Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 8h2O-BF3/ CONF44 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7735,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5997,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6266;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3408,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0541,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084218/Gau-2033.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084218/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF44 #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/ CONF44 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 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 17 24 18 19 21 22 23 24 25 27 28 1.3898 1.3964 1.3893 1.4993 1.0618 1.0292 1.4112 1.5019 0.9627 0.9934 1.6777 0.9881 0.9638 1.6931 0.9853 0.9855 1.7256 1.7448 0.9841 1.8119 1.7382 0.9631 0.9836 0.9628 1.7693 0.9775 0.9624 0.9633 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 9 11 11 17 9 9 21 21 21 24 15 15 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 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 13 17 24 17 24 24 11 17 19 17 19 19 21 22 22 24 25 25 27 28 28 109.428 111.0663 108.086 110.1762 110.5615 107.4883 115.9911 113.4037 108.7308 104.6424 106.668 105.2632 106.4281 104.8011 105.0557 118.8566 106.2241 119.7122 107.4902 102.9929 99.4088 109.9046 99.1537 106.2058 108.5998 116.0037 115.5212 99.0831 102.0748 103.9568 96.9236 100.7513 104.1769 102.7451 101.5536 103.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 12 16 20 16 5 5 18 10 12 12 16 20 16 6 7 9 11 13 15 17 21 24 6 7 9 11 13 15 17 21 24 12 10 20 18 16 26 18 23 23 12 10 20 18 16 26 18 23 23 9 8 1 3 3 1 1 1 1 9 8 1 3 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.444 174.9652 174.4655 173.2956 173.6626 170.416 174.4883 171.2439 180.1631 178.0288 186.9678 185.382 181.1929 178.4254 186.8479 185.9569 172.723 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 6 15 15 15 6 6 13 13 8 8 8 13 13 13 24 24 24 8 8 13 13 17 17 11 11 17 17 19 19 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 26 26 26 26 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 8 17 24 8 17 24 27 28 27 28 9 11 19 9 11 19 9 11 19 21 25 21 25 21 25 21 22 21 22 21 22 24 25 24 25 64.9566 -168.1523 -54.7936 72.0975 -175.0862 -48.1951 -82.3457 28.5166 47.5477 158.4101 92.046 -18.9077 -37.1275 -148.0812 68.8068 -37.3032 -169.1221 -42.5035 -148.6136 79.5676 143.0209 21.5434 -81.8426 -107.9921 130.5303 27.1443 75.8053 -30.7184 -34.6888 -141.2125 126.9605 -120.01 14.8193 -102.0353 10.9943 145.8235 2.3717 115.4013 -109.7695 -119.5607 139.3677 103.6203 2.5487 -5.7683 -106.8398 -114.076 -8.4232 -2.5762 103.0766 116.714 -137.6332 0.7993 106.0588 -102.6619 2.5976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 938.6980149960 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= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 44 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00196 0.00276 0.00341 0.00372 0.00456 0.00507 0.00818 0.00966 0.01110 0.01239 0.01285 0.01621 0.01656 0.02066 0.02244 0.02624 0.02799 0.03337 0.03482 0.03703 0.03869 0.04267 0.04705 0.04814 0.05117 0.05412 0.05579 0.05856 0.05910 0.06207 0.06465 0.06583 0.06770 0.06854 0.07033 0.07324 0.07470 0.07838 0.08017 0.08256 0.08731 0.09134 0.09562 0.10077 0.11091 0.11802 0.11944 0.12438 0.12936 0.13241 0.15743 0.20863 0.23686 0.25141 0.28244 0.30214 0.35107 0.40561 0.42017 0.44387 0.45754 0.47050 0.47674 0.48662 0.49095 0.50028 0.51830 0.52758 0.54678 0.54724 0.54797 0.54919 0.54961 0.55490 0.57204 0.61233 0.99496 -2.52301309e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.66295 2.67654 2.63428 2.81522 1.97114 1.93426 2.79058 2.90630 1.82323 1.87413 3.25606 1.86650 1.82540 3.27863 1.85742 1.85480 3.34233 3.44357 1.85772 3.44002 3.38380 1.82426 1.85680 1.83364 3.41715 1.85084 1.82439 1.82449 1.83475 1.90191 1.94011 1.87856 1.91501 1.93247 1.89572 2.02136 2.00973 1.90618 1.84469 1.92032 1.84578 1.91170 1.81619 1.86574 2.15227 1.86759 2.21770 1.90175 1.44570 1.83031 1.80627 1.68364 1.85884 1.88636 2.07602 2.08632 1.76707 1.81347 1.83377 1.66392 1.88500 1.82955 2.04431 1.62943 1.83049 3.17979 3.10310 3.01826 3.03310 3.07166 2.87247 2.89009 3.15417 2.95728 3.14546 3.17000 3.28194 3.27590 3.12606 3.33168 3.29844 3.30638 2.99543 0.84316 3.09682 -1.23397 1.01970 2.94537 -1.08415 -1.59763 0.39354 0.71313 2.70429 2.01189 0.01656 -0.30642 -2.30174 0.84552 -0.90323 2.91708 -1.17221 -2.92097 0.89934 2.18087 -0.02356 -1.82638 -2.16528 1.91347 0.11065 1.58763 -0.25756 -0.41261 -2.25781 2.65795 -1.80166 0.72152 -1.22699 0.59659 3.11976 0.23885 2.06243 -1.69758 -2.58244 1.81939 1.47148 -0.40987 -0.41091 -2.29226 -2.12019 -0.24290 -0.22209 1.65520 1.92548 -2.48042 0.30275 2.16563 -1.55468 0.30820 0.00014 0.00003 -0.00007 -0.00003 -0.00001 0.00008 -0.00003 -0.00008 -0.00001 -0.00003 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00009 -0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00020 -0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00004 -0.00010 -0.00014 -0.00003 0.00001 0.00004 0.00005 -0.00004 -0.00000 -0.00004 0.00004 -0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00000 0.00006 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00009 0.00013 -0.00000 0.00002 -0.00018 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00007 -0.00001 -0.00012 0.00014 -0.00000 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00008 0.00000 -0.00003 -0.00005 0.00002 0.00034 -0.00001 -0.00030 0.00008 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00006 0.00002 0.00011 0.00005 0.00005 -0.00003 0.00004 -0.00004 -0.00000 0.00023 -0.00004 -0.00000 0.00003 0.00004 0.00004 -0.00004 -0.00005 0.00010 0.00009 -0.00025 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00014 0.00010 -0.00002 0.00003 0.00005 0.00004 0.00007 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00006 0.00004 0.00011 -0.00010 -0.00008 -0.00014 -0.00012 0.00004 0.00012 -0.00002 -0.00006 0.00001 -0.00012 0.00048 0.00014 0.00020 0.00041 0.00006 0.00012 -0.00010 -0.00011 -0.00009 -0.00010 -0.00058 -0.00066 -0.00058 -0.00001 -0.00009 -0.00001 -0.00009 -0.00016 -0.00009 0.00060 0.00061 0.00036 0.00038 0.00028 0.00030 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00004 -0.00018 -0.00020 -0.00021 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00009 0.00013 -0.00000 0.00002 -0.00018 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00007 -0.00001 -0.00012 0.00014 -0.00000 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00008 0.00000 -0.00003 -0.00005 0.00002 0.00034 -0.00001 -0.00030 0.00008 -0.00008 -0.00004 -0.00007 -0.00003 -0.00001 -0.00006 0.00002 0.00011 0.00005 0.00005 -0.00003 0.00004 -0.00004 -0.00000 0.00023 -0.00004 -0.00000 0.00003 0.00004 0.00004 -0.00004 -0.00005 0.00010 0.00009 -0.00025 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00014 0.00010 -0.00002 0.00003 0.00005 0.00004 0.00007 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00006 0.00004 0.00011 -0.00010 -0.00008 -0.00014 -0.00012 0.00004 0.00012 -0.00002 -0.00006 0.00001 -0.00012 0.00048 0.00014 0.00020 0.00041 0.00007 0.00012 -0.00010 -0.00011 -0.00009 -0.00010 -0.00058 -0.00066 -0.00058 -0.00001 -0.00009 -0.00001 -0.00009 -0.00016 -0.00009 0.00060 0.00061 0.00036 0.00038 0.00028 0.00030 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00004 -0.00018 -0.00020 -0.00021 -0.00023 2.66294 2.67652 2.63429 2.81524 1.97111 1.93423 2.79067 2.90643 1.82322 1.87415 3.25588 1.86650 1.82540 3.27865 1.85740 1.85480 3.34249 3.44349 1.85771 3.43990 3.38393 1.82426 1.85681 1.83365 3.41710 1.85085 1.82440 1.82449 1.83475 