26128 1.28007 1.29152 1.30290 1.30996 1.33054 1.34221 1.35473 1.36026 1.37045 1.39170 1.39470 1.40371 1.41028 1.42987 1.43906 1.45241 1.46277 1.47031 1.49110 1.49456 1.52798 1.55669 1.56310 1.57986 1.59837 1.60561 1.63487 1.66412 1.68668 1.69798 1.71008 1.73298 1.75099 1.76127 1.79474 1.85351 1.92626 1.98490 1.99649 2.00229 2.01264 2.04184 2.04505 2.11259 2.15345 2.18891 2.21525 2.24586 2.25906 2.27808 2.28614 2.33268 2.38100 2.40065 2.45042 2.47238 2.49712 2.53912 2.59508 2.61707 2.65002 2.65890 2.72617 2.74302 2.78745 2.80756 2.86042 3.04516 3.07031 3.08571 3.09428 3.10464 3.11657 3.13643 3.15151 3.16339 3.19735 3.24590 3.25184 3.28609 3.28633 3.30566 3.31284 3.32332 3.43185 3.61494 3.67007 3.68361 3.69168 3.70234 3.76521 3.77417 3.80353 3.80574 3.81430 3.83215 3.84611 3.86140 3.86974 3.87907 3.88305 3.90478 3.91632 3.92634 3.95318 3.98526 4.07207 4.24326 4.25595 4.37665 4.62678 4.65408 4.96483 4.97667 4.99443 4.99913 5.01021 5.09136 5.31988 5.34446 5.35976 5.38877 5.42877 5.48936 5.60329 5.60612 5.62261 5.65760 5.66627 5.78021 6.31678 6.32345 6.34316 6.39606 6.42428 6.45050 6.52304 6.59900 6.64915 14.54912 49.84233 49.85825 49.87688 49.88356 49.90993 49.96045 66.82993 66.84004 66.85464 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 0.832572 -0.325606 -0.416184 -0.324989 -0.785053 0.478676 0.511436 0.264522 0.267049 0.316109 -0.697080 0.394291 -0.614518 0.280932 0.379858 0.337570 -0.621238 0.349303 -0.553279 0.282402 -0.619850 0.263078 -0.00000 -1.85759655e+00 -3.12849323e-01 7.43177974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7215 -0.7952 1.8890 5.1472 -51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478 6.9858 -6.9815 -0.0043 8.3409 -3.5486 -1.6478 -24.1540 -37.5627 30.3246 -16.1423 19.6849 10.3296 -15.1945 -12.9327 -11.5932 6.6846 -906.2743 -953.8858 -332.0136 15.1203 -4.8611 59.9126 0.4129 -47.4480 -5.8039 -292.4384 -209.2859 -230.2068 -42.8590 4.6454 0.3511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499382 5.83E-9 9.254E-6 -6.969124,4.3189935,2.6501305,2.6678917,-3.1814865,-4.4173807 C01 [X(B1F3H12O6)] -0.98376 -1.272492 1.2303794 -0.000028926 -0.000026379 -0.000018715 0.000005899 -0.000009236 0.000004572 0.000000259 0.000010820 0.000005884 0.000005855 0.000015751 -0.000006851 -0.000003846 -0.000010998 -0.000002055 -0.000001104 0.000006292 -0.000003270 0.000019593 0.000009686 0.000011145 0.000004077 0.000001270 -0.000001778 0.000000301 0.000006759 -0.000005477 0.000003121 0.000002986 0.000002096 -0.000006151 0.000010281 0.000014172 0.000009131 0.000005181 -0.000008111 0.000007003 0.000007514 0.000009990 -0.000004441 -0.000007044 0.000002623 -0.000005326 -0.000012528 -0.000012730 -0.000004062 -0.000003218 -0.000003553 -0.000015198 -0.000013867 0.000018238 0.000009038 0.000010314 -0.000004893 0.000002144 -0.000000427 0.000004146 0.000002042 0.000002040 -0.000003686 0.000002868 -0.000002710 -0.000002322 -0.000002276 -0.000002487 0.000000577 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-BF3 CONF17 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; Optimization 6Agua-BF3 CONF17 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/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 18 19 21 2 3 4 5 22 6 7 13 11 19 17 21 12 15 17 14 16 19 18 21 20 22 1.3749 1.4596 1.3727 1.517 1.7339 0.9982 1.0557 1.6598 1.441 0.9634 0.9617 0.9625 0.9808 0.9821 1.7922 0.9633 0.9759 1.8101 0.9742 1.8852 0.969 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 7 7 12 6 6 14 11 9 9 12 8 8 15 10 10 18 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 12 18 18 15 20 20 18 22 22 109.2151 115.8322 107.7634 108.118 106.7639 108.7892 119.4334 111.4886 114.395 109.9495 107.5377 105.727 106.8304 110.196 102.8655 106.3151 159.329 121.0288 106.6312 110.9729 113.6364 104.3871 98.9869 122.3053 106.8355 104.059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 5 5 11 17 3 5 5 11 17 3 6 7 12 18 22 6 7 12 18 22 13 11 17 21 21 13 11 17 21 21 2 8 2 5 6 2 8 2 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0277 164.9144 164.8861 163.7601 170.4691 185.3099 182.1847 175.3076 186.4808 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 12 11 11 20 9 9 12 12 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 17 17 17 17 15 15 19 19 19 21 21 21 21 22 22 22 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 9 18 9 18 19 19 8 20 8 10 22 10 22 -59.4866 173.6753 56.7715 38.0593 163.592 -79.1623 46.3704 164.3797 -70.0877 133.7313 -93.7153 -97.2581 15.5183 27.0878 139.8642 -60.1907 51.0927 175.7501 -72.9665 -90.5799 31.5891 159.8436 -77.9874 -15.9739 98.372 90.3462 -19.763 110.1091 -85.8317 154.7504 143.7226 24.3047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00049 0.00145 0.00242 0.00266 0.00405 0.00548 0.00627 0.00716 0.00937 0.01034 0.01061 0.01175 0.01252 0.01370 0.01568 0.01624 0.01795 0.01882 0.01979 0.02279 0.02342 0.02441 0.02874 0.02990 0.03210 0.03728 0.04090 0.05116 0.05400 0.06257 0.06849 0.07041 0.07216 0.08326 0.09060 0.09851 0.11157 0.11435 0.11956 0.15671 0.18111 0.21168 0.25807 0.26986 0.32180 0.38857 0.41380 0.42899 0.45587 0.46436 0.47686 0.48591 0.49838 0.51260 0.53555 0.53679 0.53940 0.54140 0.65623 Angle between quadratic step and forces= 73.43 degrees. 1 2 0.00049836 0.00000040 0.00000041 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.59814 2.75832 2.59398 2.86663 3.27664 1.88636 1.99507 3.13660 2.72308 1.82050 1.81735 1.81883 1.85339 1.85594 3.38668 1.82036 1.84411 3.42066 1.84091 3.56248 1.83110 1.85168 1.90616 2.02165 1.88083 1.88701 1.86338 1.89873 2.08451 1.94584 1.99657 1.91898 1.87689 1.84528 1.86454 1.92328 1.79534 1.85555 2.78081 2.11235 1.86107 1.93684 1.98333 1.82190 1.72765 2.13463 1.86463 1.81617 3.03583 3.10717 2.87830 2.87781 2.85815 2.97525 3.23427 3.17972 3.05969 3.25470 -1.03824 3.03121 0.99085 0.66426 2.85522 -1.38164 0.80932 2.86897 -1.22326 2.33405 -1.63564 -1.69747 0.27085 0.47277 2.44109 -1.05053 0.89174 3.06742 -1.27351 -1.58092 0.55133 2.78980 -1.36114 -0.27880 1.71692 1.57684 -0.34493 1.92177 -1.49805 2.70090 2.50843 0.42420 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00006 -0.00005 0.00009 -0.00000 -0.00019 -0.00003 0.00039 0.00000 -0.00000 0.00000 -0.00004 -0.00006 0.00064 -0.00001 -0.00000 0.00050 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00005 0.00007 0.00000 -0.00029 -0.00000 -0.00023 0.00012 0.00009 0.00024 0.00008 0.00061 0.00008 0.00006 -0.00041 -0.00095 -0.00001 -0.00056 0.00020 0.00000 -0.00003 -0.00000 -0.00002 -0.00014 -0.00004 0.00018 -0.00006 0.00054 -0.00001 0.00002 0.00002 0.00049 0.00014 0.00004 0.00024 0.00027 0.00026 -0.00010 -0.00012 -0.00013 -0.00016 -0.00011 -0.00014 -0.00002 -0.00016 0.00016 0.00042 0.00008 0.00033 -0.00047 -0.00017 -0.00025 0.00006 0.00149 0.00008 0.00112 -0.00029 -0.00016 0.00009 0.00022 0.00017 0.00005 -0.00194 -0.00184 -0.00031 -0.00021 0.00003 -0.00002 0.00006 -0.00005 0.00009 -0.00000 -0.00019 -0.00003 0.00039 0.00000 -0.00000 0.00000 -0.00004 -0.00006 0.00064 -0.00001 -0.00000 0.00050 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00005 0.00007 0.00000 -0.00029 -0.00000 -0.00023 0.00012 0.00009 0.00024 0.00008 0.00061 0.00008 0.00006 -0.00041 -0.00095 -0.00001 -0.00056 0.00020 0.00000 -0.00003 -0.00000 -0.00002 -0.00014 -0.00004 0.00018 -0.00006 0.00054 -0.00001 0.00002 0.00002 0.00049 0.00014 0.00004 0.00024 0.00027 0.00026 -0.00010 -0.00012 -0.00013 -0.00016 -0.00011 -0.00014 -0.00002 -0.00016 0.00016 0.00042 0.00008 0.00033 -0.00047 -0.00017 -0.00025 0.00006 0.00149 0.00008 0.00112 -0.00028 -0.00016 0.00009 0.00022 0.00017 0.00005 -0.00194 -0.00184 -0.00031 -0.00021 2.59817 2.75830 2.59405 2.86658 3.27672 1.88635 1.99489 3.13658 2.72347 1.82050 1.81735 1.81883 1.85336 1.85588 3.38732 1.82035 1.84411 3.42117 1.84091 3.56249 1.83109 1.85167 1.90617 2.02165 1.88081 1.88697 1.86345 1.89873 2.08421 1.94584 1.99633 1.91910 1.87697 1.84553 1.86463 1.92390 1.79542 1.85561 2.78041 2.11140 1.86106 1.93628 1.98353 1.82190 1.72761 2.13463 1.86461 1.81603 3.03580 3.10736 2.87824 2.87835 2.85815 2.97527 3.23429 3.18021 3.05984 3.25474 -1.03800 3.03148 0.99111 0.66416 2.85510 -1.38177 0.80916 2.86885 -1.22340 2.33403 -1.63581 -1.69731 0.27126 0.47285 2.44142 -1.05100 0.89157 3.06717 -1.27345 -1.57943 0.55141 2.79092 -1.36142 -0.27895 1.71701 1.57706 -0.34476 1.92182 -1.49998 2.69907 2.50812 0.42399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.002549 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.265337e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 693.0429866431 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) -0.0230337755 0.000000 1.374875 0.000000 1.459638 2.311228 0.000000 1.372677 2.327923 2.293673 0.000000 1.516955 2.337526 2.389347 2.350905 0.000000 2.099281 2.441618 2.763064 3.206375 0.998218 0.000000 2.176854 3.268432 2.580556 2.738387 1.055748 1.682315 0.000000 3.582218 