Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF77 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9755,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.4161,2.2982;-1.482,.7584,2.1046; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212303/Gau-17726.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212303/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF77/ #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 CONF77 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 8 9 9 10 11 11 12 13 13 17 19 21 2 3 4 5 22 6 7 19 11 13 19 17 21 21 12 15 17 14 16 18 20 22 1.3904 1.4031 1.3739 1.5146 1.8994 1.0174 1.036 1.5336 1.4667 1.7036 0.9875 0.9818 1.7538 0.9588 1.0004 0.9597 1.6203 0.9668 0.9595 0.9611 0.9601 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 12 8 8 14 9 9 12 6 6 8 9 9 10 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 10 22 22 109.2707 112.2118 107.4698 110.8634 109.119 107.7961 119.348 115.8181 117.3586 111.4324 164.5954 108.009 115.383 106.4798 98.8537 113.0795 105.3368 105.0884 104.51 104.0803 102.8595 112.709 105.8549 113.2617 103.9264 105.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 11 3 5 5 17 11 3 6 7 9 12 22 6 7 9 12 22 19 11 21 17 21 19 11 21 17 21 14 10 1 1 11 14 10 1 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4211 169.8051 170.9387 171.3883 180.343 179.0611 181.7628 182.3813 188.2368 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 19 19 13 13 7 7 15 15 8 12 12 18 18 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 21 22 22 22 6 7 6 7 6 7 9 10 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 22 149.7059 25.524 -93.0499 54.6262 -170.3515 -63.7519 71.2703 175.7741 -49.2036 20.8995 -95.8324 15.966 -102.6774 152.7711 34.1277 -53.6224 58.9885 167.6502 -79.7389 4.4944 -106.4428 21.5777 -96.8779 -64.2358 43.9698 57.9482 166.1538 -117.0074 156.213 43.9754 49.3664 -62.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 669.0884703522 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= 2.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00174 0.00244 0.00292 0.00440 0.00668 0.00865 0.01162 0.01171 0.01754 0.02268 0.02362 0.02580 0.02736 0.03304 0.04116 0.04360 0.04599 0.05157 0.05730 0.05953 0.06637 0.07025 0.07121 0.07679 0.07954 0.08666 0.09624 0.09820 0.10610 0.10934 0.11167 0.11483 0.12072 0.12361 0.13026 0.14191 0.14932 0.16930 0.17139 0.20338 0.21334 0.23030 0.25621 0.39964 0.42455 0.44264 0.45896 0.47513 0.49395 0.50301 0.50606 0.53410 0.54733 0.55340 0.55448 0.55625 0.55693 0.57089 2.31877 -1.00551514e-07 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 2.64135 2.67131 2.61333 2.87339 3.44939 1.90974 1.93202 2.98670 2.88354 3.27562 1.86409 1.85105 3.42057 1.81686 1.88692 1.81640 3.13530 1.83788 1.81722 1.82589 1.81905 1.83704 1.91416 1.96857 1.87111 1.94129 1.88854 1.87677 2.19059 1.98481 2.01554 1.95083 2.83145 1.89568 2.14839 1.88089 1.77718 2.18105 1.86098 1.87148 1.81163 1.77407 1.81601 2.03394 1.85371 2.17874 1.80329 1.85704 3.00879 3.09492 2.85235 2.92700 2.88642 3.15202 3.06540 3.21769 3.11711 3.21451 2.62263 0.43285 -1.62489 1.11663 -2.87724 -0.94669 1.34262 -3.04527 -0.75596 0.13862 -2.15934 0.05863 -2.15402 2.36789 0.15524 -0.84633 1.16195 3.09363 -1.18128 -0.08613 -2.18414 0.34167 -1.81432 -1.18034 0.68409 1.15534 3.01977 -2.30982 3.10535 1.04021 1.30190 -0.76324 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00006 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00009 0.00064 -0.00003 -0.00006 0.00022 0.00015 0.00007 -0.00002 0.00001 -0.00039 -0.00001 -0.00005 -0.00000 0.00028 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00021 -0.00005 -0.00005 0.00004 0.00014 0.00042 -0.00007 0.00003 0.00018 -0.00012 0.00002 -0.00042 0.00004 -0.00010 -0.00018 -0.00009 -0.00006 -0.00010 0.00011 0.00002 -0.00010 -0.00014 0.00039 -0.00017 0.00002 0.00009 -0.00006 0.00025 0.00009 0.00008 0.00054 0.00057 0.00056 0.00038 0.00034 0.00039 0.00035 0.00038 0.00034 -0.00095 -0.00092 -0.00009 -0.00048 -0.00022 -0.00062 0.00003 -0.00022 0.00008 -0.00017 -0.00247 -0.00258 0.00223 0.00246 0.00021 0.00009 0.00043 0.00031 0.00003 0.00061 0.00035 0.00073 0.00048 0.00001 -0.00003 0.00001 -0.00015 0.00003 0.00001 -0.00002 -0.00019 -0.00005 -0.00038 0.00003 -0.00003 0.00023 -0.00002 0.00001 -0.00001 -0.00019 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00004 0.00000 0.00007 0.00016 0.00022 0.00007 -0.00013 -0.00006 0.00009 0.00005 -0.00008 0.00010 -0.00002 0.00005 0.00004 -0.00004 0.00005 -0.00002 0.00005 0.00003 0.00009 0.00008 -0.00000 -0.00013 -0.00006 0.00001 -0.00038 -0.00009 -0.00009 -0.00037 -0.00005 -0.00018 -0.00010 -0.00006 -0.00008 -0.00023 0.00025 -0.00022 0.00026 -0.00024 0.00024 0.00011 -0.00006 -0.00040 -0.00045 0.00010 0.00004 -0.00009 -0.00002 -0.00061 -0.00054 0.00017 0.00020 0.00012 0.00009 0.00009 0.00013 0.00022 0.00026 -0.00006 0.00034 0.00018 0.00037 0.00021 0.00004 -0.00005 0.00003 -0.00023 0.00067 -0.00002 -0.00008 0.00003 0.00010 -0.00031 0.00001 -0.00001 -0.00016 -0.00002 -0.00004 -0.00001 0.00010 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00002 0.00003 -0.00001 0.00006 -0.00000 -0.00014 0.00011 0.00017 0.00010 0.00001 0.00036 0.00002 0.00007 0.00010 -0.00002 -0.00000 -0.00037 0.00007 -0.00014 -0.00013 -0.00011 -0.00001 -0.00008 0.00020 0.00011 -0.00011 -0.00026 0.00033 -0.00016 -0.00036 -0.00000 -0.00014 -0.00012 0.00004 -0.00011 0.00043 0.00051 0.00048 0.00016 0.00059 0.00017 0.00061 0.00015 0.00058 -0.00084 -0.00098 -0.00048 -0.00094 -0.00013 -0.00058 -0.00006 -0.00024 -0.00053 -0.00071 -0.00230 -0.00238 0.00234 0.00254 0.00030 0.00022 0.00065 0.00057 -0.00004 0.00095 0.00053 0.00110 0.00069 2.64139 2.67126 2.61336 2.87316 3.45006 1.90972 1.93193 2.98673 2.88364 3.27530 1.86410 1.85103 3.42041 1.81683 1.88689 1.81639 3.13540 1.83786 1.81722 1.82587 1.81904 1.83699 1.91411 1.96855 1.87115 1.94129 1.88861 1.87677 2.19045 1.98493 2.01571 1.95093 2.83146 1.89604 2.14841 1.88097 1.77728 2.18103 1.86098 1.87111 1.81170 1.77393 1.81588 2.03383 1.85370 2.17867 1.80349 1.85714 3.00868 3.09465 2.85269 2.92684 2.88606 3.15202 3.06526 3.21757 3.11716 3.21440 2.62306 0.43336 -1.62441 1.11679 -2.87665 -0.94652 1.34323 -3.04512 -0.75538 0.13778 -2.16032 0.05814 -2.15495 2.36776 0.15466 -0.84638 1.16170 3.09310 -1.18199 -0.08842 -2.18652 0.34401 -1.81178 -1.18004 0.68431 1.15599 3.02034 -2.30986 3.10631 1.04075 1.30301 -0.76255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.001570 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.027796e-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 8 9 9 10 11 11 12 13 13 17 19 21 2 3 4 5 22 6 7 19 11 13 19 17 21 21 12 15 17 14 16 18 20 22 1.3977 1.4136 1.3829 1.5205 1.8253 1.0106 1.0224 1.5805 1.5259 1.7334 0.9864 0.9795 1.8101 0.9614 0.9985 0.9612 1.6591 0.9726 0.9616 0.9662 0.9626 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 12 8 8 14 9 9 12 6 6 8 9 9 10 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 10 22 22 109.6734 112.7909 107.2069 111.2279 108.2056 107.5311 125.5116 113.7215 115.4819 111.7742 162.23 108.6147 123.0935 107.7671 101.825 124.9649 106.6265 107.228 103.7986 101.6467 104.05 116.5362 106.2097 124.8327 103.3208 106.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 11 3 5 5 17 11 6 7 9 12 22 6 7 9 12 19 11 21 17 21 19 11 21 17 14 10 1 1 11 14 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.3907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3257 163.4279 167.7048 165.3796 180.5974 175.6345 184.3599 178.5973 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 19 19 13 13 7 7 15 15 8 12 12 18 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 22 22 22 6 7 6 7 6 7 9 10 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 150.2656 24.8007 -93.0994 63.9785 -164.8537 -54.2414 76.9264 -174.4812 -43.3134 7.9424 -123.721 3.3591 -123.4161 135.6698 8.8947 -48.4909 66.5746 177.2519 -67.6826 -4.9347 -125.1421 19.5762 -103.9527 -67.6283 39.1953 66.1962 173.0199 -132.343 177.9237 59.5998 74.5936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0208912572 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9756,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.416,2.2982;-1.482,.7584,2.1046; 0.000000 1.390390 0.000000 1.403087 2.278051 0.000000 1.373941 2.294606 2.286805 0.000000 1.514635 2.343441 2.378002 2.335354 0.000000 2.161367 2.613933 2.713965 3.254708 1.017412 0.000000 2.193088 3.287975 2.797256 2.606975 1.035994 1.696674 0.000000 3.524876 3.163510 3.909194 4.788343 2.900225 2.000272 3.691383 0.000000 3.719033 5.056851 3.510603 3.108819 4.002799 4.796698 3.415638 6.684223 0.000000 4.078872 5.131652 3.265264 3.718399 4.970744 5.603353 4.782458 7.119001 2.307200 0.000000 3.452061 4.679818 3.796955 3.485780 2.502390 3.038976 1.466708 4.985735 2.983475 4.853636 0.000000 3.508060 4.832305 3.777239 3.206802 2.957612 3.680921 2.014775 5.676593 2.101811 4.184948 1.000403 0.000000 3.839655 2.862000 4.392394 4.987633 3.743260 3.163817 4.723939 1.703587 7.454332 7.628706 6.153071 6.697775 0.000000 3.074669 1.953019 3.684238 4.169387 3.286403 2.929120 4.315274 2.084226 6.768796 6.850068 5.778895 6.201894 0.966837 0.000000 3.999674 5.236397 4.057029 4.206520 3.044333 3.349253 2.068560 5.178338 3.247273 4.978408 0.959669 1.570498 6.512178 6.209235 0.000000 4.282442 3.265233 5.055620 5.277037 4.073187 3.579503 5.031147 2.259265 7.895586 8.240181 6.440008 7.003472 0.959466 1.531684 6.882841 0.000000 3.924438 5.251239 4.035891 3.168653 3.970917 4.832219 3.262987 6.798885 0.981785 3.245577 2.612486 1.620338 7.588666 6.934747 3.045333 7.924899 0.000000 3.607342 4.822508 3.962040 2.587959 3.832883 4.791412 3.296007 6.709000 1.536349 3.405690 2.973347 2.075296 7.306130 6.593065 3.616214 7.573444 0.961067 0.000000 3.446830 3.482564 3.699429 4.686697 2.548419 1.533585 3.124864 0.987482 6.157000 6.748264 4.272430 5.030415 2.668516 2.889025 4.346433 3.189084 6.261601 6.293594 0.000000 3.732495 3.831417 3.618456 5.039868 3.057330 2.100146 3.556421 1.554035 6.231602 6.583363 4.601648 5.309038 3.085874 3.281038 4.515454 3.783953 6.467747 6.589570 0.960132 0.000000 3.679732 4.873708 2.852962 3.471193 4.332823 4.925571 4.035040 6.528843 1.753775 0.958793 4.015565 3.410873 7.218323 6.508897 4.061586 7.831287 2.725317 3.066733 6.062215 5.898319 0.000000 2.861598 4.002062 1.899408 2.919640 3.612582 4.139125 3.493717 5.637135 2.197186 1.531132 3.798812 3.379400 6.280001 5.574563 3.899495 6.919680 3.049264 3.244172 5.228834 5.059346 0.967176 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:-.2701,-.7165,-.3405;-1.4655,-1.3562,-.6486;.1147,-1.058,.9649;.7257,-1.016,-1.2384;-.522,.7755,-.4091;-1.2886,1.1222,.163;.3025,1.4004,-.3562;-3.2265,.9426,.6249;3.3625,-.0487,.0946;3.2228,-1.9855,1.3406;1.4976,2.2482,-.2896;2.2957,1.6723,-.469;-4.0836,-.3357,-.1054;-3.3382,-.9157,-.3121;1.6535,2.6736,.5564;-4.463,-.0978,-.954;3.4319,.5383,-.6893;3.0955,.0086,-1.4173;-2.521,1.5379,.9756;-2.4386,1.326,1.9084;2.9269,-1.0795,1.4449;1.9614,-1.12,1.4049; 1.3147965 0.5018965 0.4451470 -24.65162 -24.65049 -24.64447 -19.16986 -19.16004 -19.15947 -19.15201 -19.14780 -19.13636 -6.86810 -1.21118 -1.16635 -1.16418 -1.07556 -1.05826 -1.04771 -1.04225 -1.03704 -1.02104 -0.60271 -0.59940 -0.57631 -0.56846 -0.56500 -0.56242 -0.54786 -0.53601 -0.51423 -0.50538 -0.45861 -0.44242 -0.43209 -0.43141 -0.42007 -0.41868 -0.40992 -0.40421 -0.39376 -0.38728 -0.37510 -0.37373 -0.35776 -0.35035 -0.34915 -0.34084 -0.33093 -0.02108 -0.00499 0.01643 0.02389 0.04740 0.05757 0.07266 0.09227 