Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 8h2O-BF3/ CONF31 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1602,1.1841,.3033;1.8656,2.1236,.9962;-.0853,1.7031,-.1108;1.8559,.7488,-.8429;.9649,-.0048,1.1901;.5735,.2351,2.103;.4656,-.8672,.8309;1.2517,-.057,-2.2142;-1.3324,1.227,-1.7234;-.2721,-2.0001,.4674;-1.198,-1.7357,.2996;-.2245,.6509,3.3353;-1.1058,.8781,2.9492;.0594,-2.4695,-.3325;.1272,1.4605,3.7131;.8187,-.5561,-2.9331;1.2219,-.2621,-3.7526;-1.7618,.4967,-2.1817;-1.0212,.0249,-2.5938;-2.4115,1.268,1.9117;-2.6139,.5085,1.3389;-2.006,1.9038,1.3158;.7135,-3.081,-1.7906;1.6039,-3.4064,-1.6472;.8022,-2.2878,-2.3476;-2.6765,-.7968,-.0645;-2.4095,-.3436,-.9066;-3.5119,-1.2365,-.234; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084029/Gau-3985.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084029/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF31/o #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 8h2O-BF3/ CONF31 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.3639 1.4114 1.4096 1.4961 1.7014 1.0218 1.0593 1.5258 1.4 0.9765 0.9632 0.9774 0.9849 1.7889 0.9886 0.9602 1.7126 1.7111 0.9594 1.8282 0.9701 1.6588 0.9726 0.9612 1.9176 0.9588 0.9733 0.9929 0.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 25 25 19 27 27 21 22 22 24 25 25 23 21 27 28 27 28 28 110.6144 111.7517 108.2849 108.0911 110.5433 107.5197 128.7799 113.1443 120.4952 108.27 108.9552 114.7823 107.9599 163.7101 102.3241 110.8564 106.6407 106.6109 104.6172 124.5829 103.3332 101.0904 112.2264 109.7365 101.7997 103.8357 110.4196 103.368 106.1126 162.9669 100.4484 100.947 121.0086 107.5331 118.0285 107.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 4 12 10 20 18 5 5 4 12 10 20 18 6 7 8 13 14 21 27 6 7 8 13 14 21 27 12 10 16 20 23 26 26 12 10 16 20 23 26 26 21 8 9 1 4 1 1 21 8 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.9757 175.8031 165.7113 172.4929 167.2852 171.2081 182.1582 182.4921 185.3561 178.0499 181.5635 186.3707 179.3939 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 9 9 9 19 19 19 13 13 13 22 22 22 14 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 25 25 26 26 26 26 26 26 26 26 26 26 26 26 25 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 23 23 11 21 28 11 21 28 11 27 28 11 27 28 16 16 -161.6438 -39.6976 79.6592 51.7278 -177.9259 -69.5914 60.7548 172.6307 -57.0231 142.4803 -82.6411 -63.4857 58.5394 67.3823 -170.5925 67.7273 -44.2113 -64.7113 -176.6498 20.6929 -104.5636 64.5826 -47.3025 -176.2423 71.8726 -57.9173 52.4283 170.143 51.0532 -56.2436 164.3592 57.0624 43.4785 166.0694 -84.9358 17.9033 146.8105 22.9889 125.8279 -105.2648 -7.857 -111.5363 128.1141 96.4532 -7.2261 -127.5757 6.3655 -109.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 952.2096168352 28 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00194 0.00279 0.00298 0.00368 0.00548 0.00581 0.00726 0.01081 0.01196 0.01410 0.01765 0.01945 0.02162 0.02323 0.02498 0.02681 0.02918 0.03333 0.03377 0.03704 0.04115 0.04209 0.04649 0.04803 0.04948 0.05180 0.05590 0.05869 0.06066 0.06207 0.06601 0.06844 0.07318 0.07449 0.08313 0.08645 0.08745 0.09017 0.09337 0.09732 0.10020 0.11239 0.11721 0.11901 0.12663 0.13464 0.13966 0.14607 0.16057 0.16497 0.17793 0.18436 0.18913 0.20325 0.24668 0.29200 0.36464 0.41001 0.42427 0.43662 0.48023 0.48920 0.49530 0.50314 0.50948 0.51502 0.51667 0.52873 0.54214 0.54881 0.55301 0.55527 0.55685 0.55763 0.57647 1.05565 1.88671 -2.64548500e-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 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 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 2.58238 2.70954 2.66956 2.83845 3.27462 1.91335 1.96789 2.97433 2.76850 1.84797 1.83285 1.84762 1.85576 3.44445 1.86929 1.81769 3.27065 3.31892 1.81865 3.45424 1.83596 3.21296 1.84160 1.82880 3.63443 1.81673 1.84480 1.87558 1.81794 1.92936 1.97880 1.90023 1.88370 1.90629 1.86342 2.35554 1.99345 2.04083 1.89779 1.95721 2.03342 1.86336 2.85836 1.76908 2.08979 1.87770 1.86286 1.85059 2.21160 1.80615 1.78304 2.05905 2.01511 1.75669 1.81019 2.12565 1.88054 1.86762 2.81081 1.67471 1.72134 2.17289 1.83434 2.12482 1.87528 2.93557 3.20200 2.99568 2.80830 3.03809 2.81765 2.88083 3.10381 3.17971 3.30874 3.06485 3.25526 3.24525 3.10680 -2.63780 -0.49458 1.55294 0.89918 -3.13999 -1.20911 1.03491 3.04153 -0.99763 2.39415 -1.45225 -1.16198 1.00153 1.10663 -3.01304 1.08556 -0.94805 -1.14706 3.10252 0.61538 -1.63153 1.48764 -0.66513 -2.65892 1.47149 -1.14425 0.71110 2.77366 1.15676 -0.71493 -2.99309 1.41841 0.96437 -3.11943 -1.31271 0.37095 2.67434 0.59550 2.27915 -1.70064 -0.33711 -2.07032 2.09545 1.45098 -0.28223 -2.39964 -0.22767 -2.54124 -0.00000 0.00009 -0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00003 0.00003 -0.00005 0.00000 -0.00006 -0.00004 0.00002 0.00001 0.00004 0.00001 -0.00005 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00007 -0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00008 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00010 -0.00021 0.00072 -0.00005 -0.00008 0.00031 0.00021 -0.00008 -0.00004 -0.00005 -0.00006 0.00023 -0.00005 -0.00003 0.00040 0.00011 -0.00004 0.00023 -0.00008 0.00005 -0.00004 -0.00002 0.00065 -0.00004 -0.00009 -0.00003 -0.00004 -0.00011 0.00009 -0.00004 -0.00010 0.00007 0.00010 -0.00029 -0.00003 0.00011 -0.00013 0.00014 -0.00009 0.00007 0.00001 0.00003 -0.00030 0.00001 0.00003 0.00055 -0.00029 -0.00004 -0.00016 0.00017 0.00008 -0.00017 0.00003 -0.00006 0.00011 0.00008 -0.00041 0.00014 -0.00025 0.00005 -0.00003 0.00003 -0.00001 0.00034 -0.00006 0.00013 0.00004 0.00026 -0.00064 -0.00009 0.00097 0.00036 0.00044 -0.00075 -0.00024 0.00053 0.00024 0.00020 0.00005 0.00013 -0.00029 -0.00041 -0.00018 -0.00030 -0.00015 -0.00026 0.00031 0.00032 -0.00028 -0.00021 -0.00050 -0.00043 -0.00033 -0.00009 -0.00045 -0.00021 0.00093 0.00088 0.00087 0.00064 0.00119 0.00096 -0.00050 -0.00054 -0.00074 0.00029 0.00032 -0.00002 0.00002 0.00170 0.00211 -0.00006 0.00003 0.00013 -0.00017 -0.00008 0.00002 -0.00037 -0.00011 0.00004 -0.00079 -0.00053 -0.00038 -0.00203 -0.00208 0.00001 0.00016 0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00025 0.00006 0.00003 0.00001 0.00001 0.00005 0.00008 0.00000 0.00002 0.00006 -0.00018 0.00003 -0.00024 0.00004 -0.00016 0.00000 0.00001 0.00003 0.00002 0.00006 0.00001 0.00002 0.00001 -0.00006 0.00008 0.00008 -0.00011 -0.00000 -0.00027 0.00004 -0.00009 0.00001 0.00007 0.00004 -0.00001 -0.00005 0.00004 -0.00015 -0.00006 -0.00002 -0.00014 -0.00017 0.00002 0.00002 0.00012 -0.00022 0.00003 0.00001 -0.00013 -0.00017 -0.00003 -0.00010 -0.00014 -0.00011 0.00014 0.00001 0.00006 -0.00001 -0.00006 0.00009 0.00012 -0.00023 0.00008 0.00034 -0.00004 -0.00051 -0.00017 -0.00036 0.00038 0.00009 -0.00026 -0.00021 -0.00026 -0.00024 -0.00032 0.00007 0.00003 0.00008 0.00004 0.00004 0.00001 0.00012 -0.00023 -0.00008 0.00006 -0.00003 0.00011 0.00008 0.00012 0.00018 0.00021 -0.00012 -0.00021 -0.00030 -0.00001 -0.00020 0.00009 0.00024 0.00021 0.00017 0.00022 0.00027 -0.00003 0.00003 0.00044 0.00010 0.00009 -0.00006 -0.00007 0.00017 0.00001 0.00001 -0.00028 -0.00015 -0.00025 -0.00014 -0.00001 -0.00011 -0.00033 -0.00003 -0.00004 0.00020 -0.00009 -0.00022 0.00073 -0.00001 -0.00008 0.00005 0.00027 -0.00005 -0.00003 -0.00004 -0.00001 0.00031 -0.00005 -0.00001 0.00047 -0.00007 -0.00001 -0.00001 -0.00004 -0.00011 -0.00004 -0.00000 0.00068 -0.00002 -0.00003 -0.00002 -0.00002 -0.00010 0.00003 0.00003 -0.00003 -0.00004 0.00011 -0.00057 0.00001 0.00002 -0.00012 0.00021 -0.00005 0.00007 -0.00004 0.00007 -0.00045 -0.00006 0.00001 0.00040 -0.00045 -0.00001 -0.00014 0.00029 -0.00014 -0.00013 0.00004 -0.00019 -0.00008 0.00005 -0.00052 0.00000 -0.00036 0.00020 -0.00002 0.00010 -0.00002 0.00028 0.00003 0.00026 -0.00019 0.00033 -0.00030 -0.00013 0.00045 0.00020 0.00009 -0.00037 -0.00016 0.00026 0.00003 -0.00006 -0.00018 -0.00019 -0.00022 -0.00038 -0.00010 -0.00025 -0.00010 -0.00026 0.00044 0.00009 -0.00035 -0.00014 -0.00053 -0.00032 -0.00024 0.00003 -0.00027 -0.00000 0.00081 0.00067 0.00057 0.00063 0.00099 0.00105 -0.00025 -0.00033 -0.00057 0.00050 0.00059 -0.00004 0.00005 0.00214 0.00221 0.00003 -0.00003 0.00006 -0.00000 -0.00007 0.00003 -0.00065 -0.00026 -0.00021 -0.00092 -0.00054 -0.00049 -0.00236 -0.00210 2.58234 2.70974 2.66947 2.83824 3.27535 1.91334 1.96781 2.97438 2.76877 1.84791 1.83282 1.84758 1.85575 3.44476 1.86924 1.81769 3.27112 3.31885 1.81864 3.45423 1.83592 3.21285 1.84156 1.82879 3.63511 1.81671 1.84477 1.87556 1.81792 1.92926 1.97883 1.90027 1.88367 1.90625 1.86353 2.35497 1.99346 2.04085 1.89767 1.95742 2.03337 1.86343 2.85831 1.76915 2.08935 1.87764 1.86287 1.85099 2.21114 1.80614 1.78290 2.05934 2.01497 1.75656 1.81023 2.12547 1.88047 1.86767 2.81029 1.67471 1.72098 2.17309 1.83432 2.12492 1.87526 2.93585 3.20203 2.99594 2.80811 3.03842 2.81735 2.88070 3.10426 3.17990 3.30883 3.06448 3.25511 3.24552 3.10682 -2.63786 -0.49477 1.55274 0.89895 -3.14036 -1.20921 1.03466 3.04143 -0.99789 2.39459 -1.45216 -1.16233 1.00138 1.10611 -3.01337 1.08532 -0.94802 -1.14733 3.10251 0.61619 -1.63085 1.48821 -0.66450 -2.65793 1.47254 -1.14451 0.71077 2.77309 1.15726 -0.71434 -2.99313 1.41845 0.96652 -3.11722 -1.31268 0.37091 2.67440 0.59550 2.27908 -1.70061 -0.33776 -2.07058 2.09524 1.45006 -0.28276 -2.40012 -0.23003 -2.54334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.001603 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.256537e-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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.3665 1.4338 1.4127 1.502 1.7329 1.0125 1.0414 1.5739 1.465 0.9779 0.9699 0.9777 0.982 1.8227 0.9892 0.9619 1.7308 1.7563 0.9624 1.8279 0.9715 1.7002 0.9745 0.9678 1.9233 0.9614 0.9762 0.9925 0.962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 25 25 19 27 27 21 22 22 24 25 25 23 21 27 28 27 28 28 110.5442 113.3767 108.8752 107.928 109.2224 106.766 134.9622 114.2165 116.9308 108.7354 112.14 116.5064 106.7629 163.7718 101.3607 119.7362 107.5844 106.7338 106.0309 126.7152 103.4849 102.1607 117.9746 115.4574 100.651 103.7165 121.791 107.7471 107.007 161.0478 95.9537 98.6257 124.4974 105.1001 121.7431 107.4457 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 4 12 10 20 18 5 5 4 12 10 20 6 7 8 13 14 21 27 6 7 8 13 14 21 12 10 16 20 23 26 26 12 10 16 20 23 26 21 8 9 1 4 1 1 21 8 9 1 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.1956 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 183.4612 171.6401 160.9035 174.0698 161.4395 165.0595 177.8352 182.1837 189.5771 175.603 186.5129 185.9393 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 9 9 9 19 19 19 13 13 13 22 22 22 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 25 25 26 26 26 26 26 26 26 26 26 26 26 26 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 23 23 11 21 28 11 21 28 11 27 28 11 27 28 16 -151.1349 -28.3375 88.9768 51.519 -179.908 -69.2768 59.2961 174.2669 -57.1601 137.1748 -83.2075 -66.5765 57.3834 63.4055 -172.6346 62.1981 -54.3191 -65.7217 177.7612 35.2585 -93.4796 85.2354 -38.1094 -152.3452 84.31 -65.5609 40.7432 158.9189 66.2773 -40.9627 -171.4913 81.2687 55.2545 -178.7302 -75.2126 21.2537 153.2286 34.1194 130.5857 -97.4394 -19.3152 -118.6208 120.0605 83.1353 -16.1703 -137.4891 -13.0445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0298911957 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1602,1.1841,.3032;1.8656,2.1236,.9962;-.0853,1.7031,-.1108;1.8559,.7488,-.8429;.9649,-.0048,1.1901;.5735,.2351,2.103;.4656,-.8672,.8309;1.2517,-.057,-2.2142;-1.3325,1.227,-1.7234;-.2721,-2.0001,.4674;-1.198,-1.7357,.2996;-.2245,.6509,3.3353;-1.1058,.8781,2.9492;.0594,-2.4695,-.3325;.1272,1.4605,3.7131;.8187,-.5561,-2.9331;1.2219,-.2621,-3.7526;-1.7618,.4967,-2.1817;-1.0212,.0249,-2.5938;-2.4115,1.268,1.9117;-2.6139,.5085,1.3389;-2.006,1.9038,1.3158;.7135,-3.081,-1.7906;1.6039,-3.4064,-1.6472;.8021,-2.2878,-2.3476;-2.6765,-.7968,-.0645;-2.4095,-.3436,-.9066;-3.5119,-1.2365,-.234; 0.000000 1.363931 0.000000 1.411437 2.282111 0.000000 1.409624 2.296159 2.283604 0.000000 1.496056 2.319242 2.390044 2.344123 0.000000 2.117553 2.541861 2.736772 3.253738 1.021828 0.000000 2.229032 3.306339 2.792218 2.710327 1.059258 1.686654 0.000000 2.808230 3.929150 3.051177 1.701411 3.416805 4.379921 3.247653 0.000000 3.212893 4.292691 2.093448 3.342095 3.909487 4.388377 3.760735 2.927018 0.000000 3.495369 4.674842 3.752705 3.715058 2.456381 2.895909 1.399966 3.645393 4.042059 0.000000 3.753179 4.976414 3.637544 4.099279 2.909855 3.205366 1.950423 3.890803 3.590021 0.977397 0.000000 3.375655 3.465350 3.605824 4.668484 2.538968 1.525828 3.008746 5.785945 5.210540 3.905738 3.982329 0.000000 3.497097 3.767574 3.329512 4.813353 2.856891 1.987332 3.162652 5.752659 4.691084 3.890814 3.723023 0.988632 0.000000 3.868393 5.111148 4.180955 3.720894 3.035279 3.675673 2.021363 3.283700 4.187612 0.984915 1.587146 4.823888 4.830483 0.000000 3.573617 3.292920 3.837466 4.924640 3.035527 2.072027 3.720169 6.220964 5.633870 4.761301 4.860454 0.960177 1.563014 5.640601 0.000000 3.690397 4.869921 3.726468 2.673510 4.162536 5.103810 3.793364 0.976472 3.044711 3.852105 3.988601 6.468240 6.353144 3.316773 6.979784 0.000000 4.306392 5.353191 4.339731 3.144872 4.956064 5.912313 4.684696 1.552266 3.586043 4.802146 4.944389 7.291314 7.185537 4.233267 7.739648 0.959385 0.000000 3.896932 5.089576 2.924878 3.865733 4.365341 4.886824 3.987174 3.064132 0.963230 3.933334 3.385032 5.729281 5.186750 3.941422 6.264692 2.886486 3.456247 0.000000 3.807288 5.062220 3.139714 3.444905 4.273626 4.964612 3.838626 2.305811 1.516508 3.746015 3.391555 6.015066 5.608959 3.535959 6.569417 1.958976 2.540906 0.970060 0.000000 3.918127 4.456870 3.113085 5.105712 3.679817 3.164415 3.742282 5.674340 3.792132 4.164542 3.618522 2.681467 1.712648 5.011049 3.118792 6.101975 6.901237 4.215873 4.876333 0.000000 3.971504 4.774018 3.149956 4.979618 3.618496 3.289053 3.410810 5.280798 3.396419 3.540687 2.849798 3.116909 2.236978 4.336867 3.749227 5.582624 6.421014 3.622257 4.270445 0.972581 0.000000 3.401214 3.890923 2.400954 4.572544 3.533397 3.171401 3.744596 5.188282 3.185674 4.355056 3.864131 2.970124 2.128440 5.109635 3.239399 5.664214 6.387400 3.777901 4.448117 0.961171 1.522125 0.000000 4.772303 6.015098 5.132984 4.107401 4.290796 5.116264 3.440182 3.100686 4.769684 2.690394 3.135665 6.409477 6.438167 1.711074 7.159603 2.773455 3.471909 4.368108 3.647034 6.510497 5.809439 6.472539 0.000000 5.007386 6.134904 5.596540 4.239834 4.475470 5.327910 3.726238 3.415338 5.486100 3.157369 3.798981 6.680591 6.843026 2.234268 7.389253 3.224109 3.803305 5.181560 4.422792 7.116188 6.483331 7.071755 0.958837 0.000000 4.382831 5.636676 4.660270 3.549011 4.213546 5.121033 3.497758 2.279626 4.159377 3.026688 3.363450 6.479571 6.459038 2.155260 7.158034 1.828167 2.500731 3.788806 2.955278 6.411947 5.751396 6.235046 0.973288 1.544230 0.000000 4.333548 5.503080 3.600811 4.851529 3.932086 4.040424 3.267940 4.538675 2.941813 2.740794 1.788888 4.434682 3.788736 3.217927 5.217862 4.528072 5.393064 2.644343 3.132550 2.870335 1.917565 3.106112 4.437264 5.257160 4.420047 0.000000 4.067029 5.289983 3.197546 4.403526 3.987223 4.276776 3.399891 3.898267 2.072224 3.033188 2.204663 4.874110 4.249647 3.308242 5.570583 3.817468 4.614427 1.658794 2.215846 3.246590 2.410400 3.186370 4.245931 5.102664 4.021325 0.992889 0.000000 5.289280 6.459132 4.516397 5.755423 4.856641 4.931249 4.134076 5.291885 3.610690 3.401606 2.426497 5.206631 4.515931 3.779400 6.008030 5.147976 5.978095 3.140110 3.655581 3.476720 2.515057 3.812000 4.866062 5.733858 4.917615 0.959134 1.569974 