Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization 8h2O-BF3/ CONF144 water 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 scrf=(smd,Solvent=Water) 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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6284,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.929,-1.5211,1.5496;2.0923,1.2688,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1857,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0368,2.5571,.1466;-.3367,2.032,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084101/Gau-11545.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084101/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF144 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 16 16 18 18 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 17 24 19 22 28 23 21 22 24 25 27 28 1.3877 1.4042 1.3881 1.4971 1.0426 1.0415 1.4542 1.4625 0.9628 0.966 0.9939 0.9643 1.6764 0.9954 0.9637 1.6533 0.963 1.8043 0.989 1.7417 1.7781 1.7081 0.9626 0.9838 0.98 0.9627 0.9632 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 19 19 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 22 28 22 28 28 21 22 22 24 25 25 27 28 28 110.2961 111.1813 108.3243 108.9146 109.6429 108.4494 117.1315 115.6956 108.0913 105.8888 107.2502 105.0776 106.9382 108.5679 105.4372 103.6206 101.446 102.9914 104.8341 100.8699 101.8672 101.9859 134.2992 108.5551 104.6147 98.304 104.9487 94.2371 104.2129 104.4249 103.6202 100.59 104.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 18 18 16 18 5 5 10 12 18 18 16 18 6 7 11 13 19 22 24 28 6 7 11 13 19 22 24 28 12 10 26 20 23 20 23 26 12 10 26 20 23 20 23 26 8 3 2 1 8 1 7 5 8 3 2 1 8 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.5287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.54 175.9228 175.8732 168.5901 175.6385 170.0253 167.5387 178.1034 182.6077 180.973 176.5214 181.5151 185.4694 178.1635 179.1105 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 17 17 9 9 19 19 28 28 9 9 22 22 28 28 9 9 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 25 19 25 13 21 13 21 13 21 24 25 24 25 24 25 11 27 11 27 11 27 25.7763 155.106 -94.6339 34.6957 146.5556 -84.1147 -98.777 12.9078 34.1184 145.8032 35.9757 -78.0648 -96.8817 149.0778 -61.3924 45.7225 -173.9996 -66.8848 -66.4903 40.8329 48.7698 156.093 -37.0905 67.0384 68.8484 172.9773 -58.5764 47.9259 -166.771 -60.2687 47.0577 153.5601 -42.64 -147.5781 59.8782 -45.0599 -168.8878 86.1741 5.8632 110.6499 129.7077 -125.5056 -98.2393 6.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 927.5759562518 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= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 45 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00158 0.00244 0.00302 0.00358 0.00402 0.00501 0.00536 0.00629 0.00872 0.00985 0.01365 0.01662 0.01846 0.02000 0.02301 0.02535 0.02789 0.03268 0.03455 0.03589 0.03681 0.04323 0.04727 0.04813 0.05078 0.05404 0.05746 0.05762 0.06062 0.06199 0.06454 0.06947 0.07306 0.07535 0.07799 0.07920 0.08277 0.08456 0.08820 0.09238 0.09803 0.10451 0.11110 0.11748 0.12222 0.12496 0.12607 0.13985 0.14190 0.15717 0.17164 0.22571 0.25115 0.26518 0.31667 0.35690 0.38450 0.41284 0.43176 0.45047 0.47652 0.47897 0.48386 0.50089 0.50412 0.51125 0.52168 0.54242 0.54632 0.54717 0.54806 0.54914 0.55013 0.55767 0.56920 0.69911 1.69781 -1.42377441e-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 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 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 2.63519 2.70560 2.63437 2.81439 1.94602 1.94640 2.85609 2.85755 1.82511 1.83555 1.87211 1.82546 3.26405 1.87273 1.82571 3.25609 1.83475 3.42706 1.85995 3.38948 3.35068 3.39755 1.82548 1.85909 1.85670 1.82412 1.82426 1.85796 1.90699 1.95527 1.88891 1.89564 1.91524 1.90166 2.01477 2.03462 1.92369 1.93065 1.92331 1.84794 1.82570 1.91163 1.84781 1.82544 1.91796 1.79039 1.82188 1.64217 1.74673 1.74922 2.18307 2.20342 1.86645 1.72551 1.82400 1.60567 1.91250 1.83632 1.91773 1.75133 1.83859 3.13847 3.18864 3.09586 3.04345 2.88931 3.02037 2.95749 2.94130 3.13512 3.14652 3.16520 3.02337 3.11986 3.17519 3.19320 3.21753 0.58983 2.88927 -1.48976 0.80968 2.71998 -1.26377 -1.50866 0.54099 0.84589 2.89554 0.62585 -1.34828 -1.72148 2.58757 -1.53995 0.38234 2.66426 -1.69663 -1.05858 0.81184 0.95835 2.82877 -1.47601 0.43251 0.43584 2.34436 -1.08885 0.80910 -2.92335 -1.02540 0.72264 2.62059 -0.68509 -2.51924 0.96781 -0.86635 -2.64757 1.80146 0.33252 2.28809 2.30984 -2.01777 -1.40225 0.55333 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00012 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00016 0.00000 -0.00001 -0.00001 -0.00000 0.00013 -0.00001 0.00000 0.00000 0.00000 -0.00066 -0.00001 0.00001 0.00020 0.00005 -0.00001 -0.00003 0.00006 -0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00005 -0.00006 0.00007 -0.00010 -0.00018 0.00011 -0.00021 0.00003 -0.00003 -0.00009 -0.00001 0.00009 -0.00075 -0.00023 -0.00006 0.00010 0.00007 0.00022 -0.00076 0.00053 0.00013 -0.00013 0.00004 -0.00012 0.00006 0.00004 0.00032 -0.00021 0.00009 0.00021 -0.00016 0.00002 -0.00007 -0.00033 -0.00006 0.00019 -0.00008 0.00026 -0.00022 -0.00002 0.00003 0.00001 0.00015 0.00010 -0.00011 0.00017 -0.00014 0.00007 -0.00024 0.00009 -0.00022 -0.00020 -0.00026 -0.00038 -0.00044 -0.00012 -0.00006 -0.00001 0.00004 -0.00003 0.00008 0.00015 0.00025 0.00004 0.00006 -0.00011 -0.00009 -0.00000 0.00007 -0.00021 -0.00013 -0.00024 -0.00015 -0.00023 -0.00014 0.00001 0.00010 0.00005 0.00009 0.00014 0.00019 0.00045 0.00049 0.00023 0.00050 -0.00010 0.00016 -0.00006 0.00021 0.00001 -0.00010 0.00004 0.00006 0.00000 -0.00001 -0.00005 0.00006 -0.00000 0.00000 -0.00002 0.00000 0.00015 -0.00003 0.00000 0.00007 -0.00000 -0.00035 -0.00001 -0.00013 -0.00006 0.00007 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00003 -0.00016 0.00001 0.00001 0.00015 -0.00015 -0.00004 0.00003 -0.00016 -0.00002 -0.00002 -0.00045 -0.00015 -0.00000 0.00010 0.00014 0.00001 -0.00029 0.00015 -0.00003 -0.00010 0.00000 0.00010 -0.00001 0.00001 0.00016 -0.00004 -0.00000 0.00019 0.00019 -0.00001 -0.00001 0.00004 0.00012 0.00015 -0.00026 -0.00001 0.00015 -0.00001 -0.00003 0.00015 0.00020 -0.00016 0.00007 0.00007 -0.00008 0.00007 -0.00008 0.00001 -0.00014 0.00014 0.00013 -0.00007 -0.00008 0.00002 0.00007 0.00010 0.00015 -0.00025 -0.00023 -0.00013 -0.00010 -0.00014 -0.00018 -0.00032 -0.00036 -0.00001 0.00003 -0.00024 -0.00019 0.00023 0.00018 0.00019 0.00014 0.00054 0.00049 -0.00021 -0.00026 -0.00010 -0.00015 -0.00043 -0.00049 -0.00002 0.00008 -0.00009 0.00001 -0.00023 -0.00012 0.00001 -0.00023 0.00012 0.00004 0.00002 -0.00001 -0.00006 0.00022 -0.00000 -0.00001 -0.00003 0.00000 0.00028 -0.00003 0.00000 0.00007 0.00000 -0.00101 -0.00002 -0.00013 0.00014 0.00012 -0.00002 -0.00001 0.00009 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 -0.00003 0.00005 0.00006 -0.00009 -0.00009 -0.00009 -0.00017 0.00026 -0.00035 -0.00001 0.00000 -0.00025 -0.00003 0.00007 -0.00120 -0.00039 -0.00006 0.00020 0.00021 0.00024 -0.00104 0.00068 0.00010 -0.00023 0.00005 -0.00002 0.00005 0.00005 0.00048 -0.00026 0.00009 0.00041 0.00002 0.00001 -0.00007 -0.00029 0.00006 0.00034 -0.00034 0.00025 -0.00007 -0.00003 -0.00000 0.00016 0.00035 -0.00006 -0.00004 0.00024 -0.00022 0.00014 -0.00032 0.00010 -0.00036 -0.00006 -0.00013 -0.00044 -0.00051 -0.00010 0.00000 0.00009 0.00019 -0.00028 -0.00015 0.00002 0.00015 -0.00010 -0.00012 -0.00042 -0.00045 -0.00002 0.00010 -0.00045 -0.00033 -0.00001 0.00003 -0.00003 0.00001 0.00055 0.00060 -0.00016 -0.00017 0.00004 0.00003 0.00002 0.00001 0.00021 0.00057 -0.00019 0.00018 -0.00028 0.00008 2.63520 2.70537 2.63449 2.81443 1.94604 1.94639 2.85602 2.85777 1.82511 1.83554 1.87208 1.82546 3.26433 1.87270 1.82571 3.25616 1.83476 3.42606 1.85993 3.38936 3.35082 3.39767 1.82547 1.85908 1.85679 1.82411 1.82425 1.85794 1.90706 1.95521 1.88888 1.89569 1.91530 1.90157 2.01468 2.03453 1.92352 1.93090 1.92296 1.84793 1.82570 1.91137 1.84778 1.82550 1.91676 1.79000 1.82182 1.64238 1.74694 1.74945 2.18203 2.20409 1.86655 1.72528 1.82404 1.60565 1.91254 1.83636 1.91822 1.75107 1.83868 3.13888 3.18866 3.09587 3.04338 2.88902 3.02043 2.95783 2.94096 3.13536 3.14645 3.16518 3.02337 3.12002 3.17554 3.19314 3.21749 0.59007 2.88905 -1.48962 0.80935 2.72008 -1.26413 -1.50873 0.54086 0.84545 2.89503 0.62575 -1.34828 -1.72139 2.58776 -1.54023 0.38219 2.66428 -1.69648 -1.05868 0.81172 0.95793 2.82832 -1.47603 0.43261 0.43539 2.34403 -1.08886 0.80914 -2.92338 -1.02539 0.72320 2.62119 -0.68524 -2.51941 0.96785 -0.86632 -2.64755 1.80147 0.33272 2.28867 2.30965 -2.01759 -1.40253 0.55341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.001756 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.850883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 16 16 18 18 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 17 24 19 22 28 23 21 22 24 25 27 28 1.3945 1.4317 1.394 1.4893 1.0298 1.03 1.5114 1.5122 0.9658 0.9713 0.9907 0.966 1.7273 0.991 0.9661 1.723 0.9709 1.8135 0.9842 1.7936 1.7731 1.7979 0.966 0.9838 0.9825 0.9653 0.9654 0.9832 -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 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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 19 19 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 22 28 22 28 28 21 22 22 24 25 25 27 28 28 109.2624 112.0286 108.2265 108.6122 109.7351 108.957 115.4379 116.5751 110.2194 110.6178 110.1975 105.8793 104.605 109.5281 105.872 104.5898 109.8908 102.5819 104.386 94.0897 100.0804 100.2228 125.0809 126.2465 106.9396 98.8647 104.5073 91.9978 109.5781 105.2133 109.8781 100.3436 105.3435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 12 18 18 16 18 5 5 10 12 18 18 16 6 7 11 13 19 22 24 28 6 7 11 13 19 22 24 12 10 26 20 23 20 23 26 12 10 26 20 23 20 23 8 3 2 1 8 1 7 5 8 3 2 1 8 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.8211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6958 177.3799 174.377 165.5452 173.0543 169.4518 168.5241 179.629 180.2824 181.3527 173.2262 178.7547 181.9248 182.9571 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 17 17 9 9 19 19 28 28 9 9 22 22 28 28 9 9 19 19 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 25 19 25 13 21 13 21 13 21 24 25 24 25 24 25 11 27 11 27 11 33.7948 165.5431 -85.3571 46.3911 155.8433 -72.4084 -86.4401 30.9963 48.466 165.9024 35.8587 -77.2509 -98.6336 148.2568 -88.2327 21.9063 152.651 -97.2099 -60.6523 46.5148 54.9095 162.0766 -84.5693 24.7809 24.9718 134.3219 -62.3862 46.3583 -167.4954 -58.7509 41.4044 150.1489 -39.2525 -144.342 55.4513 -49.6382 -151.6944 103.2161 19.0518 131.098 132.3442 -115.6096 -80.3429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0288472861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:1.1149,-1.4399,.8465;2.084,-.4547,.9731;.6154,-1.466,-.4655;1.6285,-2.6915,1.1575;.004,-1.1329,1.802;-.1241,-.1356,2.0775;-.9289,-1.5211,1.5496;2.0923,1.2687,-1.5311;-.6196,.0372,-1.0598;-2.262,-2.0072,1.1953;-2.7329,-1.2345,.7838;-.3759,1.2363,2.4889;-.1858,1.8147,1.7014;-2.1532,-2.6445,.4798;.2783,1.4828,3.1522;2.3022,.9635,-2.4198;2.2604,.0042,-2.3459;-1.1502,.8167,-1.2695;-.8863,1.0624,-2.1905;.0924,2.6552,.3051;1.0367,2.5571,.1466;-.3367,2.0321,-.3237;-.1215,1.5368,-3.6422;.7834,1.3687,-3.3056;-.2006,2.4963,-3.6485;-3.4236,.1325,.1023;-3.4224,.7708,.8236;-2.6968,.4287,-.4826; 0.000000 1.387699 0.000000 1.404184 2.291127 0.000000 1.388142 2.290128 2.272086 0.000000 1.497071 2.339493 2.371975 2.341685 0.000000 2.179855 2.489436 2.963770 3.232763 1.042580 0.000000 2.162909 3.247649 2.539403 2.839678 1.041538 1.687062 0.000000 3.734348 3.040025 3.285673 4.809085 4.608529 4.461751 5.138308 0.000000 2.970615 3.418212 2.034188 4.173255 3.154041 3.180936 3.055040 3.015471 0.000000 3.441939 4.620282 3.366066 3.950377 2.503430 2.975162 1.462466 6.093023 3.458704 0.000000 3.853765 4.883237 3.581231 4.613412 2.921873 3.112354 1.980570 5.908296 3.079384 0.993949 0.000000 3.475887 3.347841 4.124738 4.606265 2.495843 1.454187 2.965054 4.717386 3.753736 3.968713 3.816717 0.000000 3.607627 3.291249 4.012534 4.888062 2.955425 1.987194 3.421012 3.992118 3.312432 4.378783 4.077708 0.995410 0.000000 3.502306 4.795030 3.153995 3.842187 2.947285 3.600604 1.976134 6.114093 3.451729 0.964305 1.554499 4.717581 5.024723 0.000000 3.815454 3.429632 4.679362 4.819342 2.956337 1.983904 3.612360 5.026904 4.542775 4.739424 4.696791 0.963703 1.558926 5.485244 0.000000 4.225503 3.683876 3.544994 5.158465 5.244041 5.226954 5.689434 0.962788 3.353245 6.536480 6.359774 5.598384 4.888650 6.424675 5.950853 0.000000 3.686333 3.355230 2.898842 4.465387 4.856841 5.027117 5.260515 1.513624 3.154216 6.085832 6.021814 5.642949 5.063787 5.871994 6.028527 0.963020 0.000000 3.834159 4.135954 2.995736 5.091065 3.816707 3.628004 3.669036 3.284333 0.966003 3.909667 3.305857 3.860202 3.279130 4.005792 4.694221 3.641979 3.667548 0.000000 4.414755 4.597055 3.409324 5.623612 4.642397 4.498006 4.545852 3.057702 1.549381 4.772664 4.187184 4.710323 4.025366 4.741019 5.484249 3.198295 3.323505 0.989042 0.000000 4.255421 3.752921 4.225135 5.627913 4.074078 3.313126 4.475892 3.048609 3.037083 5.298402 4.831275 2.646007 1.653291 5.758490 3.084617 3.894952 4.330811 2.720966 3.118146 0.000000 4.058541 3.294044 4.091110 5.377685 4.174065 3.510939 4.739639 2.364030 3.247830 5.728328 5.384462 3.037525 2.112620 6.110923 3.280717 3.275218 3.771801 3.133207 3.375476 0.962632 0.000000 3.940909 3.704745 3.628047 5.326099 3.827693 3.241836 4.060169 2.817892 2.145069 4.725390 4.199879 2.923210 2.042288 5.080919 3.572302 3.535424 3.866007 1.741720 2.174230 0.983756 1.543696 0.000000 5.526158 5.489244 4.432967 6.631597 6.064847 5.959231 6.079301 3.070738 3.027471 6.367339 5.838654 6.143732 5.351242 6.213133 6.806361 2.774402 3.114906 2.684510 1.708086 4.108304 4.091117 3.362199 0.000000 5.023768 4.829483 4.016166 6.092469 5.740451 5.662568 5.903904 2.207255 2.963890 6.397565 5.988716 5.910824 5.119441 6.249737 6.478524 1.804315 2.228047 2.861707 2.031095 3.894918 3.659786 3.253730 0.980017 0.000000 6.117947 5.940291 5.147490 7.304507 6.551363 6.302367 6.609852 3.353716 3.594949 6.927666 6.322750 6.267825 5.393166 6.876326 6.892431 3.181684 3.736780 3.063056 2.156834 3.967648 3.992125 3.359839 0.962741 1.535375 0.000000 4.860438 5.606784 4.380695 5.883121 4.029650 3.854785 3.324474 5.863793 3.036783 2.668675 1.676386 4.025177 3.983760 3.077025 4.982826 6.311583 6.190094 2.741924 3.543920 4.332075 5.076891 3.649481 5.186281 5.553460 5.481218 0.000000 5.047294 5.643115 4.792609 6.132746 4.040001 3.643134 3.463747 6.017084 3.455683 3.033459 2.120977 3.502970 3.512298 3.659738 4.429928 6.582445 6.551938 3.089723 3.949928 4.021623 4.851119 3.525476 5.605986 5.924318 5.775606 0.963218 0.000000 4.448259 5.074943 3.815791 5.579691 3.866771 3.673015 3.325175 4.973964 2.191155 2.989588 2.090817 3.855939 3.605028 3.265938 4.813913 5.387803 5.312735 1.778076 2.568303 3.654742 4.343381 2.857643 4.224119 4.578716 4.530861 0.978833 1.532968 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:-1.2861,-1.4757,-.2652;-.6489,-2.1098,.792;-.3442,-1.0408,-1.2114;-2.1904,-2.325,-.8879;-2.0367,-.2986,.2755;-1.6849,.1234,1.1615;-2.2156,.4725,-.4014;2.3512,-1.6793,.5557;.8179,.5641,-.7516;-2.4356,1.5947,-1.313;-1.7284,2.2602,-1.101;-1.2386,.777,2.3815;-.2437,.7438,2.381;-2.2299,1.285,-2.2027;-1.5127,.2416,3.1344;2.9064,-1.993,-.1656;2.2738,-2.2322,-.8512;1.3602,1.2941,-.4257;2.2755,1.0894,-.7395;1.4013,.6872,2.2264;1.6191,-.2484,2.2892;1.4613,.8979,1.2674;3.8254,.4589,-1.0827;3.6041,-.4463,-.7791;4.3853,.8155,-.3854;-.4912,3.3028,-.6622;-.6835,3.508,.2591;.2622,2.6794,-.618; 