0.10078 0.10954 0.11625 0.12149 0.12776 0.13638 0.14258 0.14669 0.15765 0.16483 0.16652 0.16885 0.17438 0.18173 0.18684 0.19557 0.20185 0.20884 0.21673 0.23553 0.23695 0.24637 0.24945 0.25495 0.25702 0.26097 0.27714 0.28368 0.28877 0.29430 0.29867 0.31078 0.31449 0.31697 0.33511 0.34928 0.35364 0.37060 0.37686 0.38717 0.39172 0.40673 0.42236 0.43180 0.46352 0.47164 0.48052 0.48438 0.51061 0.51342 0.52224 0.53665 0.54290 0.55214 0.56430 0.57060 0.57417 0.59132 0.60878 0.62626 0.64548 0.66315 0.67185 0.76163 0.90650 0.91593 0.92992 0.95229 0.95521 0.96496 0.96831 0.97786 0.98178 1.00182 1.00823 1.01830 1.03785 1.04617 1.05470 1.06808 1.08464 1.09490 1.10444 1.16327 1.21032 1.22397 1.23492 1.24198 1.26069 1.27245 1.28600 1.29636 1.31953 1.33165 1.34313 1.35151 1.35663 1.37565 1.39114 1.40128 1.40677 1.41050 1.41711 1.42653 1.44897 1.44989 1.46497 1.48908 1.50380 1.51405 1.52630 1.55480 1.57704 1.58510 1.60934 1.63315 1.64823 1.65897 1.68730 1.70786 1.72294 1.75130 1.76977 1.82347 1.89056 1.94596 1.97548 1.97985 1.99576 2.00873 2.01197 2.02937 2.04900 2.10774 2.18058 2.20604 2.26585 2.27488 2.28784 2.32046 2.33108 2.36906 2.37918 2.43279 2.53437 2.54857 2.56164 2.60956 2.63167 2.64647 2.67766 2.70674 2.71606 2.78641 2.80584 2.86684 3.06558 3.07778 3.08525 3.10338 3.11450 3.12963 3.16062 3.16321 3.17819 3.19353 3.23543 3.25719 3.27692 3.28601 3.30033 3.30863 3.32758 3.45382 3.60419 3.64013 3.67590 3.68882 3.71941 3.77236 3.77478 3.79903 3.80318 3.81660 3.83095 3.84129 3.85474 3.87715 3.88436 3.89024 3.89684 3.91533 3.92568 3.96268 3.98093 4.09716 4.26295 4.28150 4.39901 4.64662 4.67020 4.94345 4.96589 4.97470 4.98079 5.00115 5.05679 5.32125 5.34952 5.35636 5.37454 5.39357 5.55496 5.59987 5.62431 5.63550 5.65457 5.65828 5.82466 6.29413 6.32625 6.36686 6.39166 6.43367 6.44860 6.51377 6.61102 6.67895 14.56372 49.84583 49.86474 49.87968 49.89247 49.92762 49.94368 66.82813 66.83587 66.85025 1-A. -1.1924 0.6973 1.4260 1.9854 -57.5935 -60.5277 -58.5792 -6.8471 4.0471 3.4098 1.3067 -1.6276 0.3209 -6.8471 4.0471 3.4098 -47.4394 -17.7752 1.0863 27.3773 -23.1104 -24.5050 -18.5369 5.4528 19.3012 0.6421 -2069.0440 -574.1026 -294.4095 -135.1219 148.7843 -8.1467 14.6119 -45.3628 18.8643 -401.8977 -336.2648 -141.8683 13.7505 45.5632 -12.8035 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; 0.000000 1.397744 0.000000 1.413595 2.298327 0.000000 1.382915 2.315962 2.307888 0.000000 1.520533 2.350137 2.377677 2.343348 0.000000 2.137676 2.651999 2.611140 3.242904 1.010589 0.000000 2.166772 3.263235 2.804295 2.543529 1.022378 1.683176 0.000000 3.474079 3.190225 3.652462 4.802637 2.939215 2.056209 3.739049 0.000000 3.678416 5.006863 3.416103 3.055313 4.055751 4.743671 3.508320 6.544304 0.000000 4.321852 5.372937 3.300339 4.185253 5.137329 5.524027 4.959410 6.766716 2.487734 0.000000 3.434165 4.671380 3.840917 3.342746 2.545856 3.106371 1.525904 5.131704 3.060942 5.009992 0.000000 3.452565 4.784827 3.742838 3.051471 2.990746 3.689418 2.073191 5.723138 2.162144 4.348892 0.998517 0.000000 3.693285 2.762450 4.007742 4.943942 3.742735 3.198040 4.727169 1.733382 7.215815 7.234010 6.237808 6.679968 0.000000 2.925714 1.837719 3.378206 4.098231 3.255163 2.953299 4.272220 2.154397 6.538252 6.616329 5.792617 6.127820 0.972564 0.000000 4.169265 5.412102 4.355554 4.214496 3.194603 3.522327 2.203165 5.427155 3.446609 5.245179 0.961198 1.583251 6.715900 6.372882 0.000000 4.365990 3.290101 4.856369 5.512124 4.357741 3.870418 5.347189 2.416576 7.979611 8.109092 6.860637 7.339755 0.961633 1.551073 7.373825 0.000000 3.753704 5.068119 3.848986 2.922197 3.948009 4.751462 3.292926 6.685669 0.979531 3.449193 2.643125 1.659130 7.365808 6.668557 3.155344 8.055599 0.000000 3.258989 4.456855 3.584676 2.182215 3.679776 4.583007 3.212546 6.462073 1.531185 3.657894 2.934410 2.081715 6.940414 6.167750 3.654329 7.572786 0.966217 0.000000 3.426749 3.536426 3.523322 4.696843 2.585618 1.580495 3.175511 0.986434 6.055618 6.427490 4.428537 5.086888 2.689655 2.945242 4.605898 3.373121 6.185407 6.086671 0.000000 3.806079 4.028116 3.531012 5.100339 3.149776 2.187226 3.623945 1.558777 6.083002 6.153503 4.738472 5.327357 3.132716 3.431787 4.787305 3.918244 6.348135 6.344775 0.962600 0.000000 3.704482 4.893262 2.775210 3.610931 4.330295 4.733045 4.063499 6.131407 1.810086 0.961439 4.064682 3.445462 6.749367 6.153380 4.291041 7.620040 2.761286 3.052855 5.710720 5.489890 0.000000 2.885779 4.000726 1.825338 3.039776 3.636246 3.985504 3.565654 5.262713 2.243271 1.548277 3.922239 3.463091 5.796702 5.197776 4.255156 6.668991 3.045337 3.110072 4.926086 4.736754 0.972118 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:-.283,-.5806,-.5371;-1.4758,-1.1457,-.9969;-.0162,-1.0344,.7748;.786,-.8269,-1.3792;-.4887,.9251,-.4864;-1.1952,1.2168,.1748;.3639,1.4829,-.4012;-3.1183,.8929,.8262;3.2904,-.3218,.2965;2.8593,-2.0322,2.0508;1.7009,2.2156,-.3397;2.4362,1.5419,-.3905;-3.9212,-.4531,.0856;-3.1879,-.8913,-.3793;1.9246,2.8421,.354;-4.6446,-.3847,-.5443;3.3904,.1919,-.5315;2.9009,-.3256,-1.1843;-2.4184,1.5186,1.129;-2.2868,1.3416,2.066;2.585,-1.1672,1.7332;1.6425,-1.244,1.5074; 1.2568570 0.5131387 0.4753198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.38D-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 -4.69127060e-01 2.74327869e-01 5.61049573e-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 0.000817286 -0.000792822 -0.002536098 0.007683204 -0.005673258 -0.001724991 -0.007612123 -0.002185322 0.004992073 -0.002838361 0.008454536 -0.001083561 -0.000696474 -0.001096750 -0.002561884 -0.000117748 0.003513155 0.001121348 0.003520514 -0.001279132 0.001669934 0.000813576 -0.001465936 0.000289152 -0.000176313 0.000246645 0.001874860 0.000713040 0.001346987 0.003635512 -0.000147539 0.000550096 -0.001498236 -0.001085875 0.000563704 0.000184055 -0.001969242 -0.002438074 -0.000548693 -0.000203740 0.005110614 0.003210760 -0.002849189 -0.001200632 -0.000731620 0.003422675 0.000088215 -0.002099389 -0.001946322 0.000021660 -0.001867567 0.003502141 0.001818401 0.000492699 -0.000409516 -0.000027292 -0.001382013 -0.001693230 -0.002594711 0.001494072 -0.003258130 0.000865655 -0.002283163 0.004531366 -0.003825739 -0.000647252 0.008454536 0.002744361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548466449268 -783.548467253791 -0.000000804524 -783.548467241943 0.000000011848 -783.548467271247 -0.000000029304 -783.548467271477 -0.000000000229 -783.548467271500 -0.000000000023 -783.548467271 6 7.811788395707e+02 -3.203433786092e+03 9.667139012485e+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) PT19283.200S Fri Sep 30 02:29:05 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 0.919829 -0.413979 -0.381714 -0.347899 -0.924295 0.548521 0.581143 0.405089 0.404708 0.274203 -0.703429 0.430581 -0.572338 0.311008 0.270749 0.270356 -0.632713 0.262764 -0.674003 0.273540 -0.609250 0.307132 0.00000 -24.65758 -24.65749 -24.65292 -19.18065 -19.15697 -19.15314 -19.14725 -19.14221 -19.12799 -6.87898 -1.21508 -1.17254 -1.17003 -1.08113 -1.05074 -1.03932 -1.03564 -1.03159 -1.01300 -0.60994 -0.60449 -0.57514 -0.56369 -0.56199 -0.56009 -0.54223 -0.53070 -0.51802 -0.50949 -0.45546 -0.44111 -0.43490 -0.42847 -0.42193 -0.41669 -0.40933 -0.40650 -0.39510 -0.38493 -0.38145 -0.37738 -0.35463 -0.34697 -0.34634 -0.33516 -0.32368 -0.01799 0.00106 0.01880 0.02541 0.04844 0.06174 0.07110 0.09642 0.10048 0.11000 0.11662 0.12631 0.13185 0.14154 0.14337 0.14488 0.16213 0.16555 0.17268 0.17403 0.18225 0.18446 0.18876 0.19746 0.19875 0.20891 0.22555 0.22965 0.23818 0.24154 0.24501 0.25413 0.25818 0.27067 0.27685 0.27972 0.28780 0.29111 0.29477 0.31362 0.31629 0.32067 0.33869 0.34271 0.35146 0.35398 0.36488 0.38290 0.39211 0.39798 0.41769 0.43720 0.46193 0.47427 0.48443 0.48754 0.49582 0.51183 0.51894 0.54095 0.54603 0.54706 0.56545 0.56792 0.57735 0.58389 0.60799 0.62058 0.65582 0.66005 0.67122 0.75900 0.91065 0.92510 0.93639 0.94805 0.96794 0.97551 0.98029 0.98634 0.99170 0.99862 1.01188 1.01706 1.02715 1.03838 1.06439 1.06989 1.08413 1.09867 1.10088 1.15100 1.21255 1.22878 1.24657 1.24770 1.27519 1.28404 1.30476 1.31765 1.32603 1.33402 1.35294 1.35364 1.36246 1.36928 1.38654 1.39573 1.39984 1.40461 1.40880 1.43047 1.43754 1.45000 1.46083 1.46458 1.49749 1.51140 1.53322 1.55769 1.56747 1.57004 1.59405 1.61578 1.64688 1.67321 1.69226 1.71549 1.72603 1.74135 1.77301 1.81596 1.88091 1.95590 1.96232 1.99380 2.00674 2.01300 2.02317 2.04497 2.06085 2.10920 2.21188 2.24056 2.24575 2.26941 2.27137 2.29805 2.32482 2.37138 2.38386 2.41592 2.47004 2.47438 2.49975 2.56730 2.64359 2.66256 2.66870 2.67924 2.69865 2.76964 2.79154 2.83997 3.06976 3.08007 3.09417 3.10751 3.12701 3.13292 3.15419 3.16540 3.17808 3.19718 3.21671 3.26857 3.27680 3.28608 3.29448 3.30390 3.33308 3.43519 3.63628 3.65772 3.68788 3.70066 3.72750 3.74055 3.77681 3.78928 3.79682 3.81151 3.83026 3.83289 3.86278 3.87334 3.87856 3.88783 3.89814 3.90793 3.91747 3.95503 3.97250 4.07630 4.24272 4.25550 4.37882 4.64302 4.66153 4.93731 4.95707 4.97231 4.97625 5.00886 5.05681 5.32257 5.35094 5.35429 5.36930 5.40697 5.50271 5.60810 5.62384 5.63680 5.64759 5.65555 5.76923 6.29036 6.32334 6.36052 6.38717 6.42616 6.44650 6.51655 6.62957 6.68849 14.53447 49.84581 49.86279 49.87284 49.88839 49.92599 49.93928 66.82176 66.83286 66.84451 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 0.891583 -0.377686 -0.375898 -0.351411 -0.875603 0.539152 0.565870 0.395521 0.374093 0.282213 -0.695516 0.404183 -0.605168 0.306861 0.275645 0.282626 -0.599267 0.267198 -0.654779 0.269965 -0.619039 0.299457 -0.00000 -7.15610552e-01 2.22367517e-01 1.03246197e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8189 0.5652 2.6243 3.2426 -55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291 1.8583 0.2843 -2.1427 -3.3794 6.1811 1.6291 -86.5873 -8.4902 12.4019 32.5470 -18.6749 -9.3225 -9.2229 -3.1008 21.6882 -7.6183 -1726.3997 -506.8110 -357.5142 -40.1826 172.3780 15.9577 2.1032 -30.2081 2.7285 -371.0302 -338.6269 -135.9199 9.7244 59.2753 -36.6163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5484673 7.856E-9 1.632E-5 2.4131546,-2.6392135,0.2260589,0.094697,-2.7559256,4.1375873 C01 [X(B1F3H12O6)] -0.1768202 -1.2332201 0.2746384 -0.000016520 -0.000022705 -0.000020586 0.000003925 -0.000007483 -0.000002365 0.000012956 -0.000002920 -0.000021087 -0.000004035 -0.000000124 -0.000004218 -0.000015694 0.000026274 0.000065270 0.000006414 -0.000002283 -0.000017103 0.000026320 -0.000015657 -0.000012792 0.000041478 0.000011171 -0.000027998 -0.000013439 0.000005920 -0.000023156 -0.000010115 0.000007320 -0.000013775 -0.000010776 -0.000004294 0.000010289 0.000005428 0.000000319 0.000003055 -0.000025511 -0.000003678 0.000004862 -0.000008134 0.000002300 -0.000001487 0.000003336 0.000005966 -0.000003352 0.000001179 0.000004600 0.000001851 0.000013374 0.000004746 0.000022500 -0.000008763 -0.000003374 -0.000008731 -0.000019244 0.000001850 0.000029794 0.000001405 0.000005533 -0.000004404 0.000031197 -0.000020810 0.000011953 -0.000014780 0.000007331 0.000011480 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF77 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; Optimization 6Agua-BF3 CONF77 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/CONF77/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 8 9 9 10 11 11 12 13 13 17 19 21 2 3 4 5 22 6 7 19 11 13 19 17 21 21 12 15 17 14 16 18 20 22 1.3977 1.4136 1.3829 1.5205 1.8253 1.0106 1.0224 1.5805 1.5259 1.7334 0.9864 0.9795 1.8101 0.9614 0.9985 0.9612 1.6591 0.9726 0.9616 