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6587,-1.5418,-.2583;1.6241,-2.4991,-.3671;.772,-.6006,-1.304;-.6359,-2.0973,-.3077;.8105,-.8711,1.0704;1.7611,-.5404,1.2471;.1341,-.1131,1.3703;-2.1157,-1.3239,-.6347;-.6401,.6344,-2.2332;-.6512,.9652,1.7953;-.5131,1.7177,1.1871;3.1332,.1225,1.3235;3.0621,.8342,.6409;-1.6179,.7811,1.836;3.8201,-.4779,1.0241;-2.9139,-.7823,-.7865;-3.5087,-1.3139,-1.3194;-1.3412,1.273,-2.0648;-2.0461,.7334,-1.6736;2.5941,1.8408,-.6632;1.7472,2.2725,-.4575;2.3652,1.1953,-1.3375;-3.26,.3099,1.7393;-3.4452,-.389,2.3692;-3.3258,-.0969,.8575;-.1029,2.7243,-.2337;-.6128,2.2594,-.9476;-.3482,3.6508,-.2702; 0.6284160 0.4707712 0.3946248 -24.65675 -24.65068 -24.63397 -19.17163 -19.15727 -19.15705 -19.15130 -19.14856 -19.14625 -19.14108 -19.13956 -6.86404 -1.20948 -1.16717 -1.15802 -1.06594 -1.06411 -1.05319 -1.04612 -1.04063 -1.03527 -1.02572 -1.02050 -0.60156 -0.58743 -0.58285 -0.57570 -0.56658 -0.56312 -0.55981 -0.55498 -0.55054 -0.53425 -0.51379 -0.49934 -0.45869 -0.45503 -0.44655 -0.43494 -0.42566 -0.42174 -0.41761 -0.40951 -0.40687 -0.40128 -0.39275 -0.38097 -0.37371 -0.36749 -0.36461 -0.35410 -0.34726 -0.34498 -0.34382 -0.33743 -0.33269 -0.02470 -0.00292 0.01638 0.01911 0.04378 0.05038 0.06456 0.07002 0.08332 0.08749 0.09925 0.10970 0.11793 0.12002 0.12406 0.13462 0.13726 0.14124 0.14878 0.15542 0.15866 0.16805 0.17491 0.18173 0.18366 0.19276 0.19590 0.19981 0.20369 0.21051 0.21822 0.22421 0.23181 0.23794 0.24107 0.24430 0.24854 0.25418 0.26104 0.26652 0.27562 0.27992 0.28197 0.28661 0.29391 0.29736 0.30330 0.30762 0.31045 0.32811 0.33232 0.34227 0.34811 0.35827 0.37130 0.37591 0.38512 0.39220 0.40583 0.41911 0.42913 0.43616 0.44567 0.46298 0.46948 0.48017 0.49436 0.50348 0.51428 0.52915 0.53235 0.53815 0.54428 0.55264 0.55686 0.56690 0.57438 0.59335 0.59485 0.60141 0.61703 0.62053 0.62785 0.64337 0.66503 0.67315 0.69879 0.76911 0.91693 0.93162 0.94276 0.95368 0.95756 0.96809 0.97745 0.98151 0.98932 0.99811 1.00117 1.01398 1.01874 1.03626 1.03792 1.05005 1.05412 1.06094 1.07269 1.07658 1.08412 1.09719 1.10950 1.14244 1.16142 1.18407 1.22964 1.24357 1.24950 1.26439 1.26769 1.27912 1.28462 1.29035 1.30511 1.31098 1.32537 1.33214 1.34028 1.34278 1.36014 1.37100 1.38229 1.39369 1.40164 1.41164 1.42465 1.43271 1.44061 1.45385 1.45738 1.47658 1.48119 1.48771 1.51052 1.52473 1.53400 1.54100 1.55570 1.58291 1.58972 1.59441 1.61078 1.61960 1.63075 1.65914 1.66669 1.70879 1.71057 1.72797 1.73496 1.74480 1.76063 1.78538 1.81411 1.84943 1.89529 1.96422 1.98897 1.99764 2.00433 2.01171 2.01649 2.03150 2.08438 2.10801 2.12822 2.20221 2.22055 2.24735 2.25511 2.28481 2.30056 2.31714 2.33608 2.34536 2.37206 2.39692 2.42250 2.46401 2.50855 2.53116 2.56613 2.60286 2.61835 2.62501 2.64710 2.67232 2.68620 2.70102 2.73762 2.76586 2.79387 2.83686 2.84681 2.89577 3.04961 3.06186 3.08282 3.09287 3.09935 3.10561 3.10637 3.11722 3.12978 3.14302 3.15734 3.16977 3.17860 3.23952 3.25033 3.27075 3.28488 3.29788 3.30560 3.31570 3.33304 3.34138 3.35130 3.47069 3.62600 3.64153 3.68096 3.68767 3.70753 3.72801 3.73808 3.78062 3.80235 3.80622 3.81580 3.82312 3.83082 3.84285 3.86452 3.87369 3.88442 3.89429 3.89497 3.91832 3.91970 3.92918 3.94278 3.96095 3.99043 4.09705 4.25955 4.27875 4.41064 4.65825 4.67055 4.96275 4.98547 4.99379 4.99480 5.00705 5.00926 5.03898 5.08782 5.32986 5.35359 5.37185 5.38230 5.39569 5.43618 5.45186 5.58937 5.62591 5.64544 5.65238 5.65568 5.66395 5.66837 5.72906 5.86340 6.31301 6.34375 6.36813 6.40190 6.42560 6.46968 6.49144 6.61905 6.67595 14.57940 49.85338 49.86954 49.88886 49.89204 49.90945 49.91884 49.94359 49.95750 66.83584 66.84369 66.85785 1-A. -3.4848 1.2279 -0.6792 3.7567 -63.3710 -76.1272 -77.8431 6.3549 0.1103 -2.2067 9.0761 -3.6801 -5.3960 6.3549 0.1103 -2.2067 -15.8898 55.2170 -5.2317 -30.7184 -59.4863 -7.1906 -17.6381 -23.8862 1.7299 -3.9882 -1536.0009 -971.2082 -736.8276 41.1573 53.1382 -9.8544 4.7045 -74.5210 0.0620 -507.7830 -383.8096 -320.4184 -12.3975 27.0670 47.4241 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9336;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; 0.000000 1.366537 0.000000 1.433828 2.301846 0.000000 1.412668 2.322708 2.301845 0.000000 1.502044 2.334872 2.393770 2.340074 0.000000 2.128128 2.570151 2.740488 3.251576 1.012500 0.000000 2.181157 3.281916 2.719025 2.645679 1.041363 1.669408 0.000000 2.908274 3.984861 3.146004 1.732856 3.596737 4.549894 3.416730 0.000000 3.017175 4.098354 1.903001 3.132217 3.731950 4.224260 3.537453 2.848757 0.000000 3.476424 4.693864 3.663539 3.637909 2.504839 2.954489 1.465028 3.764910 3.783958 0.000000 3.788327 5.032577 3.596105 4.081878 2.999782 3.295745 2.044967 4.069382 3.417613 0.977718 0.000000 3.465557 3.611309 3.661870 4.736867 2.572974 1.573948 2.990437 5.992104 5.094919 3.917578 4.000059 0.000000 3.536491 3.841504 3.333005 4.831581 2.868064 2.017223 3.128746 5.918558 4.567742 3.882311 3.726202 0.989188 0.000000 3.846929 5.125925 4.084238 3.636982 3.092545 3.735115 2.096392 3.374216 3.911397 0.982028 1.572942 4.843556 4.820714 0.000000 3.875323 3.677344 4.109534 5.211807 3.204646 2.214587 3.804355 6.608291 5.702200 4.842389 4.942001 0.961882 1.574362 5.746212 0.000000 3.776699 4.917417 3.795592 2.695436 4.340607 5.273586 3.974410 0.977901 2.999793 3.981774 4.173277 6.660638 6.507677 3.422823 7.341596 0.000000 4.412192 5.411409 4.437962 3.218288 5.140352 6.085507 4.867645 1.557056 3.610653 4.936993 5.131575 7.494019 7.346822 4.350740 8.125459 0.962386 0.000000 3.807713 4.982634 2.811760 3.740427 4.323005 4.849650 3.913761 3.045621 0.969901 3.795131 3.313463 5.704547 5.145276 3.770883 6.395388 2.885139 3.501066 0.000000 3.824697 5.053450 3.135407 3.403435 4.356830 5.049277 3.899734 2.324533 1.524493 3.729773 3.443305 6.110351 5.678501 3.473398 6.825034 1.975117 2.589272 0.971546 0.000000 3.745182 4.323691 2.876506 4.896042 3.541521 3.085285 3.557979 5.598746 3.515132 3.992133 3.472825 2.683257 1.730754 4.811725 3.192960 6.017852 6.821090 3.998487 4.738256 0.000000 3.977513 4.807763 3.079537 4.931658 3.659982 3.375054 3.395533 5.363374 3.242023 3.474000 2.783608 3.197986 2.322761 4.240483 3.883252 5.645211 6.488102 3.505725 4.247323 0.974531 0.000000 3.048249 3.618265 2.009069 4.181394 3.204337 2.932901 3.355418 4.915656 2.813671 3.991623 3.568305 2.929048 2.133357 4.710133 3.373449 5.389606 6.130355 3.463916 4.175721 0.967758 1.527588 0.000000 4.808670 6.093320 5.050037 4.087510 4.434794 5.251372 3.586333 3.126059 4.448717 2.730920 3.115033 6.504598 6.469474 1.756298 7.370764 2.769419 3.500110 4.089590 3.428730 6.279849 5.667039 6.036825 0.000000 5.382099 6.588849 5.803899 4.552536 4.946069 5.782337 4.151065 3.641939 5.332295 3.369644 3.897312 7.079998 7.149332 2.405796 7.926718 3.319014 3.903638 5.012099 4.299533 7.110062 6.529105 6.871627 0.961372 0.000000 4.441602 5.707564 4.640603 3.538656 4.378858 5.278495 3.673848 2.298867 3.943315 3.127431 3.459375 6.622929 6.552899 2.254516 7.436098 1.827905 2.524043 3.621162 2.819959 6.255494 5.709907 5.870623 0.976227 1.557647 0.000000 4.483122 5.660137 3.677297 4.936824 4.123388 4.241571 3.424924 4.762326 2.950812 2.774971 1.822724 4.565509 3.908999 3.204399 5.414463 4.730188 5.597751 2.671129 3.241931 2.860664 1.923257 3.044909 4.322114 5.232110 4.458154 0.000000 4.201473 5.422273 3.276829 4.476903 4.153189 4.445878 3.519753 4.091796 2.127496 3.016851 2.202283 4.996346 4.353970 3.242895 5.801087 3.987037 4.793283 1.700226 2.320425 3.184458 2.382968 3.069323 4.060874 5.014745 3.994131 0.992514 0.000000 5.441490 6.618412 4.597645 5.843711 5.054450 5.141402 4.307960 5.518152 3.679311 3.469786 2.496803 5.342709 4.650084 3.797573 6.187622 5.358681 6.190286 3.222971 3.788123 3.532908 2.563436 3.832105 4.749132 5.641394 4.962226 0.962012 1.575773 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7453,-1.5488,-.1696;1.7277,-2.4847,-.3321;.7598,-.6106,-1.2537;-.5511,-2.1046,-.0928;.9801,-.8169,1.1209;1.9175,-.4487,1.2249;.298,-.0708,1.3709;-2.1441,-1.5574,-.5;-.686,.3786,-1.9971;-.5813,1.0458,1.7261;-.4921,1.7967,1.1063;3.2499,.3892,1.2381;3.0967,1.0106,.4839;-1.5404,.8449,1.7913;4.0916,-.0507,1.0859;-2.9648,-1.055,-.674;-3.5547,-1.6452,-1.1534;-1.4234,1.0083,-1.9743;-2.1562,.4859,-1.6082;2.351,1.7577,-.8877;1.5701,2.307,-.6925;1.9808,.9829,-1.3341;-3.2419,.4355,1.6437;-3.7305,.0325,2.367;-3.3407,-.1519,.8702;-.2597,2.8148,-.3876;-.7894,2.2678,-1.0243;-.5536,3.7265,-.4768; 0.6372778 0.4730909 0.3883020 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.37103702e+00 4.83106722e-01 -2.67218750e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002059716 -0.001763265 0.002034241 0.003383570 0.005966995 0.005376512 -0.010000055 0.000643861 -0.002026524 0.002410215 -0.004900006 -0.005816968 -0.000885422 -0.002233058 0.002324480 0.001887258 -0.000255664 -0.003610954 0.002149908 0.004259694 0.000726890 0.002410627 0.002475119 0.001946587 0.003035795 0.004265777 0.002889119 -0.000538227 -0.002113717 0.000272651 -0.001644984 -0.000237773 -0.000359905 0.000026411 -0.001567371 0.001101976 -0.001098958 0.000724241 0.000731761 -0.000805661 -0.000945422 -0.000215216 0.000773118 0.002128805 0.002388107 -0.004204892 -0.002719324 0.000730251 0.001435262 0.000919684 -0.002831299 -0.002643980 -0.001590245 -0.000360033 0.002709588 -0.001395928 -0.002245088 -0.000459278 -0.000953257 0.003048387 -0.001154053 -0.002285632 -0.002468092 0.002074870 0.002853421 -0.003374833 -0.002866552 -0.000967006 0.001730403 0.003376153 -0.002222317 -0.000583429 0.000866580 0.002615334 -0.002600326 0.001584537 0.000311103 0.003652506 -0.000747409 0.000400533 -0.001941840 -0.003134136 -0.001414580 -0.000519361 0.010000055 0.002599111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514369159250 -936.514371969890 -0.000002810640 -936.514371976076 -0.000000006186 -936.514372001817 -0.000000025741 -936.514372002782 -0.000000000965 -936.514372002856 -0.000000000074 -936.514372003 6 9.336496357296e+02 -4.124238480644e+03 1.302476094964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT19475.500S Fri May 5 10:30:28 2023 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.955061 -0.327267 -0.437715 -0.406787 -0.902017 0.527046 0.552378 0.300065 0.275963 -0.757458 0.378685 -0.685403 0.399431 0.438902 0.281370 -0.669353 0.309932 -0.570015 0.334553 -0.543195 0.346131 0.247756 -0.636655 0.269119 0.368941 -0.771249 0.417315 0.304465 -0.00000 -24.66162 -24.66032 -24.64166 -19.17084 -19.17054 -19.15285 -19.14812 -19.14500 -19.13861 -19.13555 -19.13116 -6.87561 -1.21331 -1.17271 -1.16487 -1.07279 -1.06074 -1.04578 -1.03913 -1.03552 -1.02574 -1.01871 -1.01675 -0.60712 -0.59352 -0.58450 -0.57132 -0.56424 -0.56130 -0.55562 -0.54883 -0.54245 -0.53044 -0.51690 -0.50348 -0.45820 -0.45018 -0.44491 -0.43803 -0.42809 -0.42088 -0.41444 -0.41017 -0.40450 -0.40006 -0.39182 -0.38335 -0.38003 -0.37194 -0.36221 -0.34932 -0.34490 -0.34387 -0.33745 -0.33350 -0.32657 -0.02131 0.00055 0.01808 0.02242 0.04714 0.04902 0.06657 0.07341 0.08697 0.08854 0.09963 0.11239 0.11628 0.12547 0.12888 0.13349 0.13991 0.14434 0.15139 0.15619 0.16354 0.17087 0.17684 0.17788 0.18548 0.19599 0.19783 0.20479 0.21095 0.21566 0.21999 0.22378 0.23129 0.23402 0.23899 0.24666 0.25066 0.25871 0.26083 0.26253 0.27124 0.27622 0.28040 0.28710 0.28916 0.29619 0.30183 0.30642 0.31234 0.31669 0.32862 0.33314 0.34527 0.35164 0.36363 0.37360 0.38258 0.39251 0.40250 0.41917 0.42857 0.44257 0.45213 0.46585 0.48011 0.48963 0.49017 0.49890 0.50840 0.52462 0.52686 0.53581 0.54090 0.55590 0.55945 0.56537 0.57561 0.59055 0.59717 0.60548 0.61883 0.62385 0.63219 0.64403 0.66044 0.68220 0.70212 0.77939 0.91347 0.93185 0.94252 0.95255 0.96521 0.97321 0.97797 0.99097 0.99178 1.00267 1.00920 1.01912 1.02159 1.03793 1.04451 1.05082 1.05393 1.05899 1.06742 1.07496 1.08845 1.09829 1.11133 1.13626 1.16113 1.17321 1.22784 1.24347 1.25588 1.25890 1.26583 1.27424 1.28338 1.29405 1.30141 1.31355 1.32485 1.33087 1.34753 1.35301 1.36444 1.37808 1.38751 1.38943 1.40554 1.40864 1.42511 1.43060 1.43286 1.45109 1.46068 1.47510 1.48747 1.49546 1.50129 1.51634 1.52654 1.53462 1.55367 1.56471 1.57774 1.58533 1.59145 1.60376 1.62952 1.64859 1.67337 1.70266 1.72224 1.72879 1.74407 1.75557 1.76817 1.79343 1.83082 1.85197 1.87618 1.98330 1.98847 2.00272 2.00859 2.01232 2.02619 2.06017 2.08004 2.13150 2.16678 2.20525 2.21116 2.23782 2.26376 2.27473 2.29220 2.30232 2.32226 2.34100 2.36128 2.37112 2.38836 2.43580 2.47752 2.49159 2.50935 2.55702 2.58011 2.59418 2.63345 2.65700 2.68365 2.69135 2.71844 2.74254 2.78486 2.81853 2.85453 2.90108 3.05422 3.06320 3.08926 3.09459 3.10469 3.11177 3.11800 3.12355 3.12976 3.14497 3.16060 3.16553 3.18993 3.22320 3.26056 3.26738 3.29096 3.29658 3.29841 3.31833 3.32414 3.34622 3.36673 3.45108 3.65280 3.65620 3.67901 3.69125 3.70704 3.72797 3.73231 3.77843 3.79107 3.79931 3.80156 3.81347 3.82327 3.83467 3.86371 3.87032 3.88405 3.88675 3.89500 3.91132 3.92337 3.92629 3.93238 3.94999 3.98232 4.07760 4.23785 4.25669 4.39358 4.64659 4.66393 4.95770 4.97334 4.98634 4.99433 5.00017 5.01548 5.04638 5.08178 5.32067 5.35781 5.36603 5.38850 5.39983 5.43359 5.45688 5.54679 5.62059 5.63608 5.64545 5.64754 5.65304 5.66126 5.72321 5.79901 6.31585 6.33754 6.36855 6.40203 6.42439 6.47536 6.50760 6.64157 6.67681 14.55829 49.84843 49.86089 49.88509 49.88769 49.91020 49.92045 49.94056 49.95225 66.82982 66.83423 66.84614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983207 -0.303569 -0.472054 -0.422205 -0.847671 0.510731 0.538156 0.310113 0.270816 -0.733325 0.367178 -0.663833 0.371847 0.420250 0.283265 -0.672882 0.310698 -0.571218 0.331543 -0.540711 0.343585 0.241599 -0.657918 0.281671 0.368498 -0.751639 0.392954 0.310915 -0.00000 -1.55060133e+00 3.76334904e-01 1.06526529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9412 0.9565 0.2708 4.0647 -56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176 13.1944 -4.4593 -8.7351 6.5805 0.1390 -0.7176 -21.1762 54.2554 6.3120 -36.8424 -50.1738 17.7092 -24.1796 -21.4035 -7.8151 -5.8451 -1339.2341 -954.2625 -702.4647 75.6798 19.1024 -0.9971 -9.7776 -84.9056 9.2299 -503.6505 -352.1394 -316.2049 10.5112 41.0726 16.