1.90192 1.94011 1.87855 1.91501 1.93249 1.89570 2.02138 2.00973 1.90618 1.84473 1.92040 1.84579 1.91167 1.81614 1.86576 2.15261 1.86758 2.21740 1.90184 1.44561 1.83027 1.80621 1.68361 1.85883 1.88630 2.07604 2.08643 1.76713 1.81353 1.83374 1.66396 1.88496 1.82955 2.04454 1.62939 1.83048 3.17982 3.10314 3.01830 3.03306 3.07161 2.87257 2.89017 3.15393 2.95729 3.14546 3.17004 3.28190 3.27589 3.12592 3.33178 3.29843 3.30641 2.99548 0.84320 3.09689 -1.23394 1.01975 2.94540 -1.08410 -1.59764 0.39360 0.71316 2.70440 2.01178 0.01648 -0.30656 -2.30186 0.84557 -0.90311 2.91707 -1.17228 -2.92096 0.89922 2.18135 -0.02342 -1.82618 -2.16488 1.91353 0.11078 1.58753 -0.25768 -0.41270 -2.25791 2.65737 -1.80231 0.72094 -1.22700 0.59650 3.11975 0.23876 2.06226 -1.69767 -2.58184 1.82001 1.47184 -0.40949 -0.41063 -2.29196 -2.12019 -0.24290 -0.22216 1.65513 1.92551 -2.48038 0.30257 2.16544 -1.55489 0.30797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000040 0.000994 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.939272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 17 24 18 19 21 22 23 24 25 27 28 1.4092 1.4164 1.394 1.4898 1.0431 1.0236 1.4767 1.5379 0.9648 0.9917 1.723 0.9877 0.966 1.735 0.9829 0.9815 1.7687 1.8223 0.9831 1.8204 1.7906 0.9654 0.9826 0.9703 1.8083 0.9794 0.9654 0.9655 0.9709 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 9 11 11 17 9 9 21 21 21 24 15 15 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 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 13 17 24 17 24 24 11 17 19 17 19 19 21 22 22 24 25 25 27 28 28 108.9712 111.1599 107.6333 109.722 110.7226 108.6168 115.8156 115.1492 109.2158 105.6931 110.0263 105.7557 109.5325 104.0602 106.899 123.3159 107.005 127.0648 108.9625 82.8324 104.8689 103.4919 96.4654 106.5039 108.0804 118.9472 119.5375 101.2459 103.9043 105.0676 95.3356 108.0024 104.8257 117.1306 93.3597 104.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 12 12 16 20 16 5 5 18 10 12 12 16 20 6 7 9 11 13 15 17 21 24 6 7 9 11 13 15 17 21 12 10 20 18 16 26 18 23 23 12 10 20 18 16 26 18 23 9 8 1 3 3 1 1 1 1 9 8 1 3 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.1888 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 177.7944 172.9338 173.7839 175.9933 164.5805 165.5899 180.7208 169.4396 180.2217 181.6277 188.0413 187.6953 179.1101 190.8909 188.9869 189.4417 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 6 15 15 15 6 6 13 13 8 8 8 13 13 13 24 24 24 8 8 13 13 17 17 11 11 17 17 19 19 9 9 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 26 26 26 26 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 8 17 24 8 17 24 27 28 27 28 9 11 19 9 11 19 9 11 19 21 25 21 25 21 25 21 22 21 22 21 22 24 25 24 48.3094 177.4346 -70.701 58.4242 168.7575 -62.1173 -91.5372 22.5481 40.8592 154.9445 115.2725 0.9489 -17.5566 -131.8802 48.445 -51.7511 167.1366 -67.163 -167.3591 51.5287 124.9549 -1.3497 -104.6436 -124.0617 109.6337 6.3399 90.9647 -14.7574 -23.6409 -129.363 152.2893 -103.2273 41.3402 -70.3016 34.1819 178.7493 13.6849 118.1684 -97.2642 -147.9629 104.2436 84.3097 -23.4838 -23.5434 -131.3369 -121.478 -13.9172 -12.725 94.8357 110.3217 -142.1176 17.3463 124.0817 -89.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 Grimme-D3(BJ) -0.0292255988 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7736,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5996,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6265;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3409,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0542,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; 0.000000 1.389791 0.000000 1.396370 2.274288 0.000000 1.389289 2.291223 2.284337 0.000000 1.499329 2.339506 2.380851 2.330244 0.000000 2.184174 2.707393 2.684907 3.295626 1.061768 0.000000 2.129095 3.248624 2.755954 2.527427 1.029181 1.699523 0.000000 5.691883 6.392069 5.152144 6.731105 4.892174 4.106359 4.746405 0.000000 4.363637 5.591492 3.565431 4.781982 4.130630 4.133196 3.568429 3.603723 0.000000 3.398280 4.655412 3.735665 3.386632 2.530641 3.043513 1.501850 4.913356 3.150372 0.000000 3.695961 4.994462 3.668996 3.871468 2.931747 3.212108 1.995504 4.220950 2.235822 0.988057 0.000000 3.406273 3.642960 3.567870 4.643341 2.472982 1.411217 2.968978 3.310429 4.538852 4.070071 4.013480 0.000000 3.795875 4.266737 3.648426 4.990277 2.909542 1.936214 3.143444 2.346903 3.869474 3.962605 3.673625 0.985332 0.000000 3.450485 4.764611 3.781679 3.070483 2.950316 3.671184 2.003734 5.700317 3.375031 0.963848 1.551346 4.829332 4.755695 0.000000 3.421937 3.367560 3.446004 4.773571 2.885583 1.916607 3.573293 3.721387 4.943368 4.796492 4.715868 0.985522 1.564166 5.461167 0.000000 4.766624 5.497243 4.189660 5.816594 4.069385 3.331092 3.971342 0.962656 2.977101 4.273288 3.605451 2.706537 1.725631 5.010800 3.082888 0.000000 4.603646 5.547519 4.029873 5.468358 3.892886 3.370676 3.563264 1.557116 2.134914 3.569823 2.786685 3.132741 2.228702 4.263283 3.646232 0.984133 0.000000 4.536801 5.768526 3.994462 4.976686 3.969809 3.905006 3.285843 3.215225 0.993438 2.675526 1.693126 4.250620 3.560208 3.112847 4.828988 2.709222 1.738250 0.000000 5.463719 6.718298 4.917050 5.806517 4.867015 4.809079 4.109314 3.567452 1.564788 3.248494 2.285635 5.087582 4.344582 3.616573 5.702060 3.287509 2.321999 0.963112 0.000000 4.431847 5.517789 3.253468 4.832709 4.737450 4.799301 4.432938 4.539047 1.677747 4.350674 3.607514 5.224372 4.640582 4.348302 5.331580 3.823580 3.287148 2.664223 3.134848 0.000000 4.432606 5.353305 3.164118 5.091383 4.716538 4.584653 4.578271 4.017834 2.074422 4.736585 3.993092 4.781473 4.159434 4.888581 4.768539 3.299454 2.997272 2.938567 3.497057 0.983556 0.000000 3.692288 4.785667 2.523261 3.983110 4.216240 4.438412 3.983664 5.013586 2.101794 4.057708 3.493947 5.072471 4.654496 3.934012 5.137450 4.187184 3.680113 3.007748 3.628039 0.962763 1.533321 0.000000 4.798482 5.359711 3.600121 5.819551 4.969193 4.493098 5.107029 3.398534 3.328286 5.610805 4.928324 4.203625 3.565730 5.982674 3.946068 2.776916 3.041794 3.878680 4.497611 2.746515 1.769281 3.104036 0.000000 4.696306 5.317627 3.681743 5.774049 4.569902 3.972559 4.649972 2.436981 3.032977 5.115111 4.416155 3.532183 2.768911 5.618969 3.430778 1.811932 2.198780 3.350526 3.978374 2.984220 2.121966 3.380820 0.977464 0.000000 4.182265 4.574121 3.000033 5.275821 4.523928 4.074729 4.832515 3.872486 3.722774 5.564509 5.021989 3.864792 3.431544 5.904845 3.443103 3.128644 3.450413 4.267759 5.015155 3.066558 2.166078 3.128934 0.962415 1.530516 0.000000 3.917911 3.398642 3.710923 5.284146 4.010591 3.298554 4.845262 4.890934 5.895450 6.157188 6.055476 2.726226 3.130271 6.667501 1.744790 4.245779 4.880640 6.030664 6.926317 5.800781 5.104004 5.533344 3.998306 3.857505 3.237011 0.000000 3.845115 3.522714 3.302138 5.181433 4.135354 3.507944 4.874072 4.696126 5.390037 6.084516 5.869094 3.065553 3.222370 6.529250 2.171122 3.992734 4.581034 5.661619 6.542863 5.088264 4.340634 4.854128 3.193232 3.226850 2.367745 0.963277 0.000000 3.458016 2.665471 3.469424 4.755472 3.759207 3.249681 4.696100 5.599938 6.168118 6.105710 6.134857 3.046531 3.625021 6.524060 2.155297 4.874721 5.384719 6.330998 7.266668 6.019484 5.427548 5.602756 4.559460 4.493485 3.709558 0.963226 1.516832 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:-1.8817,-.5787,.4504;-2.9103,.3541,.5084;-.8369,-.1702,1.2818;-2.3288,-1.8391,.8268;-1.4172,-.6716,-.9721;-.9698,.2036,-1.3736;-.7938,-1.4715,-1.1471;2.9342,1.376,-1.8698;2.4114,-1.3592,.4175;.138,-2.631,-1.3542;1.0205,-2.298,-1.06;-.3761,1.3689,-1.9039;.5925,1.2862,-1.7425;-.1082,-3.3024,-.708;-.6735,2.0961,-1.309;2.2398,1.0886,-1.2682;2.39,.1284,-1.1136;2.4393,-1.5194,-.5625;3.2618,-1.9901,-.7346;2.2544,-.8711,2.015;2.258,.1033,1.8806;1.332,-1.0768,2.1987;2.1686,1.8073,1.4132;2.2418,1.6688,.4483;1.2333,1.9838,1.5557;-1.2338,3.243,-.1195;-.6622,3.0633,.6348;-2.0798,2.8592,.1351; 