0.5546538 0.4471944 0.3589908 -24.64791 -24.64599 -24.64245 -19.15016 -19.13904 -19.13603 -19.13564 -19.12893 -19.12820 -19.12789 -19.12784 -6.86062 -1.20694 -1.16218 -1.15914 -1.05586 -1.03452 -1.03239 -1.02872 -1.01971 -1.01290 -1.01123 -1.00261 -0.58870 -0.57349 -0.54700 -0.54550 -0.54259 -0.54007 -0.53639 -0.53426 -0.53343 -0.52704 -0.50872 -0.49936 -0.44398 -0.43625 -0.42706 -0.42417 -0.41840 -0.41660 -0.40518 -0.40359 -0.39860 -0.39473 -0.38667 -0.38358 -0.37188 -0.36130 -0.33794 -0.33518 -0.33360 -0.33049 -0.32772 -0.32654 -0.32237 -0.01087 0.01665 0.02362 0.02575 0.05629 0.05981 0.07099 0.07961 0.08681 0.09760 0.12102 0.12562 0.12937 0.13176 0.13338 0.13868 0.14255 0.15385 0.15830 0.16984 0.17249 0.17417 0.18012 0.18382 0.19420 0.20029 0.20339 0.20752 0.21407 0.22105 0.22143 0.22749 0.22819 0.24245 0.24745 0.25040 0.25657 0.26319 0.26747 0.26946 0.27675 0.28285 0.28701 0.28971 0.29395 0.30099 0.30797 0.30984 0.31240 0.31590 0.32927 0.34306 0.34855 0.35519 0.36233 0.37246 0.39377 0.39722 0.40535 0.41763 0.42367 0.43277 0.44271 0.46405 0.48738 0.49706 0.50297 0.51048 0.52170 0.53570 0.54389 0.54709 0.55357 0.56304 0.56746 0.57536 0.58215 0.59070 0.61345 0.61572 0.62771 0.63085 0.65280 0.67083 0.68595 0.69538 0.71223 0.76990 0.92244 0.93735 0.94806 0.95271 0.95966 0.97406 0.98332 0.98884 1.00252 1.00574 1.01762 1.02270 1.02305 1.04177 1.04758 1.05568 1.06845 1.08346 1.09523 1.09864 1.11116 1.11755 1.13501 1.16425 1.17285 1.21371 1.22273 1.23654 1.25103 1.26975 1.28336 1.28850 1.29959 1.30357 1.31870 1.33163 1.33653 1.34055 1.34557 1.36011 1.37255 1.39003 1.39512 1.39699 1.40184 1.41604 1.41855 1.42887 1.44739 1.45289 1.46396 1.47511 1.48466 1.50363 1.50681 1.52188 1.54604 1.55312 1.56659 1.59012 1.60290 1.61881 1.63230 1.63585 1.63979 1.66068 1.67469 1.69321 1.70927 1.73121 1.74377 1.74659 1.77126 1.80813 1.82557 1.85305 1.88566 1.98036 1.99581 2.00909 2.01636 2.02094 2.02534 2.03795 2.05388 2.07118 2.13574 2.14120 2.17484 2.27641 2.29373 2.31409 2.33090 2.34026 2.36752 2.38128 2.39703 2.42530 2.45105 2.50595 2.61659 2.62735 2.63398 2.64720 2.65026 2.66282 2.69478 2.72800 2.74429 2.75734 2.79250 2.81368 2.83725 2.85820 2.87355 2.89066 3.07155 3.08296 3.08761 3.10043 3.10915 3.11746 3.12590 3.13167 3.15023 3.15651 3.17396 3.18854 3.20990 3.23173 3.23329 3.28616 3.30278 3.30575 3.31301 3.31455 3.33049 3.34264 3.36297 3.48461 3.58400 3.65428 3.69960 3.70950 3.71932 3.73161 3.75947 3.77704 3.80294 3.80632 3.81013 3.83147 3.83841 3.85239 3.87705 3.88516 3.89303 3.90770 3.91510 3.92956 3.93612 3.94872 3.96603 3.98699 3.99708 4.10506 4.25856 4.27462 4.39233 4.65018 4.65804 4.99787 4.99917 5.00197 5.01006 5.02481 5.03215 5.10480 5.12905 5.35563 5.37344 5.38960 5.40948 5.41675 5.43021 5.49692 5.60062 5.60713 5.64837 5.65915 5.66633 5.67581 5.69310 5.71501 5.84633 6.31601 6.32687 6.34802 6.40651 6.42113 6.44759 6.45146 6.59101 6.61591 14.57482 49.87238 49.87967 49.89389 49.89915 49.92461 49.94767 49.96453 49.97138 66.82946 66.84064 66.85124 1-A. 3.9489 2.6925 3.9297 6.1876 -85.0867 -95.7223 -69.9607 -5.8786 1.8507 -1.2910 -1.4968 -12.1324 13.6292 -5.8786 1.8507 -1.2910 38.0857 4.1034 15.2790 18.2701 25.0253 37.2916 -34.1063 -19.7222 17.6520 6.6238 -1935.4668 -1508.4247 -635.5746 123.6581 95.8189 -7.3545 105.1148 -11.7766 -62.3418 -634.7996 -464.7734 -382.8661 -1.4120 -38.9175 -43.1460 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; 0.000000 1.394482 0.000000 1.431741 2.304725 0.000000 1.394048 2.312185 2.295058 0.000000 1.489310 2.337044 2.389135 2.347411 0.000000 2.143837 2.485635 2.882840 3.244441 1.029789 0.000000 2.156718 3.264975 2.621911 2.761696 1.029990 1.689531 0.000000 4.008010 3.474747 3.308099 4.975394 4.990127 4.882205 5.541282 0.000000 2.953698 3.639995 1.885768 4.024250 3.091909 3.146621 2.968652 3.560367 0.000000 3.498927 4.721879 3.573114 3.843771 2.541456 3.044461 1.512150 6.604213 3.448107 0.000000 3.921763 5.081971 3.684113 4.477691 3.041141 3.333624 2.079199 6.464307 3.043976 0.990677 0.000000 3.453040 3.328879 3.992242 4.662341 2.541150 1.511376 3.051926 5.105567 3.765582 4.147439 4.199909 0.000000 3.520072 3.261761 3.767112 4.858994 2.949576 2.005417 3.465658 4.337348 3.329696 4.546988 4.445621 0.991008 0.000000 3.657676 4.999266 3.617607 3.704801 3.023918 3.726932 2.056303 6.816567 3.726676 0.965990 1.561493 4.965875 5.309469 0.000000 3.792994 3.370134 4.544871 4.912442 3.007469 2.047885 3.691686 5.385322 4.575786 4.897306 5.062631 0.966123 1.561789 5.685912 0.000000 3.830748 3.609085 2.872466 4.664318 4.906451 4.968876 5.328010 0.965806 3.193119 6.259132 6.106190 5.420240 4.717904 6.353148 5.812072 0.000000 2.891895 2.857422 1.909154 3.751918 3.985182 4.140353 4.394230 1.532274 2.530969 5.357085 5.278765 4.773589 4.187838 5.444512 5.206637 0.970910 0.000000 3.845640 4.402473 2.841302 4.973285 3.799926 3.654524 3.620679 3.867319 0.971331 3.915371 3.303993 3.940558 3.392562 4.291271 4.802783 3.593891 3.138079 0.000000 4.386984 4.850534 3.188222 5.452137 4.596627 4.501378 4.468933 3.571600 1.545079 4.751757 4.134153 4.768564 4.110183 5.005082 5.574753 3.202011 2.976651 0.984241 0.000000 4.087211 3.746680 3.779004 5.475427 4.023219 3.325106 4.454955 3.217074 2.966276 5.406793 5.091288 2.706749 1.723048 6.035062 3.180761 3.677535 3.452320 2.772411 3.127409 0.000000 3.817801 3.254171 3.515409 5.156873 4.084632 3.515787 4.656292 2.380267 3.114815 5.753675 5.540646 3.133879 2.207258 6.284589 3.442755 2.977458 2.841749 3.136364 3.328719 0.966004 0.000000 3.853006 3.837147 3.274763 5.208496 3.793954 3.256317 4.033444 3.207934 2.099789 4.805754 4.386404 2.970782 2.111675 5.374708 3.655950 3.412135 3.103513 1.793636 2.193737 0.983787 1.541794 0.000000 5.427274 5.675578 4.110163 6.365213 6.002804 5.964991 6.002741 3.264184 3.053247 6.369985 5.812259 6.216660 5.437192 6.480538 6.903854 2.784482 3.085348 2.761804 1.797905 4.093375 3.978525 3.395575 0.000000 4.836203 4.937371 3.579449 5.763669 5.585197 5.570031 5.731616 2.326688 2.919012 6.309389 5.884487 5.875815 5.089992 6.418134 6.472714 1.813523 2.235765 2.881247 2.078697 3.764106 3.437266 3.193699 0.982524 0.000000 6.086478 6.186552 4.853566 7.119617 6.590006 6.419647 6.639881 3.498820 3.689425 7.043397 6.438643 6.456156 5.596992 7.242075 7.107700 3.251929 3.695016 3.226637 2.308101 4.076875 4.008312 3.506974 0.965284 1.547539 0.000000 5.006107 5.995867 4.387484 5.794326 4.288774 4.300266 3.510133 6.510990 3.000784 2.717135 1.727259 4.732271 4.700773 3.140086 5.689110 6.158829 5.518673 2.741922 3.434141 4.898188 5.502700 4.064767 5.109278 5.446851 5.594424 0.000000 5.523367 6.398520 5.041795 6.401926 4.627499 4.452964 3.905185 6.964711 3.590305 3.174305 2.247054 4.611045 4.623978 3.772150 5.556195 6.724097 6.112820 3.190976 3.930891 4.927054 5.656925 4.195477 5.640050 5.997292 5.996426 0.965358 0.000000 4.552811 5.423045 3.782532 5.483203 4.028206 3.968446 3.427785 5.594726 2.165705 3.037943 2.135397 4.336376 4.124532 3.467442 5.296700 5.264868 4.684761 1.773104 2.473586 4.071121 4.639790 3.181478 4.191315 4.507460 4.658773 0.983191 1.549474 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:-1.2471,-1.3502,-.5224;-.8744,-2.3476,.3781;-.0713,-.7646,-1.092;-2.0411,-1.8478,-1.5545;-2.015,-.3138,.2221;-1.7173,-.1567,1.1954;-2.1568,.5872,-.2566;2.5943,-2.2257,.213;.7997,.778,-.4455;-2.4187,1.9234,-.9141;-1.6607,2.5425,-.7602;-1.2727,.0805,2.6202;-.288,-.0292,2.5963;-2.4826,1.8169,-1.8721;-1.604,-.6302,3.1845;2.5422,-1.8866,-.6898;1.6225,-1.591,-.7873;1.3538,1.4317,.0117;2.2563,1.2847,-.3522;1.4112,-.1023,2.3204;1.6048,-.9891,1.9899;1.4605,.4736,1.5242;3.8085,.5819,-.9263;3.4719,-.3351,-.821;4.4823,.6845,-.2428;-.309,3.5664,-.4317;-.4479,4.0367,.3998;.38,2.8924,-.2375; 0.5358910 0.4569331 0.3684976 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= 1.61D-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 1.55363282e+00 1.05930296e+00 1.54606564e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.006534809 0.001619464 0.004208158 0.005470413 0.006892373 0.000958578 -0.004663034 0.002479446 -0.009008484 0.004002559 -0.008701447 0.002468797 -0.001803835 0.000434719 0.001205766 0.001369058 -0.003427782 -0.001622504 0.004637057 0.000981190 0.000447667 -0.000188063 0.001937834 0.003966426 0.003174715 -0.004276817 0.001436687 -0.002631211 -0.001275561 0.000517806 -0.000316336 -0.000134431 0.000074269 -0.001902234 0.001603245 0.000933656 -0.000113615 0.000501663 0.000276547 0.000003875 -0.002262499 -0.001169451 0.001314621 0.000646126 0.002454612 0.000302271 0.001336326 -0.002934685 0.000318034 -0.004069824 -0.000027429 -0.001744073 0.000934551 -0.000072259 -0.000734704 -0.000131565 0.000427043 -0.001075187 0.002657711 0.000898594 0.003023229 0.000165405 -0.000844171 -0.001481089 -0.001674695 -0.001806150 -0.001103141 -0.001160386 -0.002139591 0.002294305 -0.000642746 0.000621992 -0.000693967 0.003228573 -0.001129494 -0.002251888 -0.000970011 -0.000213851 -0.001068058 0.002174644 0.002092470 0.002395107 0.001134493 -0.002020999 0.009008484 0.002638583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.554020705825 -936.554023903806 -0.000003197981 -936.554023906959 -0.000000003153 -936.554023940447 -0.000000033488 -936.554023940931 -0.000000000485 -936.554023940963 -0.000000000031 -936.554023941 6 9.335039929592e+02 -4.076029624555e+03 1.277573460027e+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) PT32011.700S Fri May 5 10:58:09 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 0.997710 -0.455150 -0.440056 -0.406824 -0.939857 0.575584 0.576876 0.294517 0.333191 -0.759390 0.456746 -0.772355 0.467695 0.322531 0.331498 -0.558424 0.294484 -0.820603 0.481946 -0.721750 0.307360 0.430684 -0.718963 0.397772 0.314660 -0.669564 0.298277 0.381410 -0.00000 -24.66078 -24.65134 -24.64908 -19.16479 -19.13676 -19.13633 -19.13349 -19.12925 -19.12789 -19.12669 -19.12538 -6.87310 -1.21154 -1.16862 -1.16506 -1.06549 -1.03066 -1.02878 -1.02362 -1.01863 -1.01086 -1.00929 -1.00214 -0.59785 -0.58599 -0.55064 -0.54577 -0.54420 -0.54147 -0.53552 -0.53269 -0.53036 -0.52498 -0.51289 -0.50208 -0.44451 -0.43713 -0.43331 -0.42373 -0.42159 -0.41340 -0.40603 -0.40333 -0.39983 -0.39411 -0.39070 -0.38339 -0.37886 -0.37012 -0.34123 -0.33530 -0.33265 -0.32884 -0.32698 -0.32593 -0.32098 -0.00904 0.01642 0.02528 0.02660 0.05793 0.05970 0.07378 0.07840 0.09546 0.09954 0.11023 0.12841 0.13065 0.13421 0.13627 0.13870 0.14420 0.15364 0.15877 0.16388 0.17171 0.17717 0.18249 0.18845 0.19169 0.19903 0.20162 0.20748 0.21331 0.21611 0.21776 0.22488 0.23326 0.24479 0.24586 0.24687 0.25432 0.25791 0.26143 0.26538 0.27178 0.27673 0.28091 0.28743 0.29460 0.29771 0.30260 0.30835 0.31090 0.31443 0.32371 0.33256 0.34149 0.34955 0.36019 0.36444 0.37141 0.38098 0.39626 0.41313 0.42817 0.43529 0.45159 0.47201 0.48010 0.49762 0.50332 0.50922 0.51898 0.53246 0.53829 0.54624 0.55205 0.55818 0.56794 0.57821 0.58555 0.59002 0.59424 0.61463 0.64449 0.64969 0.66610 0.67180 0.68776 0.69253 0.69941 0.77234 0.93565 0.93801 0.95099 0.95895 0.96525 0.96678 0.97738 0.99040 0.99612 1.01045 1.01704 1.02605 1.03404 1.04142 1.04746 1.06668 1.07163 1.08342 1.08511 1.10266 1.11466 1.13034 1.13439 1.15251 1.17095 1.19500 1.23284 1.24795 1.25772 1.26552 1.27548 1.28694 1.29293 1.30143 1.31099 1.31863 1.33153 1.33964 1.34326 1.35389 1.36221 1.37687 1.38576 1.39408 1.40047 1.40467 1.41985 1.42709 1.43344 1.44584 1.46108 1.46350 1.48201 1.48797 1.50173 1.51215 1.52931 1.54954 1.56038 1.56129 1.58416 1.59481 1.61336 1.62602 1.63903 1.64949 1.66728 1.67833 1.71181 1.73579 1.74491 1.77171 1.77618 1.79989 1.80097 1.86379 1.89041 1.97032 1.99936 2.01803 2.01845 2.02390 2.03634 2.04352 2.07127 2.09273 2.13138 2.17840 2.21799 2.25527 2.28779 2.30253 2.31383 2.34655 2.35057 2.37207 2.38763 2.42112 2.44859 2.52641 2.58101 2.59800 2.59850 2.61440 2.64537 2.66447 2.70884 2.71960 2.73552 2.75577 2.76979 2.78733 2.81303 2.82412 2.83938 2.87248 3.07139 3.08018 3.09200 3.09975 3.10339 3.12195 3.12730 3.13775 3.13976 3.15796 3.16314 3.16838 3.19202 3.21448 3.22865 3.25761 3.29071 3.30180 3.30854 3.31639 3.32147 3.32771 3.37687 3.47176 3.60569 3.66528 3.69983 3.71191 3.71830 3.72923 3.76867 3.78252 3.79370 3.79666 3.80859 3.81904 3.83306 3.83850 3.87311 3.87934 3.89695 3.90123 3.90724 3.92338 3.92657 3.93291 3.95215 3.97048 3.97398 4.08361 4.23584 4.24893 4.38273 4.63783 4.65347 4.98866 4.99222 5.00769 5.01460 5.01958 5.02465 5.08103 5.16160 5.34704 5.35939 5.39065 5.39641 5.41360 5.43087 5.47168 5.55808 5.63390 5.64101 5.65289 5.65550 5.66808 5.68641 5.71132 5.79806 6.31669 6.32574 6.34654 6.41215 6.42625 6.43537 6.52706 6.59997 6.66542 14.54689 49.86845 49.87573 49.88303 49.89658 49.91560 49.93207 49.94828 49.96195 66.83051 66.83635 66.85428 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 0.932125 -0.407208 -0.412949 -0.394121 -0.898324 0.567589 0.590371 0.310562 0.359952 -0.754772 0.452262 -0.756345 0.449023 0.320753 0.330151 -0.643754 0.316825 -0.814463 0.451182 -0.687088 0.297832 0.391846 -0.734404 0.413310 0.319105 -0.730860 0.315968 0.415431 -0.00000 1.03907336e+00 8.19324873e-01 2.12357175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6411 2.0825 5.3976 6.3597 -76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189 3.3315 -4.3030 0.9716 -8.5054 6.5540 -9.5189 51.6783 19.2728 2.3109 12.8767 0.1238 43.6593 -42.4351 -9.8080 46.3590 11.0719 -1631.3763 -1399.7905 -778.8428 29.5157 155.3796 -43.3260 88.4982 -32.7687 -99.6883 -560.6067 -472.9584 -360.5681 -61.2740 26.7073 -18.