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.514372 6.434E-9 2.521E-5 -2.3486676,-4.0299578,6.3786254,-2.0757513,-5.4637811,5.791991 C01 [X(B1F3H16O8)] -0.1245523 -1.0422099 -1.2064931 0.000099519 -0.000058844 0.000033469 -0.000001691 0.000004165 -0.000012012 -0.000090998 0.000038729 0.000015578 0.000040144 0.000018137 0.000015940 -0.000015801 0.000006429 -0.000020298 -0.000009056 0.000017088 0.000015214 0.000028154 0.000022979 0.000010187 -0.000008661 -0.000014529 0.000004799 -0.000001621 0.000002462 -0.000004612 -0.000029573 0.000027027 0.000020598 0.000008686 -0.000017742 -0.000018188 -0.000003780 -0.000036218 -0.000017099 0.000006753 0.000000857 0.000016251 0.000013943 -0.000016600 -0.000028229 0.000008188 0.000013469 -0.000001789 -0.000047510 0.000004956 0.000034997 0.000008781 -0.000010830 -0.000016426 0.000003236 -0.000036915 0.000007440 0.000001708 0.000009052 -0.000025306 -0.000012295 0.000010747 -0.000018013 0.000017926 -0.000002625 0.000011951 0.000008098 0.000005709 -0.000000681 -0.000052110 -0.000021590 0.000022379 0.000006344 -0.000005833 0.000003539 0.000050881 0.000035685 -0.000035476 -0.000020326 -0.000004123 0.000009858 0.000003909 -0.000000592 -0.000009843 -0.000012852 0.000008949 -0.000014229 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9337;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 8h2O-BF3/ CONF31 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9336;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; Optimization 8h2O-BF3/ CONF31 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF31/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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 21 22 26 24 25 27 28 1.3665 1.4338 1.4127 1.502 1.7329 1.0125 1.0414 1.5739 1.465 0.9779 0.9699 0.9777 0.982 1.8227 0.9892 0.9619 1.7308 1.7563 0.9624 1.8279 0.9715 1.7002 0.9745 0.9678 1.9233 0.9614 0.9762 0.9925 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 25 25 19 27 27 21 22 22 24 25 25 23 21 27 28 27 28 28 110.5442 113.3767 108.8752 107.928 109.2224 106.766 134.9622 114.2165 116.9308 108.7354 112.14 116.5064 106.7629 163.7718 101.3607 119.7362 107.5844 106.7338 106.0309 126.7152 103.4849 102.1607 117.9746 115.4574 100.651 103.7165 121.791 107.7471 107.007 161.0478 95.9537 98.6257 124.4974 105.1001 121.7431 107.4457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 4 12 10 20 18 5 5 4 12 10 20 18 6 7 8 13 14 21 27 6 7 8 13 14 21 27 12 10 16 20 23 26 26 12 10 16 20 23 26 26 21 8 9 1 4 1 1 21 8 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.1956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4612 171.6401 160.9035 174.0698 161.4395 165.0595 177.8352 182.1837 189.5771 175.603 186.5129 185.9393 178.0064 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 9 9 9 19 19 19 13 13 13 22 22 22 14 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 25 25 26 26 26 26 26 26 26 26 26 26 26 26 25 25 8 8 8 6 7 6 7 6 7 17 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 23 23 11 21 28 11 21 28 11 27 28 11 27 28 16 16 -151.1349 -28.3375 88.9768 51.519 -179.908 -69.2768 59.2961 174.2669 -57.1601 137.1748 -83.2075 -66.5765 57.3834 63.4055 -172.6346 62.1981 -54.3191 -65.7217 177.7612 35.2585 -93.4796 85.2354 -38.1094 -152.3452 84.31 -65.5609 40.7432 158.9189 66.2773 -40.9627 -171.4913 81.2687 55.2545 -178.7302 -75.2126 21.2537 153.2286 34.1194 130.5857 -97.4394 -19.3152 -118.6208 120.0605 83.1353 -16.1703 -137.4891 -13.0445 -145.6022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00042 0.00107 0.00151 0.00167 0.00210 0.00281 0.00375 0.00467 0.00491 0.00554 0.00637 0.00710 0.00727 0.00758 0.00921 0.00946 0.01036 0.01135 0.01173 0.01224 0.01332 0.01443 0.01457 0.01550 0.01736 0.01763 0.01883 0.01947 0.02034 0.02178 0.02209 0.02403 0.02523 0.02734 0.02978 0.03224 0.03491 0.03694 0.04076 0.05065 0.05172 0.05469 0.06077 0.06635 0.06906 0.07180 0.07875 0.08340 0.09263 0.09569 0.09750 0.12531 0.13203 0.14417 0.18637 0.23400 0.27329 0.29598 0.31035 0.37555 0.40967 0.42346 0.44239 0.45564 0.46197 0.47704 0.47946 0.48356 0.49554 0.50454 0.51528 0.53984 0.54014 0.54075 0.54249 0.64099 0.92550 Angle between quadratic step and forces= 79.90 degrees. 1 2 3 0.00197489 0.00000471 0.00000000 0.00000888 0.00000146 0.00000146 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 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 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 2.58238 2.70954 2.66956 2.83845 3.27462 1.91335 1.96789 2.97433 2.76850 1.84797 1.83285 1.84762 1.85576 3.44445 1.86929 1.81769 3.27065 3.31892 1.81865 3.45424 1.83596 3.21296 1.84160 1.82880 3.63443 1.81673 1.84480 1.87558 1.81794 1.92936 1.97880 1.90023 1.88370 1.90629 1.86342 2.35554 1.99345 2.04083 1.89779 1.95721 2.03342 1.86336 2.85836 1.76908 2.08979 1.87770 1.86286 1.85059 2.21160 1.80615 1.78304 2.05905 2.01511 1.75669 1.81019 2.12565 1.88054 1.86762 2.81081 1.67471 1.72134 2.17289 1.83434 2.12482 1.87528 2.93557 3.20200 2.99568 2.80830 3.03809 2.81765 2.88083 3.10381 3.17971 3.30874 3.06485 3.25526 3.24525 3.10680 -2.63780 -0.49458 1.55294 0.89918 -3.13999 -1.20911 1.03491 3.04153 -0.99763 2.39415 -1.45225 -1.16198 1.00153 1.10663 -3.01304 1.08556 -0.94805 -1.14706 3.10252 0.61538 -1.63153 1.48764 -0.66513 -2.65892 1.47149 -1.14425 0.71110 2.77366 1.15676 -0.71493 -2.99309 1.41841 0.96437 -3.11943 -1.31271 0.37095 2.67434 0.59550 2.27915 -1.70064 -0.33711 -2.07032 2.09545 1.45098 -0.28223 -2.39964 -0.22767 -2.54124 -0.00000 0.00009 -0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00003 0.00003 -0.00005 0.00000 -0.00006 -0.00004 0.00002 0.00001 0.00004 0.00001 -0.00005 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00007 -0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00008 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00046 -0.00012 -0.00009 0.00045 0.00031 -0.00047 -0.00133 0.00134 0.00004 -0.00002 -0.00010 0.00007 0.00126 0.00001 0.00005 0.00044 -0.00044 0.00005 -0.00077 0.00002 -0.00021 -0.00001 0.00003 0.00043 0.00002 0.00014 -0.00002 0.00001 -0.00009 -0.00004 0.00002 0.00015 -0.00031 0.00027 -0.00320 -0.00016 -0.00016 -0.00024 0.00169 0.00087 0.00009 -0.00049 -0.00027 -0.00171 -0.00020 -0.00018 0.00105 -0.00239 -0.00005 0.00041 0.00093 0.00002 0.00018 0.00009 -0.00052 -0.00139 0.00014 -0.00180 -0.00138 -0.00169 0.00211 0.00021 0.00029 -0.00008 0.00047 0.00029 0.00139 -0.00044 -0.00032 0.00084 -0.00017 0.00004 -0.00006 -0.00252 -0.00012 -0.00004 0.00065 0.00022 -0.00404 -0.00408 -0.00422 -0.00159 -0.00227 -0.00130 -0.00198 -0.00146 -0.00214 0.00361 0.00109 -0.00015 0.00229 -0.00076 0.00168 0.00041 0.00165 0.00073 0.00197 -0.00148 -0.00387 -0.00033 0.00130 0.00244 0.00407 0.00274 0.00243 0.00202 0.00107 0.00095 -0.00126 -0.00138 0.00829 0.00706 -0.00112 -0.00278 -0.00242 -0.00066 -0.00233 -0.00197 -0.00160 0.00031 0.00034 -0.00118 0.00073 0.00075 -0.00822 -0.00669 -0.00001 0.00046 -0.00012 -0.00009 0.00045 0.00031 -0.00047 -0.00133 0.00134 0.00004 -0.00002 -0.00010 0.00007 0.00126 0.00001 0.00005 0.00044 -0.00044 0.00005 -0.00077 0.00002 -0.00021 -0.00001 0.00003 0.00043 0.00002 0.00014 -0.00002 0.00001 -0.00009 -0.00004 0.00002 0.00014 -0.00031 0.00028 -0.00320 -0.00016 -0.00016 -0.00024 0.00169 0.00086 0.00009 -0.00049 -0.00027 -0.00171 -0.00020 -0.00018 0.00105 -0.00239 -0.00005 0.00041 0.00093 0.00002 0.00018 0.00009 -0.00051 -0.00139 0.00014 -0.00180 -0.00138 -0.00169 0.00211 0.00021 0.00029 -0.00007 0.00047 0.00029 0.00139 -0.00044 -0.00032 0.00084 -0.00017 0.00004 -0.00006 -0.00252 -0.00012 -0.00005 0.00065 0.00022 -0.00404 -0.00407 -0.00422 -0.00159 -0.00226 -0.00130 -0.00198 -0.00146 -0.00214 0.00361 0.00109 -0.00015 0.00230 -0.00076 0.00168 0.00041 0.00165 0.00073 0.00197 -0.00148 -0.00387 -0.00033 0.00130 0.00245 0.00407 0.00274 0.00244 0.00202 0.00107 0.00095 -0.00126 -0.00138 0.00829 0.00706 -0.00112 -0.00278 -0.00242 -0.00066 -0.00233 -0.00197 -0.00160 0.00031 0.00034 -0.00118 0.00073 0.00075 -0.00822 -0.00668 2.58237 2.71000 2.66944 2.83836 3.27508 1.91366 1.96742 2.97300 2.76984 1.84800 1.83282 1.84752 1.85583 3.44571 1.86930 1.81775 3.27109 3.31848 1.81869 3.45347 1.83597 3.21275 1.84158 1.82883 3.63486 1.81675 1.84494 1.87556 1.81795 1.92927 1.97875 1.90025 1.88384 1.90598 1.86369 2.35234 1.99329 2.04067 1.89755 1.95890 2.03428 1.86345 2.85787 1.76880 2.08808 1.87750 1.86267 1.85164 2.20921 1.80610 1.78345 2.05997 2.01514 1.75687 1.81028 2.12514 1.87915 1.86777 2.80901 1.67333 1.71965 2.17500 1.83455 2.12511 1.87521 2.93604 3.20229 2.99708 2.80786 3.03777 2.81849 2.88066 3.10385 3.17964 3.30623 3.06473 3.25522 3.24591 3.10702 -2.64184 -0.49866 1.54872 0.89759 3.14093 -1.21041 1.03293 3.04007 -0.99977 2.39776 -1.45116 -1.16213 1.00383 1.10587 -3.01136 1.08597 -0.94640 -1.14633 3.10449 0.61390 -1.63540 1.48731 -0.66383 -2.65648 1.47556 -1.14151 0.71354 2.77568 1.15782 -0.71398 -2.99435 1.41703 0.97267 -3.11237 -1.31383 0.36816 2.67192 0.59483 2.27682 -1.70261 -0.33871 -2.07001 2.09579 1.44980 -0.28149 -2.39888 -0.23589 -2.54792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.006882 0.001976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.563688e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.6283100643 28 28 28 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) -0.0299321167 0.000000 1.366537 0.000000 1.433828 2.301846 0.000000 1.412668 2.322708 2.301845 0.000000 1.502044 2.334872 2.393770 2.340074 0.000000 2.128128 2.570151 2.740488 3.251576 1.012500 0.000000 2.181157 3.281916 2.719025 2.645679 1.041363 1.669408 0.000000 2.908274 3.984861 3.146004 1.732856 3.596737 4.549894 3.416730 0.000000 3.017175 4.098354 1.903001 3.132217 3.731950 4.224260 3.537453 2.848757 0.000000 3.476424 4.693864 3.663539 3.637909 2.504839 2.954489 1.465028 3.764910 3.783958 0.000000 3.788327 5.032577 3.596105 4.081878 2.999782 3.295745 2.044967 4.069382 3.417613 0.977718 0.000000 3.465557 3.611309 3.661870 4.736867 2.572974 1.573948 2.990437 5.992104 5.094919 3.917578 4.000059 0.000000 3.536491 3.841504 3.333005 4.831581 2.868064 2.017223 3.128746 5.918558 4.567742 3.882311 3.726202 0.989188 0.000000 3.846929 5.125925 4.084238 3.636982 3.092545 3.735115 2.096392 3.374216 3.911397 0.982028 1.572942 4.843556 4.820714 0.000000 3.875323 3.677344 4.109534 5.211807 3.204646 2.214587 3.804355 6.608291 5.702200 4.842389 4.942001 0.961882 1.574362 5.746212 0.000000 3.776699 4.917417 3.795592 2.695436 4.340607 5.273586 3.974410 0.977901 2.999793 3.981774 4.173277 6.660638 6.507677 3.422823 7.341596 0.000000 4.412192 5.411409 4.437962 3.218288 5.140352 6.085507 4.867645 1.557056 3.610653 4.936993 5.131575 7.494019 7.346822 4.350740 8.125459 0.962386 0.000000 3.807713 4.982634 2.811760 3.740427 4.323005 4.849650 3.913761 3.045621 0.969901 3.795131 3.313463 5.704547 5.145276 3.770883 6.395388 2.885139 3.501066 0.000000 3.824697 5.053450 3.135407 3.403435 4.356830 5.049277 3.899734 2.324533 1.524493 3.729773 3.443305 6.110351 5.678501 3.473398 6.825034 1.975117 2.589272 0.971546 0.000000 3.745182 4.323691 2.876506 4.896042 3.541521 3.085285 3.557979 5.598746 3.515132 3.992133 3.472825 2.683257 1.730754 4.811725 3.192960 6.017852 6.821090 3.998487 4.738256 0.000000 3.977513 4.807763 3.079537 4.931658 3.659982 3.375054 3.395533 5.363374 3.242023 3.474000 2.783608 3.197986 2.322761 4.240483 3.883252 5.645211 6.488102 3.505725 4.247323 0.974531 0.000000 3.048249 3.618265 2.009069 4.181394 3.204337 2.932901 3.355418 4.915656 2.813671 3.991623 3.568305 2.929048 2.133357 4.710133 3.373449 5.389606 6.130355 3.463916 4.175721 0.967758 1.527588 0.000000 4.808670 6.093320 5.050037 4.087510 4.434794 5.251372 3.586333 3.126059 4.448717 2.730920 3.115033 6.504598 6.469474 1.756298 7.370764 2.769419 3.500110 4.089590 3.428730 6.279849 5.667039 6.036825 0.000000 5.382099 6.588849 5.803899 4.552536 4.946069 5.782337 4.151065 3.641939 5.332295 3.369644 3.897312 7.079998 7.149332 2.405796 7.926718 3.319014 3.903638 5.012099 4.299533 7.110062 6.529105 6.871627 0.961372 0.000000 4.441602 5.707564 4.640603 3.538656 4.378858 5.278495 3.673848 2.298867 3.943315 3.127431 3.459375 6.622929 6.552899 2.254516 7.436098 1.827905 2.524043 3.621162 2.819959 6.255494 5.709907 5.870623 0.976227 1.557647 0.000000 4.483122 5.660137 3.677297 4.936824 4.123388 4.241571 3.424924 4.762326 2.950812 2.774971 1.822724 4.565509 3.908999 3.204399 5.414463 4.730188 5.597751 2.671129 3.241931 2.860664 1.923257 3.044909 4.322114 5.232110 4.458154 0.000000 4.201473 5.422273 3.276829 4.476903 4.153189 4.445878 3.519753 4.091796 2.127496 3.016851 2.202283 4.996346 4.353970 3.242895 5.801087 3.987037 4.793283 1.700226 2.320425 3.184458 2.382968 3.069323 4.060874 5.014745 3.994131 0.992514 0.000000 5.441490 6.618412 4.597645 5.843711 5.054450 5.141402 4.307960 5.518152 3.679311 3.469786 2.496803 5.342709 4.650084 3.797573 6.187622 5.358681 6.190286 3.222971 3.788123 3.532908 2.563436 3.832105 4.749132 5.641394 4.962226 0.962012 1.575773 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7453,-1.5488,-.1696;1.7277,-2.4847,-.3321;.7598,-.6106,-1.2537;-.5511,-2.1046,-.0928;.9801,-.8169,1.1209;1.9175,-.4487,1.2249;.298,-.0708,1.3709;-2.1441,-1.5574,-.5;-.686,.3786,-1.9971;-.5813,1.0458,1.7261;-.4921,1.7967,1.1063;3.2499,.3892,1.2381;3.0967,1.0106,.4839;-1.5404,.8449,1.7913;4.0916,-.0507,1.0859;-2.9648,-1.055,-.674;-3.5547,-1.6452,-1.1534;-1.4234,1.0083,-1.9743;-2.1562,.4859,-1.6082;2.351,1.7577,-.8877;1.5701,2.307,-.6925;1.9808,.9829,-1.3341;-3.2419,.4355,1.6437;-3.7305,.0325,2.367;-3.3407,-.1519,.8702;-.2597,2.8148,-.3876;-.7894,2.2678,-1.0243;-.5536,3.7265,-.4768; 0.6372778 0.4730909 0.3883020 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372002809 -936.514372003 1 9.336496406984e+02 -4.124238482457e+03 1.302476091809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.31% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.09D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.25D+00 1.98D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.46D-02 1.82D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.08D-04 1.28D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-07 3.59D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.36D-10 6.94D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 9.78D-14 2.39D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.89D-17 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 491 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.440 0.383 83.590 0.762 -0.004 76.725 104.635 -0.695 99.855 0.302 0.257 92.443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7533.200S Fri May 5 10:46:10 2023 -24.66162 -24.66032 -24.64166 -19.17084 -19.17054 -19.15285 -19.14812 -19.14500 -19.13861 -19.13555 -19.13116 -6.87562 -1.21331 -1.17271 -1.16487 -1.07279 -1.06074 -1.04578 -1.03913 -1.03552 -1.02574 -1.01871 -1.01675 -0.60712 -0.59352 -0.58450 -0.57132 -0.56424 -0.56130 -0.55562 -0.54883 -0.54245 -0.53044 -0.51690 -0.50348 -0.45820 -0.45018 -0.44491 -0.43803 -0.42809 -0.42088 -0.41444 -0.41017 -0.40450 -0.40006 -0.39182 -0.38335 -0.38003 -0.37194 -0.36221 -0.34932 -0.34490 -0.34387 -0.33745 -0.33350 -0.32657 -0.02131 0.00055 0.01808 0.02242 0.04714 0.04902 0.06657 0.07341 0.08697 0.08854 0.09963 0.11239 0.11628 0.12547 0.12888 0.13349 0.13991 0.14434 0.15139 0.15619 0.16354 0.17087 0.17684 0.17788 0.18548 0.19599 0.19783 0.20479 0.21095 0.21566 0.21999 0.22378 0.23129 0.23402 0.23899 0.24666 0.25066 0.25871 0.26083 0.26253 0.27124 0.27622 0.28040 0.28710 0.28916 0.29619 0.30183 0.30642 0.31234 0.31669 0.32862 0.33314 0.34527 0.35164 0.36363 0.37360 0.38258 0.39251 0.40250 0.41917 0.42857 0.44257 0.45213 0.46585 0.48011 0.48963 0.49017 0.49890 0.50840 0.52462 0.52686 0.53581 0.54090 0.55590 0.55945 0.56537 0.57561 0.59055 0.59717 0.60548 0.61883 0.62385 0.63219 0.64403 0.66044 0.68220 0.70212 0.77939 0.91347 0.93185 0.94252 0.95255 0.96521 0.97321 0.97797 0.99097 0.99178 1.00267 1.00920 1.01912 1.02159 1.03793 1.04451 1.05082 1.05393 1.05899 1.06742 1.07496 1.08845 1.09829 1.11133 1.13626 1.16113 1.17321 1.22784 1.24347 1.25588 1.25890 1.26583 1.27424 1.28338 1.29405 1.30141 1.31355 1.32485 1.33087 1.34753 1.35301 1.36444 1.37808 1.38751 1.38943 1.40554 1.40864 1.42511 1.43060 1.43285 1.45109 1.46068 1.47510 1.48747 1.49546 1.50129 1.51634 1.52654 1.53462 1.55367 1.56471 1.57774 1.58533 1.59145 1.60376 1.62952 1.64859 1.67337 1.70266 1.72224 1.72879 1.74407 1.75557 1.76817 1.79343 1.83082 1.85197 1.87618 1.98330 1.98847 2.00272 2.00859 2.01232 2.02619 2.06017 2.08004 2.13150 2.16678 2.20525 2.21116 2.23782 2.26376 2.27473 2.29220 2.30232 2.32226 2.34100 2.36128 2.37112 2.38836 2.43580 2.47752 2.49159 2.50935 2.55702 2.58011 2.59418 2.63345 2.65700 2.68365 2.69135 2.71844 2.74254 2.78486 2.81853 2.85453 2.90108 3.05422 3.06320 3.08926 3.09459 3.10469 3.11177 3.11800 3.12355 3.12976 3.14497 3.16060 3.16553 3.18993 3.22320 3.26056 3.26738 3.29096 3.29658 3.29841 3.31833 3.32414 3.34622 3.36673 3.45108 3.65280 3.65620 3.67901 3.69125 3.70704 3.72797 3.73231 3.77843 3.79107 3.79931 3.80156 3.81347 3.82327 3.83467 3.86371 3.87032 3.88405 3.88675 3.89500 3.91132 3.92337 3.92629 3.93238 3.94999 3.98232 4.07760 4.23785 4.25669 4.39358 4.64659 4.66393 4.95770 4.97334 4.98634 4.99433 5.00017 5.01548 5.04638 5.08178 5.32067 5.35781 5.36603 5.38850 5.39983 5.43359 5.45688 5.54679 5.62059 5.63608 5.64545 5.64754 5.65304 5.66126 5.72321 5.79901 6.31585 6.33754 6.36855 6.40203 6.42439 6.47536 6.50760 6.64157 6.67681 14.55829 49.84843 49.86089 49.88509 49.88769 49.91020 49.92045 49.94056 49.95225 66.82982 66.83423 66.84614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983206 -0.303569 -0.472054 -0.422205 -0.847670 0.510731 0.538156 0.310113 0.270816 -0.733326 0.367178 -0.663833 0.371847 0.420250 0.283265 -0.672883 0.310699 -0.571218 0.331543 -0.540711 0.343585 0.241599 -0.657918 0.281671 0.368498 -0.751639 0.392954 0.310915 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.983206 -0.303569 -0.472054 -0.422205 0.201217 0.054102 -0.008721 -0.052071 