0.5794262 0.4737806 0.3819882 -24.64269 -24.64218 -24.64126 -19.14735 -19.14078 -19.13460 -19.13401 -19.13376 -19.12675 -19.12671 -19.12659 -6.85670 -1.20389 -1.15870 -1.15611 -1.05307 -1.03573 -1.03394 -1.02613 -1.02007 -1.01565 -1.00645 -1.00284 -0.58314 -0.57138 -0.55273 -0.54472 -0.54333 -0.53977 -0.53564 -0.53434 -0.53006 -0.52783 -0.50581 -0.49658 -0.44509 -0.43808 -0.42443 -0.42130 -0.41731 -0.41265 -0.40907 -0.40102 -0.39879 -0.39348 -0.38416 -0.37904 -0.36894 -0.36214 -0.33724 -0.33478 -0.33260 -0.33062 -0.32857 -0.32614 -0.32271 -0.00931 0.01447 0.02360 0.03183 0.05444 0.06274 0.07420 0.07852 0.09199 0.10569 0.11755 0.12114 0.12969 0.13207 0.13587 0.14356 0.14675 0.15307 0.15653 0.16443 0.17636 0.18350 0.18872 0.19674 0.19805 0.20106 0.20522 0.21320 0.21871 0.22973 0.23601 0.23972 0.24342 0.24434 0.24945 0.25417 0.26069 0.26170 0.26894 0.27328 0.28030 0.28353 0.28546 0.29543 0.29926 0.30335 0.30665 0.30983 0.31368 0.31902 0.32175 0.34240 0.34723 0.35190 0.36945 0.38211 0.38600 0.39770 0.40791 0.42763 0.44286 0.44750 0.46853 0.48567 0.48758 0.49907 0.50484 0.51301 0.52746 0.53487 0.54575 0.55160 0.55671 0.56914 0.57719 0.58407 0.58878 0.59752 0.60500 0.60891 0.64195 0.65165 0.65544 0.66074 0.67590 0.69039 0.71053 0.78614 0.93013 0.95015 0.95385 0.96253 0.96618 0.97696 0.98239 0.98976 1.00199 1.01003 1.02132 1.03168 1.04422 1.05320 1.05786 1.06347 1.07171 1.08452 1.09449 1.10041 1.10887 1.12350 1.14135 1.14841 1.16232 1.17245 1.21307 1.22992 1.26458 1.26857 1.27444 1.29206 1.29451 1.30566 1.31721 1.34134 1.34311 1.35487 1.36017 1.36711 1.37200 1.37838 1.38480 1.39596 1.41257 1.41718 1.43088 1.43552 1.44710 1.45712 1.47289 1.48449 1.49358 1.51065 1.52263 1.53810 1.54569 1.56657 1.59080 1.59835 1.60978 1.62209 1.62811 1.63251 1.65695 1.67174 1.67980 1.69886 1.71651 1.72253 1.73552 1.75988 1.76777 1.79581 1.83476 1.84935 1.88820 1.97335 1.99248 2.00764 2.02428 2.04164 2.04360 2.06292 2.07277 2.10289 2.12097 2.15019 2.26654 2.27622 2.31186 2.32514 2.33374 2.35051 2.37896 2.39164 2.40417 2.42938 2.48078 2.48821 2.59338 2.61398 2.63478 2.65865 2.66398 2.67991 2.70871 2.72552 2.74648 2.76177 2.78643 2.80607 2.83406 2.85476 2.89081 2.93384 3.07482 3.07755 3.09571 3.10341 3.11326 3.12306 3.12822 3.13409 3.14733 3.15563 3.17024 3.19079 3.21784 3.22820 3.23889 3.28619 3.28997 3.31279 3.31925 3.32112 3.32714 3.34586 3.35564 3.46866 3.59186 3.66841 3.68173 3.69962 3.71832 3.73130 3.76462 3.77843 3.80330 3.80500 3.80866 3.83121 3.84044 3.85353 3.88275 3.89122 3.90386 3.91490 3.92027 3.93168 3.94421 3.94675 3.96134 3.97144 3.98842 4.10447 4.26539 4.28189 4.40684 4.65862 4.66188 4.99796 5.00155 5.01204 5.02284 5.03305 5.04938 5.08128 5.11093 5.36365 5.37735 5.38471 5.40243 5.43654 5.47139 5.49376 5.59547 5.60599 5.65400 5.66588 5.67554 5.68435 5.69278 5.73187 5.85655 6.31963 6.32308 6.33547 6.40450 6.42171 6.45352 6.46362 6.60284 6.62452 14.59160 49.88611 49.88867 49.90613 49.92548 49.92849 49.94736 49.96291 49.97917 66.83229 66.84448 66.85203 1-A. 8.9335 -0.0810 -2.0854 9.1740 -80.2650 -72.4748 -85.8886 -10.9364 -15.3687 3.5347 -0.7222 7.0680 -6.3458 -10.9364 -15.3687 3.5347 83.5358 -55.0767 6.5182 18.4002 -2.1667 -68.3564 2.1838 12.0861 13.8613 -16.6255 -1594.4618 -1366.9761 -811.7485 -125.4377 -179.9814 -34.9844 22.4295 -107.6541 -5.0211 -475.0704 -428.9021 -384.2313 -3.2438 -61.1405 14.8314 0 0 0 0 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; 0.000000 1.409174 0.000000 1.416364 2.299906 0.000000 1.394000 2.312399 2.298234 0.000000 1.489751 2.340299 2.391379 2.342760 0.000000 2.158884 2.574644 2.791631 3.281391 1.043082 0.000000 2.136145 3.267759 2.685712 2.659809 1.023569 1.684787 0.000000 6.114281 6.574161 5.978736 7.230139 5.016826 4.224530 4.815168 0.000000 4.384701 5.386370 3.624353 5.212291 3.907991 3.771916 3.375638 3.683408 0.000000 3.494224 4.752368 3.694352 3.704375 2.560816 3.046608 1.537947 4.855908 3.076903 0.000000 3.866031 5.089492 3.751691 4.306561 2.979129 3.215002 2.040247 4.220589 2.190113 0.987709 0.000000 3.437015 3.439736 3.815304 4.680573 2.519341 1.476709 3.030310 3.392072 4.110265 4.133069 4.053886 0.000000 4.000514 4.222651 4.127723 5.233230 3.006650 2.029123 3.229915 2.435910 3.532434 4.013653 3.721886 0.982904 0.000000 3.629904 4.993738 3.720143 3.538782 3.045106 3.720236 2.077462 5.717022 3.413396 0.965960 1.557814 4.927548 4.857053 0.000000 3.422533 3.157545 3.626365 4.770304 2.915784 1.961708 3.567412 3.894202 4.342640 4.771315 4.644730 0.981519 1.578085 5.472531 0.000000 5.256226 5.735738 5.042967 6.409463 4.266534 3.484425 4.109874 0.964810 2.939523 4.292374 3.647219 2.749982 1.768687 5.116118 3.174246 0.000000 5.074016 5.780832 4.764926 6.105782 4.097132 3.516056 3.725821 1.565900 2.142394 3.620981 2.853916 3.188564 2.285754 4.383218 3.666086 0.983065 0.000000 4.778413 5.829706 4.260321 5.524485 4.022370 3.880533 3.336773 3.309527 0.991749 2.713422 1.734977 4.198473 3.539168 3.176945 4.632571 2.746288 1.790629 0.000000 5.641113 6.738151 5.033837 6.295692 4.938166 4.841509 4.190027 3.784791 1.568257 3.333113 2.358674 5.134581 4.424008 3.642025 5.556114 3.383496 2.417155 0.965356 0.000000 3.987223 4.754371 2.836298 4.945533 4.057832 3.912180 3.885902 4.612076 1.723034 4.132711 3.486051 4.214328 3.862371 4.325374 4.053854 3.717520 3.280892 2.704619 3.204240 0.000000 4.278751 4.808987 3.255414 5.415856 4.245036 3.860321 4.222905 4.120866 2.143513 4.634315 3.971718 3.815391 3.400990 4.986904 3.540490 3.228293 3.030210 3.018042 3.574247 0.982578 0.000000 3.057687 3.848369 1.866690 4.019729 3.320227 3.305830 3.269526 4.941109 2.171150 3.777891 3.340810 3.846793 3.713886 3.929530 3.659858 3.996891 3.616834 3.054132 3.709802 0.970322 1.550059 0.000000 5.288378 5.455649 4.557620 6.597429 5.034712 4.309559 5.191367 3.495591 3.414809 5.750090 5.091447 3.606052 3.075513 6.312374 3.194209 2.782260 3.120275 3.994109 4.549525 2.783604 1.808280 3.204583 0.000000 5.223730 5.485673 4.674301 6.519101 4.698026 3.903463 4.771718 2.522257 3.109278 5.237849 4.566593 3.094619 2.374570 5.902000 2.929785 1.820382 2.280053 3.470231 4.067889 2.990617 2.135070 3.385187 0.979423 0.000000 5.017206 4.944704 4.414707 6.380492 4.860920 4.079913 5.205551 3.920465 4.034168 6.001757 5.471976 3.268326 2.969428 6.581760 2.641982 3.195313 3.672488 4.620105 5.285648 3.241277 2.298045 3.406909 0.965428 1.541175 0.000000 3.645794 2.861571 3.644579 4.957911 3.868157 3.230765 4.683768 5.484710 5.338033 6.021510 5.929835 2.769320 3.341343 6.537694 1.822257 4.710305 5.153819 5.882542 6.767175 4.452293 3.922343 3.948532 3.612538 3.835385 2.769201 0.000000 3.975955 3.349561 3.621441 5.280859 4.355204 3.779609 5.066243 5.651223 5.177064 6.295480 6.092422 3.371888 3.742238 6.745312 2.420200 4.833517 5.221013 5.845307 6.662887 4.046161 3.467645 3.639804 3.181364 3.637973 2.341487 0.965479 0.000000 2.834071 1.922745 2.983976 4.077987 3.300659 2.888947 4.185380 5.883806 5.287360 5.604852 5.638729 2.889602 3.587853 6.030290 2.114392 5.056530 5.355778 5.837947 6.744284 4.400102 4.073681 3.717978 4.170739 4.357677 3.442944 0.970910 1.535001 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:-2.171,-.1011,.1462;-2.5998,1.2049,-.1642;-1.4278,-.0674,1.3515;-3.2546,-.9667,.2858;-1.3236,-.578,-.9824;-.5833,.0822,-1.3052;-.9143,-1.5077,-.8565;3.5927,-.1669,-1.8936;1.868,-1.5457,1.0547;-.2536,-2.89,-.7227;.6305,-2.7252,-.3143;.4257,1.0439,-1.7928;1.3265,.6865,-1.6291;-.7403,-3.4291,-.0858;.3165,1.8225,-1.2052;2.899,-.023,-1.2387;2.7573,-.8792,-.777;2.1408,-2.1533,.3198;2.7569,-2.7893,.7044;1.2966,-.3042,2.104;1.7574,.4829,1.7384;.3669,-.1932,1.8492;2.7239,1.7562,.8932;2.8802,1.2289,.0828;2.1191,2.4571,.6191;-.4576,3.1021,-.1639;-.0867,3.2363,.7173;-1.2621,2.5782,-.0187; 