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5540239 8.413E-9 1.769E-5 -0.8852571,3.8360975,-2.9508404,10.3516732,-0.9974403,-1.4163525 C01 [X(B1F3H16O8)] -0.5903716 2.4014951 0.3805344 -0.000011368 0.000027335 -0.000072528 -0.000001444 0.000006384 0.000013301 0.000012941 -0.000004789 0.000059228 0.000007706 -0.000011366 0.000022269 -0.000041248 0.000000535 0.000035823 0.000014061 0.000010263 -0.000011698 0.000016054 -0.000010373 -0.000001812 -0.000005425 0.000005575 -0.000003795 0.000011581 0.000001971 -0.000007625 -0.000019909 0.000032879 0.000001205 0.000004571 -0.000032043 -0.000004356 -0.000024322 0.000029478 -0.000017166 -0.000014330 -0.000015681 0.000017219 0.000010706 0.000003451 -0.000001300 -0.000005231 -0.000005101 -0.000004173 0.000025753 -0.000004073 -0.000004567 -0.000010978 0.000004658 0.000001473 0.000001037 -0.000022846 0.000010079 0.000002856 -0.000003473 0.000007780 -0.000000229 0.000017206 -0.000018102 -0.000009798 0.000000322 0.000011449 -0.000005167 -0.000002416 -0.000008989 0.000003757 -0.000001220 -0.000004087 0.000040374 -0.000018526 0.000022659 0.000006483 -0.000013021 -0.000001786 -0.000001128 0.000007062 0.000001262 -0.000005659 -0.000003501 -0.000023530 -0.000001645 0.000001308 -0.000018232 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization 8h2O-BF3/ CONF144 water 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; Optimization 8h2O-BF3/ CONF144 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/water/CONF144/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 16 16 18 18 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 17 24 19 22 28 23 21 22 24 25 27 28 1.3945 1.4317 1.394 1.4893 1.0298 1.03 1.5114 1.5122 0.9658 0.9713 0.9907 0.966 1.7273 0.991 0.9661 1.723 0.9709 1.8135 0.9842 1.7936 1.7731 1.7979 0.966 0.9838 0.9825 0.9653 0.9654 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 19 19 22 13 13 21 19 19 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 22 28 22 28 28 21 22 22 24 25 25 27 28 28 109.2624 112.0286 108.2265 108.6122 109.7351 108.957 115.4379 116.5751 110.2194 110.6178 110.1975 105.8793 104.605 109.5281 105.872 104.5898 109.8908 102.5819 104.386 94.0897 100.0804 100.2228 125.0809 126.2465 106.9396 98.8647 104.5073 91.9978 109.5781 105.2133 109.8781 100.3436 105.3435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 18 18 16 18 5 5 10 12 18 18 16 18 6 7 11 13 19 22 24 28 6 7 11 13 19 22 24 28 12 10 26 20 23 20 23 26 12 10 26 20 23 20 23 26 8 3 2 1 8 1 7 5 8 3 2 1 8 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.8211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6958 177.3799 174.377 165.5452 173.0543 169.4518 168.5241 179.629 180.2824 181.3527 173.2262 178.7547 181.9248 182.9571 184.3508 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 17 17 9 9 19 19 28 28 9 9 22 22 28 28 9 9 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 25 19 25 13 21 13 21 13 21 24 25 24 25 24 25 11 27 11 27 11 27 33.7948 165.5431 -85.3571 46.3911 155.8433 -72.4084 -86.4401 30.9963 48.466 165.9024 35.8587 -77.2509 -98.6336 148.2568 -88.2327 21.9063 152.651 -97.2099 -60.6523 46.5148 54.9095 162.0766 -84.5693 24.7809 24.9718 134.3219 -62.3862 46.3583 -167.4954 -58.7509 41.4044 150.1489 -39.2525 -144.342 55.4513 -49.6382 -151.6944 103.2161 19.0518 131.098 132.3442 -115.6096 -80.3429 31.7033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00044 0.00085 0.00183 0.00207 0.00233 0.00282 0.00330 0.00357 0.00503 0.00531 0.00655 0.00750 0.00794 0.00854 0.00887 0.00961 0.01043 0.01059 0.01165 0.01212 0.01320 0.01355 0.01452 0.01611 0.01687 0.01899 0.02013 0.02057 0.02151 0.02221 0.02332 0.02344 0.02419 0.02588 0.02803 0.03175 0.03412 0.04034 0.04492 0.04910 0.05171 0.05324 0.06227 0.06597 0.06859 0.07225 0.07373 0.08600 0.08819 0.09554 0.11603 0.14730 0.16529 0.19426 0.25634 0.28924 0.29581 0.32971 0.34216 0.38614 0.40428 0.42116 0.43056 0.44420 0.45367 0.46643 0.47436 0.48957 0.49628 0.50044 0.52350 0.52421 0.52462 0.52589 0.52647 0.55577 1.32675 Angle between quadratic step and forces= 74.29 degrees. 1 2 3 0.00232851 0.00000554 0.00000000 0.00000270 0.00000078 0.00000078 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 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 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 2.63519 2.70560 2.63437 2.81439 1.94602 1.94640 2.85609 2.85755 1.82511 1.83555 1.87211 1.82546 3.26405 1.87273 1.82571 3.25609 1.83475 3.42706 1.85995 3.38948 3.35068 3.39755 1.82548 1.85909 1.85670 1.82412 1.82426 1.85796 1.90699 1.95527 1.88891 1.89564 1.91524 1.90166 2.01477 2.03462 1.92369 1.93065 1.92331 1.84794 1.82570 1.91163 1.84781 1.82544 1.91796 1.79039 1.82188 1.64217 1.74673 1.74922 2.18307 2.20342 1.86645 1.72551 1.82400 1.60567 1.91250 1.83632 1.91773 1.75133 1.83859 3.13847 3.18864 3.09586 3.04345 2.88931 3.02037 2.95749 2.94130 3.13512 3.14652 3.16520 3.02337 3.11986 3.17519 3.19320 3.21753 0.58983 2.88927 -1.48976 0.80968 2.71998 -1.26377 -1.50866 0.54099 0.84589 2.89554 0.62585 -1.34828 -1.72148 2.58757 -1.53995 0.38234 2.66426 -1.69663 -1.05858 0.81184 0.95835 2.82877 -1.47601 0.43251 0.43584 2.34436 -1.08885 0.80910 -2.92335 -1.02540 0.72264 2.62059 -0.68509 -2.51924 0.96781 -0.86635 -2.64757 1.80146 0.33252 2.28809 2.30984 -2.01777 -1.40225 0.55333 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00036 0.00006 0.00023 0.00001 -0.00018 0.00004 0.00061 0.00001 -0.00001 -0.00011 0.00000 0.00089 -0.00009 0.00002 0.00065 0.00000 -0.00148 0.00002 -0.00024 -0.00048 -0.00026 -0.00001 0.00002 0.00014 0.00001 -0.00002 0.00003 0.00009 -0.00005 -0.00014 0.00015 0.00001 -0.00006 -0.00027 0.00010 -0.00010 0.00120 -0.00075 -0.00009 -0.00002 -0.00134 -0.00011 0.00002 -0.00290 -0.00110 -0.00006 0.00056 0.00134 -0.00177 -0.00121 0.00189 -0.00101 -0.00086 -0.00000 0.00046 -0.00226 -0.00009 0.00147 -0.00084 0.00008 0.00057 0.00060 -0.00015 -0.00006 -0.00003 0.00036 0.00091 -0.00065 0.00035 0.00011 0.00022 0.00021 0.00094 -0.00010 -0.00082 0.00010 -0.00018 -0.00052 -0.00021 -0.00055 -0.00037 -0.00070 0.00176 0.00208 0.00151 0.00184 0.00113 0.00179 0.00105 0.00172 -0.00305 -0.00291 -0.00277 -0.00263 -0.00066 -0.00117 -0.00233 -0.00284 -0.00102 -0.00321 -0.00235 -0.00454 -0.00006 -0.00130 0.00001 -0.00123 0.00254 0.00130 0.00245 0.00248 0.00275 0.00277 0.00069 0.00071 0.00211 0.00330 0.00261 0.00381 0.00011 0.00130 0.00003 -0.00036 0.00006 0.00023 0.00001 -0.00018 0.00004 0.00061 0.00001 -0.00001 -0.00011 0.00000 0.00089 -0.00009 0.00002 0.00065 0.00000 -0.00148 0.00002 -0.00024 -0.00048 -0.00026 -0.00001 0.00002 0.00014 0.00001 -0.00002 0.00003 0.00009 -0.00005 -0.00014 0.00015 0.00001 -0.00006 -0.00027 0.00010 -0.00010 0.00120 -0.00075 -0.00009 -0.00002 -0.00134 -0.00011 0.00002 -0.00290 -0.00110 -0.00006 0.00056 0.00133 -0.00177 -0.00121 0.00189 -0.00101 -0.00086 -0.00000 0.00046 -0.00227 -0.00009 0.00147 -0.00084 0.00008 0.00057 0.00060 -0.00015 -0.00006 -0.00003 0.00036 0.00091 -0.00065 0.00035 0.00011 0.00022 0.00020 0.00094 -0.00010 -0.00082 0.00010 -0.00018 -0.00052 -0.00021 -0.00055 -0.00037 -0.00070 0.00176 0.00208 0.00151 0.00183 0.00113 0.00179 0.00105 0.00172 -0.00305 -0.00291 -0.00277 -0.00263 -0.00066 -0.00117 -0.00233 -0.00283 -0.00102 -0.00321 -0.00235 -0.00453 -0.00006 -0.00130 0.00001 -0.00123 0.00255 0.00131 0.00245 0.00248 0.00274 0.00277 0.00069 0.00071 0.00211 0.00331 0.00261 0.00381 0.00011 0.00130 2.63522 2.70524 2.63443 2.81462 1.94603 1.94622 2.85613 2.85816 1.82512 1.83554 1.87200 1.82546 3.26493 1.87264 1.82573 3.25674 1.83475 3.42558 1.85996 3.38924 3.35020 3.39728 1.82547 1.85911 1.85684 1.82413 1.82424 1.85800 1.90708 1.95521 1.88877 1.89579 1.91525 1.90160 2.01450 2.03472 1.92359 1.93184 1.92255 1.84785 1.82568 1.91029 1.84770 1.82545 1.91506 1.78929 1.82182 1.64274 1.74807 1.74745 2.18186 2.20531 1.86544 1.72465 1.82399 1.60613 1.91023 1.83622 1.91920 1.75049 1.83867 3.13904 3.18924 3.09572 3.04340 2.88928 3.02073 2.95840 2.94065 3.13547 3.14663 3.16542 3.02357 3.12080 3.17508 3.19238 3.21763 0.58965 2.88875 -1.48997 0.80913 2.71961 -1.26447 -1.50690 0.54307 0.84740 2.89738 0.62698 -1.34649 -1.72043 2.58928 -1.54300 0.37943 2.66149 -1.69927 -1.05924 0.81067 0.95603 2.82594 -1.47703 0.42930 0.43349 2.33983 -1.08891 0.80780 -2.92334 -1.02663 0.72519 2.62190 -0.68263 -2.51677 0.97055 -0.86358 -2.64688 1.80218 0.33463 2.29140 2.31245 -2.01396 -1.40214 0.55463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.013105 0.002329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.762737e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 928.4149889934 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) -0.0287806019 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394482 0.000000 1.431741 2.304725 0.000000 1.394048 2.312185 2.295058 0.000000 1.489310 2.337044 2.389135 2.347411 0.000000 2.143837 2.485635 2.882840 3.244441 1.029789 0.000000 2.156718 3.264975 2.621911 2.761696 1.029990 1.689531 0.000000 4.008010 3.474747 3.308099 4.975394 4.990127 4.882205 5.541282 0.000000 2.953698 3.639995 1.885768 4.024250 3.091909 3.146621 2.968652 3.560367 0.000000 3.498927 4.721879 3.573114 3.843771 2.541456 3.044461 1.512150 6.604213 3.448107 0.000000 3.921763 5.081971 3.684113 4.477691 3.041141 3.333624 2.079199 6.464307 3.043976 0.990677 0.000000 3.453040 3.328879 3.992242 4.662341 2.541150 1.511376 3.051926 5.105567 3.765582 4.147439 4.199909 0.000000 3.520072 3.261761 3.767112 4.858994 2.949576 2.005417 3.465658 4.337348 3.329696 4.546988 4.445621 0.991008 0.000000 3.657676 4.999266 3.617607 3.704801 3.023918 3.726932 2.056303 6.816567 3.726676 0.965990 1.561493 4.965875 5.309469 0.000000 3.792994 3.370134 4.544871 4.912442 3.007469 2.047885 3.691686 5.385322 4.575786 4.897306 5.062631 0.966123 1.561789 5.685912 0.000000 3.830748 3.609085 2.872466 4.664318 4.906451 4.968876 5.328010 0.965806 3.193119 6.259132 6.106190 5.420240 4.717904 6.353148 5.812072 0.000000 2.891895 2.857422 1.909154 3.751918 3.985182 4.140353 4.394230 1.532274 2.530969 5.357085 5.278765 4.773589 4.187838 5.444512 5.206637 0.970910 0.000000 3.845640 4.402473 2.841302 4.973285 3.799926 3.654524 3.620679 3.867319 0.971331 3.915371 3.303993 3.940558 3.392562 4.291271 4.802783 3.593891 3.138079 0.000000 4.386984 4.850534 3.188222 5.452137 4.596627 4.501378 4.468933 3.571600 1.545079 4.751757 4.134153 4.768564 4.110183 5.005082 5.574753 3.202011 2.976651 0.984241 0.000000 4.087211 3.746680 3.779004 5.475427 4.023219 3.325106 4.454955 3.217074 2.966276 5.406793 5.091288 2.706749 1.723048 6.035062 3.180761 3.677535 3.452320 2.772411 3.127409 0.000000 3.817801 3.254171 3.515409 5.156873 4.084632 3.515787 4.656292 2.380267 3.114815 5.753675 5.540646 3.133879 2.207258 6.284589 3.442755 2.977458 2.841749 3.136364 3.328719 0.966004 0.000000 3.853006 3.837147 3.274763 5.208496 3.793954 3.256317 4.033444 3.207934 2.099789 4.805754 4.386404 2.970782 2.111675 5.374708 3.655950 3.412135 3.103513 1.793636 2.193737 0.983787 1.541794 0.000000 5.427274 5.675578 4.110163 6.365213 6.002804 5.964991 6.002741 3.264184 3.053247 6.369985 5.812259 6.216660 5.437192 6.480538 6.903854 2.784482 3.085348 2.761804 1.797905 4.093375 3.978525 3.395575 0.000000 4.836203 4.937371 3.579449 5.763669 5.585197 5.570031 5.731616 2.326688 2.919012 6.309389 5.884487 5.875815 5.089992 6.418134 6.472714 1.813523 2.235765 2.881247 2.078697 3.764106 3.437266 3.193699 0.982524 0.000000 6.086478 6.186552 4.853566 7.119617 6.590006 6.419647 6.639881 3.498820 3.689425 7.043397 6.438643 6.456156 5.596992 7.242075 7.107700 3.251929 3.695016 3.226637 2.308101 4.076875 4.008312 3.506974 0.965284 1.547539 0.000000 5.006107 5.995867 4.387484 5.794326 4.288774 4.300266 3.510133 6.510990 3.000784 2.717135 1.727259 4.732271 4.700773 3.140086 5.689110 6.158829 5.518673 2.741922 3.434141 4.898188 5.502700 4.064767 5.109278 5.446851 5.594424 0.000000 5.523367 6.398520 5.041795 6.401926 4.627499 4.452964 3.905185 6.964711 3.590305 3.174305 2.247054 4.611045 4.623978 3.772150 5.556195 6.724097 6.112820 3.190976 3.930891 4.927054 5.656925 4.195477 5.640050 5.997292 5.996426 0.965358 0.000000 4.552811 5.423045 3.782532 5.483203 4.028206 3.968446 3.427785 5.594726 2.165705 3.037943 2.135397 4.336376 4.124532 3.467442 5.296700 5.264868 4.684761 1.773104 2.473586 4.071121 4.639790 3.181478 4.191315 4.507460 4.658773 0.983191 1.549474 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:-1.2471,-1.3502,-.5224;-.8744,-2.3476,.3781;-.0713,-.7646,-1.092;-2.0411,-1.8478,-1.5545;-2.015,-.3138,.2221;-1.7173,-.1567,1.1954;-2.1568,.5872,-.2566;2.5943,-2.2257,.213;.7997,.778,-.4455;-2.4187,1.9234,-.9141;-1.6607,2.5425,-.7602;-1.2727,.0805,2.6202;-.288,-.0292,2.5963;-2.4826,1.8169,-1.8721;-1.604,-.6302,3.1845;2.5422,-1.8866,-.6898;1.6225,-1.591,-.7873;1.3538,1.4317,.0117;2.2563,1.2847,-.3522;1.4112,-.1023,2.3204;1.6048,-.9891,1.9899;1.4605,.4736,1.5242;3.8085,.5819,-.9263;3.4719,-.3351,-.821;4.4823,.6845,-.2428;-.309,3.5664,-.4317;-.4479,4.0367,.3998;.38,2.8924,-.2375; 0.5358910 0.4569331 0.3684976 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= 1.61D-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 -936.554023940984 -936.554023941 1 9.335039853151e+02 -4.076029596846e+03 1.277573439962e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.86D+01 1.05D+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= 2.24D+00 1.37D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.36D-02 2.19D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.11D-04 1.18D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.23D-07 3.25D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.24D-10 1.39D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.03D-13 3.28D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.26D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.93D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.376 0.176 104.970 1.651 -1.886 101.808 98.262 0.435 98.371 2.146 -1.817 96.994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7536.500S Fri May 5 11:13:54 2023 -24.66078 -24.65134 -24.64908 -19.16479 -19.13676 -19.13633 -19.13349 -19.12925 -19.12789 -19.12669 -19.12538 -6.87310 -1.21154 -1.16862 -1.16506 -1.06549 -1.03066 -1.02878 -1.02362 -1.01863 -1.01086 -1.00929 -1.00214 -0.59785 -0.58599 -0.55064 -0.54577 -0.54420 -0.54147 -0.53552 -0.53269 -0.53036 -0.52498 -0.51289 -0.50208 -0.44451 -0.43713 -0.43331 -0.42373 -0.42159 -0.41340 -0.40603 -0.40333 -0.39983 -0.39411 -0.39070 -0.38339 -0.37886 -0.37012 -0.34123 -0.33530 -0.33265 -0.32884 -0.32698 -0.32593 -0.32098 -0.00904 0.01642 0.02528 0.02660 0.05793 0.05970 0.07378 0.07840 0.09546 0.09954 0.11023 0.12841 0.13065 0.13421 0.13627 0.13870 0.14420 0.15364 0.15877 0.16388 0.17171 0.17717 0.18249 0.18845 0.19169 0.19903 0.20162 0.20748 0.21331 0.21611 0.21776 0.22488 0.23326 0.24479 0.24586 0.24687 0.25432 0.25791 0.26144 0.26538 0.27178 0.27673 0.28091 0.28743 0.29460 0.29771 0.30260 0.30835 0.31090 0.31443 0.32371 0.33256 0.34149 0.34955 0.36019 0.36444 0.37141 0.38098 0.39626 0.41313 0.42817 0.43529 0.45159 0.47201 0.48010 0.49762 0.50332 0.50922 0.51898 0.53246 0.53829 0.54624 0.55205 0.55818 0.56794 0.57821 0.58555 0.59002 0.59424 0.61463 0.64449 0.64969 0.66610 0.67180 0.68776 0.69253 0.69941 0.77234 0.93565 0.93801 0.95099 0.95895 0.96525 0.96678 0.97738 0.99040 0.99612 1.01045 1.01704 1.02605 1.03404 1.04142 1.04746 1.06668 1.07163 1.08342 1.08511 1.10266 1.11466 1.13034 1.13439 1.15251 1.17095 1.19500 1.23284 1.24795 1.25772 1.26552 1.27548 1.28694 1.29293 1.30143 1.31099 1.31863 1.33153 1.33964 1.34326 1.35389 1.36221 1.37687 1.38576 1.39408 1.40047 1.40467 1.41985 1.42709 1.43344 1.44584 1.46108 1.46350 1.48201 1.48797 1.50173 1.51215 1.52931 1.54954 1.56038 1.56129 1.58416 1.59481 1.61336 1.62602 1.63903 1.64949 1.66728 1.67833 1.71181 1.73579 1.74491 1.77171 1.77618 1.79989 1.80097 1.86379 1.89041 1.97032 1.99936 2.01803 2.01845 2.02390 2.03634 2.04352 2.07127 2.09273 2.13138 2.17840 2.21799 2.25527 2.28779 2.30253 2.31383 2.34655 2.35057 2.37207 2.38763 2.42112 2.44859 2.52641 2.58101 2.59800 2.59850 2.61440 2.64537 2.66447 2.70884 2.71960 2.73552 2.75577 2.76979 2.78733 2.81303 2.82412 2.83938 2.87248 3.07139 3.08018 3.09200 3.09975 3.10339 3.12195 3.12730 3.13775 3.13976 3.15796 3.16314 3.16838 3.19202 3.21448 3.22865 3.25761 3.29071 3.30180 3.30854 3.31639 3.32147 3.32771 3.37687 3.47176 3.60569 3.66528 3.69983 3.71191 3.71830 3.72923 3.76867 3.78252 3.79370 3.79666 3.80859 3.81904 3.83306 3.83850 3.87311 3.87934 3.89695 3.90123 3.90724 3.92338 3.92657 3.93291 3.95215 3.97048 3.97398 4.08361 4.23584 4.24893 4.38273 4.63783 4.65347 4.98866 4.99222 5.00769 5.01460 5.01958 5.02465 5.08103 5.16160 5.34704 5.35939 5.39065 5.39641 5.41360 5.43087 5.47168 5.55808 5.63390 5.64101 5.65289 5.65550 5.66808 5.68641 5.71132 5.79806 6.31669 6.32574 6.34654 6.41215 6.42625 6.43537 6.52706 6.59997 6.66542 14.54689 49.86845 49.87573 49.88303 49.89658 49.91560 49.93207 49.94828 49.96195 66.83051 66.83635 66.85428 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 0.932125 -0.407207 -0.412949 -0.394121 -0.898324 0.567589 0.590371 0.310562 0.359952 -0.754772 0.452262 -0.756345 0.449023 0.320753 0.330151 -0.643755 0.316825 -0.814463 0.451182 -0.687088 0.297832 0.391846 -0.734404 0.413310 0.319105 -0.730861 0.315968 0.415431 -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 0.932125 -0.407207 -0.412949 -0.394121 0.259636 0.018244 0.022829 -0.016368 -0.003329 0.002590 -0.001988 0.000539 -0.00000 1.03907287e+00 8.19324501e-01 