4.876887 3.336366 2.864234 3.998686 4.891949 3.511400 0.000000 5.323289 6.022397 4.783958 6.281192 4.422534 4.051818 3.834403 6.162260 0.000000 4.254654 4.317086 3.249359 5.456478 4.477841 4.053596 4.595655 6.176495 3.953420 0.000000 3.372121 4.588476 3.306483 3.688660 2.494102 2.980760 1.440993 3.256948 3.363697 5.009455 0.000000 3.788315 4.893952 3.443095 4.350077 2.924474 3.134292 1.972337 3.891724 2.431771 4.459328 0.980773 0.000000 3.393491 3.220594 3.697526 4.676664 2.646512 1.659819 3.164643 6.344943 3.874588 3.540764 4.187907 3.989285 0.000000 3.636669 3.089749 4.108029 4.902635 3.120161 2.187901 3.843849 6.905012 4.812381 3.958755 5.007225 4.892746 0.963292 0.000000 3.357227 4.685598 3.088818 3.428686 2.900627 3.551058 1.951468 2.367061 3.967523 5.133017 0.982120 1.576156 4.834864 5.607439 0.000000 3.409392 3.278791 3.327530 4.761872 2.958506 2.104429 3.363114 6.219344 3.575646 2.575865 4.238314 3.895029 0.975860 1.551897 4.767174 0.000000 4.648615 5.458018 3.975949 5.545660 3.917739 3.703332 3.275321 5.288443 0.961701 3.498816 2.750572 1.792151 3.805886 4.745025 3.201548 3.414438 0.000000 4.250153 4.893036 3.467239 5.294976 3.727273 3.401093 3.313193 5.372500 1.552467 2.533708 3.160271 2.326068 3.296159 4.172354 3.532130 2.710796 0.974170 0.000000 3.438192 4.754170 2.878626 3.095000 3.760522 4.540321 3.167067 0.963368 5.343918 5.406260 2.750963 3.197508 5.857210 6.492001 1.810136 5.632185 4.439954 4.518724 0.000000 2.742344 3.973348 1.998855 2.580717 3.352710 4.070392 2.981632 1.526721 5.250376 4.686196 2.950987 3.302770 5.305047 5.866439 2.182539 5.011434 4.325529 4.195991 0.968975 0.000000 3.555540 3.760630 2.684964 4.792735 3.583829 3.151240 3.671203 5.579955 3.330183 0.962481 4.136086 3.621457 2.784486 3.344261 4.349115 1.875250 2.835001 1.885181 4.828731 4.155215 0.000000 2.761241 3.100949 1.733921 3.924099 3.089433 2.897812 3.221371 4.758039 3.824041 1.559744 3.782327 3.461278 3.016716 3.520990 3.836024 2.265230 3.146765 2.326265 4.066553 3.305784 0.979867 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.9664,-.0134;.9801,-2.3118,.1871;.6688,-.228,1.1373;2.4799,-.5799,-.2256;.3444,-.5474,-1.2083;-.5368,-1.0161,-1.2206;.1995,.4947,-1.2951;2.7958,2.2123,.3295;-3.2971,1.8675,-.5258;-2.301,-.5925,2.4043;-.0198,1.9189,-1.2813;-.9006,2.0784,-.8806;-1.9915,-1.7586,-.9246;-1.8798,-2.7153,-.9106;.6462,2.2847,-.659;-2.1887,-1.4921,-.0068;-2.4715,1.9105,-.0345;-2.464,1.1432,.5657;1.8952,2.3304,.6504;1.6844,1.493,1.09;-1.9831,-.4138,1.5136;-1.0056,-.3689,1.5648; 0.9048000 0.7942431 0.5626934 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.86D-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 -783.549938209254 -783.549938209 1 7.811784245440e+02 -3.245243497620e+03 9.874951819996e+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= 3.09D+01 9.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.29D+00 2.22D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.29D-02 1.87D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-04 9.94D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.45D-07 4.94D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.88D-10 1.56D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.42D-13 4.21D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.77D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.828 2.028 67.941 -0.222 -0.360 59.623 80.605 2.180 78.943 -1.033 -1.037 73.581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3491.100S Fri Sep 30 01:44:21 2022 -24.66575 -24.64647 -24.64498 -19.17845 -19.17520 -19.16416 -19.15022 -19.14194 -19.13748 -6.87345 -1.21162 -1.16902 -1.16532 -1.07742 -1.06785 -1.05062 -1.04089 -1.03449 -1.02021 -0.60326 -0.59479 -0.59031 -0.57550 -0.56467 -0.55598 -0.54894 -0.53619 -0.51301 -0.50208 -0.46320 -0.45291 -0.43663 -0.43349 -0.42876 -0.41542 -0.40639 -0.40423 -0.39291 -0.38482 -0.38037 -0.37774 -0.37293 -0.35648 -0.34814 -0.33928 -0.33038 -0.02841 0.00674 0.01646 0.02151 0.05221 0.05925 0.07214 0.09334 0.09757 0.10399 0.10899 0.12038 0.12784 0.13677 0.14242 0.14952 0.15300 0.16198 0.16413 0.18079 0.18768 0.19398 0.20090 0.20233 0.20456 0.21546 0.22736 0.23247 0.24148 0.24691 0.25396 0.25666 0.26130 0.26988 0.27190 0.28053 0.28575 0.29465 0.30091 0.30200 0.30817 0.32637 0.33511 0.34274 0.35581 0.36380 0.37807 0.38655 0.39105 0.39846 0.41823 0.43740 0.46067 0.48011 0.48381 0.48871 0.50011 0.50628 0.51901 0.52842 0.54044 0.54851 0.55352 0.57115 0.58382 0.59095 0.60878 0.61827 0.64258 0.66111 0.66979 0.76927 0.89180 0.92444 0.93189 0.95203 0.96468 0.97438 0.98524 0.99550 1.00582 1.01771 1.01938 1.03254 1.03371 1.04123 1.06083 1.06790 1.08240 1.09863 1.13604 1.16795 1.21805 1.22326 1.24447 1.25083 1.26128 1.28007 1.29152 1.30290 1.30996 1.33054 1.34221 1.35473 1.36026 1.37045 1.39170 1.39470 1.40371 1.41028 1.42987 1.43906 1.45241 1.46277 1.47031 1.49110 1.49456 1.52798 1.55669 1.56310 1.57986 1.59837 1.60561 1.63487 1.66412 1.68668 1.69798 1.71008 1.73298 1.75099 1.76127 1.79474 1.85351 1.92626 1.98490 1.99649 2.00229 2.01264 2.04184 2.04505 2.11259 2.15345 2.18891 2.21525 2.24586 2.25906 2.27808 2.28614 2.33268 2.38100 2.40065 2.45042 2.47238 2.49712 2.53912 2.59508 2.61707 2.65002 2.65890 2.72617 2.74302 2.78745 2.80756 2.86042 3.04516 3.07031 3.08571 3.09428 3.10464 3.11657 3.13643 3.15151 3.16339 3.19735 3.24590 3.25184 3.28609 3.28633 3.30566 3.31284 3.32332 3.43185 3.61494 3.67007 3.68361 3.69168 3.70234 3.76521 3.77417 3.80353 3.80574 3.81430 3.83215 3.84611 3.86140 3.86974 3.87907 3.88305 3.90478 3.91632 3.92634 3.95318 3.98526 4.07207 4.24326 4.25595 4.37665 4.62678 4.65408 4.96483 4.97667 4.99443 4.99913 5.01021 5.09136 5.31988 5.34446 5.35976 5.38877 5.42877 5.48936 5.60329 5.60612 5.62261 5.65760 5.66627 5.78021 6.31678 6.32345 6.34316 6.39606 6.42428 6.45050 6.52304 6.59900 6.64915 14.54912 49.84233 49.85825 49.87688 49.88356 49.90993 49.96045 66.82993 66.84004 66.85464 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 0.832572 -0.325606 -0.416184 -0.324989 -0.785053 0.478676 0.511436 0.264522 0.267049 0.316109 -0.697080 0.394291 -0.614518 0.280932 0.379858 0.337570 -0.621239 0.349303 -0.553279 0.282402 -0.619850 0.263078 -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 0.832572 -0.325606 -0.416184 -0.324989 0.205058 0.077068 0.003985 -0.004886 -0.006355 -0.040663 0.00000 -1.85759634e+00 -3.12849373e-01 7.43177826e-01 6.98279469e+01 2.02760855e+00 6.79406556e+01 -2.22223991e-01 -3.60317363e-01 5.96233839e+01 -6.0854 -0.8237 -0.0012 -0.0011 -0.0004 4.3723 29.6065 43.8937 55.3456 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 29.5992 43.8906 55.3430 60.0057 70.7666 96.0666 107.4549 124.1267 176.7438 197.0073 202.3834 210.1218 220.7683 228.3686 228.8641 250.7692 289.0007 300.6967 341.4912 355.6949 361.2194 400.5878 404.4946 437.1398 461.3329 492.6533 494.4359 520.7169 569.0330 667.1317 678.7284 698.0709 725.1167 802.7121 837.2867 865.1957 880.1854 1016.6289 1054.9133 1122.5271 1224.0701 1363.4335 1633.8952 1640.8816 1645.5092 1657.2172 1689.2573 1788.7998 2237.9024 3181.1064 3488.4434 3513.9070 3545.2298 3605.6555 3649.9477 3749.1831 3865.6188 3873.0578 3877.0031 3886.7779 4.6651 4.8512 5.3751 4.9806 6.8294 6.7881 6.5803 3.2248 5.3561 2.0385 2.8927 2.2440 2.6666 3.8685 3.4149 5.6080 2.6295 1.5694 1.7623 1.4665 1.5509 3.7705 1.1218 1.2670 1.2558 4.6606 6.0653 5.7904 1.2186 1.1124 1.0589 1.0749 8.9804 1.0582 1.0570 8.2094 1.0842 1.6796 2.1235 2.1055 1.3924 1.3998 1.0796 1.0780 1.0813 1.0728 1.0684 1.0575 1.1079 1.0689 1.0514 1.0755 1.0655 1.0600 1.0577 1.0524 1.0699 1.0742 1.0691 1.0708 0.0024 0.0055 0.0097 0.0106 0.0202 0.0369 0.0448 0.0293 0.0986 0.0466 0.0698 0.0584 0.0766 0.1189 0.1054 0.2078 0.1294 0.0836 0.1211 0.1093 0.1192 0.3565 0.1081 0.1427 0.1575 0.6665 0.8736 0.9250 0.2325 0.2917 0.2874 0.3086 2.7820 0.4017 0.4366 3.6207 0.4949 1.0228 1.3923 1.5632 1.2292 1.5331 1.6980 1.7100 1.7251 1.7360 1.7963 1.9937 3.2693 6.3732 7.5386 7.8245 7.8900 8.1197 8.3017 8.7153 9.4192 9.4942 9.4678 9.5312 4.7088 8.2580 11.8668 7.8437 3.1634 1.7296 3.0005 34.8896 5.4596 76.9798 13.2005 5.8126 94.9319 18.0353 36.1045 33.9649 19.2108 42.1396 2.4808 95.8674 67.2912 98.6393 107.2559 18.5999 43.9463 13.1059 5.5419 94.4161 239.6195 206.3075 113.2325 142.7194 19.7912 103.0811 59.3307 227.4073 234.0176 222.5443 279.5255 149.2502 410.0157 130.9216 72.7022 56.6384 96.5202 1.5925 29.1284 71.3862 2475.6859 999.6805 365.3578 231.2758 1272.3349 470.1582 418.0165 163.0949 115.0498 143.8320 66.5078 92.2892 -0.03 0.04 0.05 -0.00 0.04 0.06 -0.09 0.05 0.02 -0.02 0.06 0.10 0.01 0.00 0.01 0.04 -0.04 -0.04 -0.03 -0.00 -0.00 0.06 -0.40 -0.37 -0.02 0.38 0.34 -0.12 -0.21 -0.12 -0.05 -0.01 -0.01 -0.01 0.01 0.06 0.07 -0.11 -0.12 0.13 -0.10 -0.09 0.01 0.00 -0.08 0.00 -0.10 -0.14 0.07 0.10 0.22 -0.01 0.01 0.09 0.16 -0.04 -0.21 -0.01 0.10 -0.03 -0.09 -0.13 -0.09 -0.10 -0.09 -0.05 