0.6440750 0.4587784 0.3605486 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= 371 371 371 371 371 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= 1.46D-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 3.51471652e+00 -3.18545420e-02 -8.20448185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000888562 0.005618917 0.005684518 0.006186568 -0.007433608 0.004023607 0.003670380 0.005042483 -0.008324843 -0.009402164 -0.002444496 -0.001611656 -0.000743264 0.000808712 0.001370802 -0.003281045 -0.002143177 -0.001463644 0.002795622 -0.003033482 -0.000348852 0.001453283 0.002227870 0.000879967 -0.000120527 0.000408499 -0.000159467 -0.001798099 0.001727993 0.001790301 0.000834515 0.001059583 -0.000799679 0.002383547 0.001024432 0.002115594 0.000339149 0.000970072 -0.000512719 -0.002377029 -0.000867320 -0.000791423 0.000399159 -0.000105941 0.000079654 0.001030597 -0.001459789 -0.000331726 -0.001948791 0.000731611 -0.000301096 0.000334852 -0.000230386 0.000572483 -0.000986927 0.002479142 -0.000175772 -0.000907274 0.001807723 -0.001687290 0.001819369 -0.000089228 -0.000093666 -0.001640489 -0.003896563 0.000448081 0.000419405 0.001171538 -0.002783580 -0.000069634 0.001685160 0.002951714 0.000634242 -0.003857864 0.000621879 0.001714601 0.001122018 0.001608921 0.000612116 0.001456945 -0.003721788 -0.002240722 -0.003780845 0.000959679 0.009402164 0.002629001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559469079681 -936.559471535801 -0.000002456120 -936.559471540348 -0.000000004546 -936.559471562826 -0.000000022478 -936.559471563562 -0.000000000736 -936.559471563605 -0.000000000043 -936.559471564 6 9.335143384212e+02 -4.101492187366e+03 1.290376709707e+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) PT33435.900S Fri May 5 14:57:59 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 0.983799 -0.426495 -0.421943 -0.448013 -0.963857 0.596350 0.569700 0.353085 0.436566 -0.756813 0.456608 -0.846212 0.437763 0.322494 0.428068 -0.749866 0.404021 -0.766925 0.346802 -0.688646 0.386220 0.306421 -0.666440 0.387363 0.298584 -0.584105 0.300782 0.304689 -0.00000 -24.65595 -24.65380 -24.64930 -19.16298 -19.13623 -19.13464 -19.13388 -19.13359 -19.12897 -19.12624 -19.12107 -6.87241 -1.21063 -1.16768 -1.16458 -1.06366 -1.03292 -1.02844 -1.02191 -1.01607 -1.01398 -1.00852 -1.00043 -0.59665 -0.58271 -0.55566 -0.55008 -0.54768 -0.54513 -0.53796 -0.53288 -0.52886 -0.52233 -0.50916 -0.50258 -0.44498 -0.43680 -0.43205 -0.42748 -0.42110 -0.40869 -0.40709 -0.40410 -0.39695 -0.39408 -0.38904 -0.38050 -0.37870 -0.37085 -0.33881 -0.33539 -0.33421 -0.33069 -0.32762 -0.32559 -0.32117 -0.00677 0.01742 0.02310 0.03599 0.05226 0.05956 0.07326 0.08276 0.10022 0.10665 0.10998 0.12252 0.12993 0.13682 0.14304 0.14687 0.14764 0.16343 0.16415 0.16972 0.17334 0.18060 0.18622 0.19500 0.19960 0.20546 0.21326 0.21434 0.21825 0.22099 0.22742 0.23155 0.23624 0.24623 0.24749 0.25217 0.25801 0.26581 0.26859 0.26964 0.27528 0.27898 0.28260 0.28422 0.29081 0.29404 0.29606 0.30276 0.30810 0.31503 0.32115 0.33047 0.34069 0.35365 0.36684 0.37816 0.38151 0.39167 0.40539 0.41203 0.44792 0.45419 0.46417 0.47714 0.49155 0.49357 0.50582 0.51096 0.52007 0.53115 0.54311 0.55133 0.55881 0.56339 0.57487 0.58312 0.59514 0.60280 0.60757 0.62638 0.63305 0.64816 0.65310 0.66804 0.68103 0.68946 0.70759 0.78533 0.93036 0.93968 0.94647 0.96186 0.97663 0.98125 0.98915 0.99478 1.00226 1.00961 1.02438 1.03872 1.04677 1.06010 1.06693 1.07208 1.08308 1.08654 1.09463 1.09905 1.11312 1.11897 1.12689 1.14933 1.16514 1.17881 1.23566 1.24933 1.25727 1.28194 1.28703 1.29139 1.30341 1.30660 1.31710 1.32967 1.33584 1.34394 1.34765 1.36197 1.37086 1.37439 1.38285 1.40054 1.40583 1.41098 1.41805 1.42773 1.43506 1.44194 1.46348 1.46889 1.47913 1.48770 1.49790 1.51179 1.52801 1.55020 1.56905 1.57382 1.60257 1.61609 1.62628 1.63993 1.65704 1.66545 1.67917 1.69850 1.70888 1.73371 1.74158 1.76788 1.78656 1.79582 1.83172 1.86218 1.88443 1.96548 1.97978 2.01201 2.02946 2.04091 2.04546 2.05894 2.08517 2.11371 2.18185 2.20377 2.24476 2.26910 2.28167 2.29921 2.33381 2.34649 2.36987 2.39380 2.40143 2.41397 2.44433 2.48547 2.54841 2.56526 2.58467 2.62665 2.67232 2.67627 2.69732 2.72056 2.73417 2.75273 2.77803 2.78405 2.83186 2.84773 2.86985 2.91504 3.07547 3.08923 3.09416 3.09731 3.10432 3.11615 3.12438 3.14270 3.15398 3.15958 3.17118 3.18372 3.20359 3.22472 3.23361 3.27152 3.29022 3.30133 3.31148 3.32104 3.33319 3.33645 3.34861 3.46502 3.62742 3.67775 3.69096 3.69846 3.71583 3.73001 3.75987 3.77009 3.79302 3.80319 3.81069 3.81562 3.83064 3.83606 3.88136 3.89146 3.89906 3.90530 3.92200 3.92513 3.93258 3.94237 3.95499 3.96076 3.96863 4.08500 4.23779 4.24953 4.39057 4.64674 4.64981 4.99070 5.00195 5.00962 5.01422 5.03119 5.05149 5.06592 5.08813 5.34930 5.37238 5.38524 5.41625 5.45211 5.47097 5.48134 5.55723 5.62434 5.64163 5.65363 5.66173 5.68052 5.72303 5.73241 5.79731 6.30403 6.32382 6.33997 6.39808 6.42916 6.44398 6.45591 6.61528 6.65944 14.55546 49.87686 49.88497 49.89804 49.91680 49.92874 49.93122 49.95633 49.96796 66.81809 66.83650 66.84382 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 1.009336 -0.434867 -0.436215 -0.424202 -0.934867 0.602526 0.585706 0.365569 0.390762 -0.758404 0.439588 -0.817610 0.436679 0.327673 0.398602 -0.755913 0.390647 -0.728548 0.346766 -0.723625 0.394274 0.329996 -0.681967 0.376662 0.307613 -0.632805 0.309435 0.317188 -0.00000 3.84836520e+00 -1.33459547e+00 -2.21053751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7816 -3.3922 -0.5619 10.3683 -83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219 -5.1326 14.7652 -9.6326 -8.9582 -10.7778 1.0219 105.4628 -53.6853 -15.2815 25.3528 -40.0165 -43.6533 4.6763 -0.2753 45.7044 -12.7934 -1898.5222 -1162.8905 -695.8920 -196.9950 -149.1955 -11.2448 -10.6736 -80.4677 19.0183 -477.3831 -374.7535 -328.3666 -35.2868 -1.7342 -25.0613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5594716 8.051E-9 5.931E-5 4.2380387,7.3265573,-11.564596,-7.9329372,2.2568116,5.6221738 C01 [X(B1F3H16O8)] 0.3625432 3.9718591 -0.8560505 -0.000191650 0.000093911 0.000092851 0.000110412 -0.000084020 0.000044030 -0.000012502 0.000009089 -0.000007319 0.000077274 0.000012835 0.000007855 0.000096716 -0.000040354 -0.000035596 0.000032899 -0.000004499 0.000023383 -0.000142626 0.000087389 -0.000017990 -0.000011030 -0.000055786 0.000080123 -0.000022400 0.000073705 0.000048891 0.000045821 0.000002124 0.000016233 0.000023956 0.000067641 -0.000004737 -0.000018927 -0.000005441 0.000026057 0.000027702 0.000111682 -0.000013830 0.000011935 -0.000026486 0.000019194 0.000003082 0.000038413 -0.000043353 0.000049518 0.000039709 -0.000143898 -0.000033166 0.000025099 -0.000035833 0.000015898 -0.000131791 -0.000018228 0.000002026 0.000006370 0.000017148 0.000041717 -0.000127296 -0.000044445 -0.000065639 -0.000005506 0.000029573 0.000004472 0.000034625 -0.000003459 0.000024490 0.000016864 0.000006809 -0.000006890 -0.000118816 -0.000074219 -0.000006803 0.000002412 -0.000015266 0.000062064 -0.000112873 0.000048072 -0.000059191 0.000082886 0.000018112 -0.000059161 0.000008113 -0.000020157 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 8h2O-BF3/ CONF44 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; Optimization 8h2O-BF3/ CONF44 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/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 17 24 18 19 21 22 23 24 25 27 28 1.4092 1.4164 1.394 1.4898 1.0431 1.0236 1.4767 