2.12357224e+00 1.05375978e+02 1.76144353e-01 1.04970320e+02 1.65080022e+00 -1.88614321e+00 1.01808417e+02 -6.4024 -0.0002 0.0007 0.0013 9.5919 13.0048 23.3497 32.3069 37.3576 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 20.7020 28.8010 37.0373 45.4365 49.4024 58.9018 68.6412 73.8532 89.6854 101.2818 106.4621 133.9301 149.8785 167.7723 202.0080 213.0220 216.6195 224.4862 233.6183 257.2370 258.8041 269.7322 273.6769 278.2091 310.1913 346.2902 348.8417 359.3388 378.6139 390.1036 423.6336 431.3930 469.3723 491.0597 496.1830 505.7274 514.6469 516.7017 548.4392 560.7071 600.7534 681.8162 706.4980 741.5428 780.6205 808.5179 845.0499 865.7203 919.6652 985.8934 1043.5006 1048.1855 1141.0532 1312.1965 1610.5598 1613.3573 1622.8228 1630.1783 1634.1764 1644.7445 1660.1348 1726.6764 2458.6066 2615.6250 3272.0446 3274.6052 3382.7064 3413.6704 3448.8067 3478.1074 3699.6862 3717.5504 3815.8991 3818.6650 3824.6281 3826.5585 3828.0775 3842.0525 5.0226 5.2048 8.1776 6.3012 7.3640 6.2786 7.3150 5.4934 6.5131 6.3768 5.4058 6.2905 6.6332 4.4850 7.3526 5.5342 5.7123 1.3365 3.8580 1.1294 3.9396 4.1971 1.5696 2.7210 1.3466 1.8251 3.2737 1.2063 1.5553 1.5538 1.1441 1.0903 1.0983 6.0950 1.8762 2.3978 2.2046 1.2256 1.0565 1.2271 1.0667 1.0576 1.0472 11.2978 1.0567 1.0604 1.0579 1.0368 9.6432 7.1817 5.0684 1.0843 1.1061 1.1608 1.0768 1.0760 1.0722 1.0717 1.0712 1.0681 1.0694 1.0588 1.1394 1.0554 1.0672 1.0671 1.0638 1.0647 1.0635 1.0646 1.0593 1.0607 1.0662 1.0663 1.0695 1.0674 1.0671 1.0698 0.0013 0.0025 0.0066 0.0077 0.0106 0.0128 0.0203 0.0177 0.0309 0.0385 0.0361 0.0665 0.0878 0.0744 0.1768 0.1480 0.1579 0.0397 0.1241 0.0440 0.1555 0.1799 0.0693 0.1241 0.0763 0.1289 0.2347 0.0918 0.1314 0.1393 0.1210 0.1195 0.1426 0.8660 0.2721 0.3613 0.3440 0.1928 0.1872 0.2273 0.2268 0.2897 0.3080 3.6603 0.3794 0.4084 0.4451 0.4578 4.8054 4.1128 3.2517 0.7019 0.8485 1.1776 1.6457 1.6502 1.6637 1.6781 1.6854 1.7023 1.7365 1.8599 4.0578 4.2544 6.7315 6.7417 7.1718 7.3103 7.4532 7.5880 8.5431 8.6366 9.1472 9.1612 9.2173 9.2084 9.2136 9.3043 5.6681 8.4610 1.9083 1.2050 7.9095 2.6802 1.1646 5.9122 9.0029 2.8452 3.5247 11.7473 17.2603 93.7785 51.2059 17.6116 96.2203 140.8518 101.5368 261.1225 40.8692 11.7337 102.4329 60.3866 49.0272 124.3608 101.0237 143.6018 139.8295 122.0186 147.8049 233.0714 88.8238 37.2879 77.9122 27.9300 119.7313 31.6957 60.3478 314.4676 303.1740 274.1035 135.5812 21.9005 282.9415 203.3439 258.1884 165.1327 592.4906 655.7761 412.1186 269.7176 384.3870 72.3605 79.7977 271.1024 147.9345 53.5633 112.9315 101.5591 100.3935 118.2188 4174.9215 1966.0958 791.2947 2091.4437 936.9602 1783.9773 619.5260 492.9449 235.2633 605.9669 137.2074 163.2643 73.2854 154.9123 109.0819 225.7826 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.02 -0.04 -0.01 0.02 -0.05 -0.01 -0.00 0.00 -0.06 -0.02 0.03 -0.05 0.02 -0.01 -0.08 0.02 0.08 0.15 0.00 -0.02 -0.04 0.09 -0.01 -0.11 0.04 0.00 0.06 -0.05 0.07 -0.06 -0.05 0.10 -0.03 0.29 0.01 -0.13 -0.05 0.09 -0.04 0.01 -0.02 0.11 0.01 -0.03 0.08 0.02 -0.03 -0.05 0.01 -0.02 -0.08 -0.04 0.12 0.04 0.00 0.10 0.13 -0.01 0.05 -0.02 -0.05 -0.03 -0.24 -0.01 -0.03 -0.10 0.11 0.03 -0.41 -0.03 0.01 0.36 -0.10 -0.20 0.47 -0.01 -0.01 0.24 -0.00 -0.01 0.00 0.08 0.05 0.03 -0.05 -0.01 -0.10 -0.06 -0.09 0.08 0.02 0.01 -0.01 0.03 0.04 -0.01 -0.00 -0.00 -0.02 -0.10 -0.09 -0.12 -0.00 0.00 -0.19 -0.01 -0.01 -0.04 -0.05 0.01 0.04 0.05 0.10 -0.03 0.05 0.08 -0.06 0.08 -0.00 -0.04 0.06 0.12 0.01 -0.04 -0.02 -0.10 -0.03 0.00 -0.13 -0.02 0.01 -0.17 0.01 -0.02 -0.09 0.03 0.04 -0.15 -0.03 0.03 -0.15 -0.01 0.03 -0.16 0.14 -0.08 0.29 0.03 -0.06 0.14 -0.17 -0.12 0.60 -0.09 0.02 0.19 -0.11 -0.13 0.27 -0.06 0.02 0.07 0.04 0.01 0.02 0.24 0.15 0.09 -0.10 0.08 -0.18 -0.02 -0.21 0.16 0.01 0.02 -0.02 -0.05 0.02 -0.01 0.06 0.02 -0.04 -0.21 0.15 -0.14 -0.04 -0.01 0.09 0.15 0.01 -0.10 0.14 0.01 -0.07 -0.12 0.01 0.02 -0.13 -0.06 0.07 0.21 -0.02 -0.10 -0.20 0.04 0.01 -0.10 0.09 -0.18 -0.08 0.12 -0.28 -0.04 -0.08 0.18 -0.04 -0.03 0.14 -0.11 -0.17 0.11 -0.12 -0.18 0.14 -0.08 -0.18 0.11 -0.08 0.08 -0.05 -0.06 0.07 -0.11 0.01 0.01 -0.13 0.14 0.01 -0.03 0.10 0.06 -0.07 0.09 -0.02 0.06 0.02 -0.02 -0.05 0.13 0.00 -0.07 -0.04 0.02 -0.14 -0.03 -0.07 0.01 0.03 -0.05 -0.01 -0.03 -0.12 0.02 0.04 -0.01 0.06 -0.14 0.12 0.19 0.00 -0.02 -0.16 0.01 0.09 0.26 0.05 0.06 0.16 -0.12 -0.19 0.04 -0.09 0.00 0.03 -0.21 0.20 0.27 0.02 -0.32 -0.04 -0.05 -0.00 0.14 -0.03 0.03 0.03 0.01 -0.03 -0.15 0.02 -0.06 -0.11 -0.11 0.27 0.03 0.00 0.23 0.19 -0.11 0.15 -0.06 0.04 -0.08 -0.02 0.02 -0.06 0.04 0.02 -0.04 -0.00 0.11 0.05 -0.05 0.23 0.10 -0.06 0.10 0.02 -0.09 0.09 0.07 0.01 0.17 0.09 -0.01 0.05 0.22 0.07 0.19 0.01 -0.04 -0.06 -0.03 -0.01 -0.08 0.01 -0.01 -0.14 -0.03 0.00 -0.18 -0.13 -0.04 0.12 0.10 0.08 -0.22 -0.03 0.08 -0.17 -0.07 0.04 -0.08 0.11 -0.02 -0.09 0.08 -0.02 -0.30 0.01 0.08 -0.10 0.16 0.04 -0.11 -0.14 -0.05 -0.07 -0.03 -0.08 0.17 0.08 0.05 0.15 -0.00 0.04 -0.08 -0.04 -0.00 -0.17 -0.02 -0.09 0.02 0.04 0.06 0.05 -0.23 -0.09 -0.02 -0.20 -0.06 0.16 -0.31 -0.18 -0.15 -0.12 0.01 -0.14 -0.08 -0.02 -0.05 -0.02 -0.00 0.02 -0.02 0.08 -0.03 -0.01 0.11 0.04 0.03 0.18 0.12 -0.03 0.02 -0.07 -0.03 0.03 -0.13 -0.07 0.06 0.04 -0.02 0.04 0.05 -0.20 -0.15 -0.03 0.17 -0.05 0.18 -0.01 -0.05 0.12 0.04 -0.01 -0.11 -0.19 0.07 -0.11 -0.12 -0.04 0.28 -0.06 -0.05 -0.01 -0.30 -0.00 -0.01 -0.07 -0.10 -0.02 -0.06 -0.01 -0.00 0.18 -0.10 -0.01 0.09 -0.07 -0.13 -0.03 -0.21 -0.14 0.04 -0.38 -0.11 0.12 -0.10 -0.05 -0.03 -0.01 -0.06 -0.03 -0.03 -0.06 -0.05 -0.00 0.03 0.22 -0.00 0.00 0.16 0.03 0.05 0.23 -0.04 -0.10 -0.01 0.05 -0.12 -0.02 0.05 -0.09 0.03 0.11 -0.04 -0.02 0.01 -0.16 -0.04 0.03 -0.16 -0.04 0.03 -0.12 -0.04 0.02 0.09 0.27 -0.11 0.22 -0.06 -0.07 -0.00 -0.04 -0.01 0.05 -0.10 0.00 -0.12 -0.03 0.01 -0.11 0.00 -0.03 0.02 -0.06 -0.01 -0.07 -0.05 0.02 0.05 0.25 -0.11 0.04 0.23 -0.08 0.22 -0.06 -0.07 0.23 -0.02 -0.08 -0.10 0.03 -0.01 -0.03 0.02 0.06 0.01 -0.00 -0.02 0.35 0.10 -0.06 0.24 0.13 -0.12 0.23 0.03 0.07 0.08 -0.18 0.01 0.10 -0.19 0.02 0.12 -0.15 -0.02 0.03 -0.05 0.01 -0.05 0.00 0.10 0.08 -0.13 0.02 0.07 -0.10 0.00 0.03 0.02 -0.09 -0.04 0.05 -0.08 0.01 0.03 -0.07 0.15 -0.10 -0.05 -0.02 -0.07 -0.06 -0.09 0.16 0.23 -0.04 0.11 0.15 -0.09 0.18 -0.09 -0.10 0.05 -0.06 -0.35 0.35 0.23 -0.19 0.30 -0.01 0.15 -0.01 -0.02 0.14 -0.07 -0.02 -0.05 -0.05 -0.05 -0.04 -0.01 -0.03 -0.11 -0.15 -0.11 -0.13 -0.14 -0.14 -0.07 -0.12 -0.08 -0.01 0.09 -0.02 0.07 0.06 -0.00 0.00 0.15 -0.05 0.06 0.03 0.02 0.16 0.07 0.01 0.02 -0.03 -0.00 -0.04 -0.11 -0.03 -0.00 -0.17 -0.10 -0.07 0.03 0.07 0.04 -0.09 -0.10 -0.13 -0.21 0.02 -0.03 -0.13 -0.02 -0.03 -0.18 0.05 -0.11 0.09 -0.07 -0.04 0.09 0.11 0.15 -0.08 0.15 0.14 -0.07 0.14 0.05 0.25 -0.13 0.05 0.20 -0.07 0.09 -0.01 0.14 0.01 0.48 0.14 -0.14 0.04 -0.09 -0.14 0.06 -0.06 0.01 0.07 0.08 -0.01 0.03 0.05 0.06 0.09 0.05 -0.00 0.09 0.03 0.07 0.11 0.06 -0.06 0.00 0.05 -0.11 0.01 -0.03 -0.10 -0.07 0.11 0.11 0.11 -0.01 0.13 0.16 -0.04 0.11 0.11 0.03 0.06 0.01 0.01 0.08 -0.12 -0.15 0.05 -0.02 -0.05 -0.07 0.19 0.02 0.17 -0.02 0.15 0.09 -0.02 0.17 0.11 -0.03 0.14 -0.07 -0.03 -0.01 -0.00 -0.03 -0.11 0.09 -0.15 0.01 0.05 -0.09 0.00 -0.12 0.20 0.22 -0.13 0.13 0.21 0.17 -0.26 0.02 -0.17 0.29 0.31 0.05 -0.01 -0.01 0.06 0.00 -0.11 -0.03 -0.03 -0.07 -0.01 -0.01 -0.03 -0.22 -0.04 -0.06 -0.30 -0.05 -0.08 -0.18 -0.04 -0.06 0.00 0.03 -0.03 0.04 0.02 0.00 0.04 0.06 -0.07 -0.02 -0.03 -0.01 -0.03 -0.06 -0.00 -0.01 -0.03 -0.03 -0.04 0.01 -0.01 0.07 0.02 -0.04 -0.10 0.10 -0.04 -0.05 -0.04 0.01 -0.09 -0.05 0.03 -0.03 -0.04 0.01 -0.05 -0.04 0.04 -0.05 -0.32 0.19 0.01 0.09 -0.07 0.03 -0.03 0.01 0.02 -0.02 0.02 0.07 0.02 -0.04 0.06 -0.07 -0.09 0.06 -0.05 0.01 0.05 0.09 0.04 -0.02 0.11 0.35 -0.03 0.10 0.41 0.04 0.05 -0.04 0.03 0.06 -0.06 0.02 -0.24 -0.17 -0.09 -0.24 -0.21 0.06 -0.20 -0.14 0.04 0.01 -0.05 0.07 0.04 0.22 0.16 0.18 -0.19 -0.00 0.05 -0.01 -0.01 0.05 -0.01 0.02 0.07 -0.01 0.01 -0.08 -0.03 -0.05 -0.08 -0.00 0.03 -0.19 -0.09 -0.09 -0.06 0.04 0.14 0.02 -0.04 0.09 0.01 -0.02 0.10 0.00 -0.04 -0.09 0.04 -0.03 0.14 0.20 0.13 -0.05 0.03 -0.01 -0.11 0.09 -0.03 -0.03 -0.00 0.01 -0.03 -0.02 0.06 -0.10 0.06 -0.01 -0.07 -0.01 -0.02 -0.09 0.09 -0.01 -0.09 0.08 -0.01 0.15 0.19 0.12 0.14 0.14 0.12 -0.02 -0.07 0.09 -0.09 -0.04 -0.01 0.06 0.03 0.17 0.19 -0.10 -0.07 0.03 -0.04 -0.04 0.29 -0.24 -0.15 -0.16 0.24 -0.03 -0.21 0.25 -0.04 -0.10 0.32 0.01 -0.08 0.01 -0.03 0.03 0.02 -0.06 -0.15 0.09 -0.06 -0.14 -0.04 0.04 -0.14 -0.05 0.03 -0.09 -0.04 0.01 -0.09 -0.05 0.05 0.31 -0.10 0.04 0.02 0.08 0.11 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.03 0.02 -0.01 -0.04 0.01 -0.00 0.04 -0.04 -0.01 -0.04 0.07 0.06 0.39 -0.28 -0.04 0.41 -0.26 -0.14 0.06 0.06 0.09 0.05 -0.00 0.09 0.01 0.04 0.06 0.08 0.08 -0.02 0.02 0.11 0.11 0.05 0.02 0.00 0.23 -0.04 -0.01 0.20 0.07 -0.15 -0.03 0.12 -0.01 -0.06 0.13 -0.03 -0.02 0.15 0.02 0.01 0.01 0.02 0.02 0.01 -0.00 0.00 0.07 0.06 0.07 0.03 -0.04 -0.05 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.03 0.06 0.23 0.07 -0.20 -0.16 -0.11 -0.01 -0.01 -0.02 -0.07 0.06 -0.01 -0.01 0.01 0.02 -0.02 -0.05 0.07 0.03 -0.03 -0.02 -0.09 0.09 0.07 0.02 0.02 -0.01 0.03 0.03 -0.02 -0.20 -0.16 -0.11 -0.22 -0.10 -0.16 0.05 -0.09 0.15 0.16 -0.15 0.39 -0.02 -0.28 0.00 0.18 -0.09 -0.09 0.05 -0.04 -0.12 -0.22 -0.03 0.29 -0.06 0.21 -0.02 -0.04 0.14 0.02 -0.14 0.12 -0.06 -0.03 0.05 -0.06 -0.09 0.12 0.05 -0.01 -0.01 -0.08 0.02 -0.04 -0.07 -0.04 0.08 -0.14 -0.12 0.00 -0.17 0.09 0.21 -0.12 0.04 -0.04 0.01 0.01 0.04 -0.00 0.32 -0.09 0.21 0.28 -0.01 0.24 -0.12 0.04 0.14 -0.14 0.02 0.16 0.25 -0.00 0.20 -0.13 0.01 0.10 0.00 -0.04 0.01 -0.00 -0.04 0.04 -0.01 0.11 -0.09 -0.01 0.09 -0.09 0.18 -0.07 0.09 0.07 -0.07 0.02 0.11 -0.05 0.11 0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.12 0.05 0.11 -0.24 -0.17 -0.06 -0.19 -0.05 -0.11 -0.09 -0.03 -0.06 0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.34 -0.17 0.10 0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.04 0.01 -0.04 -0.00 -0.01 0.02 -0.00 0.03 0.03 -0.05 0.02 -0.03 0.01 -0.03 -0.00 -0.23 -0.32 0.04 -0.15 -0.12 -0.03 0.03 0.02 -0.04 0.02 0.13 -0.09 0.02 -0.02 0.05 -0.13 -0.06 0.05 0.06 -0.05 0.03 0.16 0.33 -0.05 0.23 0.32 -0.09 -0.13 0.45 0.23 0.04 0.02 0.01 0.03 -0.04 0.04 0.02 -0.02 -0.02 0.01 -0.05 -0.04 0.00 -0.04 -0.04 -0.02 -0.01 -0.02 0.02 -0.06 -0.04 -0.03 -0.03 -0.02 -0.11 -0.02 -0.05 -0.08 -0.06 -0.02 0.11 0.00 -0.02 0.06 0.06 -0.01 -0.17 0.06 -0.12 -0.12 -0.02 -0.16 -0.16 0.05 0.25 -0.18 0.04 0.26 -0.22 0.05 -0.11 -0.15 0.03 0.24 0.03 0.06 0.00 0.01 0.00 0.07 0.12 0.11 -0.15 0.10 -0.02 -0.16 0.21 -0.07 0.08 0.06 -0.07 -0.00 0.16 -0.05 0.11 -0.14 -0.02 0.03 -0.12 -0.04 0.01 -0.32 0.06 0.19 0.16 0.04 0.04 0.10 -0.20 0.17 0.15 -0.02 -0.09 -0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.19 -0.11 -0.04 0.04 -0.08 -0.09 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 -0.01 0.03 0.05 -0.01 -0.01 -0.01 0.02 -0.01 0.06 -0.02 -0.00 -0.01 0.01 0.05 -0.12 -0.05 -0.05 -0.02 0.02 -0.00 0.13 0.05 0.02 -0.01 -0.05 0.01 -0.04 -0.03 0.01 -0.02 0.01 0.02 0.06 0.12 -0.00 0.15 0.69 -0.11 -0.59 0.00 0.03 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.01 -0.01 -0.01 -0.01 -0.03 0.03 -0.05 -0.05 -0.02 0.01 -0.04 -0.06 -0.01 -0.07 -0.02 0.02 -0.03 0.11 -0.20 -0.06 -0.14 0.01 0.16 -0.03 0.01 -0.03 -0.04 0.01 0.02 -0.03 0.04 0.18 -0.03 0.11 0.07 0.03 0.02 -0.03 0.09 -0.06 0.13 -0.01 0.01 0.02 -0.03 -0.01 0.17 -0.09 -0.08 0.23 -0.15 0.01 0.08 0.07 0.10 -0.18 -0.10 0.15 -0.41 -0.05 0.25 -0.09 0.12 -0.04 -0.09 0.00 0.01 -0.07 -0.30 0.06 0.32 0.02 -0.01 0.01 0.11 0.25 -0.13 -0.02 -0.01 0.16 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.07 0.03 0.03 0.02 -0.05 -0.02 0.02 -0.02 -0.11 0.06 0.22 0.00 0.00 0.01 0.00 0.00 0.00 0.35 -0.01 -0.04 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.04 -0.01 -0.03 0.04 -0.02 -0.02 -0.00 -0.01 0.00 0.03 -0.03 0.10 0.01 -0.08 -0.05 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.04 -0.03 0.02 0.51 0.65 -0.27 -0.02 0.03 0.11 -0.01 0.02 -0.04 -0.08 0.08 0.05 -0.01 -0.01 -0.06 0.06 -0.03 -0.07 -0.02 0.01 -0.03 -0.00 -0.01 -0.07 -0.03 0.05 -0.02 -0.06 0.31 0.14 0.10 0.03 -0.11 -0.01 -0.13 0.04 -0.03 -0.10 -0.06 0.12 0.02 0.11 0.12 0.03 -0.02 -0.14 -0.15 0.05 0.21 -0.04 0.10 -0.00 -0.01 0.01 0.02 0.01 -0.13 0.20 -0.15 0.03 0.18 -0.19 -0.02 -0.11 0.02 -0.06 0.06 -0.10 0.36 0.00 -0.25 -0.26 -0.10 0.04 0.03 -0.02 0.00 -0.06 -0.22 0.08 0.14 -0.02 0.15 -0.02 -0.22 -0.04 0.06 -0.01 0.18 -0.01 -0.00 -0.05 -0.03 -0.04 -0.07 -0.04 -0.05 0.05 0.02 0.06 -0.11 -0.04 -0.01 -0.00 0.01 0.05 -0.01 -0.02 0.05 -0.01 0.03 -0.39 -0.01 0.03 -0.05 0.03 0.04 0.05 0.23 -0.06 0.10 0.18 -0.04 0.21 0.01 0.14 0.22 0.02 0.06 0.04 0.27 -0.06 0.27 0.01 0.17 0.05 0.01 0.01 0.10 0.05 -0.37 -0.03 0.06 -0.03 -0.05 0.03 -0.05 -0.15 -0.01 0.07 -0.28 -0.04 0.05 -0.06 -0.00 0.08 0.01 -0.03 -0.02 0.05 -0.03 0.10 -0.09 0.13 0.05 -0.07 -0.09 -0.02 -0.16 -0.19 0.02 -0.03 -0.06 -0.05 0.01 -0.02 0.00 0.04 -0.04 -0.04 -0.01 0.01 0.03 -0.01 -0.02 0.02 -0.01 -0.00 0.01 -0.03 -0.01 0.01 0.03 -0.01 0.01 0.48 0.27 0.07 0.06 0.01 -0.10 0.04 0.11 -0.02 0.06 0.09 -0.04 -0.02 0.01 0.03 -0.04 -0.07 -0.00 -0.02 0.14 -0.02 -0.07 0.07 0.08 -0.04 -0.03 -0.01 -0.10 -0.08 0.38 0.03 -0.04 0.02 0.06 0.01 0.07 0.00 0.00 -0.06 0.38 -0.01 0.20 -0.02 -0.13 -0.16 -0.01 0.03 0.03 -0.08 0.04 -0.18 0.14 -0.26 -0.07 -0.06 -0.01 -0.02 -0.19 -0.10 0.00 -0.05 0.01 -0.00 -0.01 0.01 -0.03 -0.04 0.06 0.03 -0.01 -0.01 -0.05 0.02 -0.02 -0.04 -0.01 0.01 -0.02 0.02 -0.01 -0.04 -0.05 0.02 -0.01 0.45 0.22 0.05 -0.02 0.08 -0.04 -0.06 -0.10 0.01 -0.05 -0.11 0.01 0.11 0.01 0.06 0.10 -0.13 0.03 -0.02 -0.13 0.01 0.02 0.11 0.13 -0.02 -0.03 -0.01 -0.07 -0.10 0.33 -0.11 0.15 -0.02 -0.07 0.21 0.07 -0.11 -0.03 0.03 0.27 0.03 0.11 -0.10 -0.03 0.04 0.06 -0.00 -0.00 -0.11 0.04 -0.17 0.18 -0.33 -0.08 0.12 -0.04 0.03 0.20 0.03 0.01 0.09 -0.08 0.03 0.01 -0.00 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.33 0.37 0.18 -0.04 0.16 -0.09 -0.00 -0.01 -0.00 0.03 -0.03 -0.05 -0.04 0.00 -0.00 -0.04 0.08 -0.04 -0.11 0.03 0.00 0.04 -0.10 -0.09 0.02 -0.01 0.02 0.07 0.01 -0.40 -0.04 0.07 0.04 -0.05 0.13 0.02 0.04 0.00 -0.07 0.07 -0.16 0.41 0.05 -0.34 -0.32 0.02 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.06 0.00 0.03 -0.03 0.01 -0.06 0.01 -0.03 0.04 -0.00 0.10 0.01 -0.01 -0.00 0.03 0.06 0.06 0.02 -0.09 -0.06 0.01 0.07 -0.05 -0.06 -0.08 0.05 -0.10 -0.15 0.08 -0.05 -0.07 0.12 -0.20 -0.12 -0.04 -0.00 0.04 -0.00 -0.01 0.07 -0.01 0.01 0.03 0.05 -0.00 -0.04 -0.02 -0.02 -0.21 0.04 0.26 -0.11 -0.01 -0.17 0.46 0.51 -0.00 0.01 0.00 0.02 0.02 -0.14 0.00 0.02 0.02 -0.00 0.02 0.01 0.00 0.02 -0.02 0.31 0.04 0.09 -0.04 -0.02 -0.05 0.01 -0.01 -0.01 0.05 -0.01 0.11 -0.04 0.15 0.01 -0.00 -0.01 -0.02 -0.09 -0.13 0.04 0.01 -0.01 -0.04 0.00 0.02 0.01 -0.16 -0.06 -0.01 -0.07 0.15 -0.04 0.08 -0.11 0.02 0.19 0.07 0.06 0.11 -0.04 0.14 0.15 0.08 0.11 -0.04 -0.14 -0.05 -0.05 0.06 -0.01 -0.04 -0.01 0.02 -0.05 0.01 0.03 -0.05 -0.03 -0.07 -0.07 -0.22 0.08 0.25 -0.30 0.03 -0.31 0.34 0.25 0.00 -0.01 -0.00 0.04 0.12 0.03 0.01 0.00 0.01 -0.01 -0.04 -0.02 0.02 0.02 -0.03 0.40 0.06 0.08 -0.05 -0.02 -0.06 -0.00 -0.01 -0.00 0.10 -0.03 0.12 -0.02 0.18 -0.01 0.01 -0.00 -0.01 -0.03 -0.10 0.04 0.02 -0.01 -0.04 -0.00 0.00 -0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.03 -0.00 -0.02 0.01 -0.02 0.05 0.03 -0.03 0.06 -0.01 -0.01 0.10 0.07 0.26 0.11 0.06 -0.06 0.02 -0.03 0.04 0.02 -0.05 0.03 0.17 -0.02 0.01 -0.02 0.00 0.17 -0.03 0.51 -0.27 0.01 0.12 -0.14 -0.12 0.01 -0.00 0.02 -0.02 -0.10 -0.03 -0.00 -0.00 0.01 0.02 0.04 0.04 0.03 -0.01 -0.01 -0.39 -0.06 -0.12 0.05 0.02 0.02 0.00 0.02 0.00 -0.13 0.04 -0.19 