0.02 -0.04 -0.04 0.10 -0.05 -0.07 -0.01 -0.09 -0.02 -0.00 0.04 -0.04 -0.01 -0.05 -0.02 0.00 -0.09 0.00 -0.03 -0.06 -0.02 -0.10 0.10 0.19 -0.07 0.51 0.21 -0.05 0.22 -0.07 -0.01 -0.05 -0.01 -0.02 0.01 -0.05 0.09 -0.21 0.10 0.27 -0.19 0.32 -0.03 -0.06 0.01 0.01 -0.05 0.03 0.03 0.27 0.06 -0.02 0.21 -0.01 -0.15 -0.02 0.11 -0.10 -0.07 0.04 -0.05 0.17 -0.08 -0.05 0.12 -0.09 0.01 0.02 0.01 0.21 -0.02 -0.11 -0.07 -0.14 0.07 -0.04 0.22 0.02 -0.04 0.01 0.04 -0.04 0.01 0.07 -0.03 0.01 0.05 0.02 -0.63 -0.31 -0.01 -0.17 -0.26 -0.11 0.16 0.05 0.01 0.02 0.06 -0.00 0.04 0.02 -0.06 0.04 0.09 -0.14 0.03 0.06 0.01 -0.02 0.07 -0.08 0.03 0.08 -0.09 -0.03 -0.14 -0.09 0.01 -0.09 0.18 -0.18 -0.05 -0.03 -0.04 0.12 -0.09 0.08 0.04 -0.09 0.02 0.04 0.06 -0.04 0.02 0.18 -0.04 0.05 -0.02 -0.05 -0.00 0.03 0.08 0.04 0.05 -0.12 -0.00 0.04 -0.10 0.01 0.04 -0.13 -0.06 -0.14 0.06 0.08 0.04 0.14 0.19 0.01 -0.08 0.02 -0.02 -0.14 -0.12 -0.01 -0.14 -0.10 -0.16 0.24 -0.09 -0.59 0.19 -0.29 -0.03 -0.09 -0.14 -0.11 0.15 -0.05 0.10 0.06 0.11 0.08 0.05 0.10 -0.17 0.03 -0.02 -0.18 0.03 -0.01 -0.00 -0.03 0.02 0.00 -0.07 0.00 -0.09 0.06 -0.05 -0.02 0.05 -0.05 -0.15 0.04 -0.06 -0.10 0.13 -0.02 -0.07 0.02 -0.07 -0.10 0.07 -0.00 0.05 0.03 -0.14 0.00 -0.10 0.25 0.24 0.03 0.12 -0.10 -0.08 0.16 0.22 0.05 -0.18 0.24 0.03 -0.13 -0.00 -0.09 0.13 0.18 -0.07 0.18 0.22 -0.01 -0.14 -0.03 -0.09 0.12 0.32 -0.14 -0.01 0.23 -0.10 0.04 -0.04 0.00 0.11 -0.19 0.03 0.08 -0.08 -0.13 0.15 -0.08 -0.14 0.15 0.03 -0.03 -0.01 -0.09 -0.04 -0.17 -0.09 -0.10 -0.02 0.08 -0.10 0.21 0.19 0.09 -0.09 0.17 0.13 -0.09 0.13 0.08 -0.07 -0.14 -0.22 -0.12 -0.08 -0.04 0.13 -0.05 0.01 0.17 -0.11 0.06 -0.13 -0.11 -0.04 -0.10 0.21 0.14 0.09 0.35 0.16 0.20 -0.14 0.10 -0.13 0.15 0.20 0.06 -0.03 -0.04 0.05 -0.02 0.03 0.13 -0.12 -0.08 -0.13 -0.22 -0.02 -0.05 -0.05 0.08 0.18 -0.05 0.02 0.16 -0.00 0.01 0.09 -0.04 -0.00 -0.04 0.17 -0.11 0.25 -0.02 -0.01 -0.03 -0.12 0.15 0.23 -0.10 0.11 0.14 -0.07 0.15 0.09 -0.20 -0.38 -0.07 0.01 0.08 0.09 0.05 0.03 -0.09 -0.02 0.14 -0.20 -0.02 0.16 -0.21 -0.03 -0.05 -0.07 0.08 -0.03 -0.12 -0.03 0.13 -0.17 -0.02 -0.11 -0.04 0.10 0.02 -0.05 0.17 -0.02 -0.09 -0.16 -0.08 -0.08 -0.36 0.04 0.07 0.12 -0.05 -0.08 0.12 -0.08 -0.01 -0.02 -0.05 0.03 0.02 -0.08 -0.10 -0.03 -0.14 0.07 -0.03 -0.00 0.06 -0.02 0.01 0.05 -0.03 0.02 0.03 0.01 0.01 0.05 0.15 0.75 -0.04 0.07 -0.04 -0.05 -0.08 0.03 -0.00 0.03 0.03 0.01 0.04 0.03 0.03 -0.03 -0.02 0.01 0.01 -0.02 0.01 0.04 0.06 -0.02 -0.05 -0.02 0.00 0.04 -0.00 -0.01 0.04 -0.00 -0.01 0.06 0.25 -0.09 0.43 0.11 -0.20 -0.05 -0.01 -0.00 -0.05 -0.05 0.01 -0.05 0.02 -0.02 -0.04 0.02 -0.04 -0.06 0.00 0.01 -0.04 0.07 0.08 0.00 0.03 -0.02 0.04 -0.02 -0.10 -0.06 0.09 0.04 -0.06 0.04 -0.10 0.19 -0.27 0.09 0.18 0.45 -0.03 -0.08 -0.10 0.12 -0.08 -0.17 0.17 -0.05 -0.08 -0.12 -0.02 -0.08 -0.05 -0.06 -0.09 0.10 -0.03 -0.02 -0.14 0.19 -0.22 0.08 0.25 -0.20 0.12 -0.04 -0.03 -0.04 0.05 -0.05 -0.02 0.15 0.29 -0.07 0.16 0.19 -0.14 0.03 -0.02 0.00 0.01 -0.02 0.01 0.04 -0.02 -0.00 0.03 -0.06 -0.06 0.01 -0.01 0.01 0.01 -0.00 0.00 0.02 -0.03 0.01 -0.11 -0.56 -0.16 -0.15 0.25 0.25 -0.09 0.11 0.06 -0.01 0.01 -0.00 -0.03 -0.02 -0.04 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.05 0.08 -0.01 -0.09 -0.01 -0.08 0.01 -0.08 0.00 -0.08 -0.09 -0.00 0.05 0.15 0.05 -0.36 0.38 0.30 -0.10 0.08 0.04 -0.10 0.03 0.02 -0.04 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 -0.03 -0.02 -0.04 0.01 0.07 -0.01 -0.04 -0.04 -0.02 -0.03 -0.02 -0.00 -0.04 -0.02 -0.12 -0.53 -0.16 0.04 -0.09 -0.11 0.23 -0.13 -0.12 -0.01 -0.03 0.01 -0.01 -0.00 -0.01 0.01 0.04 0.11 -0.08 0.03 0.08 -0.02 0.02 -0.01 0.13 0.06 0.14 -0.02 0.06 -0.02 0.06 0.04 -0.05 0.03 0.13 0.04 -0.33 0.36 0.30 0.21 -0.07 -0.11 0.22 -0.05 -0.13 0.03 0.01 -0.02 -0.01 0.01 -0.02 0.03 0.02 -0.01 0.04 -0.03 -0.01 0.03 0.04 -0.00 0.06 0.02 -0.01 -0.01 0.08 0.07 -0.15 -0.23 -0.15 0.41 -0.37 -0.54 -0.12 -0.02 0.03 0.00 -0.04 0.14 0.02 -0.03 0.20 -0.04 -0.04 0.01 -0.05 -0.04 -0.05 0.06 -0.04 0.10 -0.03 -0.10 0.03 0.09 0.09 -0.03 0.10 0.10 -0.01 -0.10 0.02 -0.09 -0.24 0.13 0.06 -0.08 -0.05 0.04 -0.08 -0.09 0.07 0.00 0.01 -0.02 -0.00 0.01 0.00 0.02 0.01 0.01 0.01 -0.01 -0.03 0.00 0.02 0.02 -0.02 0.05 0.06 -0.00 0.05 0.05 -0.08 0.09 -0.17 -0.17 0.63 0.34 -0.08 -0.07 -0.16 -0.02 -0.04 0.12 -0.06 -0.08 0.04 0.03 0.12 0.14 0.07 0.12 0.19 -0.06 -0.04 0.18 0.03 0.16 0.13 0.10 -0.09 -0.06 -0.13 -0.17 -0.17 -0.06 -0.02 -0.06 0.08 -0.06 -0.07 -0.06 -0.05 -0.14 -0.06 0.02 -0.11 -0.07 -0.01 -0.01 -0.03 -0.02 0.02 -0.02 -0.03 0.04 -0.09 0.06 -0.04 -0.04 -0.03 0.01 -0.05 -0.02 -0.03 -0.02 0.00 0.04 -0.12 0.01 -0.25 -0.25 0.47 0.25 0.19 -0.23 0.20 0.07 -0.10 0.12 0.01 -0.04 -0.05 0.13 0.02 -0.16 0.25 0.04 -0.10 0.00 -0.12 0.21 0.09 0.04 -0.18 0.00 0.07 -0.15 -0.11 0.16 -0.03 -0.05 0.02 -0.06 0.04 0.02 0.01 0.10 -0.01 0.22 0.11 0.00 0.15 -0.05 -0.03 -0.00 0.01 -0.03 0.09 -0.02 -0.05 0.04 -0.09 0.02 -0.14 -0.07 -0.05 0.03 -0.11 -0.01 0.07 0.00 -0.07 0.00 0.00 -0.04 0.04 0.30 -0.58 -0.36 -0.17 -0.00 -0.12 0.01 -0.02 -0.01 0.06 -0.02 0.10 0.24 0.14 -0.01 0.30 0.15 -0.00 0.07 -0.01 -0.08 0.14 0.14 -0.02 0.00 -0.03 0.10 0.11 0.01 0.14 -0.01 0.02 -0.01 -0.08 0.05 0.00 -0.07 0.05 -0.07 -0.07 0.02 0.02 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.05 -0.01 0.13 0.02 -0.00 -0.16 -0.10 -0.13 -0.25 -0.10 0.22 0.06 0.06 -0.05 0.40 0.07 0.06 0.37 0.18 -0.07 -0.06 -0.03 0.01 0.03 -0.02 0.13 0.37 -0.07 0.20 -0.08 0.06 -0.02 -0.21 -0.07 0.15 -0.12 -0.11 0.10 -0.16 -0.00 -0.16 -0.20 0.09 -0.00 0.02 0.06 -0.07 0.02 0.07 -0.11 -0.01 -0.06 0.01 0.10 -0.05 0.09 -0.10 -0.01 -0.08 -0.01 -0.07 -0.00 -0.03 -0.01 0.00 -0.05 0.02 0.03 -0.01 -0.03 0.05 -0.06 0.02 -0.10 0.00 0.13 0.03 0.04 0.54 0.12 -0.03 0.20 0.05 -0.04 0.18 0.03 0.05 -0.00 0.01 -0.25 -0.04 -0.46 -0.05 0.17 0.08 0.06 -0.34 0.10 0.04 0.01 -0.03 0.09 -0.13 -0.19 -0.04 -0.01 -0.03 -0.01 -0.05 -0.10 0.05 -0.02 0.02 0.05 -0.00 -0.00 -0.01 0.02 -0.01 -0.07 0.03 -0.06 0.04 0.01 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 0.02 -0.03 0.05 -0.01 -0.01 -0.02 0.02 -0.01 0.05 -0.02 0.11 -0.02 -0.07 0.57 0.10 0.03 -0.10 -0.02 0.04 -0.06 -0.02 0.06 0.02 0.03 -0.29 -0.03 -0.51 0.05 -0.10 -0.03 0.10 -0.38 0.15 -0.04 0.01 0.03 -0.02 -0.17 -0.19 0.01 0.01 0.01 -0.01 0.02 0.03 -0.02 -0.02 -0.00 -0.03 0.01 0.03 -0.01 0.00 -0.01 0.06 -0.02 -0.07 -0.03 0.08 -0.03 0.01 -0.06 0.04 -0.09 0.02 0.09 -0.07 -0.03 0.09 -0.09 0.02 0.07 0.19 -0.04 0.51 0.08 0.21 -0.15 0.21 -0.38 0.00 -0.00 -0.03 0.01 0.09 0.00 0.20 0.04 0.01 -0.00 -0.10 -0.01 -0.14 0.16 0.02 -0.20 0.07 -0.07 0.02 -0.00 -0.02 -0.00 -0.30 -0.01 0.01 0.01 0.00 -0.04 -0.26 0.05 -0.07 -0.00 0.04 0.01 0.00 0.18 -0.14 -0.00 0.01 -0.01 0.05 -0.01 -0.03 -0.02 0.05 -0.03 0.01 -0.04 0.02 -0.05 0.02 0.05 -0.09 0.09 0.10 -0.02 0.04 0.05 0.03 -0.02 0.08 -0.05 -0.08 0.06 -0.11 0.59 0.08 -0.00 -0.06 -0.00 -0.01 -0.00 -0.04 -0.03 0.04 -0.03 0.59 0.11 0.27 0.00 -0.03 -0.02 -0.18 0.13 -0.09 -0.02 0.02 0.00 0.16 -0.06 -0.09 0.01 0.00 0.00 -0.04 0.02 0.01 0.02 -0.06 -0.00 0.02 -0.13 0.06 0.01 -0.01 0.00 -0.03 0.01 0.06 0.00 -0.07 0.03 -0.02 0.05 -0.04 0.07 0.00 -0.06 0.05 0.06 -0.08 0.07 0.00 -0.03 0.23 -0.02 0.57 0.09 0.28 -0.19 0.03 0.22 0.06 -0.03 0.02 0.02 0.06 0.00 0.23 -0.04 -0.00 -0.01 0.20 0.03 0.13 0.13 0.10 -0.21 -0.04 0.05 -0.02 -0.01 -0.01 0.00 -0.23 -0.16 -0.19 0.01 -0.00 -0.05 -0.27 0.05 -0.08 0.03 -0.02 0.01 0.03 -0.00 -0.00 -0.01 0.04 -0.03 0.06 0.06 0.08 -0.17 -0.09 0.03 0.03 -0.09 -0.12 0.09 0.23 0.04 0.09 0.28 -0.02 0.09 0.34 0.08 0.03 0.09 0.00 -0.07 -0.07 0.08 0.33 -0.14 0.08 0.03 -0.14 -0.05 -0.03 -0.19 -0.12 -0.03 -0.01 0.04 0.10 0.00 -0.30 -0.04 -0.08 0.01 0.01 -0.32 0.13 -0.03 0.01 0.00 -0.00 0.11 0.13 0.02 0.01 0.01 0.15 0.06 0.17 -0.00 0.01 -0.01 0.02 -0.02 -0.31 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.05 -0.06 -0.04 -0.05 0.01 0.05 0.16 -0.02 0.40 -0.25 -0.23 0.40 -0.27 -0.01 -0.11 -0.00 -0.02 0.04 -0.02 0.13 -0.06 0.02 -0.01 0.01 -0.31 -0.05 0.02 0.04 0.06 -0.05 0.04 0.08 -0.02 -0.00 0.01 -0.04 0.39 0.13 0.11 0.01 0.00 -0.04 -0.19 0.04 -0.07 0.00 0.01 -0.01 0.00 -0.18 0.21 -0.03 0.01 0.01 0.05 0.00 -0.01 -0.03 0.02 0.02 -0.02 -0.05 -0.02 0.01 0.04 -0.01 0.04 0.00 -0.11 -0.01 0.05 -0.01 -0.04 0.02 -0.12 0.09 0.18 -0.17 -0.53 -0.12 -0.23 0.01 -0.02 -0.02 0.02 -0.05 0.03 -0.02 -0.01 -0.01 -0.05 -0.02 0.04 0.01 -0.06 0.00 0.29 0.07 0.04 -0.02 -0.00 0.03 -0.11 -0.22 -0.25 -0.00 0.00 0.01 0.07 -0.01 0.03 0.05 0.02 0.01 0.02 0.03 0.54 0.00 -0.03 -0.01 -0.01 -0.04 0.02 0.04 0.00 -0.04 -0.01 0.04 0.03 0.00 -0.00 -0.02 -0.10 0.18 0.08 0.09 0.01 0.01 0.02 -0.04 0.07 -0.08 -0.08 0.14 -0.14 -0.27 -0.12 -0.00 -0.00 0.01 -0.04 -0.02 -0.05 -0.06 0.02 0.02 0.55 0.08 -0.41 -0.04 0.08 -0.00 0.17 -0.41 0.19 0.00 0.00 -0.01 0.12 0.05 0.05 0.00 0.00 -0.00 -0.09 -0.02 -0.10 -0.00 0.03 -0.01 -0.02 0.06 0.15 0.01 0.16 -0.07 0.05 0.23 0.03 -0.00 -0.14 0.08 0.12 -0.11 0.08 -0.20 -0.12 -0.18 -0.24 -0.11 0.11 -0.22 -0.17 -0.25 0.06 0.08 0.13 -0.01 -0.00 0.03 -0.03 -0.10 -0.03 -0.01 0.03 0.02 0.04 0.11 0.06 -0.00 0.03 -0.01 0.30 0.06 -0.18 0.07 -0.25 0.09 0.03 -0.16 0.06 0.01 -0.00 -0.01 0.03 -0.00 -0.01 -0.01 -0.01 -0.03 0.17 0.19 0.42 0.00 0.02 0.00 0.01 -0.04 0.03 0.16 -0.01 -0.07 -0.18 0.04 0.07 -0.09 -0.17 -0.23 0.24 0.14 -0.01 -0.10 0.00 0.24 -0.05 -0.12 0.32 -0.12 -0.01 0.18 -0.04 0.02 -0.12 0.09 0.17 -0.16 -0.35 -0.15 -0.17 0.01 -0.02 -0.02 0.05 0.05 0.03 0.01 -0.01 -0.02 -0.11 -0.02 0.06 0.04 -0.01 -0.05 0.04 0.10 -0.04 -0.01 -0.01 0.02 -0.09 -0.19 -0.21 -0.00 0.01 0.01 0.03 -0.05 -0.08 0.05 0.03 0.02 0.03 -0.19 0.31 -0.10 -0.05 -0.17 0.06 -0.04 0.17 0.21 -0.11 -0.13 -0.08 0.02 0.18 -0.16 0.25 -0.13 -0.06 0.12 -0.30 -0.18 0.36 0.03 -0.05 -0.11 -0.10 0.01 0.03 -0.04 -0.01 0.13 0.04 0.02 -0.09 -0.03 0.05 -0.02 0.03 0.06 -0.01 0.00 -0.41 -0.06 0.18 0.09 -0.05 -0.11 -0.01 0.22 -0.08 -0.02 -0.00 0.01 -0.06 0.00 0.01 0.02 0.03 0.03 -0.12 -0.08 -0.22 -0.03 -0.01 0.00 -0.02 -0.13 -0.04 0.00 -0.02 0.01 -0.01 -0.06 0.01 0.02 0.02 -0.04 -0.02 0.03 0.00 0.01 0.02 0.01 0.03 0.00 -0.04 -0.03 0.03 0.01 0.11 0.11 0.25 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.27 0.15 0.03 0.01 0.01 0.00 0.00 -0.00 0.04 -0.04 -0.06 -0.01 -0.03 -0.05 0.30 0.33 0.77 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.12 -0.19 -0.10 0.00 0.03 -0.01 -0.02 -0.01 -0.04 -0.08 0.08 0.06 0.21 0.08 -0.00 -0.00 0.00 0.03 0.11 0.01 -0.03 0.00 -0.02 0.04 0.01 0.09 0.06 -0.04 -0.04 0.63 0.11 0.10 0.01 -0.00 -0.01 -0.04 0.15 0.18 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.01 -0.05 0.59 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.06 0.07 0.05 0.00 -0.05 -0.04 0.02 -0.10 -0.05 0.07 0.05 -0.19 0.19 -0.06 -0.01 0.02 -0.01 0.14 -0.21 0.41 0.00 -0.00 0.01 -0.01 -0.00 -0.07 0.19 -0.06 -0.18 -0.08 -0.05 0.00 0.00 -0.02 -0.03 -0.30 0.40 0.50 -0.01 -0.00 0.01 0.09 0.02 0.10 0.03 -0.01 -0.02 0.02 -0.18 0.14 0.01 -0.00 0.02 -0.00 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 0.06 -0.07 -0.05 -0.19 -0.00 0.06 -0.10 0.01 -0.22 -0.08 -0.03 0.12 0.08 -0.11 0.02 -0.03 -0.02 -0.00 0.22 0.42 0.36 -0.00 0.01 0.00 0.09 0.02 -0.03 0.40 -0.15 -0.38 -0.03 -0.04 0.01 -0.01 0.00 -0.01 0.23 -0.16 -0.22 -0.01 0.00 0.03 0.09 -0.03 0.01 -0.01 0.01 0.01 -0.00 -0.09 -0.09 0.14 -0.15 -0.10 -0.07 -0.29 0.05 -0.14 0.18 0.27 0.29 0.11 -0.04 -0.21 0.11 -0.25 -0.28 0.22 0.02 -0.09 0.20 -0.14 0.02 0.02 0.03 0.04 0.05 -0.08 -0.09 -0.03 -0.05 0.01 -0.01 -0.01 -0.07 -0.18 -0.09 0.03 -0.01 0.00 -0.11 -0.02 -0.03 -0.11 -0.13 0.21 -0.32 -0.01 -0.07 -0.00 0.00 0.01 -0.07 0.01 0.02 0.01 0.01 0.00 -0.06 -0.04 -0.12 0.02 0.01 0.00 0.04 -0.15 0.06 -0.01 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.08 0.15 0.27 0.08 0.01 0.01 -0.01 -0.00 -0.02 -0.03 -0.06 0.05 -0.09 -0.05 -0.05 -0.01 -0.01 0.00 0.02 0.04 0.05 0.02 -0.01 0.01 -0.10 -0.02 -0.00 0.05 0.05 -0.09 -0.51 -0.04 -0.11 0.00 0.01 -0.00 0.08 -0.02 -0.03 -0.00 -0.00 -0.00 0.04 0.03 0.08 0.02 -0.03 -0.00 -0.03 0.71 0.20 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.01 0.10 -0.12 0.04 -0.29 -0.01 0.14 0.02 -0.02 0.04 0.09 0.09 -0.13 -0.09 0.04 -0.04 -0.01 -0.01 -0.00 -0.04 0.58 -0.34 -0.00 0.01 0.01 0.08 0.02 -0.07 0.00 -0.31 0.18 -0.20 -0.08 -0.01 0.01 -0.03 0.01 -0.27 0.16 0.24 0.01 0.01 0.00 -0.08 -0.03 -0.12 0.02 -0.00 -0.01 0.01 -0.01 0.08 0.06 0.10 0.73 -0.01 -0.04 -0.05 0.02 -0.06 -0.15 0.04 0.01 -0.06 -0.15 0.11 -0.16 -0.12 0.19 -0.26 -0.05 -0.11 -0.26 0.01 -0.02 0.05 0.01 -0.01 0.00 0.04 0.01 -0.00 0.02 -0.08 0.03 -0.02 0.03 -0.15 0.04 0.01 0.01 -0.06 0.00 -0.00 -0.05 0.22 -0.11 -0.13 0.02 -0.04 0.01 -0.01 -0.00 -0.05 0.05 0.07 -0.01 -0.02 -0.00 -0.02 -0.01 -0.04 0.02 -0.01 -0.01 -0.03 0.14 0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.03 0.02 0.03 0.01 0.28 -0.03 0.07 -0.06 0.05 0.05 -0.08 -0.03 0.03 -0.01 0.01 -0.04 0.03 -0.03 0.27 -0.22 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.07 0.70 -0.36 0.05 0.01 0.01 0.00 -0.01 0.01 -0.12 0.05 0.09 -0.01 -0.03 -0.00 0.17 0.07 0.25 0.00 0.00 -0.00 0.01 -0.11 -0.00 0.16 -0.14 0.02 -0.00 0.07 -0.01 -0.01 0.01 0.01 -0.07 -0.01 0.01 -0.01 0.01 -0.03 -0.29 0.51 0.49 0.24 -0.02 -0.04 -0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 0.03 0.02 -0.02 -0.02 0.00 0.02 0.27 -0.04 0.00 -0.02 -0.02 -0.15 -0.03 0.09 0.06 -0.19 0.01 0.34 0.13 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.12 -0.05 0.20 -0.20 0.01 -0.00 0.09 -0.01 -0.02 0.01 0.01 -0.07 -0.00 0.01 -0.04 0.02 -0.01 0.24 -0.40 -0.49 -0.31 0.01 0.31 0.00 0.03 -0.01 -0.01 -0.00 0.02 -0.08 -0.03 -0.04 0.02 0.01 -0.01 0.00 -0.29 0.08 0.01 0.02 0.02 0.16 0.04 -0.10 -0.07 0.12 0.01 -0.29 -0.10 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.06 0.01 -0.00 0.00 0.01 0.08 0.04 0.18 0.20 -0.02 -0.01 -0.09 0.02 -0.01 -0.01 -0.00 -0.09 -0.03 0.01 0.01 0.03 -0.05 0.18 -0.36 0.70 -0.38 0.01 0.05 -0.01 0.02 -0.02 -0.02 -0.02 0.03 0.03 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.25 0.06 -0.01 0.00 -0.02 0.00 0.00 0.05 -0.05 0.12 -0.01 0.13 0.00 0.02 -0.00 0.00 -0.00 0.02 -0.02 -0.03 0.00 -0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.13 -0.07 0.06 0.01 0.03 -0.01 0.01 -0.00 -0.00 0.04 0.01 -0.01 0.02 -0.01 -0.05 -0.01 0.00 0.41 -0.28 0.11 0.76 0.01 -0.04 0.05 -0.02 -0.03 0.03 0.06 -0.00 0.02 0.01 0.02 -0.03 0.02 -0.24 0.12 -0.00 -0.00 -0.01 -0.02 -0.00 0.05 -0.04 -0.08 0.10 0.12 0.02 0.01 -0.00 0.01 -0.00 0.03 -0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.09 0.15 -0.02 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.05 0.00 -0.25 0.41 -0.47 0.19 0.02 0.65 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 0.09 0.01 -0.00 0.01 -0.06 -0.01 -0.01 -0.02 -0.16 0.10 -0.05 0.02 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.10 0.31 -0.20 0.45 -0.01 0.15 0.00 -0.00 -0.00 0.01 0.02 0.03 0.00 0.01 -0.01 -0.04 0.00 0.19 -0.04 0.01 0.03 -0.01 -0.22 0.05 -0.03 -0.03 0.00 0.40 0.11 0.14 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.04 -0.04 -0.07 0.57 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.33 0.16 0.09 0.29 -0.18 -0.11 0.01 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.01 -0.03 0.03 0.09 0.00 -0.38 -0.04 0.02 0.02 0.01 0.43 -0.11 -0.03 -0.02 0.00 0.39 0.10 0.13 -0.02 0.03 -0.01 0.36 -0.13 -0.08 0.00 -0.01 0.01 0.01 0.05 -0.17 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.02 -0.51 0.24 -0.05 -0.17 0.11 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.02 -0.07 -0.00 0.28 0.01 0.00 -0.02 -0.01 -0.32 0.09 0.02 0.01 -0.00 -0.23 -0.06 -0.07 -0.04 0.04 -0.01 0.56 -0.20 -0.12 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.05 0.02 -0.08 -0.26 0.16 0.38 0.02 0.13 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.03 0.03 0.09 0.00 -0.37 0.02 0.00 -0.02 -0.03 0.44 -0.13 0.03 0.02 -0.00 -0.34 -0.10 -0.13 -0.00 0.00 -0.00 0.06 -0.02 -0.01 -0.02 0.00 -0.03 -0.03 -0.09 0.47 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.02 -0.03 0.07 0.06 -0.01 -0.00 -0.04 0.03 0.05 -0.05 0.01 -0.00 0.00 -0.01 0.04 0.05 -0.32 -0.34 -0.51 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.53 -0.23 -0.40 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.02 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.02 0.21 -0.48 0.13 0.77 0.16 0.22 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.11 -0.01 -0.00 0.00 0.00 0.04 0.01 -0.03 0.05 -0.12 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 0.02 0.05 -0.02 -0.11 0.97 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.07 0.05 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.03 -0.00 0.87 0.47 0.05 0.01 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.00 0.01 0.00 0.01 0.03 -0.01 -0.09 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.08 0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.04 -0.36 0.06 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 0.63 0.36 0.55 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.05 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.01 0.05 0.00 0.02 0.03 0.01 -0.06 -0.06 -0.00 0.01 0.71 -0.14 -0.31 -0.00 0.00 0.00 -0.00 0.01 0.00 0.21 0.13 0.20 0.01 -0.01 -0.04 -0.00 -0.01 0.01 0.01 0.19 -0.16 0.00 0.00 -0.00 -0.01 -0.05 0.03 0.03 0.00 0.00 -0.45 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.04 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.02 0.11 -0.03 -0.00 0.00 0.38 -0.08 -0.17 0.00 -0.00 -0.02 0.01 -0.03 -0.01 0.13 0.07 0.12 -0.06 0.08 0.26 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.00 -0.01 0.82 0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.06 -0.01 0.05 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.16 0.03 0.07 0.01 -0.01 -0.05 0.02 -0.14 -0.02 -0.03 -0.02 -0.03 -0.18 0.24 0.77 -0.00 -0.02 0.02 -0.01 0.37 -0.30 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.16 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.14 -0.01 0.10 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.11 