1.5379 0.9648 0.9917 1.723 0.9877 0.966 1.735 0.9829 0.9815 1.7687 1.8223 0.9831 1.8204 1.7906 0.9654 0.9826 0.9703 1.8083 0.9794 0.9654 0.9655 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 13 13 17 9 9 9 11 11 17 9 9 21 21 21 24 15 15 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 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 13 17 24 17 24 24 11 17 19 17 19 19 21 22 22 24 25 25 27 28 28 108.9712 111.1599 107.6333 109.722 110.7226 108.6168 115.8156 115.1492 109.2158 105.6931 110.0263 105.7557 109.5325 104.0602 106.899 123.3159 107.005 127.0648 108.9625 82.8324 104.8689 103.4919 96.4654 106.5039 108.0804 118.9472 119.5375 101.2459 103.9043 105.0676 95.3356 108.0024 104.8257 117.1306 93.3597 104.8792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 12 16 20 16 5 5 18 10 12 12 16 20 16 6 7 9 11 13 15 17 21 24 6 7 9 11 13 15 17 21 24 12 10 20 18 16 26 18 23 23 12 10 20 18 16 26 18 23 23 9 8 1 3 3 1 1 1 1 9 8 1 3 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.1888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7944 172.9338 173.7839 175.9933 164.5805 165.5899 180.7208 169.4396 180.2217 181.6277 188.0413 187.6953 179.1101 190.8909 188.9869 189.4417 171.6255 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 6 15 15 15 6 6 13 13 8 8 8 13 13 13 24 24 24 8 8 13 13 17 17 11 11 17 17 19 19 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 26 26 26 26 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 8 17 24 8 17 24 27 28 27 28 9 11 19 9 11 19 9 11 19 21 25 21 25 21 25 21 22 21 22 21 22 24 25 24 25 48.3094 177.4346 -70.701 58.4242 168.7575 -62.1173 -91.5372 22.5481 40.8592 154.9445 115.2725 0.9489 -17.5566 -131.8802 48.445 -51.7511 167.1366 -67.163 -167.3591 51.5287 124.9549 -1.3497 -104.6436 -124.0617 109.6337 6.3399 90.9647 -14.7574 -23.6409 -129.363 152.2893 -103.2273 41.3402 -70.3016 34.1819 178.7493 13.6849 118.1684 -97.2642 -147.9629 104.2436 84.3097 -23.4838 -23.5434 -131.3369 -121.478 -13.9172 -12.725 94.8357 110.3217 -142.1176 17.3463 124.0817 -89.0767 17.6587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00027 0.00070 0.00077 0.00136 0.00142 0.00230 0.00259 0.00288 0.00384 0.00416 0.00445 0.00496 0.00552 0.00610 0.00651 0.00727 0.00834 0.00853 0.00908 0.00917 0.01022 0.01053 0.01143 0.01205 0.01256 0.01381 0.01495 0.01539 0.01669 0.01735 0.01779 0.01857 0.01928 0.02067 0.02151 0.02383 0.02712 0.03037 0.03181 0.03294 0.03794 0.04259 0.04613 0.05100 0.05400 0.06056 0.06128 0.06492 0.06982 0.08098 0.09275 0.09979 0.11646 0.14492 0.18819 0.19554 0.25881 0.27482 0.29087 0.33511 0.35145 0.38992 0.41512 0.42176 0.43558 0.44346 0.45613 0.46645 0.47278 0.49641 0.49803 0.52105 0.52423 0.52579 0.52713 0.52839 0.53703 0.71444 Angle between quadratic step and forces= 76.41 degrees. 1 2 3 0.03860225 0.00059546 0.00000019 0.00043557 0.00008072 0.00008072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.66295 2.67654 2.63428 2.81522 1.97114 1.93426 2.79058 2.90630 1.82323 1.87413 3.25606 1.86650 1.82540 3.27863 1.85742 1.85480 3.34233 3.44357 1.85772 3.44002 3.38380 1.82426 1.85680 1.83364 3.41715 1.85084 1.82439 1.82449 1.83475 1.90191 1.94011 1.87856 1.91501 1.93247 1.89572 2.02136 2.00973 1.90618 1.84469 1.92032 1.84578 1.91170 1.81619 1.86574 2.15227 1.86759 2.21770 1.90175 1.44570 1.83031 1.80627 1.68364 1.85884 1.88636 2.07602 2.08632 1.76707 1.81347 1.83377 1.66392 1.88500 1.82955 2.04431 1.62943 1.83049 3.17979 3.10310 3.01826 3.03310 3.07166 2.87247 2.89009 3.15417 2.95728 3.14546 3.17000 3.28194 3.27590 3.12606 3.33168 3.29844 3.30638 2.99543 0.84316 3.09682 -1.23397 1.01970 2.94537 -1.08415 -1.59763 0.39354 0.71313 2.70429 2.01189 0.01656 -0.30642 -2.30174 0.84552 -0.90323 2.91708 -1.17221 -2.92097 0.89934 2.18087 -0.02356 -1.82638 -2.16528 1.91347 0.11065 1.58763 -0.25756 -0.41261 -2.25781 2.65795 -1.80166 0.72152 -1.22699 0.59659 3.11976 0.23885 2.06243 -1.69758 -2.58244 1.81939 1.47148 -0.40987 -0.41091 -2.29226 -2.12019 -0.24290 -0.22209 1.65520 1.92548 -2.48042 0.30275 2.16563 -1.55468 0.30820 0.00014 0.00003 -0.00007 -0.00003 -0.00001 0.00008 -0.00003 -0.00008 -0.00001 -0.00003 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00009 -0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00020 -0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00004 -0.00010 -0.00014 -0.00003 0.00001 0.00004 0.00005 -0.00004 -0.00000 -0.00004 0.00004 -0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00000 0.00006 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00073 -0.00038 -0.00062 -0.00041 0.00132 0.00160 -0.00493 0.00004 -0.00048 0.00404 0.00049 0.00005 -0.00524 0.00078 0.00026 -0.00238 0.00546 0.00005 0.00777 0.00007 -0.00002 -0.00041 -0.00014 0.00316 -0.00084 -0.00017 -0.00010 -0.00041 -0.00012 0.00031 -0.00033 0.00004 -0.00070 0.00079 -0.00361 -0.00067 0.00052 -0.00458 -0.00383 0.00036 0.00360 -0.00310 -0.00135 -0.02174 -0.00011 0.02425 -0.01621 0.00493 0.00883 0.00644 -0.00458 0.00071 0.01198 -0.00647 -0.00656 0.00367 0.00027 0.00355 -0.00408 0.00969 -0.00012 -0.02890 0.00504 -0.00119 -0.00088 -0.00117 -0.00157 0.00015 0.00504 0.00023 -0.00257 0.02024 -0.00716 0.00577 -0.00254 0.00327 0.00249 0.00754 -0.01108 0.00573 0.00218 -0.00522 0.00852 0.00502 0.00927 0.00577 0.00915 0.00565 -0.00657 -0.01097 -0.01272 -0.01712 0.01754 0.01997 0.02277 0.02521 -0.00573 -0.00580 -0.00291 0.00076 0.00069 0.00358 -0.05602 -0.02032 -0.03152 -0.05792 -0.02223 -0.03342 -0.02043 -0.01849 -0.02112 -0.01918 0.05435 0.06036 0.05996 0.00752 0.01353 0.01312 0.01200 0.01801 0.01761 -0.05412 -0.06139 -0.04031 -0.04758 -0.02369 -0.03096 -0.01251 -0.00800 -0.00089 0.00362 -0.01020 -0.00569 0.01771 0.01937 0.01315 0.01481 0.00020 0.00073 -0.00038 -0.00062 -0.00043 0.00129 0.00158 -0.00496 0.00004 -0.00048 0.00404 0.00050 0.00005 -0.00523 0.00079 0.00026 -0.00237 0.00546 0.00007 0.00776 0.00008 -0.00002 -0.00040 -0.00014 0.00317 -0.00084 -0.00017 -0.00010 -0.00041 -0.00012 0.00031 -0.00033 0.00004 -0.00070 0.00079 -0.00358 -0.00067 0.00048 -0.00462 -0.00383 0.00035 0.00361 -0.00316 -0.00131 -0.02187 -0.00083 0.02425 -0.01636 0.00505 0.00870 0.00651 -0.00466 0.00068 0.01201 -0.00649 -0.00654 0.00360 0.00024 0.00356 -0.00414 0.00972 -0.00015 -0.02891 0.00503 -0.00121 -0.00094 -0.00122 -0.00148 0.00019 0.00507 0.00023 -0.00247 0.02021 -0.00723 0.00584 -0.00261 0.00332 0.00250 0.00743 -0.01107 0.00569 0.00225 -0.00528 0.00853 0.00501 0.00927 0.00576 0.00916 0.00564 -0.00656 -0.01095 -0.01274 -0.01713 0.01755 0.01998 0.02283 0.02526 -0.00571 -0.00581 -0.00291 0.00078 0.00068 0.00357 -0.05578 -0.02045 -0.03148 -0.05771 -0.02237 -0.03341 -0.02042 -0.01850 -0.02111 -0.01919 0.05436 0.06039 0.05996 0.00755 0.01358 0.01314 0.01197 0.01800 0.01757 -0.05423 -0.06147 -0.04033 -0.04758 -0.02360 -0.03084 -0.01249 -0.00800 -0.00086 0.00363 -0.01021 -0.00572 0.01775 0.01941 0.01313 0.01479 2.66315 2.67727 2.63390 2.81460 1.97071 1.93556 2.79216 2.90134 1.82326 1.87366 3.26010 1.86700 1.82545 3.27341 1.85821 1.85506 3.33996 3.44902 1.85779 3.44779 3.38388 1.82424 1.85641 1.83350 3.42032 1.85000 1.82422 1.82439 1.83435 1.90179 1.94042 1.87823 1.91505 1.93177 1.89651 2.01779 2.00906 1.90666 1.84007 1.91649 1.84614 1.91532 1.81304 1.86443 2.13040 1.86675 2.24195 1.88539 1.45075 1.83901 1.81279 1.67898 1.85952 1.89837 2.06953 2.07979 1.77068 1.81371 1.83733 1.65978 1.89472 1.82941 2.01541 1.63447 1.82928 3.17885 3.10187 3.01678 3.03329 3.07674 2.87270 2.88762 3.17439 2.95004 3.15130 3.16739 3.28526 3.27840 3.13349 3.32060 3.30414 3.30863 2.99015 0.85168 3.10183 -1.22469 1.02546 2.95453 -1.07851 -1.60418 0.38259 0.70039 2.68716 2.02944 0.03655 -0.28359 -2.27649 0.83982 -0.90903 2.91417 -1.17144 -2.92029 0.90292 