Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization 9-agua-BF3/ CONF24 gas EM64L-G16RevC.01 13-Mar-2024 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 opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.365,-.8103,.5421;1.7376,-.0802,1.7107;1.2659,-2.1601,.8718;.1344,-.3296,.1049;3.1833,-.9425,-.361;-1.4479,1.731,1.4396;.5721,-2.4057,-2.4587;-1.0654,2.219,-.5708;.2743,.4965,2.5336;-2.4595,1.2261,.4004;-.5196,.996,3.769;1.4211,-1.1932,-2.0878;2.2671,2.5183,-.2656;2.2058,1.1356,-.9452;-3.8726,-.6813,-.2157;-2.5436,-1.0069,.5337;-.5861,-.4856,-2.6547;-1.9002,-.2422,-1.8293;.4305,2.198,-1.3096;-.8702,1.3514,-1.9851;-1.5266,-.972,2.3889;-1.0918,-2.2178,1.6294;2.3165,-.5716,-.5422;-1.9409,2.015,.6518;-.6169,.7159,2.8572;.7945,-1.5209,-2.7553;1.9847,2.0836,-1.0732;-2.9403,-.4583,-.1885;-1.3397,.1399,-2.5272;-.5675,2.2358,-1.471;-1.8783,-1.7423,1.9149; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121529/Gau-287120.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121529/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 26 29 28 29 27 30 29 30 25 31 31 1.4275 1.3931 1.3916 1.4622 1.7751 0.9602 0.9718 1.9315 0.9594 1.5176 1.0288 0.9732 0.9771 1.848 0.9588 1.8912 0.9725 0.9597 1.7577 0.9818 0.959 0.99 1.7003 1.7286 0.9876 1.9547 0.9732 1.5762 1.0117 1.4078 1.0668 1.9738 0.9704 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 24 28 25 1 1 1 5 5 12 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 10 18 21 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 28 29 31 5 12 14 12 14 14 8 10 10 9 11 21 11 21 21 12 17 17 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 108.686 108.1401 110.7167 110.2539 112.3323 106.625 109.3002 162.9601 162.1311 164.0975 112.6096 104.1403 106.7158 117.0464 118.3836 95.8579 113.5666 103.9946 101.9744 105.5764 126.0181 94.4147 106.8058 98.65 121.4829 104.3603 110.4404 105.8335 105.1491 112.5528 108.1624 118.2893 99.6915 91.6234 106.3396 121.2854 117.4136 106.4604 109.888 104.7064 109.7075 105.7174 109.0163 101.2567 107.0038 103.9459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 24 2 23 23 28 26 27 29 24 24 2 23 23 28 26 27 29 6 8 9 12 14 16 17 19 20 6 8 9 12 14 16 17 19 20 25 30 25 26 27 31 29 30 30 25 30 25 26 27 31 29 30 30 4 1 8 8 6 1 2 3 1 4 1 8 8 6 1 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2232 174.5558 172.241 169.1158 180.1935 175.1779 178.3984 177.1117 191.7846 170.5297 170.614 189.8323 180.7602 170.8872 178.8376 181.4053 185.8269 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 8 10 10 10 6 6 10 10 28 28 24 24 24 7 7 12 12 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 21 2 2 2 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 25 25 25 31 31 9 9 9 5 12 14 5 12 14 5 12 14 6 11 21 7 17 7 17 7 17 13 19 13 19 13 19 9 11 21 9 11 21 19 20 19 20 6 8 15 16 18 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 6 9 11 16 22 -92.5986 27.0951 143.5692 67.6301 -164.5722 -63.8788 -54.083 73.7147 174.4081 -174.9626 -47.1649 53.5285 -57.7633 163.5569 37.3782 -54.3084 59.1339 69.2637 -177.294 -162.5988 -49.1565 64.1309 -53.3279 -62.9983 179.5429 170.1456 52.6868 -3.3703 125.3126 -102.2252 101.8897 -129.4274 3.0348 -11.9516 104.0765 -121.7513 -5.7232 -67.841 50.4577 -178.6302 66.7858 -51.3851 25.0368 136.4107 -86.6166 24.7573 -33.4625 -148.2523 82.1153 -32.6744 -0.893 -108.8972 -122.4742 129.5215 93.7607 -14.2435 -3.4835 121.4066 -105.2786 126.4298 10.0523 -115.7906 0.6888 -2.8671 113.6123 51.2026 -55.3064 -171.1617 -46.6515 64.2432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1124.4715351691 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= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00166 0.00306 0.00373 0.00496 0.00554 0.00670 0.00847 0.00856 0.01111 0.01202 0.01436 0.01638 0.01734 0.02003 0.02269 0.02487 0.02775 0.02958 0.03049 0.03248 0.03586 0.03630 0.03918 0.04123 0.04364 0.04448 0.04747 0.04757 0.04969 0.05229 0.05313 0.05586 0.05810 0.05869 0.06071 0.06196 0.06242 0.06377 0.06946 0.07339 0.07466 0.07691 0.07888 0.08198 0.08336 0.08454 0.08905 0.09082 0.09358 0.09763 0.09885 0.10232 0.10598 0.11313 0.11506 0.11674 0.12337 0.12820 0.13218 0.14725 0.16982 0.18307 0.20871 0.23891 0.33957 0.38626 0.39488 0.40637 0.43692 0.45941 0.46402 0.46996 0.47710 0.48728 0.49760 0.51286 0.51440 0.51786 0.52438 0.53875 0.55413 0.55521 0.55597 0.55704 0.55789 0.60067 -6.03409792e-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 R33 R34 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 A60 A61 A62 A63 A64 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.70788 2.67116 2.64959 2.75820 3.35286 1.81792 1.84379 3.57818 1.81715 2.93232 1.93729 1.84766 1.84702 3.55202 1.81829 3.48362 1.84805 1.81675 3.36106 1.85797 1.81839 1.88339 3.17938 3.31387 1.86220 3.48875 1.84984 3.05845 1.89857 2.68683 2.01611 3.72927 1.83812 1.83393 1.88898 1.89042 1.94137 1.91516 1.95852 1.86833 1.86637 2.81291 2.86843 2.80103 1.95631 1.81520 1.82958 2.06314 2.11881 1.63327 1.97287 1.81560 1.78775 1.88459 2.17896 1.61682 1.86332 1.70931 2.14802 1.84918 2.08658 1.91968 1.86587 2.11514 1.94788 2.14090 1.71424 1.60605 1.86031 2.10042 2.00780 1.86201 1.90203 1.83255 1.91320 1.82672 1.87981 1.80993 1.89072 1.80945 3.03368 3.14850 3.02220 2.95837 2.97650 3.10200 3.04772 3.12014 3.08498 3.31921 2.94612 2.91352 3.16820 3.27364 2.98243 3.05051 3.24513 3.24088 -1.54109 0.53425 2.58291 1.06103 -2.97371 -1.26994 -1.05803 1.19042 2.89418 3.12307 -0.91167 0.79209 -0.89850 2.93441 0.71826 -1.41125 0.83780 0.77832 3.02736 3.03100 -1.00314 1.55624 -0.76306 -0.68960 -3.00890 -2.90136 1.06253 -0.04971 2.21592 -1.75859 1.81242 -2.20514 0.10354 -0.19626 1.79079 -2.11321 -0.12616 -1.18672 0.87121 -3.12187 1.14022 -0.87837 0.84188 2.78459 -1.29827 0.64444 -1.03268 -3.00150 1.20922 -0.75960 0.08773 -1.80978 -2.11417 2.27151 1.72288 -0.17464 -0.16376 2.10994 -1.90981 2.29373 0.27648 -2.00476 0.00714 -0.03364 1.97826 0.98014 -0.91470 -2.93913 -0.99809 0.97601 0.00010 -0.00001 0.00015 -0.00013 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00010 0.00005 -0.00009 0.00024 -0.00058 0.00002 -0.00002 0.00060 0.00006 0.00042 -0.00007 0.00009 -0.00002 0.00064 0.00003 0.00011 0.00004 0.00004 0.00008 0.00005 0.00004 0.00010 0.00000 0.00078 -0.00005 -0.00070 0.00007 0.00005 -0.00003 -0.00051 0.00022 -0.00025 0.00004 0.00007 0.00000 0.00005 -0.00006 0.00007 -0.00008 0.00004 -0.00009 -0.00044 -0.00023 -0.00053 -0.00016 0.00023 0.00020 0.00031 -0.00007 -0.00050 -0.00001 -0.00001 -0.00037 -0.00030 -0.00051 0.00050 -0.00003 -0.00009 0.00047 -0.00018 -0.00074 0.00018 -0.00004 -0.00014 0.00045 0.00027 0.00010 0.00046 -0.00017 -0.00013 -0.00043 0.00004 -0.00031 -0.00024 0.00001 0.00022 0.00041 -0.00030 0.00007 -0.00000 0.00003 0.00004 -0.00003 0.00027 -0.00043 0.00059 -0.00044 -0.00040 0.00017 0.00047 0.00006 0.00070 0.00056 0.00041 0.00019 -0.00022 -0.00009 -0.00012 0.00031 0.00042 0.00046 0.00007 0.00053 0.00012 0.00017 0.00063 0.00022 0.00012 0.00057 0.00016 -0.00079 0.00050 -0.00018 0.00044 -0.00063 0.00048 -0.00059 0.00029 -0.00078 0.00016 0.00011 0.00022 0.00016 0.00027 0.00021 0.00066 -0.00013 0.00064 0.00012 -0.00066 0.00010 -0.00103 -0.00039 -0.00081 -0.00017 0.00022 0.00006 -0.00036 -0.00034 0.00000 -0.00007 -0.00062 0.00066 0.00012 0.00017 -0.00019 0.00035 -0.00001 0.00032 0.00034 0.00003 0.00005 0.00099 0.00101 -0.00249 -0.00185 -0.00277 0.00243 0.00288 -0.00051 -0.00018 -0.00066 -0.00033 0.00077 0.00100 0.00089 -0.00071 -0.00075 0.00029 -0.00003 0.00042 -0.00033 0.00027 0.00003 0.00006 -0.00076 0.00003 -0.00011 0.00006 0.00003 0.00003 -0.00004 0.00003 -0.00016 0.00003 0.00003 0.00060 0.00000 0.00003 0.00007 -0.00027 -0.00069 0.00009 0.00028 -0.00001 -0.00062 0.00015 -0.00005 0.00004 0.00013 0.00003 0.00007 -0.00001 -0.00021 0.00004 -0.00008 0.00031 -0.00007 0.00010 -0.00002 0.00007 0.00001 -0.00001 0.00023 -0.00032 -0.00021 0.00012 0.00023 0.00003 -0.00010 0.00007 0.00003 -0.00001 -0.00010 -0.00000 0.00013 -0.00000 -0.00000 0.00001 -0.00013 0.00003 0.00012 -0.00056 -0.00003 -0.00002 -0.00010 0.00003 -0.00003 0.00014 -0.00014 0.00034 -0.00005 -0.00000 -0.00014 -0.00012 0.00012 0.00030 -0.00010 0.00044 -0.00024 -0.00019 -0.00043 0.00062 -0.00053 0.00039 0.00041 -0.00033 -0.00014 0.00016 -0.00052 -0.00006 -0.00008 0.00011 0.00017 0.00012 -0.00019 0.00036 0.00014 -0.00005 -0.00013 -0.00024 -0.00002 -0.00037 -0.00048 -0.00026 -0.00041 -0.00051 -0.00030 0.00022 0.00004 0.00006 0.00021 0.00009 0.00030 0.00018 0.00050 0.00038 -0.00008 -0.00001 0.00010 0.00017 0.00020 0.00027 0.00009 0.00007 -0.00005 0.00027 0.00025 0.00013 0.00018 -0.00008 0.00026 0.00000 0.00006 0.00008 0.00041 0.00040 0.00027 -0.00012 0.00005 -0.00006 0.00010 0.00001 0.00010 -0.00031 -0.00022 0.00002 0.00005 -0.00002 0.00002 -0.00016 -0.00012 -0.00057 -0.00070 -0.00051 0.00053 0.00022 0.00010 -0.00008 -0.00000 -0.00018 -0.00058 -0.00061 -0.00070 0.00019 0.00052 0.00040 0.00002 0.00033 -0.00009 -0.00030 0.00005 0.00004 -0.00016 0.00009 0.00031 -0.00001 0.00011 0.00001 0.00060 0.00006 -0.00006 0.00008 0.00007 0.00068 0.00005 0.00007 0.00017 -0.00026 0.00008 0.00004 -0.00042 0.00006 -0.00057 0.00012 -0.00056 0.00026 -0.00012 0.00007 0.00014 -0.00001 -0.00016 -0.00002 -0.00002 0.00023 -0.00004 0.00001 -0.00045 -0.00016 -0.00052 -0.00017 0.00045 -0.00012 0.00010 0.00005 -0.00028 0.00001 -0.00011 -0.00030 -0.00028 -0.00052 0.00040 -0.00003 0.00003 0.00047 -0.00018 -0.00073 0.00004 -0.00001 -0.00002 -0.00011 0.00024 0.00007 0.00036 -0.00014 -0.00016 -0.00029 -0.00010 0.00003 -0.00028 0.00001 0.00008 0.00029 -0.00019 0.00037 -0.00010 0.00047 -0.00020 -0.00022 -0.00016 0.00019 0.00007 -0.00005 0.00001 -0.00016 0.00033 0.00022 0.00018 0.00049 0.00033 0.00030 -0.00005 0.00003 -0.00030 0.00068 0.00056 0.00041 -0.00006 0.00029 0.00009 -0.00020 0.00015 -0.00004 -0.00029 0.00006 -0.00013 -0.00057 0.00054 -0.00012 0.00065 -0.00054 0.00079 -0.00040 0.00079 -0.00040 0.00008 0.00010 0.00031 0.00033 0.00046 0.00048 0.00074 -0.00005 0.00059 0.00039 -0.00041 0.00023 -0.00085 -0.00047 -0.00055 -0.00017 0.00029 0.00014 0.00005 0.00006 0.00027 -0.00019 -0.00057 0.00060 0.00022 0.00018 -0.00009 0.00004 -0.00024 0.00033 0.00039 0.00001 0.00007 0.00083 0.00089 -0.00306 -0.00255 -0.00328 0.00296 0.00309 -0.00042 -0.00026 -0.00066 -0.00051 0.00018 0.00040 0.00019 -0.00053 -0.00023 2.70828 2.67117 2.64991 2.75812 3.35256 1.81796 1.84384 3.57801 1.81724 2.93263 1.93727 1.84777 1.84703 3.55261 1.81834 3.48356 1.84813 1.81682 3.36174 1.85802 1.81846 1.88356 3.17912 3.31395 1.86223 3.48832 1.84989 3.05788 1.89869 2.68627 2.01637 3.72915 1.83820 1.83406 1.88897 1.89026 1.94135 1.91514 1.95874 1.86829 1.86638 2.81245 2.86828 2.80051 1.95614 1.81565 1.82947 2.06324 2.11886 1.63299 1.97288 1.81549 1.78745 1.88431 2.17844 1.61722 1.86328 1.70934 2.14849 1.84900 2.08585 1.91972 1.86585 2.11512 1.94777 2.14114 1.71431 1.60641 1.86017 2.10026 2.00751 1.86190 1.90206 1.83226 1.91321 1.82680 1.88010 1.80974 1.89109 1.80935 3.03415 3.14830 3.02198 2.95820 2.97669 3.10206 3.04767 3.12015 3.08482 3.31954 2.94634 2.91370 3.16869 3.27397 2.98273 3.05046 3.24515 3.24058 -1.54041 0.53482 2.58332 1.06097 -2.97342 -1.26985 -1.05822 1.19057 2.89414 3.12278 -0.91161 0.79196 -0.89907 2.93496 0.71814 -1.41060 0.83726 0.77910 3.02696 3.03180 -1.00353 1.55632 -0.76296 -0.68929 -3.00857 -2.90090 1.06301 -0.04897 2.21587 -1.75801 1.81281 -2.20554 0.10377 -0.19711 1.79033 -2.11376 -0.12633 -1.18644 0.87135 -3.12183 1.14027 -0.87810 0.84169 2.78402 -1.29768 0.64465 -1.03249 -3.00159 1.20926 -0.75984 0.08806 -1.80939 -2.11415 2.27158 1.72371 -0.17374 -0.16682 2.10739 -1.91309 2.29669 0.27957 -2.00518 0.00688 -0.03431 1.97775 0.98032 -0.91431 -2.93894 -0.99861 0.97578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.001249 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906773e-07 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 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 26 29 28 29 27 30 29 30 25 31 31 1.4329 1.4135 1.4021 1.4596 1.7743 0.962 0.9757 1.8935 0.9616 1.5517 1.0252 0.9777 0.9774 1.8796 0.9622 1.8435 0.9779 0.9614 1.7786 0.9832 0.9623 0.9966 1.6825 1.7536 0.9854 1.8462 0.9789 1.6185 1.0047 1.4218 1.0669 1.9734 0.9727 0.9705 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 24 28 25 1 1 1 5 5 12 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 10 18 21 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 28 29 31 5 12 14 12 14 14 8 10 10 9 11 21 11 21 21 12 17 17 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 108.2307 108.3133 111.2323 109.7304 112.2148 107.0473 106.935 161.1677 164.3492 160.4871 112.0882 104.0032 104.8275 118.209 121.3987 93.5794 113.0369 104.0261 102.4307 107.979 124.8454 92.6369 106.7601 97.936 123.0727 105.9501 119.552 109.9895 106.9062 121.1884 111.6053 122.6647 98.2187 92.0199 106.5877 120.3452 115.0382 106.6851 108.9782 104.9972 109.6184 104.6632 107.7052 103.7014 108.3302 103.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 24 2 23 23 28 26 27 29 24 24 2 23 23 28 26 27 6 8 9 12 14 16 17 19 20 6 8 9 12 14 16 17 19 25 30 25 26 27 31 29 30 30 25 30 25 26 27 31 29 30 4 1 8 8 6 1 2 3 1 4 1 8 8 6 1 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.396 173.1592 169.502 170.5409 177.7313 174.6215 178.7707 176.7565 190.177 168.8001 166.9324 181.5245 187.5658 170.8806 174.7815 185.932 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 8 10 10 10 6 6 10 10 28 28 24 24 24 7 7 12 12 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 2 2 2 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 25 25 25 31 9 9 9 5 12 14 5 12 14 5 12 14 6 11 21 7 17 7 17 7 17 13 19 13 19 13 19 9 11 21 9 11 21 19 20 19 20 6 8 15 16 18 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 6 9 11 16 -88.2981 30.6104 147.9898 60.7928 -170.381 -72.7624 -60.6204 68.2058 165.8244 178.9388 -52.235 45.3837 -51.4804 168.1294 41.1533 -80.8585 48.0022 44.5943 173.4551 173.6637 -57.4755 89.1659 -43.72 -39.5114 -172.3974 -166.2358 60.8783 -2.8484 126.9628 -100.76 103.8438 -126.345 5.9322 -11.2448 102.6049 -121.0782 -7.2285 -67.9941 49.9168 -178.8701 65.3296 -50.3268 48.236 159.5451 -74.3855 36.9235 -59.1681 -171.9733 69.2832 -43.522 5.0264 -103.693 -121.1327 130.1479 98.7135 -10.0059 -9.3828 120.8908 -109.4238 131.421 15.841 -114.8644 0.4091 -1.9275 113.3459 56.1577 -52.4087 -168.3996 -57.1863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0353357890 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.365,-.8103,.5421;1.7376,-.0802,1.7107;1.2659,-2.1601,.8718;.1344,-.3296,.1049;3.1833,-.9426,-.361;-1.4479,1.731,1.4396;.5721,-2.4057,-2.4587;-1.0654,2.219,-.5708;.2744,.4965,2.5336;-2.4595,1.226,.4004;-.5196,.996,3.769;1.4211,-1.1932,-2.0878;2.2672,2.5183,-.2656;2.2058,1.1356,-.9452;-3.8726,-.6813,-.2157;-2.5436,-1.0069,.5337;-.5861,-.4856,-2.6547;-1.9002,-.2422,-1.8293;.4305,2.198,-1.3096;-.8702,1.3514,-1.9851;-1.5266,-.972,2.3889;-1.0918,-2.2178,1.6294;2.3165,-.5716,-.5422;-1.9409,2.015,.6518;-.6169,.7159,2.8572;.7945,-1.5209,-2.7553;1.9847,2.0836,-1.0732;-2.9403,-.4583,-.1886;-1.3397,.1399,-2.5272;-.5675,2.2358,-1.471;-1.8783,-1.7423,1.9149; 0.000000 1.427454 0.000000 1.393055 2.291812 0.000000 1.391589 2.282775 2.284580 0.000000 2.034533 2.669386 2.584313 3.144636 0.000000 3.895687 3.674453 4.777906 2.920848 5.642580 0.000000 3.489829 4.914350 3.410886 3.327786 3.655161 6.032436 0.000000 4.040049 4.283522 5.166544 2.896825 5.300103 2.103934 5.256789 0.000000 2.619803 1.775051 3.286685 2.569157 4.348736 2.384785 5.782289 3.794705 0.000000 4.335140 4.586810 5.056397 3.039020 6.092946 1.535651 5.527649 1.967972 3.543564 0.000000 4.150639 3.238821 4.641489 3.951039 5.875944 2.613038 7.179739 4.541796 1.551188 3.894044 0.000000 2.658152 3.970810 3.117388 2.685019 2.479915 5.406021 1.526046 4.486315 5.052446 5.206056 6.546844 0.000000 3.542033 3.307357 4.917744 3.577239 3.581369 4.162891 5.650625 3.359827 3.986844 4.945176 5.134366 4.220352 0.000000 2.589537 2.958290 3.879062 2.746007 2.369755 4.403643 4.183449 3.466218 4.030077 4.856355 5.447170 2.710089 1.541907 0.000000 5.293696 5.962108 5.456558 4.035166 7.062269 3.799761 5.268796 4.051986 5.113017 2.452421 5.471165 5.638312 6.923635 6.385996 0.000000 3.913538 4.535733 3.994567 2.795412 5.796749 3.085044 4.540783 3.716463 3.768377 2.238548 4.309941 4.756678 6.017458 5.416180 1.560094 0.000000 3.759157 4.961895 4.320894 2.856343 4.436046 4.734889 2.250970 3.447724 5.350046 3.971477 6.592663 2.202527 4.782463 3.653128 4.097335 3.777485 0.000000 4.075230 5.078546 4.582423 2.808637 5.337464 3.845052 3.344968 2.887659 4.930483 2.727728 5.897533 3.464413 5.237610 4.420345 2.585973 2.565702 1.570708 0.000000 3.654038 4.002653 4.944701 2.911617 4.282655 3.362326 4.747113 1.668521 4.205989 3.495882 5.304741 3.617612 2.136770 2.100757 5.291896 4.745014 3.169261 3.414249 0.000000 4.006972 4.744424 5.005596 2.864142 4.932692 3.493848 4.052219 1.670674 4.739218 2.869199 5.775774 3.425746 3.763209 3.254252 4.034484 3.834904 1.975682 1.903854 1.692655 0.000000 3.434866 3.451148 3.392880 2.896219 5.454010 2.865865 5.473518 4.376638 2.328252 3.107312 2.606129 5.364562 5.798377 5.430416 3.517328 2.115889 5.153476 4.297121 5.249583 4.996063 0.000000 3.032966 3.547006 2.477077 2.718945 4.885086 3.969350 4.417706 4.952461 3.170339 3.903970 3.903090 4.602340 6.107703 5.361725 3.673963 2.185035 4.648566 4.064347 5.518552 5.084549 1.522512 0.000000 1.462176 2.377449 2.372027 2.288841 0.960153 4.837412 3.174899 4.384670 3.843407 5.189410 5.393300 1.891217 3.102690 1.757655 6.198660 4.996741 3.590927 4.420998 3.437527 3.991868 4.849846 4.363684 0.000000 4.350083 4.363766 5.269146 3.178542 6.002538 0.971769 5.960998 