Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 9Agua-BF3 CONF77 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7832,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212108/Gau-8385.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212108/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9Agua-BF3 CONF77 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 1 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 17 18 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 21 12 15 17 14 16 23 18 19 20 28 22 26 24 25 26 27 28 30 31 1.3938 1.3875 1.3924 1.5022 1.0253 1.0558 1.5139 1.4175 0.9855 1.7296 0.9818 1.7895 0.9677 1.0049 0.9647 1.6002 0.9953 0.9637 1.6634 0.9773 1.8156 0.9628 1.756 0.9749 1.8688 0.9627 0.9812 1.7594 0.9622 0.9822 0.9632 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 18 18 20 9 9 10 14 14 24 22 22 22 25 25 27 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 18 20 28 20 28 28 10 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.9136 110.1664 110.5285 110.9119 107.9931 107.2738 115.1829 115.3212 108.6809 107.135 107.6329 105.7666 106.8847 112.364 106.3254 104.3245 103.7245 104.8707 115.3945 105.5639 122.0081 110.0737 93.3958 109.931 103.0083 94.4913 103.2736 104.5743 100.3098 104.51 92.686 118.4187 101.6158 117.6493 119.6393 105.87 103.6742 104.7847 103.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 17 11 13 17 21 23 19 5 5 19 17 11 13 17 21 23 19 6 7 8 9 12 14 18 22 25 28 6 7 8 9 12 14 18 22 25 28 13 11 29 21 17 23 19 26 26 26 13 11 29 21 17 23 19 26 26 26 8 8 1 1 2 1 1 1 1 1 8 8 1 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.4049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8893 180.6408 174.0545 178.4063 176.7028 177.563 166.4802 177.8966 182.4542 181.3536 179.6889 181.3263 186.1214 177.5262 186.0081 171.9575 182.8917 188.6613 170.5501 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 9 12 12 12 12 12 18 18 8 8 8 18 18 18 20 20 20 18 18 20 20 28 28 9 9 9 10 10 10 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 19 19 19 19 19 19 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 8 20 28 8 20 28 10 22 10 22 22 25 27 22 25 27 22 25 27 30 31 30 31 30 31 25 27 28 25 27 28 22 27 28 22 27 28 46.9342 -80.9474 -73.332 158.7865 167.0636 39.182 81.6241 -31.9372 -49.6959 -163.2572 -7.7469 108.9964 122.1959 -121.0608 49.1896 -59.1589 163.7815 55.433 28.1646 -79.119 -93.0769 159.6395 -131.3206 107.1936 -4.4992 -23.7667 -145.2526 103.0547 -9.1811 -113.1883 98.6233 -5.3838 126.3615 29.2203 -111.4869 4.4896 -92.6516 126.6412 -107.0224 155.8364 15.1292 140.2654 31.5134 -98.5391 152.709 28.0514 -80.7006 122.9215 -112.5988 2.711 19.9393 144.419 -100.2712 -27.4918 -150.4562 75.6982 -134.556 102.4795 -31.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1085.2736043781 31 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= 394 RedAO= T EigKep= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 88 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00145 0.00249 0.00337 0.00383 0.00410 0.00478 0.00590 0.00688 0.00782 0.00898 0.01015 0.01128 0.01215 0.01431 0.01630 0.01812 0.01929 0.02169 0.02288 0.02444 0.02541 0.03082 0.03366 0.03380 0.03675 0.03942 0.04122 0.04352 0.04563 0.04669 0.05049 0.05342 0.05517 0.05607 0.05728 0.05959 0.06120 0.06361 0.06601 0.06685 0.07080 0.07371 0.07767 0.08356 0.08454 0.08644 0.09235 0.09505 0.10081 0.11149 0.11350 0.11674 0.12190 0.12781 0.13458 0.13682 0.15739 0.18111 0.22658 0.24852 0.26332 0.29901 0.34476 0.38711 0.40835 0.43464 0.45573 0.45936 0.47077 0.48248 0.48724 0.49734 0.50854 0.51441 0.52263 0.52505 0.54414 0.54814 0.54881 0.54976 0.55374 0.56147 0.56705 0.57931 0.83459 1.15768 -1.24710636e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.67005 2.63553 2.66047 2.82739 1.91943 1.97607 2.96940 2.78177 1.85144 3.46427 1.85564 3.43701 1.84271 1.87076 1.85118 3.29446 1.87422 1.82552 3.27790 1.84802 3.52768 1.82434 3.41405 1.84809 3.49744 1.83211 1.85596 3.39274 1.82388 1.85445 1.82445 1.83381 1.91823 1.90153 1.93138 1.94385 1.89262 1.87605 1.99748 2.01731 1.90918 1.88860 1.78393 1.81915 1.79024 1.99774 1.86230 1.84900 1.81673 1.62575 1.81299 1.84462 2.24784 2.06096 1.47706 1.99501 1.82916 1.60115 1.81055 1.66820 1.76004 1.80491 1.52910 2.18945 1.84895 2.06723 1.95783 1.85175 2.12588 2.11112 1.85242 3.06725 3.14833 3.17681 3.05894 3.03750 2.98621 2.90463 2.94039 3.02333 3.12960 3.11320 3.18700 3.31314 3.27270 3.27458 3.31541 3.16950 3.26364 3.22144 3.01320 0.95243 -1.28959 -1.15274 2.88843 3.02695 0.78493 1.96948 0.05397 -0.32615 -2.24166 -0.33113 1.67663 1.93059 -2.34483 0.39323 -1.43395 2.24174 0.41456 0.20009 -1.61386 -1.90477 2.56447 -2.06829 2.18821 0.17414 -0.23109 -2.25778 2.01133 0.02484 -1.78816 1.69484 -0.11816 1.55790 -0.05173 -2.38753 -0.21373 -1.82336 2.12402 -2.26340 2.41015 0.07435 -1.97596 1.82450 0.16872 -2.31401 2.72885 0.24612 2.15437 -1.94567 0.19916 0.33542 2.51857 -1.61978 -0.35485 -2.61673 1.48678 -2.04840 1.97290 -0.20677 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00007 0.00008 -0.00024 -0.00018 0.00000 -0.00003 0.00001 -0.00016 -0.00001 0.00002 0.00006 -0.00011 0.00002 0.00000 -0.00022 -0.00001 0.00011 -0.00001 -0.00025 -0.00002 0.00011 -0.00000 0.00003 -0.00042 -0.00000 0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00008 0.00005 0.00015 -0.00007 -0.00027 -0.00028 0.00002 0.00016 -0.00003 -0.00004 0.00015 0.00000 -0.00002 0.00065 -0.00004 -0.00045 -0.00000 -0.00004 0.00001 -0.00009 0.00004 -0.00003 -0.00018 0.00036 -0.00018 0.00015 -0.00020 -0.00003 0.00035 -0.00022 0.00009 -0.00009 0.00019 0.00009 -0.00021 -0.00005 0.00022 -0.00006 0.00009 -0.00002 0.00040 0.00030 -0.00000 0.00024 -0.00009 0.00005 -0.00003 0.00003 -0.00005 -0.00013 0.00011 -0.00006 0.00007 -0.00009 0.00004 -0.00009 0.00004 -0.00010 -0.00015 -0.00011 -0.00016 0.00019 -0.00001 0.00007 -0.00013 0.00019 0.00023 0.00033 0.00037 -0.00018 -0.00015 0.00025 0.00028 -0.00019 -0.00065 -0.00021 -0.00004 -0.00050 -0.00007 0.00010 0.00009 0.00005 0.00005 0.00011 0.00032 0.00035 -0.00009 0.00012 0.00015 -0.00076 -0.00055 -0.00052 0.00013 -0.00034 0.00090 0.00042 0.00016 -0.00032 0.00011 0.00033 0.00036 0.00012 0.00033 0.00036 -0.00022 -0.00064 -0.00047 -0.00014 -0.00055 -0.00039 -0.00003 -0.00002 -0.00001 0.00006 -0.00002 0.00003 0.00008 -0.00007 -0.00001 0.00006 -0.00001 0.00010 -0.00001 -0.00004 -0.00001 0.00031 0.00001 -0.00000 -0.00026 -0.00001 -0.00016 -0.00000 0.00024 -0.00000 -0.00003 -0.00001 -0.00001 0.00035 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00007 0.00004 -0.00017 0.00008 0.00002 0.00015 -0.00019 -0.00002 -0.00005 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00041 0.00000 -0.00051 0.00015 0.00007 0.00003 0.00006 -0.00007 -0.00001 0.00020 -0.00032 -0.00002 -0.00015 -0.00017 0.00009 -0.00021 0.00041 0.00009 -0.00017 0.00025 -0.00007 0.00019 0.00014 -0.00008 -0.00001 -0.00026 0.00017 -0.00011 0.00016 0.00007 0.00006 -0.00015 0.00005 -0.00005 0.00029 -0.00034 -0.00011 0.00042 -0.00021 -0.00030 -0.00039 0.00040 0.00045 0.00044 0.00049 0.00045 0.00050 0.00002 0.00004 0.00010 0.00013 -0.00008 -0.00014 -0.00002 -0.00008 -0.00002 -0.00002 -0.00022 -0.00022 0.00040 0.00040 0.00044 0.00044 0.00045 0.00014 -0.00003 0.00039 0.00008 -0.00009 0.00024 0.00029 0.00022 0.00027 0.00052 0.00065 0.00033 0.00005 0.00018 -0.00014 -0.00009 0.00004 -0.00029 -0.00015 -0.00012 0.00024 0.00027 -0.00055 -0.00053 0.00033 -0.00024 -0.00006 0.00025 -0.00032 -0.00015 -0.00017 0.00020 -0.00008 -0.00034 0.00003 -0.00025 -0.00005 -0.00006 0.00000 0.00009 0.00005 0.00011 -0.00016 -0.00026 -0.00000 0.00003 0.00000 -0.00006 -0.00001 -0.00002 0.00005 0.00019 0.00003 -0.00000 -0.00048 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00005 0.00004 -0.00000 -0.00002 -0.00001 -0.00006 0.00005 -0.00014 0.00004 -0.00005 0.00020 -0.00004 -0.00008 -0.00032 -0.00031 0.00004 0.00014 -0.00003 -0.00002 0.00056 0.00001 -0.00053 0.00080 0.00003 -0.00043 0.00006 -0.00011 -0.00000 0.00011 -0.00028 -0.00005 -0.00033 0.00019 -0.00009 -0.00006 0.00021 0.00006 0.00017 0.00003 0.00002 0.00010 0.00033 0.00001 -0.00022 -0.00031 0.00039 -0.00017 0.00025 0.00006 0.00046 0.00015 0.00005 0.00019 0.00020 -0.00029 -0.00014 0.00045 -0.00026 -0.00044 -0.00028 0.00034 0.00052 0.00034 0.00053 0.00036 0.00054 -0.00008 -0.00010 -0.00001 -0.00003 0.00011 -0.00015 0.00005 -0.00021 0.00017 0.00021 0.00011 0.00016 0.00022 0.00025 0.00069 0.00072 0.00026 -0.00050 -0.00024 0.00035 -0.00042 -0.00016 0.00034 0.00039 0.00027 0.00032 0.00063 0.00097 0.00068 -0.00004 0.00031 0.00001 -0.00086 -0.00051 -0.00081 -0.00002 -0.00047 0.00114 0.00069 -0.00039 -0.00084 0.00044 0.00009 0.00029 0.00036 0.00001 0.00021 -0.00039 -0.00044 -0.00055 -0.00048 -0.00052 -0.00064 2.67000 2.63547 2.66047 2.82748 1.91948 1.97617 2.96924 2.78151 1.85144 3.46431 1.85564 3.43695 1.84270 1.87074 1.85124 3.29465 1.87424 1.82551 3.27742 1.84801 3.52763 1.82434 3.41404 1.84807 3.49752 1.83209 1.85598 3.39268 1.82387 1.85447 1.82444 1.83386 1.91827 1.90153 1.93136 1.94384 1.89256 1.87610 1.99733 2.01735 1.90912 1.88880 1.78390 1.81907 1.78992 1.99743 1.86234 1.84914 1.81669 1.62573 1.81355 1.84463 2.24731 2.06176 1.47709 1.99459 1.82922 1.60104 1.81055 1.66831 1.75976 1.80486 1.52877 2.18964 1.84885 2.06717 1.95804 1.85181 2.12605 2.11115 1.85243 3.06735 3.14866 3.17682 3.05872 3.03720 2.98660 2.90446 2.94064 3.02339 3.13006 3.11335 3.18705 3.31333 3.27289 3.27429 3.31527 3.16994 3.26338 3.22100 3.01292 0.95277 -1.28906 -1.15240 2.88896 3.02730 0.78547 1.96940 0.05387 -0.32616 -2.24169 -0.33102 1.67648 1.93064 -2.34504 0.39340 -1.43374 2.24185 0.41471 0.20031 -1.61361 -1.90408 2.56519 -2.06802 2.18771 0.17389 -0.23074 -2.25819 2.01118 0.02518 -1.78777 1.69511 -0.11784 1.55853 -0.05076 -2.38685 -0.21377 -1.82306 2.12404 -2.26426 2.40963 0.07354 -1.97598 1.82403 0.16986 -2.31332 2.72846 0.24528 2.15482 -1.94558 0.19946 0.33579 2.51858 -1.61957 -0.35524 -2.61717 1.48623 -2.04888 1.97238 -0.20741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001557 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.208287e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 17 18 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 21 12 15 17 14 16 23 18 19 20 28 22 26 24 25 26 27 28 30 31 1.4129 1.3947 1.4079 1.4962 1.0157 1.0457 1.5713 1.472 0.9797 1.8332 0.982 1.8188 0.9751 0.99 0.9796 1.7434 0.9918 0.966 1.7346 0.9779 1.8668 0.9654 1.8066 0.978 1.8508 0.9695 0.9821 1.7954 0.9652 0.9813 0.9655 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 18 18 20 9 9 10 14 14 24 22 22 22 25 25 27 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 18 20 28 20 28 28 10 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.9063 108.9495 110.66 111.3743 108.4391 107.4897 114.4469 115.5834 109.3877 108.2087 102.2119 104.2299 102.5731 114.462 106.702 105.9397 104.0908 93.1489 103.8767 105.6891 128.7917 118.0841 84.6293 114.3059 104.803 91.7394 103.7371 95.5807 100.843 103.4137 87.611 125.4462 105.9368 118.4437 112.1752 106.0972 121.8038 120.9584 106.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 17 11 13 17 21 23 19 5 5 19 17 11 13 17 21 23 6 7 8 9 12 14 18 22 25 28 6 7 8 9 12 14 18 22 25 13 11 29 21 17 23 19 26 26 26 13 11 29 21 17 23 19 26 26 8 8 1 1 2 1 1 1 1 1 8 8 1 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3859 182.0179 175.2646 174.036 171.0972 166.4232 168.4721 173.2241 179.3128 178.373 182.6018 189.8287 187.5117 187.6195 189.9589 181.5987 186.9927 184.575 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 9 12 12 12 12 12 18 18 8 8 8 18 18 18 20 20 20 18 18 20 20 28 28 9 9 9 10 10 10 14 14 14 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 19 19 19 19 19 19 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 8 20 28 8 20 28 10 22 10 22 22 25 27 22 25 27 22 25 27 30 31 30 31 30 31 25 27 28 25 27 28 22 27 28 22 27 54.57 -73.8879 -66.0471 165.4951 173.4312 44.9734 112.843 3.0925 -18.6871 -128.4376 -18.9723 96.064 110.6149 -134.3488 22.5302 -82.1595 128.442 23.7523 11.4642 -92.4673 -109.1353 146.9332 -118.5041 125.3753 9.9774 -13.2406 -129.3612 115.2409 1.4235 -102.454 97.1073 -6.7702 89.2613 -2.9639 -136.7954 -12.2458 -104.471 121.6975 -129.6835 138.0913 4.2598 -113.2144 104.536 9.6668 -132.5828 156.3514 14.1019 123.4365 -111.4787 11.4113 19.2184 144.3032 -92.8068 -20.3313 -149.9276 85.1865 -117.3647 113.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326717677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7831,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; 0.000000 1.393789 0.000000 1.387452 2.277058 0.000000 1.392415 2.284643 2.289752 0.000000 1.502228 2.380716 2.338672 2.331896 0.000000 2.149104 2.608118 2.739149 3.250409 1.025285 0.000000 2.174434 2.861589 3.267424 2.513040 1.055822 1.690984 0.000000 3.992539 3.023492 5.184165 3.967719 4.520786 4.782434 4.249394 0.000000 4.741154 4.333339 5.938196 5.217051 3.980943 3.721523 3.373367 3.774377 0.000000 4.590824 4.255632 5.386915 5.563434 3.649902 2.866998 3.559538 4.992485 2.217731 0.000000 3.407525 3.896365 4.606218 3.328852 2.473274 2.962478 1.417533 4.307339 2.986326 3.908991 0.000000 3.757010 3.887079 5.044906 3.807068 2.933794 3.202212 1.964312 3.756985 2.074159 3.424566 1.004873 0.000000 3.454642 3.486667 3.810992 4.681353 2.538414 1.513907 3.027209 5.449028 3.768994 2.058870 4.035254 4.017207 0.000000 3.488108 3.196519 3.743125 4.811103 2.980421 2.039051 3.578741 5.219685 4.056166 2.356902 4.645037 4.524655 0.995267 0.000000 3.505394 4.038342 4.735431 3.036342 2.917687 3.615862 1.941261 4.178516 3.627629 4.772694 0.964691 1.570733 4.833056 5.361638 0.000000 4.010649 4.224731 4.093015 5.250293 3.053218 2.081045 3.633764 6.386606 4.614101 2.758795 4.673985 4.777126 0.963663 1.567928 5.484789 0.000000 4.685472 4.338078 5.990226 4.897620 4.050252 4.038433 3.282943 3.350327 0.981835 3.119302 2.604282 1.600216 4.407024 4.707951 3.033848 5.270011 0.000000 4.410048 3.834758 5.733501 4.594075 4.089721 4.133692 3.451100 2.408803 1.540902 3.438656 3.007537 2.078091 4.565187 4.678862 3.259406 5.494008 0.977281 0.000000 4.381554 3.365350 5.590576 4.566938 4.646594 4.726255 4.322720 0.985506 3.087002 4.377005 4.296441 3.569656 5.158862 4.931797 4.348587 6.119817 2.786314 1.815610 0.000000 5.321522 4.280088 6.519777 5.426474 5.597895 5.667643 5.224732 1.551562 3.609341 5.056368 5.057739 4.265947 6.025921 5.773450 5.057369 6.988440 3.262745 2.328809 0.962786 0.000000 5.161862 4.653373 6.077998 6.025284 4.335956 3.665590 4.101955 4.791821 1.789482 0.967724 4.205040 3.517161 2.987165 3.135113 5.006683 3.713853 2.764335 3.066161 4.034492 4.569690 0.000000 4.987928 4.238868 5.886599 5.889144 4.434144 3.788627 4.314782 4.250662 2.103792 1.523216 4.556569 3.834258 3.144106 2.991202 5.258350 3.954509 2.959478 2.941427 3.465883 3.976793 0.974917 0.000000 4.039466 3.250123 4.168462 5.345769 4.103687 3.372876 4.737763 5.062475 4.817836 3.407817 5.790874 5.536949 2.654294 1.663404 6.372596 3.126014 5.426564 5.123738 4.797050 5.528245 3.861630 3.299850 0.000000 3.534372 2.730639 3.501323 4.819256 3.917689 3.369740 4.660525 4.883306 5.242862 4.068605 5.818747 5.664593 3.040859 2.121249 6.287414 3.496636 5.715953 5.321375 4.806104 5.576226 4.552769 3.977996 0.962727 0.000000 4.122551 3.110923 4.535997 5.306279 4.206551 3.553073 4.657169 4.337290 4.207795 3.125310 5.535233 5.131945 2.954076 2.076961 6.085003 3.631642 4.792751 4.403936 3.969977 4.638093 3.357399 2.626041 0.981156 1.537153 0.000000 4.744464 3.584195 5.553107 5.628372 4.772071 4.285164 4.855409 3.391856 3.316013 3.104888 5.317459 4.642952 3.896379 3.320644 5.795226 4.748932 3.814986 3.288246 2.729463 3.184175 2.825118 1.868788 2.733205 3.164006 1.759419 0.000000 5.631957 4.402318 6.399402 6.478050 5.728805 5.238254 5.801910 3.849358 3.994632 3.862608 6.200374 5.470077 4.767132 4.136443 6.647796 5.574474 4.474384 3.907287 3.146786 3.340564 3.444908 2.475853 3.317756 3.763091 2.364897 0.962237 0.000000 4.400714 3.207371 5.370921 5.081863 4.548022 4.263524 4.507442 2.426753 3.050636 3.435342 4.844369 4.141322 4.213695 3.756957 5.192423 5.136671 3.306961 2.599529 1.755969 2.272226 3.126160 2.279510 3.333740 3.551290 2.401957 0.982172 1.551593 0.000000 3.881647 3.190307 4.912498 3.394836 4.818105 5.353273 4.654828 1.729608 5.212536 6.313203 4.828397 4.594937 6.325261 6.111092 4.412413 7.183584 4.678226 3.849433 2.714920 3.109024 6.282083 5.788602 5.939150 5.497674 5.400223 4.847852 5.323891 3.953859 0.000000 3.878718 3.033413 4.702383 3.573970 5.011201 5.476495 5.044026 2.169575 5.707886 6.533353 5.442781 5.237995 6.369181 6.024181 5.108936 7.193533 5.302805 4.444337 3.094962 3.500081 6.552122 5.962790 5.632446 5.089621 5.149342 4.784243 5.205166 3.982502 0.963233 0.000000 3.165069 2.781231 4.223242 2.486196 4.112831 4.772516 3.955424 2.184041 5.090232 6.092860 4.198492 4.143217 5.904639 5.795827 3.727282 6.712842 4.548563 3.852234 3.103625 3.686463 6.186351 5.802619 5.834669 5.358135 5.411914 5.073157 5.687493 4.233123 0.963367 1.516390 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9457,-.7136,-.0949;1.0678,-.1941,-1.0447;2.602,-1.8206,-.6135;2.8557,.2626,.3024;1.1965,-1.1507,1.1316;.3578,-1.7127,.9533;.949,-.3791,1.8085;-.0435,2.6177,-1.0361;-2.1416,.9607,1.6281;-2.4533,-1.1785,1.1333;.6139,.641,2.734;-.2175,1.0898,2.3918;-.9206,-2.4777,.684;-1.0752,-2.4455,-.2986;1.3078,1.31,2.6954;-.8458,-3.41,.9161;-1.5645,1.7328,1.8149;-1.3245,2.0631,.927;-.9901,2.4586,-.8132;-1.4535,3.2644,-1.0639;-3.0811,-.4472,1.0473;-3.0118,-.2022,.1062;-1.338,-2.1956,-1.922;-.4578,-2.0822,-2.2953;-1.7148,-1.2899,-1.9015;-2.4397,.2855,-1.6047;-3.0955,.6011,-2.2342;-1.8634,1.0562,-1.4083;1.6192,2.9283,-1.3977;1.7494,2.5037,-2.2525;2.1121,2.3706,-.7861; 0.4755309 0.4044760 0.3509739 -24.64483 -24.64197 -24.64034 -19.14956 -19.14004 -19.13607 -19.13360 -19.13135 -19.13114 -19.12751 -19.12001 -19.11619 -6.85759 -1.20442 -1.15956 -1.15628 -1.05449 -1.03523 -1.03167 -1.02716 -1.01879 -1.01505 -1.01273 -1.00513 -0.99626 -0.58516 -0.57395 -0.54642 -0.54503 -0.54225 -0.54140 -0.53968 -0.53677 -0.52922 -0.52716 -0.52420 -0.50608 -0.49750 -0.44641 -0.44308 -0.42678 -0.42073 -0.41754 -0.41627 -0.40727 -0.40571 -0.39973 -0.39250 -0.39094 -0.38313 -0.37458 -0.36948 -0.35941 -0.33840 -0.33533 -0.33288 -0.33009 -0.32888 -0.32660 -0.32119 -0.31741 -0.00737 0.01674 0.02428 0.02543 0.05427 0.06560 0.06905 0.07290 0.09231 0.10458 0.10624 0.11757 0.11984 0.12351 0.12844 0.13688 0.14130 0.15427 0.15573 0.16000 0.17050 0.17289 0.17421 0.17780 0.18309 0.18970 0.19685 0.19828 0.20479 0.21443 0.21722 0.22523 0.22640 0.23325 0.23508 0.23730 0.24651 0.24824 0.25622 0.26114 0.26382 0.26944 0.27436 0.27764 0.27969 0.28915 0.29014 0.29465 0.30061 0.30456 0.31232 0.31682 0.32446 0.32773 0.32926 0.33978 0.34820 0.35957 0.36555 0.37150 0.37672 0.39057 0.40086 0.40690 0.42769 0.45188 0.45776 0.46056 0.46881 0.47513 0.49753 0.50046 0.51517 0.52563 0.53003 0.54028 0.54520 0.55105 0.55962 0.56735 0.57165 0.57923 0.58692 0.59512 0.59919 0.61246 0.63290 0.63687 0.64405 0.65323 0.65988 0.68072 0.69588 0.71001 0.72367 0.77872 0.92957 0.93817 0.94780 0.95700 0.96362 0.97160 0.98010 0.99941 1.00810 1.01427 1.02304 1.02974 1.04272 1.04953 1.05474 1.05703 1.06523 1.07311 1.08020 1.09664 1.10422 1.10958 1.11407 1.11920 1.13019 1.13739 1.15162 1.17816 1.19889 1.21815 1.23407 1.24805 1.25873 1.27859 1.28609 1.30096 1.30707 1.31015 1.33298 1.33625 1.34343 1.34862 1.36222 1.36572 1.37018 1.37948 1.38947 1.40184 1.40747 1.41199 1.42062 1.44399 1.45334 1.45640 1.47106 1.47252 1.48824 1.49000 1.50610 1.52394 1.53518 1.54453 1.55768 1.57502 1.58979 1.60235 1.60998 1.61919 1.62346 1.63466 1.63918 1.65945 1.67408 1.70298 1.71909 1.72006 1.74062 1.74779 1.75864 1.78365 1.79956 1.81951 1.83539 1.86656 1.89444 1.96951 2.00692 2.01366 2.02272 2.03131 2.04200 2.05139 2.06129 2.07689 2.12913 2.16966 2.19530 2.24707 2.28022 2.28691 2.30871 2.31570 2.34260 2.34413 2.36221 2.39207 2.39820 2.41193 2.46299 2.49243 2.56627 2.61146 2.61744 2.63485 2.64489 2.67532 2.69627 2.70440 2.71852 2.72519 2.74191 2.77196 2.80594 2.82150 2.83263 2.85466 2.89571 2.90966 3.07928 3.08549 3.09658 3.09842 3.10635 3.11473 3.12051 3.13391 3.13781 3.15294 3.15881 3.16366 3.16888 3.18388 3.19825 3.23531 3.24258 3.28754 3.29720 3.30565 3.31070 3.31375 3.32773 3.33949 3.35986 3.38422 3.47225 3.58897 3.66286 3.68770 3.70643 3.72866 3.73397 3.73997 3.74843 3.77917 3.80326 3.80832 3.81202 3.83486 3.83591 3.84710 3.88449 3.89985 3.90357 3.91205 3.92543 3.93298 3.95041 3.95524 3.96416 3.97416 3.97836 3.99133 4.10621 4.26497 4.28367 4.40393 4.65835 4.66107 4.99018 5.01024 5.01891 5.02656 5.03311 5.04156 5.04686 5.06307 5.11228 5.34688 5.38243 5.39952 5.41830 5.43773 5.46712 5.50038 5.51390 5.60399 5.60601 5.66978 5.67509 5.68064 5.68466 5.70060 5.72690 5.75455 5.85629 6.32455 6.32871 6.36350 6.40484 6.41572 6.45098 6.49612 6.60656 6.62265 14.58486 49.89073 49.89335 49.90069 49.91438 49.92751 49.94355 49.95135 49.96099 49.97837 66.83689 66.84311 66.85819 1-A. -3.5502 3.3631 -5.0556 7.0337 -100.9242 -71.1610 -80.8845 2.0527 14.5816 -14.6270 -16.6010 13.1623 3.4387 2.0527 14.5816 -14.6270 -14.7477 -22.0019 -65.8953 -25.9770 48.4456 -47.9572 16.5243 18.4352 4.1131 32.8772 -2006.0378 -1310.4547 -1075.2586 -18.2991 181.0158 -70.8447 -123.0329 42.1120 -77.9469 -582.0722 -436.5002 -401.7492 -69.5160 38.4044 12.7126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8424,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; 0.000000 1.412932 0.000000 1.394660 2.298552 0.000000 1.407858 2.295728 2.314814 0.000000 1.496189 2.393051 2.345991 2.342382 0.000000 2.127941 2.649153 2.677824 3.255599 1.015720 0.000000 2.164086 2.815937 3.280690 2.553758 1.045689 1.682355 0.000000 3.989227 3.262351 5.319725 3.986018 4.081011 4.401309 3.507507 0.000000 5.107033 4.807846 6.187061 5.736143 4.136140 3.792527 3.527877 3.614298 0.000000 4.680682 4.440882 5.319350 5.766223 3.698758 2.868713 3.671575 4.819574 2.272687 0.000000 3.426062 3.838454 4.663977 3.382946 2.517216 3.029912 1.472048 3.153529 3.156458 4.164953 0.000000 3.968541 4.112250 5.211417 4.143857 2.992226 3.216982 2.014372 2.969853 2.223464 3.587191 0.989965 0.000000 3.456941 3.546060 3.716806 4.728860 2.585143 1.571338 3.080909 5.166332 3.705815 1.899562 4.176676 4.032519 0.000000 3.409445 3.153603 3.615122 4.761745 2.943468 2.032549 3.504338 4.994193 3.983964 2.189762 4.624711 4.458255 0.991792 0.000000 3.368682 3.610236 4.710703 3.058421 2.880563 3.523859 1.933030 2.500611 3.596773 4.746747 0.979604 1.554484 4.740776 5.022684 0.000000 3.978503 4.233490 3.930064 5.268895 3.132281 2.158573 3.755657 6.109864 4.534209 2.567448 4.915715 4.838979 0.966022 1.570844 5.537533 0.000000 5.169582 4.909778 6.379141 5.561624 4.268117 4.154511 3.474568 3.152213 0.981962 3.183502 2.724969 1.743353 4.390749 4.672616 3.030510 5.248706 0.000000 4.933778 4.455694 6.199194 5.279217 4.299810 4.259261 3.554220 2.306944 1.545375 3.490814 2.891732 2.045221 4.572722 4.663065 2.895802 5.500245 0.977932 0.000000 4.572105 3.703668 5.845743 4.790384 4.530897 4.647564 3.984258 0.979741 3.187349 4.470658 3.634002 3.191340 5.125258 4.895608 3.170372 6.089618 2.826477 1.866765 0.000000 5.413872 4.490474 6.685405 5.508764 5.460103 5.609294 4.886606 1.550301 3.890823 5.318962 4.406100 3.959881 6.067213 5.799376 3.848362 7.031450 3.441342 2.472574 0.965400 0.000000 5.333882 4.936182 6.100715 6.324592 4.407075 3.682287 4.209757 4.718604 1.818786 0.975120 4.420750 3.669831 2.851022 2.997879 4.931329 3.532103 2.793099 3.091274 4.201732 4.946813 0.000000 5.172253 4.528352 5.970881 6.168653 4.496860 3.827089 4.342952 4.243489 2.091024 1.536291 4.599055 3.872079 3.075062 2.912447 4.931821 3.849765 2.939189 2.916971 3.632285 4.333009 0.977967 0.000000 3.734626 2.858027 3.941041 5.013786 3.896240 3.275556 4.419144 4.760982 4.687593 3.315004 5.447461 5.262247 2.709281 1.734591 5.559277 3.235521 5.280944 4.954921 4.579077 5.340802 3.776057 3.222794 0.000000 2.937633 1.967822 3.184882 4.162943 3.392499 2.993450 3.962062 4.307884 4.848485 3.763274 5.050141 5.015367 2.919240 2.067809 5.051709 3.499048 5.292516 4.894262 4.310861 5.084337 4.267175 3.731862 0.969509 0.000000 4.080161 3.051890 4.567896 5.240478 4.129907 3.549086 4.430900 4.198849 4.079522 3.030339 5.227861 4.898231 3.005097 2.148103 5.292865 3.701032 4.657173 4.254499 3.856506 4.567356 3.253631 2.524212 0.982131 1.531765 0.000000 4.998646 3.926048 5.843842 5.890224 4.850925 4.396951 4.758222 3.484974 3.217018 3.128108 5.052121 4.465213 3.989317 3.434268 5.033443 4.833300 3.680723 3.131293 2.782996 3.317538 2.811202 1.850766 2.771368 3.107183 1.795363 0.000000 5.848189 4.680650 6.660489 6.699681 5.793697 5.348043 5.696141 4.027142 3.941913 3.942170 5.922258 5.304057 4.876518 4.261616 5.838599 5.675559 4.360147 3.754044 3.227867 3.515384 3.506294 2.535494 3.374500 3.763328 2.409464 0.965157 0.000000 4.673947 3.601515 5.693650 5.369342 4.582180 4.322733 4.340406 2.538041 2.996883 3.471054 4.455147 3.897581 4.260495 3.811200 4.299945 5.180898 3.206241 2.473341 1.806637 2.373127 3.163596 2.320718 3.246691 3.306083 2.348687 0.981333 1.555560 0.000000 3.489891 3.300915 4.825491 2.862960 3.773915 4.475610 3.174593 1.833215 4.725909 5.800821 2.788046 3.173649 5.686005 5.667357 1.842178 6.528391 4.158214 3.595987 2.805529 3.218906 5.925664 5.630477 5.659499 4.980440 5.365212 5.091495 5.732169 4.221754 0.000000 4.297047 4.148697 5.574738 3.450951 4.646693 5.400930 4.027354 2.481590 5.503355 6.727081 3.483160 3.893860 6.644267 6.630286 2.505512 7.477685 4.836652 4.266276 3.414930 3.597241 6.806949 6.506058 6.570679 5.868512 6.260408 5.899320 6.466631 4.986808 0.965455 0.000000 2.774226 2.764744 4.028668 1.967529 3.332688 4.133079 2.954851 2.476416 5.165634 5.890944 2.981671 3.552164 5.458641 5.418754 2.166436 6.227857 4.728565 4.228203 3.430269 3.945827 6.162640 5.877973 5.413847 4.631710 5.285277 5.338711 6.029988 4.563699 0.970410 1.547431 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1561,-.5156,-.0635;1.3008,-.4951,-1.188;2.9181,-1.6836,-.0677;2.9734,.6304,-.0899;1.3625,-.4728,1.2042;.6574,-1.1996,1.2834;.9353,.4524,1.4385;-.4978,2.2264,-1.2265;-2.5762,.7808,1.3529;-2.1981,-1.4602,1.3709;.3893,1.7795,1.7665;-.5973,1.7331,1.7004;-.4851,-2.2782,1.3032;-.5762,-2.5138,.3441;.6579,2.312,.9893;-.2575,-3.0934,1.7689;-2.2969,1.7213,1.3121;-2.1357,1.8807,.3608;-1.4384,1.9912,-1.3673;-1.7914,2.6688,-1.9574;-3.0158,-.9733,1.1582;-2.9959,-.9009,.1831;-.6986,-2.5277,-1.3861;.116,-2.0259,-1.5423;-1.4068,-1.8619,-1.5266;-2.6048,-.526,-1.5866;-3.2433,-.5133,-2.3103;-2.1758,.3565,-1.5867;1.1775,2.7698,-.7177;1.5225,3.6408,-.9508;1.9326,2.1615,-.7559; 0.5309522 0.4132732 0.3290501 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.82D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.39675258e+00 1.32313055e+00 -1.98903755e+00 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000239065 -0.007464036 -0.003729622 -0.006182292 -0.001528482 0.005706253 -0.002976618 0.008425418 -0.006249606 0.008566208 0.000498178 0.004883893 -0.000093406 -0.001393898 -0.000483686 0.002472360 0.001805126 0.001269122 -0.001868297 0.003739235 -0.001061276 0.000553090 0.000443718 0.000271200 -0.001418373 -0.000565456 -0.000849710 0.000437353 0.002974611 -0.004137970 0.001853847 -0.002639582 -0.000302019 0.000826492 0.000155991 -0.000391874 -0.000920673 -0.003081450 0.000853645 -0.000121012 -0.000129727 -0.000259537 0.001781027 0.000385156 0.000787761 -0.000479629 -0.000140100 -0.002216336 0.000932977 -0.002633356 0.000449963 -0.000960326 0.001939067 0.002349490 -0.000211482 -0.000780790 -0.002059950 -0.000331871 -0.001176775 0.002742087 0.000335245 -0.003189646 0.000245849 -0.001586097 0.002473848 0.002385638 -0.002117323 -0.000262210 -0.001110332 0.001328308 0.003180864 0.000296207 0.000320241 -0.001716268 0.002068212 -0.000551705 -0.000519992 -0.002858648 -0.002407181 -0.000320666 0.001895034 0.002191377 -0.000233954 0.001136996 0.000712967 -0.001245745 0.002031439 -0.002052487 0.002826707 0.000951449 0.002206345 0.000174213 -0.004613674 0.008566208 0.002548689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04297684026 -1013.04297744430 -0.000000604031 -1013.04297744108 0.000000003212 -1013.04297745384 -0.000000012754 -1013.04297745397 -0.000000000129 -1013.04297745406 -0.000000000093 -1013.04297745 6 1.009733837627e+03 -4.592453971572e+03 1.473734878093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT85146.100S Fri Sep 30 02:13:30 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.961853 -0.405452 -0.414005 -0.456680 -0.930269 0.568506 0.591864 0.452054 0.390964 0.338879 -0.780808 0.477283 -0.809273 0.456469 0.324918 0.351317 -0.780036 0.398255 -0.790071 0.332671 -0.690106 0.363161 -0.675561 0.300375 0.395510 -0.752297 0.341550 0.419720 -0.592427 0.297584 0.314052 -0.00000 -24.65570 -24.65195 -24.64913 -19.16472 -19.14261 -19.14057 -19.13468 -19.13325 -19.12802 -19.12266 -19.11579 -19.11446 -6.87195 -1.21026 -1.16729 -1.16365 -1.06468 -1.03467 -1.03160 -1.02479 -1.01682 -1.01637 -1.00852 -1.00289 -0.99326 -0.59504 -0.58378 -0.55398 -0.54824 -0.54491 -0.54242 -0.54122 -0.53191 -0.52809 -0.52479 -0.52035 -0.51085 -0.50258 -0.44722 -0.44313 -0.43087 -0.42580 -0.42012 -0.41629 -0.41142 -0.40670 -0.40170 -0.39664 -0.39603 -0.38518 -0.37946 -0.37364 -0.36810 -0.34105 -0.33918 -0.33440 -0.33078 -0.32859 -0.32358 -0.31795 -0.31443 -0.00534 0.01928 0.02343 0.03306 0.05544 0.06457 0.07081 0.08023 0.08884 0.10228 0.10938 0.11397 0.12002 0.12862 0.13309 0.14066 0.14650 0.15302 0.16038 0.16226 0.16966 0.17500 0.18308 0.18417 0.18763 0.19800 0.19925 0.20369 0.20889 0.21219 0.22060 0.22593 0.23193 0.23360 0.23931 0.24507 0.24725 0.25084 0.25253 0.25879 0.26314 0.26452 0.27470 0.27939 0.28071 0.28361 0.28919 0.29171 0.29540 0.30156 0.30842 0.31380 0.31479 0.31632 0.32966 0.33716 0.34488 0.35585 0.35773 0.36979 0.38160 0.39259 0.40825 0.41076 0.41944 0.44386 0.45355 0.46251 0.46657 0.48163 0.49646 0.50178 0.50888 0.51490 0.52509 0.53520 0.54608 0.55060 0.55452 0.56429 0.57181 0.57509 0.58262 0.59337 0.60998 0.62003 0.62934 0.63612 0.64544 0.66220 0.67010 0.68596 0.69512 0.71715 0.75379 0.77719 0.92903 0.93909 0.95544 0.96533 0.97029 0.98224 0.98967 0.99675 1.00454 1.01880 1.02553 1.03403 1.04021 1.05097 1.05801 1.06212 1.06284 1.07044 1.07630 1.08647 1.09339 1.11051 1.11393 1.12065 1.13197 1.13413 1.14456 1.15664 1.17990 1.22653 1.25060 1.26094 1.26669 1.28667 1.29283 1.30668 1.31473 1.31766 1.32284 1.33599 1.33728 1.34648 1.35864 1.37021 1.38090 1.38665 1.39238 1.40209 1.40961 1.41314 1.41811 1.42950 1.44436 1.45614 1.46129 1.48699 1.49147 1.49600 1.50938 1.52190 1.53890 1.55140 1.56415 1.57640 1.58041 1.58451 1.60068 1.60757 1.61521 1.63846 1.64770 1.66119 1.66961 1.67659 1.69733 1.71619 1.73410 1.75435 1.75688 1.78968 1.80003 1.81818 1.83686 1.84773 1.88052 1.98175 1.99869 2.02583 2.03103 2.04197 2.05231 2.05882 2.12140 2.16887 2.19486 2.20489 2.22616 2.25205 2.27637 2.28274 2.32388 2.33588 2.34935 2.35463 2.38095 2.38819 2.41400 2.42123 2.45200 2.47918 2.54078 2.55029 2.58868 2.62568 2.66900 2.68952 2.70325 2.70920 2.71511 2.72528 2.74481 2.77016 2.78561 2.80033 2.83455 2.85619 2.87605 2.92135 3.07896 3.08377 3.09503 3.09872 3.10961 3.11080 3.12083 3.13145 3.13441 3.14492 3.15255 3.16244 3.17498 3.18607 3.19284 3.21715 3.23981 3.26322 3.30324 3.31398 3.31938 3.32589 3.34282 3.35336 3.35642 3.37667 3.46644 3.61311 3.67724 3.70604 3.70733 3.71803 3.72583 3.73351 3.75585 3.77447 3.79529 3.80606 3.81250 3.81788 3.83425 3.83640 3.87684 3.90399 3.90825 3.91915 3.92154 3.93706 3.94165 3.94498 3.94958 3.95426 3.96833 3.97460 4.08639 4.23817 4.25791 4.38316 4.63873 4.65277 4.99751 5.00329 5.01360 5.02440 5.03434 5.03927 5.05970 5.06994 5.12067 5.36486 5.38995 5.40779 5.43428 5.44857 5.45318 5.47629 5.52467 5.54603 5.63010 5.65428 5.66426 5.66777 5.68031 5.72313 5.74122 5.76769 5.78881 6.31142 6.32662 6.34973 6.39452 6.43021 6.44655 6.50074 6.60789 6.61981 14.54395 49.88921 49.90201 49.90747 49.91635 49.92164 49.93738 49.94461 49.95577 49.97829 66.82582 66.83473 66.85673 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.906035 -0.415417 -0.365129 -0.418803 -0.895720 0.557682 0.600038 0.407792 0.400432 0.364971 -0.797273 0.428932 -0.782568 0.422125 0.378434 0.358128 -0.785299 0.374025 -0.739377 0.347855 -0.730819 0.365505 -0.679656 0.293644 0.395255 -0.746708 0.351903 0.406608 -0.702390 0.368813 0.330978 -0.00000 -1.24559219e+00 1.84971413e+00 -2.23195457e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1660 4.7015 -5.6731 8.0194 -104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677 -20.3126 18.0209 2.2918 7.9891 17.9256 -25.8677 -19.7901 69.9826 -40.7725 26.4656 36.5513 -80.0047 -13.0821 -4.2975 -17.8235 6.6470 -2234.3339 -1154.6505 -761.8103 57.6367 236.4958 85.3430 -301.9011 89.6515 -112.0642 -590.6385 -418.5312 -348.1502 -38.9635 20.0894 -13.0655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0429775 4.356E-9 1.398E-5 0.3787323,-26.9702015,26.5914692,4.56526,3.7988171,5.9506798 C01 [X(B1F3H18O9)] -0.5981456 -0.1266712 3.095277 -0.000013360 0.000012118 0.000002093 0.000012548 0.000001054 -0.000009614 0.000002478 -0.000014307 0.000008623 0.000002058 0.000015821 -0.000003872 -0.000002368 -0.000005177 -0.000016005 -0.000001224 -0.000000820 0.000006569 0.000006751 -0.000011565 0.000015151 0.000005900 0.000015007 -0.000000155 0.000004416 -0.000001189 0.000010068 -0.000003954 -0.000006897 0.000014449 -0.000026941 0.000001402 -0.000016358 0.000041531 0.000022274 0.000006985 -0.000018365 -0.000005168 -0.000007009 -0.000000459 -0.000000155 0.000019121 -0.000011713 -0.000023404 -0.000015906 -0.000000183 0.000000296 0.000004973 -0.000017066 0.000005500 0.000002887 -0.000007701 0.000000536 -0.000003757 0.000045306 -0.000034587 0.000005257 -0.000013655 0.000019640 -0.000000522 -0.000006914 0.000006471 -0.000012375 0.000006125 0.000002114 0.000001121 -0.000001731 0.000004460 0.000002378 -0.000005630 -0.000002191 -0.000002213 0.000010007 0.000001388 -0.000022076 0.000012713 -0.000019363 0.000055800 0.000000246 0.000003501 -0.000009023 -0.000018648 0.000011637 -0.000020496 0.000006014 -0.000017536 -0.000008603 0.000002711 0.000006405 0.000002042 -0.000008892 0.000012732 -0.000009533 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8425,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 9Agua-BF3 CONF77 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8424,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; Optimization 9Agua-BF3 CONF77 water 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 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 17 18 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 21 12 15 17 14 16 23 18 19 20 28 22 26 24 25 26 27 28 30 31 1.4129 1.3947 1.4079 1.4962 1.0157 1.0457 1.5713 1.472 0.9797 1.8332 0.982 1.8188 0.9751 0.99 0.9796 1.7434 0.9918 0.966 1.7346 0.9779 1.8668 0.9654 1.8066 0.978 1.8508 0.9695 0.9821 1.7954 0.9652 0.9813 0.9655 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 18 18 20 9 9 10 14 14 24 22 22 22 25 25 27 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 18 20 28 20 28 28 10 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.9063 108.9495 110.66 111.3743 108.4391 107.4897 114.4469 115.5834 109.3877 108.2087 102.2119 104.2299 102.5731 114.462 106.702 105.9397 104.0908 93.1489 103.8767 105.6891 128.7917 118.0841 84.6293 114.3059 104.803 91.7394 103.7371 95.5807 100.843 103.4137 87.611 125.4462 105.9368 118.4437 112.1752 106.0972 121.8038 120.9584 106.1356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 17 11 13 17 21 23 19 5 5 19 17 11 13 17 21 23 19 6 7 8 9 12 14 18 22 25 28 6 7 8 9 12 14 18 22 25 28 13 11 29 21 17 23 19 26 26 26 13 11 29 21 17 23 19 26 26 26 8 8 1 1 2 1 1 1 1 1 8 8 1 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3859 182.0179 175.2646 174.036 171.0972 166.4232 168.4721 173.2241 179.3128 178.373 182.6018 189.8287 187.5117 187.6195 189.9589 181.5987 186.9927 184.575 172.6437 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 9 12 12 12 12 12 18 18 8 8 8 18 18 18 20 20 20 18 18 20 20 28 28 9 9 9 10 10 10 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 19 19 19 19 19 19 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 8 20 28 8 20 28 10 22 10 22 22 25 27 22 25 27 22 25 27 30 31 30 31 30 31 25 27 28 25 27 28 22 27 28 22 27 28 54.57 -73.8879 -66.0471 165.4951 173.4312 44.9734 112.843 3.0925 -18.6871 -128.4376 -18.9723 96.064 110.6149 -134.3488 22.5302 -82.1595 128.442 23.7523 11.4642 -92.4673 -109.1353 146.9332 -118.5041 125.3753 9.9774 -13.2406 -129.3612 115.2409 1.4235 -102.454 97.1073 -6.7702 89.2613 -2.9639 -136.7954 -12.2458 -104.471 121.6975 -129.6835 138.0913 4.2598 -113.2144 104.536 9.6668 -132.5828 156.3514 14.1019 123.4365 -111.4787 11.4113 19.2184 144.3032 -92.8068 -20.3313 -149.9276 85.1865 -117.3647 113.0389 -11.847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00079 0.00108 0.00130 0.00175 0.00251 0.00268 0.00282 0.00325 0.00412 0.00438 0.00508 0.00535 0.00615 0.00637 0.00665 0.00718 0.00731 0.00779 0.00896 0.00936 0.00995 0.01030 0.01085 0.01136 0.01188 0.01212 0.01354 0.01415 0.01426 0.01541 0.01580 0.01732 0.01832 0.01875 0.01954 0.02150 0.02244 0.02466 0.02628 0.02826 0.03267 0.03380 0.03830 0.03870 0.04000 0.04437 0.04664 0.05464 0.06076 0.06732 0.06990 0.07258 0.07780 0.08320 0.09178 0.09598 0.10976 0.14228 0.16102 0.17758 0.19036 0.23099 0.27324 0.29090 0.32041 0.34307 0.35840 0.39613 0.42450 0.42835 0.43461 0.44253 0.45670 0.46295 0.46656 0.47527 0.47865 0.48672 0.49974 0.50526 0.52400 0.52634 0.52671 0.52767 0.63198 0.85360 Angle between quadratic step and forces= 71.20 degrees. 