2.12509 -0.04400 -1.85786 -2.22300 1.89110 0.07724 1.56721 -0.27606 -0.43372 -2.27700 2.71231 -1.74126 0.78148 -1.21945 0.61017 3.13291 0.25082 2.08043 -1.68001 -2.63667 1.75792 1.43115 -0.45745 -0.43451 -2.32311 -2.13268 -0.25090 -0.22296 1.65883 1.91526 -2.48614 0.32050 2.18505 -1.54155 0.32300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000040 0.178758 0.038701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.053985e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 941.0602217668 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) -0.0301080282 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409174 0.000000 1.416364 2.299906 0.000000 1.394000 2.312399 2.298234 0.000000 1.489751 2.340299 2.391379 2.342760 0.000000 2.158884 2.574644 2.791631 3.281391 1.043082 0.000000 2.136145 3.267759 2.685712 2.659809 1.023569 1.684787 0.000000 6.114281 6.574161 5.978736 7.230139 5.016826 4.224530 4.815168 0.000000 4.384701 5.386370 3.624353 5.212291 3.907991 3.771916 3.375638 3.683408 0.000000 3.494224 4.752368 3.694352 3.704375 2.560816 3.046608 1.537947 4.855908 3.076903 0.000000 3.866031 5.089492 3.751691 4.306561 2.979129 3.215002 2.040247 4.220589 2.190113 0.987709 0.000000 3.437015 3.439736 3.815304 4.680573 2.519341 1.476709 3.030310 3.392072 4.110265 4.133069 4.053886 0.000000 4.000514 4.222651 4.127723 5.233230 3.006650 2.029123 3.229915 2.435910 3.532434 4.013653 3.721886 0.982904 0.000000 3.629904 4.993738 3.720143 3.538782 3.045106 3.720236 2.077462 5.717022 3.413396 0.965960 1.557814 4.927548 4.857053 0.000000 3.422533 3.157545 3.626365 4.770304 2.915784 1.961708 3.567412 3.894202 4.342640 4.771315 4.644730 0.981519 1.578085 5.472531 0.000000 5.256226 5.735738 5.042967 6.409463 4.266534 3.484425 4.109874 0.964810 2.939523 4.292374 3.647219 2.749982 1.768687 5.116118 3.174246 0.000000 5.074016 5.780832 4.764926 6.105782 4.097132 3.516056 3.725821 1.565900 2.142394 3.620981 2.853916 3.188564 2.285754 4.383218 3.666086 0.983065 0.000000 4.778413 5.829706 4.260321 5.524485 4.022370 3.880533 3.336773 3.309527 0.991749 2.713422 1.734977 4.198473 3.539168 3.176945 4.632571 2.746288 1.790629 0.000000 5.641113 6.738151 5.033837 6.295692 4.938166 4.841509 4.190027 3.784791 1.568257 3.333113 2.358674 5.134581 4.424008 3.642025 5.556114 3.383496 2.417155 0.965356 0.000000 3.987223 4.754371 2.836298 4.945533 4.057832 3.912180 3.885902 4.612076 1.723034 4.132711 3.486051 4.214328 3.862371 4.325374 4.053854 3.717520 3.280892 2.704619 3.204240 0.000000 4.278751 4.808987 3.255414 5.415856 4.245036 3.860321 4.222905 4.120866 2.143513 4.634315 3.971718 3.815391 3.400990 4.986904 3.540490 3.228293 3.030210 3.018042 3.574247 0.982578 0.000000 3.057687 3.848369 1.866690 4.019729 3.320227 3.305830 3.269526 4.941109 2.171150 3.777891 3.340810 3.846793 3.713886 3.929530 3.659858 3.996891 3.616834 3.054132 3.709802 0.970322 1.550059 0.000000 5.288378 5.455649 4.557620 6.597429 5.034712 4.309559 5.191367 3.495591 3.414809 5.750090 5.091447 3.606052 3.075513 6.312374 3.194209 2.782260 3.120275 3.994109 4.549525 2.783604 1.808280 3.204583 0.000000 5.223730 5.485673 4.674301 6.519101 4.698026 3.903463 4.771718 2.522257 3.109278 5.237849 4.566593 3.094619 2.374570 5.902000 2.929785 1.820382 2.280053 3.470231 4.067889 2.990617 2.135070 3.385187 0.979423 0.000000 5.017206 4.944704 4.414707 6.380492 4.860920 4.079913 5.205551 3.920465 4.034168 6.001757 5.471976 3.268326 2.969428 6.581760 2.641982 3.195313 3.672488 4.620105 5.285648 3.241277 2.298045 3.406909 0.965428 1.541175 0.000000 3.645794 2.861571 3.644579 4.957911 3.868157 3.230765 4.683768 5.484710 5.338033 6.021510 5.929835 2.769320 3.341343 6.537694 1.822257 4.710305 5.153819 5.882542 6.767175 4.452293 3.922343 3.948532 3.612538 3.835385 2.769201 0.000000 3.975955 3.349561 3.621441 5.280859 4.355204 3.779609 5.066243 5.651223 5.177064 6.295480 6.092422 3.371888 3.742238 6.745312 2.420200 4.833517 5.221013 5.845307 6.662887 4.046161 3.467645 3.639804 3.181364 3.637973 2.341487 0.965479 0.000000 2.834071 1.922745 2.983976 4.077987 3.300659 2.888947 4.185380 5.883806 5.287360 5.604852 5.638729 2.889602 3.587853 6.030290 2.114392 5.056530 5.355778 5.837947 6.744284 4.400102 4.073681 3.717978 4.170739 4.357677 3.442944 0.970910 1.535001 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:-2.171,-.1011,.1462;-2.5998,1.2049,-.1642;-1.4278,-.0674,1.3515;-3.2546,-.9667,.2858;-1.3236,-.578,-.9824;-.5833,.0822,-1.3052;-.9143,-1.5077,-.8565;3.5927,-.1669,-1.8936;1.868,-1.5457,1.0547;-.2536,-2.89,-.7227;.6305,-2.7252,-.3143;.4257,1.0439,-1.7928;1.3265,.6865,-1.6291;-.7403,-3.4291,-.0858;.3165,1.8225,-1.2052;2.899,-.023,-1.2387;2.7573,-.8792,-.777;2.1408,-2.1533,.3198;2.7569,-2.7893,.7044;1.2966,-.3042,2.104;1.7574,.4829,1.7384;.3669,-.1932,1.8492;2.7239,1.7562,.8932;2.8802,1.2289,.0828;2.1191,2.4571,.6191;-.4576,3.1021,-.1639;-.0867,3.2363,.7173;-1.2621,2.5782,-.0187; 0.6440750 0.4587784 0.3605486 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= 1.46D-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 -936.559471563652 -936.559471564 1 9.335143487959e+02 -4.101492221499e+03 1.290376733465e+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= 870000000 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= 4.05D+01 1.24D+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= 1.84D+00 1.53D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.65D-02 2.18D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.24D-04 1.01D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.15D-07 3.65D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.82D-10 1.45D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.75D-13 4.68D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.22D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.871 0.772 109.825 -2.202 0.284 98.501 100.771 0.499 102.501 -1.627 -0.210 92.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7842.400S Fri May 5 15:14:21 2023 -24.65595 -24.65380 -24.64930 -19.16298 -19.13623 -19.13464 -19.13388 -19.13359 -19.12897 -19.12624 -19.12107 -6.87241 -1.21063 -1.16768 -1.16458 -1.06366 -1.03292 -1.02844 -1.02191 -1.01607 -1.01398 -1.00852 -1.00043 -0.59665 -0.58271 -0.55566 -0.55008 -0.54768 -0.54513 -0.53796 -0.53288 -0.52886 -0.52233 -0.50916 -0.50258 -0.44498 -0.43680 -0.43205 -0.42748 -0.42110 -0.40869 -0.40709 -0.40410 -0.39695 -0.39408 -0.38904 -0.38050 -0.37870 -0.37085 -0.33881 -0.33539 -0.33421 -0.33069 -0.32762 -0.32559 -0.32117 -0.00677 0.01742 0.02310 0.03599 0.05226 0.05956 0.07326 0.08276 0.10022 0.10665 0.10998 0.12252 0.12993 0.13682 0.14304 0.14687 0.14764 0.16343 0.16415 0.16972 0.17334 0.18060 0.18622 0.19500 0.19960 0.20546 0.21326 0.21434 0.21825 0.22099 0.22742 0.23155 0.23624 0.24623 0.24749 0.25217 0.25801 0.26581 0.26859 0.26964 0.27528 0.27898 0.28260 0.28422 0.29081 0.29404 0.29606 0.30276 0.30810 0.31503 0.32115 0.33047 0.34069 0.35365 0.36684 0.37816 0.38151 0.39167 0.40539 0.41203 0.44792 0.45419 0.46417 0.47714 0.49155 0.49357 0.50582 0.51096 0.52007 0.53115 0.54311 0.55133 0.55881 0.56339 0.57487 0.58312 0.59514 0.60280 0.60757 0.62638 0.63305 0.64816 0.65310 0.66804 0.68103 0.68946 0.70759 0.78533 0.93036 0.93968 0.94647 0.96186 0.97663 0.98125 0.98915 0.99478 1.00226 1.00961 1.02438 1.03872 1.04677 1.06010 1.06693 1.07208 1.08308 1.08654 1.09463 1.09905 1.11312 1.11897 1.12689 1.14933 1.16514 1.17881 1.23566 1.24933 1.25727 1.28194 1.28703 1.29139 1.30341 1.30660 1.31710 1.32967 1.33584 1.34394 1.34765 1.36197 1.37086 1.37439 1.38285 1.40054 1.40583 1.41098 1.41805 1.42773 1.43506 1.44194 1.46348 1.46889 1.47913 1.48770 1.49790 1.51179 1.52801 1.55020 1.56905 1.57382 1.60257 1.61609 1.62628 