0.9662 0.9626 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 7 7 12 8 8 14 9 9 12 6 6 8 9 9 10 1 1 1 1 1 1 3 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 10 22 22 109.6734 112.7909 107.2069 111.2279 108.2056 107.5311 125.5116 113.7215 115.4819 111.7742 162.23 108.6147 123.0935 107.7671 101.825 124.9649 106.6265 107.228 103.7986 101.6467 104.05 116.5362 106.2097 124.8327 103.3208 106.4004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 11 3 5 5 17 11 3 6 7 9 12 22 6 7 9 12 22 19 11 21 17 21 19 11 21 17 21 14 10 1 1 11 14 10 1 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3257 163.4279 167.7048 165.3796 180.5974 175.6345 184.3599 178.5973 184.1776 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 19 19 13 13 7 7 15 15 8 12 12 18 18 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 17 3 3 3 5 5 5 5 5 5 21 21 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 21 22 22 22 6 7 6 7 6 7 9 10 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 22 150.2656 24.8007 -93.0994 63.9785 -164.8537 -54.2414 76.9264 -174.4812 -43.3134 7.9424 -123.721 3.3591 -123.4161 135.6698 8.8947 -48.4909 66.5746 177.2519 -67.6826 -4.9347 -125.1421 19.5762 -103.9527 -67.6283 39.1953 66.1962 173.0199 -132.343 177.9237 59.5998 74.5936 -43.7304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00036 0.00063 0.00117 0.00229 0.00277 0.00357 0.00376 0.00467 0.00580 0.00746 0.00971 0.01037 0.01375 0.01498 0.01570 0.01689 0.01776 0.01934 0.02029 0.02108 0.02322 0.02596 0.02888 0.02895 0.02983 0.03416 0.03547 0.04456 0.04602 0.06156 0.06439 0.06895 0.07246 0.07603 0.08401 0.08509 0.09187 0.09849 0.11461 0.12329 0.16339 0.17898 0.24760 0.27204 0.29357 0.36257 0.37977 0.39935 0.41241 0.45816 0.46812 0.49198 0.49775 0.52451 0.53824 0.54234 0.54242 0.54311 1.02087 Angle between quadratic step and forces= 82.07 degrees. 1 2 3 0.00144532 0.00000627 0.00000000 0.00000228 0.00000016 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 2.64135 2.67131 2.61333 2.87339 3.44939 1.90974 1.93202 2.98670 2.88354 3.27562 1.86409 1.85105 3.42057 1.81686 1.88692 1.81640 3.13530 1.83788 1.81722 1.82589 1.81905 1.83704 1.91416 1.96857 1.87111 1.94129 1.88854 1.87677 2.19059 1.98481 2.01554 1.95083 2.83145 1.89568 2.14839 1.88089 1.77718 2.18105 1.86098 1.87148 1.81163 1.77407 1.81601 2.03394 1.85371 2.17874 1.80329 1.85704 3.00879 3.09492 2.85235 2.92700 2.88642 3.15202 3.06540 3.21769 3.11711 3.21451 2.62263 0.43285 -1.62489 1.11663 -2.87724 -0.94669 1.34262 -3.04527 -0.75596 0.13862 -2.15934 0.05863 -2.15402 2.36789 0.15524 -0.84633 1.16195 3.09363 -1.18128 -0.08613 -2.18414 0.34167 -1.81432 -1.18034 0.68409 1.15534 3.01977 -2.30982 3.10535 1.04021 1.30190 -0.76324 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00006 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00009 0.00004 -0.00038 0.00073 0.00012 -0.00018 -0.00083 0.00024 -0.00118 0.00011 -0.00004 0.00045 -0.00003 -0.00002 -0.00003 -0.00003 0.00004 -0.00000 -0.00002 -0.00001 -0.00006 -0.00011 -0.00006 0.00002 0.00005 0.00009 0.00002 -0.00069 0.00033 0.00053 0.00033 -0.00034 0.00023 0.00094 0.00018 -0.00014 0.00096 -0.00000 -0.00031 -0.00001 -0.00041 -0.00004 -0.00051 -0.00011 -0.00122 0.00090 0.00014 -0.00014 -0.00033 0.00026 -0.00009 -0.00115 -0.00034 -0.00020 -0.00111 -0.00017 -0.00052 -0.00037 -0.00025 -0.00036 0.00003 0.00139 0.00011 0.00146 -0.00001 0.00134 0.00031 0.00108 -0.00125 -0.00258 0.00003 -0.00129 0.00003 -0.00049 -0.00122 -0.00173 -0.00889 -0.00937 0.00818 0.00884 0.00100 0.00077 0.00268 0.00245 -0.00105 0.00052 0.00023 0.00097 0.00068 0.00013 -0.00009 0.00004 -0.00038 0.00073 0.00012 -0.00018 -0.00083 0.00024 -0.00118 0.00011 -0.00004 0.00045 -0.00003 -0.00002 -0.00003 -0.00003 0.00004 -0.00000 -0.00002 -0.00001 -0.00006 -0.00011 -0.00006 0.00002 0.00005 0.00009 0.00002 -0.00069 0.00033 0.00053 0.00032 -0.00034 0.00023 0.00094 0.00018 -0.00014 0.00096 -0.00000 -0.00031 -0.00001 -0.00041 -0.00004 -0.00051 -0.00011 -0.00122 0.00090 0.00014 -0.00014 -0.00033 0.00026 -0.00009 -0.00115 -0.00034 -0.00020 -0.00111 -0.00017 -0.00052 -0.00037 -0.00025 -0.00036 0.00003 0.00139 0.00011 0.00146 -0.00001 0.00134 0.00031 0.00108 -0.00125 -0.00258 0.00003 -0.00129 0.00003 -0.00049 -0.00122 -0.00173 -0.00889 -0.00937 0.00818 0.00884 0.00100 0.00077 0.00268 0.00245 -0.00105 0.00052 0.00023 0.00097 0.00068 2.64148 2.67122 2.61337 2.87301 3.45012 1.90986 1.93184 2.98587 2.88379 3.27444 1.86420 1.85100 3.42102 1.81683 1.88690 1.81637 3.13527 1.83792 1.81722 1.82587 1.81904 1.83698 1.91405 1.96851 1.87113 1.94134 1.88863 1.87679 2.18990 1.98515 2.01607 1.95115 2.83111 1.89591 2.14932 1.88107 1.77704 2.18201 1.86098 1.87117 1.81162 1.77366 1.81597 2.03343 1.85360 2.17753 1.80419 1.85718 3.00864 3.09458 2.85262 2.92691 2.88527 3.15168 3.06520 3.21658 3.11694 3.21398 2.62226 0.43260 -1.62525 1.11667 -2.87585 -0.94658 1.34408 -3.04529 -0.75462 0.13893 -2.15826 0.05737 -2.15659 2.36792 0.15395 -0.84630 1.16146 3.09241 -1.18302 -0.09501 -2.19351 0.34985 -1.80548 -1.17934 0.68485 1.15803 3.02222 -2.31087 3.10588 1.04044 1.30287 -0.76256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.006954 0.001445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798886e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0135075165 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) -0.0209295147 0.000000 1.397744 0.000000 1.413595 2.298327 0.000000 1.382915 2.315962 2.307888 0.000000 1.520533 2.350137 2.377677 2.343348 0.000000 2.137676 2.651999 2.611140 3.242904 1.010589 0.000000 2.166772 3.263235 2.804295 2.543529 1.022378 1.683176 0.000000 3.474079 3.190225 3.652462 4.802637 2.939215 2.056209 3.739049 0.000000 3.678416 5.006863 3.416103 3.055313 4.055751 4.743671 3.508320 6.544304 0.000000 4.321852 5.372937 3.300339 4.185253 5.137329 5.524027 4.959410 6.766716 2.487734 0.000000 3.434165 4.671380 3.840917 3.342746 2.545856 3.106371 1.525904 5.131704 3.060942 5.009992 0.000000 3.452565 4.784827 3.742838 3.051471 2.990746 3.689418 2.073191 5.723138 2.162144 4.348892 0.998517 0.000000 3.693285 2.762450 4.007742 4.943942 3.742735 3.198040 4.727169 1.733382 7.215815 7.234010 6.237808 6.679968 0.000000 2.925714 1.837719 3.378206 4.098231 3.255163 2.953299 4.272220 2.154397 6.538252 6.616329 5.792617 6.127820 0.972564 0.000000 4.169265 5.412102 4.355554 4.214496 3.194603 3.522327 2.203165 5.427155 3.446609 5.245179 0.961198 1.583251 6.715900 6.372882 0.000000 4.365990 3.290101 4.856369 5.512124 4.357741 3.870418 5.347189 2.416576 7.979611 8.109092 6.860637 7.339755 0.961633 1.551073 7.373825 0.000000 3.753704 5.068119 3.848986 2.922197 3.948009 4.751462 3.292926 6.685669 0.979531 3.449193 2.643125 1.659130 7.365808 6.668557 3.155344 8.055599 0.000000 3.258989 4.456855 3.584676 2.182215 3.679776 4.583007 3.212546 6.462073 1.531185 3.657894 2.934410 2.081715 6.940414 6.167750 3.654329 7.572786 0.966217 0.000000 3.426749 3.536426 3.523322 4.696843 2.585618 1.580495 3.175511 0.986434 6.055618 6.427490 4.428537 5.086888 2.689655 2.945242 4.605898 3.373121 6.185407 6.086671 0.000000 3.806079 4.028116 3.531012 5.100339 3.149776 2.187226 3.623945 1.558777 6.083002 6.153503 4.738472 5.327357 3.132716 3.431787 4.787305 3.918244 6.348135 6.344775 0.962600 0.000000 3.704482 4.893262 2.775210 3.610931 4.330295 4.733045 4.063499 6.131407 1.810086 0.961439 4.064682 3.445462 6.749367 6.153380 4.291041 7.620040 2.761286 3.052855 5.710720 5.489890 0.000000 2.885779 4.000726 1.825338 3.039776 3.636246 3.985504 3.565654 5.262713 2.243271 1.548277 3.922239 3.463091 5.796702 5.197776 4.255156 6.668991 3.045337 3.110072 4.926086 4.736754 0.972118 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:-.283,-.5806,-.5371;-1.4758,-1.1457,-.9969;-.0162,-1.0344,.7748;.786,-.8269,-1.3792;-.4887,.9251,-.4864;-1.1952,1.2168,.1748;.3639,1.4829,-.4012;-3.1183,.8929,.8262;3.2904,-.3218,.2965;2.8593,-2.0322,2.0508;1.7009,2.2156,-.3397;2.4362,1.5419,-.3905;-3.9212,-.4531,.0856;-3.1879,-.8913,-.3793;1.9246,2.8421,.354;-4.6446,-.3847,-.5443;3.3904,.1919,-.5315;2.9009,-.3256,-1.1843;-2.4184,1.5186,1.129;-2.2868,1.3416,2.066;2.585,-1.1672,1.7332;1.6425,-1.244,1.5074; 1.2568570 0.5131387 0.4753198 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= 2.38D-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 -783.548467271499 -783.548467271 1 7.811788367868e+02 -3.203433766047e+03 9.667138839871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 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= 2.41D+00 1.89D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.55D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D-04 1.36D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.03D-07 4.23D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.63D-10 1.49D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.12D-13 3.16D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.79D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.526 0.663 63.532 -0.455 1.041 60.822 81.194 0.541 74.564 0.474 1.769 75.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5646.100S Fri Sep 30 02:42:21 2022 -24.65758 -24.65749 -24.65292 -19.18065 -19.15697 -19.15314 -19.14725 -19.14221 -19.12799 -6.87898 -1.21508 -1.17254 -1.17003 -1.08113 -1.05074 -1.03932 -1.03564 -1.03159 -1.01300 -0.60994 -0.60448 -0.57514 -0.56369 -0.56199 -0.56009 -0.54223 -0.53070 -0.51802 -0.50949 -0.45546 -0.44111 -0.43490 -0.42847 -0.42193 -0.41669 -0.40933 -0.40650 -0.39510 -0.38493 -0.38145 -0.37738 -0.35463 -0.34697 -0.34634 -0.33516 -0.32368 -0.01799 0.00106 0.01880 0.02541 0.04844 0.06174 0.07110 0.09642 0.10048 0.11000 0.11662 0.12631 0.13185 0.14154 0.14337 0.14488 0.16213 0.16555 0.17268 0.17403 0.18225 0.18446 0.18876 0.19746 0.19875 0.20891 0.22555 0.22965 0.23818 0.24154 0.24501 0.25413 0.25818 0.27067 0.27685 0.27972 0.28780 0.29111 0.29477 0.31362 0.31629 0.32067 0.33869 0.34271 0.35146 0.35398 0.36488 0.38290 0.39211 0.39798 0.41769 0.43720 0.46193 0.47427 0.48443 0.48754 0.49582 0.51183 0.51894 0.54095 0.54603 0.54706 0.56545 0.56792 0.57735 0.58389 0.60799 0.62058 0.65582 0.66005 0.67122 0.75900 0.91065 0.92510 0.93639 0.94805 0.96794 0.97551 0.98029 0.98634 0.99170 0.99862 1.01188 1.01706 1.02715 1.03838 1.06439 1.06989 1.08413 1.09867 1.10088 1.15100 1.21255 1.22878 1.24657 1.24770 1.27519 1.28404 1.30476 1.31765 1.32603 1.33402 1.35294 1.35364 1.36246 1.36928 1.38654 1.39573 1.39984 1.40461 1.40880 1.43047 1.43754 1.45000 1.46083 1.46458 1.49749 1.51140 1.53322 1.55769 1.56747 1.57004 1.59405 1.61578 1.64688 1.67321 1.69226 1.71549 1.72603 1.74135 1.77301 1.81596 1.88091 1.95590 1.96232 1.99380 2.00674 2.01300 2.02317 2.04497 2.06085 2.10920 2.21188 2.24056 2.24575 2.26941 2.27137 2.29805 2.32482 2.37138 2.38386 2.41592 2.47004 2.47438 2.49975 2.56730 2.64359 2.66256 2.66870 2.67924 2.69865 2.76964 2.79154 2.83997 3.06976 3.08007 3.09417 3.10751 3.12701 3.13292 3.15419 3.16540 3.17808 3.19718 3.21671 3.26857 3.27680 3.28608 3.29448 3.30390 3.33308 3.43519 3.63628 3.65772 3.68788 3.70066 3.72750 3.74055 3.77681 3.78928 3.79682 3.81151 3.83026 3.83289 3.86278 3.87334 3.87856 3.88783 3.89814 3.90793 3.91747 3.95503 3.97250 4.07630 4.24272 4.25550 4.37882 4.64302 4.66153 4.93731 4.95707 4.97231 4.97625 5.00886 5.05681 5.32257 5.35094 5.35429 5.36930 5.40697 5.50271 5.60810 5.62384 5.63680 5.64759 5.65555 5.76923 6.29036 6.32334 6.36052 6.38717 6.42616 6.44650 6.51655 6.62957 6.68849 14.53447 49.84581 49.86279 49.87284 49.88839 49.92599 49.93928 66.82176 66.83286 66.84451 