1.517557 3.279411 0.977068 3.574260 5.394538 4.336178 4.529792 3.428445 3.083754 4.361314 3.354552 3.082899 2.922361 3.480089 4.426431 5.122635 0.000000 3.408355 2.737121 3.969666 3.038499 5.248680 1.931453 6.278302 3.769863 0.973230 3.113065 0.958849 5.678969 4.617183 4.754187 4.689791 3.475459 5.641351 4.952606 4.544907 4.890412 1.973771 3.215506 4.670999 2.881729 0.000000 3.420970 4.786475 3.713047 3.167931 3.431297 5.762028 0.959365 4.713611 5.684451 5.300263 7.115383 0.972452 4.968164 3.510758 5.379286 4.714315 1.728629 3.123086 4.006600 3.408008 5.670229 4.823792 2.848731 5.620812 6.204458 0.000000 3.371654 3.534629 4.723277 3.261186 3.331940 4.268717 4.906067 3.094134 4.295799 4.760038 5.558957 3.476257 0.959701 0.981820 6.533626 5.713092 3.963658 4.590591 1.576206 3.085186 5.801057 5.938928 2.728066 4.288431 4.907880 4.151925 0.000000 4.381036 5.062926 4.659741 3.091381 6.145198 3.109851 4.613375 3.290835 4.319251 1.847980 4.861814 4.813471 5.998667 5.440231 0.958965 0.990001 3.409521 1.954688 4.435698 3.284494 2.984198 3.133344 5.269904 2.796849 4.006682 4.654719 5.612475 0.000000 4.199831 5.241958 4.861328 3.053092 5.130519 4.275393 3.184313 2.867997 5.323916 3.317283 6.406845 3.097185 4.876611 4.008135 3.526027 3.483325 0.987613 0.973176 2.975260 1.407824 5.043661 4.785066 4.220676 3.739450 5.463112 2.713895 4.116299 2.896353 0.000000 4.131048 4.560767 5.307937 3.091490 5.040127 3.082478 4.880364 1.028785 4.446450 2.846258 5.384882 4.011607 3.093255 3.029569 4.583515 4.294051 2.967665 2.836347 1.011722 1.066829 5.109584 5.451711 4.130557 2.537924 4.587544 4.197286 2.587517 3.812180 2.470746 0.000000 3.643073 3.984815 3.338941 3.053292 5.607039 3.531974 5.056970 4.746770 3.166787 3.382695 3.575202 5.216222 6.331828 5.756968 3.105239 1.700328 4.912236 4.033620 5.590553 5.079110 0.970407 0.962391 5.000375 3.964447 2.919174 5.385500 6.203968 2.683515 4.854351 5.385847 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6949,-1.5628,-.1486;.1909,-2.2611,.9898;.4063,-2.3053,-1.2914;.0671,-.3223,-.2089;2.6528,-2.103,-.0299;-2.01,.6132,1.6192;2.11,.2517,-2.7723;-.3865,1.9487,1.5314;-1.4506,-1.6893,1.3496;-2.0694,1.7048,.5407;-2.8678,-1.8308,1.9641;2.4911,.0123,-1.3141;1.8931,-.1306,2.8612;2.3056,-.2293,1.3788;-2.7049,2.1499,-1.7857;-2.2125,.7064,-1.4577;1.37,1.9043,-1.435;-.1606,2.2417,-1.3325;1.2211,1.5392,1.7096;.7049,2.4124,.3546;-2.6911,-1.1404,-.5427;-1.8559,-1.4246,-1.7836;2.126,-1.3007,-.0029;-1.8534,1.5626,1.4829;-2.3315,-1.2778,1.3932;2.4702,.6981,-2.0032;2.2225,.397,2.1303;-2.0289,1.6674,-1.3064;.7208,2.5397,-1.0473;.5845,2.2637,1.4042;-2.6344,-.9404,-1.4906; 0.4913591 0.4697123 0.3949897 -24.64576 -24.63943 -24.63512 -19.17201 -19.16189 -19.15188 -19.14945 -19.14025 -19.13966 -19.13839 -19.13815 -19.13499 -6.85077 -1.20146 -1.15657 -1.15219 -1.08156 -1.05336 -1.04535 -1.04290 -1.03748 -1.03076 -1.02572 -1.01899 -1.01571 -0.58878 -0.58500 -0.57528 -0.57316 -0.56470 -0.56244 -0.55388 -0.55004 -0.54731 -0.54704 -0.53046 -0.50432 -0.49924 -0.45995 -0.44428 -0.43926 -0.43783 -0.42391 -0.41979 -0.41531 -0.41170 -0.40848 -0.40532 -0.39424 -0.38685 -0.38263 -0.36722 -0.36419 -0.35732 -0.34872 -0.34798 -0.33838 -0.33826 -0.33501 -0.33214 -0.32999 -0.02455 -0.00342 0.00248 0.01776 0.03232 0.04758 0.06971 0.07303 0.08257 0.09637 0.09765 0.10826 0.11236 0.12259 0.12756 0.13366 0.13506 0.14655 0.15030 0.15095 0.15555 0.16182 0.16423 0.17216 0.17555 0.18187 0.18994 0.19494 0.20166 0.20726 0.20954 0.21458 0.21837 0.22603 0.22812 0.23457 0.23967 0.24305 0.24612 0.24766 0.25849 0.26100 0.26601 0.27097 0.27752 0.27941 0.28478 0.28586 0.28649 0.30002 0.30568 0.30812 0.31743 0.32965 0.33395 0.33915 0.34607 0.35574 0.37840 0.37896 0.39221 0.40630 0.41686 0.42143 0.43409 0.44539 0.46520 0.47093 0.48512 0.48674 0.49719 0.49892 0.51227 0.52072 0.52118 0.52774 0.53500 0.54575 0.55328 0.55898 0.57053 0.57866 0.58847 0.59294 0.60093 0.60473 0.62042 0.62496 0.63166 0.63899 0.64458 0.65463 0.66392 0.67879 0.69278 0.73753 0.93914 0.94087 0.94660 0.96453 0.96708 0.97955 0.98501 0.98954 0.99873 1.00290 1.00719 1.01016 1.02373 1.02687 1.04117 1.04413 1.04622 1.05448 1.06536 1.07255 1.07876 1.08899 1.09633 1.10119 1.10752 1.12574 1.13243 1.15236 1.17243 1.18359 1.22397 1.24234 1.25866 1.26701 1.27195 1.28172 1.28710 1.30355 1.31598 1.32357 1.34084 1.34814 1.35913 1.36455 1.37960 1.38126 1.39087 1.39404 1.41888 1.41912 1.43851 1.43997 1.45579 1.46273 1.47922 1.48656 1.50657 1.51104 1.51684 1.52781 1.54780 1.56339 1.56687 1.58125 1.58805 1.58960 1.59683 1.62984 1.64129 1.64555 1.67047 1.68615 1.69853 1.70816 1.71858 1.72912 1.74720 1.76287 1.77149 1.78011 1.80016 1.83902 1.85029 1.86616 1.88152 1.96377 2.00058 2.02085 2.02981 2.04257 2.04863 2.05879 2.12378 2.14961 2.17155 2.18437 2.19005 2.23003 2.24370 2.27240 2.28865 2.29792 2.33385 2.34243 2.34900 2.38553 2.40134 2.43235 2.43612 2.47737 2.50108 2.54233 2.58334 2.60963 2.64317 2.65866 2.67192 2.67475 2.69039 2.69630 2.72259 2.75352 2.76972 2.79158 2.80900 2.82325 2.84102 2.91971 3.05348 3.06011 3.06892 3.09135 3.09820 3.10365 3.11110 3.11882 3.12896 3.13904 3.14520 3.15558 3.17083 3.17778 3.18814 3.21421 3.21876 3.28596 3.29247 3.29757 3.30216 3.30950 3.32634 3.34330 3.34784 3.36078 3.51349 3.55169 3.66448 3.67182 3.68586 3.70355 3.71506 3.73121 3.75428 3.78244 3.80055 3.81004 3.82655 3.85723 3.86281 3.86829 3.87104 3.87848 3.88964 3.90174 3.90421 3.91070 3.92482 3.93005 3.93598 3.94236 3.97550 3.98631 4.11084 4.25177 4.27118 4.38622 4.66034 4.72208 4.97409 4.97791 4.99212 5.00385 5.00930 5.03102 5.03770 5.11896 5.17711 5.30706 5.34630 5.37000 5.40409 5.41815 5.42833 5.45071 5.47375 5.57309 5.64927 5.65152 5.65350 5.66713 5.68876 5.70376 5.73997 5.75979 5.81945 6.33703 6.38700 6.41161 6.42587 6.47792 6.55320 6.60863 6.62835 6.71627 14.59257 49.88202 49.89019 49.89630 49.89710 49.91005 49.91678 49.93099 49.95727 49.97237 66.84509 66.85988 66.87534 1-A. -1.7876 -1.7763 1.0333 2.7237 -78.2551 -88.8688 -72.4218 -7.6944 -0.3953 -9.8647 1.5935 -9.0203 7.4268 -7.6944 -0.3953 -9.8647 -26.0452 -23.7566 2.0956 -19.2023 -30.7815 10.9261 -4.9733 -16.0711 1.4133 30.4636 -1590.5346 -1458.1517 -821.4950 -99.6875 -33.3887 -50.9571 -43.8139 -9.9200 -60.7012 -405.2604 -424.1614 -411.1595 -91.5328 19.6451 -13.3498 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; 0.000000 1.432948 0.000000 1.413515 2.306229 0.000000 1.402101 2.298221 2.302620 0.000000 2.027757 2.625546 2.629068 3.156640 0.000000 3.777375 3.680407 4.530911 2.734445 5.605930 0.000000 3.780493 5.196462 3.679270 3.773539 3.713875 6.301728 0.000000 3.953621 4.331293 4.979027 2.684630 5.327297 2.131837 5.443016 0.000000 2.585050 1.774259 3.204617 2.545082 4.304138 2.384150 6.140230 3.826455 0.000000 4.263761 4.634802 4.810914 2.951002 6.093200 1.539332 5.831323 2.004016 3.596174 0.000000 4.115266 3.262515 4.543184 3.892007 5.847294 2.567696 7.534653 4.529382 1.557038 3.876717 0.000000 2.613585 3.946264 3.021200 2.725159 2.449548 5.360333 1.548509 4.486641 5.035025 5.206415 6.514449 0.000000 3.805669 3.799703 5.199603 3.700277 3.723342 4.682749 5.656691 3.643674 4.543326 5.363789 5.733964 4.163746 0.000000 2.573412 3.049914 3.876843 2.631505 2.423154 4.477999 4.166902 3.521120 4.107394 4.935882 5.533602 2.640286 1.562272 0.000000 5.224291 6.003703 5.137620 4.090511 6.990678 3.866584 5.512551 4.125067 5.219079 2.532071 5.539928 5.570935 7.270738 6.417865 0.000000 3.815919 4.534846 3.663794 2.847372 5.682294 3.072845 4.839343 3.713962 3.836464 2.249881 4.348856 4.653560 6.352785 5.399871 1.570605 0.000000 3.735084 5.008703 4.157635 2.873720 4.489641 4.688513 2.379757 3.425451 5.380693 3.936317 6.572077 2.281245 4.809015 3.660981 3.981497 3.654518 0.000000 4.023162 5.110620 4.339973 2.819808 5.357333 3.789135 3.617529 2.887728 4.952968 2.680674 5.852155 3.518817 5.417185 4.459739 2.475730 2.441119 1.575822 0.000000 3.615683 4.104427 4.850563 2.709130 4.378709 3.405966 4.812858 1.658911 4.273657 3.522934 5.344677 3.623458 2.270509 2.181271 5.307724 4.710923 3.140068 3.410212 0.000000 3.966797 4.818617 4.846817 2.745188 5.012760 3.486939 4.193112 1.656177 4.785769 2.861987 5.767179 3.486089 3.874170 3.315221 4.018093 3.777398 1.975830 1.923558 1.673191 0.000000 3.283398 3.360358 3.061776 2.885282 5.265172 2.797073 5.781072 4.334916 2.320187 3.088167 2.625399 5.214518 6.203852 5.381273 3.559094 2.133552 5.042741 4.191652 5.200949 4.927962 0.000000 2.725855 3.302999 1.962878 2.653966 4.490929 3.828696 4.607146 4.789723 3.080569 3.838106 3.895479 4.270229 6.238901 5.096042 3.702692 2.190769 4.413745 3.888463 5.300506 4.890956 1.527825 0.000000 1.459578 2.387170 2.385048 2.301337 0.961999 4.822527 3.273853 4.408136 3.845815 5.209497 5.401276 1.843450 3.241637 1.778595 6.162118 4.919625 3.633323 4.449134 3.506457 4.058651 4.714176 4.021496 0.000000 4.252296 4.392384 5.031700 3.004832 5.999771 0.975692 6.227484 1.551717 3.295223 0.977401 3.528430 5.383076 4.781419 4.610962 3.509454 3.081998 4.329288 3.316037 3.117864 2.917727 3.432675 4.309131 5.134161 0.000000 3.335225 2.731447 3.811532 2.965961 5.186260 1.893489 6.616305 3.765346 0.977739 3.119321 0.962195 5.627334 5.172384 4.811835 4.771162 3.518512 5.614811 4.914065 4.574149 4.884050 1.973447 3.162951 4.648320 2.855581 0.000000 3.418094 4.797824 3.675783 3.241644 3.417443 5.712523 0.961595 4.655546 5.706101 5.294260 7.114804 0.977946 4.796591 3.365834 5.336225 4.664020 1.753623 3.175725 3.900049 3.378256 5.598954 4.620247 2.810461 5.589020 6.188405 0.000000 3.367249 3.709700 4.713396 3.102418 3.399896 4.421509 4.787181 3.154660 4.466230 4.861459 5.748049 3.342423 0.961384 0.983197 6.563380 5.705709 3.864238 4.566291 1.618463 3.064519 5.813121 5.714261 2.747712 4.417792 5.057461 3.897027 0.000000 4.324940 5.111310 4.378714 3.142591 6.101431 3.129091 4.911064 3.321326 4.412259 1.879646 4.903519 4.774527 6.331446 5.472069 0.962252 0.996645 3.316612 1.846165 4.431326 3.252822 3.006153 3.132693 5.254325 2.822413 4.061726 4.639260 5.633614 0.000000 4.163798 5.296308 4.665858 3.033342 5.188302 4.239126 3.343588 2.862681 5.359838 3.281868 6.381244 3.171362 4.968281 4.049343 3.421913 3.369192 0.985432 0.978891 2.964230 1.421807 4.944692 4.581843 4.271779 3.714592 5.439364 2.733823 4.064704 2.801238 0.000000 4.087743 4.647090 5.174432 2.914943 5.126907 3.112763 5.012397 1.025167 4.502127 2.870784 5.394121 4.053419 3.249297 3.107443 4.619987 4.274938 2.966076 2.856834 1.004682 1.066878 5.067831 5.272619 4.200521 2.565086 4.599621 4.143081 2.619873 3.820666 2.484706 0.000000 3.408062 3.825663 2.882814 3.013034 5.307823 3.444360 5.274872 4.654767 3.132363 3.344099 3.596317 4.957060 6.604301 5.601123 3.124027 1.682456 4.707984 3.860531 5.458482 4.939077 0.972692 0.970473 4.755620 3.896489 2.908478 5.224337 6.096050 2.672171 4.675897 5.277770 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4469,-1.5917,-.1619;-.1182,-2.3783,.8942;-.0448,-2.0845,-1.3921;.0386,-.2617,.0125;2.2646,-2.4896,-.2027;-1.954,.7327,1.5992;2.5155,.1485,-2.8047;-.167,1.8952,1.5975;-1.6593,-1.6186,1.3366;-1.8972,1.8904,.5863;-3.0973,-1.5426,1.929;2.4077,-.3211,-1.3331;2.4355,-.337,2.8305;2.3152,-.5834,1.2925;-2.3907,2.4653,-1.8298;-2.06,.9745,-1.4623;1.5054,1.7733,-1.3894;.0098,2.2532,-1.2625;1.3939,1.3471,1.7196;.9306,2.3014,.4257;-2.7245,-.8487,-.5755;-1.7579,-1.181,-1.7111;1.9054,-1.6023,-.1065;-1.7005,1.6714,1.5183;-2.4709,-1.0742,1.3686;2.5556,.4639,-1.8972;2.4071,.1123,1.9811;-1.8064,1.923,-1.2909;.9258,2.4613,-.9871;.8219,2.1356,1.474;-2.5362,-.6385,-1.5063; 0.5028651 0.4792246 0.4004427 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= 407 407 407 407 407 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= 9.98D-05 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -7.03299466e-01 -6.98830639e-01 4.06529664e-01 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.005239373 -0.000987299 -0.002442784 0.001270556 0.004319200 0.005374614 -0.001652588 -0.007126300 0.002009775 -0.009992418 0.004326985 -0.002383911 0.001310211 -0.001060648 0.000822929 0.001046484 -0.001072220 0.003009651 -0.000267986 -0.003841302 0.000306539 0.001399738 0.000064204 -0.001372592 0.004624579 -0.001241314 -0.001194058 -0.001091168 -0.001826344 -0.000285199 0.000375789 0.001091938 0.003207573 0.003368211 0.001098520 0.004027829 0.002012796 0.001874034 0.002257538 0.001360672 -0.003823636 0.001303931 -0.003390973 -0.001245676 -0.000317937 0.000228043 -0.001646439 0.001432322 0.000154195 -0.000768994 -0.000419974 -0.001321606 -0.001250315 0.002431426 -0.001488292 0.000165022 -0.000253703 0.000859170 0.001403846 0.001223404 0.001382661 0.002745925 0.002279578 0.004313432 -0.002288628 -0.001082554 0.000487981 0.001540949 -0.004266670 -0.000796486 0.001562826 -0.000119884 -0.004710805 -0.000512838 -0.003536031 -0.001908862 0.002099676 -0.002895739 -0.001466482 0.001356363 -0.002017020 0.002366896 0.003473125 -0.003392720 -0.001177524 -0.000151438 -0.001596078 -0.000119273 0.001312724 -0.000936054 -0.002416327 0.000408055 -0.001174203 0.009992418 0.002539549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99524827583 -1012.99525122407 -0.000002948238 -1012.99525119602 0.000000028054 -1012.99525127869 -0.000000082673 -1012.99525127915 -0.000000000463 -1012.99525127926 -0.000000000105 -1012.99525127931 -0.000000000052 -1012.99525128 7 1.009879253820e+03 -4.666295695246e+03 1.511596376202e+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) PT20537.900S Wed Mar 13 08:39:03 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.825182 -0.390010 -0.345694 -0.341657 0.306081 0.367394 0.264588 0.494118 0.299038 0.350535 0.305177 0.359473 0.272495 0.385843 0.300016 0.423349 0.480421 0.367604 0.535227 0.515790 0.347889 0.268148 -0.829295 -0.653587 -0.687826 -0.642957 -0.667181 -0.781742 -0.760316 -0.785431 -0.582672 -0.00000 -24.64631 -24.64071 -24.63886 -19.17517 -19.15851 -19.14925 -19.14515 -19.13866 -19.13487 -19.13250 -19.13163 -19.12824 -6.85647 -1.19988 -1.15541 -1.15370 -1.08203 -1.04778 -1.03998 -1.03679 -1.03049 -1.02262 -1.01809 -1.01538 -1.01065 -0.58868 -0.58469 -0.57167 -0.56910 -0.56498 -0.55762 -0.55123 -0.54621 -0.54015 -0.53692 -0.52904 -0.50287 -0.49830 -0.45737 -0.44266 -0.43888 -0.43485 -0.42294 -0.41506 -0.41115 -0.40970 -0.40155 -0.39997 -0.38826 -0.38736 -0.38161 -0.36900 -0.36611 -0.35244 -0.34594 -0.34303 -0.33458 -0.33300 -0.33130 -0.32732 -0.32460 -0.02156 -0.00310 0.00692 0.01802 0.03435 0.05477 0.07243 0.07565 0.08846 0.09688 0.09764 0.10934 0.11422 0.12581 0.13521 0.13830 0.13892 0.14706 0.15154 0.15346 0.15927 0.16402 0.17046 0.17126 0.17759 0.18532 0.19060 0.19876 0.20368 0.21200 0.21358 0.22044 0.22284 0.22868 0.23074 0.23434 0.23730 0.24531 0.24739 0.25195 0.26300 0.26590 0.27036 0.27561 0.27753 0.28269 0.28738 0.29070 0.29823 0.29904 0.30782 0.31719 0.32821 0.33416 0.33713 0.34402 0.34887 0.36138 0.37298 0.38257 0.39824 0.40247 0.40941 0.42832 0.43354 0.44852 0.45515 0.45754 0.48056 0.48857 0.49671 0.50814 0.51274 0.52121 0.52230 0.53091 0.53655 0.53929 0.54699 0.55968 0.56397 0.57588 0.58698 0.59479 0.59814 0.60385 0.62599 0.62857 0.63666 0.64124 0.64798 0.65742 0.66561 0.69164 0.69476 0.72914 0.93221 0.94787 0.94976 0.96842 0.97755 0.98463 0.99366 1.00151 1.00490 1.01032 1.02058 1.02531 1.02837 1.04178 1.04863 1.05563 1.05669 1.06409 1.07305 1.08462 1.09252 1.10065 1.10455 1.10651 1.12156 1.13689 1.14180 1.14835 1.17434 1.19326 1.24094 1.24825 1.25962 1.26905 1.27866 1.29062 1.29655 1.30082 1.32205 1.32644 1.34271 1.35102 1.36074 1.36957 1.37350 1.38929 1.39438 1.40422 1.41474 1.41690 1.42461 1.43568 1.46592 1.47345 1.48132 1.49059 1.51256 1.52059 1.52830 1.52936 1.54984 1.55890 1.56901 1.58083 1.59097 1.59352 1.60373 1.62082 1.64238 1.64537 1.68004 1.69117 1.69900 1.71106 1.71629 1.73697 1.74171 1.77617 1.78304 1.79352 1.79961 1.83662 1.87053 1.89443 1.91988 1.96812 2.02248 2.02537 2.03261 2.03615 2.05497 2.06892 2.15468 2.16854 2.18050 2.20055 2.20244 2.22994 2.25213 2.26543 2.27699 2.28817 2.32431 2.33174 2.33949 2.38112 2.41035 2.42813 2.44068 2.47788 2.50031 2.51083 2.53478 2.54975 2.65014 2.65029 2.66311 2.68337 2.69144 2.70326 2.72836 2.76633 2.76938 2.79721 2.82428 2.83145 2.84589 2.91655 3.05032 3.06462 3.07246 3.10160 3.10972 3.11442 3.11961 3.12709 3.13136 3.14065 3.15060 3.15904 3.17941 3.18622 3.18834 3.20868 3.21232 3.28425 3.29026 3.29547 3.29961 3.30767 3.31976 3.34995 3.35468 3.35691 3.50972 3.53448 3.66197 3.67626 3.70138 3.71323 3.72441 3.72752 3.75859 3.78236 3.80337 3.80961 3.84007 3.84751 3.86147 3.86555 3.87529 3.87871 3.89378 3.90431 3.91405 3.91718 3.92257 3.93556 3.94044 3.94993 3.96756 3.97789 4.10430 4.23280 4.25040 4.37294 4.65437 4.72760 4.98076 4.98134 4.99746 5.00664 5.01144 5.03365 5.04358 5.10462 5.17956 5.31143 5.35828 5.38531 5.40073 5.41739 5.43525 5.45771 5.47648 5.57266 5.64214 5.65131 5.65362 5.65720 5.68384 5.70730 5.72618 5.74004 5.78570 6.33820 6.38185 6.42590 6.43617 6.51678 6.55780 6.60250 6.63742 6.73316 14.57048 49.87555 49.89010 49.89345 49.90388 49.90965 49.92748 49.93562 49.95781 49.97841 66.84097 66.86006 66.87079 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.803234 -0.368296 -0.366375 -0.350095 0.313717 0.382979 0.271973 0.519869 0.294460 0.349970 0.306140 0.349636 0.283800 0.365259 0.303673 0.427822 0.443247 0.385581 0.527505 0.529726 0.334860 0.277099 -0.761727 -0.674094 -0.687851 -0.645389 -0.667958 -0.794134 -0.749152 -0.816680 -0.588798 -0.00000 -2.65385293e-01 -7.86022362e-01 3.95732193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6745 -1.9979 1.0059 2.3363 -76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601 1.0520 -8.2217 7.1698 -9.6734 -1.9626 -10.0601 -31.8009 -23.3667 2.6201 -11.9474 -33.8508 16.8162 17.8485 -11.7075 -6.9840 30.2815 -1571.3126 -1392.5668 -770.4416 -59.1332 -61.4107 -91.3679 -40.6461 -12.8748 -73.0796 -400.5624 -340.5606 -395.1480 -88.5519 25.5873 -17.