0.031141 0.044473 -0.007748 -0.047770 -0.00000 -1.55060058e+00 3.76334994e-01 1.06526888e-01 9.24396511e+01 3.82960191e-01 8.35899385e+01 7.62146505e-01 -3.56632884e-03 7.67249848e+01 -4.8491 -2.6967 -0.0010 -0.0004 0.0007 3.7896 40.7383 45.5765 52.4809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7375 45.5754 52.4801 58.9149 67.2675 71.0623 72.4916 97.8511 101.6905 133.4465 155.6765 173.4331 179.0554 185.6710 196.9304 225.0668 239.3409 244.2125 252.3984 275.6882 289.8711 305.3726 308.6453 320.7097 340.9578 359.9272 373.5666 399.8421 404.2913 428.2760 437.2717 471.1597 485.8995 497.8182 506.9344 523.3390 568.3223 573.6928 652.5603 667.6706 706.3366 724.3777 738.7714 758.8606 799.0785 878.0215 900.3497 935.1395 985.9526 993.2180 1078.7444 1134.5053 1231.8874 1303.9338 1626.6514 1647.3808 1648.4416 1650.5895 1692.9219 1698.2674 1716.7031 1767.1192 2438.4177 2930.6177 3278.0648 3358.2597 3474.6413 3563.8656 3575.2425 3610.8211 3648.4865 3696.8195 3754.2854 3788.5655 3878.3918 3878.6199 3879.8966 3889.6547 7.0354 5.7209 6.4369 6.1010 7.0278 5.8893 5.9576 8.2567 7.3467 6.9632 6.8645 5.0164 4.9333 6.0582 5.4664 3.5633 1.3880 5.8081 5.7577 4.9230 3.8683 3.8709 1.1980 1.2016 1.4009 6.1620 1.1170 2.0254 1.4133 1.1612 1.1192 1.1275 1.5489 2.9632 5.8416 5.7279 1.0884 1.0673 1.0822 1.0739 1.0925 1.1030 8.1598 1.0588 1.0760 1.0666 1.0641 6.5218 1.1534 4.5637 1.2811 2.0203 1.1169 1.4792 1.0794 1.0733 1.0754 1.0720 1.0762 1.0733 1.0719 1.0629 1.1045 1.0685 1.0664 1.0643 1.0614 1.0614 1.0682 1.0605 1.0578 1.0491 1.0774 1.0703 1.0685 1.0673 1.0672 1.0699 0.0069 0.0070 0.0104 0.0125 0.0187 0.0175 0.0184 0.0466 0.0448 0.0731 0.0980 0.0889 0.0932 0.1231 0.1249 0.1063 0.0468 0.2041 0.2161 0.2205 0.1915 0.2127 0.0672 0.0728 0.0960 0.4703 0.0918 0.1908 0.1361 0.1255 0.1261 0.1475 0.2155 0.4327 0.8845 0.9243 0.2071 0.2070 0.2715 0.2821 0.3211 0.3410 2.6239 0.3592 0.4048 0.4844 0.5082 3.3602 0.6606 2.6525 0.8784 1.5321 0.9986 1.4818 1.6828 1.7162 1.7218 1.7208 1.8173 1.8238 1.8611 1.9556 3.8694 5.4070 6.7516 7.0723 7.5498 7.9426 8.0448 8.1463 8.2964 8.4477 8.9469 9.0511 9.4694 9.4604 9.4649 9.5369 1.2984 2.1325 2.1015 0.8548 1.4352 3.1648 2.9931 0.0602 5.9777 7.3437 1.9783 9.4241 3.6205 6.9764 38.2270 49.0085 95.5318 13.8252 16.7150 16.4017 17.4992 15.2684 19.2762 150.4591 91.9963 21.6040 31.4933 14.8862 32.7174 56.7812 13.5651 17.8412 119.6285 64.2718 8.1118 39.4516 64.3893 9.8258 156.4390 187.0115 269.8387 195.4041 11.7595 115.3716 59.1452 221.1789 150.4088 253.2588 87.9179 424.8981 110.8422 278.5092 276.4144 137.4020 132.3590 89.1853 5.4019 59.0893 114.0463 12.1608 47.4214 80.2405 2452.7388 1414.2801 885.5519 844.2844 602.6431 488.9060 853.6713 460.2214 328.1961 239.3455 397.6507 241.1896 124.1524 74.4301 68.4290 90.2192 0.03 -0.00 -0.11 0.08 0.04 -0.06 0.07 0.03 -0.07 0.05 -0.06 -0.22 -0.08 -0.04 -0.06 -0.08 -0.07 0.04 -0.07 -0.00 -0.11 -0.02 0.03 0.16 -0.03 -0.10 -0.07 0.00 0.05 -0.13 -0.02 0.03 -0.16 -0.10 -0.05 0.22 -0.05 -0.02 0.23 -0.00 0.11 0.01 -0.08 -0.02 0.27 -0.03 0.04 0.25 -0.08 0.05 0.29 -0.04 -0.12 -0.06 -0.00 -0.10 0.05 0.05 -0.00 0.18 0.03 0.00 0.07 0.10 0.01 0.11 -0.01 0.10 0.21 0.07 0.09 0.26 -0.02 0.07 0.24 -0.03 -0.02 -0.18 -0.01 -0.06 -0.16 -0.05 -0.03 -0.24 0.03 -0.02 -0.02 0.12 0.09 -0.07 -0.08 0.02 0.01 0.09 -0.15 -0.01 -0.01 -0.04 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 0.06 -0.12 0.09 -0.10 0.03 0.11 -0.01 -0.03 0.02 0.06 -0.01 0.06 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.03 0.04 -0.04 -0.03 -0.08 -0.04 0.04 -0.15 0.09 0.06 -0.18 0.10 -0.11 0.03 0.16 -0.09 0.00 0.16 -0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.03 -0.02 -0.01 -0.07 0.29 -0.24 -0.30 0.58 -0.23 -0.04 0.12 -0.11 0.04 0.02 0.07 -0.03 0.03 0.12 0.04 0.03 0.10 0.05 -0.04 -0.04 -0.09 -0.18 -0.00 0.21 -0.05 -0.04 -0.04 0.14 -0.07 0.09 -0.06 -0.03 0.06 0.01 -0.06 0.05 -0.12 0.02 -0.11 0.03 0.06 0.10 -0.14 0.08 0.02 -0.14 0.07 0.03 -0.12 0.10 -0.03 0.18 -0.03 -0.06 0.17 -0.03 0.01 -0.10 0.07 0.06 0.33 0.06 -0.11 0.03 0.05 -0.12 0.01 0.07 0.10 -0.15 0.05 0.07 -0.14 0.01 -0.03 0.16 -0.02 -0.09 0.07 0.00 0.05 0.14 -0.06 -0.06 0.20 -0.05 -0.23 0.37 -0.08 -0.10 0.16 -0.02 -0.07 -0.10 0.10 -0.02 -0.13 0.09 -0.16 -0.12 0.12 0.00 -0.01 0.03 -0.04 -0.03 -0.04 -0.02 0.03 0.06 -0.01 0.03 0.08 0.08 -0.05 0.04 0.11 -0.11 0.02 0.13 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.10 0.15 0.03 -0.03 0.07 0.00 -0.08 0.16 -0.17 -0.03 0.04 -0.03 0.11 0.15 -0.00 -0.01 0.11 -0.18 -0.27 0.02 -0.00 -0.05 -0.00 -0.04 0.02 -0.04 -0.05 -0.15 -0.02 -0.07 -0.15 -0.17 0.09 0.25 -0.15 0.12 0.20 -0.18 0.10 0.23 0.14 0.10 -0.09 0.05 0.18 -0.10 0.10 0.09 -0.08 -0.25 0.04 -0.07 -0.17 -0.01 -0.09 -0.36 0.00 -0.03 0.02 -0.12 0.01 0.07 -0.05 -0.01 -0.08 -0.12 0.01 0.05 -0.20 0.05 0.00 -0.09 0.00 -0.02 -0.03 -0.02 -0.02 -0.11 -0.00 0.20 0.20 0.07 0.11 0.14 -0.21 -0.01 -0.09 -0.00 -0.02 -0.08 0.01 -0.12 0.13 -0.01 -0.15 0.08 -0.04 -0.01 -0.03 0.09 -0.05 0.23 0.07 0.24 0.25 0.03 0.24 0.28 -0.01 0.11 0.14 -0.19 0.16 0.13 -0.10 -0.17 -0.02 -0.06 -0.16 -0.01 -0.04 -0.18 -0.05 -0.01 -0.05 0.10 0.10 -0.07 0.03 0.05 0.03 0.15 0.06 -0.08 0.02 0.07 -0.02 0.07 -0.03 -0.10 0.03 0.14 -0.03 0.02 0.00 -0.06 0.03 -0.18 -0.13 0.11 0.08 -0.03 0.03 0.08 0.07 -0.08 0.04 0.06 -0.05 0.04 0.08 -0.07 0.09 -0.01 -0.00 -0.03 -0.13 0.00 -0.14 0.13 -0.06 0.07 0.14 -0.12 0.01 -0.07 0.20 0.20 -0.03 0.10 0.10 0.12 -0.06 0.04 0.09 0.41 0.48 -0.02 -0.02 -0.04 -0.03 -0.06 0.02 -0.13 0.00 -0.14 -0.11 -0.00 -0.12 0.10 -0.07 -0.03 0.06 -0.10 -0.07 0.13 -0.10 -0.00 0.13 0.01 -0.04 0.06 0.07 -0.06 0.08 0.02 -0.04 0.06 -0.18 -0.05 -0.00 -0.13 -0.05 0.07 -0.17 0.02 -0.02 -0.09 -0.03 -0.05 -0.12 0.00 -0.01 -0.12 -0.06 -0.04 -0.05 -0.01 -0.01 -0.04 -0.06 -0.01 -0.05 -0.03 0.04 0.02 -0.11 -0.03 -0.12 -0.09 0.00 0.05 0.20 0.14 0.09 -0.11 0.15 0.14 -0.05 -0.12 0.14 0.13 -0.13 0.11 0.10 0.14 0.09 -0.14 0.01 0.33 0.28 -0.02 -0.09 -0.05 -0.06 -0.04 -0.06 0.01 0.06 0.22 -0.01 0.05 0.15 -0.11 -0.01 0.04 -0.08 0.07 -0.03 -0.12 -0.01 0.07 0.20 -0.05 -0.06 0.29 -0.06 -0.01 0.14 -0.07 -0.04 0.02 0.24 -0.03 -0.02 0.20 0.05 0.02 0.24 -0.04 -0.02 -0.06 0.09 -0.02 -0.03 -0.05 0.02 0.16 0.28 -0.01 -0.07 -0.04 -0.04 -0.26 0.22 -0.06 -0.15 0.10 -0.01 -0.19 0.09 -0.03 -0.02 -0.00 0.05 -0.02 0.18 0.01 -0.06 -0.17 0.07 -0.07 -0.17 -0.15 -0.04 -0.17 -0.17 0.04 -0.10 -0.00 0.01 -0.14 -0.14 0.01 -0.22 -0.03 -0.01 0.02 -0.03 0.00 0.01 0.05 -0.01 0.03 0.01 0.04 0.02 0.10 0.27 -0.09 0.08 0.24 -0.10 0.13 0.28 -0.14 0.00 -0.03 0.02 0.12 -0.09 0.07 -0.02 -0.04 0.03 0.08 0.10 -0.12 0.05 0.09 -0.09 0.00 0.09 -0.05 -0.04 0.01 0.00 0.04 0.08 0.12 0.04 0.02 0.01 -0.01 -0.08 -0.19 -0.20 0.00 0.03 -0.19 -0.02 0.04 -0.13 0.07 0.07 -0.02 -0.08 -0.13 0.06 -0.07 -0.04 0.14 0.18 0.30 0.14 0.11 0.21 -0.19 -0.06 -0.07 -0.16 -0.06 -0.08 0.14 0.15 0.23 -0.23 -0.14 -0.10 0.01 -0.01 -0.07 -0.10 0.02 0.02 0.05 -0.08 -0.05 0.04 -0.10 -0.11 -0.03 0.03 -0.10 -0.05 -0.01 -0.06 -0.01 0.03 -0.12 0.25 0.02 -0.03 0.14 0.06 -0.08 0.25 0.05 -0.05 -0.07 -0.11 0.08 -0.03 -0.14 0.07 -0.09 -0.12 0.03 -0.09 -0.04 -0.05 -0.06 -0.02 -0.03 -0.20 -0.14 -0.12 -0.05 -0.12 0.13 -0.03 0.08 -0.12 -0.03 0.06 -0.13 -0.03 0.04 -0.06 0.05 -0.06 0.06 0.05 -0.09 0.02 -0.02 0.05 0.09 -0.02 0.04 0.08 0.00 0.00 -0.02 0.05 0.12 0.07 -0.02 0.04 0.06 -0.02 -0.02 -0.06 0.06 -0.04 0.03 0.05 -0.04 0.04 0.09 -0.05 -0.02 0.06 0.00 -0.02 0.15 0.38 0.15 0.01 0.17 0.17 0.37 0.46 -0.18 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.04 -0.02 -0.01 0.12 -0.08 -0.03 0.14 -0.13 -0.02 0.12 -0.09 -0.12 -0.04 0.04 0.00 0.02 0.13 -0.16 -0.14 0.08 0.01 -0.00 -0.01 0.06 0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 0.02 0.01 -0.18 -0.09 0.02 0.38 -0.26 0.34 -0.01 -0.00 -0.01 -0.01 0.02 0.02 -0.02 0.02 -0.00 -0.05 -0.03 -0.04 -0.01 -0.01 -0.02 -0.01 0.03 -0.00 -0.16 -0.07 0.04 -0.20 -0.06 0.08 0.45 -0.16 -0.01 0.25 0.01 -0.19 -0.13 -0.13 0.01 -0.06 -0.04 0.02 -0.20 -0.11 0.04 -0.01 0.01 0.02 0.03 -0.01 0.04 -0.05 0.02 0.02 0.02 0.06 0.04 0.16 -0.01 -0.02 -0.01 0.04 -0.05 0.02 0.01 0.00 0.04 0.04 -0.06 -0.02 0.02 0.02 0.02 -0.00 0.02 0.04 -0.02 0.01 0.04 0.01 -0.01 0.05 -0.03 0.02 -0.00 0.09 -0.12 -0.03 -0.14 0.18 0.03 0.04 0.04 0.03 0.02 0.01 -0.03 0.01 -0.04 -0.11 0.03 -0.01 0.03 0.06 0.05 -0.03 0.04 -0.13 0.07 0.19 -0.20 0.10 0.31 -0.38 -0.05 -0.16 0.26 -0.02 -0.19 0.28 -0.12 -0.02 0.08 -0.18 -0.08 0.03 -0.03 -0.02 0.01 -0.08 0.02 0.05 -0.04 -0.09 0.01 -0.07 0.10 -0.01 0.08 -0.12 -0.15 0.00 -0.22 -0.02 0.13 -0.12 -0.31 0.03 -0.01 -0.01 0.01 -0.05 -0.00 0.07 -0.00 0.01 0.02 0.03 -0.02 0.06 -0.04 0.02 0.06 0.02 -0.02 0.07 -0.10 0.06 -0.02 -0.05 0.03 -0.07 0.06 -0.18 -0.00 0.02 0.20 0.03 0.02 0.22 -0.06 0.03 -0.09 -0.18 0.06 -0.06 -0.01 0.03 0.13 -0.05 0.07 -0.20 -0.06 -0.11 0.06 -0.05 -0.17 0.12 -0.04 0.10 -0.14 -0.04 0.14 -0.10 -0.19 -0.02 0.13 -0.22 -0.03 0.09 -0.15 -0.03 0.10 -0.08 -0.03 0.00 -0.17 0.04 -0.02 -0.04 -0.07 0.02 0.24 0.06 -0.13 0.16 0.10 -0.08 0.44 0.10 -0.26 -0.04 0.09 -0.00 -0.16 -0.02 -0.05 0.03 0.09 -0.01 -0.08 0.15 -0.00 -0.05 0.04 -0.01 -0.04 0.04 0.00 -0.08 0.05 -0.01 0.40 0.04 0.21 0.09 0.00 -0.05 -0.07 -0.03 -0.05 -0.05 -0.02 -0.04 -0.11 -0.04 -0.04 -0.12 -0.04 -0.04 -0.07 -0.04 -0.08 -0.12 -0.06 -0.05 0.35 -0.03 0.21 0.39 -0.06 0.21 0.05 -0.05 0.06 0.14 -0.10 0.17 -0.08 -0.05 0.03 -0.08 -0.05 0.03 -0.09 -0.05 0.02 0.09 -0.07 -0.13 0.03 0.02 -0.13 0.20 -0.16 -0.08 0.04 -0.06 -0.00 0.04 -0.08 0.01 0.05 -0.06 -0.03 -0.00 -0.02 -0.04 -0.07 -0.07 -0.12 0.02 0.02 0.01 -0.00 0.01 0.02 0.05 -0.04 -0.01 0.05 -0.03 -0.01 0.09 -0.07 0.04 0.14 -0.05 0.03 0.08 0.00 0.00 0.05 0.13 0.22 -0.01 0.11 0.20 -0.01 -0.05 0.05 0.08 -0.07 0.02 0.07 0.12 0.25 0.04 -0.00 0.23 0.14 -0.06 -0.03 0.20 -0.06 -0.10 0.02 -0.07 0.01 0.08 -0.13 0.04 0.14 -0.05 -0.09 0.21 0.06 -0.13 0.05 -0.03 -0.05 -0.20 -0.02 0.05 -0.39 -0.01 -0.07 -0.06 -0.01 0.03 -0.15 0.22 -0.09 -0.10 0.11 -0.03 -0.26 0.17 -0.18 -0.00 -0.01 0.00 0.04 0.03 0.02 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.05 -0.09 0.13 0.08 -0.02 -0.06 0.09 -0.07 -0.13 0.10 -0.12 -0.10 0.14 0.05 0.01 0.03 0.05 0.00 0.03 -0.06 -0.20 0.08 0.03 -0.02 -0.00 -0.07 0.18 0.11 -0.08 0.25 0.02 -0.01 -0.04 0.02 -0.02 0.02 0.10 0.03 0.01 -0.03 0.03 0.02 -0.05 0.03 0.00 -0.02 0.14 -0.13 -0.12 -0.50 0.43 -0.24 -0.00 -0.16 -0.09 -0.02 0.11 -0.12 -0.01 0.06 -0.08 -0.01 0.10 -0.22 0.02 -0.00 -0.00 0.02 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.02 -0.01 -0.00 0.02 0.02 -0.00 0.00 -0.04 0.02 -0.02 0.03 0.01 -0.03 -0.04 0.02 -0.04 -0.03 0.06 0.06 -0.00 0.11 -0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.06 0.00 -0.10 -0.03 -0.03 0.02 -0.01 0.05 0.04 -0.11 0.03 0.18 -0.03 -0.04 -0.01 -0.05 -0.03 -0.05 0.02 -0.01 0.00 0.03 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.04 -0.08 0.68 -0.60 0.04 0.10 0.13 -0.17 -0.01 0.04 -0.01 -0.01 0.02 0.02 -0.02 0.04 -0.04 -0.06 -0.05 -0.02 -0.07 -0.05 0.02 -0.04 0.05 0.09 -0.03 -0.13 -0.18 -0.06 -0.03 0.03 -0.05 -0.12 0.02 0.03 0.08 -0.00 -0.03 -0.00 0.06 0.02 -0.01 -0.02 0.07 0.17 0.01 0.09 0.14 -0.05 0.30 0.13 0.02 0.21 0.11 0.03 0.07 0.16 -0.06 0.39 0.31 0.04 0.00 0.07 0.14 -0.08 0.15 0.14 0.03 -0.00 0.01 0.04 0.02 0.06 -0.07 0.00 -0.01 -0.08 -0.03 0.00 -0.05 -0.06 0.09 -0.14 -0.09 -0.13 0.12 -0.37 -0.11 0.00 -0.08 -0.17 0.02 -0.08 0.03 0.03 -0.08 0.02 0.05 -0.07 0.02 -0.07 0.01 -0.01 -0.08 -0.00 0.04 -0.04 0.04 0.04 -0.05 -0.05 -0.11 -0.09 0.02 0.01 -0.11 -0.01 0.03 -0.13 -0.00 0.05 0.10 -0.15 -0.16 0.04 0.00 -0.03 -0.18 -0.19 0.08 -0.11 -0.11 0.20 0.22 0.08 0.05 0.17 0.07 0.06 -0.20 -0.13 0.03 0.18 0.04 -0.07 0.12 -0.13 -0.13 0.08 -0.10 -0.13 -0.00 -0.06 -0.00 0.04 -0.14 -0.03 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.04 -0.03 0.05 0.13 0.17 0.15 0.35 0.01 0.21 0.12 0.18 0.14 0.05 0.11 -0.07 0.02 0.08 -0.02 0.15 0.12 -0.23 0.02 0.02 -0.01 0.03 0.02 -0.02 0.02 -0.02 -0.03 0.00 0.07 0.04 -0.00 -0.03 0.02 -0.01 -0.08 0.11 0.00 -0.02 0.02 0.02 0.02 0.01 0.04 0.09 0.10 0.04 -0.03 0.02 0.05 -0.04 0.00 0.06 -0.15 0.26 0.05 -0.11 0.31 0.04 -0.01 0.01 -0.08 -0.34 -0.00 -0.01 -0.03 0.02 -0.01 -0.09 0.10 0.06 0.12 0.05 0.00 0.14 -0.04 -0.19 0.16 -0.24 -0.36 -0.09 -0.23 0.07 0.10 -0.34 -0.04 0.00 -0.01 0.06 -0.10 0.00 -0.00 0.01 -0.02 -0.00 -0.08 -0.08 -0.07 -0.05 -0.07 0.21 -0.03 -0.18 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.01 -0.03 0.01 -0.01 0.02 0.02 -0.01 -0.04 0.08 0.17 0.28 -0.04 -0.02 0.04 -0.09 -0.04 0.02 -0.01 0.04 -0.09 -0.02 0.03 -0.10 -0.04 -0.04 0.07 0.08 0.17 0.04 -0.01 -0.04 0.00 -0.11 -0.16 0.27 0.12 0.23 0.12 -0.02 0.28 -0.09 0.09 -0.07 0.08 -0.06 -0.25 0.03 0.31 -0.07 -0.10 0.02 0.03 0.00 0.10 -0.09 -0.01 0.09 0.04 -0.02 -0.18 -0.12 -0.16 -0.21 -0.13 -0.14 0.07 -0.07 -0.36 -0.04 0.05 0.01 0.02 0.10 0.16 -0.10 -0.02 -0.07 -0.07 0.07 -0.08 0.00 -0.03 -0.01 0.03 -0.10 -0.02 0.03 0.00 0.08 0.06 0.00 0.01 0.02 0.00 -0.02 0.21 -0.17 0.02 0.23 -0.25 -0.09 -0.01 -0.01 -0.03 -0.01 -0.00 -0.02 0.20 -0.14 0.02 0.10 0.17 0.11 0.03 -0.03 0.02 0.10 -0.02 -0.08 0.03 0.02 0.02 0.04 0.02 0.04 0.01 -0.00 0.02 0.17 0.25 -0.09 -0.19 0.03 0.13 -0.12 -0.00 -0.00 0.02 -0.16 0.00 -0.07 0.02 -0.02 0.03 0.03 -0.11 0.03 0.01 -0.09 -0.46 -0.08 0.37 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.00 0.02 0.01 -0.01 0.11 0.17 -0.01 -0.08 -0.13 0.21 0.02 -0.01 -0.03 -0.03 0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.03 0.00 0.08 0.07 0.08 0.10 0.03 0.03 -0.05 -0.14 -0.35 0.63 -0.02 -0.04 0.00 -0.22 0.03 -0.31 -0.01 0.00 0.00 -0.05 -0.07 0.03 0.07 0.03 -0.10 -0.01 -0.01 0.02 -0.23 -0.04 -0.14 0.12 0.08 -0.07 0.01 0.03 0.03 -0.02 0.05 0.04 0.17 0.07 -0.07 -0.00 0.01 -0.00 0.01 0.02 0.03 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.04 -0.11 0.01 0.05 0.02 -0.00 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.07 0.08 -0.01 -0.06 -0.04 0.11 -0.12 -0.11 0.00 -0.03 -0.05 0.31 0.37 0.55 -0.00 -0.01 0.02 0.12 0.09 -0.26 -0.01 -0.02 -0.02 0.05 -0.03 0.08 -0.02 0.02 -0.00 -0.12 -0.16 0.11 0.13 0.04 -0.15 0.00 0.00 -0.01 0.07 0.03 0.06 -0.07 -0.02 0.03 -0.02 0.01 0.04 -0.01 0.01 0.03 0.29 0.08 -0.28 0.02 -0.01 -0.00 -0.00 -0.02 -0.02 0.02 0.01 0.01 0.02 -0.02 0.02 0.00 0.03 -0.01 0.02 -0.02 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.01 -0.03 -0.08 0.03 0.02 -0.06 -0.05 -0.08 -0.01 -0.06 -0.02 0.14 -0.09 -0.06 -0.07 0.02 0.02 0.24 0.24 0.49 -0.01 0.01 -0.02 -0.10 -0.06 0.18 0.01 0.03 0.03 -0.03 0.04 -0.02 -0.03 0.02 -0.02 0.14 0.25 0.01 -0.31 0.03 0.18 0.03 0.00 0.01 -0.02 0.03 -0.01 0.06 -0.01 0.01 0.04 -0.03 -0.05 0.06 -0.06 -0.04 -0.41 -0.14 0.33 0.03 0.02 0.04 -0.11 -0.14 0.12 -0.05 0.20 0.13 0.10 -0.15 -0.06 0.16 0.24 -0.21 0.19 0.23 -0.23 0.11 0.18 -0.15 0.00 0.11 0.07 -0.04 -0.08 0.21 0.09 -0.10 -0.01 0.01 -0.00 0.10 -0.11 -0.07 0.04 0.05 -0.05 0.02 0.10 -0.17 -0.02 -0.20 -0.27 0.11 -0.04 0.02 0.00 0.14 -0.02 -0.17 0.00 -0.01 -0.01 -0.10 0.10 -0.06 -0.03 0.02 -0.04 -0.01 0.02 0.03 -0.11 0.00 0.05 -0.03 0.00 -0.01 0.06 -0.04 0.03 -0.14 0.04 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.00 0.19 0.04 -0.26 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.02 -0.03 0.01 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.02 0.02 0.17 0.38 0.20 -0.10 -0.14 0.25 -0.03 0.03 0.03 0.04 0.01 0.00 0.01 0.01 0.01 -0.03 -0.00 0.00 -0.04 0.00 -0.15 -0.01 -0.01 -0.05 -0.02 0.01 -0.00 0.44 -0.31 -0.18 0.01 -0.01 -0.00 -0.19 0.17 -0.15 0.00 -0.01 0.01 0.01 0.01 -0.03 0.01 0.04 -0.08 0.01 -0.01 -0.01 0.21 0.17 0.21 -0.29 -0.09 0.10 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.10 -0.03 0.12 0.03 -0.01 -0.01 0.01 -0.04 0.05 -0.11 -0.01 0.00 0.01 0.06 -0.08 0.14 -0.03 0.02 0.15 0.01 -0.02 0.14 -0.09 0.04 -0.06 -0.25 -0.26 -0.00 -0.04 0.27 -0.08 0.07 0.01 -0.11 -0.03 -0.11 -0.02 -0.01 0.02 -0.10 -0.02 0.02 -0.07 0.05 0.06 -0.04 -0.02 -0.08 0.03 -0.02 0.02 -0.21 0.32 -0.09 -0.00 -0.02 -0.02 -0.03 0.09 0.07 -0.01 -0.01 0.01 -0.11 -0.14 -0.03 0.21 0.08 -0.32 0.02 0.01 0.00 -0.02 0.00 -0.03 0.23 -0.08 0.05 0.01 -0.00 -0.00 -0.05 0.14 -0.07 -0.11 -0.00 0.40 -0.01 