1 2 3 0.00133994 0.00000775 0.00000000 0.00000568 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.67005 2.63553 2.66047 2.82739 1.91943 1.97607 2.96940 2.78177 1.85144 3.46427 1.85564 3.43701 1.84271 1.87076 1.85118 3.29446 1.87422 1.82552 3.27790 1.84802 3.52768 1.82434 3.41405 1.84809 3.49744 1.83211 1.85596 3.39274 1.82388 1.85445 1.82445 1.83381 1.91823 1.90153 1.93138 1.94385 1.89262 1.87605 1.99748 2.01731 1.90918 1.88860 1.78393 1.81915 1.79024 1.99774 1.86230 1.84900 1.81673 1.62575 1.81299 1.84462 2.24784 2.06096 1.47706 1.99501 1.82916 1.60115 1.81055 1.66820 1.76004 1.80491 1.52910 2.18945 1.84895 2.06723 1.95783 1.85175 2.12588 2.11112 1.85242 3.06725 3.14833 3.17681 3.05894 3.03750 2.98621 2.90463 2.94039 3.02333 3.12960 3.11320 3.18700 3.31314 3.27270 3.27458 3.31541 3.16950 3.26364 3.22144 3.01320 0.95243 -1.28959 -1.15274 2.88843 3.02695 0.78493 1.96948 0.05397 -0.32615 -2.24166 -0.33113 1.67663 1.93059 -2.34483 0.39323 -1.43395 2.24174 0.41456 0.20009 -1.61386 -1.90477 2.56447 -2.06829 2.18821 0.17414 -0.23109 -2.25778 2.01133 0.02484 -1.78816 1.69484 -0.11816 1.55790 -0.05173 -2.38753 -0.21373 -1.82336 2.12402 -2.26340 2.41015 0.07435 -1.97596 1.82450 0.16872 -2.31401 2.72885 0.24612 2.15437 -1.94567 0.19916 0.33542 2.51857 -1.61978 -0.35485 -2.61673 1.48678 -2.04840 1.97290 -0.20677 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00002 0.00008 -0.00002 0.00009 0.00018 -0.00031 0.00007 -0.00094 -0.00006 0.00061 -0.00003 -0.00012 -0.00007 0.00090 0.00005 -0.00001 -0.00077 -0.00005 -0.00058 -0.00001 0.00099 -0.00002 -0.00002 -0.00002 -0.00004 0.00094 -0.00003 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00011 0.00014 -0.00028 0.00033 -0.00011 0.00043 -0.00004 -0.00008 -0.00029 -0.00044 0.00001 0.00002 0.00015 0.00034 0.00150 0.00006 -0.00107 0.00655 -0.00047 -0.00376 0.00010 -0.00064 -0.00003 0.00036 -0.00080 -0.00011 -0.00070 0.00084 0.00052 -0.00075 -0.00009 0.00016 -0.00120 -0.00107 -0.00002 0.00020 0.00038 -0.00018 0.00003 -0.00052 0.00050 -0.00090 0.00014 0.00012 0.00152 -0.00033 -0.00013 0.00065 -0.00029 -0.00068 -0.00035 0.00088 0.00016 -0.00092 -0.00057 0.00082 0.00094 0.00088 0.00100 0.00089 0.00100 -0.00095 -0.00106 -0.00090 -0.00101 0.00005 -0.00040 0.00025 -0.00020 0.00053 0.00027 0.00052 0.00026 0.00077 0.00086 0.00141 0.00149 0.00072 -0.00376 -0.00039 0.00064 -0.00383 -0.00047 -0.00001 0.00015 0.00044 0.00060 0.00082 0.00124 0.00185 -0.00058 -0.00016 0.00045 -0.00721 -0.00679 -0.00618 -0.00299 0.00064 0.00521 0.00884 -0.00317 0.00046 0.00097 -0.00023 0.00117 0.00097 -0.00023 0.00117 -0.00105 -0.00142 -0.00064 -0.00131 -0.00168 -0.00090 -0.00008 -0.00003 0.00002 0.00008 -0.00002 0.00009 0.00018 -0.00031 0.00007 -0.00094 -0.00006 0.00061 -0.00003 -0.00012 -0.00007 0.00090 0.00005 -0.00001 -0.00077 -0.00005 -0.00058 -0.00001 0.00098 -0.00002 -0.00002 -0.00002 -0.00004 0.00094 -0.00003 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00011 0.00014 -0.00028 0.00033 -0.00011 0.00043 -0.00004 -0.00008 -0.00029 -0.00044 0.00001 0.00002 0.00015 0.00034 0.00150 0.00004 -0.00107 0.00655 -0.00047 -0.00376 0.00010 -0.00064 -0.00003 0.00036 -0.00080 -0.00011 -0.00070 0.00084 0.00051 -0.00075 -0.00009 0.00016 -0.00120 -0.00107 -0.00002 0.00020 0.00038 -0.00018 0.00003 -0.00052 0.00050 -0.00090 0.00014 0.00012 0.00151 -0.00033 -0.00013 0.00065 -0.00029 -0.00068 -0.00035 0.00088 0.00016 -0.00092 -0.00057 0.00082 0.00094 0.00088 0.00100 0.00089 0.00100 -0.00095 -0.00106 -0.00090 -0.00101 0.00005 -0.00040 0.00025 -0.00020 0.00053 0.00027 0.00052 0.00027 0.00077 0.00086 0.00141 0.00149 0.00072 -0.00376 -0.00039 0.00065 -0.00384 -0.00047 -0.00001 0.00015 0.00044 0.00060 0.00082 0.00124 0.00185 -0.00058 -0.00016 0.00045 -0.00720 -0.00678 -0.00617 -0.00299 0.00063 0.00522 0.00884 -0.00317 0.00046 0.00097 -0.00023 0.00117 0.00097 -0.00023 0.00117 -0.00105 -0.00142 -0.00064 -0.00131 -0.00168 -0.00090 2.66997 2.63550 2.66048 2.82747 1.91941 1.97615 2.96958 2.78145 1.85151 3.46333 1.85558 3.43762 1.84268 1.87065 1.85111 3.29536 1.87427 1.82551 3.27713 1.84797 3.52710 1.82434 3.41503 1.84807 3.49742 1.83209 1.85592 3.39369 1.82386 1.85440 1.82446 1.83384 1.91824 1.90152 1.93136 1.94383 1.89251 1.87619 1.99720 2.01764 1.90906 1.88902 1.78389 1.81908 1.78995 1.99730 1.86231 1.84902 1.81688 1.62609 1.81449 1.84466 2.24677 2.06751 1.47659 1.99126 1.82926 1.60052 1.81053 1.66855 1.75925 1.80480 1.52840 2.19029 1.84946 2.06648 1.95773 1.85190 2.12467 2.11005 1.85240 3.06745 3.14871 3.17663 3.05897 3.03699 2.98671 2.90373 2.94054 3.02345 3.13111 3.11287 3.18688 3.31379 3.27241 3.27390 3.31506 3.17038 3.26379 3.22052 3.01263 0.95325 -1.28865 -1.15186 2.88943 3.02784 0.78594 1.96853 0.05291 -0.32705 -2.24267 -0.33108 1.67624 1.93084 -2.34502 0.39376 -1.43368 2.24226 0.41482 0.20086 -1.61300 -1.90336 2.56596 -2.06756 2.18445 0.17375 -0.23044 -2.26162 2.01087 0.02483 -1.78801 1.69528 -0.11756 1.55872 -0.05049 -2.38568 -0.21431 -1.82352 2.12447 -2.27061 2.40337 0.06818 -1.97896 1.82513 0.17393 -2.30516 2.72568 0.24658 2.15534 -1.94590 0.20034 0.33640 2.51834 -1.61861 -0.35590 -2.61815 1.48615 -2.04971 1.97122 -0.20767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.008764 0.001340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281437e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.9646562136 31 31 31 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) -0.0346224549 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412932 0.000000 1.394660 2.298552 0.000000 1.407858 2.295728 2.314814 0.000000 1.496189 2.393051 2.345991 2.342382 0.000000 2.127941 2.649153 2.677824 3.255599 1.015720 0.000000 2.164086 2.815937 3.280690 2.553758 1.045689 1.682355 0.000000 3.989227 3.262351 5.319725 3.986018 4.081011 4.401309 3.507507 0.000000 5.107033 4.807846 6.187061 5.736143 4.136140 3.792527 3.527877 3.614298 0.000000 4.680682 4.440882 5.319350 5.766223 3.698758 2.868713 3.671575 4.819574 2.272687 0.000000 3.426062 3.838454 4.663977 3.382946 2.517216 3.029912 1.472048 3.153529 3.156458 4.164953 0.000000 3.968541 4.112250 5.211417 4.143857 2.992226 3.216982 2.014372 2.969853 2.223464 3.587191 0.989965 0.000000 3.456941 3.546060 3.716806 4.728860 2.585143 1.571338 3.080909 5.166332 3.705815 1.899562 4.176676 4.032519 0.000000 3.409445 3.153603 3.615122 4.761745 2.943468 2.032549 3.504338 4.994193 3.983964 2.189762 4.624711 4.458255 0.991792 0.000000 3.368682 3.610236 4.710703 3.058421 2.880563 3.523859 1.933030 2.500611 3.596773 4.746747 0.979604 1.554484 4.740776 5.022684 0.000000 3.978503 4.233490 3.930064 5.268895 3.132281 2.158573 3.755657 6.109864 4.534209 2.567448 4.915715 4.838979 0.966022 1.570844 5.537533 0.000000 5.169582 4.909778 6.379141 5.561624 4.268117 4.154511 3.474568 3.152213 0.981962 3.183502 2.724969 1.743353 4.390749 4.672616 3.030510 5.248706 0.000000 4.933778 4.455694 6.199194 5.279217 4.299810 4.259261 3.554220 2.306944 1.545375 3.490814 2.891732 2.045221 4.572722 4.663065 2.895802 5.500245 0.977932 0.000000 4.572105 3.703668 5.845743 4.790384 4.530897 4.647564 3.984258 0.979741 3.187349 4.470658 3.634002 3.191340 5.125258 4.895608 3.170372 6.089618 2.826477 1.866765 0.000000 5.413872 4.490474 6.685405 5.508764 5.460103 5.609294 4.886606 1.550301 3.890823 5.318962 4.406100 3.959881 6.067213 5.799376 3.848362 7.031450 3.441342 2.472574 0.965400 0.000000 5.333882 4.936182 6.100715 6.324592 4.407075 3.682287 4.209757 4.718604 1.818786 0.975120 4.420750 3.669831 2.851022 2.997879 4.931329 3.532103 2.793099 3.091274 4.201732 4.946813 0.000000 5.172253 4.528352 5.970881 6.168653 4.496860 3.827089 4.342952 4.243489 2.091024 1.536291 4.599055 3.872079 3.075062 2.912447 4.931821 3.849765 2.939189 2.916971 3.632285 4.333009 0.977967 0.000000 3.734626 2.858027 3.941041 5.013786 3.896240 3.275556 4.419144 4.760982 4.687593 3.315004 5.447461 5.262247 2.709281 1.734591 5.559277 3.235521 5.280944 4.954921 4.579077 5.340802 3.776057 3.222794 0.000000 2.937633 1.967822 3.184882 4.162943 3.392499 2.993450 3.962062 4.307884 4.848485 3.763274 5.050141 5.015367 2.919240 2.067809 5.051709 3.499048 5.292516 4.894262 4.310861 5.084337 4.267175 3.731862 0.969509 0.000000 4.080161 3.051890 4.567896 5.240478 4.129907 3.549086 4.430900 4.198849 4.079522 3.030339 5.227861 4.898231 3.005097 2.148103 5.292865 3.701032 4.657173 4.254499 3.856506 4.567356 3.253631 2.524212 0.982131 1.531765 0.000000 4.998646 3.926048 5.843842 5.890224 4.850925 4.396951 4.758222 3.484974 3.217018 3.128108 5.052121 4.465213 3.989317 3.434268 5.033443 4.833300 3.680723 3.131293 2.782996 3.317538 2.811202 1.850766 2.771368 3.107183 1.795363 0.000000 5.848189 4.680650 6.660489 6.699681 5.793697 5.348043 5.696141 4.027142 3.941913 3.942170 5.922258 5.304057 4.876518 4.261616 5.838599 5.675559 4.360147 3.754044 3.227867 3.515384 3.506294 2.535494 3.374500 3.763328 2.409464 0.965157 0.000000 4.673947 3.601515 5.693650 5.369342 4.582180 4.322733 4.340406 2.538041 2.996883 3.471054 4.455147 3.897581 4.260495 3.811200 4.299945 5.180898 3.206241 2.473341 1.806637 2.373127 3.163596 2.320718 3.246691 3.306083 2.348687 0.981333 1.555560 0.000000 3.489891 3.300915 4.825491 2.862960 3.773915 4.475610 3.174593 1.833215 4.725909 5.800821 2.788046 3.173649 5.686005 5.667357 1.842178 6.528391 4.158214 3.595987 2.805529 3.218906 5.925664 5.630477 5.659499 4.980440 5.365212 5.091495 5.732169 4.221754 0.000000 4.297047 4.148697 5.574738 3.450951 4.646693 5.400930 4.027354 2.481590 5.503355 6.727081 3.483160 3.893860 6.644267 6.630286 2.505512 7.477685 4.836652 4.266276 3.414930 3.597241 6.806949 6.506058 6.570679 5.868512 6.260408 5.899320 6.466631 4.986808 0.965455 0.000000 2.774226 2.764744 4.028668 1.967529 3.332688 4.133079 2.954851 2.476416 5.165634 5.890944 2.981671 3.552164 5.458641 5.418754 2.166436 6.227857 4.728565 4.228203 3.430269 3.945827 6.162640 5.877973 5.413847 4.631710 5.285277 5.338711 6.029988 4.563699 0.970410 1.547431 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1561,-.5156,-.0635;1.3008,-.4951,-1.188;2.9181,-1.6836,-.0677;2.9734,.6304,-.0899;1.3625,-.4728,1.2042;.6574,-1.1996,1.2834;.9353,.4524,1.4385;-.4978,2.2264,-1.2265;-2.5762,.7808,1.3529;-2.1981,-1.4602,1.3709;.3893,1.7795,1.7665;-.5973,1.7331,1.7004;-.4851,-2.2782,1.3032;-.5762,-2.5138,.3441;.6579,2.312,.9893;-.2575,-3.0934,1.7689;-2.2969,1.7213,1.3121;-2.1357,1.8807,.3608;-1.4384,1.9912,-1.3673;-1.7914,2.6688,-1.9574;-3.0158,-.9733,1.1582;-2.9959,-.9009,.1831;-.6986,-2.5277,-1.3861;.116,-2.0259,-1.5423;-1.4068,-1.8619,-1.5266;-2.6048,-.526,-1.5866;-3.2433,-.5133,-2.3103;-2.1758,.3565,-1.5867;1.1775,2.7698,-.7177;1.5225,3.6408,-.9508;1.9326,2.1615,-.7559; 0.5309522 0.4132732 0.3290501 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= 394 RedAO= T EigKep= 1.82D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04297745402 -1013.04297745 1 1.009733826746e+03 -4.592453954457e+03 1.473734871858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 1.13D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D+00 1.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.48D-02 1.67D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.91D-05 8.45D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-07 3.30D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 8.26D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-13 3.22D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.07D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.168 1.164 119.866 -0.008 -1.713 112.643 110.078 0.925 112.716 0.861 -2.967 105.557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11237.100S Fri Sep 30 02:39:42 2022 -24.65570 -24.65195 -24.64913 -19.16472 -19.14261 -19.14057 -19.13468 -19.13325 -19.12802 -19.12266 -19.11579 -19.11446 -6.87195 -1.21026 -1.16729 -1.16365 -1.06468 -1.03467 -1.03160 -1.02479 -1.01682 -1.01637 -1.00852 -1.00289 -0.99326 -0.59504 -0.58378 -0.55398 -0.54824 -0.54491 -0.54242 -0.54122 -0.53191 -0.52809 -0.52479 -0.52035 -0.51085 -0.50258 -0.44722 -0.44313 -0.43087 -0.42580 -0.42012 -0.41629 -0.41142 -0.40670 -0.40170 -0.39664 -0.39603 -0.38518 -0.37946 -0.37364 -0.36810 -0.34105 -0.33918 -0.33440 -0.33078 -0.32859 -0.32358 -0.31795 -0.31443 -0.00534 0.01928 0.02343 0.03306 0.05544 0.06457 0.07081 0.08023 0.08884 0.10228 0.10938 0.11397 0.12002 0.12862 0.13309 0.14066 0.14650 0.15302 0.16038 0.16226 0.16966 0.17500 0.18308 0.18417 0.18763 0.19800 0.19925 0.20369 0.20889 0.21219 0.22060 0.22593 0.23193 0.23360 0.23931 0.24507 0.24725 0.25084 0.25253 0.25879 0.26314 0.26452 0.27470 0.27939 0.28071 0.28361 0.28919 0.29171 0.29540 0.30156 0.30842 0.31380 0.31479 0.31632 0.32966 0.33716 0.34488 0.35585 0.35773 0.36979 0.38160 0.39259 0.40825 0.41076 0.41944 0.44386 0.45355 0.46251 0.46657 0.48163 0.49646 0.50178 0.50888 0.51490 0.52509 0.53520 0.54608 0.55060 0.55452 0.56429 0.57181 0.57509 0.58262 0.59337 0.60998 0.62003 0.62934 0.63612 0.64544 0.66220 0.67010 0.68596 0.69512 0.71715 0.75379 0.77719 0.92903 0.93909 0.95544 0.96533 0.97029 0.98224 0.98967 0.99675 1.00454 1.01880 1.02553 1.03403 1.04021 1.05097 1.05801 1.06212 1.06284 1.07044 1.07630 1.08647 1.09339 1.11051 1.11393 1.12065 1.13197 1.13413 1.14456 1.15664 1.17990 1.22653 1.25060 1.26094 1.26669 1.28667 1.29283 1.30668 1.31473 1.31766 1.32284 1.33599 1.33728 1.34648 1.35864 1.37021 1.38090 1.38665 1.39238 1.40209 1.40961 1.41314 1.41811 1.42950 1.44436 1.45614 1.46129 1.48699 1.49147 1.49600 1.50938 1.52190 1.53890 1.55140 1.56415 1.57640 1.58041 1.58451 1.60068 1.60757 1.61521 1.63846 1.64770 1.66119 1.66961 1.67659 1.69733 1.71619 1.73410 1.75435 1.75688 1.78968 1.80003 1.81818 1.83686 1.84773 1.88052 1.98175 1.99869 2.02583 2.03103 2.04197 2.05231 2.05882 2.12140 2.16887 2.19486 2.20489 2.22616 2.25205 2.27637 2.28274 2.32388 2.33588 2.34935 2.35463 2.38095 2.38819 2.41400 2.42123 2.45200 2.47918 2.54078 2.55029 2.58868 2.62568 2.66900 2.68952 2.70325 2.70920 2.71511 2.72528 2.74481 2.77016 2.78561 2.80033 2.83455 2.85619 2.87605 2.92135 3.07897 3.08377 3.09503 3.09872 3.10961 3.11080 3.12083 3.13145 3.13441 3.14492 3.15255 3.16244 3.17498 3.18607 3.19284 3.21715 3.23981 3.26322 3.30324 3.31398 3.31938 3.32589 3.34282 3.35336 3.35642 3.37667 3.46644 3.61311 3.67724 3.70604 3.70733 3.71803 3.72583 3.73351 3.75585 3.77447 3.79529 3.80606 3.81250 3.81788 3.83425 3.83640 3.87684 3.90399 3.90825 3.91915 3.92154 3.93706 3.94165 3.94498 3.94958 3.95426 3.96833 3.97460 4.08639 4.23817 4.25791 4.38316 4.63873 4.65277 4.99751 5.00329 5.01360 5.02440 5.03434 5.03927 5.05970 5.06994 5.12067 5.36486 5.38995 5.40779 5.43428 5.44857 5.45318 5.47629 5.52467 5.54603 5.63010 5.65428 5.66426 5.66777 5.68031 5.72313 5.74122 5.76769 5.78881 6.31142 6.32662 6.34973 6.39452 6.43021 6.44655 6.50074 6.60789 6.61981 14.54395 49.88921 49.90201 49.90747 49.91635 49.92165 49.93739 49.94461 49.95577 49.97829 66.82582 66.83473 66.85673 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.906034 -0.415417 -0.365129 -0.418802 -0.895719 0.557682 0.600038 0.407792 0.400432 0.364971 -0.797273 0.428932 -0.782568 0.422125 0.378434 0.358128 -0.785299 0.374025 -0.739377 0.347855 -0.730819 0.365505 -0.679656 0.293644 0.395255 -0.746708 0.351903 0.406608 -0.702390 0.368813 0.330978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.906034 -0.415417 -0.365129 -0.418802 0.262001 0.010093 -0.002314 -0.010842 0.016270 -0.000343 0.009244 0.011804 -0.002599 0.00000 -1.24559213e+00 1.84971444e+00 -2.23195418e+00 1.17168038e+02 1.16430749e+00 1.19866393e+02 -7.75660430e-03 -1.71285596e+00 1.12642819e+02 -11.1582 -0.0005 0.0004 0.0005 8.5922 18.6798 26.7357 47.3778 50.1753 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0821 47.0072 50.1298 56.7029 66.0740 68.1040 83.0936 92.3116 99.7271 103.8439 129.7551 145.3984 154.0618 165.9632 170.9501 179.2839 190.7001 201.3515 209.1896 223.3917 224.6077 230.5644 232.5111 238.4713 245.9331 259.2722 283.2973 330.9184 339.0938 370.4260 377.5972 404.4525 425.5951 435.3852 458.0355 473.0905 488.9721 498.6086 508.1387 513.3354 526.5155 548.8098 564.8499 573.0444 625.0653 650.2504 712.6763 730.7539 734.5933 742.2665 755.8650 811.5589 845.3813 903.8578 931.6900 991.8815 1017.1392 1035.7395 1160.3357 1347.2235 1600.0269 1603.1202 1609.8186 1618.7335 1645.4256 1650.9760 1655.3363 1680.4329 1741.7131 2257.7298 2811.3755 3259.7485 3291.6251 3446.3000 3448.4561 3482.2022 3502.5434 3527.8130 3556.3593 3562.8384 3616.6786 3716.1590 3746.3885 3817.7756 3830.3298 3834.0507 3838.8169 8.6702 9.4810 7.1419 6.6449 7.1436 6.4349 7.0922 7.3272 7.7773 8.3604 4.1099 6.8184 4.0165 3.9682 