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9952513 3.145E-9 5.126E-5 6.7421911,-2.4045702,-4.3376209,4.2708565,-0.4350368,9.462232 C01 [X(B1F3H18O9)] 0.4657872 0.0343721 0.7916599 0.000245253 -0.000160372 -0.000144847 0.000012285 0.000059415 0.000081239 -0.000028990 0.000024447 0.000012405 -0.000122741 0.000083085 -0.000038038 0.000008072 -0.000014432 -0.000000340 0.000024172 -0.000026639 0.000047767 -0.000028026 -0.000007323 0.000000127 -0.000003212 -0.000006744 -0.000012630 0.000011129 0.000013785 0.000010299 -0.000021883 0.000006660 0.000002551 -0.000003361 0.000020952 0.000002316 0.000021255 -0.000005190 0.000017439 0.000004338 0.000004437 -0.000001406 -0.000063292 0.000040178 0.000010942 -0.000007622 0.000001182 -0.000005111 0.000009978 -0.000025802 0.000037906 0.000023477 -0.000061421 -0.000002249 0.000099076 -0.000042211 0.000058464 0.000097968 -0.000049243 0.000009522 -0.000024448 -0.000031737 -0.000011275 0.000024197 -0.000015909 0.000038209 0.000033294 -0.000014447 0.000026168 -0.000116847 -0.000023511 0.000064578 0.000005856 0.000017566 -0.000012302 -0.000027813 -0.000023310 -0.000041433 0.000010206 0.000023585 -0.000016997 -0.000002024 0.000028497 -0.000010216 -0.000029366 0.000023971 -0.000026484 -0.000055378 0.000076767 -0.000026033 -0.000047692 0.000050562 0.000005608 -0.000047860 0.000033201 -0.000076180 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization 9-agua-BF3/ CONF24 gas 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; Optimization 9-agua-BF3/ CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 26 29 28 29 27 30 29 30 25 31 31 1.4329 1.4135 1.4021 1.4596 1.7743 0.962 0.9757 1.8935 0.9616 1.5517 1.0252 0.9777 0.9774 1.8796 0.9622 1.8435 0.9779 0.9614 1.7786 0.9832 0.9623 0.9966 1.6825 1.7536 0.9854 1.8462 0.9789 1.6185 1.0047 1.4218 1.0669 1.9734 0.9727 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 24 28 25 1 1 1 5 5 12 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 10 18 21 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 28 29 31 5 12 14 12 14 14 8 10 10 9 11 21 11 21 21 12 17 17 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 108.2307 108.3133 111.2323 109.7304 112.2148 107.0473 106.935 161.1677 164.3492 160.4871 112.0882 104.0032 104.8275 118.209 121.3987 93.5794 113.0369 104.0261 102.4307 107.979 124.8454 92.6369 106.7601 97.936 123.0727 105.9501 119.552 109.9895 106.9062 121.1884 111.6053 122.6647 98.2187 92.0199 106.5877 120.3452 115.0382 106.6851 108.9782 104.9972 109.6184 104.6632 107.7052 103.7014 108.3302 103.6739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 24 2 23 23 28 26 27 29 24 24 2 23 23 28 26 27 29 6 8 9 12 14 16 17 19 20 6 8 9 12 14 16 17 19 20 25 30 25 26 27 31 29 30 30 25 30 25 26 27 31 29 30 30 4 1 8 8 6 1 2 3 1 4 1 8 8 6 1 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.396 173.1592 169.502 170.5409 177.7313 174.6215 178.7707 176.7565 190.177 168.8001 166.9324 181.5245 187.5658 170.8806 174.7815 185.932 185.6887 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 8 10 10 10 6 6 10 10 28 28 24 24 24 7 7 12 12 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 21 2 2 2 23 23 23 23 23 23 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 30 30 30 30 24 24 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 25 25 25 31 31 9 9 9 5 12 14 5 12 14 5 12 14 6 11 21 7 17 7 17 7 17 13 19 13 19 13 19 9 11 21 9 11 21 19 20 19 20 6 8 15 16 18 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 6 9 11 16 22 -88.2981 30.6104 147.9898 60.7928 -170.381 -72.7624 -60.6204 68.2058 165.8244 178.9388 -52.235 45.3837 -51.4804 168.1294 41.1533 -80.8585 48.0022 44.5943 173.4551 173.6637 -57.4755 89.1659 -43.72 -39.5114 -172.3974 -166.2358 60.8783 -2.8484 126.9628 -100.76 103.8438 -126.345 5.9322 -11.2448 102.6049 -121.0782 -7.2285 -67.9941 49.9168 -178.8701 65.3296 -50.3268 48.236 159.5451 -74.3855 36.9235 -59.1681 -171.9733 69.2832 -43.522 5.0264 -103.693 -121.1327 130.1479 98.7135 -10.0059 -9.3828 120.8908 -109.4238 131.421 15.841 -114.8644 0.4091 -1.9275 113.3459 56.1577 -52.4087 -168.3996 -57.1863 55.9213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00035 0.00053 0.00055 0.00068 0.00151 0.00208 0.00262 0.00325 0.00353 0.00457 0.00495 0.00512 0.00556 0.00618 0.00662 0.00739 0.00755 0.00851 0.00964 0.00988 0.01065 0.01147 0.01178 0.01240 0.01258 0.01343 0.01377 0.01438 0.01516 0.01548 0.01669 0.01700 0.01769 0.01825 0.01866 0.02075 0.02171 0.02328 0.02351 0.02453 0.02614 0.02764 0.02994 0.03014 0.03214 0.03473 0.03988 0.04208 0.04628 0.04873 0.05397 0.05876 0.06011 0.06161 0.06353 0.06838 0.06862 0.07152 0.07561 0.07816 0.10098 0.15005 0.17475 0.20541 0.24259 0.25622 0.27540 0.30205 0.33000 0.38046 0.39267 0.40027 0.41961 0.44443 0.45320 0.46258 0.47000 0.47268 0.48756 0.49497 0.50242 0.53869 0.53938 0.53999 0.54170 0.54273 Angle between quadratic step and forces= 80.89 degrees. 1 2 3 0.00255865 0.00001196 0.00000000 0.00001241 0.00000515 0.00000515 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 R33 R34 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 A60 A61 A62 A63 A64 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.70788 2.67116 2.64959 2.75820 3.35286 1.81792 1.84379 3.57818 1.81715 2.93232 1.93729 1.84766 1.84702 3.55202 1.81829 3.48362 1.84805 1.81675 3.36106 1.85797 1.81839 1.88339 3.17938 3.31387 1.86220 3.48875 1.84984 3.05845 1.89857 2.68683 2.01611 3.72927 1.83812 1.83393 1.88898 1.89042 1.94137 1.91516 1.95852 1.86833 1.86637 2.81291 2.86843 2.80103 1.95631 1.81520 1.82958 2.06314 2.11881 1.63327 1.97287 1.81560 1.78775 1.88459 2.17896 1.61682 1.86332 1.70931 2.14802 1.84918 2.08658 1.91968 1.86587 2.11514 1.94788 2.14090 1.71424 1.60605 1.86031 2.10042 2.00780 1.86201 1.90203 1.83255 1.91320 1.82672 1.87981 1.80993 1.89072 1.80945 3.03368 3.14850 3.02220 2.95837 2.97650 3.10200 3.04772 3.12014 3.08498 3.31921 2.94612 2.91352 3.16820 3.27364 2.98243 3.05051 3.24513 3.24088 -1.54109 0.53425 2.58291 1.06103 -2.97371 -1.26994 -1.05803 1.19042 2.89418 3.12307 -0.91167 0.79209 -0.89850 2.93441 0.71826 -1.41125 0.83780 0.77832 3.02736 3.03100 -1.00314 1.55624 -0.76306 -0.68960 -3.00890 -2.90136 1.06253 -0.04971 2.21592 -1.75859 1.81242 -2.20514 0.10354 -0.19626 1.79079 -2.11321 -0.12616 -1.18672 0.87121 -3.12187 1.14022 -0.87837 0.84188 2.78459 -1.29827 0.64444 -1.03268 -3.00150 1.20922 -0.75960 0.08773 -1.80978 -2.11417 2.27151 1.72288 -0.17464 -0.16376 2.10994 -1.90981 2.29373 0.27648 -2.00476 0.00714 -0.03364 1.97826 0.98014 -0.91470 -2.93913 -0.99809 0.97601 0.00010 -0.00001 0.00015 -0.00013 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00068 -0.00025 0.00065 -0.00078 -0.00001 0.00004 0.00019 -0.00342 0.00002 0.00060 -0.00014 0.00005 -0.00005 0.00138 0.00003 -0.00195 0.00013 0.00004 0.00378 -0.00023 -0.00000 0.00010 -0.00096 -0.00105 0.00018 -0.00084 0.00010 -0.00092 0.00027 -0.00126 0.00061 0.00063 -0.00000 0.00004 -0.00004 -0.00054 0.00001 -0.00008 0.00067 -0.00006 0.00008 -0.00256 -0.00031 -0.00275 0.00012 0.00268 -0.00240 -0.00055 -0.00045 0.00095 -0.00005 -0.00019 -0.00010 -0.00019 -0.00318 0.00101 0.00006 0.00115 0.00200 0.00026 -0.00225 -0.00083 -0.00033 -0.00093 -0.00198 0.00118 0.00065 0.00025 0.00031 -0.00073 -0.00146 -0.00031 0.00034 -0.00100 -0.00042 -0.00012 -0.00015 0.00101 0.00114 -0.00021 0.00144 -0.00065 -0.00043 -0.00123 0.00142 -0.00098 -0.00050 0.00039 -0.00022 -0.00134 0.00063 -0.00011 -0.00138 -0.00108 0.00110 0.00132 -0.00108 -0.00011 0.00212 0.00170 0.00130 0.00115 0.00246 0.00360 0.00072 0.00203 0.00317 0.00047 0.00178 0.00292 -0.00228 0.00231 -0.00094 0.00029 -0.00263 0.00292 -0.00000 0.00247 -0.00045 -0.00697 -0.00386 -0.00418 -0.00107 -0.00405 -0.00095 0.00129 -0.00249 -0.00045 0.00171 -0.00207 -0.00003 -0.00225 -0.00267 -0.00190 -0.00232 0.00413 0.00396 -0.00039 -0.00185 -0.00048 0.00363 0.00229 0.00606 0.00472 0.00718 0.00740 0.00324 0.00346 -0.00046 -0.00095 -0.00254 -0.00303 0.00009 -0.00040 -0.02492 -0.02361 -0.02559 0.02562 0.02584 -0.00349 -0.00413 -0.00419 -0.00483 -0.00374 -0.00382 -0.00575 0.00375 0.00530 0.00068 -0.00025 0.00065 -0.00078 -0.00000 0.00004 0.00019 -0.00342 0.00002 0.00061 -0.00013 0.00005 -0.00005 0.00137 0.00003 -0.00195 0.00013 0.00004 0.00378 -0.00023 -0.00000 0.00010 -0.00096 -0.00105 0.00018 -0.00085 0.00010 -0.00092 0.00027 -0.00126 0.00061 0.00063 -0.00000 0.00004 -0.00004 -0.00054 0.00001 -0.00008 0.00066 -0.00006 0.00008 -0.00257 -0.00035 -0.00276 0.00011 0.00268 -0.00241 -0.00055 -0.00045 0.00096 -0.00005 -0.00019 -0.00010 -0.00019 -0.00319 0.00101 0.00005 0.00115 0.00200 0.00026 -0.00225 -0.00083 -0.00034 -0.00094 -0.00199 0.00118 0.00066 0.00023 0.00030 -0.00072 -0.00146 -0.00031 0.00034 -0.00101 -0.00042 -0.00012 -0.00015 0.00102 0.00114 -0.00022 0.00144 -0.00065 -0.00043 -0.00123 0.00141 -0.00098 -0.00050 0.00038 -0.00022 -0.00135 0.00063 -0.00011 -0.00137 -0.00108 0.00110 0.00131 -0.00108 -0.00010 0.00212 0.00170 0.00130 0.00115 0.00246 0.00360 0.00072 0.00203 0.00317 0.00047 0.00178 0.00292 -0.00228 0.00232 -0.00094 0.00030 -0.00262 0.00292 -0.00000 0.00247 -0.00045 -0.00697 -0.00386 -0.00418 -0.00107 -0.00406 -0.00095 0.00129 -0.00249 -0.00045 0.00171 -0.00207 -0.00003 -0.00225 -0.00267 -0.00190 -0.00232 0.00413 0.00396 -0.00039 -0.00185 -0.00048 0.00364 0.00228 0.00607 0.00471 0.00718 0.00740 0.00324 0.00346 -0.00046 -0.00094 -0.00254 -0.00303 0.00008 -0.00041 -0.02492 -0.02361 -0.02559 0.02562 0.02584 -0.00349 -0.00413 -0.00419 -0.00483 -0.00374 -0.00382 -0.00575 0.00375 0.00529 2.70856 2.67090 2.65024 2.75742 3.35286 1.81795 1.84398 3.57475 1.81717 2.93293 1.93715 1.84770 1.84697 3.55339 1.81831 3.48167 1.84818 1.81680 3.36484 1.85775 1.81839 1.88348 3.17842 3.31282 1.86238 3.48790 1.84993 3.05753 1.89884 2.68557 2.01671 3.72990 1.83812 1.83397 1.88894 1.88988 1.94138 1.91507 1.95918 1.86827 1.86645 2.81034 2.86808 2.79827 1.95642 1.81788 1.82718 2.06258 2.11836 1.63423 1.97281 1.81541 1.78765 1.88440 2.17578 1.61783 1.86337 1.71046 2.15002 1.84943 2.08433 1.91885 1.86553 2.11420 1.94589 2.14208 1.71490 1.60628 1.86061 2.09970 2.00633 1.86170 1.90237 1.83153 1.91278 1.82660 1.87966 1.81095 1.89186 1.80923 3.03512 3.14785 3.02177 2.95714 2.97792 3.10102 3.04722 3.12052 3.08476 3.31787 2.94675 2.91341 3.16683 3.27256 2.98353 3.05183 3.24404 3.24078 -1.53897 0.53595 2.58421 1.06218 -2.97125 -1.26635 -1.05730 1.19245 2.89735 3.12354 -0.90989 0.79501 -0.90078 2.93673 0.71732 -1.41095 0.83517 0.78124 3.02736 3.03348 -1.00359 1.54927 -0.76692 -0.69379 -3.00998 -2.90542 1.06158 -0.04842 2.21343 -1.75904 1.81412 -2.20721 0.10351 -0.19851 1.78812 -2.11512 -0.12849 -1.18259 0.87517 -3.12226 1.13837 -0.87885 0.84552 2.78687 -1.29221 0.64915 -1.02549 -2.99410 1.21246 -0.75615 0.08727 -1.81073 -2.11671 2.26848 1.72295 -0.17505 -0.18868 2.08633 -1.93540 2.31935 0.30232 -2.00825 0.00301 -0.03783 1.97343 0.97640 -0.91852 -2.94488 -0.99434 0.98131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.014873 0.002557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.427033e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1131.8605894052 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) -0.0357754610 0.000000 1.432948 0.000000 1.413515 2.306229 0.000000 1.402101 2.298221 2.302620 0.000000 2.027757 2.625546 2.629068 3.156640 0.000000 3.777375 3.680407 4.530911 2.734445 5.605930 0.000000 3.780493 5.196462 3.679270 3.773539 3.713875 6.301728 0.000000 3.953621 4.331293 4.979027 2.684630 5.327297 2.131837 5.443016 0.000000 2.585050 1.774259 3.204617 2.545082 4.304138 2.384150 6.140230 3.826455 0.000000 4.263761 4.634802 4.810914 2.951002 6.093200 1.539332 5.831323 2.004016 3.596174 0.000000 4.115266 3.262515 4.543184 3.892007 5.847294 2.567696 7.534653 4.529382 1.557038 3.876717 0.000000 2.613585 3.946264 3.021200 2.725159 2.449548 5.360333 1.548509 4.486641 5.035025 5.206415 6.514449 0.000000 3.805669 3.799703 5.199603 3.700277 3.723342 4.682749 5.656691 3.643674 4.543326 5.363789 5.733964 4.163746 0.000000 2.573412 3.049914 3.876843 2.631505 2.423154 4.477999 4.166902 3.521120 4.107394 4.935882 5.533602 2.640286 1.562272 0.000000 5.224291 6.003703 5.137620 4.090511 6.990678 3.866584 5.512551 4.125067 5.219079 2.532071 5.539928 5.570935 7.270738 6.417865 0.000000 3.815919 4.534846 3.663794 2.847372 5.682294 3.072845 4.839343 3.713962 3.836464 2.249881 4.348856 4.653560 6.352785 5.399871 1.570605 0.000000 3.735084 5.008703 4.157635 2.873720 4.489641 4.688513 2.379757 3.425451 5.380693 3.936317 6.572077 2.281245 4.809015 3.660981 3.981497 3.654518 0.000000 4.023162 5.110620 4.339973 2.819808 5.357333 3.789135 3.617529 2.887728 4.952968 2.680674 5.852155 3.518817 5.417185 4.459739 2.475730 2.441119 1.575822 0.000000 3.615683 4.104427 4.850563 2.709130 4.378709 3.405966 4.812858 1.658911 4.273657 3.522934 5.344677 3.623458 2.270509 2.181271 5.307724 4.710923 3.140068 3.410212 0.000000 3.966797 4.818617 4.846817 2.745188 5.012760 3.486939 4.193112 1.656177 4.785769 2.861987 5.767179 3.486089 3.874170 3.315221 4.018093 3.777398 1.975830 1.923558 1.673191 0.000000 3.283398 3.360358 3.061776 2.885282 5.265172 2.797073 5.781072 4.334916 2.320187 3.088167 2.625399 5.214518 6.203852 5.381273 3.559094 2.133552 5.042741 4.191652 5.200949 4.927962 0.000000 2.725855 3.302999 1.962878 2.653966 4.490929 3.828696 4.607146 4.789723 3.080569 3.838106 3.895479 4.270229 6.238901 5.096042 3.702692 2.190769 4.413745 3.888463 5.300506 4.890956 1.527825 0.000000 1.459578 2.387170 2.385048 2.301337 0.961999 4.822527 3.273853 4.408136 3.845815 5.209497 5.401276 1.843450 3.241637 1.778595 6.162118 4.919625 3.633323 4.449134 3.506457 4.058651 4.714176 4.021496 0.000000 4.252296 4.392384 5.031700 3.004832 5.999771 0.975692 6.227484 1.551717 3.295223 0.977401 3.528430 5.383076 4.781419 4.610962 3.509454 3.081998 4.329288 3.316037 3.117864 2.917727 3.432675 4.309131 5.134161 0.000000 3.335225 2.731447 3.811532 2.965961 5.186260 1.893489 6.616305 3.765346 0.977739 3.119321 0.962195 5.627334 5.172384 4.811835 4.771162 3.518512 5.614811 4.914065 4.574149 4.884050 1.973447 3.162951 4.648320 2.855581 0.000000 3.418094 4.797824 3.675783 3.241644 3.417443 5.712523 0.961595 4.655546 5.706101 5.294260 7.114804 0.977946 4.796591 3.365834 5.336225 4.664020 1.753623 3.175725 3.900049 3.378256 5.598954 4.620247 2.810461 5.589020 6.188405 0.000000 3.367249 3.709700 4.713396 3.102418 3.399896 4.421509 4.787181 3.154660 4.466230 4.861459 5.748049 3.342423 0.961384 0.983197 6.563380 5.705709 3.864238 4.566291 1.618463 3.064519 5.813121 5.714261 2.747712 4.417792 5.057461 3.897027 0.000000 4.324940 5.111310 4.378714 3.142591 6.101431 3.129091 4.911064 3.321326 4.412259 1.879646 4.903519 4.774527 6.331446 5.472069 0.962252 0.996645 3.316612 1.846165 4.431326 3.252822 3.006153 3.132693 5.254325 2.822413 4.061726 4.639260 5.633614 0.000000 4.163798 5.296308 4.665858 3.033342 5.188302 4.239126 3.343588 2.862681 5.359838 3.281868 6.381244 3.171362 4.968281 4.049343 3.421913 3.369192 0.985432 0.978891 2.964230 1.421807 4.944692 4.581843 4.271779 3.714592 5.439364 2.733823 4.064704 2.801238 0.000000 4.087743 4.647090 5.174432 2.914943 5.126907 3.112763 5.012397 1.025167 4.502127 2.870784 5.394121 4.053419 3.249297 3.107443 4.619987 4.274938 2.966076 2.856834 1.004682 1.066878 5.067831 5.272619 4.200521 2.565086 4.599621 4.143081 2.619873 3.820666 2.484706 0.000000 3.408062 3.825663 2.882814 3.013034 5.307823 3.444360 5.274872 4.654767 3.132363 3.344099 3.596317 4.957060 6.604301 5.601123 3.124027 1.682456 4.707984 3.860531 5.458482 4.939077 0.972692 0.970473 4.755620 3.896489 2.908478 5.224337 6.096050 2.672171 4.675897 5.277770 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4469,-1.5917,-.1619;-.1182,-2.3783,.8942;-.0448,-2.0845,-1.3921;.0386,-.2617,.0125;2.2646,-2.4896,-.2027;-1.954,.7327,1.5992;2.5155,.1485,-2.8047;-.167,1.8952,1.5975;-1.6593,-1.6186,1.3366;-1.8972,1.8904,.5863;-3.0973,-1.5426,1.929;2.4077,-.3211,-1.3331;2.4355,-.337,2.8305;2.3152,-.5834,1.2925;-2.3907,2.4653,-1.8298;-2.06,.9745,-1.4623;1.5054,1.7733,-1.3894;.0098,2.2532,-1.2625;1.3939,1.3471,1.7196;.9306,2.3014,.4257;-2.7245,-.8487,-.5755;-1.7579,-1.181,-1.7111;1.9054,-1.6023,-.1065;-1.7005,1.6714,1.5183;-2.4709,-1.0742,1.3686;2.5556,.4639,-1.8972;2.4071,.1123,1.9811;-1.8064,1.923,-1.2909;.9258,2.4613,-.9871;.8219,2.1356,1.474;-2.5362,-.6385,-1.5063; 0.5028651 0.4792246 0.4004427 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= 9.98D-05 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99525127931 -1012.99525128 1 1.009879261543e+03 -4.666295692126e+03 1.511596365360e+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 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= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.17% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.42D+01 1.01D+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= 3.04D+00 1.79D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.95D-02 2.42D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.28D-04 9.57D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.23D-07 3.26D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.46D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.88D-13 3.57D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.92D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.843 -1.650 91.817 -0.528 -1.948 92.359 108.583 -2.642 110.577 -0.702 -2.274 112.319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10432.600S