0.01 0.00 -0.03 0.01 -0.02 0.07 0.02 0.00 0.01 -0.05 0.05 -0.07 0.04 -0.02 -0.07 -0.00 0.01 -0.08 0.05 0.00 -0.02 -0.01 0.05 0.07 0.07 0.30 0.03 -0.02 0.01 0.00 -0.15 -0.15 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.03 -0.04 0.06 0.08 0.10 0.05 -0.01 0.00 0.01 0.06 0.05 -0.14 -0.02 -0.02 -0.02 -0.04 -0.03 -0.08 -0.02 -0.01 0.02 -0.21 -0.24 -0.08 0.33 -0.01 -0.27 -0.00 0.00 0.00 -0.05 -0.09 -0.07 -0.00 0.10 -0.07 0.02 0.01 -0.04 -0.17 0.29 -0.11 0.01 0.07 0.55 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.04 -0.02 -0.00 0.02 0.16 0.28 0.09 0.12 -0.16 -0.03 0.02 -0.01 -0.13 0.01 -0.05 -0.00 -0.00 0.00 -0.02 0.02 0.02 -0.01 -0.00 0.17 -0.01 0.01 -0.03 -0.04 -0.02 0.02 0.27 -0.16 -0.19 0.00 0.01 0.02 0.11 -0.16 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 0.01 0.03 -0.22 -0.34 -0.34 0.00 0.47 -0.32 0.01 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 0.04 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.00 -0.00 0.02 0.01 -0.04 0.00 0.01 -0.06 0.05 0.02 -0.06 0.00 -0.01 0.00 -0.08 -0.10 -0.19 -0.24 0.44 0.02 -0.01 -0.01 -0.06 -0.01 -0.02 0.01 0.02 -0.00 0.11 -0.06 -0.09 0.02 0.01 0.14 -0.05 -0.13 0.09 0.02 -0.02 0.03 0.05 0.19 -0.27 -0.00 0.00 -0.02 -0.25 0.37 -0.02 0.00 0.00 -0.00 0.14 0.15 0.14 -0.25 0.06 0.11 0.00 0.01 0.01 -0.10 -0.17 -0.16 0.15 0.12 -0.09 -0.01 -0.02 0.01 0.08 0.02 -0.09 0.12 0.02 -0.12 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.04 0.05 -0.16 0.01 0.05 0.03 -0.02 0.00 -0.03 -0.03 -0.03 -0.05 0.18 -0.02 0.01 0.00 -0.04 0.03 0.03 -0.01 -0.06 0.00 -0.28 0.25 0.31 -0.01 -0.02 0.01 0.20 0.45 -0.29 0.01 -0.00 0.01 0.01 0.06 -0.06 -0.00 -0.00 -0.01 -0.08 0.09 -0.05 0.02 0.01 -0.02 -0.00 0.09 -0.32 0.04 -0.24 0.39 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.02 0.01 0.10 0.02 -0.04 0.01 -0.07 0.02 0.08 -0.01 -0.02 -0.03 -0.04 0.07 -0.06 0.06 -0.03 -0.00 0.02 -0.05 -0.03 0.11 -0.09 -0.05 -0.01 -0.04 0.02 0.02 -0.00 0.20 0.23 0.12 0.00 0.01 0.02 -0.00 -0.08 -0.10 -0.01 0.01 -0.01 0.24 0.06 -0.02 0.00 -0.01 -0.03 -0.08 -0.19 0.16 0.01 0.00 -0.00 -0.00 -0.04 0.06 -0.00 -0.01 0.00 0.12 -0.23 -0.05 0.01 0.03 -0.01 0.02 0.03 0.04 -0.12 -0.15 0.40 -0.01 -0.00 -0.01 0.07 0.08 0.09 -0.05 -0.09 0.06 -0.02 -0.03 -0.02 -0.23 0.29 -0.10 0.42 0.13 0.21 0.05 -0.10 -0.03 0.15 -0.08 -0.01 -0.04 0.03 0.14 -0.06 0.11 0.03 -0.12 0.02 -0.15 -0.14 -0.03 -0.03 -0.15 0.04 -0.22 0.02 0.01 -0.03 -0.13 -0.14 -0.19 0.01 -0.02 -0.00 0.04 0.10 0.14 0.02 0.00 -0.00 -0.08 -0.02 0.00 0.00 0.04 0.03 0.07 0.11 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.01 -0.00 -0.03 0.12 0.09 -0.01 -0.02 0.02 -0.12 -0.15 -0.07 0.26 0.07 -0.35 -0.00 0.00 0.01 -0.06 -0.05 -0.06 0.06 0.04 -0.03 0.03 0.03 0.01 0.19 -0.27 0.11 -0.47 -0.14 -0.11 0.15 0.03 -0.09 -0.01 -0.21 0.07 -0.17 0.14 -0.14 0.27 0.11 0.07 -0.21 -0.07 0.06 -0.28 -0.08 0.30 -0.28 -0.04 -0.04 -0.03 0.00 -0.02 0.18 0.19 0.04 0.02 -0.01 0.02 0.10 -0.07 -0.06 0.02 0.01 -0.02 -0.06 0.00 -0.00 0.00 0.06 -0.02 0.07 0.11 -0.07 -0.03 0.02 -0.01 -0.06 0.02 0.04 0.01 -0.02 0.01 0.13 -0.22 -0.04 0.02 0.00 0.00 0.09 0.10 0.01 -0.15 -0.02 0.18 -0.01 -0.01 -0.01 0.02 0.04 0.04 -0.05 -0.04 0.02 -0.01 -0.02 -0.01 -0.16 0.18 -0.05 0.32 0.10 0.07 0.10 0.05 0.19 -0.05 -0.05 -0.18 -0.08 -0.21 0.07 0.11 0.06 -0.15 -0.05 0.26 0.19 -0.03 0.15 0.26 -0.12 0.34 0.08 0.04 0.03 -0.15 -0.07 -0.07 -0.23 0.06 -0.07 -0.01 0.01 -0.04 0.01 -0.03 -0.05 -0.02 -0.11 0.11 0.13 0.07 -0.15 0.01 0.12 0.24 -0.02 -0.02 -0.00 0.00 -0.04 0.02 0.00 -0.00 0.01 0.00 0.01 0.02 0.06 0.01 0.02 0.01 -0.14 -0.08 -0.25 0.26 -0.16 0.11 -0.02 0.00 0.00 -0.03 -0.04 -0.02 0.02 0.01 -0.01 0.01 0.03 0.01 0.09 -0.08 0.03 -0.12 -0.02 -0.07 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.01 -0.03 0.02 -0.04 0.15 -0.10 -0.05 -0.10 0.03 0.00 -0.01 -0.02 -0.03 -0.04 0.06 -0.01 -0.00 -0.01 0.19 0.08 0.12 -0.01 0.01 -0.03 0.37 0.18 0.05 -0.04 0.16 -0.07 -0.09 -0.25 0.23 0.00 -0.00 0.01 0.02 0.04 -0.06 0.00 0.00 -0.00 -0.07 0.04 -0.10 -0.01 0.02 0.01 -0.22 -0.18 -0.25 0.31 -0.31 0.32 0.00 -0.00 0.01 -0.07 -0.02 -0.05 0.05 0.02 -0.02 0.02 0.02 0.00 0.01 -0.13 0.12 -0.22 -0.06 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 0.02 -0.00 0.02 -0.01 -0.06 -0.10 0.04 0.24 0.30 0.39 -0.00 -0.01 -0.01 0.20 0.16 0.23 0.00 -0.00 0.01 -0.07 -0.07 -0.04 -0.04 0.10 -0.17 0.02 0.04 -0.02 0.01 -0.00 0.02 -0.03 0.11 -0.08 -0.02 0.02 -0.02 0.01 -0.28 -0.37 -0.00 -0.01 0.01 0.11 0.17 -0.08 -0.11 0.13 -0.15 0.00 -0.01 0.01 -0.07 0.02 -0.02 -0.04 0.05 -0.03 0.02 -0.01 -0.00 -0.18 -0.15 0.28 -0.12 -0.07 -0.13 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.25 0.32 -0.43 0.07 0.09 -0.12 0.00 -0.01 -0.01 -0.10 -0.02 -0.04 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.11 0.29 0.01 0.01 -0.01 -0.05 0.00 0.03 0.19 -0.06 -0.19 0.00 -0.00 0.02 -0.02 -0.14 -0.22 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.01 0.02 -0.05 -0.02 0.49 -0.29 0.15 0.01 0.00 -0.00 -0.06 -0.03 0.09 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.01 0.06 -0.00 -0.09 -0.14 0.10 0.05 0.09 -0.05 -0.06 -0.08 -0.12 -0.02 -0.02 -0.00 0.54 -0.01 0.10 0.00 -0.01 0.00 -0.05 -0.03 0.00 -0.14 0.47 -0.21 0.04 0.06 -0.01 -0.02 -0.00 -0.01 0.04 -0.08 0.02 0.01 -0.01 -0.00 0.06 0.12 0.28 -0.00 -0.01 0.01 0.07 0.15 -0.18 -0.05 0.10 -0.12 0.01 -0.01 0.02 -0.13 -0.04 -0.10 0.16 0.01 -0.02 -0.03 -0.02 -0.00 -0.07 0.11 -0.08 0.21 0.07 0.09 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.03 -0.03 0.02 0.03 -0.05 0.06 0.13 -0.00 0.19 0.22 0.41 0.01 -0.00 -0.01 -0.17 0.09 0.08 0.00 0.00 -0.01 0.07 0.04 0.02 0.03 -0.04 0.22 -0.01 -0.05 0.05 -0.02 0.00 -0.02 0.04 -0.18 0.14 -0.02 -0.01 -0.05 0.25 0.06 0.61 -0.01 -0.01 0.01 0.02 0.13 -0.24 0.03 0.02 -0.06 -0.00 0.01 -0.01 0.05 -0.02 0.02 0.05 -0.06 0.03 0.01 -0.00 0.01 0.08 -0.05 -0.02 -0.08 -0.04 -0.10 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.10 0.06 0.01 -0.00 -0.01 0.07 0.09 -0.11 0.08 0.08 0.18 -0.00 -0.01 -0.01 0.14 0.15 0.21 -0.00 -0.00 0.01 -0.11 -0.03 -0.01 -0.04 0.11 -0.10 0.02 0.08 -0.13 -0.01 -0.00 -0.00 0.02 -0.06 0.04 -0.01 -0.00 -0.02 0.07 0.02 0.19 0.02 0.02 -0.05 -0.09 -0.37 0.68 -0.04 -0.12 0.23 -0.00 -0.00 0.01 -0.05 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.04 -0.02 -0.03 -0.16 -0.04 0.09 -0.04 0.11 -0.03 -0.22 0.20 0.04 0.00 -0.22 0.23 0.31 0.11 -0.02 -0.05 -0.19 -0.26 -0.08 -0.15 -0.29 0.01 -0.23 -0.21 -0.14 -0.12 0.25 -0.02 -0.01 -0.01 -0.01 0.02 -0.00 -0.21 -0.02 -0.07 0.01 0.02 -0.00 0.12 0.07 0.03 0.02 0.01 0.26 -0.02 -0.06 0.04 -0.00 0.01 -0.01 -0.03 0.04 -0.02 -0.00 0.01 0.00 -0.03 -0.03 -0.10 -0.00 -0.01 0.02 0.07 0.16 -0.21 -0.02 0.07 -0.10 0.00 -0.00 -0.02 0.09 0.03 0.06 -0.01 -0.06 0.04 0.00 -0.01 0.01 -0.04 -0.00 0.04 0.04 0.00 -0.03 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.02 0.09 0.02 -0.10 -0.13 0.11 -0.24 -0.17 0.58 0.01 0.02 0.10 0.00 -0.02 -0.00 0.07 -0.20 -0.22 -0.00 -0.01 0.00 -0.03 0.04 0.04 -0.04 0.33 0.33 0.04 0.07 -0.04 0.00 0.01 -0.03 0.05 -0.03 -0.03 -0.01 0.01 -0.00 -0.01 -0.04 -0.06 0.00 0.00 -0.01 -0.01 -0.08 0.16 -0.01 -0.02 0.02 -0.01 0.00 -0.02 0.08 0.02 0.05 0.25 -0.22 0.11 0.00 0.01 0.01 0.07 -0.06 0.01 -0.06 -0.02 -0.12 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.11 0.07 0.12 0.17 -0.19 -0.13 -0.08 0.32 -0.09 -0.12 -0.13 0.00 -0.02 -0.03 -0.12 0.42 0.50 0.00 0.01 0.00 -0.03 -0.11 -0.10 0.02 -0.06 0.10 -0.03 -0.07 0.03 -0.00 0.01 -0.02 0.04 -0.02 -0.03 0.02 -0.00 0.01 -0.04 0.08 0.00 0.00 0.01 0.01 -0.01 0.03 -0.10 -0.01 -0.02 0.06 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.26 -0.16 0.09 -0.00 -0.02 -0.03 -0.19 0.10 0.03 0.08 0.04 0.27 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.07 0.29 -0.33 -0.07 -0.05 -0.07 0.00 -0.01 -0.02 -0.02 -0.03 -0.05 0.01 -0.01 -0.01 -0.06 0.16 0.19 -0.01 -0.03 -0.01 0.27 0.51 0.40 0.01 0.02 0.09 0.06 0.12 -0.05 0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.00 -0.03 -0.01 0.09 0.01 0.23 -0.13 0.17 -0.24 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.08 0.02 -0.01 -0.00 -0.01 -0.01 -0.05 0.04 -0.01 0.03 0.01 0.09 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 0.06 0.09 -0.08 -0.12 0.01 0.06 -0.00 -0.20 -0.04 -0.06 -0.05 0.00 -0.02 -0.03 -0.05 0.09 0.11 0.01 -0.00 0.00 -0.11 -0.15 -0.10 -0.03 0.37 0.58 0.02 0.02 0.00 0.01 -0.01 0.01 -0.08 0.06 0.04 0.01 -0.00 -0.00 -0.02 0.04 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.04 0.00 -0.03 0.07 0.01 -0.02 -0.02 0.14 0.09 0.12 -0.47 0.16 -0.09 0.00 -0.00 -0.01 -0.17 -0.01 0.14 0.02 0.01 0.07 0.02 -0.08 0.65 -0.00 0.00 -0.04 -0.00 0.09 -0.15 0.01 0.01 -0.04 -0.02 -0.12 -0.15 0.06 -0.08 -0.28 -0.12 0.00 -0.30 -0.08 -0.07 0.15 -0.03 -0.04 -0.15 -0.02 0.02 0.01 -0.03 0.14 0.14 0.03 0.01 0.02 -0.10 -0.17 -0.14 -0.05 0.17 0.16 0.04 0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.04 -0.08 0.00 0.02 0.00 -0.05 -0.03 -0.07 0.05 -0.02 -0.02 -0.00 -0.00 -0.01 0.04 0.03 0.04 -0.03 -0.02 0.01 -0.01 0.00 -0.00 0.14 0.05 -0.18 0.03 0.02 0.08 0.06 0.06 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.03 -0.04 0.03 -0.01 -0.00 0.04 -0.08 -0.12 -0.03 -0.00 0.02 0.01 -0.02 -0.14 -0.19 0.00 -0.00 -0.00 0.02 0.04 0.02 0.02 -0.16 -0.08 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.03 0.02 0.02 -0.00 -0.03 0.02 0.17 0.23 0.01 0.00 -0.00 -0.01 -0.05 0.09 -0.06 0.01 0.03 -0.00 0.01 0.01 -0.02 -0.03 -0.03 0.06 -0.01 0.01 0.02 0.01 -0.02 -0.60 -0.15 0.62 0.04 0.02 0.00 0.35 0.39 0.02 -0.01 -0.03 0.00 -0.02 -0.05 0.04 -0.15 -0.09 0.01 0.00 -0.08 -0.07 -0.06 -0.00 0.42 -0.19 -0.16 -0.14 0.03 -0.02 -0.04 0.06 0.10 0.12 -0.00 0.01 0.00 -0.04 0.13 0.14 0.01 0.00 -0.01 0.05 0.09 0.06 -0.02 0.05 0.03 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.04 0.05 -0.01 -0.01 0.01 0.01 0.01 -0.13 -0.12 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.04 0.05 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.07 0.02 -0.02 -0.01 -0.01 0.01 0.36 0.09 -0.38 -0.04 -0.02 -0.01 0.08 -0.09 -0.03 -0.04 0.05 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.20 0.65 -0.10 -0.31 -0.31 -0.13 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.02 0.01 0.00 -0.12 0.07 0.06 0.02 -0.02 0.02 -0.25 -0.26 -0.15 0.06 -0.21 -0.15 0.09 0.14 -0.04 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.05 0.02 -0.05 0.08 -0.00 0.01 0.00 -0.02 -0.02 -0.02 0.06 -0.02 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.17 0.21 0.01 0.08 -0.09 -0.01 0.00 -0.02 0.01 0.02 -0.00 0.00 -0.02 -0.02 -0.00 -0.03 0.28 -0.62 -0.03 -0.17 0.44 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 0.01 -0.02 -0.07 0.11 0.09 0.01 -0.00 0.03 -0.21 -0.28 -0.17 0.04 -0.13 -0.02 0.06 0.11 -0.05 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.03 0.02 -0.06 0.11 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.03 -0.01 -0.00 0.01 -0.04 -0.03 0.03 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.05 -0.05 -0.02 0.53 -0.15 -0.41 0.60 -0.01 -0.01 0.02 -0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.12 0.17 0.15 -0.00 -0.00 -0.02 0.07 0.15 0.10 0.07 -0.20 -0.02 -0.01 -0.04 0.05 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.06 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.04 0.17 -0.08 -0.02 -0.04 0.03 0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.25 -0.55 0.22 0.08 0.70 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.03 0.07 0.08 -0.00 0.01 0.01 0.00 -0.07 -0.06 0.01 -0.03 0.09 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 -0.03 0.03 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.01 0.24 0.46 0.28 0.04 0.05 -0.03 0.01 -0.00 0.00 -0.07 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.03 -0.06 0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.33 0.35 -0.03 0.00 -0.01 0.00 -0.04 0.07 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.11 0.29 0.24 0.30 0.26 -0.26 0.01 -0.00 0.01 -0.07 0.10 -0.02 -0.06 -0.03 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.04 0.01 -0.04 -0.08 -0.03 0.06 0.08 -0.10 0.01 -0.01 0.00 -0.11 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.10 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.00 0.05 -0.05 0.01 0.01 -0.02 0.01 -0.09 0.14 0.00 0.01 0.00 0.00 -0.06 -0.08 -0.04 -0.09 0.04 -0.00 0.01 0.01 0.00 -0.03 -0.07 -0.06 -0.08 -0.06 0.06 0.04 -0.03 0.03 -0.36 0.62 -0.18 -0.36 -0.16 -0.38 -0.00 -0.00 0.00 0.00 -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 0.03 -0.00 0.01 -0.01 0.18 0.35 0.22 0.05 0.06 -0.02 -0.01 0.00 -0.00 0.10 -0.00 0.01 -0.01 -0.00 0.01 0.17 -0.05 -0.07 0.02 -0.06 0.07 0.02 0.08 -0.12 0.01 -0.04 -0.01 -0.29 0.29 0.00 -0.00 -0.01 0.00 -0.05 0.05 -0.01 -0.00 -0.00 0.00 0.02 0.02 0.00 0.03 -0.01 -0.00 0.03 0.04 -0.00 -0.13 -0.34 -0.28 -0.33 -0.34 0.31 -0.00 0.00 -0.00 0.02 -0.03 0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 0.06 -0.03 -0.02 -0.00 -0.05 -0.09 -0.05 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.05 -0.01 0.04 0.68 -0.22 -0.28 0.00 -0.02 0.01 0.07 0.32 -0.47 -0.00 0.01 0.00 0.07 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 0.03 -0.03 0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.04 0.09 0.08 0.09 0.09 -0.08 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.01 0.03 0.01 -0.05 -0.09 -0.01 0.27 0.33 -0.17 -0.01 0.01 -0.01 0.19 -0.00 0.02 0.00 -0.00 -0.00 -0.07 0.01 0.01 0.03 -0.14 0.12 -0.01 -0.02 0.03 0.00 0.01 0.00 0.05 -0.04 -0.00 -0.00 -0.04 0.01 -0.27 0.38 -0.02 -0.04 -0.01 -0.01 0.30 0.32 0.23 0.42 -0.19 -0.02 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.02 0.03 -0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.07 0.16 0.09 0.09 0.14 -0.01 -0.00 -0.01 -0.00 -0.02 -0.02 0.01 -0.04 0.03 -0.02 0.62 -0.04 0.03 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.11 -0.47 0.38 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 0.02 0.00 0.01 -0.15 -0.17 -0.09 -0.22 0.09 0.01 -0.01 -0.00 -0.00 0.04 0.06 0.06 0.05 0.04 -0.05 0.00 -0.00 0.01 -0.02 0.11 -0.07 -0.07 -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 0.01 0.00 0.03 -0.06 -0.03 -0.04 -0.04 -0.02 -0.03 -0.05 0.00 0.31 0.37 -0.15 0.01 -0.00 0.00 -0.10 -0.00 -0.01 -0.00 0.00 -0.00 0.03 0.00 0.00 -0.02 0.07 -0.06 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.04 0.01 -0.28 0.39 -0.02 0.04 0.01 0.01 -0.27 -0.29 -0.22 -0.39 0.18 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.14 -0.21 0.05 0.09 0.04 0.11 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 -0.04 -0.03 -0.25 0.50 0.26 0.57 0.40 0.23 -0.01 -0.02 -0.01 0.02 0.03 -0.02 0.00 -0.02 0.00 -0.14 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.06 0.22 -0.08 0.03 0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 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 -0.06 0.04 0.01 0.13 0.02 -0.00 0.67 -0.67 -0.25 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.07 0.02 0.00 0.00 0.00 0.01 0.02 -0.03 0.08 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 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 -0.05 -0.03 -0.01 0.91 0.32 0.13 -0.11 0.11 0.05 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.09 -0.11 -0.00 0.00 0.00 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -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 0.03 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.04 0.04 0.01 0.00 0.01 -0.01 -0.01 -0.09 0.07 -0.00 0.00 -0.00 0.01 -0.04 0.05 -0.04 -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 0.05 0.04 -0.02 -0.00 0.00 0.00 0.06 -0.05 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.03 -0.03 -0.04 0.52 0.53 0.64 0.02 -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 -0.01 -0.00 -0.00 0.14 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.01 0.04 -0.05 0.13 -0.63 0.73 0.01 0.00 -0.00 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.05 -0.01 0.02 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.05 0.06 0.02 -0.09 0.06 -0.02 -0.00 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.10 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.92 0.21 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.02 -0.04 0.03 0.15 0.19 