0.02 -0.26 0.03 0.00 0.01 -0.02 -0.01 -0.26 0.13 -0.01 -0.05 -0.19 -0.01 0.00 -0.02 0.04 -0.00 -0.06 0.05 -0.01 0.07 -0.05 -0.03 0.03 -0.03 0.04 -0.08 -0.03 0.07 -0.11 -0.04 0.08 -0.07 -0.05 -0.17 -0.08 -0.04 0.02 0.05 -0.04 -0.00 0.03 -0.07 -0.02 0.24 0.01 0.03 0.04 0.01 -0.03 -0.05 0.52 -0.25 0.02 0.02 -0.15 -0.19 -0.01 0.00 -0.02 0.01 0.07 0.02 -0.01 0.01 0.02 -0.03 -0.02 -0.02 -0.03 0.00 -0.01 0.35 0.02 0.18 0.01 -0.08 -0.06 0.00 -0.02 -0.00 0.11 -0.03 0.18 -0.00 0.23 -0.03 0.01 0.02 -0.02 0.05 -0.28 0.15 0.03 -0.03 -0.24 -0.01 0.02 -0.02 0.01 0.00 -0.05 0.04 0.02 0.07 -0.05 -0.04 0.04 -0.00 0.06 -0.08 -0.08 -0.04 -0.06 0.02 0.09 -0.07 -0.16 0.21 0.12 0.09 -0.10 0.01 -0.01 -0.03 0.01 -0.04 0.00 0.02 0.02 -0.06 -0.01 0.01 -0.15 0.08 0.00 -0.02 0.01 -0.12 0.42 0.50 0.01 0.01 0.03 -0.02 -0.17 -0.25 0.00 -0.02 -0.00 0.04 0.04 0.06 0.01 0.01 -0.01 -0.21 0.02 -0.17 -0.04 0.09 0.05 -0.00 0.02 -0.00 -0.17 0.06 -0.20 -0.01 -0.29 0.06 -0.00 0.02 0.00 0.10 -0.03 0.04 -0.02 -0.04 -0.08 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 0.02 0.03 0.05 0.00 0.01 -0.04 -0.03 -0.16 -0.14 -0.02 0.11 -0.13 0.07 0.02 -0.02 -0.02 -0.06 0.06 0.05 -0.00 0.02 0.01 -0.01 -0.09 -0.01 -0.15 0.26 -0.03 -0.09 -0.09 -0.18 0.01 0.01 0.02 -0.04 -0.20 -0.19 0.00 -0.00 0.02 0.03 0.08 0.06 -0.01 -0.00 -0.01 0.34 0.07 -0.01 -0.00 0.05 0.03 0.00 0.01 -0.01 -0.15 0.06 -0.09 -0.02 -0.19 0.05 -0.04 0.02 0.00 0.46 -0.15 0.18 -0.03 -0.10 -0.42 0.01 -0.01 -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 -0.02 -0.03 0.00 0.02 -0.02 -0.03 0.16 0.36 0.11 -0.13 0.06 0.11 0.01 -0.02 -0.01 -0.04 0.03 0.04 -0.00 -0.02 -0.01 0.01 0.06 -0.00 -0.11 0.18 -0.03 0.06 0.10 0.18 -0.02 -0.02 -0.02 0.07 0.30 0.17 -0.01 0.01 0.02 -0.05 -0.12 -0.05 0.01 0.00 -0.01 -0.24 -0.06 0.00 0.04 -0.03 -0.03 -0.00 -0.02 0.01 0.24 -0.10 0.13 0.03 0.29 -0.08 -0.03 0.00 0.00 0.37 -0.14 0.15 0.04 -0.03 -0.36 -0.00 -0.02 0.01 0.02 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.01 0.07 0.08 -0.05 -0.02 -0.01 -0.04 -0.10 0.47 0.20 -0.10 -0.02 0.14 -0.01 0.00 0.01 0.02 -0.03 0.04 0.02 0.02 0.02 -0.01 -0.28 0.11 0.07 -0.01 0.00 -0.33 -0.05 -0.27 -0.01 -0.01 0.02 0.05 0.13 -0.16 0.01 -0.00 -0.01 -0.02 -0.17 -0.02 0.00 -0.02 -0.02 0.22 0.14 -0.31 -0.08 0.24 0.17 -0.00 -0.00 0.01 0.13 -0.06 -0.05 0.02 0.06 -0.02 0.01 -0.00 -0.00 -0.14 0.04 -0.05 0.03 0.05 0.11 0.17 0.08 0.10 -0.14 -0.17 -0.04 0.12 0.05 -0.23 0.12 0.09 0.27 -0.22 -0.02 -0.08 -0.29 0.09 -0.12 -0.20 -0.02 -0.15 -0.07 -0.01 0.01 0.01 0.08 -0.15 -0.01 -0.01 0.00 0.01 -0.08 0.20 0.02 -0.00 0.01 0.01 -0.05 -0.13 0.14 0.19 -0.03 0.09 0.01 0.06 -0.00 -0.02 0.01 0.13 0.43 0.09 -0.01 -0.01 -0.00 0.02 -0.03 0.09 -0.00 -0.01 0.02 0.05 0.05 -0.12 -0.05 0.09 0.08 -0.01 0.01 -0.00 0.03 -0.03 -0.20 -0.04 -0.15 0.06 0.01 0.00 -0.01 -0.12 -0.04 -0.01 0.05 0.06 0.04 0.03 -0.09 -0.01 0.02 -0.03 0.10 -0.05 0.06 0.02 -0.06 0.06 -0.03 0.06 -0.05 -0.10 0.06 0.01 -0.13 0.04 -0.08 -0.15 -0.09 -0.33 -0.11 -0.10 0.22 -0.20 -0.02 -0.00 0.00 -0.02 -0.04 0.20 0.02 -0.01 0.01 0.01 -0.07 0.15 0.17 0.18 -0.03 -0.14 0.05 -0.02 0.02 -0.01 0.01 0.13 0.38 0.14 0.00 -0.00 0.00 0.01 -0.10 0.06 0.01 0.02 0.01 -0.18 -0.06 0.10 -0.16 -0.12 -0.10 -0.01 0.02 -0.00 -0.02 -0.01 -0.32 -0.02 -0.30 0.07 0.01 -0.00 -0.01 -0.09 -0.07 0.01 0.09 0.08 -0.01 0.01 0.06 -0.08 -0.07 0.11 -0.07 0.14 0.00 0.02 -0.05 -0.09 0.02 -0.02 -0.09 0.11 0.19 -0.03 0.07 -0.10 -0.11 0.16 -0.10 -0.11 -0.03 -0.03 0.18 -0.22 0.02 0.01 -0.01 0.04 -0.01 -0.05 0.02 0.02 0.00 -0.00 -0.18 0.26 -0.10 0.05 -0.01 -0.37 -0.05 -0.31 0.00 -0.01 0.00 0.11 0.37 0.08 -0.00 -0.01 0.01 0.03 -0.07 0.11 0.02 0.01 -0.00 -0.11 -0.02 0.01 -0.24 -0.05 -0.07 -0.01 0.01 -0.00 0.04 -0.03 -0.20 -0.04 -0.14 0.05 -0.02 -0.01 0.00 0.13 -0.02 0.04 0.07 0.05 -0.13 -0.06 0.04 0.08 0.06 -0.05 -0.05 -0.09 -0.10 -0.00 0.10 0.00 -0.02 -0.06 0.13 0.03 0.04 0.19 -0.00 -0.04 0.13 -0.04 0.06 -0.12 -0.06 0.04 0.21 -0.31 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 0.01 -0.24 0.27 -0.02 -0.02 0.01 -0.42 0.08 -0.16 0.01 -0.00 -0.01 0.00 0.02 0.10 0.01 0.01 0.02 0.06 0.04 0.13 0.02 0.04 0.01 -0.40 -0.10 0.10 -0.26 -0.16 -0.16 0.00 -0.00 -0.01 -0.01 0.00 0.03 -0.04 0.04 0.02 -0.00 -0.00 0.00 0.09 -0.04 0.04 0.07 0.04 -0.10 -0.03 0.02 0.02 0.03 0.00 -0.03 -0.02 -0.05 0.01 0.03 -0.01 -0.02 -0.01 0.06 0.03 -0.08 -0.01 0.06 0.02 0.08 0.05 -0.19 -0.14 -0.02 -0.24 0.06 0.22 0.00 0.00 0.00 0.03 0.01 -0.14 -0.02 0.00 -0.01 -0.01 0.12 -0.17 -0.08 -0.17 0.03 0.22 -0.02 0.11 0.01 -0.01 0.02 0.15 0.43 0.03 0.00 0.01 -0.01 -0.08 -0.25 -0.11 -0.01 -0.01 -0.00 0.20 0.03 0.01 0.13 0.04 0.05 -0.01 0.03 0.01 0.09 -0.05 -0.40 0.04 -0.32 0.03 -0.01 -0.01 0.01 0.07 0.03 0.00 0.07 0.06 -0.05 -0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.06 0.04 0.02 -0.07 0.08 0.04 0.42 -0.25 -0.16 0.01 0.01 0.01 -0.02 0.09 -0.17 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.06 -0.24 0.04 0.03 -0.02 -0.01 0.01 -0.02 -0.01 0.16 0.50 0.09 -0.01 -0.00 0.00 0.13 0.38 0.21 -0.00 -0.01 -0.00 0.06 0.03 -0.05 -0.01 0.04 0.04 -0.01 -0.02 -0.01 -0.06 0.01 0.07 -0.09 0.03 0.06 -0.00 0.01 0.00 0.07 0.03 0.00 -0.21 -0.20 0.04 -0.04 0.03 0.01 0.00 0.03 -0.03 -0.01 -0.03 0.01 0.01 -0.02 -0.02 0.02 0.03 0.05 0.01 0.04 0.07 -0.08 -0.04 -0.04 -0.05 0.02 0.01 0.13 -0.13 0.03 -0.01 -0.05 -0.02 -0.11 -0.05 0.47 -0.01 -0.01 -0.01 -0.01 0.06 -0.06 0.17 0.67 -0.11 0.09 0.02 0.09 0.00 -0.01 -0.00 0.07 0.21 0.03 -0.00 0.00 -0.00 0.03 0.13 0.02 -0.00 -0.01 -0.00 0.07 0.01 -0.01 0.08 0.03 0.03 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.02 0.02 0.03 0.01 -0.02 -0.24 -0.06 -0.03 -0.08 -0.05 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.06 0.03 -0.03 0.00 -0.01 -0.01 0.02 -0.10 -0.04 -0.03 -0.34 0.54 0.01 0.00 0.00 -0.04 0.06 -0.02 0.02 -0.01 0.01 0.00 -0.16 0.16 0.00 -0.03 0.01 -0.29 0.05 -0.10 0.00 -0.00 -0.01 0.02 0.07 0.08 0.01 0.01 -0.00 -0.10 0.07 -0.30 -0.01 0.03 -0.03 -0.20 -0.10 0.22 0.27 -0.12 -0.11 -0.00 0.00 0.01 -0.04 0.02 -0.02 0.05 -0.09 -0.03 0.01 0.01 -0.00 -0.03 0.02 -0.01 -0.20 -0.18 0.10 -0.00 -0.00 0.00 -0.00 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 0.02 0.00 0.00 0.02 -0.06 -0.03 0.18 -0.26 0.16 0.00 -0.00 0.00 -0.04 0.05 0.00 -0.00 -0.00 -0.00 0.01 0.06 0.04 0.00 0.00 -0.00 0.04 -0.01 0.01 -0.01 0.02 0.01 -0.07 -0.18 -0.03 -0.02 0.04 -0.02 0.14 -0.28 0.47 0.01 0.00 -0.01 -0.02 -0.04 0.09 -0.17 -0.08 -0.08 -0.01 -0.01 -0.00 0.48 -0.22 -0.35 -0.07 0.12 0.03 0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.10 -0.09 0.06 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.04 -0.01 -0.14 -0.04 -0.03 0.00 -0.00 -0.00 0.19 -0.33 0.20 -0.02 0.02 -0.00 0.31 -0.37 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.02 0.02 0.01 0.00 -0.01 -0.00 0.02 0.07 0.03 -0.02 -0.00 -0.01 0.06 0.04 0.19 -0.00 0.00 -0.01 -0.03 -0.03 0.07 0.10 -0.02 -0.02 0.00 -0.00 -0.01 -0.10 0.05 0.09 -0.03 0.01 0.02 -0.02 -0.01 0.01 -0.02 0.07 -0.03 0.48 0.46 -0.14 -0.10 -0.09 0.04 0.10 -0.25 0.24 0.33 0.18 -0.15 -0.21 -0.12 -0.28 -0.17 0.29 0.21 -0.16 0.26 0.25 -0.11 0.30 0.10 0.04 -0.02 -0.01 -0.02 0.02 -0.03 0.00 -0.03 -0.00 -0.04 0.01 0.07 -0.01 -0.00 -0.01 -0.02 -0.14 -0.21 -0.02 0.10 -0.01 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.04 -0.09 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.01 0.00 0.01 0.00 -0.08 -0.02 0.01 0.10 -0.00 0.00 -0.00 -0.00 0.00 0.07 -0.03 -0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.03 0.03 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.12 -0.01 0.04 -0.03 -0.02 0.00 0.01 -0.03 -0.01 0.08 0.09 -0.26 -0.00 0.00 -0.00 0.07 -0.08 0.00 0.00 0.01 0.02 -0.04 -0.36 -0.37 0.00 0.00 -0.00 -0.11 0.01 -0.05 -0.00 0.01 0.00 -0.04 -0.10 -0.02 -0.02 -0.01 0.01 -0.01 0.24 -0.08 -0.01 0.01 0.00 -0.13 -0.02 0.02 0.53 0.06 0.07 -0.02 -0.01 0.01 0.34 -0.16 -0.26 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.01 0.04 0.03 -0.03 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.22 0.08 -0.08 -0.12 -0.02 -0.04 -0.00 -0.01 -0.00 0.05 0.04 -0.12 -0.00 0.01 0.00 0.16 -0.19 -0.00 -0.00 -0.02 -0.02 0.05 0.42 0.52 0.00 -0.02 0.00 0.01 0.03 0.05 -0.00 0.01 0.01 -0.02 -0.06 -0.03 0.00 -0.01 0.02 -0.07 0.33 -0.28 -0.02 -0.01 -0.01 0.15 0.04 -0.04 0.09 0.05 0.05 -0.01 -0.01 0.02 0.28 -0.14 -0.22 0.01 0.03 -0.02 -0.01 0.01 -0.00 0.04 0.00 0.01 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.12 -0.03 -0.04 0.24 0.06 0.04 -0.00 0.00 0.00 0.02 0.04 -0.11 0.01 -0.02 0.00 -0.34 0.41 -0.01 0.00 -0.01 -0.01 0.03 0.17 0.29 -0.01 0.00 0.00 -0.10 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.06 -0.14 0.25 -0.02 -0.00 -0.02 0.04 -0.00 0.03 0.55 0.07 0.08 0.00 0.00 -0.01 -0.07 0.03 0.06 -0.02 0.00 0.01 0.01 -0.02 0.00 -0.08 -0.01 -0.02 0.22 0.19 -0.03 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.07 0.09 -0.03 -0.25 -0.06 -0.05 -0.00 0.01 0.00 -0.10 0.15 -0.10 -0.00 0.02 0.00 0.28 -0.33 0.00 -0.00 -0.01 0.00 0.01 0.05 0.08 0.01 -0.02 0.00 -0.04 0.03 0.02 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 0.01 -0.01 0.08 -0.36 0.32 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.40 0.05 0.06 0.01 0.01 -0.01 -0.17 0.08 0.14 -0.01 -0.01 0.02 -0.00 0.02 -0.01 0.10 -0.01 0.03 -0.33 -0.30 0.07 0.69 -0.04 -0.43 -0.03 -0.03 0.05 -0.18 -0.07 0.10 -0.06 -0.01 -0.01 -0.12 0.19 0.14 0.01 0.17 0.01 -0.13 0.15 0.27 -0.03 0.01 0.00 0.07 -0.12 0.12 0.01 -0.04 0.01 0.04 -0.10 0.06 -0.01 -0.01 -0.04 -0.02 -0.00 -0.07 -0.01 0.06 0.00 0.03 0.01 0.01 -0.01 0.00 -0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.10 -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 0.01 0.01 -0.00 0.10 0.66 0.07 0.04 -0.16 0.10 -0.05 -0.05 0.02 -0.08 -0.08 -0.10 0.06 -0.13 -0.10 -0.13 -0.28 0.07 -0.45 -0.00 0.13 -0.03 0.01 0.00 0.02 -0.05 0.05 0.02 0.01 -0.01 -0.17 0.25 -0.01 0.02 0.01 0.02 0.03 0.04 0.13 -0.04 -0.01 -0.01 -0.04 -0.03 -0.06 -0.00 0.00 -0.00 0.02 0.04 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.03 -0.00 -0.01 0.07 0.06 -0.01 0.29 -0.08 0.46 -0.05 0.11 -0.11 -0.01 0.00 -0.02 -0.10 -0.06 -0.14 0.00 -0.02 0.00 -0.21 0.53 -0.01 -0.06 -0.25 -0.41 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.01 -0.09 0.15 -0.06 0.01 -0.02 -0.01 0.02 0.10 0.09 0.02 -0.12 0.03 0.00 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.03 -0.01 0.03 0.03 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.21 -0.36 0.12 0.72 0.20 0.12 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.00 -0.01 0.23 -0.33 0.05 0.01 0.01 -0.00 0.02 0.04 0.13 0.03 0.12 -0.03 -0.06 -0.04 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.01 -0.07 -0.06 0.01 -0.00 0.06 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 -0.03 0.02 0.66 0.34 -0.23 0.46 -0.07 -0.24 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.06 -0.07 -0.02 -0.03 -0.01 0.01 -0.04 -0.12 -0.25 0.03 -0.00 -0.00 0.10 0.04 0.15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 -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 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.04 0.09 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.04 0.57 -0.49 -0.17 -0.27 0.29 0.46 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.06 -0.01 0.01 0.00 -0.03 -0.11 -0.09 -0.05 0.04 -0.01 0.06 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.02 0.01 0.01 0.16 -0.04 -0.02 -0.09 0.02 0.08 0.01 0.01 -0.01 -0.03 -0.01 0.21 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.13 -0.12 0.02 -0.03 0.01 -0.00 -0.01 -0.00 0.01 0.04 0.06 -0.17 0.00 -0.01 -0.01 0.05 0.11 0.09 -0.00 0.00 0.01 0.01 0.04 -0.09 0.03 -0.10 -0.07 0.00 -0.00 0.00 -0.03 0.01 -0.04 0.00 0.05 -0.01 -0.03 0.01 -0.05 0.39 -0.33 0.24 0.04 0.24 0.64 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.55 0.12 0.07 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.07 -0.00 0.01 -0.00 -0.01 -0.08 0.06 -0.04 -0.04 0.01 0.08 -0.02 0.01 0.04 0.00 -0.04 -0.12 -0.19 0.57 0.00 -0.00 -0.00 0.01 0.04 0.02 0.01 -0.01 -0.03 -0.03 -0.10 0.25 -0.08 0.27 0.19 0.00 -0.00 0.00 -0.03 0.01 -0.06 0.01 0.05 -0.02 -0.01 0.00 -0.02 0.12 -0.10 0.07 0.01 0.07 0.20 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.03 -0.03 -0.01 -0.09 0.04 0.05 -0.00 -0.00 0.01 0.01 0.01 -0.08 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.05 0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.04 -0.05 0.00 -0.01 -0.01 0.04 0.08 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.04 -0.49 0.10 -0.56 0.09 0.58 -0.17 0.00 -0.00 0.01 -0.04 0.04 -0.03 -0.00 -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 -0.01 -0.00 -0.01 0.08 -0.01 0.06 0.05 0.04 -0.06 0.01 0.01 0.05 -0.02 -0.03 0.03 0.03 -0.04 -0.07 -0.07 0.69 0.01 -0.01 0.01 0.02 0.17 -0.14 -0.42 -0.36 0.06 -0.16 0.05 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.06 -0.00 0.00 0.01 -0.02 -0.06 -0.04 -0.00 0.00 0.01 0.02 0.03 -0.06 0.00 -0.06 -0.04 0.00 -0.00 0.00 -0.05 0.01 -0.05 0.01 0.05 -0.02 0.01 0.00 0.01 -0.15 0.09 -0.08 -0.02 -0.08 -0.20 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.01 -0.02 0.04 0.09 -0.25 0.07 0.04 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.23 0.02 -0.03 0.03 0.05 0.44 -0.36 0.14 0.14 -0.02 -0.41 0.13 -0.07 0.02 0.00 -0.02 -0.05 -0.08 0.25 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.03 0.06 0.12 -0.29 0.04 -0.29 -0.20 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.02 0.00 0.02 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.05 -0.01 -0.00 0.04 0.09 0.19 -0.06 -0.03 -0.07 0.04 0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.02 -0.03 0.02 0.04 0.36 -0.31 0.03 0.04 -0.01 -0.33 0.10 -0.06 -0.01 -0.00 0.01 0.04 0.06 -0.19 0.00 -0.01 -0.01 0.03 0.08 0.04 0.01 -0.02 -0.04 -0.05 -0.18 0.43 -0.17 0.44 0.30 -0.00 0.00 -0.00 0.03 -0.01 0.03 -0.01 -0.03 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.02 0.01 -0.51 0.21 0.31 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.05 0.02 -0.04 -0.04 0.24 0.53 0.41 -0.00 0.00 0.01 0.01 0.03 -0.07 0.02 -0.08 -0.05 -0.01 0.00 -0.01 0.11 -0.03 0.08 -0.03 -0.08 0.04 0.01 -0.00 0.01 -0.09 0.07 -0.05 -0.01 -0.06 -0.15 -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 -0.05 -0.03 -0.16 0.63 -0.12 0.06 0.31 0.64 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.03 -0.03 -0.00 -0.00 -0.01 -0.01 -0.08 0.09 0.02 0.09 -0.02 0.10 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 -0.08 0.21 0.10 0.63 0.09 -0.62 0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 -0.05 0.01 -0.00 0.00 0.01 0.06 -0.02 0.01 -0.01 -0.01 0.02 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 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.19 0.12 0.69 -0.11 0.60 -0.30 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.04 -0.00 -0.00 0.00 0.00 0.06 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.08 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.24 -0.20 -0.05 -0.06 0.01 -0.00 0.91 -0.08 -0.02 0.01 0.01 0.02 -0.04 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.03 -0.01 0.01 0.13 -0.17 0.00 0.00 -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 -0.06 0.06 -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 -0.01 -0.00 -0.03 0.01 -0.07 0.04 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.01 0.70 0.57 0.16 -0.02 0.00 -0.00 0.32 -0.03 -0.01 -0.02 -0.02 -0.06 -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 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.03 0.13 -0.13 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.05 -0.03 0.00 0.00 0.00 -0.08 -0.07 -0.02 0.01 -0.00 0.00 -0.12 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.01 0.02 0.73 -0.09 -0.28 -0.00 -0.01 0.02 0.00 -0.03 0.00 0.02 0.22 -0.29 0.01 0.02 -0.00 -0.11 -0.29 0.03 0.04 0.01 0.03 -0.01 0.01 -0.00 -0.01 0.02 