Wed Mar 13 09:01:27 2024 -24.64631 -24.64071 -24.63886 -19.17517 -19.15851 -19.14925 -19.14515 -19.13866 -19.13487 -19.13250 -19.13163 -19.12824 -6.85647 -1.19988 -1.15541 -1.15370 -1.08203 -1.04778 -1.03998 -1.03679 -1.03049 -1.02262 -1.01809 -1.01538 -1.01065 -0.58868 -0.58469 -0.57167 -0.56910 -0.56498 -0.55762 -0.55123 -0.54621 -0.54015 -0.53692 -0.52904 -0.50287 -0.49830 -0.45737 -0.44266 -0.43888 -0.43485 -0.42294 -0.41506 -0.41115 -0.40970 -0.40155 -0.39997 -0.38826 -0.38736 -0.38161 -0.36900 -0.36611 -0.35244 -0.34594 -0.34303 -0.33458 -0.33300 -0.33130 -0.32732 -0.32460 -0.02156 -0.00310 0.00692 0.01802 0.03435 0.05477 0.07243 0.07565 0.08846 0.09688 0.09764 0.10934 0.11422 0.12581 0.13521 0.13830 0.13892 0.14706 0.15154 0.15346 0.15927 0.16402 0.17046 0.17126 0.17759 0.18532 0.19060 0.19876 0.20368 0.21200 0.21358 0.22044 0.22284 0.22868 0.23074 0.23434 0.23730 0.24531 0.24739 0.25195 0.26300 0.26590 0.27036 0.27561 0.27753 0.28269 0.28738 0.29070 0.29823 0.29904 0.30782 0.31719 0.32821 0.33416 0.33713 0.34402 0.34887 0.36138 0.37298 0.38257 0.39824 0.40247 0.40941 0.42832 0.43354 0.44852 0.45515 0.45754 0.48056 0.48857 0.49671 0.50814 0.51274 0.52121 0.52230 0.53091 0.53655 0.53929 0.54699 0.55968 0.56397 0.57588 0.58698 0.59479 0.59814 0.60385 0.62599 0.62857 0.63666 0.64124 0.64798 0.65742 0.66561 0.69164 0.69476 0.72914 0.93221 0.94787 0.94976 0.96842 0.97755 0.98463 0.99366 1.00151 1.00490 1.01032 1.02058 1.02531 1.02837 1.04178 1.04863 1.05563 1.05669 1.06409 1.07305 1.08462 1.09252 1.10065 1.10455 1.10651 1.12156 1.13689 1.14180 1.14835 1.17434 1.19326 1.24094 1.24825 1.25962 1.26905 1.27866 1.29062 1.29655 1.30082 1.32205 1.32644 1.34271 1.35102 1.36074 1.36957 1.37350 1.38929 1.39438 1.40422 1.41474 1.41690 1.42461 1.43568 1.46592 1.47345 1.48132 1.49059 1.51256 1.52059 1.52830 1.52936 1.54984 1.55890 1.56901 1.58083 1.59097 1.59352 1.60373 1.62082 1.64238 1.64537 1.68004 1.69117 1.69900 1.71106 1.71629 1.73697 1.74171 1.77617 1.78304 1.79352 1.79961 1.83662 1.87053 1.89443 1.91988 1.96812 2.02248 2.02537 2.03261 2.03615 2.05497 2.06892 2.15468 2.16854 2.18050 2.20055 2.20244 2.22994 2.25213 2.26543 2.27699 2.28817 2.32431 2.33174 2.33949 2.38112 2.41035 2.42813 2.44068 2.47788 2.50031 2.51083 2.53478 2.54975 2.65014 2.65029 2.66311 2.68337 2.69144 2.70326 2.72836 2.76633 2.76938 2.79721 2.82428 2.83145 2.84589 2.91655 3.05032 3.06462 3.07246 3.10160 3.10972 3.11442 3.11961 3.12709 3.13136 3.14065 3.15060 3.15904 3.17941 3.18622 3.18834 3.20868 3.21232 3.28425 3.29026 3.29547 3.29961 3.30767 3.31976 3.34995 3.35468 3.35691 3.50972 3.53448 3.66197 3.67626 3.70138 3.71323 3.72441 3.72752 3.75859 3.78236 3.80337 3.80961 3.84007 3.84751 3.86147 3.86555 3.87529 3.87871 3.89378 3.90431 3.91405 3.91718 3.92257 3.93556 3.94044 3.94993 3.96756 3.97789 4.10430 4.23280 4.25040 4.37294 4.65437 4.72760 4.98076 4.98134 4.99746 5.00664 5.01144 5.03365 5.04358 5.10462 5.17956 5.31143 5.35828 5.38531 5.40073 5.41739 5.43525 5.45771 5.47648 5.57266 5.64214 5.65131 5.65362 5.65720 5.68384 5.70730 5.72618 5.74004 5.78570 6.33820 6.38185 6.42590 6.43617 6.51678 6.55780 6.60250 6.63742 6.73316 14.57048 49.87555 49.89010 49.89345 49.90388 49.90965 49.92748 49.93562 49.95781 49.97841 66.84097 66.86006 66.87079 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.803234 -0.368296 -0.366376 -0.350095 0.313717 0.382979 0.271973 0.519869 0.294461 0.349970 0.306140 0.349636 0.283800 0.365259 0.303673 0.427822 0.443247 0.385581 0.527505 0.529726 0.334860 0.277099 -0.761727 -0.674094 -0.687851 -0.645389 -0.667958 -0.794135 -0.749152 -0.816680 -0.588798 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.803234 -0.368296 -0.366376 -0.350095 -0.448010 0.058855 -0.087251 -0.023781 -0.018899 -0.062639 0.079676 0.760420 0.023160 0.00000 -2.65385211e-01 -7.86022568e-01 3.95732336e-01 9.48430175e+01 -1.64975224e+00 9.18172164e+01 -5.28369565e-01 -1.94753874e+00 9.23592922e+01 -2.0018 -0.0009 0.0008 0.0009 2.5721 5.9489 25.2358 47.8474 52.0996 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 25.2160 47.8431 52.0983 73.7868 77.5231 84.0636 92.7625 97.4492 111.3675 120.5665 132.9511 149.1178 154.1025 164.5739 180.5653 188.7428 195.8897 215.2976 219.3639 222.6433 243.2898 249.1080 289.9537 298.7174 316.3498 328.6362 335.8528 359.3835 372.3699 395.1054 413.9425 419.1494 448.9460 468.4784 477.5470 492.8621 509.9317 515.5588 539.2694 553.1492 603.4505 640.5725 670.6734 707.6744 724.9932 739.8645 744.4776 764.2903 784.7532 857.4232 881.9493 912.9806 965.2556 1004.3726 1016.8979 1052.4454 1062.9618 1074.8022 1169.6843 1385.2753 1638.1096 1639.3173 1656.8764 1671.7426 1692.3176 1702.3278 1734.3513 1774.1285 1879.3076 2088.1496 2745.4151 3092.9906 3203.1780 3421.5158 3463.8067 3546.7687 3567.9564 3577.6865 3596.2551 3630.7522 3679.1852 3744.5897 3869.0030 3873.8297 3879.8733 3884.7959 3887.6060 5.6955 5.4453 5.7923 4.6790 7.7923 7.5412 6.4078 7.5609 6.8713 7.5309 6.1907 5.3912 5.5410 5.9886 5.9900 5.6231 6.2275 4.4684 2.2533 1.9449 1.5361 3.0943 4.7012 2.7239 1.6367 2.7135 3.6936 6.1414 1.1391 1.1016 5.5445 1.2516 1.4433 1.2314 2.6135 1.1979 1.6962 4.4795 2.2195 1.1614 1.0433 1.0722 1.0622 1.4792 1.0664 1.1396 1.2223 1.4645 1.3551 1.1022 1.1445 1.0927 1.9204 2.0300 1.4735 1.0573 8.2418 1.0515 2.2251 1.1118 1.0788 1.0782 1.0754 1.0741 1.0626 1.0735 1.0658 1.0251 1.0453 1.1273 1.0818 1.0592 1.0677 1.0641 1.0631 1.0648 1.0605 1.0617 1.0566 1.0737 1.0533 1.0764 1.0654 1.0660 1.0693 1.0684 1.0680 0.0021 0.0073 0.0093 0.0150 0.0276 0.0314 0.0325 0.0423 0.0502 0.0645 0.0645 0.0706 0.0775 0.0956 0.1151 0.1180 0.1408 0.1220 0.0639 0.0568 0.0536 0.1131 0.2329 0.1432 0.0965 0.1727 0.2455 0.4673 0.0931 0.1013 0.5597 0.1296 0.1714 0.1592 0.3512 0.1714 0.2599 0.7015 0.3803 0.2094 0.2238 0.2592 0.2815 0.4365 0.3302 0.3675 0.3991 0.5040 0.4917 0.4774 0.5245 0.5366 1.0542 1.2065 0.8977 0.6900 5.4867 0.7157 1.7937 1.2570 1.7057 1.7072 1.7394 1.7686 1.7930 1.8329 1.8889 1.9011 2.1751 2.8960 4.8041 5.9702 6.4542 7.3399 7.5149 7.8922 7.9539 8.0068 8.0513 8.3390 8.4006 8.8926 9.3963 9.4251 9.4835 9.4996 9.5102 3.2710 9.1670 3.9781 3.4449 2.8478 2.7406 1.4207 1.8648 2.3683 0.8315 2.7370 4.2158 10.0057 1.7452 1.6046 4.4156 9.4796 22.5143 2.7762 39.9714 194.7099 38.9866 38.5611 28.1521 34.0688 4.9256 58.0332 7.5475 47.5518 59.9897 84.9405 4.0173 39.0445 77.9175 28.0835 19.6528 23.2082 49.4405 76.6359 11.6753 26.8862 63.0087 45.5291 77.6152 180.0639 227.5526 99.7538 121.4316 19.8339 137.9600 119.0236 188.9990 73.6799 496.2936 9.8025 127.0165 525.9789 15.5561 326.8321 339.8496 83.2804 40.6962 62.6933 70.4743 25.1299 54.1719 58.6403 21.6521 141.7252 2304.8365 1885.7566 874.2874 1061.4507 712.1907 882.8202 172.7961 762.1434 603.4173 572.0052 321.8253 395.1838 357.8569 58.3093 63.6546 98.4178 120.6890 44.8587 0.02 -0.01 0.06 -0.07 -0.15 -0.11 0.12 0.17 -0.06 0.01 -0.03 0.20 0.02 -0.01 0.17 0.02 -0.02 -0.01 -0.58 -0.29 -0.08 0.00 0.02 0.00 -0.05 -0.07 -0.06 -0.02 0.01 0.03 -0.06 -0.02 -0.09 -0.07 -0.08 0.01 0.32 0.23 0.03 0.04 0.06 0.07 -0.00 0.06 0.02 0.00 0.05 -0.00 -0.05 -0.08 -0.02 -0.01 0.01 0.00 0.02 0.07 0.02 -0.00 0.01 -0.01 0.05 0.02 -0.06 0.11 0.08 -0.03 0.01 -0.01 0.16 -0.00 -0.02 0.02 -0.03 -0.03 -0.06 -0.19 -0.17 -0.13 0.09 0.14 -0.01 -0.01 0.05 0.02 0.00 -0.04 -0.02 -0.01 0.05 -0.00 0.08 0.05 -0.04 -0.05 -0.02 -0.04 -0.11 -0.10 -0.14 -0.01 0.11 -0.10 -0.02 -0.02 0.07 -0.07 -0.07 0.03 0.03 0.01 0.04 0.57 0.10 0.23 0.01 0.04 -0.02 -0.02 -0.02 0.03 0.00 -0.02 -0.00 0.02 0.02 0.12 0.11 -0.01 0.16 0.36 0.21 -0.10 0.01 0.04 -0.05 -0.02 -0.07 -0.01 -0.06 -0.07 0.03 0.03 -0.03 0.01 -0.01 -0.10 -0.06 0.03 0.08 -0.06 -0.02 0.04 -0.06 -0.06 -0.04 0.09 -0.09 -0.05 0.06 -0.05 -0.06 0.03 0.01 0.02 0.00 -0.00 0.01 0.09 0.22 0.04 0.26 0.09 0.11 -0.14 -0.02 -0.07 -0.00 -0.03 -0.03 -0.06 0.00 0.06 -0.05 -0.08 -0.06 0.08 -0.03 -0.04 0.07 0.01 0.04 0.15 -0.10 -0.12 0.13 0.01 -0.02 0.00 -0.04 -0.07 -0.01 -0.03 -0.10 -0.04 0.13 0.09 0.07 0.01 -0.09 0.03 -0.11 -0.06 -0.08 -0.01 -0.04 0.03 -0.17 -0.06 -0.22 -0.05 0.00 0.03 0.57 0.20 -0.19 0.14 0.04 -0.14 -0.00 0.10 0.04 0.02 0.08 -0.04 -0.03 0.05 0.05 -0.02 0.09 0.03 0.06 -0.00 -0.04 -0.03 0.03 0.03 -0.01 0.05 -0.15 0.06 0.08 -0.09 -0.02 -0.06 -0.00 -0.01 -0.10 0.02 -0.12 -0.07 -0.17 -0.03 0.04 0.09 0.24 0.11 -0.23 -0.00 0.08 0.02 -0.02 0.06 0.04 -0.01 -0.03 0.02 0.06 0.08 -0.13 0.04 -0.07 0.02 0.05 -0.08 0.02 0.02 -0.05 0.02 0.03 -0.07 0.04 0.05 -0.05 0.04 0.07 -0.01 0.00 0.40 -0.01 0.08 0.03 0.04 -0.09 0.05 -0.04 -0.04 -0.06 0.07 0.10 0.02 -0.02 -0.10 0.02 -0.03 0.05 -0.41 -0.05 0.07 -0.04 -0.02 0.04 -0.21 0.20 0.14 -0.14 0.19 0.04 -0.14 -0.06 -0.16 -0.13 0.03 -0.12 0.01 0.02 -0.13 -0.03 -0.00 -0.16 0.09 0.09 -0.03 0.09 0.20 -0.05 0.04 -0.05 0.01 0.03 0.00 0.06 0.06 -0.02 -0.06 0.04 -0.01 0.09 -0.11 -0.03 0.06 -0.18 0.19 0.10 -0.10 -0.02 -0.17 0.02 0.03 -0.16 0.07 0.15 -0.02 -0.00 0.10 -0.04 -0.14 0.20 -0.03 0.12 -0.01 -0.04 0.01 0.12 -0.20 -0.03 0.03 0.17 0.07 -0.03 0.20 0.02 -0.14 0.01 0.13 -0.01 0.05 -0.15 0.04 -0.10 0.07 -0.06 0.20 -0.17 0.02 -0.14 0.07 -0.03 0.04 -0.01 0.04 0.10 0.03 0.00 0.10 -0.15 -0.09 0.30 -0.07 -0.11 0.13 -0.05 -0.11 -0.06 -0.07 -0.15 0.02 0.15 0.04 -0.00 0.05 -0.05 -0.05 -0.06 -0.15 -0.12 0.00 -0.10 -0.09 -0.01 0.05 0.13 0.13 -0.05 0.20 -0.16 0.03 -0.12 0.05 -0.07 -0.02 0.07 0.02 0.08 -0.11 -0.12 0.24 -0.05 -0.11 -0.06 0.12 0.01 -0.04 -0.03 -0.14 -0.11 0.02 -0.13 -0.06 -0.10 -0.05 -0.07 0.14 -0.21 -0.08 0.03 -0.11 -0.19 0.04 -0.12 0.05 -0.02 0.17 0.05 -0.27 0.04 0.12 -0.02 0.09 0.09 0.09 0.22 0.04 -0.00 0.13 0.01 0.11 0.26 0.09 -0.11 0.04 0.12 0.27 0.09 -0.05 -0.03 -0.05 -0.01 -0.08 -0.04 -0.01 0.04 -0.01 -0.00 -0.12 0.09 0.12 -0.10 0.14 0.11 -0.03 0.01 0.03 -0.03 0.09 0.09 0.15 0.00 -0.01 0.12 -0.05 -0.03 0.02 -0.14 0.07 -0.00 0.16 0.02 0.11 0.25 0.08 -0.20 0.05 0.11 -0.01 0.01 -0.08 -0.06 0.02 0.01 -0.09 0.12 0.11 -0.01 0.05 0.09 0.13 -0.05 -0.03 -0.06 -0.02 0.05 0.01 -0.11 0.01 -0.05 0.01 0.03 -0.14 -0.06 0.14 0.00 0.11 -0.07 0.25 0.02 -0.03 0.02 0.17 0.05 0.24 0.06 -0.00 -0.05 -0.04 -0.04 0.22 -0.02 -0.05 -0.06 0.09 -0.08 -0.15 0.15 0.04 -0.33 -0.13 0.07 -0.00 -0.03 0.04 -0.03 -0.13 -0.03 0.02 -0.13 -0.07 -0.07 0.18 -0.06 -0.08 0.09 0.04 0.22 0.04 -0.05 0.14 0.11 -0.03 -0.03 -0.07 -0.13 -0.01 -0.12 -0.09 -0.06 0.08 0.01 0.25 0.02 -0.05 -0.01 0.02 -0.09 -0.12 0.16 0.06 0.03 -0.08 0.09 0.01 -0.12 -0.07 -0.07 0.15 -0.02 0.23 0.07 -0.02 -0.02 -0.12 -0.13 0.08 0.06 0.04 -0.00 0.09 0.02 -0.02 0.18 0.03 0.24 0.10 0.11 -0.04 -0.16 -0.10 -0.11 0.10 -0.11 0.09 0.05 0.04 0.01 -0.13 0.01 0.01 0.14 -0.01 -0.03 0.09 -0.11 0.02 0.13 -0.00 0.02 -0.01 0.02 0.16 -0.19 0.03 0.17 -0.20 0.03 -0.20 -0.05 -0.18 -0.18 -0.04 -0.11 -0.20 -0.06 0.00 -0.20 -0.05 0.04 0.00 -0.22 -0.01 -0.04 -0.16 0.02 -0.03 -0.03 -0.03 0.05 -0.01 0.03 0.07 -0.12 -0.02 -0.04 0.08 -0.12 -0.00 0.12 -0.03 -0.06 0.03 0.06 0.14 -0.19 0.03 -0.21 -0.02 -0.14 -0.19 -0.08 0.03 0.02 -0.20 0.02 -0.01 -0.07 -0.03 0.01 0.02 -0.01 -0.13 0.09 -0.02 0.09 -0.01 -0.03 0.08 0.05 -0.11 -0.03 -0.07 0.09 0.05 -0.20 -0.12 -0.16 -0.03 0.11 0.06 -0.14 -0.13 -0.11 -0.20 0.08 0.06 -0.17 -0.11 -0.08 -0.14 0.17 -0.08 0.07 0.14 -0.12 0.03 0.10 0.02 -0.09 0.10 -0.06 0.05 -0.06 0.02 0.08 -0.03 -0.02 0.18 -0.06 0.02 0.26 -0.09 0.08 -0.04 -0.12 0.04 0.06 -0.07 -0.03 0.04 0.20 -0.05 0.04 0.17 -0.00 -0.06 0.13 0.09 -0.22 -0.13 -0.09 -0.18 0.12 -0.13 0.04 0.08 0.03 -0.04 0.06 0.03 0.09 -0.12 0.03 0.23 -0.08 0.04 -0.06 -0.10 -0.02 0.06 0.20 0.02 -0.00 0.01 -0.04 0.04 0.01 -0.14 0.11 0.02 0.25 0.05 0.08 -0.09 -0.26 -0.09 0.03 -0.02 0.15 -0.04 0.04 -0.00 -0.03 0.14 -0.03 -0.04 -0.02 -0.02 -0.01 -0.09 0.08 -0.06 -0.04 -0.06 -0.05 -0.06 -0.04 -0.29 0.01 -0.10 -0.13 -0.03 -0.10 0.09 -0.19 0.15 0.19 -0.17 0.11 0.04 0.11 0.01 0.05 0.09 -0.02 -0.08 0.11 -0.12 -0.03 0.19 -0.04 0.04 -0.11 -0.07 0.15 -0.12 0.03 0.01 -0.22 -0.09 -0.01 -0.01 0.10 -0.04 -0.03 -0.03 -0.08 -0.02 0.02 -0.24 -0.01 -0.11 0.13 -0.15 0.14 0.04 0.16 -0.06 -0.04 0.16 -0.05 0.15 -0.10 -0.04 -0.05 0.02 0.04 -0.05 -0.02 -0.00 0.02 0.02 0.00 -0.12 -0.00 0.06 -0.02 0.10 -0.05 -0.20 0.05 0.12 0.20 0.05 -0.08 -0.07 -0.18 -0.10 -0.08 0.09 0.15 -0.12 0.01 0.08 -0.08 0.04 0.16 -0.00 0.13 -0.07 0.01 -0.07 -0.01 0.07 -0.10 -0.02 0.03 -0.08 0.04 0.18 -0.04 0.04 0.03 0.15 -0.18 0.01 0.10 -0.12 -0.04 -0.22 -0.14 -0.04 -0.13 -0.10 0.13 -0.05 -0.11 0.31 -0.05 0.03 -0.05 0.08 0.03 -0.12 0.03 0.09 -0.08 0.08 0.18 0.06 0.10 -0.09 0.08 -0.09 -0.03 0.07 -0.01 0.07 0.02 0.10 -0.12 -0.07 -0.24 -0.14 0.28 -0.05 -0.07 0.05 -0.04 -0.00 0.04 -0.04 -0.01 0.09 -0.04 -0.01 0.02 -0.04 0.01 0.09 0.02 -0.05 -0.20 0.24 0.11 -0.05 0.07 0.03 0.07 0.05 -0.00 -0.08 0.05 -0.12 -0.07 0.18 0.07 -0.20 -0.18 -0.39 -0.03 0.09 0.03 -0.07 -0.03 0.01 0.06 -0.05 0.01 0.21 -0.10 -0.07 0.08 -0.08 0.14 -0.01 0.03 -0.04 -0.04 -0.04 -0.00 0.02 -0.07 -0.10 -0.01 -0.05 -0.16 -0.01 0.06 0.25 -0.19 -0.02 0.11 0.06 0.00 0.01 -0.14 0.22 0.09 -0.14 -0.03 -0.20 -0.06 0.09 0.02 0.05 -0.04 -0.00 0.15 -0.07 0.02 -0.04 0.01 -0.03 0.04 -0.05 -0.11 -0.12 0.04 0.22 0.03 -0.04 0.04 -0.01 -0.05 0.02 0.06 -0.02 0.03 0.03 -0.04 0.06 0.04 -0.03 0.06 0.00 0.01 -0.08 -0.16 -0.08 -0.07 -0.14 -0.10 -0.09 0.03 0.10 -0.08 0.04 -0.02 -0.11 0.05 0.14 -0.04 0.10 0.10 -0.02 0.18 0.07 -0.02 -0.03 -0.07 0.00 -0.24 0.02 0.28 -0.13 0.01 0.06 0.19 0.25 -0.06 0.21 0.20 -0.09 -0.09 -0.14 -0.01 0.05 0.04 0.17 -0.15 -0.05 0.00 -0.23 -0.05 -0.06 0.03 -0.04 0.09 0.02 0.00 -0.09 0.03 0.10 -0.09 0.13 0.02 -0.12 -0.05 -0.01 -0.05 -0.13 -0.01 0.14 0.18 0.23 -0.06 -0.08 -0.11 0.04 -0.23 -0.07 -0.02 0.00 0.03 -0.02 0.04 0.03 0.01 -0.02 0.04 -0.00 -0.00 0.03 -0.02 -0.01 0.02 -0.04 -0.02 -0.15 0.06 -0.10 -0.10 0.18 -0.07 -0.11 -0.06 0.24 0.10 -0.07 -0.11 -0.05 0.18 0.31 0.11 0.09 -0.12 -0.07 0.20 -0.03 0.04 0.11 0.09 -0.00 0.12 0.21 0.03 -0.02 0.08 0.01 -0.05 0.01 -0.02 -0.01 0.03 0.03 -0.07 -0.04 -0.03 -0.09 -0.07 -0.05 -0.16 -0.13 0.03 -0.15 -0.23 -0.02 -0.20 0.00 0.02 -0.00 -0.09 -0.11 0.15 0.24 0.10 -0.01 -0.16 -0.07 0.18 0.09 0.01 0.09 0.16 -0.02 -0.01 0.03 0.04 -0.08 -0.08 -0.09 -0.14 -0.20 0.01 -0.16 -0.01 0.06 -0.04 0.12 0.03 -0.01 -0.02 0.04 -0.03 -0.07 0.03 -0.03 0.01 0.11 -0.13 -0.08 0.21 -0.05 -0.13 -0.15 0.23 -0.03 0.04 -0.08 0.00 -0.06 0.06 0.03 0.07 -0.22 -0.03 -0.21 -0.04 -0.14 -0.18 0.23 0.02 -0.07 -0.03 0.05 -0.00 -0.04 -0.26 -0.03 0.26 -0.03 -0.02 0.09 0.11 -0.10 0.07 0.19 0.12 -0.03 -0.03 -0.05 -0.00 0.09 0.01 0.01 0.07 -0.12 -0.01 0.10 -0.03 -0.01 -0.00 0.10 -0.10 -0.03 0.18 -0.17 -0.04 -0.13 0.02 -0.15 -0.17 0.23 0.05 -0.03 -0.01 -0.13 0.00 0.15 0.19 0.03 -0.01 0.01 -0.03 -0.02 0.08 -0.07 -0.00 0.07 -0.03 0.02 0.09 -0.02 0.01 0.11 -0.01 -0.00 0.06 -0.03 0.02 0.11 0.00 0.04 -0.09 0.09 0.17 -0.09 0.02 0.02 0.11 0.06 0.06 -0.19 0.01 0.11 -0.04 0.04 0.12 -0.08 -0.13 0.35 0.03 -0.01 0.02 -0.23 -0.06 -0.13 -0.03 -0.01 -0.15 0.05 0.14 -0.11 -0.07 0.13 -0.14 0.03 -0.03 0.04 0.04 0.01 0.01 0.06 -0.02 -0.05 0.04 0.03 -0.02 -0.33 -0.02 -0.27 -0.12 0.01 -0.09 0.09 -0.00 0.01 -0.03 0.07 0.11 -0.23 -0.07 0.24 -0.01 0.00 0.02 -0.07 -0.03 -0.12 -0.01 0.09 -0.10 0.04 -0.01 0.02 0.09 0.03 0.00 -0.17 -0.01 -0.23 0.03 -0.09 -0.05 -0.01 -0.07 -0.05 -0.11 -0.06 -0.03 0.11 -0.06 -0.03 0.02 -0.10 -0.13 -0.09 0.06 -0.02 0.24 0.17 -0.12 -0.07 0.01 -0.06 -0.14 0.04 0.02 0.02 -0.04 -0.14 -0.06 0.01 0.19 -0.04 0.02 -0.17 -0.16 0.04 0.28 0.21 0.22 0.27 -0.01 0.02 0.18 0.00 -0.01 0.04 0.03 0.01 -0.03 0.03 -0.00 0.00 -0.01 0.16 0.09 -0.01 0.01 -0.05 -0.19 0.00 -0.11 -0.02 0.01 0.02 0.02 -0.11 -0.11 -0.03 0.03 -0.11 -0.15 0.02 0.11 -0.01 0.08 -0.08 0.22 0.15 0.32 0.01 -0.02 0.11 0.03 -0.00 -0.00 -0.07 0.07 -0.03 -0.04 0.03 -0.07 0.05 0.01 0.01 0.08 -0.00 0.00 0.09 0.02 -0.01 -0.02 -0.02 0.03 0.10 0.08 -0.01 0.01 -0.15 -0.14 0.25 0.07 0.02 -0.07 -0.10 -0.04 -0.17 0.16 0.04 0.13 -0.16 -0.17 -0.12 0.37 0.16 -0.08 -0.08 -0.02 -0.33 -0.11 -0.15 0.01 0.08 -0.18 0.11 0.03 0.20 0.04 -0.04 0.07 -0.06 -0.10 0.01 -0.06 -0.12 0.03 -0.03 -0.02 -0.03 -0.05 -0.02 0.02 -0.10 0.08 0.03 -0.01 0.06 0.10 0.06 0.07 -0.04 0.07 -0.17 -0.15 -0.14 0.21 0.01 -0.09 -0.01 0.06 -0.05 0.00 -0.10 0.10 -0.06 0.13 -0.06 -0.09 -0.00 -0.06 -0.03 0.01 -0.01 0.08 0.05 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.05 0.03 0.05 -0.04 -0.45 -0.02 0.06 -0.01 0.04 -0.04 0.05 -0.04 0.03 0.07 -0.03 -0.14 0.09 -0.07 0.11 0.08 0.17 0.14 0.65 0.13 0.07 -0.08 -0.19 0.14 0.10 0.04 0.16 0.01 -0.02 0.04 -0.02 -0.03 -0.01 -0.07 -0.14 0.02 -0.04 -0.00 0.00 -0.00 -0.03 -0.06 -0.06 0.03 -0.09 -0.03 0.07 -0.07 -0.00 -0.01 0.04 0.02 0.05 -0.10 0.03 -0.07 0.05 0.02 0.09 0.00 -0.06 -0.06 -0.00 0.07 -0.05 0.10 -0.07 -0.06 -0.03 0.00 0.01 -0.04 -0.02 0.09 -0.07 -0.01 0.01 0.01 -0.05 0.01 0.01 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.04 -0.04 0.22 -0.02 0.08 -0.03 0.71 0.08 -0.12 0.01 0.01 0.02 0.10 -0.06 -0.01 0.04 0.02 -0.10 0.10 -0.14 0.00 -0.07 -0.12 -0.20 -0.38 -0.10 -0.09 0.02 0.08 -0.13 0.06 0.01 0.09 0.03 -0.02 0.02 -0.07 0.04 -0.04 -0.06 0.01 0.06 0.02 -0.05 -0.00 0.01 -0.00 0.05 0.00 -0.00 -0.05 -0.05 0.04 -0.10 -0.01 -0.02 0.08 -0.02 0.07 -0.07 0.08 -0.09 0.02 -0.04 -0.02 -0.05 0.02 0.01 -0.05 0.05 -0.03 0.06 -0.05 0.02 0.02 0.01 -0.02 0.04 -0.04 0.03 -0.05 0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.00 0.64 0.15 -0.08 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.01 0.03 0.01 -0.12 -0.04 -0.15 0.64 0.11 0.06 -0.07 -0.09 0.11 -0.02 0.01 -0.03 0.01 0.03 -0.00 0.03 -0.07 -0.06 0.07 0.02 -0.02 -0.03 0.01 0.06 0.05 -0.05 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.01 -0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.10 0.05 -0.02 -0.07 -0.01 0.03 -0.01 0.03 -0.02 0.09 -0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.01 -0.02 -0.01 0.03 -0.09 0.01 0.01 0.01 -0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.06 -0.01 -0.04 -0.07 -0.40 0.30 -0.01 0.03 0.03 -0.05 0.05 -0.03 -0.00 -0.06 0.00 -0.02 0.05 0.04 0.00 -0.00 0.15 -0.03 -0.60 -0.12 -0.10 0.03 0.07 -0.14 -0.05 0.06 0.06 -0.04 0.06 0.01 0.17 -0.21 0.06 0.16 -0.10 -0.02 0.01 0.03 -0.06 0.04 -0.03 -0.11 0.04 -0.05 0.01 0.01 -0.04 -0.01 -0.02 -0.02 0.05 -0.05 -0.03 -0.03 0.06 -0.00 -0.02 -0.05 0.20 0.02 0.04 -0.01 -0.06 -0.04 0.05 0.03 0.16 -0.17 0.02 0.01 0.03 -0.06 0.00 -0.05 0.00 0.00 0.01 0.02 -0.03 0.03 0.02 0.09 -0.01 0.00 -0.05 -0.00 0.04 -0.03 0.00 -0.16 0.04 -0.11 -0.13 0.17 -0.09 -0.03 -0.05 0.21 -0.03 -0.00 -0.01 -0.01 -0.17 0.02 0.00 0.11 0.19 0.25 0.01 -0.05 -0.02 0.21 -0.41 -0.07 0.11 -0.19 -0.07 0.05 0.02 -0.04 0.04 0.05 0.06 -0.02 0.05 0.03 -0.03 0.04 0.02 -0.09 0.32 -0.00 -0.05 0.20 -0.11 -0.09 -0.09 -0.02 -0.01 -0.06 0.04 -0.00 -0.00 -0.01 -0.12 -0.05 -0.03 -0.00 0.00 -0.03 0.04 -0.06 -0.04 0.15 -0.28 0.00 0.01 0.06 0.04 -0.03 0.06 0.01 -0.06 0.29 -0.03 -0.02 -0.05 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.06 -0.02 -0.30 -0.07 -0.06 0.02 0.03 -0.04 -0.01 -0.02 -0.05 -0.04 -0.04 0.28 0.04 0.19 0.29 0.44 0.03 0.01 0.04 -0.04 0.10 0.02 -0.02 0.03 0.03 0.27 0.13 -0.18 0.12 0.19 0.13 -0.09 0.01 -0.01 -0.10 -0.01 0.06 0.03 -0.07 -0.01 0.01 -0.04 0.00 -0.19 -0.23 -0.03 0.03 -0.18 0.14 -0.01 0.00 -0.01 0.01 0.02 -0.04 -0.01 -0.03 -0.06 0.02 -0.01 0.00 -0.03 0.06 0.00 0.09 0.19 0.08 -0.08 -0.00 0.01 0.03 -0.06 -0.00 -0.01 -0.19 0.02 0.00 -0.00 0.00 0.04 -0.03 -0.01 -0.03 0.02 0.00 -0.00 0.00 -0.05 -0.00 -0.02 0.23 0.07 -0.06 -0.19 0.02 0.03 -0.01 0.05 0.02 -0.01 -0.03 -0.04 -0.06 -0.11 0.16 0.07 0.26 0.37 0.59 0.02 -0.01 -0.02 0.01 0.01 0.00 -0.03 -0.00 0.00 0.05 -0.20 -0.24 -0.02 -0.13 0.10 0.04 0.01 0.02 0.04 -0.01 0.05 0.03 -0.02 -0.01 0.05 0.00 -0.03 -0.26 -0.02 -0.08 0.07 0.08 0.16 0.00 0.00 0.04 -0.05 -0.00 0.02 -0.01 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.09 -0.00 0.04 0.02 0.02 0.05 -0.01 -0.02 0.03 0.09 0.01 -0.00 -0.00 -0.01 0.11 -0.07 -0.00 -0.09 0.07 -0.00 -0.01 0.01 -0.10 -0.04 -0.09 0.61 -0.16 -0.04 0.07 0.00 0.01 -0.02 0.16 0.02 0.00 -0.03 0.04 0.09 -0.04 -0.18 -0.09 -0.23 -0.11 -0.37 0.12 -0.02 -0.03 0.11 0.04 0.03 -0.11 -0.05 0.04 -0.12 0.10 0.23 0.01 0.05 -0.05 -0.05 -0.00 0.03 -0.03 0.07 0.06 0.11 0.03 -0.03 0.06 0.02 -0.10 0.16 0.03 0.06 0.01 -0.02 -0.04 -0.00 -0.02 0.10 -0.12 -0.07 -0.05 -0.01 0.07 0.03 0.01 0.00 -0.02 -0.00 -0.02 -0.00 0.02 0.04 0.02 -0.01 0.02 0.05 0.12 0.03 -0.04 -0.01 -0.06 0.00 -0.01 0.00 -0.00 -0.10 0.04 -0.02 0.05 -0.08 0.01 0.03 -0.00 0.10 0.05 0.13 -0.62 -0.17 -0.08 -0.05 0.07 -0.15 0.03 0.29 0.02 0.01 0.07 0.08 0.00 -0.12 -0.11 -0.07 0.07 -0.01 0.02 -0.09 0.02 0.07 0.02 0.24 0.09 -0.00 -0.03 0.10 -0.09 -0.02 0.11 -0.01 -0.03 0.01 -0.04 0.06 -0.02 -0.04 0.05 0.13 0.20 -0.07 -0.06 0.14 -0.00 -0.09 0.04 0.02 0.00 -0.06 -0.02 -0.07 -0.00 0.05 -0.09 -0.19 -0.08 -0.06 0.03 0.03 0.01 0.03 -0.05 -0.01 -0.06 0.08 0.01 -0.03 -0.03 0.03 -0.01 0.03 0.08 0.23 -0.02 -0.04 -0.00 0.03 -0.01 -0.01 0.03 0.01 -0.08 -0.16 -0.19 -0.13 -0.16 0.15 0.23 0.11 -0.01 0.27 0.39 0.18 0.06 -0.01 0.00 0.09 -0.26 0.10 -0.05 0.03 0.02 -0.13 -0.20 0.03 0.00 -0.00 0.00 -0.18 0.12 -0.10 -0.06 0.13 0.20 0.09 -0.26 -0.13 -0.08 0.07 -0.17 0.03 0.01 -0.01 0.02 0.00 -0.04 0.00 0.02 -0.09 0.00 -0.03 -0.04 -0.04 0.03 0.07 -0.01 -0.02 0.05 0.05 0.04 0.01 -0.07 -0.07 -0.05 0.02 0.30 0.07 -0.00 0.01 0.01 0.01 0.00 0.02 -0.02 -0.02 0.01 0.02 -0.07 -0.03 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.04 0.02 0.04 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 0.03 -0.02 0.03 0.12 -0.01 0.02 -0.00 0.00 0.00 0.06 0.07 0.12 -0.15 0.17 -0.17 -0.07 0.26 -0.00 0.28 0.02 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.52 0.04 0.59 0.05 0.01 -0.05 -0.05 -0.05 -0.00 -0.01 0.15 -0.11 0.00 0.01 0.00 -0.05 -0.03 -0.02 -0.17 -0.01 -0.03 0.02 -0.04 0.13 0.00 0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.05 -0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.01 -0.09 0.19 -0.05 -0.13 -0.00 0.01 -0.01 -0.01 0.04 0.02 -0.22 -0.39 0.28 0.04 0.06 0.01 -0.32 0.51 0.07 -0.03 -0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 -0.21 -0.01 0.23 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.05 -0.04 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 0.28 -0.05 0.05 -0.08 0.02 -0.27 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.02 0.02 -0.02 -0.02 -0.03 -0.00 -0.02 0.04 0.01 0.02 0.01 0.00 0.02 0.03 0.12 0.05 0.07 0.12 -0.02 -0.04 -0.08 -0.03 -0.24 0.01 0.02 -0.03 -0.04 0.03 0.04 -0.00 -0.10 -0.07 0.06 -0.08 -0.05 -0.06 0.17 0.07 -0.00 -0.11 0.10 -0.09 -0.12 -0.05 0.07 -0.04 0.05 -0.01 0.05 0.28 -0.01 0.14 0.25 -0.12 0.06 -0.26 -0.10 -0.01 -0.45 -0.03 0.01 -0.01 -0.04 -0.05 -0.00 0.01 0.03 -0.00 0.15 0.03 -0.01 -0.00 -0.00 0.01 0.04 -0.05 -0.03 -0.02 -0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 0.38 -0.12 -0.02 -0.33 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.04 0.01 0.00 0.01 0.05 -0.04 -0.06 0.45 -0.00 -0.00 -0.02 -0.26 0.54 -0.15 0.02 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.31 -0.37 0.20 -0.18 -0.08 -0.01 0.14 -0.11 0.01 -0.02 -0.02 0.02 -0.01 0.02 -0.03 -0.08 0.14 -0.02 0.01 -0.00 0.02 0.01 0.04 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.05 -0.03 -0.06 0.00 0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.01 0.01 0.03 0.00 0.00 0.01 -0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.07 0.02 0.07 -0.01 -0.02 -0.05 -0.06 0.01 -0.02 0.08 -0.01 -0.05 0.45 -0.04 -0.00 -0.09 0.07 -0.33 0.11 -0.00 -0.02 -0.01 0.05 0.10 0.04 -0.05 0.13 0.04 0.05 -0.05 0.03 0.23 0.16 0.23 -0.01 -0.01 -0.00 -0.15 0.01 0.00 -0.18 -0.29 -0.10 0.23 -0.08 0.16 -0.09 -0.04 -0.10 -0.02 0.17 -0.02 0.01 0.03 0.04 0.01 -0.03 0.00 0.15 -0.11 0.00 -0.20 -0.14 -0.29 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.02 0.03 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.04 -0.00 0.05 0.00 -0.01 -0.03 -0.04 0.01 -0.02 0.05 0.02 -0.02 0.33 0.07 0.00 0.13 0.07 -0.18 0.05 -0.01 0.03 -0.01 -0.04 -0.07 0.01 0.06 -0.18 -0.05 0.01 0.15 0.12 0.08 0.08 0.12 0.02 -0.03 -0.01 -0.09 0.03 -0.01 0.29 0.46 0.16 -0.38 0.11 -0.25 0.13 0.14 -0.01 0.04 -0.24 0.07 -0.02 -0.01 0.01 0.02 -0.00 -0.02 0.05 0.02 0.03 0.16 0.17 0.07 -0.00 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.02 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.02 -0.12 0.02 -0.07 0.00 0.14 -0.02 0.11 -0.08 0.08 -0.13 -0.06 0.30 0.23 -0.02 -0.07 0.02 -0.01 -0.01 -0.08 0.03 0.02 -0.02 -0.03 0.09 0.12 0.06 -0.03 0.04 0.02 0.07 -0.07 0.03 -0.22 0.06 0.05 0.23 -0.48 -0.24 -0.01 0.34 -0.31 -0.05 -0.06 -0.01 0.01 -0.01 0.08 -0.01 0.05 -0.07 -0.01 0.05 0.01 0.02 0.07 0.16 0.04 -0.08 -0.06 0.07 -0.12 -0.01 0.02 0.08 -0.12 -0.01 0.10 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.04 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.03 0.02 -0.01 0.02 0.01 0.02 -0.03 -0.01 -0.00 0.01 -0.06 0.16 0.15 -0.04 -0.04 0.03 -0.19 0.07 -0.00 0.04 -0.01 -0.14 -0.26 -0.04 -0.03 0.01 0.00 -0.23 0.06 -0.24 0.13 0.08 0.13 0.08 -0.19 -0.10 0.04 0.14 -0.12 -0.08 -0.10 -0.01 0.15 -0.03 -0.03 -0.08 -0.02 -0.08 -0.03 0.13 0.01 -0.02 0.00 0.08 0.04 -0.06 -0.01 -0.37 0.30 -0.03 0.08 -0.09 0.49 0.04 -0.02 -0.05 -0.01 0.01 -0.00 0.04 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.05 -0.04 -0.01 0.06 0.03 -0.05 -0.00 -0.08 0.04 -0.08 0.03 0.17 0.15 0.01 0.08 -0.02 -0.07 -0.02 0.25 -0.09 -0.01 0.01 0.03 -0.08 -0.15 0.01 0.01 0.05 0.01 -0.15 0.05 -0.14 -0.07 -0.13 -0.17 -0.15 0.44 0.23 -0.15 -0.32 0.28 -0.06 -0.06 0.00 0.09 -0.02 -0.01 -0.01 -0.07 0.10 0.01 0.02 -0.05 -0.00 -0.05 -0.15 -0.06 0.08 0.03 -0.21 0.17 -0.02 0.03 -0.07 0.27 0.01 0.08 0.05 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.15 -0.01 0.01 -0.12 0.09 -0.11 -0.11 0.07 0.14 -0.13 -0.14 -0.03 0.32 0.00 0.03 0.00 -0.02 -0.15 0.02 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.15 0.04 0.00 0.03 0.05 0.24 -0.06 -0.01 -0.01 0.10 0.05 0.18 -0.08 0.04 -0.03 0.01 0.05 -0.13 0.00 0.13 -0.01 -0.04 0.04 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.01 0.04 0.02 0.38 -0.29 0.03 0.10 0.31 -0.37 0.29 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.05 0.08 0.09 -0.07 -0.08 -0.05 -0.05 -0.03 -0.02 0.05 0.06 0.04 -0.50 0.11 -0.01 0.12 -0.04 0.13 -0.05 -0.01 0.05 -0.04 -0.05 -0.07 -0.02 -0.05 -0.14 -0.03 -0.03 0.09 0.05 -0.14 -0.04 -0.08 0.13 -0.39 -0.21 0.19 0.25 -0.24 0.06 0.04 -0.03 0.08 0.01 -0.13 -0.02 0.00 -0.01 -0.02 0.01 0.05 -0.04 0.00 0.10 0.05 -0.05 -0.02 0.05 0.20 0.05 -0.16 -0.24 0.00 0.03 -0.04 0.18 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.03 0.02 -0.03 -0.01 -0.04 -0.02 0.00 0.02 0.02 -0.03 -0.00 -0.09 -0.05 -0.03 -0.36 -0.01 0.01 -0.01 0.02 -0.05 0.02 0.03 0.04 0.08 0.04 0.36 0.09 -0.10 -0.11 -0.21 -0.06 0.00 -0.01 0.04 -0.10 -0.05 0.00 0.06 -0.06 -0.14 -0.02 0.15 -0.19 -0.00 0.23 0.08 0.07 0.01 0.03 -0.07 -0.06 0.04 0.05 0.03 -0.03 -0.02 -0.02 -0.18 -0.30 -0.10 0.33 0.44 0.13 -0.03 -0.01 0.04 0.00 -0.01 0.01 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.06 0.04 0.04 0.41 -0.02 0.02 -0.01 -0.02 0.06 -0.04 -0.04 -0.08 0.05 -0.05 -0.39 -0.10 -0.05 0.11 0.01 0.13 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.07 -0.11 -0.19 -0.02 -0.01 0.18 -0.26 -0.22 -0.02 -0.09 0.31 0.08 -0.05 -0.04 0.00 0.04 0.01 0.02 -0.08 -0.31 -0.08 0.23 0.36 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.02 -0.12 -0.03 -0.02 -0.26 0.01 0.02 -0.01 -0.00 -0.07 -0.04 0.04 0.08 -0.00 -0.03 0.26 0.08 0.06 -0.07 0.03 0.29 -0.05 -0.01 -0.00 -0.01 -0.01 -0.04 0.00 -0.00 0.14 0.23 0.12 -0.13 0.03 -0.22 -0.39 -0.36 0.01 -0.12 0.41 0.18 0.03 0.04 0.03 0.05 0.02 0.01 0.14 0.20 0.08 0.03 0.02 0.03 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.49 0.14 0.08 0.02 -0.01 -0.00 0.08 -0.24 0.13 0.14 0.12 0.52 0.33 -0.03 -0.07 -0.09 0.20 0.04 0.07 -0.01 0.01 0.01 -0.03 -0.01 -0.08 0.02 -0.01 0.06 -0.02 -0.10 0.04 -0.01 -0.02 0.03 -0.02 0.06 0.03 0.04 -0.13 0.20 0.16 -0.01 -0.13 0.00 -0.03 -0.05 0.10 0.00 0.01 -0.04 0.14 0.02 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.03 -0.06 0.07 -0.03 -0.02 -0.07 -0.01 0.04 0.00 -0.01 0.00 -0.15 0.07 -0.02 -0.02 0.07 0.03 -0.02 -0.00 0.06 0.03 0.01 0.01 0.05 0.06 -0.03 -0.02 -0.04 -0.03 -0.08 0.71 -0.13 0.01 0.04 -0.06 -0.03 0.23 0.03 -0.05 -0.02 0.03 0.03 -0.04 0.01 0.05 0.12 -0.01 0.22 0.06 -0.26 -0.01 -0.05 -0.08 -0.09 -0.04 0.08 0.00 -0.23 -0.23 -0.10 -0.14 -0.19 -0.05 0.07 0.02 0.02 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.04 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.02 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.14 0.10 -0.03 0.02 -0.02 -0.03 0.01 -0.06 0.15 -0.17 0.22 0.30 0.55 -0.29 0.02 0.07 -0.03 0.02 -0.02 -0.25 0.05 0.00 -0.02 0.07 0.03 0.35 -0.05 0.00 -0.05 0.04 0.10 0.01 0.00 -0.06 -0.06 -0.00 -0.11 -0.05 -0.02 0.19 -0.19 -0.16 -0.06 0.15 0.05 0.05 -0.09 -0.00 -0.02 -0.01 -0.05 0.09 0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.03 0.00 0.03 0.01 -0.00 0.00 -0.03 -0.10 0.04 0.11 0.01 0.02 -0.01 -0.00 -0.01 -0.07 0.00 0.01 -0.06 -0.25 0.03 0.06 0.09 0.03 0.14 0.21 -0.04 0.00 0.01 -0.01 -0.01 0.11 0.01 -0.01 -0.16 -0.21 -0.03 0.17 -0.03 0.01 0.14 0.09 0.07 0.04 -0.17 -0.06 -0.02 -0.03 -0.04 0.01 0.05 0.02 0.39 0.47 0.18 0.28 0.35 0.15 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.03 -0.03 -0.00 0.01 0.01 -0.01 -0.02 0.03 -0.02 -0.03 -0.06 -0.01 0.04 0.01 0.02 -0.03 0.16 0.03 -0.03 -0.13 -0.02 -0.06 0.02 0.03 0.09 0.25 -0.04 -0.04 -0.17 0.39 -0.01 -0.08 0.05 -0.06 0.02 -0.32 0.08 0.02 0.03 0.04 0.02 0.51 -0.04 -0.02 0.13 0.01 -0.13 -0.04 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.29 -0.27 -0.05 -0.07 -0.14 -0.20 -0.06 -0.05 0.10 0.07 0.04 0.05 0.08 -0.02 0.05 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 0.03 -0.05 0.03 0.03 0.06 0.03 -0.07 -0.01 -0.11 0.02 -0.05 0.40 -0.13 -0.13 0.03 0.01 -0.01 -0.03 0.34 0.22 0.15 0.24 0.26 0.22 -0.09 -0.07 0.04 -0.08 -0.01 0.34 -0.06 0.01 0.01 -0.03 -0.01 0.10 0.02 -0.02 0.04 -0.05 -0.10 0.04 -0.01 -0.00 0.08 -0.01 0.14 0.07 0.04 -0.26 -0.20 -0.19 -0.09 -0.16 -0.06 -0.04 0.08 0.11 0.04 0.04 0.05 0.04 -0.09 0.02 0.00 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.02 0.03 -0.03 0.01 0.01 0.02 0.03 -0.08 -0.01 -0.20 -0.03 0.09 -0.37 0.11 0.07 0.03 -0.07 0.02 0.03 -0.18 -0.10 -0.11 -0.18 -0.19 -0.06 0.09 0.04 -0.04 0.08 0.01 0.08 0.02 0.03 0.06 0.03 0.02 0.65 -0.03 -0.05 -0.04 0.02 0.06 -0.02 0.00 0.01 -0.03 -0.11 0.12 -0.02 -0.11 0.14 0.03 -0.04 -0.23 0.01 0.23 0.05 -0.04 -0.06 -0.02 -0.05 -0.06 -0.04 -0.07 0.03 -0.00 0.02 -0.01 -0.00 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.03 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.11 0.04 0.02 0.01 -0.03 -0.13 0.00 -0.01 0.00 -0.03 0.06 0.01 -0.00 0.01 -0.04 0.57 -0.06 -0.12 0.02 -0.03 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.10 -0.13 -0.06 0.09 -0.02 0.09 -0.11 -0.10 -0.02 -0.10 -0.31 0.59 -0.09 -0.06 -0.02 0.19 0.13 0.03 0.07 0.08 0.03 0.04 0.05 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.02 -0.02 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.07 0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.02 0.04 0.00 0.23 0.07 0.04 0.29 -0.06 0.01 0.07 -0.13 0.03 0.05 -0.24 -0.02 0.02 0.05 0.03 -0.14 -0.06 0.00 0.01 -0.04 -0.01 -0.17 0.10 0.06 0.06 -0.07 -0.03 -0.07 0.06 -0.04 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.31 0.49 0.04 -0.07 -0.10 0.24 0.06 -0.29 -0.17 0.37 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.19 -0.06 0.01 0.45 -0.11 -0.05 -0.03 0.03 -0.00 0.05 -0.40 -0.09 0.05 0.10 0.07 0.06 -0.14 -0.06 0.03 -0.07 -0.01 0.06 -0.03 -0.02 -0.04 0.09 0.04 0.26 -0.06 -0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.02 0.12 -0.18 -0.02 -0.02 0.09 0.43 0.39 0.18 0.05 -0.05 0.01 0.03 0.02 0.01 0.03 0.04 0.00 0.00 0.02 0.00 -0.03 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.12 0.19 -0.12 -0.04 -0.05 0.06 -0.02 -0.01 0.00 0.01 -0.07 0.00 -0.60 -0.22 -0.07 0.06 -0.02 -0.02 0.01 -0.11 0.03 -0.01 0.08 0.06 0.04 0.04 0.05 0.07 -0.01 -0.02 0.00 -0.01 0.01 -0.34 0.10 0.03 0.04 -0.14 -0.07 -0.28 0.06 -0.00 -0.03 -0.04 -0.02 -0.04 -0.00 0.08 -0.04 -0.18 0.24 -0.01 -0.07 0.08 -0.02 -0.09 -0.16 -0.04 0.27 0.05 0.05 0.07 0.02 0.04 0.03 0.04 0.02 0.03 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.03 0.27 0.01 0.02 -0.04 -0.02 -0.03 -0.08 0.01 -0.03 -0.02 -0.32 -0.13 0.00 -0.01 0.01 0.05 0.04 -0.10 0.02 0.03 0.23 0.40 0.00 0.02 0.01 -0.17 0.03 0.03 0.03 -0.02 0.01 -0.11 0.05 0.02 -0.06 0.03 0.01 -0.11 -0.02 0.02 -0.05 -0.02 0.03 0.04 -0.00 -0.02 -0.07 -0.25 0.31 -0.01 -0.22 0.21 0.05 0.13 0.28 -0.19 -0.28 -0.15 0.02 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.04 -0.03 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.18 0.01 0.01 -0.03 -0.02 -0.02 -0.05 0.01 -0.01 -0.01 -0.20 -0.08 -0.04 0.02 -0.02 -0.10 -0.01 0.02 -0.00 -0.06 -0.13 -0.43 0.00 0.02 0.00 0.21 -0.03 -0.04 0.02 -0.03 -0.00 0.07 -0.03 -0.02 0.03 -0.09 -0.04 -0.27 0.06 -0.01 0.04 0.01 -0.03 0.11 -0.01 -0.15 0.08 0.17 -0.17 0.02 0.17 -0.21 -0.11 -0.18 -0.28 0.24 0.40 0.16 0.00 -0.05 -0.01 0.02 0.04 -0.03 0.03 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.04 0.02 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 0.08 0.01 -0.01 0.00 -0.01 -0.03 -0.14 0.01 0.01 0.02 0.04 -0.01 -0.01 0.01 0.00 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.58 0.02 0.67 -0.03 -0.03 0.01 0.01 0.05 -0.09 -0.02 -0.00 0.05 0.09 0.02 0.02 0.08 0.29 0.06 -0.11 -0.22 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 0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 0.72 -0.06 0.17 -0.05 -0.01 0.01 -0.07 -0.03 -0.09 -0.07 0.08 -0.00 0.24 0.22 0.07 -0.06 0.01 0.00 0.04 -0.02 0.01 -0.00 -0.07 -0.08 0.04 0.03 0.09 -0.04 -0.02 0.00 -0.09 0.10 -0.02 0.19 -0.01 -0.01 -0.01 0.04 0.01 0.17 0.01 0.02 0.04 0.06 0.02 0.02 -0.01 -0.05 0.01 -0.01 0.06 0.03 -0.01 -0.13 -0.03 0.04 0.11 -0.00 -0.18 -0.04 0.00 -0.13 -0.03 -0.08 -0.12 -0.03 -0.29 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.06 0.00 -0.05 0.04 -0.07 0.01 -0.07 0.02 -0.42 -0.00 -0.01 -0.01 0.17 -0.01 -0.03 -0.00 -0.00 -0.00 -0.09 0.05 0.03 -0.06 0.08 0.03 0.11 -0.06 0.03 0.01 -0.01 -0.02 0.08 0.00 -0.10 0.04 -0.20 0.45 0.07 -0.02 -0.28 -0.14 0.06 0.50 0.32 -0.13 0.02 -0.01 -0.03 -0.01 0.02 0.04 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.03 0.02 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.04 0.30 0.07 0.00 -0.02 0.00 -0.00 -0.03 -0.02 0.01 -0.07 -0.01 0.87 0.30 0.08 0.04 -0.02 -0.02 0.01 0.01 -0.01 -0.02 0.07 0.02 0.02 0.02 0.04 0.04 0.00 -0.01 0.03 -0.03 0.01 0.01 -0.00 0.00 0.00 0.03 0.02 0.00 -0.00 -0.01 -0.02 -0.03 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.03 -0.01 -0.01 0.02 0.04 0.03 0.04 0.05 0.11 0.03 0.03 0.02 0.01 0.03 0.03 0.01 -0.05 -0.09 -0.02 -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 -0.01 -0.01 -0.00 -0.00 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.01 -0.00 -0.08 0.02 0.03 0.00 0.02 -0.00 -0.08 0.46 0.28 0.00 0.00 -0.01 -0.04 0.05 0.02 -0.02 0.02 -0.00 0.03 -0.00 0.00 -0.01 0.07 0.03 0.07 0.01 -0.03 0.02 0.02 0.01 -0.01 -0.00 0.00 0.06 0.08 -0.05 -0.00 0.11 -0.08 0.25 0.25 0.28 0.22 0.59 0.20 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -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 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.06 -0.04 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 -0.02 -0.03 -0.01 -0.07 -0.04 -0.23 0.08 -0.03 0.05 -0.04 0.26 0.38 -0.35 -0.02 -0.07 -0.01 -0.33 0.35 -0.07 -0.01 -0.17 -0.24 0.01 0.15 0.08 -0.02 0.16 -0.16 -0.08 -0.16 -0.07 -0.16 0.08 -0.15 -0.12 -0.05 -0.07 0.06 -0.11 -0.07 0.05 0.00 -0.06 -0.00 -0.05 0.04 -0.09 0.06 -0.00 -0.00 0.04 -0.10 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.03 0.00 0.02 0.01 0.00 -0.02 0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 -0.01 -0.05 0.05 0.34 -0.12 0.04 -0.07 0.04 0.19 0.29 -0.26 -0.03 -0.06 -0.01 -0.24 0.26 -0.05 0.02 0.25 0.37 -0.02 -0.26 -0.14 0.03 -0.26 0.27 0.01 0.02 0.01 0.01 -0.01 0.03 0.15 0.06 0.09 -0.07 0.14 0.11 -0.06 -0.00 0.07 -0.01 0.06 -0.06 -0.04 0.04 0.00 0.00 0.02 -0.05 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.00 -0.04 -0.02 -0.00 0.03 -0.01 -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 0.01 -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 0.05 -0.01 0.08 -0.01 -0.12 0.04 0.00 -0.02 -0.02 0.09 0.14 -0.13 0.03 0.07 0.01 -0.11 0.12 -0.02 -0.01 -0.08 -0.12 0.00 0.13 0.07 -0.02 0.13 -0.13 0.23 0.43 0.18 0.49 -0.23 0.44 0.13 0.06 0.09 -0.06 0.10 0.07 -0.02 -0.02 0.00 -0.02 -0.02 -0.04 0.09 -0.03 0.01 0.02 -0.00 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.04 -0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.00 0.04 -0.05 -0.34 0.12 0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 0.01 0.00 -0.02 -0.27 -0.38 -0.02 -0.41 -0.22 0.04 -0.43 0.44 0.03 0.05 0.02 0.07 -0.03 0.05 -0.09 -0.02 -0.07 0.04 -0.08 -0.08 0.01 0.04 0.02 0.04 0.04 0.02 0.02 -0.02 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 0.04 0.02 -0.00 0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 -0.15 -0.01 -0.22 0.08 0.10 -0.17 0.10 -0.02 -0.04 0.04 -0.07 -0.15 -0.02 0.03 -0.03 0.00 -0.00 -0.15 -0.22 -0.01 0.05 0.02 0.00 0.03 -0.03 -0.05 -0.11 -0.05 -0.16 0.06 -0.09 0.45 0.21 0.26 -0.20 0.40 0.31 -0.18 -0.07 0.16 -0.04 0.11 -0.13 -0.05 0.05 -0.00 -0.01 0.01 -0.06 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 -0.04 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 -0.08 0.00 -0.24 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 0.04 -0.09 -0.09 -0.23 -0.04 -0.03 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.02 -0.07 0.03 -0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.03 0.02 -0.01 0.50 -0.43 0.01 -0.02 -0.26 0.58 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -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 0.22 -0.00 0.57 0.00 -0.02 0.01 0.00 -0.06 0.03 0.04 0.07 -0.06 0.23 0.57 0.09 -0.05 0.06 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.06 -0.11 -0.04 -0.13 0.07 -0.19 0.11 0.05 0.08 -0.05 0.10 0.07 -0.02 -0.02 -0.03 0.08 -0.04 -0.02 0.15 -0.18 -0.01 -0.01 -0.09 0.19 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.06 0.01 -0.02 0.01 -0.22 0.41 -0.24 -0.01 -0.02 0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.08 -0.04 -0.00 -0.04 0.05 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 0.20 0.07 0.20 -0.08 0.18 0.14 0.43 0.16 -0.40 0.10 -0.39 0.11 -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 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.05 0.01 0.01 -0.00 0.10 -0.22 0.49 0.00 0.00 0.00 -0.10 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 0.01 -0.02 0.03 -0.02 0.01 0.01 0.01 0.02 -0.00 0.02 0.01 -0.02 0.11 0.03 0.00 -0.12 -0.05 -0.06 -0.23 0.72 -0.21 0.14 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 -0.01 0.00 0.00 -0.03 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 -0.01 0.01 0.00 0.00 0.00 -0.11 -0.13 0.05 0.00 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.05 0.06 0.02 0.04 0.10 -0.07 -0.09 0.12 -0.28 -0.15 0.90 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -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 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.05 0.00 0.00 -0.00 -0.00 0.91 0.23 -0.19 -0.01 0.01 -0.00 0.03 -0.01 0.05 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.03 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.11 -0.13 0.03 -0.02 -0.05 0.17 -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 -0.07 -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 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.18 0.04 -0.04 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.10 0.07 -0.00 0.00 -0.00 -0.01 -0.05 -0.01 0.02 -0.03 -0.02 -0.02 -0.00 0.00 -0.55 0.74 -0.26 -0.02 -0.03 0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.03 -0.05 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 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.08 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.05 0.03 0.23 0.94 0.17 0.03 -0.03 -0.02 0.08 0.02 0.03 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.02 0.02 -0.07 -0.04 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.02 0.04 0.01 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.00 0.03 0.19 -0.13 0.00 -0.00 0.02 -0.02 -0.15 -0.15 0.00 -0.00 0.00 0.01 0.04 0.01 -0.57 0.63 0.38 0.08 0.00 0.01 -0.05 0.06 -0.02 0.00 0.01 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.04 -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 0.02 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.03 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.11 0.08 -0.01 0.03 -0.10 0.08 0.65 0.67 0.00 -0.00 0.00 0.00 0.01 0.00 -0.16 0.18 0.11 0.04 0.01 0.01 0.06 -0.09 0.03 0.00 0.00 -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 0.00 0.01 -0.00 -0.01 -0.04 -0.04 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.05 0.04 0.01 -0.00 -0.14 0.09 0.01 -0.09 0.11 -0.40 0.02 0.01 -0.01 -0.05 -0.26 0.20 0.00 -0.00 0.01 -0.01 -0.06 -0.06 0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.03 0.01 0.01 0.76 0.16 0.24 -0.00 0.01 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.07 -0.26 0.04 0.00 0.01 0.08 0.05 0.01 -0.00 0.50 -0.33 -0.02 -0.06 0.08 -0.27 -0.07 -0.04 0.06 0.09 0.47 -0.36 -0.00 0.00 -0.01 0.01 0.06 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 0.09 -0.11 -0.07 0.22 0.05 0.07 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.08 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.02 -0.00 -0.01 -0.03 0.02 -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 0.00 -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 -0.03 -0.00 -0.06 -0.23 0.03 -0.00 -0.02 -0.09 0.01 0.00 -0.00 0.55 -0.36 -0.03 0.01 -0.00 0.03 -0.08 -0.05 0.06 -0.10 -0.51 0.39 0.00 -0.01 0.02 -0.01 -0.10 -0.11 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.07 0.08 0.05 -0.12 -0.03 -0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.08 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 0.03 -0.00 0.01 0.03 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -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 0.07 0.30 -0.05 0.00 -0.00 0.01 -0.04 -0.01 0.00 0.19 -0.12 -0.01 0.16 -0.20 0.73 -0.02 -0.01 0.02 0.01 0.05 -0.04 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.09 -0.01 0.03 -0.04 -0.03 0.44 0.09 0.13 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -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 0.21 0.79 -0.09 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.19 -0.12 -0.01 -0.07 0.06 -0.31 -0.02 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.09 0.01 -0.01 0.02 0.01 -0.11 -0.02 -0.03 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.09 -0.07 0.36 0.05 -0.03 -0.03 -0.00 0.00 -0.00 -0.01 -0.05 0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 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 -0.08 -0.29 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.18 0.11 0.01 0.03 -0.02 0.11 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 0.01 0.05 0.01 0.00 -0.01 -0.00 0.04 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 -0.16 0.79 0.31 -0.21 -0.12 -0.00 0.00 0.00 0.00 0.02 -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 -0.00 -0.01 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.07 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.08 -0.05 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 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 0.06 0.09 -0.35 0.73 -0.51 -0.22 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 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 -0.39 0.90 0.10 0.00 0.00 -0.00 -0.00 -0.03 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 0.03 -0.00 -0.01 0.01 0.00 -0.03 0.07 -0.00 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.59 -0.58 0.55 -0.03 -0.04 -0.03 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -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 -0.01 0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 0.10 -0.09 0.01 0.00 0.00 0.00 0.66 0.46 -0.57 0.00 0.00 -0.00 0.00 -0.02 0.04 -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 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 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 -0.03 0.07 0.01 -0.00 -0.00 0.00 0.03 0.29 0.90 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.03 0.02 -0.02 -0.02 -0.11 0.05 0.01 -0.13 0.25 0.00 0.02 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 -0.01 -0.06 -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 0.04 -0.09 -0.01 -0.00 0.00 0.00 -0.01 -0.08 -0.26 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.03 0.01 0.04 -0.02 0.03 -0.42 0.85 0.01 0.08 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 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3588.91684 3765.96148 4506.86479 0.99856 -0.05367 -0.00264 0.05354 0.99794 -0.03546 0.00454 0.03526 0.99937 asymmetric 1 0.02413 0.02300 0.01922 0.50287 0.47922 0.40044 637251.7 36.28 68.84 74.96 106.16 111.54 120.95 133.46 140.21 160.23 173.47 191.29 214.55 221.72 236.79 259.79 271.56 281.84 309.77 315.62 320.33 350.04 358.41 417.18 429.79 455.16 472.83 483.22 517.07 535.76 568.47 595.57 603.06 645.93 674.04 687.08 709.12 733.68 741.77 775.89 795.86 868.23 921.64 964.95 1018.19 1043.10 1064.50 1071.14 1099.64 1129.08 1233.64 1268.93 1313.58 1388.79 1445.07 1463.09 1514.23 1529.36 1546.40 1682.91 1993.10 2356.87 2358.61 2383.88 2405.26 2434.87 2449.27 2495.34 2552.58 2703.90 3004.38 3950.04 4450.12 4608.66 4922.80 4983.65 5103.01 5133.49 5147.49 5174.21 5223.84 5293.53 5387.63 5566.63 5573.58 5582.27 5589.35 5593.40 0.242716 0.267046 0.267990 0.190366 -1012.752535 -1012.728205 -1012.727261 -1012.804886 167.574 85.048 163.375 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.477 165.797 79.086 88.696 1 0.593 1.985 6.174 2 0.595 1.978 4.905 3 0.596 1.977 4.736 4 0.599 1.966 4.050 5 0.599 1.964 3.953 6 0.601 1.960 3.794 7 0.602 1.954 3.601 8 0.603 1.951 3.505 9 0.607 1.940 3.245 10 0.609 1.932 3.091 11 0.613 1.920 2.903 12 0.618 1.904 2.683 13 0.620 1.898 2.621 14 0.623 1.886 2.497 15 0.630 1.866 2.323 16 0.633 1.855 2.240 17 0.636 1.846 2.171 18 0.645 1.818 1.998 19 0.647 1.812 1.964 20 0.648 1.807 1.937 21 0.659 1.774 1.779 22 0.662 1.764 1.737 23 0.686 1.692 1.474 24 0.692 1.676 1.424 25 0.703 1.642 1.329 26 0.712 1.618 1.267 27 0.717 1.604 1.232 28 0.734 1.556 1.125 29 0.744 1.529 1.070 30 0.762 1.481 0.981 31 0.778 1.440 0.913 32 0.782 1.429 0.895 33 0.808 1.363 0.799 34 0.826 1.320 0.742 35 0.834 1.300 0.717 36 0.849 1.266 0.676 37 0.865 1.228 0.634 38 0.871 1.216 0.620 39 0.894 1.163 0.567 40 0.909 1.133 0.538 41 0.962 1.024 0.444 0.274142e-87 -87.562025 -201.619012 0.120128e+25 24.079644 55.445429 0.313411e+10 9.496114 21.865610 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.279385e+07 6.446202 14.842930 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6745 -1.9979 1.0059 2.3363 -76.3289 -85.6027 -70.2111 -9.6734 -1.9626 -10.0601 1.0520 -8.2217 7.1698 -9.6734 -1.9626 -10.0601 -31.8010 -23.3667 2.6201 -11.9474 -33.8508 16.8162 17.8485 -11.7075 -6.9840 30.2815 -1571.3125 -1392.5667 -770.4415 -59.1332 -61.4107 -91.3679 -40.6461 -12.8748 -73.0797 -400.5623 -340.5605 -395.1480 -88.5519 25.5873 -17.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9952513 1.042E-9 5.127E-5 0.2427163 0.2670463 -1012.728205 -1012.7272608 -1012.8048857 6.7421931,-2.4045718,-4.3376213,4.270857,-0.4350383,9.4622328 C01 [X(B1F3H18O9)] 0.4657874 0.0343721 0.79166 1.7631071 0.0417378 -0.1441337 0.0304499 1.697155 -0.0365502 -0.1722629 -0.029926 1.9418227 -0.6513271 0.0006947 -0.024375 0.0062204 -0.5725045 -0.2714356 -0.0176413 -0.2462219 -1.0242218 -0.6465655 -0.1401252 0.1165747 -0.1382952 -0.9741871 0.1553189 0.1120644 0.1394963 -0.5413461 -0.8683815 0.210658 -0.1053898 0.2191558 -0.5827191 0.1049258 -0.0921406 0.0924674 -0.5821352 0.2825172 0.0135394 -0.0188182 0.033701 0.2711417 0.0294779 -0.0567892 0.0423222 0.2647681 0.3652425 -0.1026606 0.1581802 -0.0832895 0.3216577 -0.0704244 0.1225252 -0.085488 0.5466188 0.2859267 0.0311636 -0.0342425 0.0110263 0.198356 0.0324491 -0.0408694 0.0825662 0.3333259 0.5725654 0.0235841 -0.4842626 0.020949 0.3297903 -0.0805923 -0.5006095 -0.0800431 0.9905229 0.5217444 -0.1246208 -0.2312187 -0.1185699 0.3467385 0.0881621 -0.1958814 0.0784323 0.3954022 0.3908216 0.124004 0.0418622 0.1051129 0.5362213 0.112137 0.0497346 0.1513715 0.2998736 0.2643125 -0.0162541 -0.0826708 0.0013912 0.3161595 -0.0141286 -0.0299472 -0.0202957 0.248252 0.3753292 0.0966509 0.18563 0.0954889 0.2699087 0.1658548 0.1391697 0.1615782 0.6133366 0.2579606 0.0042699 -0.0710761 0.0412337 0.3111404 -0.0121422 -0.0882108 -0.0510289 0.2711679 0.2419839 -0.039188 -0.0318642 -0.0077746 0.8169281 -0.1774721 -0.054274 -0.1508716 0.2990425 0.256933 -0.0276084 0.0030435 -0.0695137 0.2599792 0.02566 0.0418192 0.0380354 0.2859186 0.4609395 -0.1873033 0.3193095 -0.1731316 0.3999256 -0.2332587 0.3016425 -0.2242343 0.690697 0.6685567 -0.3079368 -0.068961 -0.2828985 0.451119 0.0881201 -0.0456387 0.0854791 0.3265024 0.4844671 0.089977 -0.2127537 0.0779689 0.2458468 -0.0510776 -0.1971348 -0.0669641 0.5678035 1.1595008 0.0083062 0.0482866 -0.0370399 0.3083147 -0.0399579 0.0808982 -0.0400682 0.2558509 0.3830588 0.3404355 0.1972482 0.3378588 1.1636067 0.4308572 0.1938477 0.4209361 0.5272564 0.2787726 0.0677634 -0.0020033 0.1058853 0.4749913 0.0789317 0.0149328 0.0804745 0.3638063 0.4414376 0.0172438 -0.0913091 -0.0320825 0.3333035 -0.0200178 -0.1092223 -0.0260221 0.3152146 -0.8704552 -0.0849804 0.2262853 -0.1020389 -0.8207109 0.0036715 0.2675721 -0.0169023 -1.0304806 -0.8016555 -0.0357709 0.1181965 -0.0420048 -0.6568133 0.0048395 0.1280596 -0.0361649 -0.9672283 -0.6697484 0.0526211 0.1130328 0.034111 -0.7511316 0.0034162 0.0568823 0.006131 -0.6661427 -0.7979133 0.0572142 -0.0114336 0.0593986 -0.5203327 -0.1602171 0.0014508 -0.1854135 -0.7689605 -0.8599174 0.031746 0.0873274 0.0111745 -0.8328242 0.1167704 0.1098444 0.1298569 -0.512833 -0.6952799 0.0675488 -0.0991608 0.0925951 -0.7425134 0.0683861 -0.1243487 0.0454575 -0.926953 -0.8847814 -0.0523472 0.0527637 -0.0613419 -0.9698254 -0.2361528 0.0489206 -0.1981967 -0.7701569 -1.0680027 -0.2055891 0.1224015 -0.1780787 -0.903846 -0.2019835 0.1263195 -0.2008409 -0.9263818 -0.641149 0.0452268 -0.0764691 0.0423383 -0.7248757 0.0964324 -0.0707126 0.1040777 -0.8203429 95.2939608|0.5173447|90.7408175|-0.9021832|1.7697699|92.9847478 0.000245301 -0.000160362 -0.000144901 0.000012290 0.000059423 0.000081263 -0.000028998 0.000024421 0.000012412 -0.000122756 0.000083092 -0.000038037 0.000008052 -0.000014424 -0.000000341 0.000024178 -0.000026646 0.000047769 -0.000028028 -0.000007329 0.000000128 -0.000003223 -0.000006758 -0.000012603 0.000011137 0.000013781 0.000010292 -0.000021880 0.000006659 0.000002551 -0.000003362 0.000020956 0.000002325 0.000021256 -0.000005188 0.000017443 0.000004339 0.000004443 -0.000001404 -0.000063293 0.000040149 0.000010953 -0.000007635 0.000001180 -0.000005116 0.000010006 -0.000025815 0.000037935 0.000023495 -0.000061433 -0.000002244 0.000099066 -0.000042220 0.000058496 0.000097988 -0.000049252 0.000009530 -0.000024447 -0.000031755 -0.000011268 0.000024200 -0.000015902 0.000038208 0.000033309 -0.000014449 0.000026161 -0.000116856 -0.000023514 0.000064596 0.000005852 0.000017574 -0.000012308 -0.000027821 -0.000023309 -0.000041434 0.000010205 0.000023592 -0.000017000 -0.000002029 0.000028517 -0.000010228 -0.000029375 0.000023986 -0.000026510 -0.000055387 0.000076788 -0.000026071 -0.000047700 0.000050596 0.000005578 -0.000047885 0.000033197 -0.000076176 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; Gaussian 16 13-Mar-2024 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 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.8605894052 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) -0.0357754610 0.000000 1.432948 0.000000 1.413515 2.306229 0.000000 1.402101 2.298221 2.302620 0.000000 2.027757 2.625546 2.629068 3.156640 0.000000 3.777375 3.680407 4.530911 2.734445 5.605930 0.000000 3.780493 5.196462 3.679270 3.773539 3.713875 6.301728 0.000000 3.953621 4.331293 4.979027 2.684630 5.327297 2.131837 5.443016 0.000000 2.585050 1.774259 3.204617 2.545082 4.304138 2.384150 6.140230 3.826455 0.000000 4.263761 4.634802 4.810914 2.951002 6.093200 1.539332 5.831323 2.004016 3.596174 0.000000 4.115266 3.262515 4.543184 3.892007 5.847294 2.567696 7.534653 4.529382 1.557038 3.876717 0.000000 2.613585 3.946264 3.021200 2.725159 2.449548 5.360333 1.548509 4.486641 5.035025 5.206415 6.514449 0.000000 3.805669 3.799703 5.199603 3.700277 3.723342 4.682749 5.656691 3.643674 4.543326 5.363789 5.733964 4.163746 0.000000 2.573412 3.049914 3.876843 2.631505 2.423154 4.477999 4.166902 3.521120 4.107394 4.935882 5.533602 2.640286 1.562272 0.000000 5.224291 6.003703 5.137620 4.090511 6.990678 3.866584 5.512551 4.125067 5.219079 2.532071 5.539928 5.570935 7.270738 6.417865 0.000000 3.815919 4.534846 3.663794 2.847372 5.682294 3.072845 4.839343 3.713962 3.836464 2.249881 4.348856 4.653560 6.352785 5.399871 1.570605 0.000000 3.735084 5.008703 4.157635 2.873720 4.489641 4.688513 2.379757 3.425451 5.380693 3.936317 6.572077 2.281245 4.809015 3.660981 3.981497 3.654518 0.000000 4.023162 5.110620 4.339973 2.819808 5.357333 