2.3221 2.3769 4.0306 3.3084 4.8306 2.8666 2.1968 2.3465 1.8108 3.4849 5.2821 5.5268 7.2579 1.0813 2.8258 1.7815 4.0409 1.0924 1.1678 1.1209 1.0868 1.0884 1.7929 4.6706 5.4879 1.9315 1.1706 1.0623 1.0427 1.0509 1.0353 1.0542 1.0660 1.0575 1.6054 2.0544 1.1104 1.0693 1.0571 1.0688 7.8695 8.0465 1.1024 5.5760 1.1088 1.1105 1.0733 1.0772 1.0797 1.0785 1.0741 1.0733 1.0685 1.0654 1.0567 1.1234 1.0742 1.0672 1.0675 1.0636 1.0625 1.0635 1.0632 1.0661 1.0579 1.0686 1.0741 1.0524 1.0661 1.0665 1.0680 1.0679 1.0766 0.0035 0.0123 0.0106 0.0126 0.0184 0.0176 0.0289 0.0368 0.0456 0.0531 0.0408 0.0849 0.0562 0.0644 0.0400 0.0450 0.0864 0.0790 0.1245 0.0843 0.0653 0.0735 0.0577 0.1168 0.1882 0.2189 0.3432 0.0698 0.1914 0.1440 0.3395 0.1053 0.1246 0.1252 0.1343 0.1435 0.2526 0.6841 0.8349 0.2999 0.1912 0.1885 0.1960 0.2033 0.2383 0.2626 0.3190 0.3327 0.5104 0.6669 0.3738 0.4149 0.4451 0.5145 4.0248 4.6642 0.6720 3.5243 0.8796 1.1875 1.6189 1.6311 1.6485 1.6651 1.7133 1.7237 1.7251 1.7725 1.8887 3.3740 5.0024 6.6811 6.8149 7.4429 7.4441 7.5980 7.6845 7.8172 7.8836 7.9922 8.2776 8.5627 8.8159 9.1587 9.2322 9.2493 9.3472 9.0770 0.4704 0.2801 1.6968 3.2606 5.8975 1.4665 0.8895 7.3159 1.9380 22.7160 14.4229 39.4989 1.9870 45.6889 28.0004 66.1731 13.4793 73.6770 122.5127 150.6944 142.2609 79.8529 82.4199 40.1371 15.3400 10.0565 57.8048 18.2093 177.8929 232.5529 66.6389 310.4894 147.5235 70.7722 22.8116 31.9894 50.1071 66.1097 48.4825 140.0892 171.1444 36.4595 234.8161 38.1360 431.5569 340.3685 170.4335 85.6301 131.6147 307.5198 118.8371 236.4871 257.3249 619.9187 578.9030 74.1296 602.3195 454.5304 46.2704 232.1442 162.9599 134.1860 14.6841 210.4060 143.4694 50.4100 114.5168 132.5693 3725.1621 2212.9854 1264.8299 1301.4407 36.4157 2046.3688 1078.8154 212.4972 1160.9249 607.7710 756.7008 724.5150 234.0143 355.7081 141.8756 102.4085 176.5929 249.6338 0.14 -0.04 0.07 0.25 -0.16 -0.02 0.24 0.02 0.20 0.05 0.02 0.09 0.02 -0.04 -0.01 0.00 -0.03 -0.06 0.01 -0.03 -0.05 -0.18 -0.01 -0.03 -0.03 -0.01 0.07 -0.04 -0.01 -0.02 0.01 -0.02 -0.11 0.01 -0.02 -0.04 -0.03 0.00 -0.10 -0.06 0.06 -0.12 -0.04 -0.07 -0.16 -0.06 -0.03 -0.15 -0.02 -0.01 0.09 -0.10 0.03 0.09 -0.21 0.07 0.04 -0.20 0.11 0.08 -0.05 -0.00 0.04 -0.11 0.03 0.04 -0.09 0.19 -0.11 -0.08 0.20 -0.07 -0.10 0.18 -0.07 -0.20 0.09 0.02 -0.21 0.06 0.03 -0.23 0.10 0.02 -0.09 -0.12 -0.18 -0.10 -0.11 -0.16 -0.06 -0.09 -0.16 0.01 0.04 0.06 -0.02 0.32 0.09 -0.21 -0.10 -0.09 0.21 -0.10 0.17 0.04 0.04 0.08 0.04 0.04 0.06 0.01 0.04 0.03 0.03 -0.15 -0.09 0.00 -0.11 -0.02 0.03 -0.10 0.04 -0.02 0.06 -0.10 -0.02 0.02 -0.10 0.06 0.01 -0.04 0.08 0.09 -0.06 -0.03 -0.01 -0.15 0.08 -0.03 -0.10 -0.02 -0.10 -0.09 -0.02 -0.15 -0.09 0.02 -0.11 -0.08 0.04 -0.08 -0.05 -0.01 -0.14 0.11 -0.09 -0.13 0.11 0.07 0.24 -0.06 0.01 0.36 -0.03 -0.02 0.15 -0.01 -0.21 -0.03 0.09 -0.18 -0.07 0.05 -0.17 -0.05 0.03 0.09 -0.11 -0.13 0.06 -0.08 -0.07 0.13 -0.06 -0.08 0.02 0.03 -0.03 0.06 -0.07 -0.06 0.12 0.09 0.02 -0.06 0.09 -0.04 -0.01 0.00 -0.06 -0.02 0.01 -0.07 0.00 -0.00 -0.01 0.22 -0.14 -0.00 -0.00 -0.01 -0.06 -0.07 -0.01 0.08 -0.01 -0.03 0.09 -0.00 -0.03 0.00 -0.05 0.04 -0.05 -0.08 0.05 -0.05 0.04 0.04 0.15 -0.05 0.03 -0.07 0.04 -0.03 -0.16 0.13 -0.15 -0.16 0.26 -0.22 -0.13 0.26 -0.19 -0.09 -0.10 -0.03 0.14 -0.18 -0.05 0.13 -0.13 0.06 -0.04 -0.15 0.10 -0.05 -0.17 0.02 -0.00 -0.23 -0.04 0.11 -0.22 0.00 0.10 -0.09 -0.12 0.05 0.08 0.11 0.19 0.04 0.11 0.12 0.09 0.13 0.20 -0.05 -0.01 0.00 0.03 -0.01 -0.06 -0.05 -0.01 0.06 -0.05 -0.01 0.07 -0.14 -0.02 -0.06 -0.09 -0.07 -0.07 -0.17 -0.03 -0.07 0.03 0.04 -0.01 -0.02 0.16 0.03 0.20 0.02 0.15 -0.13 -0.00 -0.08 -0.14 0.09 -0.07 0.07 -0.22 -0.12 0.06 -0.18 -0.12 -0.09 -0.00 -0.06 0.17 -0.21 -0.15 -0.15 0.19 -0.05 -0.11 0.13 -0.06 0.04 0.04 -0.03 0.08 -0.05 -0.15 0.23 0.09 0.20 0.17 0.06 0.20 0.06 -0.05 -0.15 0.06 -0.03 -0.11 0.06 -0.03 -0.04 0.08 0.01 0.19 -0.04 0.03 0.30 0.08 0.01 0.15 0.04 0.02 -0.00 0.08 0.02 0.06 0.04 0.01 0.05 -0.02 0.01 -0.05 0.09 -0.03 -0.14 -0.09 -0.04 0.11 0.07 -0.05 -0.07 -0.12 0.15 -0.13 -0.13 0.17 -0.10 -0.06 0.17 -0.13 0.10 -0.08 0.19 -0.09 -0.09 0.15 -0.14 -0.05 0.02 -0.03 0.18 -0.05 -0.03 0.13 0.03 -0.09 0.13 -0.07 -0.02 0.08 -0.07 -0.08 0.18 -0.07 -0.01 0.18 -0.03 -0.09 -0.09 0.16 -0.06 -0.09 0.17 0.09 -0.08 0.26 0.07 -0.11 0.23 -0.17 -0.09 0.01 -0.12 -0.04 0.02 0.08 -0.06 -0.07 0.09 -0.07 -0.08 0.09 -0.06 -0.06 0.09 -0.06 0.05 0.12 0.00 0.02 0.11 -0.07 0.13 0.15 0.03 -0.04 0.15 0.00 -0.15 0.15 0.02 0.04 0.03 -0.02 -0.04 0.04 -0.05 -0.05 0.03 -0.03 -0.01 0.03 -0.03 -0.07 0.03 0.01 -0.04 0.07 -0.03 0.03 -0.04 -0.01 -0.09 0.05 0.19 0.01 -0.13 -0.14 -0.11 -0.01 -0.14 0.04 -0.15 -0.05 -0.12 -0.15 -0.08 -0.14 0.09 -0.04 0.16 0.02 -0.02 0.17 -0.13 -0.03 -0.10 0.14 -0.04 0.14 -0.18 -0.13 -0.11 -0.16 -0.09 -0.10 0.05 0.21 -0.02 0.08 0.22 -0.03 -0.03 -0.20 -0.01 0.04 -0.14 -0.00 -0.10 0.07 0.20 -0.07 0.01 0.15 -0.05 0.12 0.19 0.03 0.19 0.07 0.09 0.16 0.02 0.03 0.19 0.06 0.12 0.06 0.02 0.20 0.07 0.20 0.09 0.02 0.07 -0.10 0.02 0.08 -0.12 -0.09 0.09 -0.08 0.03 0.17 -0.13 0.03 -0.02 -0.09 0.09 0.08 -0.09 0.08 0.06 -0.02 0.13 0.07 0.05 0.11 -0.06 0.23 -0.20 -0.02 0.11 -0.20 -0.06 0.13 0.18 0.02 0.13 0.13 0.00 0.08 -0.12 -0.08 0.05 -0.08 -0.08 0.12 0.15 0.00 0.19 -0.11 -0.12 0.22 -0.19 -0.02 0.15 -0.15 -0.02 0.05 0.09 -0.05 -0.01 0.15 0.06 0.11 -0.18 -0.02 0.09 -0.11 -0.02 -0.12 -0.03 -0.11 -0.10 -0.06 -0.11 -0.09 0.01 -0.05 -0.02 0.11 -0.00 -0.06 0.14 0.04 0.01 0.09 -0.01 0.04 0.06 -0.11 0.09 0.00 -0.27 -0.02 -0.01 -0.10 0.01 -0.01 -0.02 0.03 -0.06 -0.04 -0.08 -0.08 0.11 0.09 -0.08 -0.13 -0.00 0.13 -0.03 0.05 0.08 0.03 -0.02 0.10 -0.02 -0.01 -0.15 0.11 0.00 0.05 0.00 0.26 0.05 -0.13 -0.08 0.09 0.12 -0.08 0.09 0.10 0.20 -0.03 0.03 0.12 -0.00 0.03 -0.07 0.12 0.14 0.27 -0.03 -0.00 -0.10 0.08 0.04 -0.03 0.08 0.05 -0.01 -0.11 0.06 0.03 -0.04 0.12 0.25 0.05 -0.11 0.15 -0.01 -0.12 -0.09 0.09 0.06 -0.12 0.12 0.00 -0.13 0.03 0.00 -0.20 -0.02 -0.23 -0.20 0.01 -0.23 -0.17 -0.04 -0.19 -0.02 -0.03 0.15 -0.09 -0.05 0.00 -0.00 -0.01 0.12 -0.02 0.04 0.04 -0.12 0.02 0.13 0.10 0.12 -0.08 -0.11 0.11 0.04 0.07 -0.07 0.11 0.07 -0.09 0.06 -0.01 -0.09 0.02 0.18 -0.17 0.15 -0.09 0.04 0.08 0.05 0.03 -0.09 -0.05 -0.05 -0.19 -0.05 -0.02 -0.08 0.04 -0.06 -0.00 -0.02 -0.04 -0.00 -0.07 -0.10 -0.23 -0.04 -0.09 -0.02 -0.14 0.06 0.10 -0.05 0.04 0.11 0.16 -0.14 0.24 0.16 -0.17 0.21 0.05 0.04 -0.08 0.03 0.03 -0.08 -0.13 -0.04 -0.00 -0.13 -0.04 -0.02 -0.13 -0.04 -0.04 -0.07 0.00 -0.12 -0.07 0.13 -0.12 0.02 -0.04 -0.03 0.23 -0.03 -0.18 0.24 -0.02 -0.11 0.25 -0.01 0.02 0.06 -0.03 0.05 -0.14 -0.10 0.21 0.03 -0.05 0.03 0.09 -0.06 -0.19 0.24 0.06 0.17 0.18 0.09 0.10 0.15 0.03 0.09 -0.03 0.06 0.00 -0.15 0.03 -0.04 0.02 0.07 0.02 -0.10 0.00 0.03 -0.08 -0.05 -0.02 0.09 0.24 -0.18 0.08 0.21 -0.17 -0.09 -0.00 0.03 -0.04 0.21 -0.16 -0.16 0.03 -0.06 -0.13 0.02 -0.06 -0.02 0.07 -0.03 0.02 0.02 -0.12 -0.05 -0.03 0.05 -0.05 0.01 0.05 -0.04 -0.11 -0.23 -0.02 -0.15 -0.27 -0.01 -0.07 -0.16 0.05 0.02 0.10 -0.05 0.07 0.20 0.04 0.02 0.10 -0.02 -0.03 0.07 0.01 -0.03 0.12 -0.04 -0.06 0.03 0.02 -0.03 0.03 0.01 -0.01 0.03 -0.01 -0.06 0.02 0.05 -0.05 0.03 0.03 -0.02 0.03 0.02 -0.00 0.02 0.01 0.01 -0.04 -0.13 0.16 -0.02 0.03 -0.01 0.02 0.02 0.01 -0.01 0.04 -0.01 -0.17 0.04 -0.00 -0.11 -0.03 -0.01 -0.00 -0.01 -0.03 0.01 0.02 -0.00 -0.18 -0.07 -0.01 0.02 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.09 0.04 0.00 -0.20 0.06 0.08 0.02 0.02 0.01 -0.04 -0.02 0.01 0.00 -0.08 -0.02 -0.01 -0.05 -0.01 -0.02 -0.11 -0.04 -0.10 -0.12 -0.06 -0.13 -0.12 -0.04 -0.13 -0.11 -0.06 0.05 0.32 0.05 0.19 0.40 0.53 0.02 0.28 -0.00 -0.05 -0.07 0.02 -0.12 -0.17 0.05 -0.02 -0.04 0.04 -0.13 -0.03 -0.16 0.02 -0.03 0.05 0.03 -0.03 0.10 -0.01 -0.01 0.01 0.05 -0.01 0.04 -0.01 0.02 0.02 -0.03 0.00 0.00 -0.01 -0.07 -0.06 -0.01 -0.05 -0.04 -0.02 -0.04 0.06 0.08 0.05 0.03 -0.01 -0.02 -0.03 -0.07 -0.08 0.01 0.01 0.01 0.01 0.02 -0.01 0.01 0.06 -0.07 0.05 0.01 -0.10 0.05 -0.02 0.02 0.01 -0.03 0.02 0.01 0.33 0.34 -0.03 0.26 0.53 0.21 0.22 0.23 -0.02 0.00 0.02 0.01 0.13 -0.02 -0.10 0.02 0.01 0.02 -0.05 0.11 -0.03 -0.04 0.08 -0.11 -0.09 0.07 -0.09 -0.04 0.03 -0.01 -0.04 -0.02 -0.01 0.01 0.07 0.01 -0.07 0.05 -0.05 -0.03 0.04 -0.02 -0.02 0.04 0.00 -0.04 0.05 0.01 -0.08 0.02 -0.02 0.04 -0.03 -0.03 0.03 0.02 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 -0.03 0.03 0.01 0.03 -0.00 0.02 0.02 -0.08 -0.05 -0.05 0.05 0.06 0.05 -0.03 -0.02 0.00 0.01 -0.02 -0.10 0.14 -0.03 -0.05 0.28 0.11 0.03 0.02 0.04 -0.04 -0.04 0.04 0.13 -0.01 -0.02 0.10 0.06 0.04 0.08 -0.07 -0.03 -0.11 -0.10 -0.04 -0.14 -0.18 -0.02 -0.20 -0.06 -0.08 0.21 -0.20 0.08 0.34 -0.14 0.50 0.23 -0.20 0.24 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.03 0.04 -0.02 -0.05 0.04 -0.02 0.00 -0.06 -0.04 0.08 -0.19 0.07 0.24 0.04 0.03 -0.07 -0.07 -0.09 -0.08 -0.10 -0.05 -0.13 0.15 -0.05 -0.09 0.12 -0.06 -0.10 -0.08 -0.11 -0.30 0.13 0.00 0.03 -0.16 0.09 -0.09 -0.10 0.09 0.01 -0.06 -0.07 0.08 -0.18 -0.24 0.21 0.05 0.12 0.07 -0.03 0.11 -0.08 0.07 0.03 -0.04 -0.01 -0.02 -0.03 0.13 0.02 0.11 0.04 -0.06 0.37 -0.05 -0.30 0.14 0.03 -0.03 -0.03 -0.03 0.03 -0.03 0.04 0.28 0.01 0.02 0.06 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.04 0.00 -0.02 -0.03 -0.02 0.02 -0.06 0.01 0.01 0.08 0.05 -0.01 0.05 -0.06 0.07 -0.02 0.08 0.00 0.01 0.07 0.01 0.03 0.01 -0.02 0.04 -0.05 -0.02 0.04 -0.05 0.04 0.05 0.11 -0.05 0.03 -0.04 -0.02 0.05 -0.12 0.10 -0.04 -0.13 0.01 0.06 0.09 -0.12 0.24 0.38 0.02 -0.06 0.16 -0.10 -0.13 0.16 -0.02 0.02 0.02 0.00 -0.03 -0.02 0.01 0.06 0.03 0.00 -0.05 -0.10 0.40 -0.24 -0.46 -0.02 -0.04 -0.08 -0.00 0.03 -0.04 0.01 -0.05 -0.33 -0.05 -0.02 -0.06 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.05 0.04 0.07 0.05 -0.10 -0.09 0.11 0.06 -0.04 -0.08 -0.07 0.02 -0.09 -0.09 -0.04 -0.07 0.07 0.03 -0.02 0.00 0.04 -0.05 0.02 0.10 -0.18 0.09 0.11 0.04 -0.09 -0.08 0.08 -0.08 -0.08 0.05 0.04 0.09 -0.03 0.18 0.29 0.12 0.06 -0.05 0.11 0.05 -0.06 0.06 -0.06 -0.01 0.03 -0.00 0.03 0.02 -0.13 -0.05 -0.07 0.01 0.04 -0.45 0.18 0.38 -0.08 0.01 0.04 -0.03 0.03 -0.04 -0.08 -0.06 -0.45 -0.06 -0.00 -0.06 0.00 0.05 0.01 0.00 0.04 0.01 -0.03 0.02 0.07 0.05 0.02 -0.06 0.01 0.10 0.00 0.07 0.07 0.02 -0.08 0.14 -0.02 0.01 -0.03 0.09 0.07 0.04 -0.09 -0.11 0.02 0.04 -0.05 -0.08 -0.15 -0.06 -0.08 -0.15 0.04 -0.09 0.04 0.00 -0.06 0.04 -0.04 -0.11 -0.18 0.10 -0.10 -0.01 0.17 0.01 -0.15 0.19 -0.06 -0.17 0.01 -0.06 0.17 -0.15 0.08 0.42 -0.08 0.07 0.01 -0.06 0.03 0.01 -0.07 -0.00 -0.06 -0.04 -0.03 -0.02 -0.03 0.05 0.01 0.05 0.03 0.01 0.22 -0.03 -0.13 0.07 0.02 0.03 -0.11 -0.09 0.07 -0.17 0.04 0.48 -0.03 0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.03 -0.06 -0.00 0.05 -0.03 -0.05 -0.01 -0.09 -0.02 -0.03 0.04 -0.04 -0.01 -0.03 -0.01 0.03 0.02 0.08 -0.08 0.14 -0.07 -0.07 0.13 0.08 -0.05 0.14 0.10 -0.01 -0.03 0.12 -0.07 -0.01 0.11 -0.09 0.11 -0.04 -0.15 -0.08 0.13 -0.04 -0.04 0.09 -0.11 0.08 0.02 -0.11 -0.03 -0.06 0.09 -0.13 -0.03 0.18 0.10 -0.14 -0.09 0.15 -0.04 -0.08 -0.00 0.05 0.09 -0.01 0.04 0.00 -0.02 0.02 0.02 0.04 0.00 0.06 -0.25 0.14 0.32 0.03 0.01 0.07 -0.05 -0.05 0.04 -0.01 0.09 0.62 -0.01 0.00 0.01 -0.04 -0.02 0.02 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.05 -0.00 0.03 -0.03 -0.04 -0.01 -0.06 -0.07 -0.06 -0.03 -0.07 0.01 -0.10 0.02 -0.04 0.02 -0.07 -0.07 -0.08 0.13 -0.08 -0.11 -0.06 0.07 -0.11 -0.08 -0.01 0.19 0.07 -0.18 0.09 0.17 -0.21 -0.07 -0.02 0.12 0.35 0.05 -0.29 0.08 -0.08 -0.03 0.05 -0.04 -0.03 -0.09 -0.03 0.02 -0.19 0.02 0.13 -0.05 0.16 -0.11 -0.03 0.10 -0.12 -0.06 0.09 0.15 -0.05 0.00 -0.08 -0.05 0.12 0.15 0.06 -0.10 0.14 0.20 -0.29 0.02 0.01 -0.07 0.05 0.10 0.06 -0.07 0.26 0.01 -0.03 0.04 -0.02 0.09 -0.03 -0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.02 0.01 -0.04 0.00 0.04 -0.02 -0.03 -0.01 -0.05 -0.04 -0.03 -0.02 -0.03 -0.00 0.13 0.11 -0.06 -0.05 0.00 0.12 -0.05 0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.04 0.08 0.13 0.08 -0.04 0.09 0.07 -0.04 -0.09 -0.10 -0.08 0.26 0.10 -0.06 -0.01 -0.01 0.08 0.08 -0.08 0.09 0.15 0.02 -0.07 -0.06 0.30 0.38 -0.06 0.02 0.08 -0.05 0.04 0.08 0.07 -0.07 0.04 0.05 -0.05 -0.03 0.05 -0.11 -0.03 -0.05 0.06 -0.09 -0.20 0.17 0.05 -0.02 0.04 -0.09 -0.11 -0.03 -0.08 -0.01 0.10 0.54 -0.08 0.00 -0.03 0.03 -0.00 -0.02 0.00 -0.00 0.01 0.03 0.01 -0.02 0.03 -0.01 -0.03 0.02 -0.00 0.01 0.03 0.01 0.02 0.04 -0.03 0.04 -0.02 0.04 -0.09 -0.05 -0.08 0.01 -0.00 0.03 -0.01 0.01 0.08 0.10 0.02 0.04 0.12 -0.07 -0.07 0.06 -0.05 -0.07 0.06 -0.02 0.00 0.03 -0.12 -0.07 0.07 -0.10 -0.07 -0.01 0.06 -0.14 -0.00 0.00 -0.07 -0.05 -0.30 0.32 0.57 0.03 0.08 -0.03 0.04 0.05 -0.03 -0.03 0.02 -0.06 -0.01 0.01 0.01 0.00 0.07 0.01 0.04 0.01 0.05 0.13 -0.14 -0.03 0.00 0.03 -0.03 0.01 0.01 -0.08 0.16 0.10 0.47 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.03 -0.00 -0.01 0.00 -0.02 -0.00 -0.01 0.02 0.00 -0.04 0.05 -0.04 0.05 -0.01 -0.06 -0.01 0.04 0.05 -0.15 0.06 0.07 -0.11 0.06 0.05 -0.05 0.02 0.00 -0.04 0.07 -0.05 -0.03 0.02 0.06 -0.13 -0.01 0.04 0.03 -0.05 -0.04 0.02 -0.02 -0.02 0.03 0.05 0.02 -0.02 0.06 0.22 0.19 0.02 0.06 -0.07 -0.10 0.03 -0.07 0.05 -0.06 0.02 0.07 -0.10 -0.02 0.08 0.00 0.13 -0.10 0.04 0.11 0.50 -0.32 -0.43 -0.09 0.03 0.02 -0.05 -0.04 0.11 -0.21 -0.08 -0.29 -0.02 0.00 -0.02 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 0.03 0.09 0.00 0.03 0.02 -0.08 0.06 0.00 -0.12 -0.02 -0.03 0.09 -0.02 -0.03 0.05 -0.01 0.01 0.01 0.03 -0.05 0.02 -0.01 -0.07 0.07 -0.09 0.03 0.08 0.02 0.02 -0.02 0.00 0.10 -0.01 0.03 0.04 0.06 0.13 -0.35 -0.44 0.03 -0.02 -0.05 -0.09 -0.05 -0.05 0.03 -0.05 -0.01 0.03 -0.04 -0.01 0.03 -0.03 0.06 -0.10 0.03 0.06 0.35 -0.08 -0.34 0.01 -0.02 0.10 -0.03 0.01 -0.12 0.11 0.11 0.48 -0.02 0.01 -0.03 -0.01 0.04 0.01 0.00 0.04 0.00 -0.03 0.02 0.07 0.03 0.01 -0.05 0.00 0.05 -0.00 0.04 0.04 -0.01 -0.07 0.06 0.01 0.01 -0.03 -0.10 0.03 0.20 0.12 0.09 -0.11 -0.13 -0.05 -0.16 -0.01 -0.07 -0.09 0.04 -0.07 0.01 -0.04 -0.01 -0.01 -0.04 -0.05 -0.08 0.05 -0.21 0.00 0.01 0.07 0.18 0.11 0.10 0.11 0.10 0.02 -0.04 -0.12 -0.19 0.41 0.52 0.03 -0.18 -0.08 0.05 -0.02 -0.07 -0.01 -0.01 0.04 0.00 -0.05 -0.01 0.01 0.03 0.08 -0.01 0.00 0.08 0.14 -0.23 -0.07 -0.06 0.03 -0.05 0.03 0.03 -0.03 0.02 -0.02 -0.19 0.02 0.01 -0.00 0.05 0.04 -0.00 -0.03 0.04 0.06 0.03 0.03 0.04 0.10 -0.01 -0.12 0.03 0.04 0.02 0.04 0.04 -0.05 0.00 0.03 0.02 0.13 0.14 0.05 -0.01 -0.05 -0.01 -0.05 -0.06 -0.06 0.02 0.05 -0.00 0.03 0.03 0.03 -0.15 -0.19 -0.22 -0.11 -0.00 -0.30 0.00 -0.01 -0.05 -0.23 -0.29 -0.37 -0.05 -0.03 0.02 -0.02 0.00 0.03 0.13 0.13 0.02 0.20 0.04 -0.13 -0.01 0.05 0.00 -0.06 0.03 0.00 0.01 0.04 0.24 -0.02 0.04 0.08 -0.04 -0.05 0.08 -0.00 -0.13 -0.02 -0.27 -0.00 0.22 -0.02 -0.13 -0.00 -0.09 -0.04 -0.02 -0.13 0.03 0.17 -0.06 0.00 -0.13 0.02 0.01 -0.01 -0.02 0.00 0.03 0.03 0.02 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.00 -0.01 0.00 -0.17 -0.21 -0.05 0.03 0.00 0.03 -0.01 -0.03 -0.04 -0.04 0.04 0.03 -0.04 0.03 -0.03 -0.05 -0.07 -0.15 0.03 -0.06 -0.17 -0.00 0.05 0.05 -0.09 -0.08 -0.14 0.03 -0.01 -0.06 -0.02 -0.08 -0.08 -0.18 -0.19 -0.00 -0.22 -0.15 0.06 -0.03 0.01 0.08 -0.11 0.10 0.09 0.15 -0.13 0.16 0.16 -0.18 0.04 0.17 -0.14 0.07 -0.06 0.31 -0.05 0.00 0.43 -0.10 0.04 0.27 0.02 0.09 0.04 0.01 0.09 0.01 -0.06 0.10 0.04 0.10 -0.05 0.07 0.03 0.03 0.11 -0.05 -0.13 0.01 0.20 -0.03 0.07 -0.08 0.01 0.02 -0.01 0.03 0.01 -0.02 0.03 0.08 0.10 -0.05 -0.00 0.00 -0.18 -0.11 -0.09 0.00 0.08 0.03 0.35 -0.30 0.02 0.36 -0.20 0.04 0.05 0.02 -0.01 0.02 0.02 -0.01 0.38 -0.21 0.07 0.08 0.03 -0.02 -0.25 -0.08 -0.08 -0.10 -0.10 -0.05 -0.04 -0.02 0.01 -0.05 -0.06 -0.03 0.00 0.08 0.03 -0.03 0.01 0.02 -0.00 -0.03 0.01 -0.01 -0.04 -0.03 -0.00 -0.03 0.00 0.00 0.04 -0.01 0.01 0.08 -0.01 0.02 0.03 0.02 0.05 0.02 -0.02 -0.01 -0.00 -0.20 0.01 -0.00 -0.24 0.00 -0.01 0.01 0.00 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.31 -0.10 0.00 0.00 0.02 0.01 0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.05 0.02 0.00 0.01 0.01 -0.00 0.00 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.30 -0.17 0.01 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.03 -0.03 -0.01 -0.01 -0.00 -0.00 0.04 0.13 -0.04 0.10 -0.06 0.08 -0.02 0.01 0.04 0.52 -0.23 -0.06 -0.40 -0.46 -0.15 -0.01 -0.00 0.02 -0.12 0.01 0.09 0.12 0.07 0.01 0.12 -0.09 -0.01 -0.16 -0.01 -0.11 -0.25 0.04 -0.21 -0.08 0.03 -0.06 0.00 -0.03 0.01 0.01 -0.01 -0.01 -0.06 -0.07 0.12 0.03 -0.05 0.01 0.03 -0.02 0.01 -0.04 0.04 0.02 -0.06 -0.04 0.04 0.04 -0.03 0.03 0.78 0.24 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.03 0.01 -0.01 0.02 -0.00 -0.01 0.13 -0.05 -0.01 0.01 0.00 -0.01 -0.01 0.07 0.13 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.05 -0.04 -0.02 0.01 -0.02 -0.00 0.01 -0.01 -0.07 0.04 0.01 0.03 0.06 -0.07 0.01 0.01 0.01 0.05 -0.07 -0.01 -0.05 -0.03 -0.06 -0.02 0.05 0.04 0.07 0.09 0.05 -0.00 0.17 0.01 0.07 0.13 0.04 0.00 0.01 0.00 0.01 -0.00 -0.02 -0.13 -0.17 0.16 0.00 -0.03 0.00 0.00 -0.06 -0.00 -0.11 -0.02 0.01 -0.06 0.19 -0.05 -0.02 0.02 0.03 0.74 0.00 -0.35 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.17 -0.07 -0.01 0.01 -0.01 0.01 0.06 -0.12 -0.10 0.07 0.05 -0.04 -0.02 0.01 0.01 0.02 -0.08 -0.03 -0.04 0.02 -0.04 -0.00 0.00 -0.01 0.11 -0.04 0.00 -0.06 -0.07 0.05 -0.02 0.04 0.02 -0.06 -0.19 0.03 -0.02 0.04 -0.14 0.08 -0.01 0.16 -0.04 0.25 -0.06 0.07 0.21 0.05 -0.07 0.33 -0.02 -0.01 0.10 -0.08 -0.06 0.00 -0.01 0.10 0.11 -0.17 0.06 -0.10 0.02 0.06 -0.10 0.04 0.06 -0.03 -0.04 0.06 -0.14 -0.01 0.04 0.02 0.08 -0.56 -0.07 0.18 -0.04 -0.00 -0.01 0.02 -0.02 -0.00 0.00 0.01 -0.01 -0.13 -0.04 0.02 -0.02 0.01 0.01 -0.19 0.05 0.01 -0.00 0.02 0.01 -0.05 0.15 0.18 -0.07 -0.05 0.03 0.01 -0.02 -0.00 -0.00 0.15 0.01 0.09 -0.05 0.09 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.03 0.03 0.05 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.02 -0.00 0.03 -0.02 0.03 -0.02 0.01 -0.23 0.26 -0.00 0.00 0.03 -0.01 0.01 0.04 0.01 -0.01 -0.00 0.01 0.01 -0.05 0.02 -0.00 0.01 0.03 0.07 -0.01 0.06 0.05 0.06 -0.19 -0.08 -0.02 0.00 -0.00 -0.01 -0.10 -0.00 -0.02 -0.01 -0.02 0.01 0.37 0.13 -0.05 -0.01 -0.00 0.01 0.08 0.06 0.01 -0.00 0.01 0.00 0.11 -0.24 -0.18 0.15 0.17 0.02 0.01 0.02 -0.00 -0.12 -0.36 0.11 -0.22 0.13 -0.26 -0.03 0.03 -0.01 0.29 -0.07 0.08 -0.21 -0.21 -0.03 0.03 