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 0.891583 -0.377686 -0.375898 -0.351411 -0.875603 0.539152 0.565870 0.395521 0.374093 0.282213 -0.695516 0.404184 -0.605168 0.306861 0.275645 0.282626 -0.599267 0.267198 -0.654779 0.269965 -0.619040 0.299457 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 0.891583 -0.377686 -0.375898 -0.351411 0.229418 -0.015688 -0.015682 0.042025 0.010708 -0.037369 -0.00000 -7.15610485e-01 2.22367192e-01 1.03246109e+00 7.45262713e+01 6.63459414e-01 6.35316774e+01 -4.55487849e-01 1.04093438e+00 6.08224327e+01 -6.4720 -3.5638 -0.0802 0.0007 0.0010 0.0011 18.7246 26.6334 41.9946 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 18.6356 26.6294 41.9917 57.2277 68.7511 72.1210 98.0876 103.3293 165.9684 179.5076 211.1202 219.6773 230.2072 236.4418 251.1862 259.6850 270.9667 310.5378 323.9267 343.7026 351.8741 377.7438 391.7309 402.3819 466.2128 488.1386 505.3653 511.9237 519.8145 594.9700 605.9097 698.1378 736.4367 784.8937 884.0767 928.4076 962.7779 1009.7113 1027.4561 1083.9547 1127.7385 1327.6389 1629.1197 1632.8125 1661.9802 1683.0651 1700.3364 1771.7127 2736.3643 2960.3355 3181.2782 3412.4483 3545.2049 3683.4838 3689.9219 3818.1273 3870.4704 3887.2182 3890.6658 3892.4014 6.3812 5.1097 4.7091 9.1089 6.9235 5.1897 6.5785 6.4938 6.3666 7.4420 1.0630 4.1584 1.3156 4.4691 1.5754 3.0887 5.9465 4.8673 1.1248 1.1595 3.7008 1.2547 1.1787 3.9962 1.3126 2.4516 5.7097 2.2930 2.6039 1.0935 1.1158 1.1096 8.8236 1.0796 1.1050 7.2352 1.0689 1.1155 2.4577 3.1003 1.5983 1.3350 1.0798 1.0812 1.0731 1.0747 1.0711 1.0618 1.0981 1.0656 1.0674 1.0634 1.0613 1.0562 1.0556 1.0666 1.0669 1.0664 1.0721 1.0722 0.0013 0.0021 0.0049 0.0176 0.0193 0.0159 0.0373 0.0409 0.1033 0.1413 0.0279 0.1182 0.0411 0.1472 0.0586 0.1227 0.2572 0.2765 0.0695 0.0807 0.2700 0.1055 0.1066 0.3812 0.1681 0.3442 0.8592 0.3541 0.4146 0.2281 0.2413 0.3186 2.8195 0.3919 0.5088 3.6743 0.5838 0.6701 1.5286 2.1463 1.1976 1.3864 1.6885 1.6983 1.7465 1.7936 1.8245 1.9638 4.8442 5.5019 6.3648 7.2961 7.8590 8.4430 8.4681 9.1614 9.4163 9.4938 9.5613 9.5714 0.5641 1.6162 10.2719 1.8320 2.3532 3.8051 0.5689 4.4174 1.4381 25.0113 122.2083 13.4923 124.2540 21.0991 36.4949 92.4425 14.8655 50.9217 176.0608 45.8596 5.9930 23.0460 30.6674 48.0934 110.4748 20.2024 11.5328 77.3700 61.0950 201.4819 155.7671 48.9572 16.9403 160.2206 279.3094 289.6933 131.7897 120.0357 123.0226 292.0504 458.1603 139.7434 88.4595 74.0890 43.6951 41.4169 44.9909 60.9513 2734.8481 1231.4560 1135.8608 765.8113 520.3888 604.1708 153.5896 126.6495 81.4031 75.7230 159.7958 70.0116 -0.02 0.04 -0.12 -0.00 0.07 -0.19 -0.10 -0.00 -0.11 0.02 0.04 -0.06 0.00 0.04 -0.08 0.05 0.02 -0.02 0.01 0.03 -0.12 0.14 -0.09 0.18 -0.08 -0.01 0.18 -0.23 0.07 0.21 0.03 0.00 -0.15 0.02 -0.02 -0.02 0.14 -0.14 0.26 0.09 -0.07 0.13 0.02 0.13 -0.26 0.03 -0.18 0.38 0.00 -0.05 0.16 0.05 -0.07 0.14 0.13 -0.05 0.10 0.25 -0.06 0.08 -0.21 0.05 0.15 -0.18 0.03 0.06 -0.01 -0.05 0.01 -0.00 -0.04 -0.02 -0.01 -0.11 -0.01 -0.00 -0.01 0.00 -0.01 -0.06 0.08 0.05 -0.09 0.16 -0.01 -0.04 -0.02 0.06 -0.02 0.11 -0.02 0.08 0.02 0.02 0.22 0.16 -0.04 0.00 -0.15 -0.02 0.02 -0.11 -0.03 0.21 -0.21 -0.04 0.17 -0.19 -0.03 0.09 -0.24 0.05 0.39 -0.27 -0.00 0.02 -0.01 0.01 -0.02 0.01 0.12 -0.15 0.25 0.13 -0.39 0.21 -0.03 0.17 0.07 -0.01 0.08 0.05 -0.00 -0.02 -0.04 -0.04 0.05 -0.03 0.02 -0.10 -0.07 -0.04 -0.01 -0.08 0.05 -0.01 0.04 0.02 -0.02 0.01 0.07 -0.05 0.12 -0.02 -0.01 -0.02 0.03 -0.05 -0.12 0.00 0.42 0.37 0.08 -0.08 0.23 0.05 -0.09 0.03 -0.02 -0.03 0.04 -0.03 -0.02 0.02 0.10 -0.32 0.44 -0.04 -0.05 0.06 0.00 -0.11 -0.16 -0.10 -0.10 -0.10 -0.02 0.01 -0.04 -0.06 0.08 -0.02 -0.02 0.31 0.08 -0.00 0.19 0.04 0.04 0.04 -0.08 -0.01 -0.04 0.15 0.32 0.06 -0.13 -0.11 0.09 -0.29 -0.04 0.02 -0.06 -0.03 -0.02 -0.03 -0.06 0.05 -0.05 -0.03 0.01 -0.00 -0.04 -0.07 0.18 0.13 -0.12 0.25 -0.05 0.03 -0.02 -0.09 -0.02 0.07 -0.07 0.04 -0.01 -0.06 0.01 0.03 -0.06 0.06 -0.05 -0.03 0.06 -0.05 -0.23 -0.12 0.13 -0.39 -0.15 0.26 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 0.15 -0.10 0.30 0.16 -0.08 0.23 -0.01 0.15 0.03 0.01 0.08 0.06 -0.02 0.29 0.08 -0.00 0.09 0.06 -0.05 0.15 -0.09 -0.03 0.09 -0.05 -0.01 0.09 -0.05 -0.04 -0.23 0.00 0.07 -0.15 -0.07 -0.11 0.00 0.07 0.12 -0.13 -0.04 0.07 -0.18 -0.08 -0.11 -0.15 -0.11 -0.08 -0.10 -0.11 0.23 -0.13 -0.07 -0.07 -0.08 -0.14 0.08 -0.19 -0.10 0.02 -0.18 -0.06 -0.04 -0.27 0.08 0.08 -0.51 0.02 0.01 0.02 0.01 -0.01 0.13 0.04 0.01 0.03 0.06 0.00 0.11 -0.01 0.03 -0.17 -0.02 0.00 0.15 0.01 0.04 0.02 0.26 -0.00 0.03 0.20 0.04 0.04 0.13 -0.14 -0.02 -0.07 0.03 -0.03 0.02 0.05 0.00 0.06 0.09 -0.02 -0.23 0.07 -0.05 -0.15 -0.04 -0.10 -0.02 0.01 -0.04 0.00 0.23 0.21 -0.48 -0.02 -0.14 -0.05 0.06 -0.07 -0.01 0.05 -0.09 0.01 -0.21 0.05 -0.04 -0.42 0.25 0.03 0.03 -0.01 0.03 0.03 -0.05 0.03 -0.05 -0.01 -0.05 0.01 -0.17 0.00 0.05 0.04 -0.05 -0.04 0.16 -0.07 -0.21 -0.02 -0.05 -0.14 -0.03 0.03 -0.18 -0.07 -0.04 -0.07 0.10 0.11 0.17 -0.04 0.06 -0.05 0.06 0.06 -0.09 -0.28 0.04 -0.03 -0.22 0.04 0.06 0.08 0.02 0.06 0.04 0.05 -0.06 -0.17 -0.07 0.07 0.06 0.00 0.31 0.01 0.11 0.57 -0.02 -0.05 -0.09 0.14 0.08 -0.10 0.20 0.10 0.02 0.05 -0.04 0.03 0.09 -0.09 0.02 0.03 0.03 0.14 -0.11 -0.10 -0.05 0.04 0.04 0.11 0.14 0.10 -0.11 0.01 0.03 -0.07 0.01 0.07 -0.10 0.02 0.02 0.03 0.06 0.07 -0.08 -0.09 -0.14 -0.01 -0.03 0.08 -0.10 -0.05 0.02 -0.14 -0.09 -0.06 0.28 0.01 -0.07 0.29 0.02 -0.07 -0.06 -0.14 0.08 0.26 -0.06 -0.06 -0.25 -0.15 -0.19 -0.53 -0.13 -0.01 -0.03 0.13 0.08 -0.06 0.19 0.09 0.00 -0.04 0.05 -0.01 -0.03 0.10 -0.05 -0.02 -0.04 -0.01 0.04 -0.22 -0.16 -0.02 -0.03 0.08 -0.01 0.10 -0.06 -0.01 -0.08 -0.05 -0.01 -0.08 -0.06 -0.02 -0.04 -0.07 0.05 0.05 0.25 0.06 0.02 0.39 -0.09 0.04 -0.04 -0.03 0.01 -0.01 0.01 0.02 -0.18 0.06 0.08 -0.24 0.05 -0.00 -0.04 0.06 -0.07 -0.25 0.07 0.17 0.04 0.01 -0.03 -0.15 -0.03 0.13 -0.02 0.01 0.01 0.06 -0.06 -0.01 0.39 -0.04 0.19 0.38 -0.01 0.23 -0.13 0.02 0.02 -0.20 0.12 0.04 -0.12 0.02 0.01 -0.24 -0.13 -0.05 -0.02 0.04 0.02 -0.00 0.07 0.04 -0.00 -0.00 0.01 0.09 -0.06 -0.07 0.09 0.02 0.04 0.23 -0.01 0.02 0.02 0.01 0.01 0.03 0.03 0.04 0.38 -0.10 -0.17 0.44 0.02 -0.19 0.02 0.09 -0.06 0.32 -0.27 -0.11 0.06 0.03 0.05 0.12 -0.00 0.02 0.01 0.01 0.01 -0.00 -0.07 0.00 0.21 0.00 0.07 0.20 0.00 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 -0.01 0.07 -0.17 0.12 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 0.03 0.07 -0.09 0.20 0.01 0.00 -0.00 0.43 0.66 -0.42 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.04 0.30 0.06 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.04 0.00 -0.01 -0.09 0.02 -0.03 -0.01 -0.00 -0.03 0.03 -0.02 -0.05 -0.01 -0.01 -0.03 0.00 0.01 -0.08 -0.01 -0.05 -0.01 -0.01 0.01 0.22 0.02 -0.19 -0.17 -0.01 0.61 0.04 0.24 -0.01 0.02 0.26 -0.14 0.01 0.01 0.00 -0.00 -0.03 0.02 -0.02 -0.09 0.32 0.02 0.03 -0.01 0.20 0.01 -0.19 0.15 0.00 -0.15 -0.02 -0.00 0.01 -0.02 0.02 0.01 -0.09 -0.15 0.17 -0.05 -0.20 0.08 0.01 0.01 -0.00 0.00 0.03 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 0.02 0.01 -0.02 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.02 0.04 0.03 0.05 -0.05 0.01 0.07 0.33 0.85 -0.02 -0.01 -0.03 -0.05 -0.05 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.09 -0.13 0.10 -0.00 -0.04 -0.02 -0.03 0.01 0.04 0.03 -0.02 0.01 -0.02 0.03 0.04 -0.02 -0.00 0.04 0.02 -0.03 -0.08 0.04 -0.27 -0.07 0.04 -0.06 -0.05 0.04 -0.02 -0.05 0.03 0.07 -0.02 0.01 -0.17 -0.04 0.05 0.01 -0.06 0.12 0.00 -0.03 0.06 0.01 -0.04 -0.12 0.17 0.26 -0.08 0.01 0.02 -0.01 -0.17 -0.51 0.08 0.08 -0.01 0.06 0.05 -0.05 -0.07 -0.10 -0.07 -0.00 -0.03 -0.03 0.04 -0.10 0.17 -0.05 -0.21 -0.11 0.00 -0.02 0.01 0.07 -0.04 -0.02 -0.16 0.18 0.28 -0.25 0.24 0.30 -0.02 0.03 0.02 -0.03 0.14 0.04 -0.02 -0.03 -0.01 0.01 -0.08 -0.01 -0.03 0.01 -0.00 -0.02 0.00 -0.01 -0.04 -0.00 -0.01 -0.03 -0.01 0.01 -0.07 -0.01 0.04 -0.01 -0.00 0.03 0.04 -0.07 -0.00 -0.05 0.11 0.24 0.10 0.05 0.08 0.14 0.10 0.20 -0.00 0.01 0.00 -0.03 -0.02 -0.01 0.30 0.64 -0.52 -0.03 -0.01 0.03 -0.02 -0.03 0.02 -0.18 0.07 0.05 -0.01 0.00 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.01 0.03 -0.03 -0.04 -0.02 0.00 0.00 -0.10 -0.01 -0.06 -0.02 0.01 -0.03 0.08 0.00 -0.04 0.00 0.00 -0.02 0.03 0.02 -0.03 -0.01 -0.09 0.00 -0.05 -0.04 -0.12 -0.08 0.17 0.23 0.09 -0.21 0.10 0.18 -0.06 -0.03 0.05 -0.12 0.01 0.03 0.02 -0.03 -0.02 -0.01 -0.07 -0.48 0.60 -0.03 0.04 0.07 -0.01 -0.14 0.14 0.07 -0.19 0.12 -0.01 -0.04 -0.03 -0.04 -0.01 -0.02 0.08 0.07 -0.11 0.07 -0.04 -0.05 -0.06 0.01 0.03 -0.03 -0.06 0.05 -0.07 -0.07 0.02 -0.04 0.16 0.00 0.00 -0.00 0.01 0.06 0.09 0.03 0.04 -0.04 -0.05 0.24 0.32 0.06 -0.01 0.03 0.00 0.07 0.01 -0.02 0.01 -0.02 0.00 0.03 -0.01 0.01 -0.18 -0.26 -0.14 -0.08 -0.27 0.03 -0.03 -0.04 0.04 0.00 -0.25 -0.35 -0.01 0.02 0.00 -0.06 0.05 0.02 0.32 0.22 0.02 0.45 0.05 -0.02 0.02 -0.00 0.01 0.02 -0.05 0.02 -0.04 -0.01 -0.00 0.01 -0.14 0.00 -0.09 0.03 0.01 -0.05 0.06 -0.05 0.06 0.02 -0.00 0.11 0.06 0.02 0.15 -0.07 -0.04 -0.02 -0.06 -0.05 -0.14 0.21 -0.06 0.19 0.03 0.09 0.28 -0.15 -0.05 0.23 -0.24 -0.08 0.02 0.04 0.02 -0.03 -0.00 -0.01 0.19 -0.43 0.23 -0.05 0.01 0.09 -0.14 0.27 -0.02 -0.05 0.28 -0.09 -0.06 -0.04 0.00 -0.17 0.01 0.03 -0.01 -0.04 0.07 -0.01 -0.22 0.14 -0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 0.04 -0.03 0.09 0.00 -0.02 0.00 0.13 -0.22 0.19 0.08 0.02 0.02 -0.13 -0.02 0.06 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 -0.19 0.08 -0.43 -0.03 -0.04 0.03 -0.29 0.15 0.32 0.00 0.01 0.00 -0.06 -0.01 0.06 0.04 -0.03 -0.01 -0.12 0.60 0.13 0.01 -0.00 -0.01 0.00 0.10 -0.03 0.01 -0.00 0.01 -0.01 0.02 0.02 0.02 -0.02 -0.01 0.02 0.01 0.03 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.05 0.01 -0.00 0.03 -0.09 0.10 -0.36 -0.06 -0.07 0.54 0.13 -0.13 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.06 -0.18 0.11 0.09 -0.10 -0.09 0.11 0.11 -0.00 -0.02 -0.01 0.25 0.07 -0.26 -0.01 0.00 0.00 0.10 0.10 0.01 -0.03 0.01 0.02 -0.01 -0.48 0.11 0.01 0.02 -0.01 0.09 -0.06 -0.14 -0.03 0.17 0.08 -0.09 -0.06 -0.11 0.05 -0.02 0.22 0.05 -0.08 0.26 0.04 -0.01 0.19 0.01 0.12 -0.17 -0.31 -0.15 -0.10 0.30 0.08 -0.01 -0.08 0.00 0.01 -0.10 -0.00 -0.03 -0.05 0.01 0.02 0.01 -0.06 0.18 0.01 0.07 -0.08 0.03 -0.15 -0.09 0.01 -0.03 0.01 0.40 0.03 -0.32 0.07 -0.01 -0.05 -0.15 -0.04 -0.02 0.00 0.00 0.02 -0.01 -0.23 0.16 -0.00 -0.00 0.01 0.02 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.02 -0.01 0.00 -0.00 0.05 -0.09 0.06 -0.06 -0.00 0.01 0.05 0.08 -0.07 -0.04 0.05 0.02 0.02 -0.07 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.03 0.02 -0.05 0.01 -0.17 0.02 -0.35 0.03 -0.04 0.02 -0.08 0.52 0.18 -0.00 0.01 0.00 -0.00 -0.03 0.03 -0.05 0.07 -0.01 0.43 -0.50 -0.18 -0.00 -0.00 -0.00 0.00 0.06 -0.03 0.02 -0.01 -0.00 0.00 0.00 0.02 -0.03 -0.03 0.01 0.01 0.02 -0.01 0.02 0.00 -0.03 0.02 0.01 -0.05 0.01 0.02 -0.02 0.00 -0.03 0.02 -0.22 -0.33 -0.20 -0.36 -0.09 0.13 -0.01 0.02 -0.00 -0.07 -0.06 0.04 0.00 -0.00 -0.00 -0.01 0.02 -0.04 0.03 0.01 -0.01 -0.02 0.03 0.03 -0.05 -0.00 0.02 0.48 0.10 -0.45 -0.01 0.00 0.01 0.02 0.01 0.00 0.05 -0.01 0.01 -0.02 0.39 0.15 0.05 0.01 -0.00 0.04 -0.05 0.12 -0.19 -0.01 0.03 0.01 0.08 -0.13 0.25 0.01 -0.07 0.26 0.07 -0.14 0.31 -0.00 -0.06 0.04 -0.11 -0.01 0.08 0.00 0.03 0.23 0.05 -0.09 -0.13 -0.02 0.01 0.04 0.15 0.17 0.02 0.00 0.01 -0.09 0.04 -0.19 -0.41 0.21 -0.11 -0.10 0.19 0.16 0.07 -0.06 -0.01 -0.27 0.06 0.14 -0.08 0.00 0.04 -0.10 -0.04 0.03 0.00 0.01 -0.00 -0.01 -0.17 0.09 0.05 0.01 -0.00 0.05 0.01 0.04 -0.06 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.02 0.00 -0.13 -0.02 -0.09 -0.08 0.09 0.11 -0.07 -0.06 0.24 0.10 