0.02 0.05 -0.01 0.00 0.03 -0.01 0.10 0.01 -0.02 -0.01 -0.02 0.09 -0.13 -0.41 -0.01 -0.04 0.03 -0.02 0.64 -0.51 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.27 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.32 0.01 0.12 0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.02 0.23 0.79 -0.44 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.02 -0.04 -0.02 0.10 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 -0.11 0.97 0.01 -0.00 -0.00 -0.00 -0.03 0.02 0.15 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.86 -0.09 -0.31 -0.00 -0.00 -0.00 0.08 0.04 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.03 0.05 0.28 -0.14 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.19 -0.02 -0.07 0.12 0.00 0.07 -0.33 -0.18 0.87 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.10 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.07 -0.04 0.03 0.01 -0.05 -0.11 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.83 0.02 0.51 0.05 0.02 -0.12 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.05 0.01 -0.04 -0.02 -0.15 0.10 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 176.06790 1994.62990 2272.27799 3207.32603 0.98245 0.18644 -0.00538 -0.18644 0.98247 7.8E-4 0.00543 2.4E-4 0.99999 asymmetric 1 0.04342 0.03812 0.02701 0.90480 0.79424 0.56269 431829.0 42.59 63.15 79.63 86.33 101.82 138.22 154.60 178.59 254.29 283.45 291.18 302.32 317.64 328.57 329.28 360.80 415.81 432.64 491.33 511.77 519.71 576.36 581.98 628.95 663.76 708.82 711.38 749.20 818.71 959.85 976.54 1004.37 1043.28 1154.92 1204.67 1244.82 1266.39 1462.70 1517.78 1615.07 1761.16 1961.68 2350.81 2360.86 2367.52 2384.37 2430.46 2573.68 3219.84 4576.90 5019.09 5055.73 5100.79 5187.73 5251.46 5394.24 5561.76 5572.47 5578.14 5592.21 0.164475 0.182702 0.183646 0.118454 -783.385463 -783.367236 -783.366292 -783.431484 114.647 61.962 137.209 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.053 112.870 56.000 64.751 1 0.593 1.984 5.856 2 0.595 1.980 5.075 3 0.596 1.975 4.617 4 0.597 1.973 4.457 5 0.598 1.968 4.132 6 0.603 1.952 3.533 7 0.606 1.943 3.314 8 0.610 1.929 3.035 9 0.628 1.871 2.363 10 0.636 1.844 2.161 11 0.639 1.837 2.111 12 0.642 1.825 2.043 13 0.647 1.809 1.953 14 0.651 1.798 1.892 15 0.652 1.797 1.888 16 0.663 1.761 1.725 17 0.686 1.694 1.480 18 0.693 1.672 1.413 19 0.721 1.593 1.205 20 0.731 1.564 1.141 21 0.735 1.552 1.117 22 0.766 1.469 0.960 23 0.770 1.460 0.946 24 0.797 1.389 0.836 25 0.819 1.336 0.762 26 0.848 1.266 0.677 27 0.850 1.262 0.672 28 0.876 1.204 0.608 29 0.925 1.098 0.506 0.327383e-54 -54.484944 -125.456220 0.147308e+22 21.168228 48.741645 0.261218e-68 -68.582997 -157.918188 1 0.699507e+01 0.844792 1.945206 2 0.471258e+01 0.673258 1.550235 3 0.373326e+01 0.572088 1.317282 4 0.344138e+01 0.536732 1.235872 5 0.291410e+01 0.464505 1.069562 6 0.213790e+01 0.329987 0.759823 7 0.190704e+01 0.280360 0.645554 8 0.164476e+01 0.216103 0.497595 9 0.113766e+01 0.056012 0.128973 10 0.101327e+01 0.005725 0.013183 11 0.984332e+00 -0.006858 -0.015792 12 0.945196e+00 -0.024478 -0.056363 13 0.895689e+00 -0.047843 -0.110162 14 0.863071e+00 -0.063954 -0.147259 15 0.861017e+00 -0.064988 -0.149641 16 0.778007e+00 -0.109016 -0.251019 17 0.662065e+00 -0.179100 -0.412392 18 0.632205e+00 -0.199142 -0.458542 19 0.543234e+00 -0.265013 -0.610216 20 0.516773e+00 -0.286700 -0.660151 21 0.507009e+00 -0.294985 -0.679227 22 0.444745e+00 -0.351889 -0.810255 23 0.439185e+00 -0.357353 -0.822836 24 0.396358e+00 -0.401913 -0.925438 25 0.368281e+00 -0.433821 -0.998909 26 0.335776e+00 -0.473950 -1.091310 27 0.334043e+00 -0.476198 -1.096487 28 0.309780e+00 -0.508947 -1.171894 29 0.270726e+00 -0.567470 -1.306648 0.117537e+08 7.070174 16.279678 1 0.751292e+01 0.875809 2.016624 2 0.523903e+01 0.719251 1.656136 3 0.426660e+01 0.630082 1.450816 4 0.397751e+01 0.599611 1.380656 5 0.345669e+01 0.538660 1.240310 6 0.269559e+01 0.430654 0.991616 7 0.247150e+01 0.392961 0.904825 8 0.221908e+01 0.346173 0.797093 9 0.174269e+01 0.241219 0.555428 10 0.162992e+01 0.212166 0.488530 11 0.160404e+01 0.205216 0.472527 12 0.156930e+01 0.195705 0.450628 13 0.152580e+01 0.183497 0.422517 14 0.149744e+01 0.175350 0.403758 15 0.149567e+01 0.174834 0.402571 16 0.142482e+01 0.153761 0.354047 17 0.132966e+01 0.123739 0.284920 18 0.130603e+01 0.115953 0.266991 19 0.123831e+01 0.092830 0.213748 20 0.121907e+01 0.086027 0.198084 21 0.121208e+01 0.083531 0.192338 22 0.116918e+01 0.067880 0.156300 23 0.116549e+01 0.066510 0.153146 24 0.113804e+01 0.056159 0.129310 25 0.112099e+01 0.049602 0.114214 26 0.110228e+01 0.042293 0.097384 27 0.110132e+01 0.041913 0.096509 28 0.108819e+01 0.036703 0.084513 29 0.106859e+01 0.028810 0.066338 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.136483e+07 6.135079 14.126542 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7215 -0.7952 1.8890 5.1472 -51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478 6.9858 -6.9815 -0.0043 8.3409 -3.5486 -1.6478 -24.1540 -37.5626 30.3246 -16.1423 19.6849 10.3296 -15.1945 -12.9327 -11.5932 6.6846 -906.2743 -953.8858 -332.0136 15.1203 -4.8611 59.9126 0.4129 -47.4480 -5.8039 -292.4384 -209.2859 -230.2069 -42.8590 4.6454 0.3511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499382 1.782E-9 9.256E-6 0.164475 0.1827019 -783.3672363 -783.3662921 -783.4314844 -6.9691235,4.3189934,2.6501301,2.6678922,-3.1814885,-4.41738 C01 [X(B1F3H12O6)] -0.9837598 -1.2724919 1.2303793 1.979879 0.0836283 0.020018 0.0876182 1.8837889 -0.031735 0.0683103 -0.0231129 1.7228588 -0.7997853 0.1610762 -0.2097605 0.1895455 -0.6236691 0.1521061 -0.2647686 0.1496717 -0.6040911 -0.8788203 0.0495187 0.2812947 0.0620219 -0.7108627 0.0109992 0.2964938 0.007574 -0.7659038 -0.6145112 -0.1855231 0.1029167 -0.2180009 -0.8684548 0.2187683 0.1114592 0.2210449 -0.5523283 -1.0619506 0.0518635 -0.3169856 0.0300256 -1.0944125 0.0758643 -0.3490197 0.0374272 -0.8610024 0.270708 0.0696197 -0.0814515 0.0611901 0.9351195 -0.3027901 -0.0809392 -0.333601 0.4407258 1.1840958 -0.4184488 0.4212125 -0.4269397 0.4106888 -0.1952864 0.3824382 -0.1697889 0.4806658 0.2106265 -0.0717661 0.0264794 -0.0357559 0.3622868 -0.0053382 -0.0103329 -0.0080512 0.3005271 0.3599798 -0.0000384 -0.0087873 -0.0407847 0.1868051 0.0173429 0.0062082 0.0448679 0.2870362 0.3194441 -0.015581 -0.0256824 -0.0080425 0.2888159 -0.0759081 -0.0036612 -0.0278774 0.2569212 -1.0311512 0.0130067 -0.1861938 0.0001234 -0.9222389 0.1282768 -0.1486177 0.1155573 -0.6866772 0.4924833 0.2011532 -0.1294647 0.2282267 0.4317658 -0.1894416 -0.1510376 -0.1853867 0.4363321 -0.5683974 -0.0288079 0.1540954 0.0041554 -0.9659731 0.0767731 0.1762403 0.0735636 -0.582148 0.2718454 0.0163619 -0.0279922 -0.0006525 0.3765781 -0.0023136 -0.0547295 0.0336224 0.2463743 0.2896911 0.1207913 0.0838895 0.0974692 0.7502093 0.1094855 0.0821617 0.1268458 0.3321574 0.4102682 -0.1009485 -0.1528769 -0.1190212 0.4602851 0.1221226 -0.1477844 0.1315486 0.3514825 -0.8323348 -0.0749611 0.0115515 -0.0510227 -0.4721731 0.0313025 0.0165519 0.0333529 -0.7384286 0.4985783 0.0022556 0.17307 0.0029034 0.220912 0.0502166 0.1915182 0.0219864 0.4904785 -0.4247804 0.0341212 -0.0401959 0.0453491 -0.898455 -0.0468317 -0.0241006 -0.0884823 -0.5980309 0.2595574 -0.0860472 0.0026974 -0.0971986 0.4660789 -0.0531819 0.0285739 -0.0509838 0.3286804 -0.8024315 0.0011655 0.0555496 -0.0022791 -0.6999683 0.1068857 0.0254477 0.0655058 -0.6542821 0.467006 0.1775603 -0.1533841 0.1910692 0.4828733 -0.1973171 -0.1504119 -0.1752846 0.3686523 66.4359425|0.9211167|68.896647|0.9986054|-4.4643629|62.0593969 -0.000028948 -0.000026374 -0.000018775 0.000005895 -0.000009234 0.000004567 0.000000280 0.000010810 0.000005868 0.000005841 0.000015716 -0.000006829 -0.000003909 -0.000010978 -0.000001982 -0.000001087 0.000006346 -0.000003309 0.000019681 0.000009652 0.000011167 0.000004074 0.000001269 -0.000001776 0.000000290 0.000006736 -0.000005486 0.000003120 0.000002988 0.000002095 -0.000006176 0.000010275 0.000014160 0.000009133 0.000005179 -0.000008111 0.000007012 0.000007496 0.000009995 -0.000004450 -0.000007043 0.000002619 -0.000005328 -0.000012513 -0.000012723 -0.000004062 -0.000003215 -0.000003547 -0.000015192 -0.000013843 0.000018230 0.000009047 0.000010317 -0.000004877 0.000002149 -0.000000429 0.000004145 0.000002040 0.000002041 -0.000003685 0.000002870 -0.000002705 -0.000002325 -0.000002279 -0.000002491 0.000000580 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; 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:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; 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 CONF17 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 46 693.0429866431 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) -0.0230337755 0.000000 1.374875 0.000000 1.459638 2.311228 0.000000 1.372677 2.327923 2.293673 0.000000 1.516955 2.337526 2.389347 