0.00 0.02 0.03 0.00 0.01 -0.02 -0.03 -0.01 -0.02 0.04 -0.01 0.02 -0.00 0.01 -0.05 0.04 -0.10 0.03 0.01 -0.00 -0.00 -0.15 0.18 -0.00 0.00 0.02 0.03 0.02 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.05 -0.03 -0.36 0.05 0.02 0.04 0.03 0.17 0.24 0.28 0.00 -0.00 -0.00 -0.07 -0.00 -0.02 -0.01 -0.01 0.00 0.23 0.12 0.00 -0.00 -0.00 0.01 -0.03 0.06 0.01 -0.01 -0.01 -0.01 -0.13 0.36 0.52 -0.16 -0.15 0.10 0.02 0.01 -0.00 -0.01 -0.11 0.02 -0.02 0.03 -0.10 -0.01 0.01 -0.01 0.15 -0.04 0.04 -0.10 -0.10 0.06 -0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 0.01 -0.00 0.03 0.02 -0.05 0.02 -0.02 -0.07 -0.02 0.00 -0.05 0.01 0.01 -0.00 0.03 -0.01 -0.02 0.03 -0.07 0.11 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.14 0.12 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.09 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.01 0.02 -0.01 0.04 -0.05 0.01 -0.03 0.16 -0.09 -0.10 0.02 0.01 0.93 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 0.01 0.05 -0.00 0.02 -0.00 -0.03 -0.20 0.34 0.04 -0.02 -0.08 0.01 -0.02 -0.07 0.00 -0.00 0.00 0.00 0.02 -0.08 -0.00 0.00 0.02 0.01 0.15 -0.02 0.08 0.04 0.06 0.01 -0.09 -0.14 0.01 0.00 0.00 -0.15 0.13 -0.00 -0.03 -0.01 -0.03 0.31 0.29 0.11 0.01 0.01 -0.00 -0.15 -0.12 -0.01 0.01 -0.00 0.01 -0.09 0.11 -0.13 -0.11 -0.14 -0.07 -0.00 -0.03 0.00 0.14 0.42 -0.11 0.13 -0.09 0.39 -0.01 0.01 -0.01 0.09 -0.01 0.06 -0.07 -0.06 -0.04 -0.01 0.00 -0.00 -0.01 0.00 -0.02 0.00 0.02 0.01 0.01 -0.02 0.01 0.01 0.00 -0.01 0.07 -0.05 0.06 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.11 -0.02 0.34 0.00 0.00 -0.00 0.00 0.01 0.01 0.03 0.01 0.01 -0.21 0.30 -0.04 -0.01 0.00 -0.00 -0.22 -0.24 -0.32 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.34 -0.10 -0.02 0.01 -0.03 -0.01 -0.12 0.30 0.36 -0.15 -0.23 -0.12 -0.01 0.02 0.01 0.08 -0.15 -0.06 0.02 0.01 -0.14 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.07 0.03 0.02 0.02 -0.03 0.10 -0.05 -0.06 -0.02 0.02 0.11 -0.02 -0.05 -0.04 -0.08 -0.02 -0.08 -0.12 -0.04 -0.06 -0.05 0.00 -0.03 0.02 -0.01 -0.01 -0.21 -0.01 0.09 0.23 0.00 0.01 -0.00 0.00 0.01 0.03 0.03 0.01 -0.00 -0.23 0.02 0.02 -0.02 -0.01 -0.02 -0.13 -0.06 -0.04 0.00 -0.01 0.01 0.02 0.20 0.05 0.00 -0.01 -0.01 0.01 0.05 0.04 -0.00 0.00 -0.01 0.10 -0.27 -0.03 -0.02 0.01 -0.01 0.25 -0.32 0.36 0.27 0.27 -0.20 -0.02 -0.02 -0.00 0.03 0.19 -0.04 -0.07 0.01 0.28 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.02 -0.03 -0.03 -0.12 0.12 0.03 0.03 -0.12 -0.14 -0.11 0.24 -0.02 0.16 -0.08 -0.02 -0.01 -0.14 0.20 -0.07 -0.14 0.03 -0.02 -0.19 0.22 0.01 -0.05 0.03 0.00 -0.02 -0.19 0.02 0.07 0.09 0.01 0.02 -0.02 0.01 0.01 0.03 0.01 0.01 -0.02 -0.10 -0.16 0.03 -0.03 -0.08 -0.10 0.08 0.11 0.13 0.01 -0.01 0.00 0.02 0.18 0.04 0.00 -0.01 -0.01 0.05 0.05 0.03 -0.00 0.00 -0.00 -0.01 -0.18 -0.01 -0.01 0.01 -0.01 0.18 -0.20 0.32 0.19 0.22 -0.08 -0.00 -0.01 -0.00 -0.01 0.12 -0.00 -0.08 0.02 0.20 -0.03 0.02 -0.00 0.17 -0.08 -0.07 -0.10 -0.09 0.24 0.03 0.01 -0.22 -0.24 -0.01 -0.12 -0.00 0.01 0.19 0.01 0.01 0.19 0.26 -0.02 -0.14 0.22 0.06 -0.13 0.25 -0.09 -0.11 0.01 -0.03 -0.01 -0.01 -0.01 -0.22 0.02 0.05 0.03 -0.03 0.03 0.00 -0.02 -0.10 0.04 -0.03 -0.02 -0.03 -0.07 -0.21 0.03 -0.12 0.02 -0.03 0.17 0.12 0.12 0.01 -0.00 0.01 0.05 0.22 0.05 0.00 -0.01 -0.00 0.02 0.02 0.02 -0.00 0.00 0.00 -0.06 -0.15 -0.01 -0.00 0.02 0.00 0.15 -0.15 0.29 0.17 0.20 -0.01 0.00 -0.01 -0.01 -0.04 0.05 0.03 -0.10 0.04 0.12 0.01 -0.00 0.01 0.05 -0.01 0.03 -0.06 -0.07 -0.21 0.04 0.07 -0.03 -0.03 -0.08 0.03 -0.09 0.01 0.02 0.09 0.10 0.02 0.01 -0.10 -0.07 0.04 -0.14 -0.08 -0.02 -0.17 -0.03 -0.05 0.10 0.17 0.05 0.02 0.45 -0.03 -0.15 -0.18 -0.01 0.01 -0.01 -0.00 0.13 -0.15 -0.01 0.01 0.04 0.03 0.14 -0.01 0.16 0.03 0.07 0.00 -0.07 -0.11 0.01 0.01 -0.01 -0.18 -0.40 -0.11 -0.00 0.01 -0.00 0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.02 0.31 0.02 0.01 0.00 0.00 -0.10 0.11 -0.23 -0.12 -0.14 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.04 0.14 -0.07 -0.10 -0.01 -0.01 -0.00 0.04 -0.03 -0.00 -0.01 -0.01 0.14 -0.02 -0.02 0.00 0.00 0.03 -0.02 0.03 -0.00 0.00 -0.03 -0.04 0.00 0.01 0.03 0.02 0.01 0.04 0.03 -0.00 0.05 -0.01 -0.04 0.13 0.13 0.00 0.03 0.38 0.00 -0.06 -0.13 -0.00 -0.01 0.00 0.00 0.07 -0.17 0.01 0.01 -0.00 -0.16 0.03 0.01 0.17 0.07 0.12 0.03 -0.03 -0.08 0.00 0.01 -0.01 -0.19 -0.33 -0.10 0.00 0.01 -0.01 -0.03 -0.02 -0.01 0.01 -0.00 -0.01 -0.03 0.19 0.01 -0.02 -0.00 -0.01 0.20 -0.22 0.47 0.21 0.22 -0.17 -0.01 -0.02 0.00 0.02 0.10 -0.03 0.03 -0.04 0.09 -0.00 -0.01 -0.01 -0.06 0.02 0.02 0.05 0.05 0.10 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 0.03 -0.02 0.01 0.02 -0.00 -0.05 0.14 0.14 -0.03 0.02 0.09 -0.18 -0.05 0.46 -0.00 -0.00 0.00 0.00 0.04 -0.19 0.00 -0.01 -0.04 0.10 -0.25 0.02 0.17 0.07 0.11 -0.11 0.15 0.29 0.01 0.00 0.00 -0.20 -0.05 -0.04 0.01 -0.00 -0.01 -0.05 -0.00 0.03 -0.01 0.01 -0.02 0.48 -0.15 -0.02 0.00 0.02 0.01 -0.02 -0.04 -0.25 -0.01 0.02 0.12 -0.02 -0.01 -0.00 0.05 0.10 -0.07 0.07 -0.05 0.08 -0.00 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.04 0.07 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 0.02 -0.01 0.02 0.01 0.01 0.02 -0.14 0.01 -0.38 0.14 0.25 0.25 0.48 0.15 0.01 0.01 0.00 0.00 -0.12 0.23 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 -0.24 -0.07 -0.14 0.06 0.01 0.00 0.01 0.00 -0.01 0.21 -0.37 -0.04 -0.02 0.01 -0.00 0.14 0.05 -0.06 -0.01 -0.02 -0.02 0.17 0.03 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.08 -0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.06 0.11 -0.06 0.06 -0.04 0.09 0.00 0.01 0.01 0.04 -0.01 -0.02 -0.04 -0.04 -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 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.22 0.12 -0.18 0.04 -0.15 0.35 0.58 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.29 -0.01 -0.01 0.01 -0.04 0.07 -0.01 0.24 0.10 0.15 0.11 -0.04 -0.10 0.02 -0.01 0.01 -0.28 0.21 0.00 0.02 -0.01 -0.00 -0.13 -0.05 0.04 -0.01 -0.02 0.00 -0.10 -0.06 -0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.03 -0.03 -0.04 -0.00 0.01 0.01 0.00 -0.04 -0.12 0.04 -0.02 0.02 -0.11 -0.00 -0.01 -0.01 -0.05 0.01 0.02 0.05 0.05 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 -0.01 0.01 -0.00 0.02 0.01 0.02 -0.21 0.43 0.63 -0.01 0.00 -0.11 -0.03 -0.07 -0.04 0.01 0.01 0.00 0.00 -0.13 0.26 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.28 -0.11 -0.18 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.10 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.07 0.01 -0.00 0.00 0.00 0.03 -0.04 0.02 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.02 -0.02 0.01 0.22 -0.11 -0.22 0.01 -0.01 -0.00 -0.06 0.01 -0.06 0.04 0.02 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 -0.02 0.00 0.00 -0.00 0.08 -0.24 -0.23 0.03 -0.03 -0.13 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.07 0.00 -0.00 -0.00 -0.04 -0.04 0.01 0.07 0.03 0.05 0.01 0.03 0.04 -0.00 -0.01 0.00 -0.01 0.16 0.03 -0.02 0.01 0.01 0.07 0.09 0.04 -0.01 -0.01 0.01 0.10 0.21 0.02 -0.00 0.01 0.01 0.07 -0.12 0.00 0.06 0.04 -0.18 -0.03 -0.00 0.02 0.03 0.13 -0.03 0.62 -0.32 -0.44 -0.01 0.00 0.00 0.03 -0.00 0.02 -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 0.01 0.00 0.01 0.06 -0.04 0.00 -0.14 -0.03 -0.11 -0.06 0.07 0.17 0.42 -0.14 0.01 0.09 0.21 0.07 -0.01 -0.03 -0.02 -0.04 0.42 0.12 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 0.17 0.20 0.20 0.04 0.02 0.01 -0.03 0.01 0.01 0.54 -0.15 0.07 -0.01 -0.00 -0.01 0.05 -0.01 -0.06 -0.01 -0.00 -0.01 -0.04 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.05 -0.02 -0.06 0.00 -0.01 -0.00 -0.02 0.01 0.04 0.02 0.02 -0.01 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.03 -0.03 0.05 0.00 -0.01 -0.03 -0.00 -0.02 0.01 -0.20 0.06 -0.02 -0.03 -0.06 0.01 -0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.01 0.01 0.01 0.13 0.12 -0.03 0.03 0.12 0.09 -0.02 -0.09 -0.15 0.00 -0.00 0.01 0.12 -0.04 0.02 -0.01 0.00 -0.00 0.03 0.02 -0.01 0.01 0.01 -0.00 -0.05 -0.12 -0.01 -0.00 -0.02 -0.04 0.03 0.00 0.16 0.06 0.23 0.82 -0.01 -0.01 -0.01 -0.07 0.11 0.04 0.18 -0.10 -0.08 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.02 0.02 -0.01 -0.01 -0.06 0.00 -0.07 0.05 -0.08 0.00 0.05 0.07 0.00 -0.05 0.02 0.07 -0.01 -0.02 0.08 -0.12 -0.01 0.12 0.02 -0.03 -0.06 0.45 -0.13 0.05 0.11 0.23 0.06 0.01 -0.01 0.02 -0.02 0.20 0.15 -0.00 0.00 -0.00 0.05 0.05 -0.02 -0.02 -0.38 -0.26 0.03 -0.03 -0.07 -0.01 -0.00 -0.01 -0.29 0.09 -0.04 0.01 -0.00 0.00 -0.01 0.02 0.03 -0.02 -0.02 -0.00 0.17 0.23 0.02 0.00 -0.01 -0.02 0.01 0.01 0.07 0.03 0.10 0.35 -0.01 -0.01 -0.01 0.01 0.07 -0.02 -0.01 -0.01 0.08 -0.00 0.01 0.00 0.04 -0.03 -0.07 -0.02 -0.02 0.07 -0.02 0.01 0.01 0.08 -0.00 0.09 -0.06 0.10 -0.00 -0.07 -0.10 0.00 0.08 0.00 -0.11 0.13 -0.03 -0.05 0.03 -0.05 -0.08 0.01 -0.01 -0.04 0.47 -0.14 -0.02 0.12 0.23 0.03 0.00 -0.00 0.01 -0.01 0.10 0.16 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.11 -0.10 -0.10 0.04 -0.02 -0.05 -0.01 -0.01 -0.01 -0.21 0.16 -0.02 0.01 -0.00 0.00 -0.02 0.01 0.03 -0.03 -0.03 0.01 0.30 0.51 0.04 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.04 0.22 -0.00 -0.02 -0.01 0.04 0.06 -0.05 -0.11 0.04 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 -0.02 0.00 0.02 0.03 -0.00 -0.02 -0.01 0.03 -0.05 0.01 0.02 0.01 0.03 -0.05 -0.02 0.04 0.07 -0.20 0.04 -0.22 -0.01 -0.06 -0.06 -0.00 -0.00 -0.02 0.01 -0.08 -0.04 0.00 0.00 0.00 0.02 0.02 -0.00 0.02 0.33 0.22 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.30 0.16 0.08 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.02 0.30 0.64 0.06 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.05 0.03 -0.06 -0.16 0.06 0.20 0.00 -0.01 -0.00 -0.03 0.02 0.05 0.02 0.01 -0.06 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.03 0.02 -0.11 0.06 -0.03 0.11 0.07 -0.11 0.03 -0.03 -0.08 0.33 -0.08 0.14 0.04 0.09 0.03 0.02 -0.01 -0.02 0.02 -0.30 0.19 0.01 -0.00 0.00 -0.04 0.01 0.00 -0.39 0.56 0.24 -0.03 -0.02 -0.01 0.00 0.02 -0.01 -0.31 -0.02 -0.07 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 -0.01 -0.04 -0.12 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.03 0.08 0.01 0.01 -0.14 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 0.01 0.16 -0.13 0.05 -0.28 -0.07 -0.21 0.02 -0.02 -0.06 -0.35 0.10 -0.03 -0.04 -0.09 -0.02 0.01 -0.03 -0.01 -0.04 0.53 0.46 -0.01 0.00 -0.00 0.07 -0.01 -0.01 -0.08 0.15 0.08 0.05 0.03 0.02 0.03 -0.02 -0.01 -0.33 0.09 -0.05 0.01 -0.00 0.00 -0.03 -0.00 0.03 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.03 0.12 -0.09 0.28 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.06 -0.02 0.01 0.02 0.06 0.05 0.00 0.01 0.00 0.01 -0.10 -0.05 -0.03 -0.01 -0.00 0.84 0.13 -0.12 -0.02 0.02 0.00 0.03 0.03 0.02 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.06 -0.04 -0.00 -0.03 -0.00 0.00 0.03 -0.01 0.24 0.02 0.00 -0.23 -0.00 0.00 0.00 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 -0.00 -0.01 -0.24 -0.00 0.67 -0.07 0.01 -0.15 0.05 -0.06 -0.03 0.06 0.05 -0.03 0.16 -0.02 -0.20 0.35 -0.30 -0.02 0.01 0.05 -0.01 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.05 0.01 -0.03 0.06 -0.00 -0.03 -0.01 -0.00 -0.32 -0.11 0.04 0.01 -0.01 -0.02 0.06 0.03 0.03 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.01 -0.04 -0.18 0.02 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.00 0.01 0.00 -0.00 0.64 0.25 0.26 -0.12 -0.01 -0.14 -0.06 0.03 -0.01 -0.14 -0.16 -0.01 -0.06 0.00 0.03 0.04 -0.11 -0.35 -0.19 -0.08 -0.04 -0.01 0.01 0.01 0.04 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.03 -0.19 -0.10 -0.01 0.00 0.02 0.31 0.08 -0.04 -0.04 0.02 -0.00 -0.03 -0.02 -0.01 -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 0.02 -0.02 -0.00 -0.01 -0.00 0.00 0.02 -0.05 -0.07 0.03 0.03 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.02 -0.01 0.01 0.02 0.10 -0.01 0.05 -0.04 0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.02 0.02 0.01 0.49 -0.42 0.29 -0.43 -0.11 -0.19 -0.00 0.00 0.00 0.07 -0.02 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.05 -0.36 -0.18 -0.01 0.01 -0.02 -0.22 -0.10 0.03 -0.08 0.04 -0.01 0.13 0.08 0.03 -0.01 0.01 0.00 0.03 -0.02 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 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.01 -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 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.20 0.55 -0.06 0.03 -0.02 0.04 0.11 -0.18 0.00 -0.05 -0.09 0.01 0.02 -0.03 -0.02 -0.08 0.02 -0.30 0.19 -0.07 0.55 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.03 -0.02 0.11 0.13 -0.01 -0.00 0.01 0.23 0.07 -0.03 -0.03 0.19 0.10 -0.05 -0.04 -0.03 0.00 -0.00 -0.00 -0.03 0.01 -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 0.01 0.07 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.07 -0.03 0.01 -0.00 0.01 0.02 0.05 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.04 0.20 -0.14 0.53 0.37 -0.01 0.65 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.03 -0.02 0.12 0.13 -0.00 0.00 -0.02 -0.18 -0.06 0.02 0.01 0.13 0.08 0.07 0.06 0.04 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 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 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.08 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.24 0.25 0.67 0.22 0.13 -0.55 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.03 0.01 -0.01 -0.01 -0.14 0.01 -0.00 0.02 -0.12 -0.06 0.02 0.04 0.05 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 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.02 -0.01 -0.01 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 0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.03 -0.07 -0.04 0.05 -0.01 0.10 -0.07 -0.00 0.00 0.02 -0.03 0.00 0.11 0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 -0.06 -0.02 -0.14 0.69 -0.18 0.00 0.01 0.01 0.02 0.28 0.50 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 0.08 0.04 -0.00 0.01 -0.00 -0.01 -0.11 0.06 0.00 -0.00 -0.01 -0.00 -0.03 0.06 0.01 0.04 0.05 0.03 0.00 -0.01 0.01 0.04 0.16 -0.03 -0.12 0.05 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.03 0.02 -0.02 -0.05 0.34 -0.23 -0.00 0.00 0.02 -0.01 0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.05 -0.23 0.06 0.01 -0.00 0.00 -0.01 -0.09 -0.17 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.03 0.02 0.30 0.14 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.04 0.05 -0.02 0.06 0.05 -0.02 0.01 -0.04 0.03 0.13 0.45 -0.10 -0.34 0.15 -0.44 -0.01 -0.01 0.00 0.12 -0.06 -0.02 0.10 0.12 -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 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.03 0.10 -0.06 0.00 0.00 0.04 0.01 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.06 0.07 0.00 -0.00 -0.00 -0.01 0.06 -0.01 0.07 -0.01 0.02 0.00 0.02 0.04 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.01 0.00 0.10 0.05 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.06 -0.20 0.04 0.14 -0.07 0.20 -0.06 -0.02 0.01 0.55 -0.25 -0.07 0.40 0.53 -0.18 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 -0.07 0.48 -0.37 -0.01 0.01 0.12 0.01 -0.00 -0.05 0.00 -0.00 0.00 0.00 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.03 0.09 0.02 -0.03 -0.04 0.02 0.47 0.23 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 0.00 0.01 -0.00 0.04 -0.05 0.01 -0.05 -0.05 0.01 -0.01 0.02 -0.02 -0.08 -0.27 0.06 0.19 -0.10 0.29 0.02 0.00 -0.00 -0.20 0.08 0.02 -0.13 -0.17 0.07 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 0.01 -0.05 0.04 -0.03 0.03 0.44 -0.12 0.04 0.51 -0.00 0.00 -0.00 -0.00 -0.05 0.07 -0.00 0.01 -0.00 0.04 -0.09 0.02 0.08 -0.01 0.02 -0.01 -0.03 -0.05 -0.00 -0.03 -0.03 0.11 0.40 0.08 0.00 0.00 -0.00 -0.05 -0.02 0.00 0.03 -0.02 -0.03 -0.46 0.24 0.01 0.00 0.01 -0.00 0.07 -0.10 0.03 -0.10 -0.10 0.02 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.01 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 0.00 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 0.03 -0.02 0.02 0.31 0.02 -0.00 -0.10 -0.00 0.00 -0.00 -0.00 -0.05 0.06 -0.00 0.00 0.00 -0.00 -0.03 0.01 0.07 -0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.02 0.08 0.27 0.06 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.09 -0.07 -0.01 -0.01 -0.06 0.02 -0.31 0.47 -0.12 0.45 0.46 -0.14 -0.01 0.00 -0.00 -0.02 -0.05 0.01 0.06 -0.03 0.05 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.02 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 0.00 -0.02 -0.01 -0.00 0.01 -0.06 0.05 -0.03 0.03 0.44 0.09 -0.02 -0.42 -0.01 0.01 -0.01 -0.00 -0.09 0.10 0.00 -0.01 0.00 -0.03 0.07 -0.02 0.12 -0.02 0.03 0.01 0.03 0.04 -0.00 -0.02 -0.03 0.10 0.39 0.08 0.00 0.00 -0.00 -0.07 -0.03 0.00 -0.03 0.02 0.02 0.37 -0.25 -0.01 0.00 0.03 -0.01 0.14 -0.21 0.06 -0.21 -0.21 0.08 0.00 -0.01 0.01 0.04 0.11 -0.03 -0.09 0.04 -0.11 0.00 0.00 -0.00 -0.01 0.01 0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.03 -0.05 -0.00 -0.05 0.00 0.02 -0.03 0.04 -0.01 -0.16 -0.01 0.00 0.03 -0.04 0.03 -0.04 -0.01 -0.42 0.57 0.00 0.00 -0.00 0.00 -0.01 0.00 0.61 -0.09 0.14 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.10 -0.15 -0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.07 0.03 0.01 -0.05 -0.06 0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 0.03 0.34 -0.42 -0.28 0.60 0.39 -0.30 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.06 0.05 -0.01 -0.00 0.00 0.02 0.07 -0.02 0.07 -0.08 -0.02 0.01 0.03 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.08 -0.01 0.07 0.10 0.03 -0.39 0.88 0.21 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.07 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -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 -0.00 -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 -0.00 0.01 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 -0.05 -0.04 0.01 0.67 0.70 -0.10 0.07 -0.14 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 0.10 0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.00 -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 0.00 0.00 -0.00 -0.07 -0.08 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.03 -0.02 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.02 -0.06 0.09 0.24 0.94 -0.00 0.00 -0.00 -0.02 0.05 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.04 -0.02 0.00 0.11 -0.10 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.06 