0.26 0.16 -0.02 -0.01 0.02 -0.02 0.01 0.02 -0.16 -0.11 -0.33 -0.01 0.01 -0.01 0.07 0.09 0.04 0.47 -0.07 -0.06 0.00 -0.12 -0.03 -0.02 0.02 -0.01 0.24 -0.41 0.14 -0.01 -0.01 -0.01 0.29 0.14 -0.02 0.01 -0.01 -0.00 0.01 0.00 -0.04 0.03 -0.04 0.10 0.07 0.08 -0.08 0.04 -0.05 0.16 -0.10 0.04 -0.06 -0.02 -0.06 -0.07 -0.13 0.02 -0.23 -0.04 -0.04 -0.09 -0.14 -0.08 0.39 -0.01 -0.11 -0.06 -0.01 0.00 -0.01 0.03 -0.01 -0.02 0.11 0.06 0.17 -0.02 0.02 -0.00 0.14 0.17 0.11 -0.25 -0.01 0.08 0.05 -0.21 -0.11 0.02 -0.00 0.01 -0.24 0.26 -0.01 -0.03 -0.02 -0.01 0.47 0.18 -0.04 -0.01 0.00 -0.01 -0.05 0.04 0.13 -0.06 0.13 0.12 0.17 -0.09 -0.08 0.08 -0.17 0.01 -0.22 -0.07 0.10 0.04 0.31 -0.12 0.17 0.36 -0.03 0.13 0.23 -0.10 0.13 0.01 -0.27 0.07 0.05 0.03 -0.04 -0.02 -0.01 -0.06 -0.01 0.02 -0.09 -0.04 -0.04 -0.01 0.01 0.01 -0.13 -0.22 0.04 0.04 0.07 -0.09 -0.04 0.04 0.05 0.00 -0.00 -0.01 0.18 -0.18 0.00 0.03 -0.02 0.01 -0.41 -0.01 0.07 -0.01 -0.00 0.01 0.04 -0.03 -0.17 -0.09 0.02 -0.03 -0.09 -0.10 -0.04 0.06 0.04 -0.08 -0.02 0.03 0.10 0.15 0.03 0.05 -0.04 0.12 -0.21 0.20 -0.01 0.12 -0.11 -0.17 0.45 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.03 -0.01 0.13 0.11 0.13 -0.05 0.04 -0.03 0.04 -0.25 -0.10 -0.00 -0.01 -0.00 0.07 -0.02 -0.05 -0.05 -0.02 -0.01 0.59 0.20 -0.06 0.00 0.00 0.01 0.05 -0.03 -0.18 -0.04 -0.10 0.04 -0.09 0.02 -0.09 0.08 0.03 0.10 -0.04 0.11 0.03 0.10 -0.12 -0.10 0.19 -0.05 -0.08 0.11 -0.15 -0.02 0.03 0.09 -0.23 0.02 0.26 0.15 -0.02 -0.00 0.02 -0.02 0.02 0.04 -0.07 -0.00 -0.27 0.01 -0.01 0.01 -0.04 -0.06 -0.03 0.33 0.08 -0.13 0.01 0.10 0.02 -0.03 0.01 -0.01 0.31 -0.44 0.09 -0.00 0.00 0.03 -0.37 -0.10 0.06 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 0.04 -0.01 0.04 0.01 0.01 -0.02 -0.19 0.23 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.05 0.03 0.34 0.83 -0.24 -0.02 0.01 -0.00 0.08 0.07 -0.08 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.13 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.05 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 0.01 0.03 0.00 -0.01 0.03 -0.02 0.01 0.02 0.04 0.01 -0.02 0.01 -0.20 0.14 0.06 0.05 0.05 0.08 -0.02 -0.00 0.00 0.00 0.03 -0.17 0.00 0.00 -0.00 -0.02 -0.05 0.02 0.12 -0.06 0.01 -0.00 -0.01 0.00 0.03 -0.00 0.00 -0.19 0.06 0.11 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.02 -0.05 -0.23 0.20 0.85 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.03 -0.03 -0.06 -0.02 0.05 0.15 -0.04 0.07 -0.03 -0.07 -0.22 -0.11 -0.04 -0.02 -0.00 -0.04 0.01 -0.01 -0.20 -0.15 -0.24 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.54 -0.19 -0.00 0.01 0.03 0.00 0.04 -0.00 0.03 -0.38 0.48 -0.05 0.01 -0.00 0.01 -0.08 -0.01 0.02 0.00 0.01 0.01 0.06 -0.03 -0.22 0.03 -0.14 -0.04 -0.30 -0.11 -0.10 0.07 -0.08 0.30 0.25 -0.03 -0.19 -0.04 0.35 0.04 -0.00 0.30 0.11 -0.01 0.34 -0.01 0.08 -0.09 -0.01 0.31 -0.11 -0.05 0.07 0.01 -0.07 -0.01 -0.01 -0.01 -0.14 -0.19 0.27 0.00 0.00 -0.00 0.05 0.07 0.02 -0.12 0.01 0.01 0.02 -0.07 -0.04 -0.01 0.01 -0.01 0.06 -0.10 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 -0.02 0.01 -0.00 -0.02 -0.06 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.03 -0.00 -0.01 -0.04 -0.04 -0.05 0.08 -0.02 -0.01 0.02 -0.01 0.60 -0.29 -0.13 0.17 0.03 -0.11 0.00 0.03 -0.01 -0.31 -0.37 0.37 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.11 -0.03 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 0.06 -0.08 0.02 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.09 -0.06 0.28 -0.01 0.06 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.27 -0.16 -0.24 0.02 -0.03 0.40 -0.49 0.52 0.13 0.00 0.02 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 0.06 0.04 0.05 0.03 -0.01 -0.01 -0.13 -0.21 -0.05 -0.12 0.02 0.02 -0.03 0.19 0.08 -0.00 -0.00 -0.00 0.04 -0.05 0.00 0.02 -0.03 -0.00 -0.09 0.07 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.06 0.66 -0.13 -0.07 -0.09 -0.03 0.03 -0.10 0.15 0.06 -0.06 -0.04 0.01 -0.19 -0.04 0.07 -0.25 0.21 0.06 -0.04 -0.28 0.27 -0.30 -0.08 -0.03 -0.02 -0.01 0.01 0.01 0.02 0.02 0.03 0.01 -0.05 -0.09 0.01 -0.02 0.00 0.00 0.09 0.16 -0.01 0.13 0.03 -0.02 0.00 -0.08 -0.03 0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.03 0.03 0.02 -0.02 -0.04 0.02 0.01 -0.00 0.00 -0.03 0.01 0.07 -0.00 -0.00 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 0.02 -0.03 -0.06 -0.08 -0.01 0.13 -0.28 0.60 0.25 -0.23 -0.09 0.33 -0.23 -0.09 0.06 0.01 -0.04 -0.00 -0.01 -0.01 0.23 0.28 -0.25 -0.01 0.00 0.00 0.05 0.10 0.01 -0.04 -0.01 0.01 0.01 -0.07 -0.03 -0.02 0.00 0.02 0.06 0.00 -0.04 -0.00 0.02 0.01 -0.04 -0.03 0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.08 0.00 -0.02 -0.06 0.01 0.00 0.01 0.00 -0.00 0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.17 -0.10 -0.16 -0.02 0.01 0.45 0.25 -0.22 -0.11 -0.35 0.27 0.11 -0.07 -0.02 0.04 0.01 0.02 -0.03 -0.24 -0.32 0.42 -0.01 0.00 0.00 0.05 0.11 0.00 -0.07 -0.00 0.02 0.02 -0.06 -0.03 0.02 -0.00 -0.02 -0.05 -0.03 0.05 0.01 0.02 0.01 -0.09 -0.03 0.02 0.01 -0.01 0.00 0.02 0.03 -0.07 0.12 0.08 0.29 -0.07 -0.04 -0.04 -0.02 0.02 -0.08 0.03 -0.02 -0.05 0.00 -0.04 0.01 -0.45 0.28 -0.62 -0.11 0.14 0.07 0.22 -0.14 -0.17 -0.01 0.01 0.00 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.07 0.06 -0.04 -0.01 0.00 0.00 0.03 0.04 0.00 -0.08 0.02 0.01 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.03 -0.02 -0.01 0.02 0.00 0.03 -0.21 0.01 0.06 -0.00 0.00 -0.00 0.02 0.00 -0.02 0.38 0.01 -0.05 -0.09 -0.04 -0.03 -0.02 -0.00 -0.00 -0.11 0.03 0.08 0.02 0.03 -0.03 0.08 -0.66 0.37 -0.22 0.36 0.04 -0.02 -0.02 0.06 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.00 0.08 0.09 -0.08 -0.00 0.00 -0.00 -0.02 -0.08 0.02 -0.06 -0.02 0.02 -0.03 0.01 0.03 -0.00 -0.00 0.00 -0.06 0.05 0.01 -0.01 0.02 -0.01 0.10 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.03 0.03 0.20 -0.01 -0.01 -0.02 -0.00 0.01 -0.04 0.03 -0.01 -0.04 -0.02 0.02 -0.06 0.39 -0.28 0.55 0.20 -0.32 0.33 -0.11 0.05 0.11 -0.11 0.09 0.03 -0.05 -0.01 0.01 -0.00 0.02 -0.01 -0.12 -0.14 0.18 0.00 0.00 -0.00 -0.02 -0.05 0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.02 0.19 -0.03 -0.05 0.00 0.00 -0.00 0.01 0.01 -0.00 0.15 0.02 -0.05 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.05 -0.01 0.01 0.16 0.66 -0.05 0.29 -0.58 0.01 -0.10 0.10 -0.01 -0.04 0.04 0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.07 -0.06 0.13 0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.13 -0.03 -0.01 -0.02 0.03 0.03 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.00 -0.02 0.00 0.03 0.05 0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.08 0.12 0.09 0.60 0.21 0.08 -0.00 0.00 -0.00 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.11 -0.11 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.06 0.01 -0.01 0.69 -0.22 -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 -0.01 0.01 -0.01 -0.01 -0.02 -0.11 0.25 0.00 0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.06 0.41 0.05 0.57 0.00 0.00 -0.00 -0.34 0.29 0.41 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.17 -0.16 -0.01 -0.00 -0.00 0.00 0.00 0.02 -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 0.01 0.01 -0.04 -0.05 -0.04 0.07 -0.10 -0.09 -0.06 -0.23 0.67 0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 0.05 0.09 0.00 0.01 0.02 -0.16 -0.04 -0.20 0.09 -0.04 0.01 0.13 -0.13 -0.16 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 -0.42 -0.37 -0.02 0.00 0.00 -0.00 0.00 -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 0.01 0.01 0.00 -0.06 -0.09 -0.01 -0.03 -0.00 -0.08 0.02 0.03 -0.11 0.12 0.23 0.14 -0.07 -0.02 -0.01 -0.05 -0.01 -0.03 0.34 0.38 0.54 -0.00 -0.00 -0.00 0.03 0.01 0.03 0.45 -0.24 0.06 -0.02 0.02 0.02 -0.02 -0.02 -0.00 0.09 0.10 -0.15 -0.00 -0.00 0.01 0.06 0.06 0.00 0.00 0.01 -0.00 -0.00 -0.08 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 -0.01 -0.00 0.03 0.05 0.01 -0.01 0.02 0.04 -0.01 -0.00 0.03 0.36 0.47 0.33 -0.12 -0.04 -0.01 0.02 0.00 0.01 -0.14 -0.16 -0.21 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.17 0.09 -0.02 0.01 -0.01 -0.01 -0.02 -0.05 0.01 0.09 0.44 -0.41 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.14 0.08 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.40 0.49 0.13 -0.39 0.46 0.40 -0.06 -0.00 0.14 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.11 0.10 0.07 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.04 0.03 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 -0.01 -0.03 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.03 0.01 0.14 -0.04 -0.13 0.80 0.53 0.06 0.02 0.02 0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 0.16 -0.09 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.05 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 -0.03 0.02 0.04 0.67 -0.31 -0.62 -0.18 -0.14 -0.02 0.10 0.07 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.02 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 -0.01 -0.00 0.02 0.00 -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 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.15 -0.10 -0.02 0.01 0.00 0.00 -0.00 -0.06 0.09 0.00 -0.00 0.00 -0.05 0.04 0.00 0.73 -0.64 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.05 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.09 0.04 0.09 -0.00 0.00 0.00 0.71 0.60 0.31 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 -0.06 0.04 0.05 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 -0.02 0.00 -0.09 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 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.49 0.84 0.01 -0.04 0.02 0.01 -0.00 0.00 -0.08 0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.05 -0.04 -0.03 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.14 -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 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.06 0.05 0.03 -0.01 -0.04 0.06 -0.04 0.09 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.03 0.64 -0.39 -0.39 0.00 0.00 0.00 -0.16 0.02 -0.11 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 -0.00 0.45 0.03 0.11 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 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.02 -0.01 -0.06 0.11 -0.08 0.17 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.36 0.21 0.21 -0.00 -0.00 -0.00 0.09 -0.01 0.07 0.00 0.01 -0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.01 0.81 0.05 0.20 -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 0.00 -0.02 -0.07 0.07 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.03 -0.05 0.49 0.52 0.69 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 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 0.01 -0.00 -0.01 0.00 0.00 0.00 0.05 0.06 -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 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 0.15 -0.16 0.97 -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 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.04 -0.04 -0.05 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.22 0.66 0.71 0.03 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.07 -0.19 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.03 0.14 -0.10 -0.12 -0.01 -0.02 -0.02 0.73 -0.08 0.61 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 0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.29 0.85 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.03 -0.00 -0.01 -0.02 0.16 -0.02 0.13 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 -0.05 0.02 -0.21 -0.04 -0.04 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 1435.91606 3517.06300 3796.89919 0.99998 -0.00658 0.00208 0.00666 0.99915 -0.04069 -0.00181 0.04071 0.99917 