0.02 0.22 -0.21 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.12 -0.10 -0.03 -0.01 0.00 -0.00 0.17 -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 0.05 -0.01 -0.02 0.00 0.02 -0.04 -0.01 0.06 0.00 -0.04 -0.43 0.56 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.02 0.04 0.04 0.47 -0.45 0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.06 -0.04 -0.01 0.00 -0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.03 -0.00 0.02 0.21 -0.27 -0.01 -0.05 0.01 0.28 0.77 -0.07 -0.06 -0.03 -0.05 -0.02 0.02 -0.01 -0.01 0.02 0.03 0.29 -0.28 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.01 -0.00 0.00 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.00 0.01 0.55 -0.06 -0.22 0.00 0.01 -0.02 -0.01 0.04 0.00 -0.02 -0.26 0.35 -0.01 -0.03 0.00 0.15 0.42 -0.04 -0.02 -0.01 -0.02 0.02 -0.02 0.01 0.02 -0.03 -0.04 -0.34 0.33 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.08 -0.20 -0.37 -0.41 -0.29 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.01 0.70 -0.23 0.10 0.02 0.02 0.02 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 0.00 0.00 -0.00 -0.02 -0.06 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.08 -0.19 0.45 0.51 0.36 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 0.56 -0.18 0.08 -0.03 -0.03 -0.02 0.03 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.03 -0.04 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 0.04 0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.36 0.72 -0.58 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 0.04 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 0.12 0.98 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.07 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.21 0.53 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.05 -0.04 -0.01 0.02 -0.03 0.18 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.16 0.71 0.25 0.01 0.02 -0.05 0.01 0.00 0.01 0.00 -0.00 0.00 -0.11 -0.02 -0.11 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.01 -0.00 -0.03 0.13 0.04 0.00 0.00 -0.01 -0.04 -0.01 -0.04 0.01 0.08 -0.03 0.69 0.13 0.69 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.08 -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 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.16 0.50 0.84 -0.05 0.04 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.26 0.71 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.04 0.21 -0.06 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.12 -0.56 -0.20 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -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 3367.73931 3949.68407 4897.56626 0.99225 -0.12383 -0.01036 0.12333 0.99156 -0.03986 0.01521 0.03827 0.99915 asymmetric 1 0.02572 0.02193 0.01769 0.53589 0.45693 0.36850 550230.7 29.79 41.44 53.29 65.37 71.08 84.75 98.76 106.26 129.04 145.72 153.18 192.70 215.64 241.39 290.64 306.49 311.67 322.99 336.12 370.11 372.36 388.08 393.76 400.28 446.30 498.23 501.91 517.01 544.74 561.27 609.51 620.68 675.32 706.53 713.90 727.63 740.46 743.42 789.08 806.73 864.35 980.98 1016.49 1066.91 1123.14 1163.28 1215.84 1245.58 1323.19 1418.48 1501.36 1508.11 1641.72 1887.96 2317.24 2321.26 2334.88 2345.46 2351.22 2366.42 2388.56 2484.30 3537.39 3763.30 4707.74 4711.43 4866.96 4911.51 4962.06 5004.22 5323.02 5348.73 5490.23 5494.21 5502.79 5505.56 5507.75 5527.86 0.209572 0.233647 0.234592 0.154935 -936.344452 -936.320377 -936.319432 -936.399089 146.616 81.227 167.651 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.543 144.838 75.266 93.148 1 0.593 1.986 6.566 2 0.593 1.984 5.910 3 0.594 1.982 5.412 4 0.595 1.979 5.007 5 0.595 1.978 4.841 6 0.596 1.974 4.494 7 0.598 1.969 4.192 8 0.599 1.966 4.048 9 0.602 1.956 3.667 10 0.604 1.948 3.429 11 0.605 1.944 3.332 12 0.613 1.919 2.889 13 0.618 1.903 2.674 14 0.625 1.882 2.460 15 0.639 1.837 2.115 16 0.644 1.821 2.018 17 0.645 1.816 1.987 18 0.649 1.804 1.923 19 0.654 1.789 1.851 20 0.667 1.751 1.680 21 0.668 1.748 1.670 22 0.674 1.729 1.598 23 0.676 1.722 1.573 24 0.679 1.714 1.545 25 0.699 1.654 1.361 26 0.724 1.583 1.183 27 0.726 1.578 1.171 28 0.734 1.556 1.125 29 0.749 1.516 1.045 30 0.758 1.491 1.000 31 0.786 1.419 0.880 32 0.792 1.402 0.854 33 0.826 1.318 0.739 34 0.847 1.270 0.681 35 0.852 1.258 0.668 36 0.861 1.237 0.644 37 0.870 1.218 0.622 38 0.872 1.213 0.618 39 0.904 1.143 0.547 40 0.916 1.116 0.522 41 0.959 1.030 0.448 0.542962e-71 -71.265231 -164.094258 0.135217e+26 25.131030 57.866334 0.154793e-85 -85.810248 -197.585398 1 0.100057e+02 1.000248 2.303157 2 0.718927e+01 0.856685 1.972589 3 0.558758e+01 0.747224 1.720546 4 0.455163e+01 0.658167 1.515485 5 0.418471e+01 0.621665 1.431437 6 0.350632e+01 0.544852 1.254567 7 0.300520e+01 0.477873 1.100343 8 0.279110e+01 0.445776 1.026437 9 0.229264e+01 0.360335 0.829703 10 0.202580e+01 0.306596 0.705963 11 0.192522e+01 0.284481 0.655041 12 0.152065e+01 0.182031 0.419141 13 0.135293e+01 0.131277 0.302276 14 0.120205e+01 0.079924 0.184032 15 0.986304e+00 -0.005989 -0.013791 16 0.931237e+00 -0.030940 -0.071242 17 0.914423e+00 -0.038853 -0.089462 18 0.879467e+00 -0.055780 -0.128439 19 0.841733e+00 -0.074825 -0.172292 20 0.756090e+00 -0.121427 -0.279595 21 0.750937e+00 -0.124397 -0.286434 22 0.716591e+00 -0.144729 -0.333250 23 0.704835e+00 -0.151913 -0.349792 24 0.691720e+00 -0.160070 -0.368575 25 0.609533e+00 -0.215003 -0.495063 26 0.534066e+00 -0.272405 -0.627236 27 0.529288e+00 -0.276308 -0.636222 28 0.510301e+00 -0.292173 -0.672754 29 0.478008e+00 -0.320565 -0.738128 30 0.460179e+00 -0.337073 -0.776139 31 0.413330e+00 -0.383703 -0.883510 32 0.403458e+00 -0.394202 -0.907683 33 0.359551e+00 -0.444240 -1.022900 34 0.337336e+00 -0.471937 -1.086675 35 0.332355e+00 -0.478398 -1.101552 36 0.323327e+00 -0.490358 -1.129090 37 0.315176e+00 -0.501447 -1.154624 38 0.313336e+00 -0.503990 -1.160480 39 0.286572e+00 -0.542766 -1.249766 40 0.276999e+00 -0.557522 -1.283743 41 0.248361e+00 -0.604917 -1.392872 0.385489e+11 10.586012 24.375194 1 0.105182e+02 1.021942 2.353107 2 0.770663e+01 0.886865 2.042081 3 0.610990e+01 0.786034 1.809911 4 0.507901e+01 0.705779 1.625116 5 0.471447e+01 0.673433 1.550637 6 0.404179e+01 0.606574 1.396688 7 0.354651e+01 0.549801 1.265963 8 0.333554e+01 0.523166 1.204633 9 0.284653e+01 0.454315 1.046099 10 0.258659e+01 0.412727 0.950340 11 0.248909e+01 0.396040 0.911917 12 0.210075e+01 0.322374 0.742293 13 0.194237e+01 0.288332 0.663909 14 0.180190e+01 0.255730 0.588840 15 0.160580e+01 0.205692 0.473623 16 0.155698e+01 0.192282 0.442747 17 0.154219e+01 0.188139 0.433207 18 0.151166e+01 0.179455 0.413211 19 0.147904e+01 0.169979 0.391392 20 0.140646e+01 0.148128 0.341077 21 0.140217e+01 0.146800 0.338019 22 0.137379e+01 0.137919 0.317571 23 0.136417e+01 0.134869 0.310547 24 0.135351e+01 0.131461 0.302700 25 0.128837e+01 0.110041 0.253379 26 0.123159e+01 0.090467 0.208308 27 0.122811e+01 0.089238 0.205477 28 0.121443e+01 0.084372 0.194273 29 0.119173e+01 0.076178 0.175407 30 0.117953e+01 0.071710 0.165118 31 0.114872e+01 0.060215 0.138651 32 0.114248e+01 0.057848 0.133200 33 0.111585e+01 0.047608 0.109620 34 0.110315e+01 0.042636 0.098174 35 0.110038e+01 0.041544 0.095658 36 0.109543e+01 0.039586 0.091150 37 0.109105e+01 0.037843 0.087137 38 0.109007e+01 0.037453 0.086239 39 0.107630e+01 0.031934 0.073531 40 0.107160e+01 0.030033 0.069154 41 0.105829e+01 0.024603 0.056651 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.288926e+07 6.460786 14.876510 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6411 2.0825 5.3976 6.3597 -76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189 3.3315 -4.3030 0.9716 -8.5054 6.5540 -9.5189 51.6783 19.2728 2.3109 12.8767 0.1238 43.6593 -42.4351 -9.8080 46.3590 11.0719 -1631.3764 -1399.7905 -778.8429 29.5157 155.3796 -43.3260 88.4982 -32.7687 -99.6883 -560.6067 -472.9584 -360.5681 -61.2740 26.7073 -18.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5540239 1.798E-9 1.769E-5 0.2095718 0.2336474 -936.3203766 -936.3194324 -936.3990886 -0.8852558,3.8360972,-2.9508415,10.3516711,-0.9974408,-1.4163535 C01 [X(B1F3H16O8)] -0.5903713 2.4014951 0.3805351 2.3541654 -0.1216214 -0.028812 -0.0696401 2.3152587 0.0009622 -0.09201 -0.0531895 2.3882083 -1.0512212 -0.2767987 -0.1165619 -0.3175176 -0.8095781 -0.0930717 -0.0947561 -0.0737089 -0.6320359 -0.7855485 0.097694 -0.1762261 0.0782663 -0.746921 0.2611544 -0.1386421 0.2631206 -1.3309406 -0.6488353 0.2093368 -0.001883 0.2083656 -1.2684072 0.0240936 0.009161 0.022124 -0.6025307 -1.5601334 -0.1215096 0.1848646 -0.1267101 -1.3794689 -0.3303018 0.1668112 -0.3457217 -1.0608906 0.3261718 -0.046177 -0.0021332 -0.0591079 1.5748528 0.4558237 -0.0033187 0.4468898 0.5787635 1.5042245 0.4889721 0.2466949 0.4932039 0.5550991 0.0500419 0.2811069 0.0630666 0.4455071 0.4341436 -0.024657 -0.007461 -0.0223683 0.3816638 -0.0212767 -0.0366244 -0.0600725 0.2973238 0.5067258 -0.0867705 0.1015193 -0.0999249 0.513662 -0.0755128 0.1102576 -0.0830057 0.4078638 -1.326883 -0.0371219 -0.1433776 -0.0450419 -1.0030181 0.1689119 -0.1531143 0.1866746 -0.7670046 0.603099 -0.2846676 0.1734062 -0.3077087 0.7757046 -0.3189176 0.1627545 -0.2868149 0.5548052 -0.6543186 0.0696019 0.1207376 0.0741832 -1.3093761 0.0015413 0.0797051 -0.0226226 -1.130581 0.3835745 0.0123794 -0.1100255 0.021348 0.5531356 -0.3199282 -0.1150182 -0.3355609 0.9975654 0.3911584 0.0001724 -0.0422148 0.0233306 0.3946835 -0.0193294 -0.0334912 -0.0692443 0.3388044 0.3450595 -0.03879 -0.046849 -0.0511008 0.375677 -0.0060428 -0.007049 0.0261682 0.4126208 -1.0224114 0.0766005 -0.0522128 0.0879384 -0.8483345 0.1372774 -0.0737791 0.1366636 -0.7108415 0.4796928 0.0689733 -0.116682 0.0614997 0.52287 -0.1510267 -0.06913 -0.0925412 0.4312432 -1.1213405 -0.2464492 -0.0032439 -0.2597789 -0.9905901 0.0696184 0.0405844 0.0886903 -1.1445067 0.4552807 0.0727712 -0.1656696 0.109685 0.4461096 -0.1880384 -0.2203531 -0.1597873 0.9028799 -0.864354 -0.2069902 -0.1200477 -0.2001814 -0.9453445 0.1213006 -0.1287257 0.1354105 -1.1003243 0.3501525 0.0224763 0.0131268 0.0579107 0.3909995 -0.0495538 0.0544971 -0.0450784 0.3731522 0.6222636 0.2529378 0.2511926 0.2380541 0.6162162 0.163366 0.221447 0.1594179 0.5417573 -1.0036005 0.1540881 0.034269 0.1187784 -0.7162439 0.1194553 0.0243286 0.1195795 -1.1520275 0.7527834 -0.1807374 0.210887 -0.2051751 0.4267577 -0.0998759 0.2234037 -0.0916934 0.5753613 0.3722661 -0.0786447 -0.004606 -0.023212 0.3020377 0.006354 -0.0193721 -0.0091654 0.431038 -1.1328395 0.038412 -0.0184213 0.0205373 -0.8293545 0.2562955 -0.0063293 0.2294438 -0.940442 0.4103982 -0.021937 0.016981 0.0201791 0.2945226 -0.0586373 0.0315441 -0.0229412 0.3930317 0.8803262 0.2084565 -0.1972516 0.1741875 0.4073863 -0.1046834 -0.2138882 -0.1261015 0.5021996 105.1099032|1.5110682|104.3372146|1.202482|-2.2125552|102.7075981 -0.000011275 0.000027360 -0.000072477 -0.000001529 0.000006309 0.000013276 0.000012942 -0.000004799 0.000059237 0.000007683 -0.000011298 0.000022263 -0.000041233 0.000000519 0.000035783 0.000014050 0.000010264 -0.000011694 0.000016066 -0.000010366 -0.000001802 -0.000005422 0.000005591 -0.000003786 0.000011551 0.000002011 -0.000007639 -0.000019920 0.000032886 0.000001166 0.000004587 -0.000032076 -0.000004327 -0.000024277 0.000029492 -0.000017180 -0.000014343 -0.000015696 0.000017258 0.000010702 0.000003471 -0.000001289 -0.000005260 -0.000005102 -0.000004193 0.000025753 -0.000004077 -0.000004591 -0.000010984 0.000004646 0.000001488 0.000001082 -0.000022870 0.000010048 0.000002838 -0.000003489 0.000007835 -0.000000214 0.000017220 -0.000018096 -0.000009796 0.000000323 0.000011450 -0.000005187 -0.000002431 -0.000009004 0.000003759 -0.000001227 -0.000004099 0.000040377 -0.000018528 0.000022664 0.000006484 -0.000013010 -0.000001786 -0.000001150 0.000007043 0.000001252 -0.000005670 -0.000003490 -0.000023518 -0.000001615 0.000001321 -0.000018239 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF144 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 928.4149889934 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) -0.0287806019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394482 0.000000 1.431741 2.304725 0.000000 1.394048 2.312185 2.295058 0.000000 1.489310 2.337044 2.389135 2.347411 0.000000 2.143837 2.485635 2.882840 3.244441 1.029789 0.000000 2.156718 3.264975 2.621911 2.761696 1.029990 1.689531 0.000000 4.008010 3.474747 3.308099 4.975394 4.990127 4.882205 5.541282 0.000000 2.953698 3.639995 1.885768 4.024250 3.091909 3.146621 2.968652 3.560367 0.000000 3.498927 4.721879 3.573114 3.843771 2.541456 3.044461 1.512150 6.604213 3.448107 0.000000 3.921763 5.081971 3.684113 4.477691 3.041141 3.333624 2.079199 6.464307 3.043976 0.990677 0.000000 3.453040 3.328879 3.992242 4.662341 2.541150 1.511376 3.051926 5.105567 3.765582 4.147439 4.199909 0.000000 3.520072 3.261761 3.767112 4.858994 2.949576 2.005417 3.465658 4.337348 3.329696 4.546988 4.445621 0.991008 0.000000 3.657676 4.999266 3.617607 3.704801 3.023918 3.726932 2.056303 6.816567 3.726676 0.965990 1.561493 4.965875 5.309469 0.000000 3.792994 3.370134 4.544871 4.912442 3.007469 2.047885 3.691686 5.385322 4.575786 4.897306 5.062631 0.966123 1.561789 5.685912 0.000000 3.830748 3.609085 2.872466 4.664318 4.906451 4.968876 5.328010 0.965806 3.193119 6.259132 6.106190 5.420240 4.717904 6.353148 5.812072 0.000000 2.891895 2.857422 1.909154 3.751918 3.985182 4.140353 4.394230 1.532274 2.530969 5.357085 5.278765 4.773589 4.187838 5.444512 5.206637 0.970910 0.000000 3.845640 4.402473 2.841302 4.973285 3.799926 3.654524 3.620679 3.867319 0.971331 3.915371 3.303993 3.940558 3.392562 4.291271 4.802783 3.593891 3.138079 0.000000 4.386984 4.850534 3.188222 5.452137 4.596627 4.501378 4.468933 3.571600 1.545079 4.751757 4.134153 4.768564 4.110183 5.005082 5.574753 3.202011 2.976651 0.984241 0.000000 4.087211 3.746680 3.779004 5.475427 4.023219 3.325106 4.454955 3.217074 2.966276 5.406793 5.091288 2.706749 1.723048 6.035062 3.180761 3.677535 3.452320 2.772411 3.127409 0.000000 3.817801 3.254171 3.515409 5.156873 4.084632 3.515787 4.656292 2.380267 3.114815 5.753675 5.540646 3.133879 2.207258 6.284589 3.442755 2.977458 2.841749 3.136364 3.328719 0.966004 0.000000 3.853006 3.837147 3.274763 5.208496 3.793954 3.256317 4.033444 3.207934 2.099789 4.805754 4.386404 2.970782 2.111675 5.374708 3.655950 3.412135 3.103513 1.793636 2.193737 0.983787 1.541794 0.000000 5.427274 5.675578 4.110163 6.365213 6.002804 5.964991 6.002741 3.264184 3.053247 6.369985 5.812259 6.216660 5.437192 6.480538 6.903854 2.784482 3.085348 2.761804 1.797905 4.093375 3.978525 3.395575 0.000000 4.836203 4.937371 3.579449 5.763669 5.585197 5.570031 5.731616 2.326688 2.919012 6.309389 5.884487 5.875815 5.089992 6.418134 6.472714 1.813523 2.235765 2.881247 2.078697 3.764106 3.437266 3.193699 0.982524 0.000000 6.086478 6.186552 4.853566 7.119617 6.590006 6.419647 6.639881 3.498820 3.689425 7.043397 6.438643 6.456156 5.596992 7.242075 7.107700 3.251929 3.695016 3.226637 2.308101 4.076875 4.008312 3.506974 0.965284 1.547539 0.000000 5.006107 5.995867 4.387484 5.794326 4.288774 4.300266 3.510133 6.510990 3.000784 2.717135 1.727259 4.732271 4.700773 3.140086 5.689110 6.158829 5.518673 2.741922 3.434141 4.898188 5.502700 4.064767 5.109278 5.446851 5.594424 0.000000 5.523367 6.398520 5.041795 6.401926 4.627499 4.452964 3.905185 6.964711 3.590305 3.174305 2.247054 4.611045 4.623978 3.772150 5.556195 6.724097 6.112820 3.190976 3.930891 4.927054 5.656925 4.195477 5.640050 5.997292 5.996426 0.965358 0.000000 4.552811 5.423045 3.782532 5.483203 4.028206 3.968446 3.427785 5.594726 2.165705 3.037943 