0.01 -0.02 -0.00 -0.00 0.06 0.18 -0.02 -0.01 0.01 -0.00 -0.06 -0.00 -0.00 0.97 0.06 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 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 0.01 -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 -0.00 0.00 -0.01 -0.00 -0.17 -0.04 -0.03 0.21 0.69 -0.06 -0.09 0.05 -0.03 0.01 -0.00 0.00 -0.15 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.07 0.02 0.03 -0.05 0.00 -0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.03 0.01 0.00 0.00 0.01 -0.02 0.02 0.01 -0.00 -0.01 0.00 -0.02 0.22 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.22 -0.19 0.04 0.01 0.03 -0.00 0.04 0.01 0.05 -0.22 -0.45 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.17 0.04 0.03 0.17 0.54 -0.04 -0.07 0.05 -0.03 0.01 0.00 -0.00 -0.13 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.09 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.03 -0.00 -0.02 -0.03 0.09 -0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.01 0.11 0.03 -0.02 0.01 0.04 0.00 -0.00 -0.43 0.37 -0.08 -0.01 -0.03 0.00 -0.05 -0.01 -0.04 0.22 0.45 0.01 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.38 0.09 0.06 0.06 0.19 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.10 -0.03 -0.06 0.09 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.02 -0.01 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.01 -0.00 0.01 -0.22 -0.03 0.03 -0.01 -0.06 -0.01 0.01 0.52 -0.46 0.10 -0.01 -0.03 0.00 -0.03 -0.01 -0.03 0.22 0.43 0.01 -0.00 0.00 0.00 0.01 0.01 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.65 0.14 0.10 -0.01 -0.02 0.01 -0.03 0.02 -0.01 0.01 0.02 -0.02 0.06 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.14 -0.26 0.36 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.06 0.07 -0.37 -0.04 -0.01 -0.00 -0.04 0.05 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.19 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.10 0.09 -0.02 0.01 0.02 -0.00 0.03 0.01 0.03 -0.15 -0.31 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.01 -0.38 -0.08 -0.06 0.01 0.02 -0.01 0.02 -0.01 0.01 0.02 0.03 -0.04 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.26 -0.48 0.68 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.25 0.02 0.01 0.00 0.03 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.01 -0.08 -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 0.03 0.06 0.00 0.01 -0.00 -0.00 -0.02 -0.05 0.02 -0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.02 -0.01 -0.06 -0.21 0.01 -0.19 0.12 -0.08 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.05 0.01 -0.07 0.88 -0.01 0.01 -0.00 -0.02 -0.01 0.00 0.15 -0.13 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.12 0.23 0.01 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.38 0.08 0.06 -0.03 -0.10 -0.01 0.04 -0.03 0.01 0.00 -0.00 0.00 -0.07 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.03 -0.04 0.00 -0.00 0.00 0.01 0.02 -0.05 -0.14 -0.16 0.84 -0.02 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 0.00 0.01 -0.00 0.02 0.00 0.02 -0.10 -0.21 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.08 -0.00 0.80 -0.48 0.23 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.06 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.03 -0.03 -0.02 -0.01 0.24 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.01 -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 -0.03 -0.04 0.07 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 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -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 -0.05 0.02 0.01 0.10 0.32 -0.08 0.71 -0.60 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.03 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.03 0.01 0.85 0.49 -0.16 0.03 -0.06 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.03 0.00 -0.03 -0.04 -0.00 -0.00 -0.00 -0.23 0.83 -0.50 -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 -0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.03 -0.04 0.04 -0.37 0.67 -0.59 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 0.12 0.00 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 -0.00 -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 0.01 -0.01 0.07 -0.12 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.04 -0.01 -0.04 0.65 0.01 0.73 0.03 0.09 -0.02 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 -0.01 -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 -0.01 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 -0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.01 0.32 0.85 -0.23 -0.27 0.20 0.02 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 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 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 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 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3399.06520 4366.94519 5484.69963 0.9986 0.05052 0.01565 -0.05005 0.99831 -0.02957 -0.01712 0.02874 0.99944 asymmetric 1 0.02548 0.01983 0.01579 0.53095 0.41327 0.32905 618252.2 37.53 67.63 72.13 81.58 95.07 97.99 119.55 132.82 143.49 149.41 186.69 209.20 221.66 238.78 245.96 257.95 274.37 289.70 300.98 321.41 323.16 331.73 334.53 343.11 353.84 373.03 407.60 476.12 487.88 532.96 543.28 581.92 612.34 626.42 659.01 680.67 703.52 717.39 731.10 738.58 757.54 789.61 812.69 824.48 899.33 935.57 1025.38 1051.39 1056.92 1067.96 1087.52 1167.65 1216.32 1300.45 1340.49 1427.10 1463.44 1490.20 1669.46 1938.35 2302.08 2306.53 2316.17 2329.00 2367.40 2375.39 2381.66 2417.77 2505.94 3248.37 4044.94 4690.05 4735.91 4958.46 4961.56 5010.11 5039.38 5075.74 5116.81 5126.13 5203.59 5346.72 5390.22 5492.93 5510.99 5516.34 5523.20 0.235480 0.261339 0.262283 0.180996 -1012.807498 -1012.781638 -1012.780694 -1012.861982 163.993 89.139 171.084 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.765 162.215 83.178 96.117 1 0.593 1.985 6.107 2 0.595 1.979 4.939 3 0.595 1.978 4.812 4 0.596 1.975 4.569 5 0.597 1.970 4.267 6 0.598 1.969 4.207 7 0.600 1.961 3.816 8 0.602 1.955 3.610 9 0.604 1.949 3.460 10 0.605 1.946 3.381 11 0.612 1.924 2.950 12 0.617 1.908 2.732 13 0.620 1.898 2.621 14 0.624 1.884 2.481 15 0.626 1.878 2.425 16 0.629 1.868 2.336 17 0.634 1.853 2.221 18 0.638 1.838 2.121 19 0.642 1.827 2.051 20 0.649 1.805 1.931 21 0.649 1.804 1.922 22 0.652 1.794 1.875 23 0.653 1.791 1.859 24 0.656 1.782 1.814 25 0.660 1.770 1.760 26 0.668 1.747 1.667 27 0.682 1.705 1.514 28 0.713 1.614 1.256 29 0.719 1.597 1.216 30 0.742 1.533 1.078 31 0.748 1.518 1.049 32 0.770 1.461 0.946 33 0.787 1.415 0.873 34 0.796 1.393 0.841 35 0.816 1.343 0.772 36 0.830 1.310 0.729 37 0.845 1.274 0.686 38 0.854 1.253 0.662 39 0.863 1.232 0.638 40 0.868 1.220 0.626 41 0.881 1.191 0.595 42 0.904 1.142 0.547 43 0.921 1.107 0.514 44 0.929 1.090 0.498 0.559400e-83 -83.252277 -191.695453 0.115035e+26 25.060831 57.704695 0.126242e-97 -97.898796 -225.420308 1 0.793985e+01 0.899812 2.071894 2 0.439892e+01 0.643346 1.481359 3 0.412370e+01 0.615287 1.416751 4 0.364319e+01 0.561482 1.292859 5 0.312300e+01 0.494572 1.138795 6 0.302911e+01 0.481316 1.108270 7 0.247724e+01 0.393968 0.907145 8 0.222638e+01 0.347600 0.800379 9 0.205800e+01 0.313445 0.721734 10 0.197481e+01 0.295526 0.680473 11 0.157125e+01 0.196245 0.451871 12 0.139640e+01 0.145009 0.333897 13 0.131459e+01 0.118790 0.273524 14 0.121586e+01 0.084884 0.195453 15 0.117849e+01 0.071326 0.164234 16 0.112057e+01 0.049439 0.113837 17 0.104923e+01 0.020872 0.048061 18 0.989770e+00 -0.004466 -0.010282 19 0.949763e+00 -0.022385 -0.051543 20 0.884189e+00 -0.053455 -0.123085 21 0.878946e+00 -0.056038 -0.129032 22 0.854032e+00 -0.068526 -0.157786 23 0.846157e+00 -0.072549 -0.167051 24 0.822811e+00 -0.084700 -0.195029 25 0.795114e+00 -0.099570 -0.229269 26 0.749409e+00 -0.125281 -0.288471 27 0.677471e+00 -0.169110 -0.389389 28 0.564309e+00 -0.248483 -0.572152 29 0.547904e+00 -0.261295 -0.601654 30 0.491342e+00 -0.308616 -0.710615 31 0.479634e+00 -0.319090 -0.734732 32 0.439244e+00 -0.357294 -0.822700 33 0.410803e+00 -0.386367 -0.889642 34 0.398507e+00 -0.399564 -0.920030 35 0.371945e+00 -0.429522 -0.989010 36 0.355607e+00 -0.449030 -1.033930 37 0.339394e+00 -0.469295 -1.080593 38 0.330030e+00 -0.481447 -1.108572 39 0.321097e+00 -0.493363 -1.136011 40 0.316358e+00 -0.499821 -1.150881 41 0.304734e+00 -0.516079 -1.188316 42 0.286277e+00 -0.543214 -1.250796 43 0.273855e+00 -0.562479 -1.295155 44 0.267766e+00 -0.572244 -1.317641 0.259605e+11 10.414312 23.979841 1 0.845558e+01 0.927143 2.134826 2 0.492725e+01 0.692604 1.594780 3 0.465390e+01 0.667817 1.537706 4 0.417734e+01 0.620900 1.429674 5 0.366278e+01 0.563810 1.298221 6 0.357010e+01 0.552681 1.272595 7 0.302719e+01 0.481040 1.107636 8 0.278184e+01 0.444332 1.023112 9 0.261787e+01 0.417947 0.962360 10 0.253713e+01 0.404342 0.931032 11 0.214889e+01 0.332213 0.764950 12 0.198322e+01 0.297370 0.684720 13 0.190647e+01 0.280229 0.645251 14 0.181466e+01 0.258794 0.595895 15 0.178017e+01 0.250462 0.576710 16 0.172706e+01 0.237307 0.546420 17 0.166228e+01 0.220704 0.508190 18 0.160889e+01 0.206527 0.475547 19 0.157334e+01 0.196821 0.453198 20 0.151577e+01 0.180633 0.415924 21 0.151121e+01 0.179325 0.412911 22 0.148963e+01 0.173079 0.398529 23 0.148284e+01 0.171095 0.393961 24 0.146282e+01 0.165190 0.380365 25 0.143926e+01 0.158139 0.364128 26 0.140090e+01 0.146406 0.337112 27 0.134200e+01 0.127753 0.294162 28 0.125395e+01 0.098281 0.226301 29 0.124175e+01 0.094036 0.216525 30 0.120101e+01 0.079547 0.183164 31 0.119286e+01 0.076588 0.176350 32 0.116553e+01 0.066525 0.153179 33 0.114712e+01 0.059607 0.137251 34 0.113938e+01 0.056669 0.130485 35 0.112317e+01 0.050446 0.116156 36 0.111356e+01 0.046714 0.107562 37 0.110431e+01 0.043090 0.099219 38 0.109910e+01 0.041037 0.094491 39 0.109423e+01 0.039107 0.090046 40 0.109168e+01 0.038094 0.087716 41 0.108554e+01 0.035648 0.082082 42 0.107615e+01 0.031875 0.073394 43 0.107008e+01 0.029418 0.067738 44 0.106718e+01 0.028240 0.065024 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.322991e+07 6.509191 14.987965 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1660 4.7015 -5.6731 8.0194 -104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677 -20.3126 18.0209 2.2918 7.9891 17.9256 -25.8677 -19.7901 69.9826 -40.7725 26.4656 36.5513 -80.0047 -13.0821 -4.2975 -17.8235 6.6470 -2234.3340 -1154.6505 -761.8104 57.6367 236.4958 85.3430 -301.9011 89.6515 -112.0642 -590.6385 -418.5312 -348.1503 -38.9635 20.0894 -13.0655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0429775 1.458E-9 1.398E-5 0.2354798 0.2613391 -1012.7816384 -1012.7806942 -1012.8619815 0.3787314,-26.9701989,26.5914676,4.5652598,3.7988174,5.950679 C01 [X(B1F3H18O9)] -0.5981452 -0.1266714 3.095277 2.2877342 -0.0525339 0.0350008 -0.0011207 2.4344196 0.001842 -0.0551605 0.0107916 2.2775093 -1.1058188 -0.0280095 0.3160654 -0.0326198 -0.6327829 -0.006963 0.3293888 -0.02672 -0.9029506 -0.6317647 0.136767 -0.1458048 0.1144577 -0.9129296 0.3348646 -0.1240221 0.3382103 -0.96773 -1.0775375 -0.1896553 -0.2904366 -0.190802 -0.7048308 -0.0645542 -0.2933457 -0.0561317 -0.842911 -1.2672178 0.1327224 -0.3808548 0.125725 -1.580139 -0.0092437 -0.3789717 -0.0333506 -1.1099903 1.1729855 0.4486267 0.3666689 0.4384671 0.5583092 0.2164928 0.3701859 0.2229274 0.5869978 0.7730294 -0.5065599 0.4246663 -0.4966346 0.9232287 -0.5627241 0.4270215 -0.5864507 0.9079463 0.7124769 0.215339 -0.1260953 0.2304697 0.5827781 -0.0711899 -0.1578966 -0.0989964 0.3662461 0.7275515 0.0109099 0.2667271 0.0360684 0.3986206 -0.0027727 0.3219486 -0.0123723 0.6340044 0.4211294 0.0821051 -0.0576162 0.0582607 0.5628263 -0.1626574 -0.0413824 -0.2234919 0.5720458 -1.0775755 0.0175612 -0.1662859 0.0145767 -1.3216881 0.197773 -0.1714532 0.1689006 -1.0655191 0.6954218 0.3360812 -0.1575277 0.3376655 0.8009939 -0.1867576 -0.1270902 -0.1424793 0.4233101 -1.1794862 -0.1219574 0.1254055 -0.1403061 -1.0584735 -0.1669023 0.0889087 -0.1381282 -0.9737379 0.6546504 -0.2038968 -0.3263578 -0.1989941 0.5791141 0.2477744 -0.3480761 0.2585678 0.6836975 0.406322 0.001576 0.0450017 -0.0166943 0.6138446 0.2866324 0.0168706 0.2502882 0.634311 0.3576652 0.0246021 -0.0527276 0.0280591 0.3976067 0.051095 -0.0061427 0.0125685 0.3727245 -1.0555838 -0.1995099 -0.0281634 -0.1870896 -1.1009587 -0.0078935 -0.0530711 0.0033971 -1.1155683 0.3626216 -0.0150028 -0.0514771 -0.052338 0.6551782 0.1972073 -0.0844368 0.2157282 0.6098436 -1.1172627 -0.0466725 0.0400211 -0.0491979 -0.9987549 -0.0579342 0.0441679 -0.0424951 -0.7895426 0.3862447 -0.0346794 -0.0567982 -0.0383613 0.4028043 -0.0490988 -0.0207553 -0.0141255 0.3225637 -1.0884217 -0.0201921 -0.0622233 0.004607 -0.8394453 -0.0143662 -0.0746061 -0.0111213 -1.1451759 0.4748127 -0.0783673 -0.1044325 -0.0651458 0.4805696 0.1825851 -0.115182 0.2410295 0.6692226 -0.9389971 0.1058568 0.2000408 0.1015368 -1.0280039 0.0347841 0.2248214 0.0344059 -1.0287792 0.5724512 0.0254638 -0.0140404 0.0539407 0.4361125 0.0241469 -0.0177674 -0.0043396 0.3498345 0.3855942 -0.01097 -0.0367148 -0.0279672 0.6484365 -0.3068246 -0.012923 -0.2822613 0.7041821 -0.9922727 0.0343958 -0.1020606 0.0250824 -1.0218187 0.0202738 -0.1023962 0.0175321 -0.9338185 0.397739 -0.002535 -0.0125405 -0.0012655 0.4252508 -0.010733 0.0440132 0.0041028 0.283891 0.8492357 0.0551302 0.2649318 0.0660864 0.423303 0.0487508 0.2353697 0.0364092 0.4314059 -0.8698311 0.0041496 0.1002133 0.0134317 -0.8570176 -0.0471349 0.0648485 -0.0559266 -0.9730975 0.3848164 -0.0447665 -0.0306502 -0.0740227 0.3462697 -0.0263098 -0.015993 0.0083747 0.4015298 0.379288 -0.0759786 0.018065 -0.0758755 0.3871769 -0.0901622 0.0331272 -0.0948434 0.617555 116.762973|2.2727682|115.0939532|3.1429613|-0.8243423|117.8203241 -0.000013305 0.000012106 0.000002095 0.000012523 0.000001053 -0.000009593 0.000002469 -0.000014297 0.000008606 0.000002044 0.000015817 -0.000003878 -0.000002397 -0.000005232 -0.000015990 -0.000001168 -0.000000785 0.000006589 0.000006720 -0.000011518 0.000015114 0.000005915 0.000015015 -0.000000159 0.000004472 -0.000001198 0.000010124 -0.000003961 -0.000006908 0.000014458 -0.000026911 0.000001402 -0.000016368 0.000041511 0.000022245 0.000006997 -0.000018364 -0.000005182 -0.000007015 -0.000000470 -0.000000146 0.000019129 -0.000011712 -0.000023393 -0.000015895 -0.000000184 0.000000297 0.000004966 -0.000017129 0.000005566 0.000002878 -0.000007684 0.000000476 -0.000003808 0.000045293 -0.000034584 0.000005259 -0.000013658 0.000019639 -0.000000512 -0.000006919 0.000006486 -0.000012381 0.000006128 0.000002108 0.000001110 -0.000001730 0.000004459 0.000002378 -0.000005630 -0.000002191 -0.000002214 0.000010006 0.000001388 -0.000022078 0.000012719 -0.000019359 0.000055814 0.000000254 0.000003502 -0.000009027 -0.000018664 0.000011634 -0.000020504 0.000006017 -0.000017539 -0.000008602 0.000002709 0.000006405 0.000002042 -0.000008895 0.000012733 -0.000009536 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8425,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8424,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF77 water 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 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.9646562136 31 31 31 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) -0.0346224549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412932 0.000000 1.394660 2.298552 0.000000 1.407858 2.295728 2.314814 0.000000 1.496189 2.393051 2.345991 2.342382 0.000000 2.127941 2.649153 2.677824 3.255599 1.015720 0.000000 2.164086 2.815937 3.280690 2.553758 1.045689 1.682355 0.000000 3.989227 3.262351 5.319725 3.986018 4.081011 4.401309 3.507507 0.000000 5.107033 4.807846 6.187061 5.736143 4.136140 3.792527 3.527877 3.614298 0.000000 4.680682 4.440882 5.319350 5.766223 3.698758 2.868713 3.671575 4.819574 2.272687 0.000000 3.426062 3.838454 4.663977 3.382946 2.517216 3.029912 1.472048 3.153529 3.156458 4.164953 0.000000 3.968541 4.112250 5.211417 4.143857 2.992226 3.216982 2.014372 2.969853 2.223464 3.587191 0.989965 0.000000 3.456941 3.546060 3.716806 4.728860 2.585143 1.571338 3.080909 5.166332 3.705815 1.899562 4.176676 4.032519 0.000000 3.409445 3.153603 3.615122 4.761745 2.943468 2.032549 3.504338 4.994193 3.983964 2.189762 4.624711 4.458255 0.991792 0.000000 3.368682 3.610236 4.710703 3.058421 2.880563 3.523859 1.933030 2.500611 3.596773 4.746747 0.979604 1.554484 4.740776 5.022684 0.000000 3.978503 4.233490 3.930064 5.268895 3.132281 2.158573 3.755657 6.109864 4.534209 2.567448 4.915715 4.838979 0.966022 1.570844 5.537533 0.000000 5.169582 4.909778 6.379141 5.561624 4.268117 4.154511 3.474568 3.152213 0.981962 3.183502 2.724969 1.743353 4.390749 4.672616 3.030510 5.248706 0.000000 4.933778 4.455694 6.199194 5.279217 4.299810 4.259261 3.554220 2.306944 1.545375 3.490814 2.891732 2.045221 4.572722 4.663065 2.895802 5.500245 0.977932 0.000000 4.572105 3.703668 5.845743 4.790384 4.530897 4.647564 3.984258 0.979741 3.187349 4.470658 3.634002 3.191340 5.125258 4.895608 3.170372 6.089618 2.826477 1.866765 0.000000 5.413872 4.490474 6.685405 5.508764 5.460103 5.609294 4.886606 1.550301 3.890823 5.318962 4.406100 3.959881 6.067213 5.799376 3.848362 7.031450 3.441342 2.472574 0.965400 0.000000 5.333882 4.936182 6.100715 6.324592 4.407075 3.682287 4.209757 4.718604 1.818786 0.975120 4.420750 3.669831 2.851022 2.997879 4.931329 3.532103 2.793099 3.091274 4.201732 4.946813 0.000000 5.172253 4.528352 5.970881 6.168653 4.496860 3.827089 4.342952 4.243489 2.091024 1.536291 4.599055 3.872079 3.075062 2.912447 4.931821 3.849765 2.939189 2.916971 3.632285 4.333009 0.977967 0.000000 3.734626 2.858027 3.941041 5.013786 3.896240 3.275556 4.419144 4.760982 4.687593 3.315004 5.447461 5.262247 2.709281 1.734591 5.559277 3.235521 5.280944 4.954921 4.579077 5.340802 3.776057 3.222794 0.000000 2.937633 1.967822 3.184882 4.162943 3.392499 2.993450 3.962062 4.307884 4.848485 3.763274 5.050141 5.015367 2.919240 2.067809 5.051709 3.499048 5.292516 4.894262 4.310861 5.084337 4.267175 3.731862 0.969509 0.000000 4.080161 3.051890 4.567896 5.240478 4.129907 3.549086 4.430900 4.198849 4.079522 3.030339 5.227861 4.898231 3.005097 2.148103 5.292865 