asymmetric 1 0.06032 0.02463 0.02281 1.25686 0.51314 0.47532 430200.7 26.81 38.31 60.42 82.34 98.92 103.77 141.13 148.67 238.79 258.27 303.75 316.07 331.22 340.19 361.40 373.63 389.86 446.79 466.06 494.51 506.27 543.49 563.61 578.94 670.78 702.32 727.11 736.54 747.90 856.03 871.77 1004.46 1059.57 1129.29 1271.99 1335.77 1385.22 1452.75 1478.28 1559.57 1622.56 1910.18 2343.94 2349.25 2391.22 2421.56 2446.40 2549.10 3937.02 4259.26 4577.15 4909.75 5100.76 5299.71 5308.97 5493.43 5568.74 5592.84 5597.80 5600.30 0.163855 0.182433 0.183378 0.116055 -783.384612 -783.366034 -783.365090 -783.432412 114.479 62.479 141.692 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.328 112.701 56.517 68.959 1 0.593 1.986 6.775 2 0.593 1.984 6.066 3 0.595 1.980 5.163 4 0.596 1.975 4.551 5 0.598 1.969 4.189 6 0.598 1.967 4.095 7 0.604 1.951 3.492 8 0.605 1.947 3.391 9 0.624 1.884 2.481 10 0.629 1.867 2.334 11 0.643 1.824 2.034 12 0.647 1.811 1.962 13 0.652 1.795 1.877 14 0.655 1.785 1.829 15 0.663 1.761 1.722 16 0.668 1.746 1.664 17 0.675 1.727 1.590 18 0.699 1.654 1.359 19 0.708 1.628 1.290 20 0.722 1.588 1.195 21 0.728 1.571 1.158 22 0.748 1.518 1.048 23 0.759 1.488 0.994 24 0.768 1.465 0.954 25 0.824 1.325 0.748 26 0.844 1.276 0.688 27 0.861 1.238 0.645 28 0.867 1.224 0.629 29 0.875 1.206 0.610 30 0.953 1.042 0.458 31 0.965 1.019 0.440 0.415254e-53 -53.381686 -122.915874 0.968775e+22 21.986223 50.625149 0.288486e-67 -67.539875 -155.516309 1 0.111161e+02 1.045951 2.408391 2 0.777644e+01 0.890781 2.051099 3 0.492647e+01 0.692536 1.594622 4 0.360957e+01 0.557455 1.283589 5 0.300035e+01 0.477172 1.098729 6 0.285884e+01 0.456190 1.050416 7 0.209305e+01 0.320780 0.738624 8 0.198485e+01 0.297728 0.685544 9 0.121582e+01 0.084870 0.195420 10 0.111909e+01 0.048864 0.112513 11 0.940349e+00 -0.026711 -0.061504 12 0.900549e+00 -0.045492 -0.104750 13 0.855492e+00 -0.067784 -0.156079 14 0.830633e+00 -0.080591 -0.185567 15 0.776562e+00 -0.109824 -0.252879 16 0.748066e+00 -0.126060 -0.290264 17 0.712877e+00 -0.146986 -0.338447 18 0.608730e+00 -0.215576 -0.496381 19 0.578955e+00 -0.237355 -0.546530 20 0.538980e+00 -0.268428 -0.618078 21 0.523694e+00 -0.280922 -0.646847 22 0.479399e+00 -0.319303 -0.735222 23 0.457733e+00 -0.339388 -0.781469 24 0.442179e+00 -0.354402 -0.816041 25 0.362948e+00 -0.440155 -1.013495 26 0.340221e+00 -0.468239 -1.078161 27 0.323664e+00 -0.489906 -1.128049 28 0.317636e+00 -0.498070 -1.146848 29 0.310574e+00 -0.507834 -1.169332 30 0.252267e+00 -0.598139 -1.377266 31 0.244939e+00 -0.610941 -1.406744 0.673030e+08 7.828034 18.024715 1 0.116273e+02 1.065479 2.453355 2 0.829250e+01 0.918685 2.115351 3 0.545177e+01 0.736538 1.695941 4 0.414404e+01 0.617423 1.421670 5 0.354173e+01 0.549215 1.264614 6 0.340223e+01 0.531764 1.224432 7 0.265195e+01 0.423565 0.975294 8 0.254686e+01 0.406005 0.934861 9 0.181462e+01 0.258785 0.595875 10 0.172571e+01 0.236967 0.545636 11 0.156501e+01 0.194518 0.447895 12 0.153004e+01 0.184704 0.425296 13 0.149089e+01 0.173446 0.399374 14 0.146951e+01 0.167173 0.384930 15 0.142361e+01 0.153390 0.353193 16 0.139978e+01 0.146060 0.336315 17 0.137074e+01 0.136956 0.315353 18 0.128775e+01 0.109832 0.252897 19 0.126498e+01 0.102082 0.235054 20 0.123519e+01 0.091732 0.211222 21 0.122406e+01 0.087801 0.202169 22 0.119269e+01 0.076529 0.176214 23 0.117788e+01 0.071101 0.163715 24 0.116747e+01 0.067247 0.154843 25 0.111784e+01 0.048381 0.111402 26 0.110477e+01 0.043273 0.099640 27 0.109562e+01 0.039658 0.091317 28 0.109236e+01 0.038367 0.088342 29 0.108861e+01 0.036871 0.084898 30 0.106003e+01 0.025320 0.058302 31 0.105677e+01 0.023981 0.055219 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.156753e+07 6.195215 14.265009 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8189 0.5652 2.6243 3.2426 -55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291 1.8583 0.2843 -2.1426 -3.3794 6.1811 1.6291 -86.5874 -8.4902 12.4019 32.5470 -18.6749 -9.3225 -9.2229 -3.1008 21.6882 -7.6183 -1726.3996 -506.8110 -357.5142 -40.1826 172.3780 15.9577 2.1032 -30.2081 2.7285 -371.0302 -338.6269 -135.9199 9.7244 59.2753 -36.6163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5484673 2.206E-9 1.633E-5 0.1638548 0.1824335 -783.3660338 -783.3650896 -783.432412 2.4131528,-2.6392111,0.2260583,0.094697,-2.7559266,4.1375861 C01 [X(B1F3H12O6)] -0.1768196 -1.2332194 0.2746382 1.9886319 -0.1557193 -0.028103 -0.053886 1.8566937 0.0401439 0.0197786 0.1430864 1.8557765 -1.1358799 0.3180812 0.0331239 0.2640703 -0.6700638 -0.0422989 -0.0057878 -0.0436991 -0.4550066 -0.7022356 0.0325841 0.3010461 -0.008893 -0.5446193 0.1022129 0.2913651 0.0221319 -0.9653152 -0.5519409 0.1091593 0.0106626 0.1241199 -1.0882637 0.001185 -0.0072399 -0.0048818 -0.4567534 -1.0171091 0.20746 -0.27986 0.2401986 -1.1945906 -0.1179626 -0.3026804 -0.0978802 -0.8313393 0.2631338 -0.1001109 -0.0305611 -0.1852888 1.3193383 0.0383138 -0.0154427 -0.0316729 0.2713424 1.1409909 -0.4995352 0.2351748 -0.4560158 0.4658688 -0.1396875 0.2285191 -0.1355683 0.3620672 0.8954286 -0.000429 0.1066342 0.0277123 0.301691 0.0554283 0.0980302 0.0571441 0.2725077 0.2746254 -0.0273893 -0.0582062 -0.0344989 0.4290043 -0.2201906 -0.0296804 -0.1821393 0.6180533 0.2947446 0.0157689 -0.0962879 0.0205909 0.31529 0.0081007 -0.0455925 -0.0091903 0.2216435 -0.7822303 0.2502785 -0.142319 0.1975598 -0.8697918 -0.1680011 -0.1822111 -0.1520565 -0.8356609 0.2290935 0.0190802 0.0451312 -0.0103164 0.7130833 0.4034417 0.0386905 0.3916271 0.6896405 -0.7940732 0.1158557 -0.1285645 0.14479 -0.6822261 -0.0508614 -0.1428394 -0.0341934 -0.587148 0.3597377 -0.1708663 0.0038787 -0.2087762 0.5683193 0.0609418 0.0168947 0.0657847 0.3178894 0.2165068 -0.0258101 0.021474 0.0089557 0.2751006 -0.0122923 0.0624954 -0.0069981 0.3423074 0.24614 -0.0304605 0.0534693 -0.0797911 0.3121978 0.0123842 0.0456741 -0.0071 0.3051826 -0.4999438 0.0245447 0.0499111 0.040779 -0.8834483 -0.0915181 0.0705852 -0.1157501 -0.8913838 0.3031475 -0.0709777 -0.0231286 -0.0407729 0.4041966 0.0089472 -0.0562864 0.0082757 0.2752618 -0.8663338 0.0202406 -0.0580585 0.0911151 -1.0125565 -0.1187712 -0.0767361 -0.0920781 -0.4490087 0.2964078 0.035836 -0.0039701 0.0062495 0.3198696 0.0539803 0.0321826 0.0667225 0.2382185 -0.6231253 0.0279721 0.1933226 0.0225735 -0.7035092 0.0896577 0.1511974 0.0674019 -0.6814978 0.4642834 -0.0955629 -0.2047695 -0.1104755 0.368416 0.0868462 -0.1909162 0.0910337 0.3832228 68.4816046|-5.8616329|68.6056281|0.1326404|2.1979061|61.7931488 -0.000016503 -0.000022697 -0.000020627 0.000003871 -0.000007475 -0.000002371 0.000012966 -0.000002906 -0.000021101 -0.000004030 -0.000000180 -0.000004218 -0.000015765 0.000026285 0.000065323 0.000006419 -0.000002211 -0.000017106 0.000026425 -0.000015707 -0.000012774 0.000041514 0.000011171 -0.000027990 -0.000013440 0.000005931 -0.000023161 -0.000010115 0.000007328 -0.000013755 -0.000010753 -0.000004251 0.000010293 0.000005427 0.000000320 0.000003054 -0.000025505 -0.000003711 0.000004870 -0.000008146 0.000002337 -0.000001489 0.000003290 0.000005945 -0.000003352 0.000001180 0.000004596 0.000001846 0.000013425 0.000004728 0.000022494 -0.000008808 -0.000003372 -0.000008728 -0.000019269 0.000001834 0.000029777 0.000001398 0.000005529 -0.000004398 0.000031175 -0.000020820 0.000011950 -0.000014756 0.000007329 0.000011464 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; 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 CONF77 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 46 672.0135075165 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) -0.0209295147 0.000000 1.397744 0.000000 1.413595 2.298327 0.000000 1.382915 2.315962 2.307888 0.000000 1.520533 2.350137 2.377677 2.343348 0.000000 2.137676 2.651999 2.611140 3.242904 1.010589 0.000000 2.166772 3.263235 2.804295 2.543529 1.022378 1.683176 0.000000 3.474079 3.190225 3.652462 4.802637 2.939215 2.056209 3.739049 0.000000 3.678416 5.006863 3.416103 3.055313 4.055751 4.743671 3.508320 6.544304 0.000000 4.321852 5.372937 3.300339 4.185253 5.137329 5.524027 4.959410 6.766716 2.487734 0.000000 3.434165 4.671380 3.840917 3.342746 2.545856 3.106371 1.525904 5.131704 3.060942 5.009992 0.000000 3.452565 4.784827 3.742838 3.051471 2.990746 3.689418 2.073191 5.723138 2.162144 4.348892 0.998517 0.000000 3.693285 2.762450 4.007742 4.943942 3.742735 3.198040 4.727169 1.733382 7.215815 7.234010 6.237808 6.679968 0.000000 2.925714 1.837719 3.378206 4.098231 3.255163 2.953299 4.272220 2.154397 6.538252 6.616329 5.792617 6.127820 0.972564 0.000000 4.169265 5.412102 4.355554 4.214496 3.194603 3.522327 2.203165 5.427155 3.446609 5.245179 0.961198 1.583251 6.715900 6.372882 0.000000 4.365990 3.290101 4.856369 5.512124 4.357741 3.870418 5.347189 2.416576 7.979611 8.109092 6.860637 7.339755 0.961633 1.551073 7.373825 0.000000 3.753704 5.068119 3.848986 2.922197 3.948009 4.751462 3.292926 6.685669 0.979531 3.449193 2.643125 1.659130 7.365808 6.668557 3.155344 8.055599 0.000000 3.258989 4.456855 3.584676 2.182215 3.679776 4.583007 3.212546 6.462073 1.531185 3.657894 2.934410 2.081715 6.940414 6.167750 3.654329 7.572786 0.966217 0.000000 3.426749 3.536426 3.523322 4.696843 2.585618 1.580495 3.175511 0.986434 6.055618 6.427490 4.428537 5.086888 2.689655 2.945242 4.605898 3.373121 6.185407 6.086671 0.000000 3.806079 4.028116 3.531012 5.100339 3.149776 2.187226 3.623945 1.558777 6.083002 6.153503 4.738472 5.327357 3.132716 3.431787 4.787305 3.918244 6.348135 6.344775 0.962600 0.000000 3.704482 4.893262 2.775210 3.610931 4.330295 4.733045 4.063499 6.131407 1.810086 0.961439 4.064682 3.445462 6.749367 6.153380 4.291041 7.620040 2.761286 3.052855 5.710720 5.489890 0.000000 2.885779 4.000726 1.825338 3.039776 3.636246 3.985504 3.565654 5.262713 2.243271 1.548277 3.922239 3.463091 5.796702 5.197776 4.255156 6.668991 3.045337 3.110072 4.926086 4.736754 0.972118 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:-.283,-.5806,-.5371;-1.4758,-1.1457,-.9969;-.0162,-1.0344,.7748;.786,-.8269,-1.3792;-.4887,.9251,-.4864;-1.1952,1.2168,.1748;.3639,1.4829,-.4012;-3.1183,.8929,.8262;3.2904,-.3218,.2965;2.8593,-2.0322,2.0508;1.7009,2.2156,-.3397;2.4362,1.5419,-.3905;-3.9212,-.4531,.0856;-3.1879,-.8913,-.3793;1.9246,2.8421,.354;-4.6446,-.3847,-.5443;3.3904,.1919,-.5315;2.9009,-.3256,-1.1843;-2.4184,1.5186,1.129;-2.2868,1.3416,2.066;2.585,-1.1672,1.7332;1.6425,-1.244,1.5074; 1.2568570 0.5131387 0.4753198 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= 2.38D-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 -783.548467271507 -783.548467272 1 7.811788394615e+02 -3.203433765456e+03 9.667138807212e+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. PT107S Fri Sep 30 02:42:43 2022 -24.65758 -24.65749 -24.65292 -19.18065 -19.15697 -19.15314 -19.14724 -19.14221 -19.12799 -6.87898 -1.21508 -1.17254 -1.17003 -1.08113 -1.05074 -1.03932 -1.03564 -1.03159 -1.01300 -0.60994 -0.60449 -0.57514 -0.56369 -0.56199 -0.56009 -0.54223 -0.53070 -0.51802 -0.50949 -0.45546 -0.44111 -0.43490 -0.42847 -0.42193 -0.41669 -0.40933 -0.40650 -0.39510 -0.38493 -0.38145 -0.37738 -0.35463 -0.34697 -0.34634 -0.33516 -0.32368 -0.01799 0.00106 0.01880 0.02541 0.04844 0.06174 0.07110 0.09642 0.10048 0.11000 0.11662 0.12631 0.13185 0.14154 0.14337 0.14488 0.16213 0.16555 0.17268 0.17403 0.18225 0.18446 0.18876 0.19746 0.19875 0.20891 0.22555 0.22965 0.23818 0.24154 0.24501 0.25413 0.25818 0.27067 0.27685 0.27972 0.28780 0.29111 0.29477 0.31362 0.31629 0.32067 0.33869 0.34271 0.35146 0.35398 0.36488 0.38290 0.39211 0.39798 