2.135397 4.336376 4.124532 3.467442 5.296700 5.264868 4.684761 1.773104 2.473586 4.071121 4.639790 3.181478 4.191315 4.507460 4.658773 0.983191 1.549474 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:-1.2471,-1.3502,-.5224;-.8744,-2.3476,.3781;-.0713,-.7646,-1.092;-2.0411,-1.8478,-1.5545;-2.015,-.3138,.2221;-1.7173,-.1567,1.1954;-2.1568,.5872,-.2566;2.5943,-2.2257,.213;.7997,.778,-.4455;-2.4187,1.9234,-.9141;-1.6607,2.5425,-.7602;-1.2727,.0805,2.6202;-.288,-.0292,2.5963;-2.4826,1.8169,-1.8721;-1.604,-.6302,3.1845;2.5422,-1.8866,-.6898;1.6225,-1.591,-.7873;1.3538,1.4317,.0117;2.2563,1.2847,-.3522;1.4112,-.1023,2.3204;1.6048,-.9891,1.9899;1.4605,.4736,1.5242;3.8085,.5819,-.9263;3.4719,-.3351,-.821;4.4823,.6845,-.2428;-.309,3.5664,-.4317;-.4479,4.0367,.3998;.38,2.8924,-.2375; 0.5358910 0.4569331 0.3684976 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= 1.61D-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 -936.554023940995 -936.554023941 1 9.335039950633e+02 -4.076029598409e+03 1.277573431776e+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. PT106.700S Fri May 5 11:14:08 2023 -24.66078 -24.65134 -24.64908 -19.16479 -19.13676 -19.13633 -19.13349 -19.12925 -19.12789 -19.12669 -19.12538 -6.87310 -1.21154 -1.16862 -1.16506 -1.06549 -1.03066 -1.02878 -1.02362 -1.01863 -1.01086 -1.00929 -1.00214 -0.59785 -0.58599 -0.55064 -0.54577 -0.54420 -0.54147 -0.53552 -0.53269 -0.53036 -0.52498 -0.51289 -0.50208 -0.44451 -0.43713 -0.43331 -0.42373 -0.42159 -0.41340 -0.40603 -0.40333 -0.39983 -0.39411 -0.39070 -0.38339 -0.37886 -0.37012 -0.34123 -0.33530 -0.33265 -0.32884 -0.32698 -0.32593 -0.32098 -0.00904 0.01642 0.02528 0.02660 0.05793 0.05970 0.07378 0.07840 0.09546 0.09954 0.11023 0.12841 0.13065 0.13421 0.13627 0.13870 0.14420 0.15364 0.15877 0.16388 0.17171 0.17717 0.18249 0.18845 0.19169 0.19903 0.20162 0.20748 0.21331 0.21611 0.21776 0.22488 0.23326 0.24479 0.24586 0.24687 0.25432 0.25791 0.26143 0.26538 0.27178 0.27673 0.28091 0.28743 0.29460 0.29771 0.30260 0.30835 0.31090 0.31443 0.32371 0.33256 0.34149 0.34955 0.36019 0.36444 0.37141 0.38098 0.39626 0.41313 0.42817 0.43529 0.45159 0.47201 0.48010 0.49762 0.50332 0.50922 0.51898 0.53246 0.53829 0.54624 0.55205 0.55818 0.56794 0.57821 0.58555 0.59002 0.59424 0.61463 0.64449 0.64969 0.66610 0.67180 0.68776 0.69253 0.69941 0.77234 0.93565 0.93801 0.95099 0.95895 0.96525 0.96678 0.97738 0.99040 0.99612 1.01045 1.01704 1.02605 1.03404 1.04142 1.04746 1.06668 1.07163 1.08342 1.08511 1.10266 1.11466 1.13034 1.13439 1.15251 1.17095 1.19500 1.23284 1.24795 1.25772 1.26552 1.27548 1.28694 1.29293 1.30143 1.31099 1.31863 1.33153 1.33964 1.34326 1.35389 1.36221 1.37687 1.38576 1.39408 1.40047 1.40467 1.41985 1.42709 1.43344 1.44584 1.46108 1.46350 1.48201 1.48797 1.50173 1.51215 1.52931 1.54954 1.56038 1.56129 1.58416 1.59481 1.61336 1.62602 1.63903 1.64949 1.66728 1.67833 1.71181 1.73579 1.74491 1.77171 1.77618 1.79989 1.80097 1.86379 1.89041 1.97032 1.99936 2.01803 2.01845 2.02390 2.03634 2.04352 2.07127 2.09273 2.13138 2.17840 2.21799 2.25527 2.28779 2.30253 2.31383 2.34655 2.35057 2.37207 2.38763 2.42112 2.44859 2.52641 2.58101 2.59800 2.59850 2.61440 2.64537 2.66447 2.70884 2.71960 2.73552 2.75577 2.76979 2.78733 2.81303 2.82412 2.83938 2.87248 3.07139 3.08018 3.09200 3.09975 3.10339 3.12195 3.12730 3.13775 3.13976 3.15796 3.16314 3.16838 3.19202 3.21448 3.22865 3.25761 3.29071 3.30180 3.30854 3.31639 3.32147 3.32771 3.37687 3.47176 3.60569 3.66528 3.69983 3.71191 3.71830 3.72923 3.76867 3.78252 3.79370 3.79666 3.80859 3.81904 3.83306 3.83850 3.87311 3.87934 3.89695 3.90123 3.90724 3.92338 3.92657 3.93291 3.95215 3.97048 3.97398 4.08361 4.23584 4.24893 4.38273 4.63783 4.65347 4.98866 4.99222 5.00769 5.01460 5.01958 5.02465 5.08103 5.16160 5.34704 5.35939 5.39065 5.39641 5.41360 5.43087 5.47168 5.55808 5.63390 5.64101 5.65289 5.65550 5.66808 5.68641 5.71132 5.79806 6.31669 6.32574 6.34654 6.41215 6.42625 6.43537 6.52706 6.59997 6.66542 14.54689 49.86845 49.87573 49.88303 49.89658 49.91560 49.93207 49.94828 49.96195 66.83051 66.83635 66.85428 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 0.932125 -0.407208 -0.412949 -0.394121 -0.898324 0.567589 0.590371 0.310562 0.359952 -0.754772 0.452262 -0.756345 0.449023 0.320753 0.330151 -0.643754 0.316825 -0.814464 0.451182 -0.687088 0.297832 0.391846 -0.734404 0.413310 0.319105 -0.730860 0.315968 0.415431 -0.00000 2.6411 2.0825 5.3976 6.3597 -76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189 3.3315 -4.3030 0.9716 -8.5054 6.5540 -9.5189 51.6783 19.2728 2.3109 12.8767 0.1238 43.6593 -42.4351 -9.8080 46.3590 11.0719 -1631.3763 -1399.7905 -778.8427 29.5157 155.3796 -43.3260 88.4982 -32.7687 -99.6883 -560.6067 -472.9584 -360.5681 -61.2740 26.7073 -18.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5540239 RMSD=2.157e-09 Dipole=-0.5903715,2.4014949,0.3805342 Quadrupole=-0.8852572,3.8360974,-2.9508401,10.3516743,-0.9974408,-1.4163515 PG=C01 [X(B1F3H16O8)] 0 1.1477548697 -1.3355785889 0.7953407308 0 2.2222329958 -0.5038477341 1.1088680729 0 0.6873909314 -1.0344722037 -0.5265077694 0 1.4975044808 -2.6840002595 0.8482887786 0 0.0582193753 -1.0794123412 1.7778553447 0 -0.0178415897 -0.1078665509 2.1106905543 0 -0.8735114335 -1.4479119037 1.5391809287 0 2.5225948551 1.4222103408 -1.7675792173 0 -0.7057843128 0.1646050896 -0.9476943587 0 -2.2595529823 -1.9829033185 1.2576297217 0 -2.7728232148 -1.3453974181 0.6994346024 0 -0.1353402577 1.3205395233 2.5903862694 0 0.0939723736 1.8698777903 1.7980862621 0 -2.2040355893 -2.7989394163 0.743685127 0 0.5531771228 1.4993378977 3.2441212873 0 2.1402747756 0.7058277882 -2.2904645481 0 1.7292931985 0.1178825803 -1.6361857491 0 -1.2653319472 0.9284687734 -1.1642634627 0 -1.0240870919 1.153214684 -2.0916363425 0 0.3641999609 2.6428457468 0.2820413009 0 1.252745782 2.3958248351 -0.0054136776 0 -0.2356390267 2.0974533258 -0.275253354 0 -0.1609909977 1.5321981767 -3.6226166712 0 0.7112091207 1.3181308554 -3.2241259173 0 -0.1493430836 2.4876731679 -3.7593818058 0 -3.6064832358 -0.1739851818 -0.2577626779 0 -4.0532501911 0.4609103367 0.316016279 0 -2.8446431012 0.3141737923 -0.6424241427 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF144 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 928.4149889934 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) -0.0287806019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394482 0.000000 1.431741 2.304725 0.000000 1.394048 2.312185 2.295058 0.000000 1.489310 2.337044 2.389135 2.347411 0.000000 2.143837 2.485635 2.882840 3.244441 1.029789 0.000000 2.156718 3.264975 2.621911 2.761696 1.029990 1.689531 0.000000 4.008010 3.474747 3.308099 4.975394 4.990127 4.882205 5.541282 0.000000 2.953698 3.639995 1.885768 4.024250 3.091909 3.146621 2.968652 3.560367 0.000000 3.498927 4.721879 3.573114 3.843771 2.541456 3.044461 1.512150 6.604213 3.448107 0.000000 3.921763 5.081971 3.684113 4.477691 3.041141 3.333624 2.079199 6.464307 3.043976 0.990677 0.000000 3.453040 3.328879 3.992242 4.662341 2.541150 1.511376 3.051926 5.105567 3.765582 4.147439 4.199909 0.000000 3.520072 3.261761 3.767112 4.858994 2.949576 2.005417 3.465658 4.337348 3.329696 4.546988 4.445621 0.991008 0.000000 3.657676 4.999266 3.617607 3.704801 3.023918 3.726932 2.056303 6.816567 3.726676 0.965990 1.561493 4.965875 5.309469 0.000000 3.792994 3.370134 4.544871 4.912442 3.007469 2.047885 3.691686 5.385322 4.575786 4.897306 5.062631 0.966123 1.561789 5.685912 0.000000 3.830748 3.609085 2.872466 4.664318 4.906451 4.968876 5.328010 0.965806 3.193119 6.259132 6.106190 5.420240 4.717904 6.353148 5.812072 0.000000 2.891895 2.857422 1.909154 3.751918 3.985182 4.140353 4.394230 1.532274 2.530969 5.357085 5.278765 4.773589 4.187838 5.444512 5.206637 0.970910 0.000000 3.845640 4.402473 2.841302 4.973285 3.799926 3.654524 3.620679 3.867319 0.971331 3.915371 3.303993 3.940558 3.392562 4.291271 4.802783 3.593891 3.138079 0.000000 4.386984 4.850534 3.188222 5.452137 4.596627 4.501378 4.468933 3.571600 1.545079 4.751757 4.134153 4.768564 4.110183 5.005082 5.574753 3.202011 2.976651 0.984241 0.000000 4.087211 3.746680 3.779004 5.475427 4.023219 3.325106 4.454955 3.217074 2.966276 5.406793 5.091288 2.706749 1.723048 6.035062 3.180761 3.677535 3.452320 2.772411 3.127409 0.000000 3.817801 3.254171 3.515409 5.156873 4.084632 3.515787 4.656292 2.380267 3.114815 5.753675 5.540646 3.133879 2.207258 6.284589 3.442755 2.977458 2.841749 3.136364 3.328719 0.966004 0.000000 3.853006 3.837147 3.274763 5.208496 3.793954 3.256317 4.033444 3.207934 2.099789 4.805754 4.386404 2.970782 2.111675 5.374708 3.655950 3.412135 3.103513 1.793636 2.193737 0.983787 1.541794 0.000000 5.427274 5.675578 4.110163 6.365213 6.002804 5.964991 6.002741 3.264184 3.053247 6.369985 5.812259 6.216660 5.437192 6.480538 6.903854 2.784482 3.085348 2.761804 1.797905 4.093375 3.978525 3.395575 0.000000 4.836203 4.937371 3.579449 5.763669 5.585197 5.570031 5.731616 2.326688 2.919012 6.309389 5.884487 5.875815 5.089992 6.418134 6.472714 1.813523 2.235765 2.881247 2.078697 3.764106 3.437266 3.193699 0.982524 0.000000 6.086478 6.186552 4.853566 7.119617 6.590006 6.419647 6.639881 3.498820 3.689425 7.043397 6.438643 6.456156 5.596992 7.242075 7.107700 3.251929 3.695016 3.226637 2.308101 4.076875 4.008312 3.506974 0.965284 1.547539 0.000000 5.006107 5.995867 4.387484 5.794326 4.288774 4.300266 3.510133 6.510990 3.000784 2.717135 1.727259 4.732271 4.700773 3.140086 5.689110 6.158829 5.518673 2.741922 3.434141 4.898188 5.502700 4.064767 5.109278 5.446851 5.594424 0.000000 5.523367 6.398520 5.041795 6.401926 4.627499 4.452964 3.905185 6.964711 3.590305 3.174305 2.247054 4.611045 4.623978 3.772150 5.556195 6.724097 6.112820 3.190976 3.930891 4.927054 5.656925 4.195477 5.640050 5.997292 5.996426 0.965358 0.000000 4.552811 5.423045 3.782532 5.483203 4.028206 3.968446 3.427785 5.594726 2.165705 3.037943 2.135397 4.336376 4.124532 3.467442 5.296700 5.264868 4.684761 1.773104 2.473586 4.071121 4.639790 3.181478 4.191315 4.507460 4.658773 0.983191 1.549474 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:-1.2471,-1.3502,-.5224;-.8744,-2.3476,.3781;-.0713,-.7646,-1.092;-2.0411,-1.8478,-1.5545;-2.015,-.3138,.2221;-1.7173,-.1567,1.1954;-2.1568,.5872,-.2566;2.5943,-2.2257,.213;.7997,.778,-.4455;-2.4187,1.9234,-.9141;-1.6607,2.5425,-.7602;-1.2727,.0805,2.6202;-.288,-.0292,2.5963;-2.4826,1.8169,-1.8721;-1.604,-.6302,3.1845;2.5422,-1.8866,-.6898;1.6225,-1.591,-.7873;1.3538,1.4317,.0117;2.2563,1.2847,-.3522;1.4112,-.1023,2.3204;1.6048,-.9891,1.9899;1.4605,.4736,1.5242;3.8085,.5819,-.9263;3.4719,-.3351,-.821;4.4823,.6845,-.2428;-.309,3.5664,-.4317;-.4479,4.0367,.3998;.38,2.8924,-.2375; 0.5358910 0.4569331 0.3684976 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= 1.61D-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 -936.554023940995 -936.554023941 1 9.335039950633e+02 -4.076029598409e+03 1.277573431776e+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 7.6821 161.39 0.0328 0.000 52 57 0.11972 53 57 0.13090 56 57 0.64333 56 58 0.10676 56 59 0.11314 -936.271710921 2 Singlet-A 7.7164 160.68 0.0556 0.000 54 57 -0.17491 55 57 0.64320 55 58 0.13291 3 Singlet-A 7.7960 159.04 0.0688 0.000 52 57 0.12280 53 57 0.63888 53 58 0.12072 56 57 -0.15740 4 Singlet-A 7.8990 156.96 0.0349 0.000 52 57 0.31352 54 57 0.54093 54 58 -0.11550 54 59 0.10520 55 57 0.21038 56 57 -0.10603 5 Singlet-A 7.9699 155.57 0.0790 0.000 52 57 0.56416 53 57 -0.17569 54 57 -0.31032 54 58 0.11546 6 Singlet-A 8.0806 153.43 0.0505 0.000 51 57 0.65584 51 58 -0.14802 7 Singlet-A 8.2268 150.71 0.0646 0.000 50 57 0.65097 50 58 -0.10141 51 58 -0.17133 8 Singlet-A 8.5710 144.65 0.0060 0.000 56 57 -0.11532 56 58 0.65792 9 Singlet-A 8.6332 143.61 0.0326 0.000 54 57 0.21535 54 58 0.53505 54 59 -0.18518 54 62 -0.11220 55 58 0.26774 10 Singlet-A 8.6614 143.14 0.0003 0.000 54 58 -0.24169 55 57 -0.13752 55 58 0.60176 56 59 -0.12697 11 Singlet-A 8.7188 142.20 0.0232 0.000 52 58 -0.12605 53 58 0.47045 54 58 -0.13182 55 58 0.11122 56 57 -0.11899 56 59 0.39883 56 61 0.14630 12 Singlet-A 8.7484 141.72 0.0204 0.000 52 57 -0.12784 52 58 0.15797 53 57 -0.12358 53 58 0.46909 56 59 -0.39878 56 61 -0.17317 13 Singlet-A 8.7754 141.29 0.0199 0.000 49 57 0.14933 50 57 0.18329 50 58 0.16997 51 57 0.19086 51 58 0.55590 52 58 0.16279 14 Singlet-A 8.8496 140.10 0.0165 0.000 52 58 0.29949 55 59 0.38848 55 60 -0.37985 56 60 -0.13845 15 Singlet-A 8.8702 139.78 0.0187 0.000 51 58 -0.15866 52 58 0.52044 54 59 0.13614 55 59 -0.21183 55 60 0.20981 56 59 0.18193 16 Singlet-A 8.9090 139.17 0.0084 0.000 52 58 0.12441 52 60 0.10668 54 59 -0.14460 56 59 0.13595 56 60 0.61784 17 Singlet-A 8.9459 138.59 0.0083 0.000 54 58 0.26057 54 59 0.38296 54 60 0.25423 54 62 0.17637 55 59 0.26084 55 60 0.16240 56 60 0.15898 18 Singlet-A 8.9773 138.11 0.0159 0.000 49 57 -0.17071 52 59 -0.11114 53 59 0.37954 53 60 -0.17913 54 59 0.17873 54 60 0.18815 55 59 -0.31681 55 60 -0.14913 56 60 0.13281 19 Singlet-A 8.9990 137.77 0.0166 0.000 49 57 -0.33333 50 58 0.12982 53 59 0.12773 53 60 -0.22843 54 60 -0.10212 55 59 0.20869 55 60 0.43342 20 Singlet-A 9.0051 137.68 0.0075 0.000 49 57 0.39591 50 58 -0.21605 53 59 0.37208 53 60 -0.22347 54 59 -0.13575 55 59 0.14627 55 60 0.12057 PT4936.300S Fri May 5 11:24:26 2023 -24.66078 -24.65134 -24.64908 -19.16479 -19.13676 -19.13633 -19.13349 -19.12925 -19.12789 -19.12669 -19.12538 -6.87310 -1.21154 -1.16862 -1.16506 -1.06549 -1.03066 -1.02878 -1.02362 -1.01863 -1.01086 -1.00929 -1.00214 -0.59785 -0.58599 -0.55064 -0.54577 -0.54420 -0.54147 -0.53552 -0.53269 -0.53036 -0.52498 -0.51289 -0.50208 -0.44451 -0.43713 -0.43331 -0.42373 -0.42159 -0.41340 -0.40603 -0.40333 -0.39983 -0.39411 -0.39070 -0.38339 -0.37886 -0.37012 -0.34123 -0.33530 -0.33265 -0.32884 -0.32698 -0.32593 -0.32098 -0.00904 0.01642 0.02528 0.02660 0.05793 0.05970 0.07378 0.07840 0.09546 0.09954 0.11023 0.12841 0.13065 0.13421 0.13627 0.13870 0.14420 0.15364 0.15877 0.16388 0.17171 0.17717 0.18249 0.18845 0.19169 0.19903 0.20162 0.20748 0.21331 0.21611 0.21776 0.22488 0.23326 0.24479 0.24586 0.24687 0.25432 0.25791 0.26143 0.26538 0.27178 0.27673 0.28091 0.28743 0.29460 0.29771 0.30260 0.30835 0.31090 0.31443 0.32371 0.33256 0.34149 0.34955 0.36019 0.36444 0.37141 0.38098 0.39626 0.41313 0.42817 0.43529 0.45159 0.47201 0.48010 0.49762 0.50332 0.50922 0.51898 0.53246 0.53829 0.54624 0.55205 0.55818 0.56794 0.57821 0.58555 0.59002 0.59424 0.61463 0.64449 0.64969 0.66610 0.67180 0.68776 0.69253 0.69941 0.77234 0.93565 0.93801 0.95099 0.95895 0.96525 0.96678 0.97738 0.99040 0.99612 1.01045 1.01704 1.02605 1.03404 1.04142 1.04746 1.06668 1.07163 1.08342 1.08511 1.10266 1.11466 1.13034 1.13439 1.15251 1.17095 1.19500 1.23284 1.24795 1.25772 1.26552 1.27548 1.28694 1.29293 1.30143 1.31099 1.31863 1.33153 1.33964 1.34326 1.35389 1.36221 1.37687 1.38576 1.39408 1.40047 1.40467 1.41985 1.42709 1.43344 1.44584 1.46108 1.46350 1.48201 1.48797 1.50173 1.51215 1.52931 1.54954 1.56038 1.56129 1.58416 1.59481 1.61336 1.62602 1.63903 1.64949 1.66728 1.67833 1.71181 1.73579 1.74491 1.77171 1.77618 1.79989 1.80097 1.86379 1.89041 1.97032 1.99936 2.01803 2.01845 2.02390 2.03634 2.04352 2.07127 2.09273 2.13138 2.17840 2.21799 2.25527 2.28779 2.30253 2.31383 2.34655 2.35057 2.37207 2.38763 2.42112 2.44859 2.52641 2.58101 2.59800 2.59850 2.61440 2.64537 2.66447 2.70884 2.71960 2.73552 2.75577 2.76979 2.78733 2.81303 2.82412 2.83938 2.87248 3.07139 3.08018 3.09200 3.09975 3.10339 3.12195 3.12730 3.13775 3.13976 3.15796 3.16314 3.16838 3.19202 3.21448 3.22865 3.25761 3.29071 3.30180 3.30854 3.31639 3.32147 3.32771 3.37687 3.47176 3.60569 3.66528 3.69983 3.71191 3.71830 3.72923 3.76867 3.78252 3.79370 3.79666 3.80859 3.81904 3.83306 3.83850 3.87311 3.87934 3.89695 3.90123 3.90724 3.92338 3.92657 3.93291 3.95215 3.97048 3.97398 4.08361 4.23584 4.24893 4.38273 4.63783 4.65347 4.98866 4.99222 5.00769 5.01460 5.01958 5.02465 5.08103 5.16160 5.34704 5.35939 5.39065 5.39641 5.41360 5.43087 5.47168 5.55808 5.63390 5.64101 5.65289 5.65550 5.66808 5.68641 5.71132 5.79806 6.31669 6.32574 6.34654 6.41215 6.42625 6.43537 6.52706 6.59997 6.66542 14.54689 49.86845 49.87573 49.88303 49.89658 49.91560 49.93207 49.94828 49.96195 66.83051 66.83635 66.85428 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 0.932125 -0.407208 -0.412949 -0.394121 -0.898324 0.567589 0.590371 0.310562 0.359952 -0.754772 0.452262 -0.756345 0.449023 0.320753 0.330151 -0.643754 0.316825 -0.814464 0.451182 -0.687088 0.297832 0.391846 -0.734404 0.413310 0.319105 -0.730860 0.315968 0.415431 0.00000 2.6411 2.0825 5.3976 6.3597 -76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189 3.3315 -4.3030 0.9716 -8.5054 6.5540 -9.5189 51.6783 19.2728 2.3109 12.8767 0.1238 43.6593 -42.4351 -9.8080 46.3590 11.0719 -1631.3763 -1399.7905 -778.8427 29.5157 155.3796 -43.3260 88.4982 -32.7687 -99.6883 -560.6067 -472.9584 -360.5681 -61.2740 26.7073 -18.