3.789135 3.617529 2.887728 4.952968 2.680674 5.852155 3.518817 5.417185 4.459739 2.475730 2.441119 1.575822 0.000000 3.615683 4.104427 4.850563 2.709130 4.378709 3.405966 4.812858 1.658911 4.273657 3.522934 5.344677 3.623458 2.270509 2.181271 5.307724 4.710923 3.140068 3.410212 0.000000 3.966797 4.818617 4.846817 2.745188 5.012760 3.486939 4.193112 1.656177 4.785769 2.861987 5.767179 3.486089 3.874170 3.315221 4.018093 3.777398 1.975830 1.923558 1.673191 0.000000 3.283398 3.360358 3.061776 2.885282 5.265172 2.797073 5.781072 4.334916 2.320187 3.088167 2.625399 5.214518 6.203852 5.381273 3.559094 2.133552 5.042741 4.191652 5.200949 4.927962 0.000000 2.725855 3.302999 1.962878 2.653966 4.490929 3.828696 4.607146 4.789723 3.080569 3.838106 3.895479 4.270229 6.238901 5.096042 3.702692 2.190769 4.413745 3.888463 5.300506 4.890956 1.527825 0.000000 1.459578 2.387170 2.385048 2.301337 0.961999 4.822527 3.273853 4.408136 3.845815 5.209497 5.401276 1.843450 3.241637 1.778595 6.162118 4.919625 3.633323 4.449134 3.506457 4.058651 4.714176 4.021496 0.000000 4.252296 4.392384 5.031700 3.004832 5.999771 0.975692 6.227484 1.551717 3.295223 0.977401 3.528430 5.383076 4.781419 4.610962 3.509454 3.081998 4.329288 3.316037 3.117864 2.917727 3.432675 4.309131 5.134161 0.000000 3.335225 2.731447 3.811532 2.965961 5.186260 1.893489 6.616305 3.765346 0.977739 3.119321 0.962195 5.627334 5.172384 4.811835 4.771162 3.518512 5.614811 4.914065 4.574149 4.884050 1.973447 3.162951 4.648320 2.855581 0.000000 3.418094 4.797824 3.675783 3.241644 3.417443 5.712523 0.961595 4.655546 5.706101 5.294260 7.114804 0.977946 4.796591 3.365834 5.336225 4.664020 1.753623 3.175725 3.900049 3.378256 5.598954 4.620247 2.810461 5.589020 6.188405 0.000000 3.367249 3.709700 4.713396 3.102418 3.399896 4.421509 4.787181 3.154660 4.466230 4.861459 5.748049 3.342423 0.961384 0.983197 6.563380 5.705709 3.864238 4.566291 1.618463 3.064519 5.813121 5.714261 2.747712 4.417792 5.057461 3.897027 0.000000 4.324940 5.111310 4.378714 3.142591 6.101431 3.129091 4.911064 3.321326 4.412259 1.879646 4.903519 4.774527 6.331446 5.472069 0.962252 0.996645 3.316612 1.846165 4.431326 3.252822 3.006153 3.132693 5.254325 2.822413 4.061726 4.639260 5.633614 0.000000 4.163798 5.296308 4.665858 3.033342 5.188302 4.239126 3.343588 2.862681 5.359838 3.281868 6.381244 3.171362 4.968281 4.049343 3.421913 3.369192 0.985432 0.978891 2.964230 1.421807 4.944692 4.581843 4.271779 3.714592 5.439364 2.733823 4.064704 2.801238 0.000000 4.087743 4.647090 5.174432 2.914943 5.126907 3.112763 5.012397 1.025167 4.502127 2.870784 5.394121 4.053419 3.249297 3.107443 4.619987 4.274938 2.966076 2.856834 1.004682 1.066878 5.067831 5.272619 4.200521 2.565086 4.599621 4.143081 2.619873 3.820666 2.484706 0.000000 3.408062 3.825663 2.882814 3.013034 5.307823 3.444360 5.274872 4.654767 3.132363 3.344099 3.596317 4.957060 6.604301 5.601123 3.124027 1.682456 4.707984 3.860531 5.458482 4.939077 0.972692 0.970473 4.755620 3.896489 2.908478 5.224337 6.096050 2.672171 4.675897 5.277770 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4469,-1.5917,-.1619;-.1182,-2.3783,.8942;-.0448,-2.0845,-1.3921;.0386,-.2617,.0125;2.2646,-2.4896,-.2027;-1.954,.7327,1.5992;2.5155,.1485,-2.8047;-.167,1.8952,1.5975;-1.6593,-1.6186,1.3366;-1.8972,1.8904,.5863;-3.0973,-1.5426,1.929;2.4077,-.3211,-1.3331;2.4355,-.337,2.8305;2.3152,-.5834,1.2925;-2.3907,2.4653,-1.8298;-2.06,.9745,-1.4623;1.5054,1.7733,-1.3894;.0098,2.2532,-1.2625;1.3939,1.3471,1.7196;.9306,2.3014,.4257;-2.7245,-.8487,-.5755;-1.7579,-1.181,-1.7111;1.9054,-1.6023,-.1065;-1.7005,1.6714,1.5183;-2.4709,-1.0742,1.3686;2.5556,.4639,-1.8972;2.4071,.1123,1.9811;-1.8064,1.923,-1.2909;.9258,2.4613,-.9871;.8219,2.1356,1.474;-2.5362,-.6385,-1.5063; 0.5028651 0.4792246 0.4004427 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= 9.98D-05 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99525127927 -1012.99525128 1 1.009879250471e+03 -4.666295688866e+03 1.511596373171e+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. PT95.500S Wed Mar 13 09:01:39 2024 -24.64631 -24.64071 -24.63886 -19.17517 -19.15851 -19.14925 -19.14515 -19.13866 -19.13487 -19.13250 -19.13163 -19.12824 -6.85647 -1.19988 -1.15541 -1.15370 -1.08203 -1.04778 -1.03998 -1.03679 -1.03049 -1.02262 -1.01809 -1.01538 -1.01065 -0.58868 -0.58469 -0.57167 -0.56910 -0.56498 -0.55762 -0.55123 -0.54621 -0.54015 -0.53692 -0.52904 -0.50287 -0.49830 -0.45737 -0.44266 -0.43888 -0.43485 -0.42294 -0.41506 -0.41115 -0.40970 -0.40155 -0.39997 -0.38826 -0.38736 -0.38161 -0.36900 -0.36611 -0.35244 -0.34594 -0.34303 -0.33458 -0.33300 -0.33130 -0.32732 -0.32460 -0.02156 -0.00310 0.00692 0.01802 0.03435 0.05477 0.07243 0.07565 0.08846 0.09688 0.09764 0.10934 0.11422 0.12581 0.13521 0.13830 0.13892 0.14706 0.15154 0.15346 0.15927 0.16402 0.17046 0.17126 0.17759 0.18532 0.19060 0.19876 0.20368 0.21200 0.21358 0.22044 0.22284 0.22868 0.23074 0.23434 0.23730 0.24531 0.24739 0.25195 0.26300 0.26590 0.27036 0.27561 0.27753 0.28269 0.28738 0.29070 0.29823 0.29904 0.30782 0.31719 0.32821 0.33416 0.33713 0.34402 0.34887 0.36138 0.37298 0.38257 0.39824 0.40247 0.40941 0.42832 0.43354 0.44852 0.45515 0.45754 0.48056 0.48857 0.49671 0.50814 0.51274 0.52121 0.52230 0.53091 0.53655 0.53929 0.54699 0.55968 0.56397 0.57588 0.58698 0.59479 0.59814 0.60385 0.62599 0.62857 0.63666 0.64124 0.64798 0.65742 0.66561 0.69164 0.69476 0.72914 0.93221 0.94787 0.94976 0.96842 0.97755 0.98463 0.99366 1.00151 1.00490 1.01032 1.02058 1.02531 1.02837 1.04178 1.04863 1.05563 1.05669 1.06409 1.07305 1.08462 1.09252 1.10065 1.10455 1.10651 1.12156 1.13689 1.14180 1.14835 1.17434 1.19326 1.24094 1.24825 1.25962 1.26905 1.27866 1.29062 1.29655 1.30082 1.32205 1.32644 1.34271 1.35102 1.36074 1.36957 1.37350 1.38929 1.39438 1.40422 1.41474 1.41690 1.42461 1.43568 1.46592 1.47345 1.48132 1.49059 1.51256 1.52059 1.52830 1.52936 1.54984 1.55890 1.56901 1.58083 1.59097 1.59352 1.60373 1.62082 1.64238 1.64537 1.68004 1.69117 1.69900 1.71106 1.71629 1.73697 1.74171 1.77617 1.78304 1.79352 1.79961 1.83662 1.87053 1.89443 1.91988 1.96812 2.02248 2.02537 2.03261 2.03615 2.05497 2.06892 2.15468 2.16854 2.18050 2.20055 2.20244 2.22994 2.25213 2.26543 2.27699 2.28817 2.32431 2.33174 2.33949 2.38112 2.41035 2.42813 2.44068 2.47788 2.50031 2.51083 2.53478 2.54975 2.65014 2.65029 2.66311 2.68337 2.69144 2.70326 2.72836 2.76633 2.76938 2.79721 2.82428 2.83145 2.84589 2.91655 3.05032 3.06462 3.07246 3.10160 3.10972 3.11442 3.11961 3.12709 3.13136 3.14065 3.15060 3.15904 3.17941 3.18622 3.18834 3.20868 3.21232 3.28425 3.29026 3.29547 3.29961 3.30767 3.31976 3.34995 3.35468 3.35691 3.50972 3.53448 3.66197 3.67626 3.70138 3.71323 3.72441 3.72752 3.75859 3.78236 3.80337 3.80961 3.84007 3.84751 3.86147 3.86555 3.87529 3.87871 3.89378 3.90431 3.91405 3.91718 3.92257 3.93556 3.94044 3.94993 3.96756 3.97789 4.10430 4.23280 4.25040 4.37294 4.65437 4.72760 4.98076 4.98134 4.99746 5.00664 5.01144 5.03365 5.04358 5.10462 5.17956 5.31143 5.35828 5.38531 5.40073 5.41739 5.43525 5.45771 5.47648 5.57266 5.64214 5.65131 5.65362 5.65720 5.68384 5.70730 5.72618 5.74004 5.78570 6.33820 6.38185 6.42590 6.43617 6.51678 6.55780 6.60250 6.63742 6.73316 14.57048 49.87555 49.89010 49.89345 49.90388 49.90965 49.92748 49.93562 49.95781 49.97841 66.84097 66.86006 66.87079 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.803234 -0.368296 -0.366375 -0.350095 0.313717 0.382979 0.271973 0.519869 0.294460 0.349970 0.306140 0.349636 0.283800 0.365259 0.303673 0.427822 0.443247 0.385581 0.527505 0.529726 0.334860 0.277099 -0.761727 -0.674094 -0.687851 -0.645389 -0.667958 -0.794134 -0.749152 -0.816680 -0.588798 -0.00000 -0.6745 -1.9979 1.0059 2.3363 -76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601 1.0520 -8.2217 7.1698 -9.6734 -1.9626 -10.0601 -31.8009 -23.3667 2.6201 -11.9474 -33.8508 16.8162 17.8485 -11.7075 -6.9840 30.2815 -1571.3127 -1392.5668 -770.4416 -59.1332 -61.4107 -91.3679 -40.6461 -12.8748 -73.0796 -400.5624 -340.5606 -395.1480 -88.5519 25.5873 -17.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9952513 RMSD=1.483e-09 Dipole=0.4657871,0.0343722,0.7916598 Quadrupole=6.7421905,-2.4045703,-4.3376202,4.270856,-0.4350363,9.4622311 PG=C01[X(B1F3H18O9)] 0 1.279904322 -0.7551152121 0.6011802483 0 1.719106832 -0.1310025917 1.8139972069 0 0.958458725 -2.10140026 0.887909596 0 0.1366309722 -0.0816559047 0.148117917 0 3.1149860476 -1.0666837027 -0.2033061058 0 -1.4716961368 1.6746656068 1.4919218389 0 0.7799794711 -2.3776391533 -2.7766323222 0 -1.0622600003 2.2236016231 -0.5269289201 0 0.2727978744 0.5056380765 2.6207651536 0 -2.4981061599 1.2148125039 0.4409410348 0 -0.5941386752 1.0101076954 3.8116883422 0 1.4213820821 -1.2246729899 -1.9659825591 0 2.5592197223 2.5795118047 -0.7128713143 0 2.2378034828 1.0679273333 -0.9419960813 0 -3.8697512227 -0.7884183372 -0.2781127148 0 -2.5242766535 -1.0342926219 0.4939259944 0 -0.6425017039 -0.4790374624 -2.5892728211 0 -1.9497476725 -0.2410895045 -1.742098889 0 0.4023650696 2.1891804275 -1.3051796345 0 -0.9108713319 1.3661764169 -1.9357675662 0 -1.4852016605 -0.9853289431 2.3567117363 0 -0.9055713508 -2.1119285595 1.502867031 0 2.2882394044 -0.6398849284 -0.447796077 0 -1.9665893949 1.988973213 0.712007707 0 -0.64144002 0.714814193 2.8971480931 0 0.8319726262 -1.4190197186 -2.7217630774 0 2.005264616 1.9812080505 -1.2222104352 0 -2.9586649916 -0.4852368073 -0.2154016676 0 -1.3999332199 0.1375278082 -2.4580465923 0 -0.5915247434 2.2536505862 -1.4371341216 0 -1.7499673098 -1.7438226421 1.808335 Gaussian 16 13-Mar-2024 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 geom=check guess=read pop=nbo7read 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.8605894052 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) -0.0357754610 0.000000 1.432948 0.000000 1.413515 2.306229 0.000000 1.402101 2.298221 2.302620 0.000000 2.027757 2.625546 2.629068 3.156640 0.000000 3.777375 3.680407 4.530911 2.734445 5.605930 0.000000 3.780493 5.196462 3.679270 3.773539 3.713875 6.301728 0.000000 3.953621 4.331293 4.979027 2.684630 5.327297 2.131837 5.443016 0.000000 2.585050 1.774259 3.204617 2.545082 4.304138 2.384150 6.140230 3.826455 0.000000 4.263761 4.634802 4.810914 2.951002 6.093200 1.539332 5.831323 2.004016 3.596174 0.000000 4.115266 3.262515 4.543184 3.892007 5.847294 2.567696 7.534653 4.529382 1.557038 3.876717 0.000000 2.613585 3.946264 3.021200 2.725159 2.449548 5.360333 1.548509 4.486641 5.035025 5.206415 6.514449 0.000000 3.805669 3.799703 5.199603 3.700277 3.723342 4.682749 5.656691 3.643674 4.543326 5.363789 5.733964 4.163746 0.000000 2.573412 3.049914 3.876843 2.631505 2.423154 4.477999 4.166902 3.521120 4.107394 4.935882 5.533602 2.640286 1.562272 0.000000 5.224291 6.003703 5.137620 4.090511 6.990678 3.866584 5.512551 4.125067 5.219079 2.532071 5.539928 5.570935 7.270738 6.417865 0.000000 3.815919 4.534846 3.663794 2.847372 5.682294 3.072845 4.839343 3.713962 3.836464 2.249881 4.348856 4.653560 6.352785 5.399871 1.570605 0.000000 3.735084 5.008703 4.157635 2.873720 4.489641 4.688513 2.379757 3.425451 5.380693 3.936317 6.572077 2.281245 4.809015 3.660981 3.981497 3.654518 0.000000 4.023162 5.110620 4.339973 2.819808 5.357333 3.789135 3.617529 2.887728 4.952968 2.680674 5.852155 3.518817 5.417185 4.459739 2.475730 2.441119 1.575822 0.000000 3.615683 4.104427 4.850563 2.709130 4.378709 3.405966 4.812858 1.658911 4.273657 3.522934 5.344677 3.623458 2.270509 2.181271 5.307724 4.710923 3.140068 3.410212 0.000000 3.966797 4.818617 4.846817 2.745188 5.012760 3.486939 4.193112 1.656177 4.785769 2.861987 5.767179 3.486089 3.874170 3.315221 4.018093 3.777398 1.975830 1.923558 1.673191 0.000000 3.283398 3.360358 3.061776 2.885282 5.265172 2.797073 5.781072 4.334916 2.320187 3.088167 2.625399 5.214518 6.203852 5.381273 3.559094 2.133552 5.042741 4.191652 5.200949 4.927962 0.000000 2.725855 3.302999 1.962878 2.653966 4.490929 3.828696 4.607146 4.789723 3.080569 3.838106 3.895479 4.270229 6.238901 5.096042 3.702692 2.190769 4.413745 3.888463 5.300506 4.890956 1.527825 0.000000 1.459578 2.387170 2.385048 2.301337 0.961999 4.822527 3.273853 4.408136 3.845815 5.209497 5.401276 1.843450 3.241637 1.778595 6.162118 4.919625 3.633323 4.449134 3.506457 4.058651 4.714176 4.021496 0.000000 4.252296 4.392384 5.031700 3.004832 5.999771 0.975692 6.227484 1.551717 3.295223 0.977401 3.528430 5.383076 4.781419 4.610962 3.509454 3.081998 4.329288 3.316037 3.117864 2.917727 3.432675 4.309131 5.134161 0.000000 3.335225 2.731447 3.811532 2.965961 5.186260 1.893489 6.616305 3.765346 0.977739 3.119321 0.962195 5.627334 5.172384 4.811835 4.771162 3.518512 5.614811 4.914065 4.574149 4.884050 1.973447 3.162951 4.648320 2.855581 0.000000 3.418094 4.797824 3.675783 3.241644 3.417443 5.712523 0.961595 4.655546 5.706101 5.294260 7.114804 0.977946 4.796591 3.365834 5.336225 4.664020 1.753623 3.175725 3.900049 3.378256 5.598954 4.620247 2.810461 5.589020 6.188405 0.000000 3.367249 3.709700 4.713396 3.102418 3.399896 4.421509 4.787181 3.154660 4.466230 4.861459 5.748049 3.342423 0.961384 0.983197 6.563380 5.705709 3.864238 4.566291 1.618463 3.064519 5.813121 5.714261 2.747712 4.417792 5.057461 3.897027 0.000000 4.324940 5.111310 4.378714 3.142591 6.101431 3.129091 4.911064 3.321326 4.412259 1.879646 4.903519 4.774527 6.331446 5.472069 0.962252 0.996645 3.316612 1.846165 4.431326 3.252822 3.006153 3.132693 5.254325 2.822413 4.061726 4.639260 5.633614 0.000000 4.163798 5.296308 4.665858 3.033342 5.188302 4.239126 3.343588 2.862681 5.359838 3.281868 6.381244 3.171362 4.968281 4.049343 3.421913 3.369192 0.985432 0.978891 2.964230 1.421807 4.944692 4.581843 4.271779 3.714592 5.439364 2.733823 4.064704 2.801238 0.000000 4.087743 4.647090 5.174432 2.914943 5.126907 3.112763 5.012397 1.025167 4.502127 2.870784 5.394121 4.053419 3.249297 3.107443 4.619987 4.274938 2.966076 2.856834 1.004682 1.066878 5.067831 5.272619 4.200521 2.565086 4.599621 4.143081 2.619873 3.820666 2.484706 0.000000 3.408062 3.825663 2.882814 3.013034 5.307823 3.444360 5.274872 4.654767 3.132363 3.344099 3.596317 4.957060 6.604301 5.601123 3.124027 1.682456 4.707984 3.860531 5.458482 4.939077 0.972692 0.970473 4.755620 3.896489 2.908478 5.224337 6.096050 2.672171 4.675897 5.277770 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4469,-1.5917,-.1619;-.1182,-2.3783,.8942;-.0448,-2.0845,-1.3921;.0386,-.2617,.0125;2.2646,-2.4896,-.2027;-1.954,.7327,1.5992;2.5155,.1485,-2.8047;-.167,1.8952,1.5975;-1.6593,-1.6186,1.3366;-1.8972,1.8904,.5863;-3.0973,-1.5426,1.929;2.4077,-.3211,-1.3331;2.4355,-.337,2.8305;2.3152,-.5834,1.2925;-2.3907,2.4653,-1.8298;-2.06,.9745,-1.4623;1.5054,1.7733,-1.3894;.0098,2.2532,-1.2625;1.3939,1.3471,1.7196;.9306,2.3014,.4257;-2.7245,-.8487,-.5755;-1.7579,-1.181,-1.7111;1.9054,-1.6023,-.1065;-1.7005,1.6714,1.5183;-2.4709,-1.0742,1.3686;2.5556,.4639,-1.8972;2.4071,.1123,1.9811;-1.8064,1.923,-1.2909;.9258,2.4613,-.9871;.8219,2.1356,1.474;-2.5362,-.6385,-1.5063; 0.5028651 0.4792246 0.4004427 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= 9.98D-05 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99525127927 -1012.99525128 1 1.009879250471e+03 -4.666295688866e+03 1.511596373171e+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. PT7096S Wed Mar 13 09:18:36 2024 -24.64631 -24.64071 -24.63886 -19.17517 -19.15851 -19.14925 -19.14515 -19.13866 -19.13487 -19.13250 -19.13163 -19.12824 -6.85647 -1.19988 -1.15541 -1.15370 -1.08203 -1.04778 -1.03998 -1.03679 -1.03049 -1.02262 -1.01809 -1.01538 -1.01065 -0.58868 -0.58469 -0.57167 -0.56910 -0.56498 -0.55762 -0.55123 -0.54621 -0.54015 -0.53692 -0.52904 -0.50287 -0.49830 -0.45737 -0.44266 -0.43888 -0.43485 -0.42294 -0.41506 -0.41115 -0.40970 -0.40155 -0.39997 -0.38826 -0.38736 -0.38161 -0.36900 -0.36611 -0.35244 -0.34594 -0.34303 -0.33458 -0.33300 -0.33130 -0.32732 -0.32460 -0.02156 -0.00310 0.00692 0.01802 0.03435 0.05477 0.07243 0.07565 0.08846 0.09688 0.09764 0.10934 0.11422 0.12581 0.13521 0.13830 0.13892 0.14706 0.15154 0.15346 0.15927 0.16402 0.17046 0.17126 0.17759 0.18532 0.19060 0.19876 0.20368 0.21200 0.21358 0.22044 0.22284 0.22868 0.23074 0.23434 0.23730 0.24531 0.24739 0.25195 0.26300 0.26590 0.27036 0.27561 0.27753 0.28269 0.28738 0.29070 0.29823 0.29904 0.30782 0.31719 0.32821 0.33416 0.33713 0.34402 0.34887 0.36138 0.37298 0.38257 0.39824 0.40247 0.40941 0.42832 0.43354 0.44852 0.45515 0.45754 0.48056 0.48857 0.49671 0.50814 0.51274 0.52121 0.52230 0.53091 0.53655 0.53929 0.54699 0.55968 0.56397 0.57588 0.58698 0.59479 0.59814 0.60385 0.62599 0.62857 0.63666 0.64124 0.64798 0.65742 0.66561 0.69164 0.69476 0.72914 0.93221 0.94787 0.94976 0.96842 0.97755 0.98463 0.99366 1.00151 1.00490 1.01032 1.02058 1.02531 1.02837 1.04178 1.04863 1.05563 1.05669 1.06409 1.07305 1.08462 1.09252 1.10065 1.10455 1.10651 1.12156 1.13689 1.14180 1.14835 1.17434 1.19326 1.24094 1.24825 1.25962 1.26905 1.27866 1.29062 1.29655 1.30082 1.32205 1.32644 1.34271 1.35102 1.36074 1.36957 1.37350 1.38929 1.39438 1.40422 1.41474 1.41690 1.42461 1.43568 1.46592 1.47345 1.48132 1.49059 1.51256 1.52059 1.52830 1.52936 1.54984 1.55890 1.56901 1.58083 1.59097 1.59352 1.60373 1.62082 1.64238 1.64537 1.68004 1.69117 1.69900 1.71106 1.71629 1.73697 1.74171 1.77617 1.78304 1.79352 1.79961 1.83662 1.87053 1.89443 1.91988 1.96812 2.02248 2.02537 2.03261 2.03615 2.05497 2.06892 2.15468 2.16854 2.18050 2.20055 2.20244 2.22994 2.25213 2.26543 2.27699 2.28817 2.32431 2.33174 2.33949 2.38112 2.41035 2.42813 2.44068 2.47788 2.50031 2.51083 2.53478 2.54975 2.65014 2.65029 2.66311 2.68337 2.69144 2.70326 2.72836 2.76633 2.76938 2.79721 2.82428 