0.41769 0.43720 0.46193 0.47427 0.48443 0.48754 0.49582 0.51183 0.51894 0.54095 0.54603 0.54706 0.56545 0.56792 0.57735 0.58389 0.60799 0.62058 0.65582 0.66005 0.67122 0.75900 0.91065 0.92510 0.93639 0.94805 0.96794 0.97551 0.98029 0.98634 0.99170 0.99862 1.01188 1.01706 1.02715 1.03838 1.06439 1.06989 1.08413 1.09867 1.10088 1.15100 1.21255 1.22878 1.24657 1.24770 1.27519 1.28404 1.30476 1.31765 1.32603 1.33402 1.35294 1.35364 1.36246 1.36928 1.38654 1.39573 1.39984 1.40461 1.40880 1.43047 1.43754 1.45000 1.46083 1.46458 1.49749 1.51140 1.53322 1.55769 1.56747 1.57004 1.59405 1.61578 1.64688 1.67321 1.69226 1.71549 1.72603 1.74135 1.77301 1.81596 1.88091 1.95590 1.96232 1.99380 2.00674 2.01300 2.02317 2.04497 2.06085 2.10920 2.21188 2.24056 2.24575 2.26941 2.27137 2.29805 2.32482 2.37138 2.38386 2.41592 2.47004 2.47438 2.49975 2.56730 2.64359 2.66256 2.66870 2.67924 2.69865 2.76964 2.79154 2.83997 3.06976 3.08007 3.09417 3.10751 3.12701 3.13292 3.15419 3.16540 3.17808 3.19718 3.21671 3.26857 3.27680 3.28608 3.29448 3.30390 3.33308 3.43519 3.63628 3.65772 3.68788 3.70066 3.72750 3.74055 3.77681 3.78928 3.79682 3.81151 3.83026 3.83289 3.86278 3.87334 3.87856 3.88783 3.89814 3.90793 3.91747 3.95503 3.97250 4.07630 4.24272 4.25550 4.37882 4.64302 4.66153 4.93731 4.95707 4.97231 4.97625 5.00886 5.05681 5.32257 5.35094 5.35429 5.36930 5.40697 5.50271 5.60810 5.62384 5.63680 5.64759 5.65555 5.76923 6.29036 6.32334 6.36052 6.38717 6.42616 6.44650 6.51655 6.62957 6.68849 14.53447 49.84581 49.86279 49.87284 49.88839 49.92599 49.93928 66.82176 66.83286 66.84451 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 0.891583 -0.377686 -0.375898 -0.351411 -0.875604 0.539152 0.565870 0.395521 0.374093 0.282213 -0.695516 0.404183 -0.605168 0.306861 0.275645 0.282626 -0.599267 0.267198 -0.654778 0.269965 -0.619039 0.299457 -0.00000 -1.8189 0.5652 2.6243 3.2426 -55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291 1.8583 0.2843 -2.1427 -3.3794 6.1811 1.6291 -86.5873 -8.4902 12.4019 32.5470 -18.6749 -9.3225 -9.2229 -3.1008 21.6882 -7.6183 -1726.3997 -506.8110 -357.5142 -40.1826 172.3780 15.9577 2.1032 -30.2081 2.7285 -371.0302 -338.6269 -135.9200 9.7244 59.2752 -36.6163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5484673 RMSD=2.535e-09 Dipole=-0.1768203,-1.23322,0.2746383 Quadrupole=2.4131527,-2.6392113,0.2260586,0.0946972,-2.7559253,4.1375879 PG=C01 [X(B1F3H12O6)] 0 0.7756115408 0.3518092575 0.0645981645 0 2.1144750887 -0.0492483541 0.0476740189 0 0.139479688 -0.1618964042 1.2177213246 0 0.6263285364 1.724020905 -0.0202772156 0 0.1078905964 -0.258033247 -1.1578017002 0 0.0846298941 -1.2682945906 -1.1467928599 0 -0.800424143 0.1395377049 -1.407119465 0 1.2053133447 -2.968634443 -0.8623513401 0 -2.2060276511 2.3088256014 0.9649642572 0 -1.9541734438 1.3725095757 3.2559690031 0 -2.1133978146 0.8494713838 -1.7241013395 0 -2.2333527969 1.6012029643 -1.0779233206 0 2.8335757889 -2.6884179542 -0.3380851907 0 2.8112105604 -1.7419147759 -0.1155724456 0 -2.9541253676 0.3895009978 -1.7983053006 0 3.6176143367 -2.8257699163 -0.8776735831 0 -2.1031640756 2.7604511646 0.1018679375 0 -1.161330736 2.9727365734 0.0636556562 0 0.2500644531 -2.8382819304 -1.0710625942 0 -0.2407053678 -3.2894316951 -0.3766514882 0 -2.0497748935 1.1307927924 2.3303345894 0 -1.2559029114 0.6208277076 2.0964197667 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; 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 CONF77 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 46 672.0135075165 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) -0.0209295147 0.000000 1.397744 0.000000 1.413595 2.298327 0.000000 1.382915 2.315962 2.307888 0.000000 1.520533 2.350137 2.377677 2.343348 0.000000 2.137676 2.651999 2.611140 3.242904 1.010589 0.000000 2.166772 3.263235 2.804295 2.543529 1.022378 1.683176 0.000000 3.474079 3.190225 3.652462 4.802637 2.939215 2.056209 3.739049 0.000000 3.678416 5.006863 3.416103 3.055313 4.055751 4.743671 3.508320 6.544304 0.000000 4.321852 5.372937 3.300339 4.185253 5.137329 5.524027 4.959410 6.766716 2.487734 0.000000 3.434165 4.671380 3.840917 3.342746 2.545856 3.106371 1.525904 5.131704 3.060942 5.009992 0.000000 3.452565 4.784827 3.742838 3.051471 2.990746 3.689418 2.073191 5.723138 2.162144 4.348892 0.998517 0.000000 3.693285 2.762450 4.007742 4.943942 3.742735 3.198040 4.727169 1.733382 7.215815 7.234010 6.237808 6.679968 0.000000 2.925714 1.837719 3.378206 4.098231 3.255163 2.953299 4.272220 2.154397 6.538252 6.616329 5.792617 6.127820 0.972564 0.000000 4.169265 5.412102 4.355554 4.214496 3.194603 3.522327 2.203165 5.427155 3.446609 5.245179 0.961198 1.583251 6.715900 6.372882 0.000000 4.365990 3.290101 4.856369 5.512124 4.357741 3.870418 5.347189 2.416576 7.979611 8.109092 6.860637 7.339755 0.961633 1.551073 7.373825 0.000000 3.753704 5.068119 3.848986 2.922197 3.948009 4.751462 3.292926 6.685669 0.979531 3.449193 2.643125 1.659130 7.365808 6.668557 3.155344 8.055599 0.000000 3.258989 4.456855 3.584676 2.182215 3.679776 4.583007 3.212546 6.462073 1.531185 3.657894 2.934410 2.081715 6.940414 6.167750 3.654329 7.572786 0.966217 0.000000 3.426749 3.536426 3.523322 4.696843 2.585618 1.580495 3.175511 0.986434 6.055618 6.427490 4.428537 5.086888 2.689655 2.945242 4.605898 3.373121 6.185407 6.086671 0.000000 3.806079 4.028116 3.531012 5.100339 3.149776 2.187226 3.623945 1.558777 6.083002 6.153503 4.738472 5.327357 3.132716 3.431787 4.787305 3.918244 6.348135 6.344775 0.962600 0.000000 3.704482 4.893262 2.775210 3.610931 4.330295 4.733045 4.063499 6.131407 1.810086 0.961439 4.064682 3.445462 6.749367 6.153380 4.291041 7.620040 2.761286 3.052855 5.710720 5.489890 0.000000 2.885779 4.000726 1.825338 3.039776 3.636246 3.985504 3.565654 5.262713 2.243271 1.548277 3.922239 3.463091 5.796702 5.197776 4.255156 6.668991 3.045337 3.110072 4.926086 4.736754 0.972118 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:-.283,-.5806,-.5371;-1.4758,-1.1457,-.9969;-.0162,-1.0344,.7748;.786,-.8269,-1.3792;-.4887,.9251,-.4864;-1.1952,1.2168,.1748;.3639,1.4829,-.4012;-3.1183,.8929,.8262;3.2904,-.3218,.2965;2.8593,-2.0322,2.0508;1.7009,2.2156,-.3397;2.4362,1.5419,-.3905;-3.9212,-.4531,.0856;-3.1879,-.8913,-.3793;1.9246,2.8421,.354;-4.6446,-.3847,-.5443;3.3904,.1919,-.5315;2.9009,-.3256,-1.1843;-2.4184,1.5186,1.129;-2.2868,1.3416,2.066;2.585,-1.1672,1.7332;1.6425,-1.244,1.5074; 1.2568570 0.5131387 0.4753198 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= 2.38D-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 -783.548467271507 -783.548467272 1 7.811788394615e+02 -3.203433765456e+03 9.667138807212e+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 7.5926 163.30 0.0367 0.000 46 47 0.64615 46 48 -0.25904 -783.269442592 2 Singlet-A 7.7680 159.61 0.0332 0.000 45 47 0.60383 45 48 -0.30993 45 49 -0.15893 3 Singlet-A 7.9946 155.09 0.0577 0.000 43 47 0.57200 43 48 0.29888 44 47 0.22361 4 Singlet-A 8.0596 153.83 0.0790 0.000 43 47 -0.22025 44 47 0.57728 44 48 -0.19226 44 49 0.13945 46 48 0.11507 46 49 0.12087 5 Singlet-A 8.1386 152.34 0.0328 0.000 42 47 0.63651 42 48 0.17490 43 48 0.11391 6 Singlet-A 8.1989 151.22 0.0104 0.000 44 47 -0.10014 46 47 0.27836 46 48 0.61300 46 50 0.10029 7 Singlet-A 8.4025 147.56 0.0104 0.000 45 47 0.36355 45 48 0.51378 45 49 0.27113 8 Singlet-A 8.5659 144.74 0.0124 0.000 44 47 -0.17621 44 48 -0.11842 46 49 0.60495 46 50 -0.20660 9 Singlet-A 8.6817 142.81 0.0036 0.000 42 47 -0.15396 43 47 -0.31855 43 48 0.50343 43 49 -0.15743 43 50 -0.16422 44 47 -0.10809 44 48 0.14661 10 Singlet-A 8.7508 141.68 0.0084 0.000 41 47 0.23916 43 48 -0.12293 44 47 0.17999 44 48 0.52068 44 49 -0.12412 44 50 0.14097 46 49 0.19685 11 Singlet-A 8.8269 140.46 0.0047 0.000 45 48 -0.33613 45 49 0.51599 45 50 -0.24492 46 50 0.14815 12 Singlet-A 8.8509 140.08 0.0103 0.000 45 49 -0.13270 46 48 -0.15813 46 49 0.19325 46 50 0.60120 46 51 -0.17508 13 Singlet-A 8.9184 139.02 0.0109 0.000 41 47 0.52010 42 47 0.11839 42 48 -0.33000 43 48 0.18457 44 48 -0.20716 14 Singlet-A 9.0080 137.64 0.0042 0.000 41 47 0.35589 42 47 -0.11263 42 48 0.55096 42 49 -0.10901 44 48 -0.14231 15 Singlet-A 9.1022 136.21 0.0054 0.000 39 47 0.13707 40 47 0.67593 16 Singlet-A 9.1107 136.09 0.0052 0.000 41 47 0.11365 43 49 -0.15457 44 47 -0.11265 44 48 0.22729 44 49 0.54897 44 50 -0.19141 44 51 -0.10114 17 Singlet-A 9.1837 135.00 0.0152 0.000 39 47 0.50794 39 48 -0.15592 45 49 0.23035 45 50 0.31543 18 Singlet-A 9.2372 134.22 0.0033 0.000 38 47 -0.10493 42 48 0.14014 42 50 -0.10214 43 48 0.20545 43 49 0.38491 43 50 0.35594 43 51 0.10212 44 50 0.13107 45 49 0.10596 45 50 0.23121 19 Singlet-A 9.2501 134.04 0.0038 0.000 39 47 -0.37842 43 49 -0.11776 43 50 -0.11117 45 49 0.15782 45 50 0.48684 20 Singlet-A 9.3597 132.47 0.0014 0.000 42 49 0.10841 42 50 0.11513 44 49 0.17572 44 50 0.15059 46 49 0.11427 46 50 0.15999 46 51 0.56381 PT5111S Fri Sep 30 02:57:09 2022 -24.65758 -24.65749 -24.65292 -19.18065 -19.15697 -19.15314 -19.14724 -19.14221 -19.12799 -6.87898 -1.21508 -1.17254 -1.17003 -1.08113 -1.05074 -1.03932 -1.03564 -1.03159 -1.01300 -0.60994 -0.60449 -0.57514 -0.56369 -0.56199 -0.56009 -0.54223 -0.53070 -0.51802 -0.50949 -0.45546 -0.44111 -0.43490 -0.42847 -0.42193 -0.41669 -0.40933 -0.40650 -0.39510 -0.38493 -0.38145 -0.37738 -0.35463 -0.34697 -0.34634 -0.33516 -0.32368 -0.01799 0.00106 0.01880 0.02541 0.04844 0.06174 0.07110 0.09642 0.10048 0.11000 0.11662 0.12631 0.13185 0.14154 0.14337 0.14488 0.16213 0.16555 0.17268 0.17403 0.18225 0.18446 0.18876 0.19746 0.19875 0.20891 0.22555 0.22965 0.23818 0.24154 0.24501 0.25413 0.25818 0.27067 0.27685 0.27972 0.28780 0.29111 0.29477 0.31362 0.31629 0.32067 0.33869 0.34271 0.35146 0.35398 0.36488 0.38290 0.39211 0.39798 0.41769 0.43720 0.46193 0.47427 0.48443 0.48754 0.49582 0.51183 0.51894 0.54095 0.54603 0.54706 0.56545 0.56792 0.57735 0.58389 0.60799 0.62058 0.65582 0.66005 0.67122 0.75900 0.91065 0.92510 0.93639 0.94805 0.96794 0.97551 0.98029 0.98634 0.99170 0.99862 1.01188 1.01706 1.02715 1.03838 1.06439 1.06989 1.08413 1.09867 1.10088 1.15100 1.21255 1.22878 1.24657 1.24770 1.27519 1.28404 1.30476 1.31765 1.32603 1.33402 1.35294 1.35364 1.36246 1.36928 1.38654 1.39573 1.39984 1.40461 1.40880 1.43047 1.43754 1.45000 1.46083 1.46458 1.49749 1.51140 1.53322 1.55769 1.56747 1.57004 1.59405 1.61578 1.64688 1.67321 1.69226 1.71549 1.72603 1.74135 1.77301 1.81596 1.88091 1.95590 1.96232 1.99380 2.00674 2.01300 2.02317 2.04497 2.06085 2.10920 2.21188 2.24056 2.24575 2.26941 2.27137 2.29805 2.32482 2.37138 2.38386 2.41592 2.47004 2.47438 2.49975 2.56730 2.64359 2.66256 2.66870 2.67924 2.69865 2.76964 2.79154 2.83997 3.06976 3.08007 3.09417 3.10751 3.12701 3.13292 3.15419 3.16540 3.17808 3.19718 3.21671 3.26857 3.27680 3.28608 3.29448 3.30390 3.33308 3.43519 3.63628 3.65772 3.68788 3.70066 3.72750 3.74055 3.77681 3.78928 3.79682 3.81151 3.83026 3.83289 3.86278 3.87334 3.87856 3.88783 3.89814 3.90793 3.91747 3.95503 3.97250 4.07630 4.24272 4.25550 4.37882 4.64302 4.66153 4.93731 4.95707 4.97231 4.97625 5.00886 5.05681 5.32257 5.35094 5.35429 5.36930 5.40697 5.50271 5.60810 5.62384 5.63680 5.64759 5.65555 5.76923 6.29036 6.32334 6.36052 6.38717 6.42616 6.44650 6.51655 6.62957 6.68849 14.53447 49.84581 49.86279 49.87284 49.88839 49.92599 49.93928 66.82176 66.83286 66.84451 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 0.891583 -0.377686 -0.375898 -0.351411 -0.875604 0.539152 0.565870 0.395521 0.374093 0.282213 -0.695516 0.404183 -0.605168 0.306861 0.275645 