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5540239 RMSD=2.157e-09 PG=C01 [X(B1F3H16O8)] 0 1.1477548697 -1.3355785889 0.7953407308 0 2.2222329958 -0.5038477341 1.1088680729 0 0.6873909314 -1.0344722037 -0.5265077694 0 1.4975044808 -2.6840002595 0.8482887786 0 0.0582193753 -1.0794123412 1.7778553447 0 -0.0178415897 -0.1078665509 2.1106905543 0 -0.8735114335 -1.4479119037 1.5391809287 0 2.5225948551 1.4222103408 -1.7675792173 0 -0.7057843128 0.1646050896 -0.9476943587 0 -2.2595529823 -1.9829033185 1.2576297217 0 -2.7728232148 -1.3453974181 0.6994346024 0 -0.1353402577 1.3205395233 2.5903862694 0 0.0939723736 1.8698777903 1.7980862621 0 -2.2040355893 -2.7989394163 0.743685127 0 0.5531771228 1.4993378977 3.2441212873 0 2.1402747756 0.7058277882 -2.2904645481 0 1.7292931985 0.1178825803 -1.6361857491 0 -1.2653319472 0.9284687734 -1.1642634627 0 -1.0240870919 1.153214684 -2.0916363425 0 0.3641999609 2.6428457468 0.2820413009 0 1.252745782 2.3958248351 -0.0054136776 0 -0.2356390267 2.0974533258 -0.275253354 0 -0.1609909977 1.5321981767 -3.6226166712 0 0.7112091207 1.3181308554 -3.2241259173 0 -0.1493430836 2.4876731679 -3.7593818058 0 -3.6064832358 -0.1739851818 -0.2577626779 0 -4.0532501911 0.4609103367 0.316016279 0 -2.8446431012 0.3141737923 -0.6424241427 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:1.1478,-1.3356,.7953;2.2222,-.5038,1.1089;.6874,-1.0345,-.5265;1.4975,-2.684,.8483;.0582,-1.0794,1.7779;-.0178,-.1079,2.1107;-.8735,-1.4479,1.5392;2.5226,1.4222,-1.7676;-.7058,.1646,-.9477;-2.2596,-1.9829,1.2576;-2.7728,-1.3454,.6994;-.1353,1.3205,2.5904;.094,1.8699,1.7981;-2.204,-2.7989,.7437;.5532,1.4993,3.2441;2.1403,.7058,-2.2905;1.7293,.1179,-1.6362;-1.2653,.9285,-1.1643;-1.0241,1.1532,-2.0916;.3642,2.6428,.282;1.2527,2.3958,-.0054;-.2356,2.0975,-.2753;-.161,1.5322,-3.6226;.7112,1.3181,-3.2241;-.1493,2.4877,-3.7594;-3.6065,-.174,-.2578;-4.0533,.4609,.316;-2.8446,.3142,-.6424; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF144 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 928.4149889934 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) -0.0287806019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394482 0.000000 1.431741 2.304725 0.000000 1.394048 2.312185 2.295058 0.000000 1.489310 2.337044 2.389135 2.347411 0.000000 2.143837 2.485635 2.882840 3.244441 1.029789 0.000000 2.156718 3.264975 2.621911 2.761696 1.029990 1.689531 0.000000 4.008010 3.474747 3.308099 4.975394 4.990127 4.882205 5.541282 0.000000 2.953698 3.639995 1.885768 4.024250 3.091909 3.146621 2.968652 3.560367 0.000000 3.498927 4.721879 3.573114 3.843771 2.541456 3.044461 1.512150 6.604213 3.448107 0.000000 3.921763 5.081971 3.684113 4.477691 3.041141 3.333624 2.079199 6.464307 3.043976 0.990677 0.000000 3.453040 3.328879 3.992242 4.662341 2.541150 1.511376 3.051926 5.105567 3.765582 4.147439 4.199909 0.000000 3.520072 3.261761 3.767112 4.858994 2.949576 2.005417 3.465658 4.337348 3.329696 4.546988 4.445621 0.991008 0.000000 3.657676 4.999266 3.617607 3.704801 3.023918 3.726932 2.056303 6.816567 3.726676 0.965990 1.561493 4.965875 5.309469 0.000000 3.792994 3.370134 4.544871 4.912442 3.007469 2.047885 3.691686 5.385322 4.575786 4.897306 5.062631 0.966123 1.561789 5.685912 0.000000 3.830748 3.609085 2.872466 4.664318 4.906451 4.968876 5.328010 0.965806 3.193119 6.259132 6.106190 5.420240 4.717904 6.353148 5.812072 0.000000 2.891895 2.857422 1.909154 3.751918 3.985182 4.140353 4.394230 1.532274 2.530969 5.357085 5.278765 4.773589 4.187838 5.444512 5.206637 0.970910 0.000000 3.845640 4.402473 2.841302 4.973285 3.799926 3.654524 3.620679 3.867319 0.971331 3.915371 3.303993 3.940558 3.392562 4.291271 4.802783 3.593891 3.138079 0.000000 4.386984 4.850534 3.188222 5.452137 4.596627 4.501378 4.468933 3.571600 1.545079 4.751757 4.134153 4.768564 4.110183 5.005082 5.574753 3.202011 2.976651 0.984241 0.000000 4.087211 3.746680 3.779004 5.475427 4.023219 3.325106 4.454955 3.217074 2.966276 5.406793 5.091288 2.706749 1.723048 6.035062 3.180761 3.677535 3.452320 2.772411 3.127409 0.000000 3.817801 3.254171 3.515409 5.156873 4.084632 3.515787 4.656292 2.380267 3.114815 5.753675 5.540646 3.133879 2.207258 6.284589 3.442755 2.977458 2.841749 3.136364 3.328719 0.966004 0.000000 3.853006 3.837147 3.274763 5.208496 3.793954 3.256317 4.033444 3.207934 2.099789 4.805754 4.386404 2.970782 2.111675 5.374708 3.655950 3.412135 3.103513 1.793636 2.193737 0.983787 1.541794 0.000000 5.427274 5.675578 4.110163 6.365213 6.002804 5.964991 6.002741 3.264184 3.053247 6.369985 5.812259 6.216660 5.437192 6.480538 6.903854 2.784482 3.085348 2.761804 1.797905 4.093375 3.978525 3.395575 0.000000 4.836203 4.937371 3.579449 5.763669 5.585197 5.570031 5.731616 2.326688 2.919012 6.309389 5.884487 5.875815 5.089992 6.418134 6.472714 1.813523 2.235765 2.881247 2.078697 3.764106 3.437266 3.193699 0.982524 0.000000 6.086478 6.186552 4.853566 7.119617 6.590006 6.419647 6.639881 3.498820 3.689425 7.043397 6.438643 6.456156 5.596992 7.242075 7.107700 3.251929 3.695016 3.226637 2.308101 4.076875 4.008312 3.506974 0.965284 1.547539 0.000000 5.006107 5.995867 4.387484 5.794326 4.288774 4.300266 3.510133 6.510990 3.000784 2.717135 1.727259 4.732271 4.700773 3.140086 5.689110 6.158829 5.518673 2.741922 3.434141 4.898188 5.502700 4.064767 5.109278 5.446851 5.594424 0.000000 5.523367 6.398520 5.041795 6.401926 4.627499 4.452964 3.905185 6.964711 3.590305 3.174305 2.247054 4.611045 4.623978 3.772150 5.556195 6.724097 6.112820 3.190976 3.930891 4.927054 5.656925 4.195477 5.640050 5.997292 5.996426 0.965358 0.000000 4.552811 5.423045 3.782532 5.483203 4.028206 3.968446 3.427785 5.594726 2.165705 3.037943 2.135397 4.336376 4.124532 3.467442 5.296700 5.264868 4.684761 1.773104 2.473586 4.071121 4.639790 3.181478 4.191315 4.507460 4.658773 0.983191 1.549474 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:-1.2471,-1.3502,-.5224;-.8744,-2.3476,.3781;-.0713,-.7646,-1.092;-2.0411,-1.8478,-1.5545;-2.015,-.3138,.2221;-1.7173,-.1567,1.1954;-2.1568,.5872,-.2566;2.5943,-2.2257,.213;.7997,.778,-.4455;-2.4187,1.9234,-.9141;-1.6607,2.5425,-.7602;-1.2727,.0805,2.6202;-.288,-.0292,2.5963;-2.4826,1.8169,-1.8721;-1.604,-.6302,3.1845;2.5422,-1.8866,-.6898;1.6225,-1.591,-.7873;1.3538,1.4317,.0117;2.2563,1.2847,-.3522;1.4112,-.1023,2.3204;1.6048,-.9891,1.9899;1.4605,.4736,1.5242;3.8085,.5819,-.9263;3.4719,-.3351,-.821;4.4823,.6845,-.2428;-.309,3.5664,-.4317;-.4479,4.0367,.3998;.38,2.8924,-.2375; 0.5358910 0.4569331 0.3684976 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= 4.85D-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 -936.560157511877 -936.598154032570 -0.037996520693 -936.598329911787 -0.000175879217 -936.598490129677 -0.000160217890 -936.598500763296 -0.000010633619 -936.598501661281 -0.000000897985 -936.598501695175 -0.000000033894 -936.598501705946 -0.000000010770 -936.598501705987 -0.000000000041 -936.598501706 9 9.333793669454e+02 -4.076367398629e+03 1.277991382349e+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. PT2128.500S Fri May 5 11:28:53 2023 -24.65870 -24.64909 -24.64713 -19.16270 -19.13628 -19.13592 -19.13323 -19.12891 -19.12758 -19.12655 -19.12512 -6.86249 -1.20755 -1.16545 -1.16166 -1.06322 -1.02947 -1.02767 -1.02235 -1.01735 -1.00966 -1.00807 -1.00092 -0.59431 -0.58369 -0.54820 -0.54444 -0.54294 -0.54016 -0.53383 -0.53135 -0.52907 -0.52328 -0.50988 -0.49919 -0.44351 -0.43657 -0.43245 -0.42281 -0.42106 -0.41295 -0.40572 -0.40287 -0.39922 -0.39406 -0.39009 -0.38324 -0.37819 -0.36960 -0.34111 -0.33524 -0.33277 -0.32891 -0.32724 -0.32607 -0.32112 -0.00935 0.01566 0.02470 0.02589 0.05667 0.05824 0.07191 0.07626 0.09338 0.09712 0.10870 0.12617 0.12840 0.13217 0.13435 0.13606 0.14277 0.15165 0.15660 0.16209 0.16915 0.17553 0.17902 0.18484 0.18901 0.19476 0.19704 0.20277 0.20910 0.21157 0.21410 0.21864 0.22848 0.23622 0.23734 0.24277 0.24963 0.25254 0.25402 0.25987 0.26529 0.26923 0.27755 0.27818 0.27917 0.28852 0.29305 0.30158 0.30285 0.30809 0.31154 0.31531 0.32817 0.33604 0.35055 0.35546 0.36408 0.37193 0.38110 0.38466 0.39505 0.41915 0.42190 0.43967 0.44223 0.45740 0.46917 0.47864 0.48321 0.48942 0.49730 0.50488 0.51224 0.51832 0.52382 0.52940 0.53550 0.54233 0.55300 0.55966 0.56604 0.57891 0.58563 0.59712 0.60855 0.61832 0.62240 0.63268 0.64055 0.64412 0.65372 0.65683 0.66299 0.67197 0.67941 0.69638 0.70311 0.71991 0.72507 0.73664 0.74213 0.75761 0.77288 0.78320 0.79200 0.80508 0.80735 0.81839 0.82462 0.83444 0.84755 0.85346 0.85765 0.86303 0.87750 0.88583 0.89545 0.90725 0.91338 0.92162 0.92992 0.93673 0.94822 0.95368 0.95921 0.96673 0.97273 0.97883 0.99349 1.00210 1.00719 1.01178 1.02256 1.02834 1.03164 1.04156 1.05348 1.05672 1.06673 1.07689 1.07941 1.09050 1.09331 1.09659 1.10676 1.11127 1.12430 1.13355 1.13629 1.14204 1.14885 1.16188 1.16805 1.18532 1.19128 1.19555 1.19955 1.21401 1.21681 1.22708 1.23085 1.24863 1.24974 1.25803 1.26146 1.28381 1.28849 1.29873 1.30438 1.31160 1.32878 1.33386 1.34179 1.34631 1.34939 1.35572 1.36907 1.37970 1.38771 1.39893 1.40192 1.40527 1.41781 1.42361 1.43112 1.45030 1.46111 1.47363 1.48249 1.49163 1.49698 1.51809 1.52406 1.53685 1.54010 1.55768 1.56635 1.56805 1.57865 1.59478 1.60090 1.61233 1.62583 1.63236 1.63747 1.64660 1.66207 1.66456 1.68113 1.69041 1.70598 1.72107 1.72434 1.73594 1.75764 1.77729 1.79377 1.81884 1.82312 1.83223 1.84559 1.87783 1.89808 1.91447 1.95799 1.97408 1.99029 2.01230 2.04137 2.05687 2.10962 2.13080 2.15478 2.19855 2.21067 2.24706 2.26349 2.26961 2.29861 2.29881 2.31403 2.32859 2.35059 2.39270 2.40557 2.52770 2.58742 2.61754 2.62634 2.68929 2.69915 2.71151 2.72780 2.74140 2.75677 2.76332 2.77843 2.78879 2.79805 2.81639 2.84359 2.85094 2.88472 2.90297 2.93808 2.97567 3.00673 3.06005 3.09054 3.11417 3.14230 3.14444 3.16039 3.18008 3.19134 3.20424 3.22606 3.24020 3.25692 3.28017 3.29411 3.30926 3.31076 3.31579 3.33712 3.36138 3.37552 3.39260 3.39439 3.40487 3.42336 3.43353 3.44016 3.45326 3.45594 3.47386 3.47870 3.49086 3.50153 3.51342 3.52097 3.54368 3.54954 3.58039 3.59809 3.61848 3.64156 3.65805 3.66395 3.68244 3.76639 3.79708 3.80662 3.82833 3.83276 3.86325 3.91064 3.95391 4.02295 4.03574 4.03816 4.04078 4.06920 4.08478 4.09957 4.10455 4.14628 4.15139 4.15940 4.17492 4.18488 4.23199 4.24158 4.27267 4.28450 4.30020 4.31181 4.32446 4.34714 4.35529 4.36390 4.39202 4.42790 4.61887 4.62699 4.63560 4.63774 4.64514 4.64572 4.65034 4.67008 4.67725 4.69215 4.70559 4.71419 4.72902 4.73470 4.76090 4.77081 4.79520 4.80356 4.83750 4.85286 4.85594 4.86365 4.87089 4.89350 4.92777 4.93279 4.95079 4.95364 4.98804 5.00056 5.01664 5.03196 5.03436 5.04543 5.05726 5.07420 5.08362 5.11304 5.13908 5.15053 5.15625 5.16198 5.17685 5.18028 5.18415 5.19783 5.21443 5.21889 5.26754 5.27401 5.28241 5.28828 5.29766 5.30454 5.30963 5.31393 5.32746 5.33608 5.34799 5.36483 5.37084 5.39206 5.39760 5.40694 5.41852 5.43180 5.44185 5.45132 5.45618 5.46227 5.48537 5.49448 5.55929 5.56470 5.57626 5.59078 5.59614 5.59847 5.61609 5.63165 5.64054 5.65736 5.66054 5.68125 5.69851 5.70850 5.71093 5.72143 5.72946 5.75326 5.77305 5.81806 5.82974 5.83610 5.87438 5.88529 5.90508 5.93692 5.98055 6.09072 6.37222 6.47270 6.48922 6.49359 6.51799 6.62715 6.64182 6.64477 6.64860 6.67726 6.68379 6.70250 6.73007 6.74325 6.75892 6.80134 6.86481 6.89818 6.91678 6.94058 6.94780 6.94993 6.95819 6.97436 6.98344 6.99174 6.99292 7.01106 7.02731 7.03262 7.06248 7.06579 7.08958 7.10984 7.12219 7.16158 7.17622 7.22655 7.34791 7.37037 7.40179 7.44110 7.46370 7.66047 8.02758 8.05644 14.35450 14.37455 14.37834 14.38058 14.38741 14.39313 14.39618 14.40258 14.40691 14.41602 14.42196 14.42950 14.43300 14.43821 14.44279 14.44641 14.44926 14.45468 14.46297 14.47054 14.48269 14.51524 14.51553 14.59808 14.66925 14.67383 14.67893 14.68263 14.68461 14.69079 14.73153 14.77598 14.92997 15.03883 15.04203 15.06163 15.06702 15.07638 15.08454 15.08767 15.99854 19.32715 19.34302 19.35471 19.36101 19.37111 19.38432 19.39463 19.43105 19.44757 19.46341 19.50814 19.55050 19.57587 19.60843 19.63760 50.00468 50.01581 50.02270 50.03276 50.04280 50.05092 50.08859 50.12086 66.97746 67.07042 67.08115 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 1.237762 -0.451243 -0.413086 -0.495547 -1.178184 0.687202 0.704131 0.289862 0.363027 -0.818430 0.522445 -0.847993 0.530340 0.296073 0.299823 -0.688675 0.366624 -0.817736 0.448564 -0.737613 0.276435 0.450628 -0.795622 0.496113 0.286821 -0.794207 0.290005 0.492481 -0.00000 2.5622 2.2922 5.2592 6.2831 -75.6733 -83.3720 -77.9242 -8.5644 6.0754 -9.3575 3.3165 -4.3822 1.0656 -8.5644 6.0754 -9.3575 49.9717 20.8895 3.0354 12.8709 1.1536 41.9467 -40.6010 -9.0655 44.6556 10.9147 -1621.5031 -1386.9603 -770.7500 28.6791 147.8766 -45.6388 84.2540 -32.4447 -97.2331 -554.1611 -465.4993 -357.0855 -60.3421 24.7788 -18.8734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5985017 RMSD=9.738e-09 Dipole=-0.6783836,2.3486139,0.3667284 Quadrupole=-0.9467025,3.5558049,-2.6091024,10.2457131,-1.1183455,-1.2687661 PG=C01 [X(B1F3H16O8)] 0 1.1477548697 -1.3355785889 0.7953407308 0 2.2222329958 -0.5038477341 1.1088680729 0 0.6873909314 -1.0344722037 -0.5265077694 0 1.4975044808 -2.6840002595 0.8482887786 0 0.0582193753 -1.0794123412 1.7778553447 0 -0.0178415897 -0.1078665509 2.1106905543 0 -0.8735114335 -1.4479119037 1.5391809287 0 2.5225948551 1.4222103408 -1.7675792173 0 -0.7057843128 0.1646050896 -0.9476943587 0 -2.2595529823 -1.9829033185 1.2576297217 0 -2.7728232148 -1.3453974181 0.6994346024 0 -0.1353402577 1.3205395233 2.5903862694 0 0.0939723736 1.8698777903 1.7980862621 0 -2.2040355893 -2.7989394163 0.743685127 0 0.5531771228 1.4993378977 3.2441212873 0 2.1402747756 0.7058277882 -2.2904645481 0 1.7292931985 0.1178825803 -1.6361857491 0 -1.2653319472 0.9284687734 -1.1642634627 0 -1.0240870919 1.153214684 -2.0916363425 0 0.3641999609 2.6428457468 0.2820413009 0 1.252745782 2.3958248351 -0.0054136776 0 -0.2356390267 2.0974533258 -0.275253354 0 -0.1609909977 1.5321981767 -3.6226166712 0 0.7112091207 1.3181308554 -3.2241259173 0 -0.1493430836 2.4876731679 -3.7593818058 0 -3.6064832358 -0.1739851818 -0.2577626779 0 -4.0532501911 0.4609103367 0.316016279 0 -2.8446431012 0.3141737923 -0.6424241427