2.350905 0.000000 2.099281 2.441618 2.763064 3.206375 0.998218 0.000000 2.176854 3.268432 2.580556 2.738387 1.055748 1.682315 0.000000 3.582218 4.876887 3.336366 2.864234 3.998686 4.891949 3.511400 0.000000 5.323289 6.022397 4.783958 6.281192 4.422534 4.051818 3.834403 6.162260 0.000000 4.254654 4.317086 3.249359 5.456478 4.477841 4.053596 4.595655 6.176495 3.953420 0.000000 3.372121 4.588476 3.306483 3.688660 2.494102 2.980760 1.440993 3.256948 3.363697 5.009455 0.000000 3.788315 4.893952 3.443095 4.350077 2.924474 3.134292 1.972337 3.891724 2.431771 4.459328 0.980773 0.000000 3.393491 3.220594 3.697526 4.676664 2.646512 1.659819 3.164643 6.344943 3.874588 3.540764 4.187907 3.989285 0.000000 3.636669 3.089749 4.108029 4.902635 3.120161 2.187901 3.843849 6.905012 4.812381 3.958755 5.007225 4.892746 0.963292 0.000000 3.357227 4.685598 3.088818 3.428686 2.900627 3.551058 1.951468 2.367061 3.967523 5.133017 0.982120 1.576156 4.834864 5.607439 0.000000 3.409392 3.278791 3.327530 4.761872 2.958506 2.104429 3.363114 6.219344 3.575646 2.575865 4.238314 3.895029 0.975860 1.551897 4.767174 0.000000 4.648615 5.458018 3.975949 5.545660 3.917739 3.703332 3.275321 5.288443 0.961701 3.498816 2.750572 1.792151 3.805886 4.745025 3.201548 3.414438 0.000000 4.250153 4.893036 3.467239 5.294976 3.727273 3.401093 3.313193 5.372500 1.552467 2.533708 3.160271 2.326068 3.296159 4.172354 3.532130 2.710796 0.974170 0.000000 3.438192 4.754170 2.878626 3.095000 3.760522 4.540321 3.167067 0.963368 5.343918 5.406260 2.750963 3.197508 5.857210 6.492001 1.810136 5.632185 4.439954 4.518724 0.000000 2.742344 3.973348 1.998855 2.580717 3.352710 4.070392 2.981632 1.526721 5.250376 4.686196 2.950987 3.302770 5.305047 5.866439 2.182539 5.011434 4.325529 4.195991 0.968975 0.000000 3.555540 3.760630 2.684964 4.792735 3.583829 3.151240 3.671203 5.579955 3.330183 0.962481 4.136086 3.621457 2.784486 3.344261 4.349115 1.875250 2.835001 1.885181 4.828731 4.155215 0.000000 2.761241 3.100949 1.733921 3.924099 3.089433 2.897812 3.221371 4.758039 3.824041 1.559744 3.782327 3.461278 3.016716 3.520990 3.836024 2.265230 3.146765 2.326265 4.066553 3.305784 0.979867 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.9664,-.0134;.9801,-2.3118,.1871;.6688,-.228,1.1373;2.4799,-.5799,-.2256;.3444,-.5474,-1.2083;-.5368,-1.0161,-1.2206;.1995,.4947,-1.2951;2.7958,2.2123,.3295;-3.2971,1.8675,-.5258;-2.301,-.5925,2.4043;-.0198,1.9189,-1.2813;-.9006,2.0784,-.8806;-1.9915,-1.7586,-.9246;-1.8798,-2.7153,-.9106;.6462,2.2847,-.659;-2.1887,-1.4921,-.0068;-2.4715,1.9105,-.0345;-2.464,1.1432,.5657;1.8952,2.3304,.6504;1.6844,1.493,1.09;-1.9831,-.4138,1.5136;-1.0056,-.3689,1.5648; 0.9048000 0.7942431 0.5626934 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.86D-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 -783.549938209264 -783.549938209 1 7.811784251049e+02 -3.245243496256e+03 9.874951800737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT48.500S Fri Sep 30 01:44:28 2022 -24.66575 -24.64647 -24.64498 -19.17845 -19.17520 -19.16416 -19.15022 -19.14194 -19.13748 -6.87345 -1.21162 -1.16902 -1.16532 -1.07742 -1.06785 -1.05062 -1.04088 -1.03449 -1.02021 -0.60326 -0.59479 -0.59031 -0.57550 -0.56467 -0.55598 -0.54894 -0.53619 -0.51301 -0.50208 -0.46320 -0.45291 -0.43663 -0.43349 -0.42876 -0.41542 -0.40639 -0.40423 -0.39291 -0.38482 -0.38037 -0.37774 -0.37293 -0.35648 -0.34814 -0.33928 -0.33038 -0.02841 0.00674 0.01646 0.02151 0.05221 0.05925 0.07214 0.09334 0.09757 0.10399 0.10899 0.12038 0.12784 0.13677 0.14242 0.14952 0.15300 0.16198 0.16413 0.18079 0.18768 0.19398 0.20090 0.20233 0.20456 0.21546 0.22736 0.23247 0.24148 0.24691 0.25396 0.25666 0.26130 0.26988 0.27190 0.28053 0.28575 0.29465 0.30091 0.30200 0.30817 0.32637 0.33511 0.34274 0.35581 0.36380 0.37807 0.38655 0.39105 0.39846 0.41823 0.43740 0.46067 0.48011 0.48381 0.48871 0.50011 0.50628 0.51901 0.52842 0.54044 0.54851 0.55352 0.57115 0.58382 0.59095 0.60878 0.61827 0.64258 0.66111 0.66979 0.76927 0.89180 0.92444 0.93189 0.95203 0.96468 0.97438 0.98524 0.99550 1.00582 1.01771 1.01938 1.03254 1.03371 1.04123 1.06083 1.06790 1.08240 1.09863 1.13604 1.16795 1.21805 1.22326 1.24447 1.25083 1.26128 1.28007 1.29152 1.30290 1.30996 1.33054 1.34221 1.35473 1.36026 1.37045 1.39170 1.39470 1.40371 1.41028 1.42987 1.43906 1.45241 1.46277 1.47031 1.49110 1.49456 1.52798 1.55669 1.56310 1.57986 1.59837 1.60561 1.63487 1.66412 1.68668 1.69798 1.71008 1.73298 1.75099 1.76127 1.79474 1.85351 1.92626 1.98490 1.99649 2.00229 2.01264 2.04184 2.04505 2.11259 2.15345 2.18891 2.21525 2.24586 2.25906 2.27808 2.28614 2.33268 2.38100 2.40065 2.45042 2.47238 2.49712 2.53912 2.59508 2.61707 2.65002 2.65890 2.72617 2.74302 2.78745 2.80756 2.86042 3.04516 3.07031 3.08571 3.09428 3.10464 3.11657 3.13643 3.15151 3.16339 3.19735 3.24590 3.25184 3.28609 3.28633 3.30566 3.31284 3.32332 3.43185 3.61494 3.67007 3.68361 3.69168 3.70234 3.76521 3.77417 3.80353 3.80574 3.81430 3.83215 3.84611 3.86140 3.86974 3.87907 3.88305 3.90478 3.91632 3.92634 3.95318 3.98526 4.07207 4.24326 4.25595 4.37665 4.62678 4.65408 4.96483 4.97667 4.99443 4.99913 5.01021 5.09136 5.31988 5.34446 5.35976 5.38877 5.42877 5.48936 5.60329 5.60612 5.62261 5.65760 5.66627 5.78021 6.31678 6.32345 6.34316 6.39606 6.42428 6.45050 6.52304 6.59900 6.64915 14.54912 49.84233 49.85825 49.87688 49.88356 49.90993 49.96045 66.82993 66.84004 66.85464 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 0.832572 -0.325606 -0.416184 -0.324989 -0.785053 0.478676 0.511436 0.264522 0.267049 0.316109 -0.697080 0.394291 -0.614518 0.280932 0.379858 0.337570 -0.621238 0.349303 -0.553279 0.282402 -0.619850 0.263078 -0.00000 -4.7215 -0.7952 1.8890 5.1472 -51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478 6.9858 -6.9815 -0.0043 8.3409 -3.5486 -1.6478 -24.1540 -37.5627 30.3246 -16.1423 19.6849 10.3296 -15.1945 -12.9327 -11.5932 6.6846 -906.2743 -953.8858 -332.0136 15.1203 -4.8611 59.9126 0.4129 -47.4480 -5.8039 -292.4384 -209.2859 -230.2069 -42.8590 4.6454 0.3511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499382 RMSD=2.081e-09 Dipole=-0.9837601,-1.2724919,1.2303795 Quadrupole=-6.9691226,4.3189925,2.6501301,2.6678907,-3.1814858,-4.4173807 PG=C01 [X(B1F3H12O6)] 0 1.429254749 0.3911817018 0.0482336879 0 2.3344219909 -0.3452114369 0.7753367819 0 0.354711141 0.8374715617 0.9295541086 0 1.9352315436 1.4910063727 -0.5987722259 0 0.7990417792 -0.5319963061 -0.9773037869 0 0.6441492654 -1.4439448916 -0.6020751752 0 -0.0920436605 -0.1630808857 -1.4068047982 0 -0.1622800155 3.3422573788 -1.2128987346 0 -3.3817027506 -1.8462223836 -0.3831726954 0 -1.3377188697 -1.0975004458 2.9169897574 0 -1.3442023465 0.3792849054 -1.8698363549 0 -2.0606283692 -0.0519909404 -1.3573426 0 0.3118918394 -2.8039827626 0.2894975406 0 1.1280051407 -3.1859853236 0.63003243 0 -1.3373979144 1.325828441 -1.6079786664 0 -0.1663452772 -2.4463665214 1.0613158738 0 -3.0043823262 -0.990899394 -0.157515218 0 -2.4958520441 -1.1183609411 0.6635553734 0 -0.8448064966 2.842675996 -0.7517554691 0 -0.3847452412 2.4473639929 0.0038800236 0 -1.1418902285 -1.1312200222 1.9752447782 0 -0.6030412363 -0.3392602854 1.7688954413 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; 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 CONF17 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 46 693.0429866431 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) -0.0230337755 0.000000 1.374875 0.000000 1.459638 2.311228 0.000000 1.372677 2.327923 2.293673 0.000000 1.516955 2.337526 2.389347 2.350905 0.000000 2.099281 2.441618 2.763064 3.206375 0.998218 0.000000 2.176854 3.268432 2.580556 2.738387 1.055748 1.682315 0.000000 3.582218 4.876887 3.336366 2.864234 3.998686 4.891949 3.511400 0.000000 5.323289 6.022397 4.783958 6.281192 4.422534 4.051818 3.834403 6.162260 0.000000 4.254654 4.317086 3.249359 5.456478 4.477841 4.053596 4.595655 6.176495 3.953420 0.000000 3.372121 4.588476 3.306483 3.688660 2.494102 2.980760 1.440993 3.256948 3.363697 5.009455 0.000000 3.788315 4.893952 3.443095 4.350077 2.924474 3.134292 1.972337 3.891724 2.431771 4.459328 0.980773 0.000000 3.393491 3.220594 3.697526 4.676664 2.646512 1.659819 3.164643 6.344943 3.874588 3.540764 4.187907 3.989285 0.000000 3.636669 3.089749 4.108029 4.902635 3.120161 2.187901 3.843849 6.905012 4.812381 3.958755 5.007225 4.892746 0.963292 0.000000 3.357227 4.685598 3.088818 3.428686 2.900627 3.551058 1.951468 2.367061 3.967523 5.133017 0.982120 1.576156 4.834864 5.607439 0.000000 3.409392 3.278791 3.327530 4.761872 2.958506 2.104429 3.363114 6.219344 3.575646 2.575865 4.238314 3.895029 0.975860 1.551897 4.767174 0.000000 4.648615 5.458018 3.975949 5.545660 3.917739 3.703332 3.275321 5.288443 0.961701 3.498816 2.750572 1.792151 3.805886 4.745025 3.201548 3.414438 0.000000 4.250153 4.893036 3.467239 5.294976 3.727273 3.401093 