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.00 0.02 -0.02 -0.01 -0.37 0.22 -0.08 0.01 -0.01 -0.00 -0.00 -0.03 0.03 0.08 0.58 -0.46 -0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.08 -0.03 0.02 0.01 -0.00 -0.00 0.02 -0.02 0.00 0.05 0.04 0.04 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.14 -0.11 -0.04 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.03 0.02 -0.06 0.04 0.26 0.35 -0.00 -0.00 -0.00 0.04 0.05 0.05 -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 -0.01 -0.00 -0.00 0.02 -0.02 -0.01 0.56 -0.34 0.12 -0.02 0.02 0.00 -0.02 -0.03 0.02 0.06 0.45 -0.36 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.23 0.04 -0.01 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.08 -0.06 -0.06 0.01 0.00 -0.00 -0.06 -0.04 0.03 -0.01 0.00 0.00 0.11 -0.09 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.04 -0.03 -0.19 -0.26 -0.00 -0.00 -0.00 0.04 0.04 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.45 -0.27 0.10 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.10 0.09 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.16 -0.04 0.01 -0.00 0.00 0.00 -0.03 0.02 -0.00 -0.05 -0.03 -0.03 0.01 0.01 -0.00 -0.16 -0.10 0.07 0.00 -0.00 -0.00 -0.06 0.04 0.02 0.00 -0.01 -0.00 -0.01 -0.03 -0.03 0.06 0.04 -0.11 0.07 0.45 0.62 -0.00 -0.00 -0.00 0.01 0.02 0.02 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 0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 0.01 -0.01 -0.02 -0.17 0.14 -0.00 -0.00 0.00 -0.02 0.05 -0.07 -0.04 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.02 0.01 0.73 -0.56 -0.20 0.04 0.17 0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 -0.06 -0.06 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 0.12 -0.07 0.03 -0.37 0.27 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.02 0.68 0.42 -0.32 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 -0.03 -0.02 -0.00 -0.01 -0.00 0.02 0.01 -0.03 0.01 0.07 0.10 0.00 0.00 0.00 -0.04 -0.05 -0.05 -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 0.01 -0.00 -0.00 0.09 -0.05 0.02 0.66 -0.55 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 0.01 0.33 0.24 -0.16 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.08 0.18 0.11 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.03 0.05 -0.00 -0.00 -0.00 0.01 0.02 0.02 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 0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 -0.01 -0.17 0.14 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.05 -0.04 0.03 -0.01 -0.05 -0.03 -0.15 0.09 0.03 0.34 0.77 0.45 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.02 -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 0.09 -0.08 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.03 -0.03 0.53 0.50 0.42 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.06 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.02 0.01 0.02 -0.15 0.50 -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 -0.05 0.05 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.10 0.05 0.02 0.02 0.02 0.02 -0.32 -0.30 -0.25 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.05 -0.00 0.00 0.00 0.01 -0.05 0.00 0.04 0.01 0.04 -0.25 0.80 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 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 -0.05 0.03 0.00 -0.01 -0.04 0.06 -0.00 -0.00 0.00 0.86 -0.46 -0.14 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 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.05 -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 0.03 0.02 -0.05 -0.49 -0.39 0.75 0.03 0.10 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2831.95355 3814.78724 4647.77693 0.99871 0.05056 0.00436 -0.05047 0.99855 -0.0186 -0.0053 0.01835 0.99982 asymmetric 1 0.03058 0.02270 0.01864 0.63728 0.47309 0.38830 568507.4 58.61 65.57 75.51 84.77 96.78 102.24 104.30 140.79 146.31 192.00 223.98 249.53 257.62 267.14 283.34 323.82 344.36 351.37 363.15 396.65 417.06 439.36 444.07 461.43 490.56 517.85 537.48 575.28 581.68 616.19 629.14 677.89 699.10 716.25 729.37 752.97 817.69 825.42 938.89 960.63 1016.26 1042.22 1062.93 1091.83 1149.70 1263.28 1295.40 1345.46 1418.57 1429.02 1552.07 1632.30 1772.41 1876.07 2340.39 2370.21 2371.74 2374.83 2435.74 2443.43 2469.95 2542.49 3508.34 4216.51 4716.40 4831.79 4999.23 5127.61 5143.98 5195.17 5249.36 5318.90 5401.58 5450.90 5580.14 5580.47 5582.31 5596.35 0.216533 0.239104 0.240049 0.165830 -936.297839 -936.275268 -936.274323 -936.348542 150.040 78.302 156.206 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.285 148.263 72.340 81.962 1 0.594 1.981 5.223 2 0.595 1.979 5.001 3 0.596 1.977 4.722 4 0.596 1.974 4.493 5 0.598 1.970 4.232 6 0.598 1.968 4.124 7 0.599 1.967 4.085 8 0.603 1.951 3.497 9 0.604 1.948 3.422 10 0.613 1.920 2.896 11 0.620 1.896 2.602 12 0.627 1.875 2.398 13 0.629 1.868 2.338 14 0.632 1.859 2.271 15 0.636 1.844 2.162 16 0.650 1.803 1.918 17 0.657 1.780 1.808 18 0.660 1.772 1.772 19 0.664 1.759 1.714 20 0.677 1.718 1.560 21 0.686 1.693 1.475 22 0.696 1.664 1.387 23 0.698 1.657 1.370 24 0.706 1.634 1.306 25 0.720 1.594 1.208 26 0.734 1.555 1.122 27 0.745 1.526 1.065 28 0.766 1.470 0.963 29 0.769 1.461 0.947 30 0.790 1.409 0.864 31 0.798 1.389 0.835 32 0.828 1.314 0.734 33 0.842 1.281 0.694 34 0.853 1.255 0.664 35 0.862 1.235 0.641 36 0.878 1.198 0.602 37 0.924 1.100 0.507 38 0.930 1.088 0.497 0.529074e-76 -76.276483 -175.633093 0.209757e+24 23.321716 53.700236 0.171806e-90 -90.764961 -208.994046 1 0.507865e+01 0.705748 1.625045 2 0.453770e+01 0.656836 1.512421 3 0.393810e+01 0.595287 1.370698 4 0.350554e+01 0.544754 1.254344 5 0.306712e+01 0.486731 1.120739 6 0.290186e+01 0.462676 1.065351 7 0.284408e+01 0.453942 1.045239 8 0.209821e+01 0.321848 0.741083 9 0.201749e+01 0.304812 0.701856 10 0.152636e+01 0.183656 0.422883 11 0.130033e+01 0.114053 0.262618 12 0.116067e+01 0.064707 0.148994 13 0.112209e+01 0.050027 0.115191 14 0.107961e+01 0.033266 0.076598 15 0.101370e+01 0.005907 0.013602 16 0.876981e+00 -0.057010 -0.131270 17 0.819498e+00 -0.086452 -0.199063 18 0.801357e+00 -0.096174 -0.221449 19 0.772385e+00 -0.112166 -0.258272 20 0.698964e+00 -0.155545 -0.358156 21 0.659764e+00 -0.180611 -0.415873 22 0.620873e+00 -0.206997 -0.476629 23 0.613134e+00 -0.212444 -0.489171 24 0.585896e+00 -0.232180 -0.534613 25 0.544268e+00 -0.264187 -0.608314 26 0.509268e+00 -0.293054 -0.674782 27 0.486163e+00 -0.313218 -0.721212 28 0.445818e+00 -0.350843 -0.807845 29 0.439471e+00 -0.357069 -0.822182 30 0.407384e+00 -0.389997 -0.898000 31 0.396197e+00 -0.402089 -0.925844 32 0.357647e+00 -0.446545 -1.028207 33 0.342453e+00 -0.465398 -1.071620 34 0.330785e+00 -0.480454 -1.106287 35 0.322209e+00 -0.491863 -1.132556 36 0.307485e+00 -0.512176 -1.179329 37 0.271255e+00 -0.566623 -1.304697 38 0.267292e+00 -0.573015 -1.319415 0.681143e+09 8.833238 20.339283 1 0.560320e+01 0.748436 1.723338 2 0.506517e+01 0.704594 1.622387 3 0.446971e+01 0.650280 1.497324 4 0.404101e+01 0.606490 1.396496 5 0.360761e+01 0.557219 1.283045 6 0.344462e+01 0.537141 1.236813 7 0.338769e+01 0.529904 1.220150 8 0.265696e+01 0.424385 0.977182 9 0.257853e+01 0.411372 0.947219 10 0.210616e+01 0.323492 0.744868 11 0.189315e+01 0.277184 0.638240 12 0.176378e+01 0.246445 0.567461 13 0.172845e+01 0.237656 0.547223 14 0.168977e+01 0.227828 0.524593 15 0.163030e+01 0.212267 0.488764 16 0.150950e+01 0.178834 0.411780 17 0.145999e+01 0.164349 0.378428 18 0.144455e+01 0.159732 0.367797 19 0.142010e+01 0.152318 0.350725 20 0.135939e+01 0.133344 0.307036 21 0.132782e+01 0.123140 0.283540 22 0.129717e+01 0.112998 0.260186 23 0.129116e+01 0.110980 0.255541 24 0.127024e+01 0.103887 0.239208 25 0.123907e+01 0.093097 0.214363 26 0.121369e+01 0.084108 0.193665 27 0.119739e+01 0.078236 0.180145 28 0.116989e+01 0.068145 0.156910 29 0.116568e+01 0.066581 0.153308 30 0.114495e+01 0.058787 0.135362 31 0.113794e+01 0.056121 0.129223 32 0.111475e+01 0.047176 0.108626 33 0.110603e+01 0.043768 0.100779 34 0.109952e+01 0.041201 0.094870 35 0.109483e+01 0.039345 0.090596 36 0.108698e+01 0.036222 0.083404 37 0.106884e+01 0.028913 0.066574 38 0.106696e+01 0.028149 0.064814 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.253657e+07 6.404246 14.746322 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9412 0.9565 0.2708 4.0647 -56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176 13.1944 -4.4593 -8.7351 6.5805 0.1390 -0.7176 -21.1762 54.2553 6.3120 -36.8424 -50.1738 17.7092 -24.1796 -21.4035 -7.8151 -5.8451 -1339.2337 -954.2624 -702.4646 75.6799 19.1024 -0.9970 -9.7776 -84.9056 9.2299 -503.6504 -352.1393 -316.2049 10.5113 41.0727 16.9035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.514372 4.035E-9 2.522E-5 0.216533 0.2391043 -936.2752677 -936.2743235 -936.3485419 -2.348667,-4.0299575,6.3786246,-2.0757504,-5.4637831,5.7919887 C01 [X(B1F3H16O8)] -0.1245523 -1.0422098 -1.2064923 1.907853 0.1061764 -0.0546258 0.1547247 1.870767 0.003038 -0.0261036 0.0423787 1.9335075 -0.6424748 -0.2636034 -0.1236047 -0.3001984 -0.8354809 -0.2044993 -0.1333748 -0.2017473 -0.5928178 -1.0673074 0.0908568 -0.1532364 0.123727 -0.5447445 0.0306058 -0.1719006 0.0129461 -0.6638559 -0.6184098 0.0490425 0.219432 0.0516095 -0.5710001 -0.2652514 0.2230003 -0.2788886 -1.0950932 -0.7098968 -0.217867 0.0900059 -0.2149334 -1.1915839 -0.0630552 0.1464444 -0.0803599 -1.181674 0.4850183 -0.1363931 -0.3701187 -0.1421427 0.2928242 0.2434736 -0.3422475 0.2226249 1.0673392 0.5144726 0.462686 0.2263317 0.4051805 1.1029151 0.3716642 0.1972934 0.3613116 0.3862768 0.2986465 0.0211185 0.1107565 -0.0026466 0.3637146 0.2040822 0.0678511 0.2135627 0.6616917 0.306033 0.0043959 0.0935579 0.0381438 0.3369591 0.0525633 0.1222151 0.045979 0.4450636 -0.8519423 -0.0629068 0.0116295 -0.0479271 -1.0156593 -0.2154106 0.0488394 -0.1909997 -0.7627916 0.6786086 -0.1435261 0.052305 -0.1525236 0.3314873 -0.0603887 0.0319083 -0.0640049 0.2663906 -0.8344642 0.0451154 0.0052406 0.058016 -0.4402144 0.0300914 0.0187827 -0.0187057 -1.058254 0.6355546 -0.0333675 0.3066792 -0.0328779 0.2357284 -0.081664 0.2889622 -0.0585402 0.5933505 0.3197346 -0.1530034 -0.2270039 -0.1208627 0.4331061 0.1986001 -0.2038603 0.2235496 0.6852363 0.2869907 0.0337835 0.0253167 0.0018419 0.2281732 -0.0645401 -0.003961 -0.023115 0.3441969 -0.6486142 0.0944327 -0.0296273 0.1008684 -0.7460898 -0.0871808 0.0041216 -0.0609703 -0.7504929 0.2748201 -0.0462813 0.0413661 -0.0564267 0.2708992 0.0457472 0.0024943 0.0084378 0.3125067 -0.6649979 -0.0154998 0.1026201 -0.0120573 -0.6589224 0.0807826 0.1011574 0.0829074 -0.8540735 0.4715868 -0.0836972 -0.0692617 -0.1111918 0.2964869 0.0479605 -0.0864122 0.0323404 0.3667062 -0.8032177 0.0210568 -0.1535522 0.0225969 -0.6668801 -0.0625224 -0.1606173 -0.0403339 -0.6870732 0.3326275 0.062978 0.0533902 0.0553393 0.4697065 0.2000896 0.0218197 0.1516816 0.3901702 0.4158004 -0.0338135 -0.0685622 -0.0126367 0.3133092 -0.0182394 -0.0553582 0.0108548 0.2734289 -0.4652265 -0.0438141 -0.0060319 0.0063342 -0.8405782 -0.0638776 0.009551 -0.0405566 -0.8051515 0.2186793 0.0627533 0.0521506 0.0165508 0.3275909 0.0254192 0.0595727 -0.0105997 0.2855842 0.2346163 0.0488849 0.0304698 0.0285241 0.6779741 -0.1395013 0.0132347 -0.1533821 0.3512227 -0.7692475 0.0249195 0.1337653 0.0016332 -0.7677832 0.0469197 0.182459 0.0795983 -0.7937914 0.4281816 0.1352893 -0.2715369 0.1520154 0.4236837 -0.2569521 -0.2787685 -0.2382839 0.6305147 0.2665751 -0.0297165 -0.0278554 -0.0106808 0.3036112 0.0020454 -0.0771035 -0.0276849 0.2518826 82.5086449|1.7025545|81.3873895|-2.3702779|6.167969|88.85854 0.000099517 -0.000058844 0.000033575 -0.000001682 0.000004176 -0.000012012 -0.000091065 0.000038756 0.000015558 0.000040206 0.000018102 0.000015862 -0.000015868 0.000006417 -0.000020231 -0.000009006 0.000017071 0.000015111 0.000028188 0.000023031 0.000010192 -0.000008633 -0.000014490 0.000004901 -0.000001612 0.000002463 -0.000004613 -0.000029598 0.000027025 0.000020648 0.000008686 -0.000017741 -0.000018192 -0.000003773 -0.000036259 -0.000017102 0.000006720 0.000000861 0.000016227 0.000013956 -0.000016611 -0.000028271 0.000008200 0.000013504 -0.000001760 -0.000047558 0.000004909 0.000034946 0.000008795 -0.000010823 -0.000016477 0.000003210 -0.000036901 0.000007442 0.000001731 0.000009040 -0.000025311 -0.000012306 0.000010746 -0.000017980 0.000017922 -0.000002639 0.000011945 0.000008123 0.000005722 -0.000000701 -0.000052078 -0.000021636 0.000022390 0.000006300 -0.000005799 0.000003536 0.000050894 0.000035693 -0.000035479 -0.000020342 -0.000004136 0.000009857 0.000003901 -0.000000603 -0.000009833 -0.000012828 0.000008966 -0.000014226 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9337;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9336;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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 8h2O-BF3/ CONF31 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.6283100643 28 28 28 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) -0.0299321167 0.000000 1.366537 0.000000 1.433828 2.301846 0.000000 1.412668 2.322708 2.301845 0.000000 1.502044 2.334872 2.393770 2.340074 0.000000 2.128128 2.570151 2.740488 3.251576 1.012500 0.000000 2.181157 3.281916 2.719025 2.645679 1.041363 1.669408 0.000000 2.908274 3.984861 3.146004 1.732856 3.596737 4.549894 3.416730 0.000000 3.017175 4.098354 1.903001 3.132217 3.731950 4.224260 3.537453 2.848757 0.000000 3.476424 4.693864 3.663539 3.637909 2.504839 2.954489 1.465028 3.764910 3.783958 0.000000 3.788327 5.032577 3.596105 4.081878 2.999782 3.295745 2.044967 4.069382 3.417613 0.977718 0.000000 3.465557 3.611309 3.661870 4.736867 2.572974 1.573948 2.990437 5.992104 5.094919 3.917578 4.000059 0.000000 3.536491 3.841504 3.333005 4.831581 2.868064 2.017223 3.128746 5.918558 4.567742 3.882311 3.726202 0.989188 0.000000 3.846929 5.125925 4.084238 3.636982 3.092545 3.735115 2.096392 3.374216 3.911397 0.982028 1.572942 4.843556 4.820714 0.000000 3.875323 3.677344 4.109534 5.211807 3.204646 2.214587 3.804355 6.608291 5.702200 4.842389 4.942001 0.961882 1.574362 5.746212 0.000000 3.776699 4.917417 3.795592 2.695436 4.340607 5.273586 3.974410 0.977901 2.999793 3.981774 4.173277 6.660638 6.507677 3.422823 7.341596 0.000000 4.412192 5.411409 4.437962 3.218288 5.140352 6.085507 4.867645 1.557056 3.610653 4.936993 5.131575 7.494019 7.346822 4.350740 8.125459 0.962386 0.000000 3.807713 4.982634 2.811760 3.740427 4.323005 4.849650 3.913761 3.045621 0.969901 3.795131 3.313463 5.704547 5.145276 3.770883 6.395388 2.885139 3.501066 0.000000 3.824697 5.053450 3.135407 3.403435 4.356830 5.049277 3.899734 2.324533 1.524493 3.729773 3.443305 6.110351 5.678501 3.473398 6.825034 1.975117 2.589272 0.971546 0.000000 3.745182 4.323691 2.876506 4.896042 3.541521 3.085285 3.557979 5.598746 3.515132 3.992133 3.472825 2.683257 1.730754 4.811725 3.192960 6.017852 6.821090 3.998487 4.738256 0.000000 3.977513 4.807763 3.079537 4.931658 3.659982 3.375054 3.395533 5.363374 3.242023 3.474000 2.783608 3.197986 2.322761 4.240483 3.883252 5.645211 6.488102 3.505725 4.247323 0.974531 0.000000 3.048249 3.618265 2.009069 4.181394 3.204337 2.932901 3.355418 4.915656 2.813671 3.991623 3.568305 2.929048 2.133357 4.710133 3.373449 5.389606 6.130355 3.463916 4.175721 0.967758 1.527588 0.000000 4.808670 6.093320 5.050037 4.087510 4.434794 5.251372 3.586333 3.126059 4.448717 2.730920 3.115033 6.504598 6.469474 1.756298 7.370764 2.769419 3.500110 4.089590 3.428730 6.279849 5.667039 6.036825 0.000000 5.382099 6.588849 5.803899 4.552536 4.946069 5.782337 4.151065 3.641939 5.332295 3.369644 3.897312 7.079998 7.149332 2.405796 7.926718 3.319014 3.903638 5.012099 4.299533 7.110062 6.529105 6.871627 0.961372 0.000000 4.441602 5.707564 4.640603 3.538656 4.378858 5.278495 3.673848 2.298867 3.943315 3.127431 3.459375 6.622929 6.552899 2.254516 7.436098 1.827905 2.524043 3.621162 2.819959 6.255494 5.709907 5.870623 0.976227 1.557647 0.000000 4.483122 5.660137 3.677297 