0.282626 -0.599267 0.267198 -0.654778 0.269965 -0.619039 0.299457 -0.00000 -1.8189 0.5652 2.6243 3.2426 -55.2616 -56.8356 -59.2626 -3.3794 6.1811 1.6291 1.8583 0.2843 -2.1427 -3.3794 6.1811 1.6291 -86.5873 -8.4902 12.4019 32.5470 -18.6749 -9.3225 -9.2229 -3.1008 21.6882 -7.6183 -1726.3997 -506.8110 -357.5142 -40.1826 172.3780 15.9577 2.1032 -30.2081 2.7285 -371.0302 -338.6269 -135.9200 9.7244 59.2752 -36.6163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5484673 RMSD=2.535e-09 PG=C01 [X(B1F3H12O6)] 0 0.7756115408 0.3518092575 0.0645981645 0 2.1144750887 -0.0492483541 0.0476740189 0 0.139479688 -0.1618964042 1.2177213246 0 0.6263285364 1.724020905 -0.0202772156 0 0.1078905964 -0.258033247 -1.1578017002 0 0.0846298941 -1.2682945906 -1.1467928599 0 -0.800424143 0.1395377049 -1.407119465 0 1.2053133447 -2.968634443 -0.8623513401 0 -2.2060276511 2.3088256014 0.9649642572 0 -1.9541734438 1.3725095757 3.2559690031 0 -2.1133978146 0.8494713838 -1.7241013395 0 -2.2333527969 1.6012029643 -1.0779233206 0 2.8335757889 -2.6884179542 -0.3380851907 0 2.8112105604 -1.7419147759 -0.1155724456 0 -2.9541253676 0.3895009978 -1.7983053006 0 3.6176143367 -2.8257699163 -0.8776735831 0 -2.1031640756 2.7604511646 0.1018679375 0 -1.161330736 2.9727365734 0.0636556562 0 0.2500644531 -2.8382819304 -1.0710625942 0 -0.2407053678 -3.2894316951 -0.3766514882 0 -2.0497748935 1.1307927924 2.3303345894 0 -1.2559029114 0.6208277076 2.0964197667 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:.7756,.3518,.0646;2.1145,-.0492,.0477;.1395,-.1619,1.2177;.6263,1.724,-.0203;.1079,-.258,-1.1578;.0846,-1.2683,-1.1468;-.8004,.1395,-1.4071;1.2053,-2.9686,-.8624;-2.206,2.3088,.965;-1.9542,1.3725,3.256;-2.1134,.8495,-1.7241;-2.2334,1.6012,-1.0779;2.8336,-2.6884,-.3381;2.8112,-1.7419,-.1156;-2.9541,.3895,-1.7983;3.6176,-2.8258,-.8777;-2.1032,2.7605,.1019;-1.1613,2.9727,.0637;.2501,-2.8383,-1.0711;-.2407,-3.2894,-.3767;-2.0498,1.1308,2.3303;-1.2559,.6208,2.0964; 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 CONF77 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 46 672.0135075165 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) -0.0209295147 0.000000 1.397744 0.000000 1.413595 2.298327 0.000000 1.382915 2.315962 2.307888 0.000000 1.520533 2.350137 2.377677 2.343348 0.000000 2.137676 2.651999 2.611140 3.242904 1.010589 0.000000 2.166772 3.263235 2.804295 2.543529 1.022378 1.683176 0.000000 3.474079 3.190225 3.652462 4.802637 2.939215 2.056209 3.739049 0.000000 3.678416 5.006863 3.416103 3.055313 4.055751 4.743671 3.508320 6.544304 0.000000 4.321852 5.372937 3.300339 4.185253 5.137329 5.524027 4.959410 6.766716 2.487734 0.000000 3.434165 4.671380 3.840917 3.342746 2.545856 3.106371 1.525904 5.131704 3.060942 5.009992 0.000000 3.452565 4.784827 3.742838 3.051471 2.990746 3.689418 2.073191 5.723138 2.162144 4.348892 0.998517 0.000000 3.693285 2.762450 4.007742 4.943942 3.742735 3.198040 4.727169 1.733382 7.215815 7.234010 6.237808 6.679968 0.000000 2.925714 1.837719 3.378206 4.098231 3.255163 2.953299 4.272220 2.154397 6.538252 6.616329 5.792617 6.127820 0.972564 0.000000 4.169265 5.412102 4.355554 4.214496 3.194603 3.522327 2.203165 5.427155 3.446609 5.245179 0.961198 1.583251 6.715900 6.372882 0.000000 4.365990 3.290101 4.856369 5.512124 4.357741 3.870418 5.347189 2.416576 7.979611 8.109092 6.860637 7.339755 0.961633 1.551073 7.373825 0.000000 3.753704 5.068119 3.848986 2.922197 3.948009 4.751462 3.292926 6.685669 0.979531 3.449193 2.643125 1.659130 7.365808 6.668557 3.155344 8.055599 0.000000 3.258989 4.456855 3.584676 2.182215 3.679776 4.583007 3.212546 6.462073 1.531185 3.657894 2.934410 2.081715 6.940414 6.167750 3.654329 7.572786 0.966217 0.000000 3.426749 3.536426 3.523322 4.696843 2.585618 1.580495 3.175511 0.986434 6.055618 6.427490 4.428537 5.086888 2.689655 2.945242 4.605898 3.373121 6.185407 6.086671 0.000000 3.806079 4.028116 3.531012 5.100339 3.149776 2.187226 3.623945 1.558777 6.083002 6.153503 4.738472 5.327357 3.132716 3.431787 4.787305 3.918244 6.348135 6.344775 0.962600 0.000000 3.704482 4.893262 2.775210 3.610931 4.330295 4.733045 4.063499 6.131407 1.810086 0.961439 4.064682 3.445462 6.749367 6.153380 4.291041 7.620040 2.761286 3.052855 5.710720 5.489890 0.000000 2.885779 4.000726 1.825338 3.039776 3.636246 3.985504 3.565654 5.262713 2.243271 1.548277 3.922239 3.463091 5.796702 5.197776 4.255156 6.668991 3.045337 3.110072 4.926086 4.736754 0.972118 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:-.283,-.5806,-.5371;-1.4758,-1.1457,-.9969;-.0162,-1.0344,.7748;.786,-.8269,-1.3792;-.4887,.9251,-.4864;-1.1952,1.2168,.1748;.3639,1.4829,-.4012;-3.1183,.8929,.8262;3.2904,-.3218,.2965;2.8593,-2.0322,2.0508;1.7009,2.2156,-.3397;2.4362,1.5419,-.3905;-3.9212,-.4531,.0856;-3.1879,-.8913,-.3793;1.9246,2.8421,.354;-4.6446,-.3847,-.5443;3.3904,.1919,-.5315;2.9009,-.3256,-1.1843;-2.4184,1.5186,1.129;-2.2868,1.3416,2.066;2.585,-1.1672,1.7332;1.6425,-1.244,1.5074; 1.2568570 0.5131387 0.4753198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.31D-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 -783.553320876739 -783.590982657331 -0.037661780592 -783.591185659668 -0.000203002337 -783.591448041771 -0.000262382103 -783.591465014815 -0.000016973044 -783.591466102050 -0.000001087235 -783.591466168894 -0.000000066844 -783.591466180183 -0.000000011288 -783.591466180249 -0.000000000067 -783.591466180312 -0.000000000063 -783.591466180 10 7.810529434702e+02 -3.203636113247e+03 9.669991255944e+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. PT2406.500S Fri Sep 30 03:05:20 2022 -24.65484 -24.65370 -24.64952 -19.17725 -19.15594 -19.15178 -19.14610 -19.14021 -19.12711 -6.86696 -1.20975 -1.16805 -1.16520 -1.07740 -1.04822 -1.03679 -1.03294 -1.02845 -1.01050 -0.60614 -0.59970 -0.57236 -0.56089 -0.55905 -0.55681 -0.53881 -0.52749 -0.51365 -0.50533 -0.45410 -0.43948 -0.43253 -0.42643 -0.42018 -0.41524 -0.40802 -0.40488 -0.39345 -0.38419 -0.37946 -0.37571 -0.35398 -0.34640 -0.34565 -0.33384 -0.32344 -0.01769 0.00127 0.01822 0.02495 0.04793 0.06117 0.07005 0.09540 0.09884 0.10854 0.11473 0.12362 0.12956 0.13993 0.14260 0.14363 0.16141 0.16340 0.16947 0.17207 0.17651 0.18183 0.18695 0.19295 0.19518 0.20428 0.22079 0.22585 0.22976 0.23355 0.23849 0.24856 0.25329 0.26469 0.26888 0.27217 0.28016 0.28246 0.28723 0.29928 0.30622 0.31430 0.32594 0.32968 0.33409 0.34003 0.36106 0.37392 0.37960 0.38566 0.38788 0.41710 0.42976 0.43388 0.45129 0.45749 0.45969 0.47429 0.47797 0.48680 0.49919 0.51066 0.51782 0.52662 0.52882 0.53983 0.55654 0.55938 0.56416 0.59435 0.59882 0.61469 0.62984 0.63150 0.64250 0.65019 0.67195 0.67962 0.69091 0.69248 0.72328 0.72537 0.73926 0.74157 0.76775 0.77493 0.79058 0.79594 0.80436 0.81863 0.82943 0.84045 0.85262 0.85672 0.86789 0.87233 0.88334 0.91444 0.91769 0.93379 0.93676 0.93973 0.95806 0.96362 0.97203 0.98981 0.99237 1.01590 1.02326 1.02380 1.03441 1.04110 1.04940 1.05455 1.06551 1.08364 1.09044 1.09686 1.10806 1.11076 1.12033 1.13722 1.15073 1.16339 1.16651 1.17357 1.18905 1.19710 1.20326 1.21675 1.22193 1.22812 1.24464 1.24903 1.26086 1.27884 1.29120 1.29598 1.30303 1.31134 1.32578 1.33288 1.34626 1.36459 1.37389 1.38277 1.40248 1.40819 1.41263 1.42263 1.43235 1.43943 1.44948 1.47737 1.48908 1.50359 1.50902 1.51675 1.53469 1.54289 1.54619 1.55608 1.57926 1.59839 1.60300 1.61551 1.62277 1.63557 1.64468 1.66178 1.69657 1.69879 1.71960 1.72937 1.74110 1.76753 1.78112 1.79287 1.80816 1.82927 1.83712 1.87323 1.90669 1.92483 1.98753 1.99765 2.01319 2.09087 2.10659 2.13833 2.15391 2.19423 2.20342 2.25088 2.27285 2.31975 2.33965 2.35639 2.38937 2.51034 2.58020 2.61758 2.63475 2.66931 2.69175 2.71328 2.73297 2.74443 2.75950 2.77169 2.77998 2.81218 2.82263 2.84319 2.87418 2.92872 2.97417 3.02963 3.07920 3.12323 3.13111 3.14022 3.15738 3.17727 3.22719 3.24749 3.25104 3.28664 3.30494 3.31805 3.33722 3.34118 3.35937 3.37220 3.38448 3.39849 3.41264 3.41881 3.43146 3.44425 3.45664 3.46492 3.47268 3.47759 3.49384 3.50152 3.57137 3.60598 3.62928 3.66447 3.71966 3.73672 3.73801 3.79385 3.82566 3.85178 3.97309 3.98193 3.99373 4.01057 4.05522 4.08554 4.10137 4.11831 4.14272 4.15504 4.18837 4.19900 4.24363 4.26846 4.28720 4.31056 4.32183 4.34788 4.44434 4.60469 4.61519 4.62035 4.62953 4.63485 4.65395 4.66798 4.69126 4.69483 4.71378 4.72011 4.72814 4.76163 4.76955 4.78185 4.80450 4.82062 4.82449 4.85274 4.86770 4.88606 4.91145 4.95080 4.96409 4.97764 5.01447 5.02891 5.04831 5.06155 5.07223 5.08485 5.09639 5.10444 5.11332 5.13679 5.14283 5.15243 5.16078 5.17806 5.18734 5.21031 5.23689 5.25499 5.26574 5.27641 5.28499 5.29143 5.32901 5.35412 5.36891 5.38690 5.40054 5.41051 5.43110 5.45136 5.45384 5.46084 5.48721 5.51458 5.52179 5.53792 5.55951 5.56534 5.57968 5.59512 5.60813 5.60866 5.64402 5.66808 5.70321 5.73954 5.74840 5.75632 5.77043 5.77558 5.79579 5.82618 5.87935 5.92873 6.08147 6.41970 6.45113 6.48149 6.53112 6.55301 6.58324 6.64136 6.64481 6.64518 6.65380 6.68618 6.71144 6.73497 6.75892 6.77068 6.79654 6.86547 6.90056 6.91942 6.92184 6.94540 6.95581 6.98297 6.98505 7.00670 7.01239 7.02454 7.04936 7.06145 7.07262 7.10234 7.13930 7.19300 7.23679 7.33964 7.35815 7.44229 7.44903 7.48046 7.64467 8.03103 8.04365 14.33816 14.34822 14.36365 14.36976 14.38187 14.38763 14.39626 14.40939 14.41472 14.42530 14.42934 14.43498 14.44179 14.44534 14.45352 14.45877 14.47204 14.58861 14.64804 14.65454 14.65582 14.66031 14.68303 14.79527 14.93445 15.02287 15.02985 15.05602 15.06937 15.08451 16.00654 19.33030 19.34307 19.35532 19.36760 19.37830 19.39030 19.40622 19.42778 19.45418 19.47633 19.51901 19.58352 19.58691 19.62508 19.64807 49.97752 49.99563 50.00531 50.01786 50.04223 50.08855 66.98777 67.06768 67.07843 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 1.157454 -0.469092 -0.408625 -0.353018 -1.100950 0.599650 0.620516 0.432902 0.386678 0.240863 -0.704140 0.466068 -0.627813 0.376344 0.223413 0.239638 -0.635485 0.270155 -0.671438 0.227510 -0.630336 0.359706 -0.00000 -1.7489 0.7439 2.5458 3.1770 -54.3216 -56.4380 -58.8114 -3.1390 5.7839 1.5261 2.2021 0.0857 -2.2877 -3.1390 5.7839 1.5261 -82.6945 -7.0825 11.9571 31.0536 -17.1528 -7.9540 -8.4490 -2.7921 20.7596 -7.4718 -1702.2638 -503.7733 -356.5257 -37.1257 164.7712 14.8154 2.2500 -28.9230 3.1316 -370.4555 -335.9981 -135.5915 7.5709 56.6775 -35.1451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF77 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5914662 RMSD=2.662e-09 Dipole=-0.2155302,-1.2139518,0.2054642 Quadrupole=2.3329434,-2.39537,0.0624266,-0.1705194,-2.6059687,3.9499478 PG=C01 [X(B1F3H12O6)] 0 0.7756115408 0.3518092575 0.0645981645 0 2.1144750887 -0.0492483541 0.0476740189 0 0.139479688 -0.1618964042 1.2177213246 0 0.6263285364 1.724020905 -0.0202772156 0 0.1078905964 -0.258033247 -1.1578017002 0 0.0846298941 -1.2682945906 -1.1467928599 0 -0.800424143 0.1395377049 -1.407119465 0 1.2053133447 -2.968634443 -0.8623513401 0 -2.2060276511 2.3088256014 0.9649642572 0 -1.9541734438 1.3725095757 3.2559690031 0 -2.1133978146 0.8494713838 -1.7241013395 0 -2.2333527969 1.6012029643 -1.0779233206 0 2.8335757889 -2.6884179542 -0.3380851907 0 2.8112105604 -1.7419147759 -0.1155724456 0 -2.9541253676 0.3895009978 -1.7983053006 0 3.6176143367 -2.8257699163 -0.8776735831 0 -2.1031640756 2.7604511646 0.1018679375 0 -1.161330736 2.9727365734 0.0636556562 0 0.2500644531 -2.8382819304 -1.0710625942 0 -0.2407053678 -3.2894316951 -0.3766514882 0 -2.0497748935 1.1307927924 2.3303345894 0 -1.2559029114 0.6208277076 2.0964197667