3.313193 5.372500 1.552467 2.533708 3.160271 2.326068 3.296159 4.172354 3.532130 2.710796 0.974170 0.000000 3.438192 4.754170 2.878626 3.095000 3.760522 4.540321 3.167067 0.963368 5.343918 5.406260 2.750963 3.197508 5.857210 6.492001 1.810136 5.632185 4.439954 4.518724 0.000000 2.742344 3.973348 1.998855 2.580717 3.352710 4.070392 2.981632 1.526721 5.250376 4.686196 2.950987 3.302770 5.305047 5.866439 2.182539 5.011434 4.325529 4.195991 0.968975 0.000000 3.555540 3.760630 2.684964 4.792735 3.583829 3.151240 3.671203 5.579955 3.330183 0.962481 4.136086 3.621457 2.784486 3.344261 4.349115 1.875250 2.835001 1.885181 4.828731 4.155215 0.000000 2.761241 3.100949 1.733921 3.924099 3.089433 2.897812 3.221371 4.758039 3.824041 1.559744 3.782327 3.461278 3.016716 3.520990 3.836024 2.265230 3.146765 2.326265 4.066553 3.305784 0.979867 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.9664,-.0134;.9801,-2.3118,.1871;.6688,-.228,1.1373;2.4799,-.5799,-.2256;.3444,-.5474,-1.2083;-.5368,-1.0161,-1.2206;.1995,.4947,-1.2951;2.7958,2.2123,.3295;-3.2971,1.8675,-.5258;-2.301,-.5925,2.4043;-.0198,1.9189,-1.2813;-.9006,2.0784,-.8806;-1.9915,-1.7586,-.9246;-1.8798,-2.7153,-.9106;.6462,2.2847,-.659;-2.1887,-1.4921,-.0068;-2.4715,1.9105,-.0345;-2.464,1.1432,.5657;1.8952,2.3304,.6504;1.6844,1.493,1.09;-1.9831,-.4138,1.5136;-1.0056,-.3689,1.5648; 0.9048000 0.7942431 0.5626934 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.86D-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 -783.549938209264 -783.549938209 1 7.811784251049e+02 -3.245243496256e+03 9.874951800737e+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 7.5386 164.47 0.0178 0.000 45 47 0.15446 46 47 0.67029 46 48 -0.13106 -783.272899996 2 Singlet-A 7.6560 161.94 0.0214 0.000 44 47 0.28726 44 50 0.10628 45 47 0.59479 46 47 -0.14000 3 Singlet-A 7.8946 157.05 0.0489 0.000 44 47 0.60467 45 47 -0.27428 45 48 0.10600 46 48 -0.13247 4 Singlet-A 7.9662 155.64 0.0378 0.000 43 47 0.67593 43 48 0.12046 5 Singlet-A 8.2079 151.05 0.0288 0.000 44 47 0.11479 45 47 -0.16182 45 48 -0.19756 46 47 0.16649 46 48 0.57766 46 49 -0.17186 6 Singlet-A 8.2736 149.86 0.0540 0.000 41 47 -0.18134 42 47 0.65022 42 49 -0.11169 7 Singlet-A 8.6007 144.16 0.0126 0.000 41 47 -0.10786 44 48 -0.15085 45 48 0.56623 45 49 -0.10525 46 48 0.27468 46 50 -0.12861 8 Singlet-A 8.7114 142.32 0.0180 0.000 40 47 0.25243 41 47 0.54276 42 47 0.18536 44 50 -0.17542 45 50 -0.16416 9 Singlet-A 8.7438 141.80 0.0219 0.000 41 47 0.20196 44 47 -0.14258 44 48 -0.17572 44 50 0.32321 45 48 0.11737 45 50 0.43996 46 50 0.20763 10 Singlet-A 8.8166 140.63 0.0112 0.000 40 47 0.56576 41 47 -0.31130 43 48 0.10406 46 49 -0.17902 11 Singlet-A 8.8422 140.22 0.0089 0.000 40 47 0.18297 45 49 0.15206 46 48 0.14996 46 49 0.63500 12 Singlet-A 8.8975 139.35 0.0059 0.000 39 47 -0.38631 44 50 -0.16646 45 48 0.14654 46 50 0.51652 13 Singlet-A 8.9668 138.27 0.0060 0.000 39 47 0.55577 40 47 -0.11895 44 48 0.16882 44 50 -0.11315 46 50 0.32255 14 Singlet-A 8.9987 137.78 0.0095 0.000 40 47 -0.17704 43 47 -0.13445 43 48 0.44315 43 49 0.38535 44 48 -0.15079 45 49 -0.16737 15 Singlet-A 9.0378 137.18 0.0022 0.000 43 48 0.17558 43 49 0.15408 44 48 0.53874 44 50 0.13025 45 48 0.19952 45 49 0.18642 45 50 0.13935 46 50 -0.13823 16 Singlet-A 9.0846 136.48 0.0014 0.000 44 48 -0.26614 45 49 0.61199 46 49 -0.13092 17 Singlet-A 9.1906 134.90 0.0003 0.000 38 47 0.67049 18 Singlet-A 9.2496 134.04 0.0029 0.000 44 50 0.48897 45 50 -0.46416 46 50 0.12264 19 Singlet-A 9.2752 133.67 0.0152 0.000 44 49 0.67742 20 Singlet-A 9.3719 132.29 0.0080 0.000 43 48 -0.41808 43 49 0.50989 43 50 0.15731 PT2813.400S Fri Sep 30 01:51:05 2022 -24.66575 -24.64647 -24.64498 -19.17845 -19.17520 -19.16416 -19.15022 -19.14194 -19.13748 -6.87345 -1.21162 -1.16902 -1.16532 -1.07742 -1.06785 -1.05062 -1.04088 -1.03449 -1.02021 -0.60326 -0.59479 -0.59031 -0.57550 -0.56467 -0.55598 -0.54894 -0.53619 -0.51301 -0.50208 -0.46320 -0.45291 -0.43663 -0.43349 -0.42876 -0.41542 -0.40639 -0.40423 -0.39291 -0.38482 -0.38037 -0.37774 -0.37293 -0.35648 -0.34814 -0.33928 -0.33038 -0.02841 0.00674 0.01646 0.02151 0.05221 0.05925 0.07214 0.09334 0.09757 0.10399 0.10899 0.12038 0.12784 0.13677 0.14242 0.14952 0.15300 0.16198 0.16413 0.18079 0.18768 0.19398 0.20090 0.20233 0.20456 0.21546 0.22736 0.23247 0.24148 0.24691 0.25396 0.25666 0.26130 0.26988 0.27190 0.28053 0.28575 0.29465 0.30091 0.30200 0.30817 0.32637 0.33511 0.34274 0.35581 0.36380 0.37807 0.38655 0.39105 0.39846 0.41823 0.43740 0.46067 0.48011 0.48381 0.48871 0.50011 0.50628 0.51901 0.52842 0.54044 0.54851 0.55352 0.57115 0.58382 0.59095 0.60878 0.61827 0.64258 0.66111 0.66979 0.76927 0.89180 0.92444 0.93189 0.95203 0.96468 0.97438 0.98524 0.99550 1.00582 1.01771 1.01938 1.03254 1.03371 1.04123 1.06083 1.06790 1.08240 1.09863 1.13604 1.16795 1.21805 1.22326 1.24447 1.25083 1.26128 1.28007 1.29152 1.30290 1.30996 1.33054 1.34221 1.35473 1.36026 1.37045 1.39170 1.39470 1.40371 1.41028 1.42987 1.43906 1.45241 1.46277 1.47031 1.49110 1.49456 1.52798 1.55669 1.56310 1.57986 1.59837 1.60561 1.63487 1.66412 1.68668 1.69798 1.71008 1.73298 1.75099 1.76127 1.79474 1.85351 1.92626 1.98490 1.99649 2.00229 2.01264 2.04184 2.04505 2.11259 2.15345 2.18891 2.21525 2.24586 2.25906 2.27808 2.28614 2.33268 2.38100 2.40065 2.45042 2.47238 2.49712 2.53912 2.59508 2.61707 2.65002 2.65890 2.72617 2.74302 2.78745 2.80756 2.86042 3.04516 3.07031 3.08571 3.09428 3.10464 3.11657 3.13643 3.15151 3.16339 3.19735 3.24590 3.25184 3.28609 3.28633 3.30566 3.31284 3.32332 3.43185 3.61494 3.67007 3.68361 3.69168 3.70234 3.76521 3.77417 3.80353 3.80574 3.81430 3.83215 3.84611 3.86140 3.86974 3.87907 3.88305 3.90478 3.91632 3.92634 3.95318 3.98526 4.07207 4.24326 4.25595 4.37665 4.62678 4.65408 4.96483 4.97667 4.99443 4.99913 5.01021 5.09136 5.31988 5.34446 5.35976 5.38877 5.42877 5.48936 5.60329 5.60612 5.62261 5.65760 5.66627 5.78021 6.31678 6.32345 6.34316 6.39606 6.42428 6.45050 6.52304 6.59900 6.64915 14.54912 49.84233 49.85825 49.87688 49.88356 49.90993 49.96045 66.82993 66.84004 66.85464 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 0.832572 -0.325606 -0.416184 -0.324989 -0.785053 0.478676 0.511436 0.264522 0.267049 0.316109 -0.697080 0.394291 -0.614518 0.280932 0.379858 0.337570 -0.621238 0.349303 -0.553279 0.282402 -0.619850 0.263078 -0.00000 -4.7215 -0.7952 1.8890 5.1472 -51.8342 -65.8015 -58.8244 8.3409 -3.5486 -1.6478 6.9858 -6.9815 -0.0043 8.3409 -3.5486 -1.6478 -24.1540 -37.5627 30.3246 -16.1423 19.6849 10.3296 -15.1945 -12.9327 -11.5932 6.6846 -906.2743 -953.8858 -332.0136 15.1203 -4.8611 59.9126 0.4129 -47.4480 -5.8039 -292.4384 -209.2859 -230.2069 -42.8590 4.6454 0.3511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499382 RMSD=2.081e-09 PG=C01 [X(B1F3H12O6)] 0 1.429254749 0.3911817018 0.0482336879 0 2.3344219909 -0.3452114369 0.7753367819 0 0.354711141 0.8374715617 0.9295541086 0 1.9352315436 1.4910063727 -0.5987722259 0 0.7990417792 -0.5319963061 -0.9773037869 0 0.6441492654 -1.4439448916 -0.6020751752 0 -0.0920436605 -0.1630808857 -1.4068047982 0 -0.1622800155 3.3422573788 -1.2128987346 0 -3.3817027506 -1.8462223836 -0.3831726954 0 -1.3377188697 -1.0975004458 2.9169897574 0 -1.3442023465 0.3792849054 -1.8698363549 0 -2.0606283692 -0.0519909404 -1.3573426 0 0.3118918394 -2.8039827626 0.2894975406 0 1.1280051407 -3.1859853236 0.63003243 0 -1.3373979144 1.325828441 -1.6079786664 0 -0.1663452772 -2.4463665214 1.0613158738 0 -3.0043823262 -0.990899394 -0.157515218 0 -2.4958520441 -1.1183609411 0.6635553734 0 -0.8448064966 2.842675996 -0.7517554691 0 -0.3847452412 2.4473639929 0.0038800236 0 -1.1418902285 -1.1312200222 1.9752447782 0 -0.6030412363 -0.3392602854 1.7688954413 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4293,.3912,.0482;2.3344,-.3452,.7753;.3547,.8375,.9296;1.9352,1.491,-.5988;.799,-.532,-.9773;.6441,-1.4439,-.6021;-.092,-.1631,-1.4068;-.1623,3.3423,-1.2129;-3.3817,-1.8462,-.3832;-1.3377,-1.0975,2.917;-1.3442,.3793,-1.8698;-2.0606,-.052,-1.3573;.3119,-2.804,.2895;1.128,-3.186,.63;-1.3374,1.3258,-1.608;-.1663,-2.4464,1.0613;-3.0044,-.9909,-.1575;-2.4959,-1.1184,.6636;-.8448,2.8427,-.7518;-.3847,2.4474,.0039;-1.1419,-1.1312,1.9752;-.603,-.3393,1.7689; 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 CONF17 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 46 693.0429866431 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) -0.0230337755 0.000000 1.374875 0.000000 1.459638 2.311228 0.000000 1.372677 2.327923 2.293673 0.000000 1.516955 2.337526 2.389347 2.350905 0.000000 2.099281 2.441618 2.763064 3.206375 0.998218 0.000000 2.176854 3.268432 2.580556 2.738387 1.055748 1.682315 0.000000 3.582218 4.876887 3.336366 2.864234 3.998686 4.891949 3.511400 0.000000 5.323289 6.022397 4.783958 6.281192 4.422534 4.051818 3.834403 6.162260 0.000000 4.254654 4.317086 3.249359 