3.701032 4.657173 4.254499 3.856506 4.567356 3.253631 2.524212 0.982131 1.531765 0.000000 4.998646 3.926048 5.843842 5.890224 4.850925 4.396951 4.758222 3.484974 3.217018 3.128108 5.052121 4.465213 3.989317 3.434268 5.033443 4.833300 3.680723 3.131293 2.782996 3.317538 2.811202 1.850766 2.771368 3.107183 1.795363 0.000000 5.848189 4.680650 6.660489 6.699681 5.793697 5.348043 5.696141 4.027142 3.941913 3.942170 5.922258 5.304057 4.876518 4.261616 5.838599 5.675559 4.360147 3.754044 3.227867 3.515384 3.506294 2.535494 3.374500 3.763328 2.409464 0.965157 0.000000 4.673947 3.601515 5.693650 5.369342 4.582180 4.322733 4.340406 2.538041 2.996883 3.471054 4.455147 3.897581 4.260495 3.811200 4.299945 5.180898 3.206241 2.473341 1.806637 2.373127 3.163596 2.320718 3.246691 3.306083 2.348687 0.981333 1.555560 0.000000 3.489891 3.300915 4.825491 2.862960 3.773915 4.475610 3.174593 1.833215 4.725909 5.800821 2.788046 3.173649 5.686005 5.667357 1.842178 6.528391 4.158214 3.595987 2.805529 3.218906 5.925664 5.630477 5.659499 4.980440 5.365212 5.091495 5.732169 4.221754 0.000000 4.297047 4.148697 5.574738 3.450951 4.646693 5.400930 4.027354 2.481590 5.503355 6.727081 3.483160 3.893860 6.644267 6.630286 2.505512 7.477685 4.836652 4.266276 3.414930 3.597241 6.806949 6.506058 6.570679 5.868512 6.260408 5.899320 6.466631 4.986808 0.965455 0.000000 2.774226 2.764744 4.028668 1.967529 3.332688 4.133079 2.954851 2.476416 5.165634 5.890944 2.981671 3.552164 5.458641 5.418754 2.166436 6.227857 4.728565 4.228203 3.430269 3.945827 6.162640 5.877973 5.413847 4.631710 5.285277 5.338711 6.029988 4.563699 0.970410 1.547431 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1561,-.5156,-.0635;1.3008,-.4951,-1.188;2.9181,-1.6836,-.0677;2.9734,.6304,-.0899;1.3625,-.4728,1.2042;.6574,-1.1996,1.2834;.9353,.4524,1.4385;-.4978,2.2264,-1.2265;-2.5762,.7808,1.3529;-2.1981,-1.4602,1.3709;.3893,1.7795,1.7665;-.5973,1.7331,1.7004;-.4851,-2.2782,1.3032;-.5762,-2.5138,.3441;.6579,2.312,.9893;-.2575,-3.0934,1.7689;-2.2969,1.7213,1.3121;-2.1357,1.8807,.3608;-1.4384,1.9912,-1.3673;-1.7914,2.6688,-1.9574;-3.0158,-.9733,1.1582;-2.9959,-.9009,.1831;-.6986,-2.5277,-1.3861;.116,-2.0259,-1.5423;-1.4068,-1.8619,-1.5266;-2.6048,-.526,-1.5866;-3.2433,-.5133,-2.3103;-2.1758,.3565,-1.5867;1.1775,2.7698,-.7177;1.5225,3.6408,-.9508;1.9326,2.1615,-.7559; 0.5309522 0.4132732 0.3290501 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= 394 RedAO= T EigKep= 1.82D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04297745400 -1013.04297745 1 1.009733842445e+03 -4.592453961155e+03 1.473734862857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT154.200S Fri Sep 30 02:40:03 2022 -24.65570 -24.65195 -24.64913 -19.16472 -19.14261 -19.14057 -19.13468 -19.13325 -19.12802 -19.12266 -19.11579 -19.11446 -6.87195 -1.21026 -1.16729 -1.16365 -1.06468 -1.03467 -1.03160 -1.02479 -1.01682 -1.01637 -1.00852 -1.00289 -0.99326 -0.59504 -0.58378 -0.55398 -0.54824 -0.54491 -0.54242 -0.54122 -0.53191 -0.52809 -0.52479 -0.52035 -0.51085 -0.50258 -0.44722 -0.44313 -0.43087 -0.42580 -0.42012 -0.41629 -0.41142 -0.40670 -0.40170 -0.39664 -0.39603 -0.38518 -0.37946 -0.37364 -0.36810 -0.34105 -0.33918 -0.33440 -0.33078 -0.32859 -0.32358 -0.31795 -0.31443 -0.00534 0.01928 0.02343 0.03306 0.05544 0.06457 0.07081 0.08023 0.08884 0.10228 0.10938 0.11397 0.12002 0.12862 0.13309 0.14066 0.14650 0.15302 0.16038 0.16226 0.16966 0.17500 0.18308 0.18417 0.18763 0.19800 0.19925 0.20369 0.20889 0.21219 0.22060 0.22593 0.23193 0.23360 0.23931 0.24507 0.24725 0.25084 0.25253 0.25879 0.26314 0.26452 0.27470 0.27939 0.28071 0.28361 0.28919 0.29171 0.29540 0.30156 0.30842 0.31380 0.31479 0.31632 0.32966 0.33716 0.34488 0.35585 0.35773 0.36979 0.38160 0.39259 0.40825 0.41076 0.41944 0.44386 0.45355 0.46251 0.46657 0.48163 0.49646 0.50178 0.50888 0.51490 0.52509 0.53520 0.54608 0.55060 0.55452 0.56429 0.57181 0.57509 0.58262 0.59337 0.60998 0.62003 0.62934 0.63612 0.64544 0.66220 0.67010 0.68596 0.69512 0.71715 0.75379 0.77719 0.92903 0.93909 0.95544 0.96533 0.97029 0.98224 0.98967 0.99675 1.00454 1.01880 1.02553 1.03403 1.04021 1.05097 1.05801 1.06212 1.06284 1.07044 1.07630 1.08647 1.09339 1.11051 1.11393 1.12065 1.13197 1.13413 1.14456 1.15664 1.17990 1.22653 1.25060 1.26094 1.26669 1.28667 1.29283 1.30668 1.31473 1.31766 1.32284 1.33599 1.33728 1.34648 1.35864 1.37021 1.38090 1.38665 1.39238 1.40209 1.40961 1.41314 1.41811 1.42950 1.44436 1.45614 1.46129 1.48699 1.49147 1.49600 1.50938 1.52190 1.53890 1.55140 1.56415 1.57640 1.58041 1.58451 1.60068 1.60757 1.61521 1.63846 1.64770 1.66119 1.66961 1.67659 1.69733 1.71619 1.73410 1.75435 1.75688 1.78968 1.80003 1.81818 1.83686 1.84773 1.88052 1.98175 1.99869 2.02583 2.03103 2.04197 2.05231 2.05882 2.12140 2.16887 2.19486 2.20489 2.22616 2.25205 2.27637 2.28274 2.32388 2.33588 2.34935 2.35463 2.38095 2.38819 2.41400 2.42123 2.45200 2.47918 2.54078 2.55029 2.58868 2.62568 2.66900 2.68952 2.70325 2.70920 2.71511 2.72528 2.74481 2.77016 2.78561 2.80033 2.83455 2.85619 2.87605 2.92135 3.07896 3.08377 3.09503 3.09872 3.10961 3.11080 3.12083 3.13145 3.13441 3.14492 3.15255 3.16244 3.17498 3.18607 3.19284 3.21715 3.23981 3.26322 3.30324 3.31398 3.31938 3.32589 3.34282 3.35336 3.35642 3.37667 3.46644 3.61311 3.67724 3.70604 3.70733 3.71803 3.72583 3.73351 3.75585 3.77447 3.79529 3.80606 3.81250 3.81788 3.83425 3.83640 3.87684 3.90399 3.90825 3.91915 3.92154 3.93706 3.94165 3.94498 3.94958 3.95426 3.96833 3.97460 4.08639 4.23817 4.25791 4.38316 4.63873 4.65277 4.99751 5.00329 5.01360 5.02440 5.03434 5.03927 5.05970 5.06994 5.12067 5.36486 5.38995 5.40779 5.43428 5.44857 5.45318 5.47629 5.52467 5.54603 5.63010 5.65428 5.66426 5.66777 5.68031 5.72313 5.74122 5.76769 5.78881 6.31142 6.32662 6.34973 6.39452 6.43021 6.44655 6.50074 6.60789 6.61981 14.54395 49.88921 49.90201 49.90747 49.91635 49.92164 49.93738 49.94461 49.95577 49.97829 66.82582 66.83473 66.85673 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.906035 -0.415417 -0.365129 -0.418803 -0.895720 0.557682 0.600038 0.407792 0.400432 0.364971 -0.797273 0.428932 -0.782567 0.422125 0.378434 0.358128 -0.785299 0.374025 -0.739377 0.347855 -0.730819 0.365505 -0.679656 0.293644 0.395255 -0.746708 0.351903 0.406608 -0.702390 0.368813 0.330978 -0.00000 -3.1660 4.7015 -5.6731 8.0194 -104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677 -20.3126 18.0209 2.2918 7.9891 17.9256 -25.8677 -19.7901 69.9826 -40.7725 26.4656 36.5513 -80.0047 -13.0821 -4.2975 -17.8235 6.6470 -2234.3338 -1154.6505 -761.8103 57.6367 236.4958 85.3430 -301.9011 89.6515 -112.0642 -590.6385 -418.5312 -348.1502 -38.9635 20.0894 -13.0655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429775 RMSD=2.129e-09 Dipole=-0.5981459,-0.1266713,3.095277 Quadrupole=0.3787326,-26.9702025,26.5914699,4.5652601,3.7988172,5.9506805 PG=C01 [X(B1F3H18O9)] 0 0.7322264274 1.9420539864 -0.9883471256 0 -0.2972918927 1.8812777633 -0.0225448953 0 0.3590195624 2.7944026753 -2.027238727 0 1.9172188077 2.3792775691 -0.3665013287 0 0.9991008738 0.5860009219 -1.561478698 0 0.1805981659 0.1237561193 -1.9462788739 0 1.5093226862 -0.0769671081 -0.934093018 0 0.5347524947 -0.0960668084 2.4352471553 0 -0.1897706429 -2.9150338719 0.2924354339 0 -1.4702802361 -2.1645119402 -1.4286456604 0 2.272717301 -0.9697198371 -0.0468801014 0 1.681038631 -1.7153048539 0.2252422249 0 -1.1364464179 -0.5844916469 -2.4288585344 0 -1.8424504332 -0.0722463904 -1.9568254489 0 2.3647661244 -0.4272376757 0.7635914653 0 -1.3146409357 -0.4964817153 -3.3742152749 0 0.5639825783 -2.8597061709 0.9193676347 0 0.2595370773 -2.2298811335 1.6027305807 0 -0.1969793459 -0.7243568403 2.6076195796 0 -0.2422416584 -0.8153465243 3.5676555699 0 -1.6934168501 -2.8010367229 -0.724440475 0 -2.1435168532 -2.2535300208 -0.0505969331 0 -2.8201199988 0.8017049305 -0.8214054347 0 -2.1330763397 1.4408938594 -0.5777758371 0 -2.8280088448 0.1760641385 -0.064376258 0 -2.6091483659 -1.0244933173 1.2524727129 0 -3.3189295951 -1.1341208671 1.8972372642 0 -1.7928607842 -0.8600226501 1.7717395285 0 2.0555968652 0.8529306538 2.0516920613 0 2.6977588461 1.0828557069 2.7349680032 0 2.0335913271 1.6046216226 1.4383628741 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8424,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 9Agua-BF3 CONF77 water 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 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.9646562136 31 31 31 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) -0.0346224549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412932 0.000000 1.394660 2.298552 0.000000 1.407858 2.295728 2.314814 0.000000 1.496189 2.393051 2.345991 2.342382 0.000000 2.127941 2.649153 2.677824 3.255599 1.015720 0.000000 2.164086 2.815937 3.280690 2.553758 1.045689 1.682355 0.000000 3.989227 3.262351 5.319725 3.986018 4.081011 4.401309 3.507507 0.000000 5.107033 4.807846 6.187061 5.736143 4.136140 3.792527 3.527877 3.614298 0.000000 4.680682 4.440882 5.319350 5.766223 3.698758 2.868713 3.671575 4.819574 2.272687 0.000000 3.426062 3.838454 4.663977 3.382946 2.517216 3.029912 1.472048 3.153529 3.156458 4.164953 0.000000 3.968541 4.112250 5.211417 4.143857 2.992226 3.216982 2.014372 2.969853 2.223464 3.587191 0.989965 0.000000 3.456941 3.546060 3.716806 4.728860 2.585143 1.571338 3.080909 5.166332 3.705815 1.899562 4.176676 4.032519 0.000000 3.409445 3.153603 3.615122 4.761745 2.943468 2.032549 3.504338 4.994193 3.983964 2.189762 4.624711 4.458255 0.991792 0.000000 3.368682 3.610236 4.710703 3.058421 2.880563 3.523859 1.933030 2.500611 3.596773 4.746747 0.979604 1.554484 4.740776 5.022684 0.000000 3.978503 4.233490 3.930064 5.268895 3.132281 2.158573 3.755657 6.109864 4.534209 2.567448 4.915715 4.838979 0.966022 1.570844 5.537533 0.000000 5.169582 4.909778 6.379141 5.561624 4.268117 4.154511 3.474568 3.152213 0.981962 3.183502 2.724969 1.743353 4.390749 4.672616 3.030510 5.248706 0.000000 4.933778 4.455694 6.199194 5.279217 4.299810 4.259261 3.554220 2.306944 1.545375 3.490814 2.891732 2.045221 4.572722 4.663065 2.895802 5.500245 0.977932 0.000000 4.572105 3.703668 5.845743 4.790384 4.530897 4.647564 3.984258 0.979741 3.187349 4.470658 3.634002 3.191340 5.125258 4.895608 3.170372 6.089618 2.826477 1.866765 0.000000 5.413872 4.490474 6.685405 5.508764 5.460103 5.609294 4.886606 1.550301 3.890823 5.318962 4.406100 3.959881 6.067213 5.799376 3.848362 7.031450 3.441342 2.472574 0.965400 0.000000 5.333882 4.936182 6.100715 6.324592 4.407075 3.682287 4.209757 4.718604 1.818786 0.975120 4.420750 3.669831 2.851022 2.997879 4.931329 3.532103 2.793099 3.091274 4.201732 4.946813 0.000000 5.172253 4.528352 5.970881 6.168653 4.496860 3.827089 4.342952 4.243489 2.091024 1.536291 4.599055 3.872079 3.075062 2.912447 4.931821 3.849765 2.939189 2.916971 3.632285 4.333009 0.977967 0.000000 3.734626 2.858027 3.941041 5.013786 3.896240 3.275556 4.419144 4.760982 4.687593 3.315004 5.447461 5.262247 2.709281 1.734591 5.559277 3.235521 5.280944 4.954921 4.579077 5.340802 3.776057 3.222794 0.000000 2.937633 1.967822 3.184882 4.162943 3.392499 2.993450 3.962062 4.307884 4.848485 3.763274 5.050141 5.015367 2.919240 2.067809 5.051709 3.499048 5.292516 4.894262 4.310861 5.084337 4.267175 3.731862 0.969509 0.000000 4.080161 3.051890 4.567896 5.240478 4.129907 3.549086 4.430900 4.198849 4.079522 3.030339 5.227861 4.898231 3.005097 2.148103 5.292865 3.701032 4.657173 4.254499 3.856506 4.567356 3.253631 2.524212 0.982131 1.531765 0.000000 4.998646 3.926048 5.843842 5.890224 4.850925 4.396951 4.758222 3.484974 3.217018 3.128108 5.052121 4.465213 3.989317 3.434268 5.033443 4.833300 3.680723 3.131293 2.782996 3.317538 2.811202 1.850766 2.771368 3.107183 1.795363 0.000000 5.848189 4.680650 6.660489 6.699681 5.793697 5.348043 5.696141 4.027142 3.941913 3.942170 5.922258 5.304057 4.876518 4.261616 5.838599 5.675559 4.360147 3.754044 3.227867 3.515384 3.506294 2.535494 3.374500 3.763328 2.409464 0.965157 0.000000 4.673947 3.601515 5.693650 5.369342 4.582180 4.322733 4.340406 2.538041 2.996883 3.471054 4.455147 3.897581 4.260495 3.811200 4.299945 5.180898 3.206241 2.473341 1.806637 2.373127 3.163596 2.320718 3.246691 3.306083 2.348687 0.981333 1.555560 0.000000 3.489891 3.300915 4.825491 2.862960 3.773915 4.475610 3.174593 1.833215 4.725909 5.800821 2.788046 3.173649 5.686005 5.667357 1.842178 6.528391 4.158214 3.595987 2.805529 3.218906 5.925664 5.630477 5.659499 4.980440 5.365212 5.091495 5.732169 4.221754 0.000000 4.297047 4.148697 5.574738 3.450951 4.646693 5.400930 4.027354 2.481590 5.503355 6.727081 3.483160 3.893860 6.644267 6.630286 2.505512 7.477685 4.836652 4.266276 3.414930 3.597241 6.806949 6.506058 6.570679 5.868512 6.260408 5.899320 6.466631 4.986808 0.965455 0.000000 2.774226 2.764744 4.028668 1.967529 3.332688 4.133079 2.954851 2.476416 5.165634 5.890944 2.981671 3.552164 5.458641 5.418754 2.166436 6.227857 4.728565 4.228203 3.430269 3.945827 6.162640 5.877973 5.413847 4.631710 5.285277 5.338711 6.029988 4.563699 0.970410 1.547431 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1561,-.5156,-.0635;1.3008,-.4951,-1.188;2.9181,-1.6836,-.0677;2.9734,.6304,-.0899;1.3625,-.4728,1.2042;.6574,-1.1996,1.2834;.9353,.4524,1.4385;-.4978,2.2264,-1.2265;-2.5762,.7808,1.3529;-2.1981,-1.4602,1.3709;.3893,1.7795,1.7665;-.5973,1.7331,1.7004;-.4851,-2.2782,1.3032;-.5762,-2.5138,.3441;.6579,2.312,.9893;-.2575,-3.0934,1.7689;-2.2969,1.7213,1.3121;-2.1357,1.8807,.3608;-1.4384,1.9912,-1.3673;-1.7914,2.6688,-1.9574;-3.0158,-.9733,1.1582;-2.9959,-.9009,.1831;-.6986,-2.5277,-1.3861;.116,-2.0259,-1.5423;-1.4068,-1.8619,-1.5266;-2.6048,-.526,-1.5866;-3.2433,-.5133,-2.3103;-2.1758,.3565,-1.5867;1.1775,2.7698,-.7177;1.5225,3.6408,-.9508;1.9326,2.1615,-.7559; 0.5309522 0.4132732 0.3290501 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= 394 RedAO= T EigKep= 1.82D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04297745400 -1013.04297745 1 1.009733842445e+03 -4.592453961155e+03 1.473734862857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.6858 161.32 0.0158 0.000 61 62 0.68049 61 64 -0.13336 -1012.76052880 2 Singlet-A 7.7688 159.59 0.0336 0.000 60 62 0.67918 60 64 -0.12475 3 Singlet-A 7.8434 158.07 0.0370 0.000 59 62 0.66720 59 63 -0.15355 4 Singlet-A 7.9448 156.06 0.0091 0.000 56 62 0.13309 58 62 0.64164 58 64 -0.14732 5 Singlet-A 8.0657 153.72 0.0170 0.000 56 62 -0.17383 57 62 0.64316 58 62 0.12206 6 Singlet-A 8.1215 152.66 0.0813 0.000 55 62 -0.18760 56 62 0.58870 56 64 -0.10778 57 62 0.22523 58 62 -0.10322 7 Singlet-A 8.1915 151.36 0.1113 0.000 54 62 0.11813 55 62 0.60784 55 63 0.19106 56 62 0.21290 8 Singlet-A 8.3193 149.03 0.1022 0.000 54 62 0.64331 54 63 -0.15648 55 62 -0.11834 55 63 0.10067 57 63 -0.10809 9 Singlet-A 8.5056 145.77 0.0033 0.000 61 63 0.67578 10 Singlet-A 8.5920 144.30 0.0047 0.000 60 63 0.60309 61 62 0.12367 61 63 -0.10507 61 64 0.29037 11 Singlet-A 8.6119 143.97 0.0057 0.000 60 63 -0.31853 61 64 0.59225 61 66 -0.12961 12 Singlet-A 8.6629 143.12 0.0209 0.000 59 62 0.17080 59 63 0.66848 13 Singlet-A 8.7110 142.33 0.0133 0.000 60 62 0.13377 60 64 0.66456 60 66 -0.12185 14 Singlet-A 8.8061 140.79 0.0010 0.000 58 62 0.10453 58 64 0.16714 59 64 0.63642 15 Singlet-A 8.8313 140.39 0.0013 0.000 55 62 0.10437 56 62 -0.12054 57 63 -0.39969 58 63 0.51116 16 Singlet-A 8.8424 140.22 0.0074 0.000 53 62 0.11919 54 62 0.10349 56 63 0.12825 57 63 0.43896 58 63 0.35825 61 65 -0.29648 17 Singlet-A 8.8565 139.99 0.0182 0.000 57 63 0.28387 58 63 0.15471 58 64 0.10863 59 64 -0.12035 61 65 0.56347 61 68 0.12404 18 Singlet-A 8.8939 139.40 0.0045 0.000 58 62 0.15721 58 64 0.58163 58 66 -0.15915 59 64 -0.20212 61 65 -0.15229 19 Singlet-A 8.9443 138.62 0.0217 0.000 60 65 0.65744 60 68 0.13763 61 65 0.11687 20 Singlet-A 8.9688 138.24 0.0139 0.000 53 62 0.12218 54 62 0.12129 55 62 0.13386 55 63 -0.35324 56 63 0.43917 57 64 -0.20025 58 63 -0.17604 59 65 0.10397 PT7143.900S Fri Sep 30 02:56:35 2022 -24.65570 -24.65195 -24.64913 -19.16472 -19.14261 -19.14057 -19.13468 -19.13325 -19.12802 -19.12266 -19.11579 -19.11446 -6.87195 -1.21026 -1.16729 -1.16365 -1.06468 -1.03467 -1.03160 -1.02479 -1.01682 -1.01637 -1.00852 -1.00289 -0.99326 -0.59504 -0.58378 -0.55398 -0.54824 -0.54491 -0.54242 -0.54122 -0.53191 -0.52809 -0.52479 -0.52035 -0.51085 -0.50258 -0.44722 -0.44313 -0.43087 -0.42580 -0.42012 -0.41629 -0.41142 -0.40670 -0.40170 -0.39664 -0.39603 -0.38518 -0.37946 -0.37364 -0.36810 -0.34105 -0.33918 -0.33440 -0.33078 -0.32859 -0.32358 -0.31795 -0.31443 -0.00534 0.01928 0.02343 0.03306 0.05544 0.06457 0.07081 0.08023 0.08884 0.10228 0.10938 0.11397 0.12002 0.12862 0.13309 0.14066 0.14650 0.15302 0.16038 0.16226 0.16966 0.17500 0.18308 0.18417 0.18763 0.19800 0.19925 0.20369 0.20889 0.21219 0.22060 0.22593 0.23193 0.23360 0.23931 0.24507 0.24725 0.25084 0.25253 0.25879 0.26314 0.26452 0.27470 0.27939 0.28071 0.28361 0.28919 0.29171 0.29540 0.30156 0.30842 0.31380 0.31479 0.31632 0.32966 0.33716 0.34488 0.35585 0.35773 0.36979 0.38160 0.39259 0.40825 0.41076 0.41944 0.44386 0.45355 0.46251 0.46657 0.48163 0.49646 0.50178 0.50888 0.51490 0.52509 0.53520 0.54608 0.55060 0.55452 0.56429 0.57181 0.57509 0.58262 0.59337 0.60998 0.62003 0.62934 0.63612 0.64544 0.66220 0.67010 0.68596 0.69512 0.71715 0.75379 0.77719 0.92903 0.93909 0.95544 0.96533 0.97029 0.98224 0.98967 0.99675 1.00454 1.01880 1.02553 1.03403 1.04021 1.05097 1.05801 1.06212 1.06284 1.07044 1.07630 1.08647 1.09339 1.11051 1.11393 1.12065 1.13197 1.13413 1.14456 1.15664 1.17990 1.22653 1.25060 1.26094 1.26669 1.28667 1.29283 1.30668 1.31473 1.31766 1.32284 1.33599 1.33728 1.34648 1.35864 1.37021 1.38090 1.38665 1.39238 1.40209 1.40961 1.41314 1.41811 1.42950 1.44436 1.45614 1.46129 1.48699 1.49147 1.49600 1.50938 1.52190 1.53890 1.55140 1.56415 1.57640 1.58041 1.58451 1.60068 1.60757 1.61521 1.63846 1.64770 1.66119 1.66961 1.67659 1.69733 1.71619 1.73410 1.75435 1.75688 1.78968 1.80003 1.81818 1.83686 1.84773 1.88052 1.98175 1.99869 2.02583 2.03103 2.04197 2.05231 2.05882 2.12140 2.16887 2.19486 2.20489 2.22616 2.25205 2.27637 