4.936824 4.123388 4.241571 3.424924 4.762326 2.950812 2.774971 1.822724 4.565509 3.908999 3.204399 5.414463 4.730188 5.597751 2.671129 3.241931 2.860664 1.923257 3.044909 4.322114 5.232110 4.458154 0.000000 4.201473 5.422273 3.276829 4.476903 4.153189 4.445878 3.519753 4.091796 2.127496 3.016851 2.202283 4.996346 4.353970 3.242895 5.801087 3.987037 4.793283 1.700226 2.320425 3.184458 2.382968 3.069323 4.060874 5.014745 3.994131 0.992514 0.000000 5.441490 6.618412 4.597645 5.843711 5.054450 5.141402 4.307960 5.518152 3.679311 3.469786 2.496803 5.342709 4.650084 3.797573 6.187622 5.358681 6.190286 3.222971 3.788123 3.532908 2.563436 3.832105 4.749132 5.641394 4.962226 0.962012 1.575773 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7453,-1.5488,-.1696;1.7277,-2.4847,-.3321;.7598,-.6106,-1.2537;-.5511,-2.1046,-.0928;.9801,-.8169,1.1209;1.9175,-.4487,1.2249;.298,-.0708,1.3709;-2.1441,-1.5574,-.5;-.686,.3786,-1.9971;-.5813,1.0458,1.7261;-.4921,1.7967,1.1063;3.2499,.3892,1.2381;3.0967,1.0106,.4839;-1.5404,.8449,1.7913;4.0916,-.0507,1.0859;-2.9648,-1.055,-.674;-3.5547,-1.6452,-1.1534;-1.4234,1.0083,-1.9743;-2.1562,.4859,-1.6082;2.351,1.7577,-.8877;1.5701,2.307,-.6925;1.9808,.9829,-1.3341;-3.2419,.4355,1.6437;-3.7305,.0325,2.367;-3.3407,-.1519,.8702;-.2597,2.8148,-.3876;-.7894,2.2678,-1.0243;-.5536,3.7265,-.4768; 0.6372778 0.4730909 0.3883020 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372002831 -936.514372003 1 9.336496332245e+02 -4.124238482656e+03 1.302476099481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT73.500S Fri May 5 10:46:20 2023 -24.66162 -24.66032 -24.64166 -19.17084 -19.17054 -19.15285 -19.14812 -19.14500 -19.13861 -19.13555 -19.13115 -6.87561 -1.21331 -1.17271 -1.16487 -1.07279 -1.06074 -1.04578 -1.03913 -1.03552 -1.02574 -1.01871 -1.01675 -0.60712 -0.59352 -0.58450 -0.57132 -0.56424 -0.56130 -0.55562 -0.54883 -0.54245 -0.53044 -0.51690 -0.50348 -0.45820 -0.45018 -0.44491 -0.43803 -0.42809 -0.42088 -0.41444 -0.41017 -0.40450 -0.40006 -0.39182 -0.38335 -0.38003 -0.37194 -0.36221 -0.34932 -0.34490 -0.34387 -0.33745 -0.33350 -0.32657 -0.02131 0.00055 0.01808 0.02242 0.04714 0.04902 0.06657 0.07341 0.08697 0.08854 0.09963 0.11239 0.11628 0.12547 0.12888 0.13349 0.13991 0.14434 0.15139 0.15619 0.16354 0.17087 0.17684 0.17788 0.18548 0.19599 0.19783 0.20479 0.21095 0.21566 0.21999 0.22378 0.23129 0.23402 0.23899 0.24666 0.25066 0.25871 0.26083 0.26253 0.27124 0.27622 0.28040 0.28710 0.28916 0.29619 0.30183 0.30642 0.31234 0.31669 0.32862 0.33314 0.34527 0.35164 0.36363 0.37360 0.38258 0.39251 0.40250 0.41917 0.42857 0.44257 0.45213 0.46585 0.48011 0.48963 0.49017 0.49890 0.50840 0.52462 0.52686 0.53581 0.54090 0.55590 0.55945 0.56537 0.57561 0.59055 0.59717 0.60548 0.61883 0.62385 0.63219 0.64403 0.66044 0.68220 0.70212 0.77939 0.91347 0.93185 0.94252 0.95255 0.96521 0.97321 0.97797 0.99097 0.99178 1.00267 1.00920 1.01912 1.02159 1.03793 1.04451 1.05082 1.05393 1.05899 1.06742 1.07496 1.08845 1.09829 1.11133 1.13626 1.16113 1.17321 1.22784 1.24347 1.25588 1.25890 1.26583 1.27424 1.28338 1.29405 1.30141 1.31355 1.32485 1.33087 1.34753 1.35301 1.36444 1.37808 1.38751 1.38943 1.40554 1.40864 1.42511 1.43060 1.43286 1.45109 1.46068 1.47510 1.48747 1.49546 1.50129 1.51634 1.52654 1.53462 1.55367 1.56471 1.57774 1.58533 1.59145 1.60376 1.62952 1.64859 1.67337 1.70266 1.72224 1.72879 1.74407 1.75557 1.76817 1.79343 1.83082 1.85197 1.87618 1.98330 1.98847 2.00272 2.00859 2.01232 2.02619 2.06017 2.08004 2.13150 2.16678 2.20525 2.21116 2.23782 2.26376 2.27473 2.29220 2.30232 2.32226 2.34100 2.36128 2.37112 2.38836 2.43580 2.47752 2.49159 2.50935 2.55702 2.58011 2.59418 2.63345 2.65700 2.68365 2.69135 2.71844 2.74254 2.78486 2.81853 2.85453 2.90108 3.05422 3.06320 3.08926 3.09459 3.10469 3.11177 3.11800 3.12355 3.12976 3.14497 3.16060 3.16553 3.18993 3.22320 3.26056 3.26738 3.29096 3.29658 3.29841 3.31833 3.32414 3.34622 3.36673 3.45108 3.65280 3.65620 3.67901 3.69125 3.70704 3.72797 3.73231 3.77843 3.79107 3.79931 3.80156 3.81347 3.82327 3.83467 3.86371 3.87032 3.88405 3.88675 3.89501 3.91132 3.92337 3.92629 3.93238 3.94999 3.98232 4.07760 4.23785 4.25669 4.39358 4.64659 4.66393 4.95770 4.97335 4.98634 4.99433 5.00017 5.01548 5.04638 5.08178 5.32067 5.35781 5.36603 5.38850 5.39983 5.43359 5.45688 5.54679 5.62059 5.63608 5.64545 5.64754 5.65304 5.66126 5.72321 5.79901 6.31585 6.33754 6.36855 6.40203 6.42439 6.47536 6.50760 6.64157 6.67681 14.55829 49.84843 49.86089 49.88509 49.88769 49.91020 49.92045 49.94056 49.95225 66.82982 66.83423 66.84614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983206 -0.303569 -0.472054 -0.422205 -0.847671 0.510731 0.538156 0.310113 0.270816 -0.733325 0.367178 -0.663832 0.371847 0.420250 0.283265 -0.672882 0.310698 -0.571218 0.331543 -0.540711 0.343585 0.241599 -0.657918 0.281671 0.368498 -0.751639 0.392954 0.310915 -0.00000 -3.9412 0.9565 0.2708 4.0647 -56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176 13.1944 -4.4593 -8.7351 6.5805 0.1390 -0.7176 -21.1762 54.2554 6.3120 -36.8424 -50.1738 17.7092 -24.1796 -21.4035 -7.8151 -5.8451 -1339.2341 -954.2625 -702.4646 75.6798 19.1023 -0.9972 -9.7776 -84.9056 9.2299 -503.6505 -352.1394 -316.2049 10.5112 41.0726 16.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.514372 RMSD=4.322e-09 Dipole=-0.1245528,-1.0422102,-1.2064928 Quadrupole=-2.3486694,-4.0299585,6.3786279,-2.075753,-5.4637838,5.7919904 PG=C01 [X(B1F3H16O8)] 0 1.1566199902 1.2476923085 0.3185674926 0 1.8249160374 2.2651110675 0.9395849208 0 -0.1439197379 1.6820475628 -0.1007125493 0 1.8325115625 0.7423930707 -0.8143375205 0 1.0095435985 0.1040689829 1.2811842481 0 0.6177803056 0.3638166764 2.1779615049 0 0.5158929514 -0.7444395406 0.9336502787 0 1.3440156936 -0.0074204247 -2.298231162 0 -1.1875881007 1.0793525268 -1.5734412116 0 -0.2463358202 -1.9264540004 0.5235831572 0 -1.1922321665 -1.7238985828 0.3815115286 0 -0.2788724343 0.7048268694 3.4257753859 0 -1.1375021863 0.9347323338 2.9917358134 0 0.067531195 -2.3926953943 -0.2817029087 0 -0.0381888641 1.4378534909 4.0001971589 0 0.9083908929 -0.5109819778 -3.0144350846 0 1.305401727 -0.2175687996 -3.8405568693 0 -1.6650028442 0.419779649 -2.1004575695 0 -0.9604336293 -0.0219721602 -2.6027920125 0 -2.3020566067 1.266433714 1.7550891465 0 -2.6302165181 0.488089247 1.2690829355 0 -1.7489309024 1.7252513636 1.1069423822 0 0.5621674209 -3.0012319799 -1.8531995722 0 1.2813826996 -3.6319967934 -1.9486017029 0 0.7798187487 -2.2329300006 -2.4147674031 0 -2.7598362884 -0.9019960601 -0.0537088861 0 -2.4741306326 -0.4772192572 -0.904015152 0 -3.5871085826 -1.3621869803 -0.2249189139 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9336;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF31 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.6283100643 28 28 28 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) -0.0299321167 0.000000 1.366537 0.000000 1.433828 2.301846 0.000000 1.412668 2.322708 2.301845 0.000000 1.502044 2.334872 2.393770 2.340074 0.000000 2.128128 2.570151 2.740488 3.251576 1.012500 0.000000 2.181157 3.281916 2.719025 2.645679 1.041363 1.669408 0.000000 2.908274 3.984861 3.146004 1.732856 3.596737 4.549894 3.416730 0.000000 3.017175 4.098354 1.903001 3.132217 3.731950 4.224260 3.537453 2.848757 0.000000 3.476424 4.693864 3.663539 3.637909 2.504839 2.954489 1.465028 3.764910 3.783958 0.000000 3.788327 5.032577 3.596105 4.081878 2.999782 3.295745 2.044967 4.069382 3.417613 0.977718 0.000000 3.465557 3.611309 3.661870 4.736867 2.572974 1.573948 2.990437 5.992104 5.094919 3.917578 4.000059 0.000000 3.536491 3.841504 3.333005 4.831581 2.868064 2.017223 3.128746 5.918558 4.567742 3.882311 3.726202 0.989188 0.000000 3.846929 5.125925 4.084238 3.636982 3.092545 3.735115 2.096392 3.374216 3.911397 0.982028 1.572942 4.843556 4.820714 0.000000 3.875323 3.677344 4.109534 5.211807 3.204646 2.214587 3.804355 6.608291 5.702200 4.842389 4.942001 0.961882 1.574362 5.746212 0.000000 3.776699 4.917417 3.795592 2.695436 4.340607 5.273586 3.974410 0.977901 2.999793 3.981774 4.173277 6.660638 6.507677 3.422823 7.341596 0.000000 4.412192 5.411409 4.437962 3.218288 5.140352 6.085507 4.867645 1.557056 3.610653 4.936993 5.131575 7.494019 7.346822 4.350740 8.125459 0.962386 0.000000 3.807713 4.982634 2.811760 3.740427 4.323005 4.849650 3.913761 3.045621 0.969901 3.795131 3.313463 5.704547 5.145276 3.770883 6.395388 2.885139 3.501066 0.000000 3.824697 5.053450 3.135407 3.403435 4.356830 5.049277 3.899734 2.324533 1.524493 3.729773 3.443305 6.110351 5.678501 3.473398 6.825034 1.975117 2.589272 0.971546 0.000000 3.745182 4.323691 2.876506 4.896042 3.541521 3.085285 3.557979 5.598746 3.515132 3.992133 3.472825 2.683257 1.730754 4.811725 3.192960 6.017852 6.821090 3.998487 4.738256 0.000000 3.977513 4.807763 3.079537 4.931658 3.659982 3.375054 3.395533 5.363374 3.242023 3.474000 2.783608 3.197986 2.322761 4.240483 3.883252 5.645211 6.488102 3.505725 4.247323 0.974531 0.000000 3.048249 3.618265 2.009069 4.181394 3.204337 2.932901 3.355418 4.915656 2.813671 3.991623 3.568305 2.929048 2.133357 4.710133 3.373449 5.389606 6.130355 3.463916 4.175721 0.967758 1.527588 0.000000 4.808670 6.093320 5.050037 4.087510 4.434794 5.251372 3.586333 3.126059 4.448717 2.730920 3.115033 6.504598 6.469474 1.756298 7.370764 2.769419 3.500110 4.089590 3.428730 6.279849 5.667039 6.036825 0.000000 5.382099 6.588849 5.803899 4.552536 4.946069 5.782337 4.151065 3.641939 5.332295 3.369644 3.897312 7.079998 7.149332 2.405796 7.926718 3.319014 3.903638 5.012099 4.299533 7.110062 6.529105 6.871627 0.961372 0.000000 4.441602 5.707564 4.640603 3.538656 4.378858 5.278495 3.673848 2.298867 3.943315 3.127431 3.459375 6.622929 6.552899 2.254516 7.436098 1.827905 2.524043 3.621162 2.819959 6.255494 5.709907 5.870623 0.976227 1.557647 0.000000 4.483122 5.660137 3.677297 4.936824 4.123388 4.241571 3.424924 4.762326 2.950812 2.774971 1.822724 4.565509 3.908999 3.204399 5.414463 4.730188 5.597751 2.671129 3.241931 2.860664 1.923257 3.044909 4.322114 5.232110 4.458154 0.000000 4.201473 5.422273 3.276829 4.476903 4.153189 4.445878 3.519753 4.091796 2.127496 3.016851 2.202283 4.996346 4.353970 3.242895 5.801087 3.987037 4.793283 1.700226 2.320425 3.184458 2.382968 3.069323 4.060874 5.014745 3.994131 0.992514 0.000000 5.441490 6.618412 4.597645 5.843711 5.054450 5.141402 4.307960 5.518152 3.679311 3.469786 2.496803 5.342709 4.650084 3.797573 6.187622 5.358681 6.190286 3.222971 3.788123 3.532908 2.563436 3.832105 4.749132 5.641394 4.962226 0.962012 1.575773 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7453,-1.5488,-.1696;1.7277,-2.4847,-.3321;.7598,-.6106,-1.2537;-.5511,-2.1046,-.0928;.9801,-.8169,1.1209;1.9175,-.4487,1.2249;.298,-.0708,1.3709;-2.1441,-1.5574,-.5;-.686,.3786,-1.9971;-.5813,1.0458,1.7261;-.4921,1.7967,1.1063;3.2499,.3892,1.2381;3.0967,1.0106,.4839;-1.5404,.8449,1.7913;4.0916,-.0507,1.0859;-2.9648,-1.055,-.674;-3.5547,-1.6452,-1.1534;-1.4234,1.0083,-1.9743;-2.1562,.4859,-1.6082;2.351,1.7577,-.8877;1.5701,2.307,-.6925;1.9808,.9829,-1.3341;-3.2419,.4355,1.6437;-3.7305,.0325,2.367;-3.3407,-.1519,.8702;-.2597,2.8148,-.3876;-.7894,2.2678,-1.0243;-.5536,3.7265,-.4768; 0.6372778 0.4730909 0.3883020 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= 360 RedAO= T EigKep= 1.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514372002831 -936.514372003 1 9.336496332245e+02 -4.124238482656e+03 1.302476099481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6231 162.64 0.0109 0.000 55 57 -0.17790 56 57 0.61820 56 58 -0.26929 -936.234226575 2 Singlet-A 7.6673 161.71 0.0564 0.000 54 57 0.19579 55 57 0.63675 56 57 0.15814 3 Singlet-A 7.7592 159.79 0.0077 0.000 52 57 -0.24347 53 57 -0.16439 54 57 0.59886 55 57 -0.14163 4 Singlet-A 7.9048 156.85 0.0512 0.000 52 57 0.54236 52 60 0.11058 53 57 0.24058 54 57 0.27630 55 57 -0.16361 5 Singlet-A 8.0694 153.65 0.0167 0.000 50 57 -0.11195 51 57 0.43773 51 58 -0.12951 51 59 0.15028 52 57 -0.19454 52 58 0.10997 53 57 0.35089 53 58 -0.21308 56 58 -0.10219 6 Singlet-A 8.1100 152.88 0.0348 0.000 51 57 0.39528 51 58 -0.12400 52 57 0.13951 53 57 -0.24553 53 58 0.21921 53 59 0.11001 56 57 0.15820 56 58 0.32994 56 59 0.10947 7 Singlet-A 8.1673 151.81 0.0232 0.000 51 57 -0.18064 52 57 -0.12351 53 57 0.28779 53 58 -0.12324 56 57 0.24471 56 58 0.51490 8 Singlet-A 8.1946 151.30 0.0845 0.000 50 57 0.63719 50 58 0.17047 51 57 0.14788 9 Singlet-A 8.4074 147.47 0.0146 0.000 55 58 0.67061 55 59 -0.14241 10 Singlet-A 8.4669 146.43 0.0177 0.000 52 57 -0.11398 53 57 0.33616 53 58 0.38231 53 59 0.16551 54 58 0.32849 56 58 -0.10559 56 59 0.17407 11 Singlet-A 8.5283 145.38 0.0042 0.000 51 57 -0.10325 52 57 0.13080 52 58 0.16306 53 58 -0.22227 54 58 0.55643 54 59 -0.16243 55 58 -0.10223 56 59 -0.13455 12 Singlet-A 8.6361 143.56 0.0074 0.000 53 58 -0.20556 53 59 -0.10706 56 59 0.64234 13 Singlet-A 8.7204 142.18 0.0122 0.000 49 57 0.18286 51 57 -0.20266 51 58 -0.34745 51 59 0.21235 52 58 0.35409 52 59 -0.10838 52 60 0.16101 54 58 -0.10868 14 Singlet-A 8.7592 141.55 0.0088 0.000 51 57 0.16891 51 58 0.40595 51 59 -0.17682 52 57 -0.13400 52 58 0.32093 52 60 0.19148 53 58 0.11500 53 60 0.10302 54 60 -0.12036 55 59 -0.11170 55 60 0.11882 15 Singlet-A 8.8260 140.48 0.0272 0.000 49 57 0.54091 52 60 -0.11804 54 60 0.13754 55 59 -0.25961 55 60 -0.22263 16 Singlet-A 8.8608 139.92 0.0054 0.000 49 57 -0.20621 52 58 0.38231 52 60 -0.26972 53 58 0.18824 53 60 -0.15034 54 60 0.21236 55 60 -0.26980 17 Singlet-A 8.8933 139.41 0.0001 0.000 49 57 0.26184 55 58 0.12954 55 59 0.61063 18 Singlet-A 8.9550 138.45 0.0018 0.000 52 60 0.10983 54 59 -0.17334 56 60 0.61372 56 61 -0.14637 19 Singlet-A 8.9753 138.14 0.0044 0.000 48 57 -0.17869 51 58 -0.20075 54 58 0.13512 54 59 0.54492 55 60 0.10099 56 60 0.23276 20 Singlet-A 9.0082 137.63 0.0036 0.000 48 57 0.50024 49 57 0.12690 50 58 -0.11473 52 60 -0.16759 55 60 0.37223 PT5667.100S Fri May 5 10:58:09 2023 -24.66162 -24.66032 -24.64166 -19.17084 -19.17054 -19.15285 -19.14812 -19.14500 -19.13861 -19.13555 -19.13115 -6.87561 -1.21331 -1.17271 -1.16487 -1.07279 -1.06074 -1.04578 -1.03913 -1.03552 -1.02574 -1.01871 -1.01675 -0.60712 -0.59352 -0.58450 -0.57132 -0.56424 -0.56130 -0.55562 -0.54883 -0.54245 -0.53044 -0.51690 -0.50348 -0.45820 -0.45018 -0.44491 -0.43803 -0.42809 -0.42088 -0.41444 -0.41017 -0.40450 -0.40006 -0.39182 -0.38335 -0.38003 -0.37194 -0.36221 -0.34932 -0.34490 -0.34387 -0.33745 -0.33350 -0.32657 -0.02131 0.00055 0.01808 0.02242 0.04714 0.04902 0.06657 0.07341 0.08697 0.08854 0.09963 0.11239 0.11628 0.12547 0.12888 0.13349 0.13991 0.14434 0.15139 0.15619 0.16354 0.17087 0.17684 0.17788 0.18548 0.19599 0.19783 0.20479 0.21095 0.21566 0.21999 0.22378 0.23129 0.23402 0.23899 0.24666 0.25066 0.25871 0.26083 0.26253 0.27124 0.27622 0.28040 0.28710 0.28916 0.29619 0.30183 0.30642 0.31234 0.31669 0.32862 0.33314 0.34527 0.35164 0.36363 0.37360 0.38258 0.39251 0.40250 0.41917 0.42857 0.44257 0.45213 0.46585 0.48011 0.48963 0.49017 0.49890 0.50840 0.52462 0.52686 0.53581 0.54090 0.55590 0.55945 0.56537 0.57561 0.59055 0.59717 0.60548 0.61883 0.62385 0.63219 0.64403 0.66044 0.68220 0.70212 0.77939 0.91347 0.93185 0.94252 0.95255 0.96521 0.97321 0.97797 0.99097 0.99178 1.00267 1.00920 1.01912 1.02159 1.03793 1.04451 1.05082 1.05393 1.05899 1.06742 1.07496 1.08845 1.09829 1.11133 1.13626 1.16113 1.17321 1.22784 1.24347 1.25588 1.25890 1.26583 1.27424 1.28338 1.29405 1.30141 1.31355 1.32485 1.33087 1.34753 1.35301 1.36444 1.37808 1.38751 1.38943 1.40554 1.40864 1.42511 1.43060 1.43286 1.45109 1.46068 1.47510 1.48747 1.49546 1.50129 1.51634 1.52654 1.53462 1.55367 1.56471 1.57774 1.58533 1.59145 1.60376 1.62952 1.64859 1.67337 1.70266 1.72224 1.72879 1.74407 1.75557 1.76817 1.79343 1.83082 1.85197 1.87618 1.98330 1.98847 2.00272 2.00859 2.01232 2.02619 2.06017 2.08004 2.13150 2.16678 2.20525 2.21116 2.23782 2.26376 2.27473 2.29220 2.30232 2.32226 2.34100 2.36128 2.37112 2.38836 2.43580 2.47752 2.49159 2.50935 2.55702 2.58011 2.59418 2.63345 2.65700 2.68365 2.69135 2.71844 2.74254 2.78486 2.81853 2.85453 2.90108 3.05422 3.06320 3.08926 3.09459 3.10469 3.11177 3.11800 3.12355 3.12976 3.14497 3.16060 3.16553 3.18993 3.22320 3.26056 3.26738 3.29096 3.29658 3.29841 3.31833 3.32414 3.34622 3.36673 3.45108 3.65280 3.65620 3.67901 3.69125 3.70704 3.72797 3.73231 3.77843 3.79107 3.79931 3.80156 3.81347 3.82327 3.83467 3.86371 3.87032 3.88405 3.88675 3.89501 3.91132 3.92337 3.92629 3.93238 3.94999 3.98232 4.07760 4.23785 4.25669 4.39358 4.64659 4.66393 4.95770 4.97335 4.98634 4.99433 5.00017 5.01548 5.04638 5.08178 5.32067 5.35781 5.36603 5.38850 5.39983 5.43359 5.45688 5.54679 5.62059 5.63608 5.64545 5.64754 5.65304 5.66126 5.72321 5.79901 6.31585 6.33754 6.36855 6.40203 6.42439 6.47536 6.50760 6.64157 6.67681 14.55829 49.84843 49.86089 49.88509 49.88769 49.91020 49.92045 49.94056 49.95225 66.82982 66.83423 66.84614 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983206 -0.303569 -0.472054 -0.422205 -0.847671 0.510731 0.538156 0.310113 0.270816 -0.733325 0.367178 -0.663832 0.371847 0.420250 0.283265 -0.672882 0.310698 -0.571218 0.331543 -0.540711 0.343585 0.241599 -0.657918 0.281671 0.368498 -0.751639 0.392954 0.310915 -0.00000 -3.9412 0.9565 0.2708 4.0647 -56.7919 -74.4456 -78.7214 6.5805 0.1390 -0.7176 13.1944 -4.4593 -8.7351 6.5805 0.1390 -0.7176 -21.1762 54.2554 6.3120 -36.8424 -50.1738 17.7092 -24.1796 -21.4035 -7.8151 -5.8451 -1339.2341 -954.2625 -702.4646 75.6798 19.1023 -0.9972 -9.7776 -84.9056 9.2299 -503.6505 -352.1394 -316.2049 10.5112 41.0726 16.