5.456478 4.477841 4.053596 4.595655 6.176495 3.953420 0.000000 3.372121 4.588476 3.306483 3.688660 2.494102 2.980760 1.440993 3.256948 3.363697 5.009455 0.000000 3.788315 4.893952 3.443095 4.350077 2.924474 3.134292 1.972337 3.891724 2.431771 4.459328 0.980773 0.000000 3.393491 3.220594 3.697526 4.676664 2.646512 1.659819 3.164643 6.344943 3.874588 3.540764 4.187907 3.989285 0.000000 3.636669 3.089749 4.108029 4.902635 3.120161 2.187901 3.843849 6.905012 4.812381 3.958755 5.007225 4.892746 0.963292 0.000000 3.357227 4.685598 3.088818 3.428686 2.900627 3.551058 1.951468 2.367061 3.967523 5.133017 0.982120 1.576156 4.834864 5.607439 0.000000 3.409392 3.278791 3.327530 4.761872 2.958506 2.104429 3.363114 6.219344 3.575646 2.575865 4.238314 3.895029 0.975860 1.551897 4.767174 0.000000 4.648615 5.458018 3.975949 5.545660 3.917739 3.703332 3.275321 5.288443 0.961701 3.498816 2.750572 1.792151 3.805886 4.745025 3.201548 3.414438 0.000000 4.250153 4.893036 3.467239 5.294976 3.727273 3.401093 3.313193 5.372500 1.552467 2.533708 3.160271 2.326068 3.296159 4.172354 3.532130 2.710796 0.974170 0.000000 3.438192 4.754170 2.878626 3.095000 3.760522 4.540321 3.167067 0.963368 5.343918 5.406260 2.750963 3.197508 5.857210 6.492001 1.810136 5.632185 4.439954 4.518724 0.000000 2.742344 3.973348 1.998855 2.580717 3.352710 4.070392 2.981632 1.526721 5.250376 4.686196 2.950987 3.302770 5.305047 5.866439 2.182539 5.011434 4.325529 4.195991 0.968975 0.000000 3.555540 3.760630 2.684964 4.792735 3.583829 3.151240 3.671203 5.579955 3.330183 0.962481 4.136086 3.621457 2.784486 3.344261 4.349115 1.875250 2.835001 1.885181 4.828731 4.155215 0.000000 2.761241 3.100949 1.733921 3.924099 3.089433 2.897812 3.221371 4.758039 3.824041 1.559744 3.782327 3.461278 3.016716 3.520990 3.836024 2.265230 3.146765 2.326265 4.066553 3.305784 0.979867 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.9664,-.0134;.9801,-2.3118,.1871;.6688,-.228,1.1373;2.4799,-.5799,-.2256;.3444,-.5474,-1.2083;-.5368,-1.0161,-1.2206;.1995,.4947,-1.2951;2.7958,2.2123,.3295;-3.2971,1.8675,-.5258;-2.301,-.5925,2.4043;-.0198,1.9189,-1.2813;-.9006,2.0784,-.8806;-1.9915,-1.7586,-.9246;-1.8798,-2.7153,-.9106;.6462,2.2847,-.659;-2.1887,-1.4921,-.0068;-2.4715,1.9105,-.0345;-2.464,1.1432,.5657;1.8952,2.3304,.6504;1.6844,1.493,1.09;-1.9831,-.4138,1.5136;-1.0056,-.3689,1.5648; 0.9048000 0.7942431 0.5626934 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= 3.83D-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 -783.554713950602 -783.591802669000 -0.037088718398 -783.591989934132 -0.000187265132 -783.592275019777 -0.000285085645 -783.592292173970 -0.000017154192 -783.592293301512 -0.000001127543 -783.592293383495 -0.000000081983 -783.592293395378 -0.000000011884 -783.592293395411 -0.000000000033 -783.592293395468 -0.000000000056 -783.592293395 10 7.810576290841e+02 -3.245452353829e+03 9.877824784814e+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. PT1459.200S Fri Sep 30 01:54:16 2022 -24.66198 -24.64295 -24.64178 -19.17581 -19.17159 -19.16246 -19.14961 -19.14124 -19.13689 -6.86152 -1.20611 -1.16426 -1.16037 -1.07353 -1.06433 -1.04762 -1.03868 -1.03227 -1.01809 -0.59904 -0.59076 -0.58606 -0.57235 -0.56259 -0.55380 -0.54680 -0.53175 -0.50849 -0.49781 -0.46125 -0.45137 -0.43476 -0.43138 -0.42754 -0.41337 -0.40550 -0.40281 -0.39079 -0.38356 -0.37858 -0.37564 -0.37101 -0.35531 -0.34787 -0.33906 -0.33037 -0.02775 0.00665 0.01571 0.02093 0.05170 0.05838 0.07103 0.09207 0.09611 0.10285 0.10800 0.11865 0.12677 0.13498 0.14135 0.14706 0.15110 0.16049 0.16244 0.17753 0.18425 0.19110 0.19691 0.19816 0.20315 0.21100 0.21930 0.22601 0.23552 0.24150 0.24672 0.24925 0.25170 0.25986 0.26249 0.27076 0.27875 0.28694 0.29097 0.29820 0.30074 0.30354 0.32436 0.33137 0.34060 0.35637 0.36738 0.37264 0.38238 0.39044 0.40842 0.41243 0.42442 0.43616 0.44360 0.46033 0.46563 0.47150 0.48692 0.49441 0.50121 0.50367 0.50708 0.52265 0.53161 0.54249 0.54859 0.55609 0.56795 0.57860 0.60237 0.60647 0.61518 0.62150 0.63595 0.64501 0.65446 0.67140 0.68457 0.70149 0.71393 0.72912 0.73775 0.76294 0.76698 0.78429 0.79732 0.80635 0.81727 0.82978 0.83346 0.84381 0.85763 0.86901 0.87689 0.89035 0.89175 0.90508 0.91819 0.92249 0.94199 0.95660 0.96267 0.97249 0.98477 0.99172 1.00250 1.00621 1.01620 1.02919 1.03119 1.04783 1.05386 1.06206 1.06941 1.08703 1.10151 1.10787 1.11481 1.12454 1.13396 1.15584 1.16968 1.17124 1.18714 1.19276 1.20296 1.20524 1.22154 1.23251 1.23851 1.25618 1.26411 1.26796 1.27901 1.30051 1.30667 1.32314 1.32646 1.33927 1.34126 1.35460 1.36014 1.36847 1.38366 1.38522 1.39893 1.40681 1.42193 1.43342 1.44183 1.45060 1.45550 1.48631 1.48680 1.49053 1.50263 1.51409 1.51653 1.54034 1.55550 1.56383 1.58435 1.58785 1.61207 1.61573 1.62495 1.63849 1.66595 1.67553 1.69348 1.72600 1.73211 1.74685 1.76949 1.77690 1.80356 1.80781 1.83951 1.86016 1.86768 1.89785 1.93775 1.98702 2.02365 2.02886 2.05326 2.06210 2.09484 2.11881 2.13269 2.15454 2.20080 2.22498 2.25796 2.28190 2.32866 2.38346 2.42931 2.50031 2.58001 2.59200 2.63511 2.64868 2.67348 2.69900 2.74364 2.75274 2.77492 2.78103 2.81711 2.82780 2.84005 2.85763 2.87363 2.94923 3.00479 3.03962 3.09785 3.12197 3.13623 3.14948 3.18926 3.21604 3.21942 3.25277 3.27123 3.30291 3.31318 3.32851 3.33560 3.37036 3.38122 3.39491 3.40194 3.41199 3.42058 3.43101 3.44431 3.46212 3.46571 3.46966 3.48827 3.48906 3.53121 3.54676 3.56138 3.63941 3.65899 3.67363 3.71310 3.73531 3.76207 3.78329 3.83261 3.86614 3.98272 3.99464 4.02549 4.03861 4.06999 4.09081 4.12586 4.15525 4.16184 4.16378 4.21822 4.23798 4.26232 4.29242 4.31228 4.32746 4.35247 4.38601 4.39462 4.58504 4.59414 4.61089 4.61670 4.63903 4.64509 4.66250 4.67232 4.70300 4.70980 4.71342 4.71906 4.74349 4.75133 4.77892 4.78629 4.80091 4.81605 4.82881 4.83868 4.86233 4.93090 4.94070 4.95562 4.96072 4.97851 4.99119 5.02571 5.03790 5.05101 5.06706 5.09333 5.11673 5.12755 5.13574 5.14432 5.16812 5.17442 5.19170 5.20735 5.22863 5.25097 5.26927 5.28141 5.28580 5.30784 5.31261 5.31695 5.33106 5.34703 5.36779 5.37260 5.39028 5.39672 5.42530 5.44472 5.47211 5.47526 5.49254 5.52736 5.54307 5.55716 5.56962 5.57586 5.60327 5.61728 5.65147 5.66376 5.67590 5.69713 5.72964 5.73628 5.74919 5.75753 5.77846 5.79356 5.81888 5.85906 5.89178 6.08523 6.39183 6.45273 6.50286 6.52758 6.55237 6.60636 6.64593 6.65205 6.65314 6.66248 6.69012 6.71254 6.73475 6.74582 6.76092 6.86078 6.86661 6.89602 6.92712 6.94557 6.95555 6.95711 6.96773 6.98446 6.99411 7.00091 7.00843 7.02973 7.04578 7.08859 7.11738 7.12819 7.18937 7.24835 7.31896 7.36924 7.45250 7.45487 7.49393 7.63796 7.99240 8.04003 14.32240 14.35502 14.36219 14.36866 14.37799 14.38263 14.38952 14.39597 14.40867 14.42502 14.44008 14.44642 14.45122 14.45612 14.46736 14.47341 14.49497 14.57777 14.64372 14.65283 14.65933 14.66971 14.70435 14.77451 14.93552 15.02733 15.02955 15.03869 15.05722 15.08465 16.02555 19.32926 19.35798 19.36511 19.36940 19.38557 19.39418 19.41087 19.42013 19.44887 19.46587 19.49348 19.56807 19.59444 19.60523 19.64008 49.97032 49.98041 49.99658 50.01378 50.03860 50.11226 66.99592 67.05482 67.09407 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 1.020394 -0.291987 -0.447082 -0.360377 -1.023365 0.498879 0.642112 0.243461 0.230130 0.278894 -0.771289 0.404890 -0.598862 0.239814 0.383828 0.337375 -0.596230 0.355486 -0.568138 0.312382 -0.609883 0.319571 -0.00000 -4.6613 -0.5642 1.7253 5.0023 -51.8229 -64.8673 -58.2557 8.1217 -3.3680 -1.5098 6.4924 -6.5520 0.0596 8.1217 -3.3680 -1.5098 -23.7394 -34.0890 28.7982 -15.4625 19.3279 9.5787 -15.0666 -12.4616 -11.3675 6.3839 -908.9886 -942.8886 -330.1068 14.2132 -4.4217 58.0300 2.1062 -46.1121 -6.3496 -291.0186 -208.2716 -227.7904 -41.9188 5.3319 0.8444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5922934 RMSD=2.859e-09 Dipole=-1.0304458,-1.2358105,1.1332224 Quadrupole=-6.7481021,4.1926066,2.5554955,2.3975365,-3.0264581,-4.2161713 PG=C01 [X(B1F3H12O6)] 0 1.429254749 0.3911817018 0.0482336879 0 2.3344219909 -0.3452114369 0.7753367819 0 0.354711141 0.8374715617 0.9295541086 0 1.9352315436 1.4910063727 -0.5987722259 0 0.7990417792 -0.5319963061 -0.9773037869 0 0.6441492654 -1.4439448916 -0.6020751752 0 -0.0920436605 -0.1630808857 -1.4068047982 0 -0.1622800155 3.3422573788 -1.2128987346 0 -3.3817027506 -1.8462223836 -0.3831726954 0 -1.3377188697 -1.0975004458 2.9169897574 0 -1.3442023465 0.3792849054 -1.8698363549 0 -2.0606283692 -0.0519909404 -1.3573426 0 0.3118918394 -2.8039827626 0.2894975406 0 1.1280051407 -3.1859853236 0.63003243 0 -1.3373979144 1.325828441 -1.6079786664 0 -0.1663452772 -2.4463665214 1.0613158738 0 -3.0043823262 -0.990899394 -0.157515218 0 -2.4958520441 -1.1183609411 0.6635553734 0 -0.8448064966 2.842675996 -0.7517554691 0 -0.3847452412 2.4473639929 0.0038800236 0 -1.1418902285 -1.1312200222 1.9752447782 0 -0.6030412363 -0.3392602854 1.7688954413