2.83145 2.84589 2.91655 3.05032 3.06462 3.07246 3.10160 3.10972 3.11442 3.11961 3.12709 3.13136 3.14065 3.15060 3.15904 3.17941 3.18622 3.18834 3.20868 3.21232 3.28425 3.29026 3.29547 3.29961 3.30767 3.31976 3.34995 3.35468 3.35691 3.50972 3.53448 3.66197 3.67626 3.70138 3.71323 3.72441 3.72752 3.75859 3.78236 3.80337 3.80961 3.84007 3.84751 3.86147 3.86555 3.87529 3.87871 3.89378 3.90431 3.91405 3.91718 3.92257 3.93556 3.94044 3.94993 3.96756 3.97789 4.10430 4.23280 4.25040 4.37294 4.65437 4.72760 4.98076 4.98134 4.99746 5.00664 5.01144 5.03365 5.04358 5.10462 5.17956 5.31143 5.35828 5.38531 5.40073 5.41739 5.43525 5.45771 5.47648 5.57266 5.64214 5.65131 5.65362 5.65720 5.68384 5.70730 5.72618 5.74004 5.78570 6.33820 6.38185 6.42590 6.43617 6.51678 6.55780 6.60250 6.63742 6.73316 14.57048 49.87555 49.89010 49.89345 49.90388 49.90965 49.92748 49.93562 49.95781 49.97841 66.84097 66.86006 66.87079 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.803234 -0.368296 -0.366375 -0.350095 0.313717 0.382979 0.271973 0.519869 0.294460 0.349970 0.306140 0.349636 0.283800 0.365259 0.303673 0.427822 0.443247 0.385581 0.527505 0.529726 0.334860 0.277099 -0.761727 -0.674094 -0.687851 -0.645389 -0.667958 -0.794134 -0.749152 -0.816680 -0.588798 -0.00000 -0.6745 -1.9979 1.0059 2.3363 -76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601 1.0520 -8.2217 7.1698 -9.6734 -1.9626 -10.0601 -31.8009 -23.3667 2.6201 -11.9474 -33.8508 16.8162 17.8485 -11.7075 -6.9840 30.2815 -1571.3127 -1392.5668 -770.4416 -59.1332 -61.4107 -91.3679 -40.6461 -12.8748 -73.0796 -400.5624 -340.5606 -395.1480 -88.5519 25.5873 -17.1051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9952513 RMSD=1.483e-09 Dipole=0.4657871,0.0343722,0.7916598 Quadrupole=6.7421905,-2.4045703,-4.3376202,4.270856,-0.4350363,9.4622311 PG=C01 [X(B1F3H18O9)] 0 1.279904322 -0.7551152121 0.6011802483 0 1.719106832 -0.1310025917 1.8139972069 0 0.958458725 -2.10140026 0.887909596 0 0.1366309722 -0.0816559047 0.148117917 0 3.1149860476 -1.0666837027 -0.2033061058 0 -1.4716961368 1.6746656068 1.4919218389 0 0.7799794711 -2.3776391533 -2.7766323222 0 -1.0622600003 2.2236016231 -0.5269289201 0 0.2727978744 0.5056380765 2.6207651536 0 -2.4981061599 1.2148125039 0.4409410348 0 -0.5941386752 1.0101076954 3.8116883422 0 1.4213820821 -1.2246729899 -1.9659825591 0 2.5592197223 2.5795118047 -0.7128713143 0 2.2378034828 1.0679273333 -0.9419960813 0 -3.8697512227 -0.7884183372 -0.2781127148 0 -2.5242766535 -1.0342926219 0.4939259944 0 -0.6425017039 -0.4790374624 -2.5892728211 0 -1.9497476725 -0.2410895045 -1.742098889 0 0.4023650696 2.1891804275 -1.3051796345 0 -0.9108713319 1.3661764169 -1.9357675662 0 -1.4852016605 -0.9853289431 2.3567117363 0 -0.9055713508 -2.1119285595 1.502867031 0 2.2882394044 -0.6398849284 -0.447796077 0 -1.9665893949 1.988973213 0.712007707 0 -0.64144002 0.714814193 2.8971480931 0 0.8319726262 -1.4190197186 -2.7217630774 0 2.005264616 1.9812080505 -1.2222104352 0 -2.9586649916 -0.4852368073 -0.2154016676 0 -1.3999332199 0.1375278082 -2.4580465923 0 -0.5915247434 2.2536505862 -1.4371341216 0 -1.7499673098 -1.7438226421 1.808335 Gaussian 16 13-Mar-2024 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 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2799,-.7551,.6012;1.7191,-.131,1.814;.9585,-2.1014,.8879;.1366,-.0817,.1481;3.115,-1.0667,-.2033;-1.4717,1.6747,1.4919;.78,-2.3776,-2.7766;-1.0623,2.2236,-.5269;.2728,.5056,2.6208;-2.4981,1.2148,.4409;-.5941,1.0101,3.8117;1.4214,-1.2247,-1.966;2.5592,2.5795,-.7129;2.2378,1.0679,-.942;-3.8698,-.7884,-.2781;-2.5243,-1.0343,.4939;-.6425,-.479,-2.5893;-1.9497,-.2411,-1.7421;.4024,2.1892,-1.3052;-.9109,1.3662,-1.9358;-1.4852,-.9853,2.3567;-.9056,-2.1119,1.5029;2.2882,-.6399,-.4478;-1.9666,1.989,.712;-.6414,.7148,2.8971;.832,-1.419,-2.7218;2.0053,1.9812,-1.2222;-2.9587,-.4852,-.2154;-1.3999,.1375,-2.458;-.5915,2.2537,-1.4371;-1.75,-1.7438,1.8083; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.8605894052 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) -0.0357754610 0.000000 1.432948 0.000000 1.413515 2.306229 0.000000 1.402101 2.298221 2.302620 0.000000 2.027757 2.625546 2.629068 3.156640 0.000000 3.777375 3.680407 4.530911 2.734445 5.605930 0.000000 3.780493 5.196462 3.679270 3.773539 3.713875 6.301728 0.000000 3.953621 4.331293 4.979027 2.684630 5.327297 2.131837 5.443016 0.000000 2.585050 1.774259 3.204617 2.545082 4.304138 2.384150 6.140230 3.826455 0.000000 4.263761 4.634802 4.810914 2.951002 6.093200 1.539332 5.831323 2.004016 3.596174 0.000000 4.115266 3.262515 4.543184 3.892007 5.847294 2.567696 7.534653 4.529382 1.557038 3.876717 0.000000 2.613585 3.946264 3.021200 2.725159 2.449548 5.360333 1.548509 4.486641 5.035025 5.206415 6.514449 0.000000 3.805669 3.799703 5.199603 3.700277 3.723342 4.682749 5.656691 3.643674 4.543326 5.363789 5.733964 4.163746 0.000000 2.573412 3.049914 3.876843 2.631505 2.423154 4.477999 4.166902 3.521120 4.107394 4.935882 5.533602 2.640286 1.562272 0.000000 5.224291 6.003703 5.137620 4.090511 6.990678 3.866584 5.512551 4.125067 5.219079 2.532071 5.539928 5.570935 7.270738 6.417865 0.000000 3.815919 4.534846 3.663794 2.847372 5.682294 3.072845 4.839343 3.713962 3.836464 2.249881 4.348856 4.653560 6.352785 5.399871 1.570605 0.000000 3.735084 5.008703 4.157635 2.873720 4.489641 4.688513 2.379757 3.425451 5.380693 3.936317 6.572077 2.281245 4.809015 3.660981 3.981497 3.654518 0.000000 4.023162 5.110620 4.339973 2.819808 5.357333 3.789135 3.617529 2.887728 4.952968 2.680674 5.852155 3.518817 5.417185 4.459739 2.475730 2.441119 1.575822 0.000000 3.615683 4.104427 4.850563 2.709130 4.378709 3.405966 4.812858 1.658911 4.273657 3.522934 5.344677 3.623458 2.270509 2.181271 5.307724 4.710923 3.140068 3.410212 0.000000 3.966797 4.818617 4.846817 2.745188 5.012760 3.486939 4.193112 1.656177 4.785769 2.861987 5.767179 3.486089 3.874170 3.315221 4.018093 3.777398 1.975830 1.923558 1.673191 0.000000 3.283398 3.360358 3.061776 2.885282 5.265172 2.797073 5.781072 4.334916 2.320187 3.088167 2.625399 5.214518 6.203852 5.381273 3.559094 2.133552 5.042741 4.191652 5.200949 4.927962 0.000000 2.725855 3.302999 1.962878 2.653966 4.490929 3.828696 4.607146 4.789723 3.080569 3.838106 3.895479 4.270229 6.238901 5.096042 3.702692 2.190769 4.413745 3.888463 5.300506 4.890956 1.527825 0.000000 1.459578 2.387170 2.385048 2.301337 0.961999 4.822527 3.273853 4.408136 3.845815 5.209497 5.401276 1.843450 3.241637 1.778595 6.162118 4.919625 3.633323 4.449134 3.506457 4.058651 4.714176 4.021496 0.000000 4.252296 4.392384 5.031700 3.004832 5.999771 0.975692 6.227484 1.551717 3.295223 0.977401 3.528430 5.383076 4.781419 4.610962 3.509454 3.081998 4.329288 3.316037 3.117864 2.917727 3.432675 4.309131 5.134161 0.000000 3.335225 2.731447 3.811532 2.965961 5.186260 1.893489 6.616305 3.765346 0.977739 3.119321 0.962195 5.627334 5.172384 4.811835 4.771162 3.518512 5.614811 4.914065 4.574149 4.884050 1.973447 3.162951 4.648320 2.855581 0.000000 3.418094 4.797824 3.675783 3.241644 3.417443 5.712523 0.961595 4.655546 5.706101 5.294260 7.114804 0.977946 4.796591 3.365834 5.336225 4.664020 1.753623 3.175725 3.900049 3.378256 5.598954 4.620247 2.810461 5.589020 6.188405 0.000000 3.367249 3.709700 4.713396 3.102418 3.399896 4.421509 4.787181 3.154660 4.466230 4.861459 5.748049 3.342423 0.961384 0.983197 6.563380 5.705709 3.864238 4.566291 1.618463 3.064519 5.813121 5.714261 2.747712 4.417792 5.057461 3.897027 0.000000 4.324940 5.111310 4.378714 3.142591 6.101431 3.129091 4.911064 3.321326 4.412259 1.879646 4.903519 4.774527 6.331446 5.472069 0.962252 0.996645 3.316612 1.846165 4.431326 3.252822 3.006153 3.132693 5.254325 2.822413 4.061726 4.639260 5.633614 0.000000 4.163798 5.296308 4.665858 3.033342 5.188302 4.239126 3.343588 2.862681 5.359838 3.281868 6.381244 3.171362 4.968281 4.049343 3.421913 3.369192 0.985432 0.978891 2.964230 1.421807 4.944692 4.581843 4.271779 3.714592 5.439364 2.733823 4.064704 2.801238 0.000000 4.087743 4.647090 5.174432 2.914943 5.126907 3.112763 5.012397 1.025167 4.502127 2.870784 5.394121 4.053419 3.249297 3.107443 4.619987 4.274938 2.966076 2.856834 1.004682 1.066878 5.067831 5.272619 4.200521 2.565086 4.599621 4.143081 2.619873 3.820666 2.484706 0.000000 3.408062 3.825663 2.882814 3.013034 5.307823 3.444360 5.274872 4.654767 3.132363 3.344099 3.596317 4.957060 6.604301 5.601123 3.124027 1.682456 4.707984 3.860531 5.458482 4.939077 0.972692 0.970473 4.755620 3.896489 2.908478 5.224337 6.096050 2.672171 4.675897 5.277770 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4469,-1.5917,-.1619;-.1182,-2.3783,.8942;-.0448,-2.0845,-1.3921;.0386,-.2617,.0125;2.2646,-2.4896,-.2027;-1.954,.7327,1.5992;2.5155,.1485,-2.8047;-.167,1.8952,1.5975;-1.6593,-1.6186,1.3366;-1.8972,1.8904,.5863;-3.0973,-1.5426,1.929;2.4077,-.3211,-1.3331;2.4355,-.337,2.8305;2.3152,-.5834,1.2925;-2.3907,2.4653,-1.8298;-2.06,.9745,-1.4623;1.5054,1.7733,-1.3894;.0098,2.2532,-1.2625;1.3939,1.3471,1.7196;.9306,2.3014,.4257;-2.7245,-.8487,-.5755;-1.7579,-1.181,-1.7111;1.9054,-1.6023,-.1065;-1.7005,1.6714,1.5183;-2.4709,-1.0742,1.3686;2.5556,.4639,-1.8972;2.4071,.1123,1.9811;-1.8064,1.923,-1.2909;.9258,2.4613,-.9871;.8219,2.1356,1.474;-2.5362,-.6385,-1.5063; 0.5028651 0.4792246 0.4004427 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= 2.99D-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= 747 741 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00256052748 -1013.04473709779 -0.042176570310 -1013.04494457694 -0.000207479155 -1013.04525764722 -0.000313070279 -1013.04527410163 -0.000016454406 -1013.04527552765 -0.000001426019 -1013.04527564086 -0.000000113210 -1013.04527565829 -0.000000017436 -1013.04527565837 -0.000000000079 -1013.04527566 9 1.009733140392e+03 -4.666559223026e+03 1.511955993031e+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. PT3097.300S Wed Mar 13 09:25:06 2024 -24.64213 -24.63656 -24.63374 -19.17468 -19.15560 -19.14811 -19.14367 -19.13469 -19.13391 -19.13227 -19.13176 -19.12664 -6.84381 -1.19331 -1.14973 -1.14800 -1.08059 -1.04412 -1.03745 -1.03445 -1.02827 -1.02052 -1.01529 -1.01241 -1.00843 -0.58695 -0.57955 -0.56855 -0.56699 -0.56196 -0.55519 -0.54921 -0.54444 -0.53848 -0.53399 -0.52408 -0.49762 -0.49280 -0.45611 -0.43975 -0.43743 -0.43376 -0.42042 -0.41291 -0.41044 -0.40733 -0.39986 -0.39904 -0.38690 -0.38511 -0.37903 -0.36583 -0.36336 -0.35029 -0.34548 -0.34219 -0.33340 -0.33211 -0.33148 -0.32737 -0.32360 -0.02091 -0.00229 0.00721 0.01789 0.03367 0.05398 0.07081 0.07398 0.08673 0.09601 0.09705 0.10775 0.11380 0.12458 0.13270 0.13492 0.13715 0.14511 0.15008 0.15268 0.15890 0.16061 0.16788 0.16965 0.17521 0.18263 0.18769 0.19425 0.19932 0.20775 0.20932 0.21481 0.21939 0.22542 0.22767 0.23087 0.23386 0.23792 0.24338 0.24825 0.25282 0.25946 0.26308 0.26540 0.27046 0.27519 0.27854 0.28669 0.29262 0.29373 0.29929 0.31060 0.31973 0.32154 0.32913 0.33405 0.33576 0.35403 0.36011 0.37310 0.37897 0.38798 0.39545 0.40798 0.41186 0.41952 0.42419 0.43762 0.44352 0.45016 0.45412 0.47422 0.48209 0.48431 0.49831 0.49936 0.50149 0.50755 0.51279 0.51587 0.52367 0.52603 0.53466 0.53727 0.54116 0.55335 0.55787 0.56089 0.57305 0.57686 0.58470 0.58961 0.59320 0.60447 0.60591 0.60769 0.62419 0.64118 0.64998 0.66470 0.67346 0.68176 0.68563 0.69008 0.69525 0.70817 0.72298 0.73875 0.74061 0.74838 0.76367 0.78031 0.78472 0.80522 0.81566 0.81959 0.82446 0.84775 0.84991 0.86203 0.86472 0.88059 0.89127 0.89368 0.89806 0.90392 0.91539 0.91961 0.93000 0.93879 0.94024 0.94645 0.95323 0.96087 0.96519 0.97364 0.97953 0.98272 0.99153 0.99192 1.00323 1.00914 1.01038 1.02153 1.02390 1.03403 1.03740 1.04063 1.05047 1.05732 1.06265 1.07605 1.08208 1.08537 1.09697 1.10014 1.10349 1.10739 1.11267 1.12546 1.12890 1.13837 1.14208 1.15110 1.15571 1.16969 1.17980 1.19141 1.20081 1.20712 1.21403 1.22350 1.23060 1.24410 1.25986 1.26295 1.27102 1.27512 1.28490 1.29091 1.30355 1.30783 1.30915 1.31745 1.32810 1.33733 1.34176 1.34660 1.35738 1.36226 1.36601 1.37802 1.38216 1.39743 1.40828 1.41790 1.42644 1.42743 1.43857 1.45207 1.45726 1.47210 1.47689 1.48520 1.49767 1.50645 1.51358 1.51931 1.53228 1.53301 1.54426 1.55059 1.55735 1.57339 1.58168 1.59367 1.62203 1.62526 1.63021 1.64262 1.66631 1.68016 1.68697 1.68947 1.69260 1.71600 1.72652 1.73659 1.74592 1.75095 1.75707 1.77228 1.79169 1.80002 1.81339 1.82808 1.83971 1.86185 1.87405 1.89344 1.89553 1.91042 1.92856 1.96187 1.97513 1.99840 2.01072 2.03249 2.05190 2.07293 2.07431 2.08959 2.10012 2.12703 2.13648 2.16940 2.19287 2.22062 2.22450 2.25207 2.27128 2.28206 2.30047 2.31837 2.32396 2.33297 2.41452 2.42726 2.54883 2.57089 2.59985 2.66680 2.72556 2.73917 2.74149 2.74657 2.76588 2.77553 2.77666 2.79330 2.81612 2.82764 2.83809 2.85842 2.86829 2.90512 2.92765 2.93847 2.98246 2.99059 2.99941 3.01495 3.02865 3.07142 3.11665 3.14804 3.16448 3.18701 3.19795 3.22430 3.23073 3.23882 3.25970 3.26926 3.29687 3.30653 3.31059 3.32711 3.34012 3.35237 3.36575 3.36963 3.38062 3.39667 3.40244 3.42280 3.42572 3.42672 3.43970 3.46072 3.46444 3.46805 3.47806 3.48274 3.48911 3.51232 3.51793 3.51907 3.53278 3.53423 3.54096 3.55778 3.56699 3.58749 3.60436 3.60949 3.62520 3.63640 3.69154 3.75389 3.79420 3.81433 3.84992 3.85635 3.88304 3.89068 3.91032 3.93280 3.96143 3.99246 4.01706 4.03271 4.03729 4.05890 4.07401 4.09304 4.10333 4.12508 4.15171 4.15798 4.19004 4.19214 4.20325 4.22033 4.24904 4.25213 4.28434 4.30078 4.30105 4.32387 4.33535 4.35113 4.36055 4.38770 4.39502 4.39998 4.41602 4.61289 4.61948 4.64131 4.64364 4.64807 4.66753 4.69435 4.69753 4.70258 4.70586 4.72106 4.73164 4.73393 4.77421 4.78254 4.78367 4.81366 4.82794 4.83623 4.84668 4.86121 4.87728 4.88168 4.89400 4.90392 4.90929 4.93473 4.94459 4.95793 4.99444 5.00540 5.01302 5.04062 5.05884 5.07933 5.08213 5.09935 5.10773 5.11752 5.12876 5.13531 5.14854 5.15911 5.16629 5.17167 5.19472 5.20262 5.21835 5.22978 5.24016 5.24790 5.25599 5.27016 5.27793 5.29016 5.30052 5.30872 5.31247 5.32887 5.33430 5.35111 5.35744 5.37142 5.37999 5.38482 5.40562 5.41259 5.42634 5.44412 5.44912 5.45276 5.45504 5.47191 5.48120 5.48912 5.50400 5.51162 5.52828 5.53509 5.54863 5.55307 5.56687 5.57076 5.57738 5.58222 5.59140 5.60103 5.60425 5.61766 5.62746 5.64025 5.64572 5.66611 5.70391 5.72065 5.73987 5.75014 5.75905 5.76355 5.76931 5.80302 5.82420 5.82584 5.87429 5.89030 5.89180 5.91246 5.92980 5.96031 6.18984 6.45215 6.49177 6.52000 6.57904 6.59351 6.65215 6.66252 6.66331 6.67863 6.68145 6.69789 6.71905 6.74183 6.75200 6.76480 6.77513 6.84247 6.87848 6.89203 6.93623 6.95226 6.97503 6.98052 6.99249 6.99747 7.01243 7.02361 7.02915 7.03492 7.04794 7.05680 7.06299 7.08249 7.09437 7.11577 7.14744 7.15631 7.16403 7.17629 7.26196 7.35518 7.38197 7.40858 7.46037 7.49975 7.68062 8.06005 8.10185 14.35016 14.36175 14.36939 14.38232 14.38848 14.39072 14.39500 14.40621 14.40959 14.41263 14.42196 14.42613 14.43378 14.43390 14.44014 14.44587 14.44882 14.46269 14.46700 14.47344 14.47846 14.48503 14.49038 14.50027 14.51120 14.52981 14.60094 14.65600 14.66484 14.66795 14.67098 14.68188 14.68428 14.70197 14.71568 14.83281 14.88333 14.98701 15.03752 15.04895 15.05283 15.05853 15.07432 15.07757 15.09288 16.05638 19.36302 19.36566 19.38871 19.39153 19.40224 19.41539 19.44616 19.46504 19.49715 19.50937 19.52559 19.54306 19.61372 19.66071 19.74022 50.00301 50.00914 50.01473 50.02539 50.03661 50.06430 50.07615 50.09755 50.16712 67.00308 67.08937 67.09566 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.250920 -0.474279 -0.465629 -0.338362 0.254398 0.386500 0.232756 0.612957 0.298591 0.366266 0.269442 0.394858 0.235881 0.417338 0.265264 0.491928 0.481698 0.398719 0.593446 0.654447 0.317322 0.267312 -0.960736 -0.767948 -0.623056 -0.655371 -0.688660 -0.786545 -0.851179 -0.972041 -0.606239 -0.00000 -0.5806 -1.5760 1.0333 1.9719 -75.4394 -84.4909 -69.8837 -9.1680 -1.8076 -9.5268 1.1653 -7.8862 6.7210 -9.1680 -1.8076 -9.5268 -30.8262 -20.0935 2.9680 -10.6667 -31.5201 16.2311 16.9447 -10.3548 -6.4474 29.1145 -1558.1516 -1377.7027 -769.9802 -53.6278 -58.6766 -88.7133 -38.7729 -11.4763 -68.5735 -399.4362 -337.2314 -391.2778 -85.9656 24.5351 -15.9712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0452757 RMSD=8.076e-09 Dipole=0.3796524,0.112545,0.6671533 Quadrupole=6.4221705,-2.3285175,-4.093653,4.0791679,-0.5098222,8.9370544 PG=C01 [X(B1F3H18O9)] 0 1.279904322 -0.7551152121 0.6011802483 0 1.719106832 -0.1310025917 1.8139972069 0 0.958458725 -2.10140026 0.887909596 0 0.1366309722 -0.0816559047 0.148117917 0 3.1149860476 -1.0666837027 -0.2033061058 0 -1.4716961368 1.6746656068 1.4919218389 0 0.7799794711 -2.3776391533 -2.7766323222 0 -1.0622600003 2.2236016231 -0.5269289201 0 0.2727978744 0.5056380765 2.6207651536 0 -2.4981061599 1.2148125039 0.4409410348 0 -0.5941386752 1.0101076954 3.8116883422 0 1.4213820821 -1.2246729899 -1.9659825591 0 2.5592197223 2.5795118047 -0.7128713143 0 2.2378034828 1.0679273333 -0.9419960813 0 -3.8697512227 -0.7884183372 -0.2781127148 0 -2.5242766535 -1.0342926219 0.4939259944 0 -0.6425017039 -0.4790374624 -2.5892728211 0 -1.9497476725 -0.2410895045 -1.742098889 0 0.4023650696 2.1891804275 -1.3051796345 0 -0.9108713319 1.3661764169 -1.9357675662 0 -1.4852016605 -0.9853289431 2.3567117363 0 -0.9055713508 -2.1119285595 1.502867031 0 2.2882394044 -0.6398849284 -0.447796077 0 -1.9665893949 1.988973213 0.712007707 0 -0.64144002 0.714814193 2.8971480931 0 0.8319726262 -1.4190197186 -2.7217630774 0 2.005264616 1.9812080505 -1.2222104352 0 -2.9586649916 -0.4852368073 -0.2154016676 0 -1.3999332199 0.1375278082 -2.4580465923 0 -0.5915247434 2.2536505862 -1.4371341216 0 -1.7499673098 -1.7438226421 1.808335