2.28274 2.32388 2.33588 2.34935 2.35463 2.38095 2.38819 2.41400 2.42123 2.45200 2.47918 2.54078 2.55029 2.58868 2.62568 2.66900 2.68952 2.70325 2.70920 2.71511 2.72528 2.74481 2.77016 2.78561 2.80033 2.83455 2.85619 2.87605 2.92135 3.07896 3.08377 3.09503 3.09872 3.10961 3.11080 3.12083 3.13145 3.13441 3.14492 3.15255 3.16244 3.17498 3.18607 3.19284 3.21715 3.23981 3.26322 3.30324 3.31398 3.31938 3.32589 3.34282 3.35336 3.35642 3.37667 3.46644 3.61311 3.67724 3.70604 3.70733 3.71803 3.72583 3.73351 3.75585 3.77447 3.79529 3.80606 3.81250 3.81788 3.83425 3.83640 3.87684 3.90399 3.90825 3.91915 3.92154 3.93706 3.94165 3.94498 3.94958 3.95426 3.96833 3.97460 4.08639 4.23817 4.25791 4.38316 4.63873 4.65277 4.99751 5.00329 5.01360 5.02440 5.03434 5.03927 5.05970 5.06994 5.12067 5.36486 5.38995 5.40779 5.43428 5.44857 5.45318 5.47629 5.52467 5.54603 5.63010 5.65428 5.66426 5.66777 5.68031 5.72313 5.74122 5.76769 5.78881 6.31142 6.32662 6.34973 6.39452 6.43021 6.44655 6.50074 6.60789 6.61981 14.54395 49.88921 49.90201 49.90747 49.91635 49.92164 49.93738 49.94461 49.95577 49.97829 66.82582 66.83473 66.85673 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.906035 -0.415417 -0.365129 -0.418803 -0.895720 0.557682 0.600038 0.407792 0.400432 0.364971 -0.797273 0.428932 -0.782567 0.422125 0.378434 0.358128 -0.785299 0.374025 -0.739377 0.347855 -0.730819 0.365505 -0.679656 0.293644 0.395255 -0.746708 0.351903 0.406608 -0.702390 0.368813 0.330978 -0.00000 -3.1660 4.7015 -5.6731 8.0194 -104.2630 -65.9295 -81.6586 7.9891 17.9256 -25.8677 -20.3126 18.0209 2.2918 7.9891 17.9256 -25.8677 -19.7901 69.9826 -40.7725 26.4656 36.5513 -80.0047 -13.0821 -4.2975 -17.8235 6.6470 -2234.3338 -1154.6505 -761.8103 57.6367 236.4958 85.3430 -301.9011 89.6515 -112.0642 -590.6385 -418.5312 -348.1502 -38.9635 20.0894 -13.0655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429775 RMSD=2.129e-09 PG=C01 [X(B1F3H18O9)] 0 0.7322264274 1.9420539864 -0.9883471256 0 -0.2972918927 1.8812777633 -0.0225448953 0 0.3590195624 2.7944026753 -2.027238727 0 1.9172188077 2.3792775691 -0.3665013287 0 0.9991008738 0.5860009219 -1.561478698 0 0.1805981659 0.1237561193 -1.9462788739 0 1.5093226862 -0.0769671081 -0.934093018 0 0.5347524947 -0.0960668084 2.4352471553 0 -0.1897706429 -2.9150338719 0.2924354339 0 -1.4702802361 -2.1645119402 -1.4286456604 0 2.272717301 -0.9697198371 -0.0468801014 0 1.681038631 -1.7153048539 0.2252422249 0 -1.1364464179 -0.5844916469 -2.4288585344 0 -1.8424504332 -0.0722463904 -1.9568254489 0 2.3647661244 -0.4272376757 0.7635914653 0 -1.3146409357 -0.4964817153 -3.3742152749 0 0.5639825783 -2.8597061709 0.9193676347 0 0.2595370773 -2.2298811335 1.6027305807 0 -0.1969793459 -0.7243568403 2.6076195796 0 -0.2422416584 -0.8153465243 3.5676555699 0 -1.6934168501 -2.8010367229 -0.724440475 0 -2.1435168532 -2.2535300208 -0.0505969331 0 -2.8201199988 0.8017049305 -0.8214054347 0 -2.1330763397 1.4408938594 -0.5777758371 0 -2.8280088448 0.1760641385 -0.064376258 0 -2.6091483659 -1.0244933173 1.2524727129 0 -3.3189295951 -1.1341208671 1.8972372642 0 -1.7928607842 -0.8600226501 1.7717395285 0 2.0555968652 0.8529306538 2.0516920613 0 2.6977588461 1.0828557069 2.7349680032 0 2.0335913271 1.6046216226 1.4383628741 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7322,1.9421,-.9883;-.2973,1.8813,-.0225;.359,2.7944,-2.0272;1.9172,2.3793,-.3665;.9991,.586,-1.5615;.1806,.1238,-1.9463;1.5093,-.077,-.9341;.5348,-.0961,2.4352;-.1898,-2.915,.2924;-1.4703,-2.1645,-1.4286;2.2727,-.9697,-.0469;1.681,-1.7153,.2252;-1.1364,-.5845,-2.4289;-1.8424,-.0722,-1.9568;2.3648,-.4272,.7636;-1.3146,-.4965,-3.3742;.564,-2.8597,.9194;.2595,-2.2299,1.6027;-.197,-.7244,2.6076;-.2422,-.8153,3.5677;-1.6934,-2.801,-.7244;-2.1435,-2.2535,-.0506;-2.8201,.8017,-.8214;-2.1331,1.4409,-.5778;-2.828,.1761,-.0644;-2.6091,-1.0245,1.2525;-3.3189,-1.1341,1.8972;-1.7929,-.86,1.7717;2.0556,.8529,2.0517;2.6978,1.0829,2.735;2.0336,1.6046,1.4384; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF77 water 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 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 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 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1095.9646562136 31 31 31 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) -0.0346224549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412932 0.000000 1.394660 2.298552 0.000000 1.407858 2.295728 2.314814 0.000000 1.496189 2.393051 2.345991 2.342382 0.000000 2.127941 2.649153 2.677824 3.255599 1.015720 0.000000 2.164086 2.815937 3.280690 2.553758 1.045689 1.682355 0.000000 3.989227 3.262351 5.319725 3.986018 4.081011 4.401309 3.507507 0.000000 5.107033 4.807846 6.187061 5.736143 4.136140 3.792527 3.527877 3.614298 0.000000 4.680682 4.440882 5.319350 5.766223 3.698758 2.868713 3.671575 4.819574 2.272687 0.000000 3.426062 3.838454 4.663977 3.382946 2.517216 3.029912 1.472048 3.153529 3.156458 4.164953 0.000000 3.968541 4.112250 5.211417 4.143857 2.992226 3.216982 2.014372 2.969853 2.223464 3.587191 0.989965 0.000000 3.456941 3.546060 3.716806 4.728860 2.585143 1.571338 3.080909 5.166332 3.705815 1.899562 4.176676 4.032519 0.000000 3.409445 3.153603 3.615122 4.761745 2.943468 2.032549 3.504338 4.994193 3.983964 2.189762 4.624711 4.458255 0.991792 0.000000 3.368682 3.610236 4.710703 3.058421 2.880563 3.523859 1.933030 2.500611 3.596773 4.746747 0.979604 1.554484 4.740776 5.022684 0.000000 3.978503 4.233490 3.930064 5.268895 3.132281 2.158573 3.755657 6.109864 4.534209 2.567448 4.915715 4.838979 0.966022 1.570844 5.537533 0.000000 5.169582 4.909778 6.379141 5.561624 4.268117 4.154511 3.474568 3.152213 0.981962 3.183502 2.724969 1.743353 4.390749 4.672616 3.030510 5.248706 0.000000 4.933778 4.455694 6.199194 5.279217 4.299810 4.259261 3.554220 2.306944 1.545375 3.490814 2.891732 2.045221 4.572722 4.663065 2.895802 5.500245 0.977932 0.000000 4.572105 3.703668 5.845743 4.790384 4.530897 4.647564 3.984258 0.979741 3.187349 4.470658 3.634002 3.191340 5.125258 4.895608 3.170372 6.089618 2.826477 1.866765 0.000000 5.413872 4.490474 6.685405 5.508764 5.460103 5.609294 4.886606 1.550301 3.890823 5.318962 4.406100 3.959881 6.067213 5.799376 3.848362 7.031450 3.441342 2.472574 0.965400 0.000000 5.333882 4.936182 6.100715 6.324592 4.407075 3.682287 4.209757 4.718604 1.818786 0.975120 4.420750 3.669831 2.851022 2.997879 4.931329 3.532103 2.793099 3.091274 4.201732 4.946813 0.000000 5.172253 4.528352 5.970881 6.168653 4.496860 3.827089 4.342952 4.243489 2.091024 1.536291 4.599055 3.872079 3.075062 2.912447 4.931821 3.849765 2.939189 2.916971 3.632285 4.333009 0.977967 0.000000 3.734626 2.858027 3.941041 5.013786 3.896240 3.275556 4.419144 4.760982 4.687593 3.315004 5.447461 5.262247 2.709281 1.734591 5.559277 3.235521 5.280944 4.954921 4.579077 5.340802 3.776057 3.222794 0.000000 2.937633 1.967822 3.184882 4.162943 3.392499 2.993450 3.962062 4.307884 4.848485 3.763274 5.050141 5.015367 2.919240 2.067809 5.051709 3.499048 5.292516 4.894262 4.310861 5.084337 4.267175 3.731862 0.969509 0.000000 4.080161 3.051890 4.567896 5.240478 4.129907 3.549086 4.430900 4.198849 4.079522 3.030339 5.227861 4.898231 3.005097 2.148103 5.292865 3.701032 4.657173 4.254499 3.856506 4.567356 3.253631 2.524212 0.982131 1.531765 0.000000 4.998646 3.926048 5.843842 5.890224 4.850925 4.396951 4.758222 3.484974 3.217018 3.128108 5.052121 4.465213 3.989317 3.434268 5.033443 4.833300 3.680723 3.131293 2.782996 3.317538 2.811202 1.850766 2.771368 3.107183 1.795363 0.000000 5.848189 4.680650 6.660489 6.699681 5.793697 5.348043 5.696141 4.027142 3.941913 3.942170 5.922258 5.304057 4.876518 4.261616 5.838599 5.675559 4.360147 3.754044 3.227867 3.515384 3.506294 2.535494 3.374500 3.763328 2.409464 0.965157 0.000000 4.673947 3.601515 5.693650 5.369342 4.582180 4.322733 4.340406 2.538041 2.996883 3.471054 4.455147 3.897581 4.260495 3.811200 4.299945 5.180898 3.206241 2.473341 1.806637 2.373127 3.163596 2.320718 3.246691 3.306083 2.348687 0.981333 1.555560 0.000000 3.489891 3.300915 4.825491 2.862960 3.773915 4.475610 3.174593 1.833215 4.725909 5.800821 2.788046 3.173649 5.686005 5.667357 1.842178 6.528391 4.158214 3.595987 2.805529 3.218906 5.925664 5.630477 5.659499 4.980440 5.365212 5.091495 5.732169 4.221754 0.000000 4.297047 4.148697 5.574738 3.450951 4.646693 5.400930 4.027354 2.481590 5.503355 6.727081 3.483160 3.893860 6.644267 6.630286 2.505512 7.477685 4.836652 4.266276 3.414930 3.597241 6.806949 6.506058 6.570679 5.868512 6.260408 5.899320 6.466631 4.986808 0.965455 0.000000 2.774226 2.764744 4.028668 1.967529 3.332688 4.133079 2.954851 2.476416 5.165634 5.890944 2.981671 3.552164 5.458641 5.418754 2.166436 6.227857 4.728565 4.228203 3.430269 3.945827 6.162640 5.877973 5.413847 4.631710 5.285277 5.338711 6.029988 4.563699 0.970410 1.547431 0.000000 BF3H18O9 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1561,-.5156,-.0635;1.3008,-.4951,-1.188;2.9181,-1.6836,-.0677;2.9734,.6304,-.0899;1.3625,-.4728,1.2042;.6574,-1.1996,1.2834;.9353,.4524,1.4385;-.4978,2.2264,-1.2265;-2.5762,.7808,1.3529;-2.1981,-1.4602,1.3709;.3893,1.7795,1.7665;-.5973,1.7331,1.7004;-.4851,-2.2782,1.3032;-.5762,-2.5138,.3441;.6579,2.312,.9893;-.2575,-3.0934,1.7689;-2.2969,1.7213,1.3121;-2.1357,1.8807,.3608;-1.4384,1.9912,-1.3673;-1.7914,2.6688,-1.9574;-3.0158,-.9733,1.1582;-2.9959,-.9009,.1831;-.6986,-2.5277,-1.3861;.116,-2.0259,-1.5423;-1.4068,-1.8619,-1.5266;-2.6048,-.526,-1.5866;-3.2433,-.5133,-2.3103;-2.1758,.3565,-1.5867;1.1775,2.7698,-.7177;1.5225,3.6408,-.9508;1.9326,2.1615,-.7559; 0.5309522 0.4132732 0.3290501 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= 669 RedAO= T EigKep= 4.73D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 737 733 737 737 737 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04986300653 -1013.08892607337 -0.039063066843 -1013.08910233504 -0.000176261671 -1013.08926471004 -0.000162374997 -1013.08927479483 -0.000010084796 -1013.08927567352 -0.000000878689 -1013.08927570393 -0.000000030405 -1013.08927571420 -0.000000010277 -1013.08927571410 0.000000000107 -1013.08927571 9 1.009605764544e+03 -4.592770478555e+03 1.474133159898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3130.400S Fri Sep 30 03:04:15 2022 -24.65357 -24.64975 -24.64705 -19.16256 -19.14232 -19.13998 -19.13452 -19.13306 -19.12766 -19.12250 -19.11579 -19.11427 -6.86134 -1.20615 -1.16394 -1.16034 -1.06239 -1.03375 -1.03052 -1.02386 -1.01580 -1.01533 -1.00740 -1.00174 -0.99214 -0.59152 -0.58151 -0.55272 -0.54692 -0.54407 -0.54149 -0.53856 -0.53066 -0.52626 -0.52366 -0.51925 -0.50780 -0.49965 -0.44682 -0.44268 -0.42985 -0.42444 -0.41925 -0.41597 -0.41096 -0.40650 -0.40150 -0.39606 -0.39530 -0.38494 -0.37868 -0.37339 -0.36766 -0.34093 -0.33937 -0.33469 -0.33067 -0.32894 -0.32374 -0.31814 -0.31472 -0.00597 0.01817 0.02274 0.03221 0.05377 0.06297 0.06934 0.07763 0.08671 0.10043 0.10728 0.11243 0.11773 0.12613 0.13015 0.13827 0.14509 0.15095 0.15847 0.15986 0.16732 0.17038 0.18072 0.18135 0.18360 0.19419 0.19497 0.20009 0.20252 0.20555 0.21688 0.22142 0.22685 0.23003 0.23191 0.24243 0.24531 0.24635 0.24825 0.25303 0.25785 0.25882 0.26372 0.27202 0.27514 0.27886 0.28216 0.28348 0.28838 0.29437 0.29781 0.30072 0.30267 0.30991 0.31419 0.32398 0.33613 0.34161 0.34368 0.36108 0.36991 0.38141 0.39341 0.39373 0.40302 0.41466 0.42015 0.42297 0.43665 0.45237 0.46092 0.47172 0.47685 0.47767 0.48275 0.49944 0.50267 0.50570 0.52028 0.52266 0.53023 0.53183 0.53736 0.55178 0.55701 0.56406 0.56826 0.57264 0.57433 0.58959 0.59383 0.60045 0.60835 0.61595 0.62057 0.63289 0.64112 0.64885 0.65988 0.67025 0.68355 0.68965 0.69746 0.70930 0.72314 0.73109 0.74525 0.74806 0.75343 0.76029 0.76753 0.77381 0.79085 0.79808 0.81673 0.82560 0.83272 0.83952 0.85162 0.86006 0.86237 0.86524 0.87842 0.88291 0.88542 0.89389 0.90036 0.90884 0.91730 0.92270 0.92355 0.93429 0.94371 0.95530 0.96578 0.96930 0.97853 0.98272 0.98412 0.99256 1.00268 1.00611 1.01100 1.01975 1.02839 1.03147 1.03735 1.04604 1.05592 1.06146 1.06778 1.06860 1.07819 1.08886 1.09601 1.10719 1.11477 1.11621 1.12466 1.13908 1.14410 1.14737 1.15446 1.16116 1.16627 1.17576 1.18049 1.18903 1.20542 1.20871 1.21430 1.23378 1.23573 1.24826 1.25314 1.26004 1.26359 1.27045 1.28533 1.28846 1.30420 1.30653 1.31100 1.31749 1.32288 1.33058 1.34309 1.34566 1.35374 1.36178 1.37209 1.37434 1.38479 1.39576 1.39762 1.40072 1.41393 1.42109 1.43047 1.43422 1.44632 1.45056 1.45497 1.46212 1.48178 1.48765 1.50342 1.50526 1.52053 1.53323 1.53678 1.54445 1.55275 1.56081 1.56797 1.57181 1.58346 1.59335 1.60102 1.61373 1.63918 1.65488 1.66015 1.67135 1.67817 1.69153 1.70342 1.71113 1.73070 1.73823 1.75035 1.75545 1.77133 1.79040 1.79841 1.82986 1.84250 1.85206 1.87866 1.90661 1.93256 1.94559 1.97187 1.98721 2.02427 2.03141 2.04837 2.06066 2.07093 2.07598 2.10281 2.11552 2.12121 2.12671 2.16405 2.18088 2.20167 2.22278 2.24333 2.26052 2.27734 2.30012 2.33093 2.34892 2.35259 2.36249 2.38651 2.44202 2.52510 2.57136 2.63090 2.64102 2.69688 2.71800 2.74249 2.74980 2.75473 2.76334 2.77845 2.79252 2.79889 2.82840 2.83553 2.84329 2.87710 2.88910 2.89458 2.92143 2.94391 2.96469 2.96894 2.98625 3.09989 3.11927 3.14068 3.15359 3.17763 3.18489 3.21891 3.23671 3.26059 3.26340 3.27600 3.29604 3.31120 3.31769 3.32427 3.34025 3.34657 3.36242 3.37546 3.37817 3.38829 3.39564 3.40850 3.41500 3.42571 3.43166 3.44114 3.45236 3.46392 3.46690 3.48133 3.48855 3.49242 3.50694 3.51341 3.51712 3.52307 3.53644 3.53949 3.54764 3.57913 3.59051 3.59551 3.61325 3.63971 3.65560 3.68806 3.69663 3.79059 3.82342 3.83921 3.86854 3.88586 3.92487 3.94983 3.98314 3.98673 4.01035 4.01919 4.03112 4.05629 4.08393 4.09604 4.12057 4.13392 4.15153 4.16381 4.18170 4.19060 4.20262 4.20344 4.23227 4.23511 4.25336 4.26431 4.28724 4.33157 4.33982 4.34761 4.36630 4.37722 4.38445 4.40615 4.40864 4.43029 4.59967 4.63698 4.64225 4.64416 4.65509 4.66214 4.66641 4.68641 4.69835 4.71887 4.72290 4.73027 4.74215 4.75390 4.76285 4.77336 4.78995 4.79935 4.81374 4.82324 4.84536 4.85081 4.86656 4.88942 4.89949 4.90993 4.91948 4.93257 4.95270 4.95686 4.96809 5.00726 5.01846 5.02853 5.03435 5.05069 5.06198 5.08021 5.10049 5.12542 5.14937 5.16593 5.17681 5.18672 5.19719 5.21384 5.23007 5.23651 5.24176 5.25679 5.26387 5.26742 5.27781 5.28749 5.29498 5.30161 5.30690 5.31850 5.33343 5.34308 5.35623 5.36081 5.38490 5.39031 5.39658 5.40902 5.41626 5.41815 5.42986 5.44103 5.45703 5.46728 5.47108 5.48233 5.48829 5.49681 5.50199 5.52112 5.53624 5.55197 5.57307 5.58357 5.59413 5.59886 5.60056 5.60876 5.61878 5.62713 5.63845 5.64963 5.66033 5.66273 5.66986 5.69828 5.73316 5.73794 5.74884 5.75799 5.77408 5.78185 5.80083 5.80966 5.81641 5.87469 5.89105 5.91133 5.91327 5.96082 5.98653 6.09345 6.40219 6.45115 6.49559 6.50679 6.54726 6.58550 6.63994 6.64693 6.64816 6.65330 6.67693 6.71032 6.73516 6.74963 6.75530 6.77046 6.86576 6.90225 6.91159 6.93742 6.95314 6.97159 6.98452 6.99661 6.99898 7.00316 7.01609 7.02543 7.04088 7.04711 7.06067 7.07290 7.09105 7.09561 7.10276 7.14067 7.14319 7.15154 7.16598 7.22164 7.34913 7.36933 7.39981 7.43451 7.44418 7.64281 8.03887 8.05623 14.37085 14.37746 14.38017 14.38628 14.39073 14.39150 14.40077 14.40266 14.41038 14.42068 14.42567 14.43208 14.43508 14.43777 14.44578 14.45369 14.46004 14.46268 14.47322 14.48052 14.48416 14.48782 14.50130 14.51815 14.53012 14.53734 14.60000 14.67326 14.67789 14.68216 14.68569 14.69322 14.70115 14.70634 14.71239 14.77990 14.94611 15.03581 15.05151 15.06185 15.07540 15.08245 15.08900 15.09419 15.09562 16.00542 19.32811 19.34749 19.35743 19.36723 19.38379 19.38689 19.40423 19.40602 19.44023 19.46378 19.49795 19.53578 19.58390 19.61016 19.62678 50.01624 50.02984 50.03780 50.05436 50.06781 50.07306 50.08303 50.10274 50.12453 66.98851 67.06358 67.07531 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.200902 -0.445040 -0.443589 -0.409908 -1.238942 0.644951 0.746593 0.433994 0.431630 0.377405 -0.915211 0.483425 -0.788809 0.485603 0.404361 0.310040 -0.875598 0.430053 -0.730915 0.301058 -0.803518 0.405581 -0.790522 0.321049 0.446234 -0.733210 0.310238 0.441765 -0.660902 0.321881 0.339401 -0.00000 -3.2837 4.6377 -5.3474 7.8030 -103.0763 -65.2719 -80.7184 7.9464 17.4266 -25.1652 -20.0541 17.7503 2.3038 7.9464 17.4266 -25.1652 -21.8935 68.3188 -38.0862 25.1060 35.8563 -77.1426 -13.8334 -3.9758 -17.3941 6.2560 -2213.0933 -1146.1485 -756.4923 58.0154 228.5342 83.8057 -293.8235 86.8994 -108.3503 -587.0224 -412.6814 -343.5389 -37.1897 19.6293 -12.9361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF77water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0892757 RMSD=9.140e-09 Dipole=-0.5726936,-0.2305218,3.0072172 Quadrupole=0.480464,-26.3883918,25.9079278,4.3637804,3.8168273,5.9168129 PG=C01 [X(B1F3H18O9)] 0 0.7322264274 1.9420539864 -0.9883471256 0 -0.2972918927 1.8812777633 -0.0225448953 0 0.3590195624 2.7944026753 -2.027238727 0 1.9172188077 2.3792775691 -0.3665013287 0 0.9991008738 0.5860009219 -1.561478698 0 0.1805981659 0.1237561193 -1.9462788739 0 1.5093226862 -0.0769671081 -0.934093018 0 0.5347524947 -0.0960668084 2.4352471553 0 -0.1897706429 -2.9150338719 0.2924354339 0 -1.4702802361 -2.1645119402 -1.4286456604 0 2.272717301 -0.9697198371 -0.0468801014 0 1.681038631 -1.7153048539 0.2252422249 0 -1.1364464179 -0.5844916469 -2.4288585344 0 -1.8424504332 -0.0722463904 -1.9568254489 0 2.3647661244 -0.4272376757 0.7635914653 0 -1.3146409357 -0.4964817153 -3.3742152749 0 0.5639825783 -2.8597061709 0.9193676347 0 0.2595370773 -2.2298811335 1.6027305807 0 -0.1969793459 -0.7243568403 2.6076195796 0 -0.2422416584 -0.8153465243 3.5676555699 0 -1.6934168501 -2.8010367229 -0.724440475 0 -2.1435168532 -2.2535300208 -0.0505969331 0 -2.8201199988 0.8017049305 -0.8214054347 0 -2.1330763397 1.4408938594 -0.5777758371 0 -2.8280088448 0.1760641385 -0.064376258 0 -2.6091483659 -1.0244933173 1.2524727129 0 -3.3189295951 -1.1341208671 1.8972372642 0 -1.7928607842 -0.8600226501 1.7717395285 0 2.0555968652 0.8529306538 2.0516920613 0 2.6977588461 1.0828557069 2.7349680032 0 2.0335913271 1.6046216226 1.4383628741