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.514372 RMSD=4.322e-09 PG=C01 [X(B1F3H16O8)] 0 1.1566199902 1.2476923085 0.3185674926 0 1.8249160374 2.2651110675 0.9395849208 0 -0.1439197379 1.6820475628 -0.1007125493 0 1.8325115625 0.7423930707 -0.8143375205 0 1.0095435985 0.1040689829 1.2811842481 0 0.6177803056 0.3638166764 2.1779615049 0 0.5158929514 -0.7444395406 0.9336502787 0 1.3440156936 -0.0074204247 -2.298231162 0 -1.1875881007 1.0793525268 -1.5734412116 0 -0.2463358202 -1.9264540004 0.5235831572 0 -1.1922321665 -1.7238985828 0.3815115286 0 -0.2788724343 0.7048268694 3.4257753859 0 -1.1375021863 0.9347323338 2.9917358134 0 0.067531195 -2.3926953943 -0.2817029087 0 -0.0381888641 1.4378534909 4.0001971589 0 0.9083908929 -0.5109819778 -3.0144350846 0 1.305401727 -0.2175687996 -3.8405568693 0 -1.6650028442 0.419779649 -2.1004575695 0 -0.9604336293 -0.0219721602 -2.6027920125 0 -2.3020566067 1.266433714 1.7550891465 0 -2.6302165181 0.488089247 1.2690829355 0 -1.7489309024 1.7252513636 1.1069423822 0 0.5621674209 -3.0012319799 -1.8531995722 0 1.2813826996 -3.6319967934 -1.9486017029 0 0.7798187487 -2.2329300006 -2.4147674031 0 -2.7598362884 -0.9019960601 -0.0537088861 0 -2.4741306326 -0.4772192572 -0.904015152 0 -3.5871085826 -1.3621869803 -0.2249189139 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1566,1.2477,.3186;1.8249,2.2651,.9396;-.1439,1.682,-.1007;1.8325,.7424,-.8143;1.0095,.1041,1.2812;.6178,.3638,2.178;.5159,-.7444,.9336;1.344,-.0074,-2.2982;-1.1876,1.0794,-1.5734;-.2463,-1.9265,.5236;-1.1922,-1.7239,.3815;-.2789,.7048,3.4258;-1.1375,.9347,2.9917;.0675,-2.3927,-.2817;-.0382,1.4379,4.0002;.9084,-.511,-3.0144;1.3054,-.2176,-3.8406;-1.665,.4198,-2.1005;-.9604,-.022,-2.6028;-2.3021,1.2664,1.7551;-2.6302,.4881,1.2691;-1.7489,1.7253,1.1069;.5622,-3.0012,-1.8532;1.2814,-3.632,-1.9486;.7798,-2.2329,-2.4148;-2.7598,-.902,-.0537;-2.4741,-.4772,-.904;-3.5871,-1.3622,-.2249; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #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 8h2O-BF3/ CONF31 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 951.6283100643 28 28 28 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) -0.0299321167 0.000000 1.366537 0.000000 1.433828 2.301846 0.000000 1.412668 2.322708 2.301845 0.000000 1.502044 2.334872 2.393770 2.340074 0.000000 2.128128 2.570151 2.740488 3.251576 1.012500 0.000000 2.181157 3.281916 2.719025 2.645679 1.041363 1.669408 0.000000 2.908274 3.984861 3.146004 1.732856 3.596737 4.549894 3.416730 0.000000 3.017175 4.098354 1.903001 3.132217 3.731950 4.224260 3.537453 2.848757 0.000000 3.476424 4.693864 3.663539 3.637909 2.504839 2.954489 1.465028 3.764910 3.783958 0.000000 3.788327 5.032577 3.596105 4.081878 2.999782 3.295745 2.044967 4.069382 3.417613 0.977718 0.000000 3.465557 3.611309 3.661870 4.736867 2.572974 1.573948 2.990437 5.992104 5.094919 3.917578 4.000059 0.000000 3.536491 3.841504 3.333005 4.831581 2.868064 2.017223 3.128746 5.918558 4.567742 3.882311 3.726202 0.989188 0.000000 3.846929 5.125925 4.084238 3.636982 3.092545 3.735115 2.096392 3.374216 3.911397 0.982028 1.572942 4.843556 4.820714 0.000000 3.875323 3.677344 4.109534 5.211807 3.204646 2.214587 3.804355 6.608291 5.702200 4.842389 4.942001 0.961882 1.574362 5.746212 0.000000 3.776699 4.917417 3.795592 2.695436 4.340607 5.273586 3.974410 0.977901 2.999793 3.981774 4.173277 6.660638 6.507677 3.422823 7.341596 0.000000 4.412192 5.411409 4.437962 3.218288 5.140352 6.085507 4.867645 1.557056 3.610653 4.936993 5.131575 7.494019 7.346822 4.350740 8.125459 0.962386 0.000000 3.807713 4.982634 2.811760 3.740427 4.323005 4.849650 3.913761 3.045621 0.969901 3.795131 3.313463 5.704547 5.145276 3.770883 6.395388 2.885139 3.501066 0.000000 3.824697 5.053450 3.135407 3.403435 4.356830 5.049277 3.899734 2.324533 1.524493 3.729773 3.443305 6.110351 5.678501 3.473398 6.825034 1.975117 2.589272 0.971546 0.000000 3.745182 4.323691 2.876506 4.896042 3.541521 3.085285 3.557979 5.598746 3.515132 3.992133 3.472825 2.683257 1.730754 4.811725 3.192960 6.017852 6.821090 3.998487 4.738256 0.000000 3.977513 4.807763 3.079537 4.931658 3.659982 3.375054 3.395533 5.363374 3.242023 3.474000 2.783608 3.197986 2.322761 4.240483 3.883252 5.645211 6.488102 3.505725 4.247323 0.974531 0.000000 3.048249 3.618265 2.009069 4.181394 3.204337 2.932901 3.355418 4.915656 2.813671 3.991623 3.568305 2.929048 2.133357 4.710133 3.373449 5.389606 6.130355 3.463916 4.175721 0.967758 1.527588 0.000000 4.808670 6.093320 5.050037 4.087510 4.434794 5.251372 3.586333 3.126059 4.448717 2.730920 3.115033 6.504598 6.469474 1.756298 7.370764 2.769419 3.500110 4.089590 3.428730 6.279849 5.667039 6.036825 0.000000 5.382099 6.588849 5.803899 4.552536 4.946069 5.782337 4.151065 3.641939 5.332295 3.369644 3.897312 7.079998 7.149332 2.405796 7.926718 3.319014 3.903638 5.012099 4.299533 7.110062 6.529105 6.871627 0.961372 0.000000 4.441602 5.707564 4.640603 3.538656 4.378858 5.278495 3.673848 2.298867 3.943315 3.127431 3.459375 6.622929 6.552899 2.254516 7.436098 1.827905 2.524043 3.621162 2.819959 6.255494 5.709907 5.870623 0.976227 1.557647 0.000000 4.483122 5.660137 3.677297 4.936824 4.123388 4.241571 3.424924 4.762326 2.950812 2.774971 1.822724 4.565509 3.908999 3.204399 5.414463 4.730188 5.597751 2.671129 3.241931 2.860664 1.923257 3.044909 4.322114 5.232110 4.458154 0.000000 4.201473 5.422273 3.276829 4.476903 4.153189 4.445878 3.519753 4.091796 2.127496 3.016851 2.202283 4.996346 4.353970 3.242895 5.801087 3.987037 4.793283 1.700226 2.320425 3.184458 2.382968 3.069323 4.060874 5.014745 3.994131 0.992514 0.000000 5.441490 6.618412 4.597645 5.843711 5.054450 5.141402 4.307960 5.518152 3.679311 3.469786 2.496803 5.342709 4.650084 3.797573 6.187622 5.358681 6.190286 3.222971 3.788123 3.532908 2.563436 3.832105 4.749132 5.641394 4.962226 0.962012 1.575773 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7453,-1.5488,-.1696;1.7277,-2.4847,-.3321;.7598,-.6106,-1.2537;-.5511,-2.1046,-.0928;.9801,-.8169,1.1209;1.9175,-.4487,1.2249;.298,-.0708,1.3709;-2.1441,-1.5574,-.5;-.686,.3786,-1.9971;-.5813,1.0458,1.7261;-.4921,1.7967,1.1063;3.2499,.3892,1.2381;3.0967,1.0106,.4839;-1.5404,.8449,1.7913;4.0916,-.0507,1.0859;-2.9648,-1.055,-.674;-3.5547,-1.6452,-1.1534;-1.4234,1.0083,-1.9743;-2.1562,.4859,-1.6082;2.351,1.7577,-.8877;1.5701,2.307,-.6925;1.9808,.9829,-1.3341;-3.2419,.4355,1.6437;-3.7305,.0325,2.367;-3.3407,-.1519,.8702;-.2597,2.8148,-.3876;-.7894,2.2678,-1.0243;-.5536,3.7265,-.4768; 0.6372778 0.4730909 0.3883020 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= 612 RedAO= T EigKep= 3.55D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.520893039159 -936.561462581554 -0.040569542396 -936.561667892130 -0.000205310575 -936.561947161331 -0.000279269201 -936.561964757717 -0.000017596386 -936.561966021591 -0.000001263874 -936.561966109566 -0.000000087975 -936.561966122586 -0.000000013020 -936.561966122625 -0.000000000039 -936.561966122739 -0.000000000114 -936.561966123 10 9.335112121427e+02 -4.124469273449e+03 1.302797717236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2534.700S Fri May 5 11:03:26 2023 -24.65841 -24.65649 -24.63896 -19.16761 -19.16755 -19.15114 -19.14708 -19.14425 -19.13708 -19.13452 -19.13041 -6.86380 -1.20806 -1.16818 -1.16033 -1.06920 -1.05698 -1.04315 -1.03684 -1.03325 -1.02296 -1.01641 -1.01454 -0.60240 -0.58991 -0.58060 -0.56854 -0.56174 -0.55868 -0.55278 -0.54626 -0.53992 -0.52704 -0.51248 -0.49963 -0.45646 -0.44901 -0.44308 -0.43553 -0.42563 -0.41978 -0.41312 -0.40853 -0.40287 -0.39873 -0.39091 -0.38196 -0.37809 -0.37068 -0.36008 -0.34813 -0.34434 -0.34345 -0.33682 -0.33281 -0.32643 -0.02058 0.00054 0.01725 0.02208 0.04629 0.04859 0.06573 0.07278 0.08593 0.08693 0.09886 0.11110 0.11580 0.12532 0.12857 0.13257 0.13839 0.14314 0.14842 0.15449 0.16144 0.16751 0.17446 0.17559 0.18291 0.19343 0.19582 0.20073 0.20660 0.21170 0.21655 0.21957 0.22517 0.22853 0.23243 0.24042 0.24577 0.25366 0.25508 0.25669 0.26334 0.27155 0.27300 0.28000 0.28255 0.29214 0.29493 0.29714 0.30432 0.30819 0.31260 0.32848 0.33402 0.34003 0.35497 0.35899 0.37187 0.38436 0.38654 0.39374 0.40551 0.41928 0.42622 0.43247 0.44380 0.45650 0.46412 0.47666 0.47942 0.48236 0.49409 0.50021 0.50396 0.50965 0.51467 0.51926 0.52395 0.53609 0.54759 0.55116 0.55817 0.56714 0.57981 0.58375 0.59772 0.61259 0.61741 0.62765 0.62981 0.63924 0.65008 0.66278 0.66939 0.67605 0.68201 0.68587 0.70346 0.71324 0.71470 0.73408 0.74143 0.75190 0.76620 0.78036 0.79166 0.80936 0.81773 0.82204 0.82315 0.83386 0.83620 0.84759 0.85677 0.86417 0.88243 0.88597 0.88782 0.89835 0.91150 0.91968 0.92760 0.93163 0.93753 0.94593 0.95912 0.96875 0.97361 0.98059 0.98508 0.99577 0.99780 1.00341 1.01689 1.02318 1.02970 1.03572 1.04247 1.05528 1.06461 1.06686 1.07113 1.08179 1.09106 1.09818 1.10515 1.11260 1.12402 1.13194 1.13742 1.14096 1.14342 1.15708 1.16704 1.18053 1.18708 1.19167 1.20695 1.21110 1.22350 1.22928 1.23271 1.23787 1.25673 1.25866 1.26565 1.28016 1.28463 1.29380 1.30102 1.31412 1.32356 1.32491 1.34417 1.34590 1.35639 1.36328 1.36540 1.37642 1.38156 1.39911 1.40761 1.42000 1.42407 1.43460 1.44457 1.44931 1.45477 1.46256 1.48148 1.48591 1.49325 1.50662 1.51438 1.52213 1.53231 1.54003 1.55686 1.56075 1.56367 1.58788 1.59024 1.61150 1.62274 1.62496 1.63248 1.63922 1.64502 1.67224 1.67718 1.70117 1.70709 1.72315 1.75072 1.76722 1.78481 1.79202 1.80172 1.81678 1.83882 1.87070 1.88000 1.90004 1.92315 1.94006 1.96541 1.98090 1.99861 2.01114 2.05332 2.07138 2.08699 2.11694 2.13728 2.14448 2.17916 2.18734 2.19766 2.22312 2.23440 2.25383 2.27502 2.31723 2.32969 2.34560 2.46243 2.52994 2.61630 2.62722 2.63784 2.68444 2.70599 2.70950 2.72013 2.74619 2.75126 2.76705 2.77223 2.78790 2.79840 2.82366 2.83844 2.85850 2.88317 2.90521 2.96569 2.98884 3.03114 3.07224 3.11082 3.11537 3.14118 3.14576 3.17280 3.19287 3.20655 3.22480 3.24186 3.25607 3.27600 3.28114 3.29940 3.31659 3.32626 3.33058 3.34697 3.36468 3.38052 3.39150 3.39465 3.40054 3.41985 3.42406 3.42849 3.44205 3.44767 3.46942 3.47356 3.48313 3.49211 3.49531 3.50753 3.51800 3.52090 3.53964 3.55849 3.56959 3.58588 3.61645 3.65013 3.71986 3.74645 3.77413 3.78591 3.81409 3.85565 3.90495 3.91624 3.94681 3.98495 3.99703 4.01868 4.02238 4.08688 4.08950 4.09931 4.11102 4.12343 4.14574 4.16302 4.18715 4.19477 4.21399 4.22963 4.26183 4.28139 4.30951 4.32609 4.34148 4.34961 4.35933 4.36923 4.37847 4.40333 4.60976 4.61799 4.62346 4.62622 4.64806 4.66636 4.68400 4.68953 4.69337 4.69810 4.71035 4.71982 4.74375 4.76024 4.77232 4.79214 4.80107 4.80486 4.82033 4.82612 4.83108 4.84526 4.86644 4.88937 4.91246 4.93962 4.96990 4.98388 4.99370 5.01718 5.04233 5.05845 5.07115 5.07978 5.08733 5.09354 5.11130 5.11892 5.13187 5.15038 5.15917 5.16737 5.18199 5.19957 5.20537 5.22634 5.23273 5.23921 5.24955 5.26742 5.27364 5.27489 5.28731 5.29237 5.29758 5.30101 5.31892 5.33560 5.35383 5.36976 5.38472 5.39174 5.40473 5.41680 5.43242 5.43817 5.44648 5.45648 5.46083 5.48078 5.49273 5.50464 5.52067 5.53493 5.55051 5.55919 5.57748 5.58174 5.59025 5.59697 5.60072 5.60368 5.61694 5.64968 5.67277 5.68855 5.71480 5.72969 5.73990 5.75147 5.75941 5.77261 5.78223 5.80272 5.81951 5.83383 5.85809 5.86870 5.93866 6.09062 6.41887 6.47326 6.49834 6.52280 6.53949 6.60396 6.64580 6.64662 6.65567 6.66253 6.67280 6.71064 6.74282 6.74966 6.76768 6.81551 6.86543 6.89996 6.91188 6.93261 6.94335 6.95771 6.95950 6.98670 6.99244 6.99880 7.00692 7.01575 7.02809 7.04126 7.06025 7.07437 7.08159 7.09518 7.14032 7.15932 7.18936 7.23900 7.33356 7.37764 7.42822 7.45222 7.48257 7.66123 8.02799 8.05642 14.33004 14.34728 14.35595 14.36294 14.37196 14.37716 14.38492 14.39046 14.40458 14.40811 14.41612 14.42703 14.42776 14.43304 14.43851 14.44755 14.45154 14.45877 14.46595 14.48100 14.48608 14.49296 14.50902 14.61083 14.64900 14.65193 14.65485 14.66586 14.67577 14.68896 14.69473 14.77865 14.95295 15.02770 15.03160 15.03614 15.05307 15.05616 15.08933 15.09163 16.00920 19.34250 19.35299 19.36496 19.36721 19.38106 19.40162 19.42611 19.43989 19.45284 19.48183 19.51814 19.58654 19.59022 19.63275 19.65602 49.97640 50.00204 50.00874 50.01246 50.03491 50.04949 50.05863 50.11617 66.99014 67.06441 67.09376 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.156822 -0.359054 -0.455134 -0.434216 -1.057007 0.522379 0.668303 0.375358 0.283352 -0.769813 0.359290 -0.671109 0.426826 0.424045 0.227573 -0.648685 0.270886 -0.605847 0.314574 -0.610518 0.334013 0.275622 -0.644422 0.237096 0.382476 -0.710079 0.440710 0.266560 -0.00000 -3.7755 1.1232 0.3722 3.9565 -56.6168 -73.8564 -77.7348 6.3565 0.3486 -0.6631 12.7858 -4.4537 -8.3321 6.3565 0.3486 -0.6631 -20.1835 53.4882 6.8168 -35.4171 -47.1850 17.1941 -23.2083 -20.2695 -7.4756 -5.8808 -1342.9407 -950.9382 -695.3515 72.7698 20.7622 0.0621 -9.4529 -81.6673 8.9671 -500.0738 -348.5224 -314.1589 10.5511 39.5976 15.5459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5619661 RMSD=2.695e-09 Dipole=-0.1741738,-1.0649746,-1.1218588 Quadrupole=-2.3746037,-3.9694543,6.344058,-2.0125399,-5.2122752,5.5187316 PG=C01 [X(B1F3H16O8)] 0 1.1566199902 1.2476923085 0.3185674926 0 1.8249160374 2.2651110675 0.9395849208 0 -0.1439197379 1.6820475628 -0.1007125493 0 1.8325115625 0.7423930707 -0.8143375205 0 1.0095435985 0.1040689829 1.2811842481 0 0.6177803056 0.3638166764 2.1779615049 0 0.5158929514 -0.7444395406 0.9336502787 0 1.3440156936 -0.0074204247 -2.298231162 0 -1.1875881007 1.0793525268 -1.5734412116 0 -0.2463358202 -1.9264540004 0.5235831572 0 -1.1922321665 -1.7238985828 0.3815115286 0 -0.2788724343 0.7048268694 3.4257753859 0 -1.1375021863 0.9347323338 2.9917358134 0 0.067531195 -2.3926953943 -0.2817029087 0 -0.0381888641 1.4378534909 4.0001971589 0 0.9083908929 -0.5109819778 -3.0144350846 0 1.305401727 -0.2175687996 -3.8405568693 0 -1.6650028442 0.419779649 -2.1004575695 0 -0.9604336293 -0.0219721602 -2.6027920125 0 -2.3020566067 1.266433714 1.7550891465 0 -2.6302165181 0.488089247 1.2690829355 0 -1.7489309024 1.7252513636 1.1069423822 0 0.5621674209 -3.0012319799 -1.8531995722 0 1.2813826996 -3.6319967934 -1.9486017029 0 0.7798187487 -2.2329300006 -2.4147674031 0 -2.7598362884 -0.9019960601 -0.0537088861 0 -2.4741306326 -0.4772192572 -0.904015152 0 -3.5871085826 -1.3621869803 -0.2249189139