1.63993 1.65704 1.66545 1.67917 1.69850 1.70888 1.73371 1.74158 1.76788 1.78656 1.79582 1.83172 1.86218 1.88443 1.96548 1.97978 2.01201 2.02946 2.04091 2.04545 2.05894 2.08518 2.11371 2.18185 2.20377 2.24476 2.26910 2.28167 2.29921 2.33381 2.34649 2.36987 2.39380 2.40143 2.41397 2.44433 2.48547 2.54841 2.56526 2.58467 2.62665 2.67232 2.67627 2.69732 2.72056 2.73417 2.75273 2.77803 2.78405 2.83186 2.84773 2.86985 2.91504 3.07547 3.08923 3.09416 3.09731 3.10432 3.11615 3.12438 3.14270 3.15398 3.15958 3.17118 3.18372 3.20359 3.22472 3.23361 3.27152 3.29022 3.30133 3.31148 3.32104 3.33319 3.33645 3.34861 3.46502 3.62742 3.67775 3.69096 3.69846 3.71583 3.73001 3.75987 3.77009 3.79302 3.80319 3.81069 3.81562 3.83064 3.83606 3.88136 3.89146 3.89906 3.90530 3.92200 3.92513 3.93258 3.94237 3.95499 3.96076 3.96863 4.08500 4.23779 4.24953 4.39057 4.64674 4.64981 4.99070 5.00195 5.00962 5.01422 5.03119 5.05149 5.06592 5.08813 5.34930 5.37238 5.38524 5.41625 5.45211 5.47097 5.48134 5.55723 5.62434 5.64163 5.65363 5.66173 5.68052 5.72303 5.73241 5.79731 6.30403 6.32382 6.33997 6.39808 6.42916 6.44398 6.45591 6.61528 6.65944 14.55546 49.87686 49.88497 49.89804 49.91680 49.92874 49.93122 49.95633 49.96796 66.81809 66.83650 66.84382 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 1.009337 -0.434867 -0.436215 -0.424202 -0.934867 0.602526 0.585706 0.365569 0.390762 -0.758404 0.439588 -0.817610 0.436679 0.327673 0.398602 -0.755913 0.390648 -0.728548 0.346766 -0.723626 0.394274 0.329996 -0.681966 0.376662 0.307613 -0.632805 0.309435 0.317188 -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 1.009337 -0.434867 -0.436215 -0.424202 0.253365 0.008857 0.017671 0.000304 0.008980 0.000645 0.002308 -0.006182 -0.00000 3.84836547e+00 -1.33459554e+00 -2.21053168e-01 1.06871315e+02 7.72240427e-01 1.09824509e+02 -2.20193076e+00 2.84013411e-01 9.85012193e+01 -21.0049 0.0006 0.0008 0.0010 1.1216 8.0940 17.7389 36.2939 36.7188 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 -10.7617 35.4206 36.5334 52.3508 56.5787 68.5566 86.7904 88.6673 91.9791 110.3103 131.3341 145.2555 158.3066 187.4591 191.4897 201.8892 206.2138 214.9114 237.2213 241.0680 246.5587 261.2656 266.3399 278.8571 315.7751 349.2079 356.7649 366.2764 377.3154 436.1418 462.7240 477.2654 478.4915 498.8565 503.8826 516.9808 523.8451 546.9091 595.5443 604.4276 634.7056 681.3334 740.5173 745.9470 755.7034 788.9350 824.6303 923.8586 939.7458 976.8836 1030.3290 1047.0215 1124.4644 1342.6839 1594.4710 1599.0910 1604.8806 1614.0958 1624.0903 1634.8696 1636.9503 1750.3895 2306.9092 2681.9846 3239.0904 3348.8889 3416.8681 3436.6886 3451.9403 3477.3746 3530.1235 3703.2952 3722.3354 3818.9686 3830.4955 3834.5705 3837.0566 3846.6678 5.4935 11.4779 6.4494 6.5038 5.4740 5.5773 6.4562 7.1121 6.3318 5.3078 4.5969 4.0366 2.7325 1.6125 2.5762 5.8266 6.4999 4.6160 2.6632 2.9913 3.5800 1.5877 3.3884 4.7161 1.2515 1.3323 7.8141 1.1076 3.9240 1.1004 1.3590 1.4950 1.0726 4.9850 1.1818 3.1391 2.7262 1.0356 1.0761 1.0556 1.0370 1.0465 4.1566 1.0877 1.2182 1.0475 1.0693 1.0614 8.1380 6.5129 2.7800 1.3838 1.1196 1.1194 1.0767 1.0757 1.0776 1.0726 1.0705 1.0693 1.0653 1.0564 1.1257 1.0712 1.0676 1.0659 1.0607 1.0645 1.0576 1.0804 1.0631 1.0545 1.0674 1.0665 1.0664 1.0720 1.0683 1.0678 0.0004 0.0085 0.0051 0.0105 0.0103 0.0154 0.0287 0.0329 0.0316 0.0381 0.0467 0.0502 0.0403 0.0334 0.0557 0.1399 0.1629 0.1256 0.0883 0.1024 0.1282 0.0639 0.1416 0.2161 0.0735 0.0957 0.5860 0.0875 0.3291 0.1233 0.1714 0.2006 0.1447 0.7309 0.1768 0.4943 0.4408 0.1825 0.2249 0.2272 0.2461 0.2862 1.3429 0.3566 0.4099 0.3841 0.4284 0.5338 4.2344 3.6619 1.7388 0.8938 0.8341 1.1890 1.6128 1.6206 1.6352 1.6464 1.6637 1.6839 1.6819 1.9070 3.5296 4.5397 6.5994 7.0431 7.2961 7.4077 7.4249 7.6972 7.8056 8.5210 8.7135 9.1641 9.2187 9.2873 9.2671 9.3093 0.9190 1.3374 5.0378 12.9674 7.5374 8.8525 1.0546 6.2550 5.9633 10.4944 36.8419 26.2336 23.8369 103.7794 25.3925 27.9760 85.4992 4.5239 135.5502 77.3947 59.7740 223.7427 13.6891 23.7470 143.2670 256.1727 12.6152 137.6661 71.8867 186.5792 98.7649 157.8517 108.4317 55.7843 93.3571 355.6429 103.8489 62.4939 25.7597 302.2638 243.4052 229.8813 24.2321 339.9627 395.5547 20.7582 19.5107 129.4620 656.6543 583.8536 635.8741 38.5013 537.8571 48.8142 34.3078 362.1337 145.0940 64.6918 14.6566 100.1821 47.4676 145.7766 3749.9688 2396.7568 1384.4857 1029.0677 1462.5825 632.9491 1104.0509 840.5057 862.7578 300.1869 531.7520 147.0359 127.2051 207.2799 149.4350 136.3091 -0.05 -0.01 -0.05 -0.06 -0.03 -0.12 -0.07 0.05 -0.04 -0.04 -0.03 -0.04 -0.02 -0.04 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 0.02 -0.05 -0.07 -0.11 -0.02 0.10 -0.02 -0.01 -0.03 0.08 -0.01 -0.00 0.06 -0.01 -0.01 0.08 -0.00 -0.03 0.03 -0.01 0.01 0.12 0.01 -0.07 0.17 0.02 -0.02 -0.06 0.01 -0.00 -0.03 -0.02 0.05 0.03 -0.02 0.08 0.07 -0.04 0.18 -0.12 -0.00 0.15 -0.13 -0.03 0.19 -0.14 0.18 0.05 -0.08 0.14 0.04 -0.08 0.31 0.15 -0.10 0.10 -0.15 0.34 0.12 -0.38 0.36 0.03 -0.07 0.24 0.05 0.06 -0.06 -0.21 -0.06 -0.24 0.19 0.42 -0.16 0.22 -0.10 0.23 -0.00 0.02 -0.08 -0.02 0.02 -0.11 0.00 0.02 -0.05 -0.05 0.06 0.07 0.01 -0.10 0.03 -0.04 0.01 0.01 -0.03 -0.01 -0.01 -0.05 0.07 -0.08 -0.05 0.07 -0.05 -0.07 0.07 0.04 -0.09 0.03 -0.03 -0.10 0.02 0.02 -0.09 0.00 -0.00 -0.01 -0.05 -0.02 0.01 -0.07 -0.09 0.07 -0.16 0.14 0.10 -0.16 0.17 0.08 -0.10 0.12 0.01 -0.13 0.14 -0.05 -0.10 0.11 -0.04 -0.14 0.21 -0.10 -0.08 0.09 -0.12 -0.24 0.12 -0.16 -0.02 -0.01 0.03 -0.03 -0.02 0.00 -0.01 0.09 0.10 -0.10 -0.06 0.05 -0.05 -0.02 -0.02 0.06 -0.10 -0.05 0.09 -0.10 0.02 0.07 -0.16 -0.16 -0.24 0.01 -0.05 0.05 0.25 0.08 0.10 -0.21 -0.01 0.08 -0.01 -0.04 0.08 -0.08 -0.07 0.00 -0.06 -0.02 -0.04 -0.41 -0.01 0.05 -0.03 -0.18 -0.17 -0.02 -0.18 -0.11 0.08 -0.10 0.01 0.26 -0.11 -0.00 0.26 0.05 0.15 0.21 0.06 0.10 0.11 0.06 0.12 0.17 0.03 -0.01 -0.13 -0.06 -0.09 -0.09 0.03 -0.01 -0.14 0.01 -0.01 0.06 0.04 -0.03 0.05 0.02 -0.03 0.08 -0.02 0.01 -0.04 0.05 0.03 -0.05 -0.07 -0.04 -0.00 -0.07 0.06 -0.10 0.02 -0.01 0.00 -0.04 0.04 -0.05 0.10 0.04 0.09 -0.12 0.06 -0.12 0.17 -0.01 0.09 0.16 0.06 0.23 0.19 0.07 0.14 -0.13 0.09 -0.11 -0.13 0.07 -0.17 0.19 0.13 0.31 -0.09 0.07 -0.07 -0.19 0.01 -0.18 -0.08 0.02 -0.11 0.24 0.05 0.06 0.29 0.08 0.03 -0.06 -0.11 0.09 -0.05 -0.12 0.07 -0.05 -0.14 0.04 -0.01 -0.22 0.02 -0.08 -0.16 -0.03 0.06 -0.13 0.10 0.05 0.05 0.06 0.13 0.05 0.02 0.06 0.05 0.14 -0.02 -0.04 -0.01 0.01 -0.02 0.04 0.03 -0.09 -0.04 -0.04 -0.01 0.02 -0.08 -0.04 -0.05 -0.09 -0.05 -0.08 -0.07 -0.04 -0.05 -0.04 0.18 0.06 -0.06 0.09 -0.01 -0.05 -0.03 -0.00 -0.06 0.03 -0.01 -0.10 -0.06 -0.13 -0.09 -0.01 -0.10 -0.04 -0.00 0.03 -0.13 -0.03 -0.17 -0.06 0.17 0.05 -0.07 0.15 0.02 -0.08 0.11 -0.04 -0.05 0.12 -0.08 0.02 0.07 0.06 0.08 0.05 0.10 0.04 0.12 0.01 0.30 -0.04 0.23 0.20 0.00 0.18 0.43 0.09 0.29 0.05 -0.05 -0.14 0.25 -0.14 -0.20 0.05 -0.01 -0.01 0.07 -0.04 -0.08 0.09 -0.01 0.02 0.13 -0.14 -0.11 0.06 -0.03 -0.09 0.02 -0.00 -0.13 0.03 0.01 -0.08 -0.00 -0.01 -0.08 -0.02 0.02 0.01 -0.02 0.00 -0.02 -0.23 -0.07 0.27 -0.18 -0.04 0.16 0.01 0.09 0.01 0.01 0.09 0.01 -0.29 0.31 0.54 0.00 0.06 0.05 -0.02 0.03 0.00 -0.06 0.02 -0.02 -0.11 0.00 -0.05 -0.09 -0.01 -0.11 0.12 -0.00 0.08 0.08 0.01 0.06 0.11 -0.03 0.10 -0.08 0.08 -0.04 -0.07 0.06 -0.02 -0.17 0.00 -0.04 -0.03 0.07 0.08 -0.06 0.16 0.08 0.01 0.02 0.10 0.01 0.00 0.03 -0.01 -0.00 0.04 -0.03 0.02 0.06 0.03 -0.03 -0.01 0.05 0.03 0.05 0.06 -0.01 0.03 -0.00 -0.00 0.01 0.30 -0.02 -0.06 -0.14 0.20 -0.03 -0.05 0.00 -0.02 -0.05 0.09 -0.03 0.10 -0.05 -0.08 0.12 -0.03 -0.16 -0.02 0.03 0.03 0.14 -0.06 -0.06 0.19 0.04 -0.18 0.10 0.08 -0.13 -0.13 0.29 -0.09 -0.13 0.26 -0.13 -0.09 0.03 0.24 -0.10 -0.00 0.15 -0.10 0.02 0.26 -0.14 -0.17 -0.05 -0.05 -0.11 -0.06 -0.09 -0.14 -0.07 0.07 -0.15 0.02 -0.07 -0.22 0.08 0.02 -0.13 -0.14 -0.00 0.00 -0.04 0.18 0.04 -0.15 0.09 0.00 -0.09 -0.13 0.20 0.12 -0.12 -0.20 -0.05 -0.08 -0.21 -0.03 -0.12 -0.18 -0.00 -0.06 0.09 -0.05 0.02 0.04 0.01 0.09 -0.14 -0.12 0.05 -0.04 -0.09 -0.11 -0.16 0.12 -0.08 -0.13 0.06 0.19 -0.35 -0.22 -0.07 -0.17 0.14 -0.02 0.08 -0.00 0.00 0.07 -0.00 0.01 0.08 -0.03 0.04 0.08 -0.08 0.08 -0.02 0.14 0.04 -0.00 0.12 0.08 -0.05 0.16 -0.14 0.07 -0.00 -0.11 0.08 -0.00 -0.21 0.01 0.00 0.08 0.03 0.10 -0.03 0.19 0.12 0.07 0.05 0.09 -0.09 0.04 -0.03 -0.12 0.07 0.11 0.06 -0.06 -0.12 -0.10 0.06 0.03 -0.21 0.08 -0.15 -0.15 0.03 -0.09 -0.13 0.11 -0.08 0.17 0.04 0.08 0.19 -0.04 0.04 0.02 0.23 0.09 0.05 0.22 0.03 0.05 -0.12 -0.03 0.03 -0.16 0.01 0.06 0.25 0.13 0.07 -0.12 -0.02 0.15 -0.01 0.06 0.20 -0.02 0.06 0.18 -0.03 0.02 0.10 -0.11 0.02 0.10 -0.06 0.02 0.06 -0.03 0.02 0.10 -0.11 -0.00 -0.05 0.04 -0.01 0.00 0.03 0.00 -0.09 -0.01 -0.04 -0.01 -0.20 -0.00 -0.18 -0.34 0.09 -0.09 -0.16 -0.22 -0.07 -0.03 -0.03 -0.12 -0.05 -0.02 -0.01 -0.01 -0.07 -0.03 -0.07 0.02 -0.09 -0.01 -0.07 -0.03 -0.00 0.07 -0.07 0.00 -0.04 -0.02 -0.16 -0.25 0.02 0.06 0.01 0.01 0.04 0.01 0.01 0.08 -0.00 0.03 0.00 0.29 0.04 0.03 0.25 0.04 0.03 0.03 -0.01 0.04 0.24 0.14 -0.07 -0.11 0.11 -0.05 -0.08 0.02 0.08 -0.00 -0.01 0.04 -0.00 0.02 0.02 0.08 0.07 -0.03 0.04 0.04 0.04 0.04 0.14 -0.13 -0.02 0.15 -0.09 -0.05 0.07 -0.17 0.03 -0.07 0.23 -0.09 0.15 0.46 -0.22 0.00 0.20 0.23 0.01 -0.03 -0.00 -0.02 -0.04 0.06 0.12 -0.02 -0.06 0.07 -0.08 0.11 -0.07 -0.01 -0.08 -0.06 -0.00 -0.06 -0.03 0.01 -0.06 0.06 0.05 0.09 -0.08 0.06 -0.00 0.01 0.05 0.02 0.01 0.07 0.01 -0.02 -0.02 -0.03 -0.03 -0.06 -0.04 0.01 0.09 0.05 0.04 -0.03 -0.00 -0.00 0.02 0.03 0.02 0.02 0.04 0.00 0.04 0.03 -0.04 0.05 0.10 -0.23 0.02 -0.16 -0.23 0.03 -0.12 -0.22 -0.02 -0.22 -0.14 -0.03 0.03 -0.07 -0.01 0.03 -0.00 0.06 -0.04 0.24 0.06 0.01 0.30 0.49 -0.08 0.26 0.12 0.31 -0.08 -0.01 0.01 -0.13 -0.04 -0.04 -0.13 0.03 0.04 -0.04 -0.09 -0.05 -0.01 0.01 0.04 -0.04 0.01 0.02 -0.01 0.01 0.03 0.15 0.12 0.19 0.08 -0.08 -0.00 -0.02 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 0.01 -0.09 -0.02 -0.02 -0.10 -0.02 -0.02 -0.03 0.05 -0.00 -0.07 0.00 0.04 0.06 0.02 0.02 0.03 0.02 -0.06 -0.04 0.03 -0.08 -0.10 0.17 -0.04 0.12 0.12 -0.02 0.10 0.15 -0.05 0.19 -0.02 0.09 -0.06 -0.04 0.01 -0.02 -0.08 0.02 -0.10 0.23 0.03 0.01 0.28 0.54 -0.09 0.25 0.10 0.34 -0.01 -0.01 0.02 0.03 -0.01 -0.02 0.01 -0.02 -0.00 -0.04 0.03 0.05 -0.03 -0.06 0.01 -0.09 -0.07 -0.03 0.00 -0.06 0.02 0.60 0.18 0.50 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.05 0.08 -0.14 -0.04 0.14 -0.14 0.01 -0.05 -0.04 -0.08 0.06 -0.13 0.16 0.01 0.06 0.15 0.01 0.04 -0.02 -0.04 0.03 -0.09 -0.07 0.08 -0.01 0.02 -0.02 0.01 0.00 -0.04 -0.00 0.03 -0.03 0.03 -0.09 -0.07 0.02 -0.17 -0.03 0.01 -0.13 -0.12 -0.11 0.09 0.08 0.05 0.06 0.02 -0.03 -0.00 0.19 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 -0.03 0.02 -0.02 -0.02 -0.00 -0.03 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.03 -0.04 0.00 -0.01 -0.00 0.07 0.01 -0.06 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 0.01 -0.02 0.03 -0.00 0.10 0.10 0.00 0.08 0.16 0.02 -0.19 -0.62 0.26 -0.07 0.21 -0.62 0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 -0.01 0.02 -0.00 -0.02 0.01 0.03 -0.01 0.05 0.06 0.02 -0.01 0.04 -0.02 0.35 0.33 0.54 0.02 -0.00 -0.02 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 -0.05 0.04 0.15 -0.03 0.06 0.09 0.00 0.00 0.05 -0.07 0.03 0.16 -0.10 0.05 0.12 -0.01 0.01 0.09 0.05 0.04 -0.04 0.10 0.07 -0.07 -0.02 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.09 -0.14 -0.11 -0.21 -0.10 0.16 0.02 -0.20 0.05 -0.06 -0.07 0.03 -0.31 -0.03 -0.05 0.06 -0.21 0.01 -0.03 -0.00 0.03 -0.04 -0.07 -0.03 -0.01 0.03 -0.02 -0.01 -0.00 0.02 -0.05 0.04 -0.01 -0.05 0.03 0.09 -0.06 0.08 -0.10 -0.11 0.19 -0.12 0.20 -0.05 0.14 0.23 0.07 0.16 0.29 0.06 0.05 -0.06 0.00 0.04 -0.10 0.05 0.20 0.14 0.04 0.07 -0.05 -0.03 -0.12 -0.10 0.17 -0.19 -0.11 0.16 -0.20 0.19 -0.11 -0.23 0.11 -0.19 0.19 -0.02 -0.16 0.17 0.02 -0.13 0.16 0.03 -0.02 -0.04 -0.11 0.01 -0.05 -0.13 0.01 -0.16 -0.20 0.03 -0.01 0.03 0.02 -0.07 0.06 0.04 0.02 -0.03 -0.02 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.03 0.00 0.02 0.00 0.01 0.03 0.02 -0.02 0.02 -0.01 0.11 0.17 -0.06 0.07 0.08 0.02 -0.03 -0.07 -0.02 -0.07 -0.10 0.07 -0.06 0.07 0.06 -0.04 0.09 -0.02 -0.10 -0.10 -0.10 -0.05 0.04 0.10 0.05 0.09 -0.11 0.11 0.08 -0.14 -0.01 -0.10 0.13 -0.09 -0.10 0.26 0.26 0.23 -0.15 0.20 0.24 -0.28 0.23 0.17 -0.04 -0.22 -0.24 0.17 -0.11 0.02 0.02 0.02 0.01 0.28 0.07 -0.05 -0.05 -0.02 -0.10 -0.01 -0.02 0.06 -0.14 0.02 -0.04 -0.01 0.06 -0.04 -0.08 -0.00 -0.02 0.02 -0.01 -0.01 0.04 0.01 -0.06 0.03 -0.03 -0.01 0.05 0.09 -0.06 0.06 0.18 0.15 -0.01 -0.11 -0.07 0.03 0.07 0.20 0.05 0.07 0.16 0.11 -0.11 0.12 0.12 -0.08 0.16 0.01 0.04 0.11 -0.05 -0.12 0.08 0.19 0.07 0.09 -0.12 0.08 0.09 -0.16 -0.18 -0.12 0.05 -0.42 -0.32 0.12 -0.03 -0.11 0.03 -0.07 -0.09 0.05 -0.04 -0.11 0.06 0.02 0.09 -0.03 -0.00 0.09 -0.03 0.15 0.19 -0.05 0.08 -0.10 -0.10 0.03 -0.20 -0.06 -0.02 0.03 -0.17 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.02 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.63 0.02 -0.55 -0.02 -0.06 0.05 -0.01 0.05 0.00 -0.02 0.01 0.04 0.01 -0.09 -0.02 0.01 -0.07 0.09 -0.05 0.01 -0.05 -0.03 -0.05 -0.08 0.03 0.21 0.11 -0.00 0.16 -0.00 -0.02 -0.06 0.05 -0.05 -0.09 0.07 -0.02 -0.01 0.02 0.01 -0.06 -0.08 -0.01 -0.01 0.01 0.00 -0.11 -0.13 0.14 -0.05 -0.14 -0.04 -0.16 -0.15 -0.01 0.03 0.03 0.03 -0.04 0.02 0.01 -0.00 0.03 -0.03 0.02 0.01 -0.05 0.01 0.03 0.01 -0.00 -0.02 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 0.04 -0.02 -0.00 0.04 -0.01 -0.41 -0.44 -0.37 -0.06 0.09 0.05 0.07 -0.14 0.02 0.05 -0.07 0.04 -0.07 0.18 -0.03 -0.09 0.16 0.05 0.08 -0.12 0.04 -0.13 0.14 0.02 0.12 -0.05 0.10 -0.09 -0.01 0.13 -0.04 0.10 0.04 0.09 0.20 -0.01 0.04 -0.11 -0.05 -0.03 -0.06 -0.05 0.01 -0.14 0.05 -0.03 0.00 -0.02 0.13 0.05 -0.02 0.18 0.13 -0.15 0.04 -0.04 -0.04 0.11 -0.18 -0.05 -0.03 0.07 -0.04 0.01 -0.04 0.01 0.07 -0.05 -0.09 -0.02 -0.03 0.03 -0.02 -0.00 0.07 -0.00 -0.05 0.02 -0.06 -0.02 0.01 0.05 -0.06 0.00 -0.34 -0.22 -0.26 0.14 -0.13 -0.11 -0.08 0.12 -0.03 -0.03 0.03 -0.12 -0.01 0.10 -0.01 -0.04 0.09 0.10 -0.08 0.20 0.04 -0.08 0.09 -0.00 0.03 -0.09 0.10 -0.03 -0.12 0.03 0.11 -0.06 -0.16 0.19 -0.04 -0.24 -0.04 0.16 0.10 -0.11 0.15 -0.02 -0.04 0.04 0.07 -0.07 -0.04 0.03 0.01 -0.01 0.03 0.35 0.27 -0.11 -0.00 -0.03 -0.03 0.20 -0.16 -0.10 0.02 -0.03 0.08 0.01 0.03 -0.01 -0.02 0.03 0.05 0.01 0.03 -0.01 0.03 -0.00 -0.06 0.01 0.02 -0.00 0.04 0.01 -0.02 -0.01 0.02 0.01 0.06 0.03 0.04 -0.01 -0.01 -0.03 0.06 -0.01 0.02 0.07 0.03 0.01 -0.03 -0.10 -0.00 -0.02 -0.05 0.03 0.10 -0.03 0.04 -0.08 -0.05 -0.07 0.01 -0.02 -0.01 0.04 -0.03 -0.02 -0.04 -0.03 -0.03 -0.12 -0.10 -0.02 0.02 -0.00 0.02 -0.12 0.06 -0.02 -0.02 -0.11 0.11 -0.05 -0.00 0.01 -0.09 0.06 -0.04 0.59 0.51 -0.08 -0.05 0.04 0.02 0.34 -0.15 -0.11 0.01 0.01 0.26 -0.02 0.03 0.00 -0.07 0.03 0.07 0.03 0.01 -0.04 -0.02 0.02 -0.01 -0.00 0.02 -0.02 -0.01 0.03 -0.02 0.03 0.06 0.03 -0.09 0.05 -0.09 -0.04 -0.16 -0.14 0.20 -0.09 0.07 0.24 0.01 -0.03 0.00 0.04 -0.01 -0.01 0.00 -0.01 0.31 -0.04 0.20 0.03 0.02 0.02 0.00 -0.01 0.03 0.01 -0.07 -0.09 -0.09 -0.14 -0.16 -0.23 -0.28 -0.16 -0.07 0.14 0.08 0.06 0.05 0.04 -0.03 0.21 -0.05 0.02 -0.01 0.01 0.06 -0.08 0.06 -0.38 -0.34 0.02 0.03 -0.01 -0.00 -0.20 0.10 0.08 -0.03 0.04 -0.14 -0.07 -0.02 0.03 -0.07 -0.05 -0.04 0.01 -0.07 -0.04 -0.11 0.07 0.13 -0.00 -0.02 -0.00 -0.01 -0.07 0.08 0.01 -0.02 0.01 -0.02 0.23 0.05 -0.01 -0.01 0.02 0.04 -0.06 0.02 0.03 -0.05 0.05 0.36 0.11 -0.03 0.34 0.10 0.06 0.04 -0.11 -0.03 0.27 0.10 -0.04 -0.14 0.10 -0.04 -0.07 0.08 -0.07 -0.04 -0.03 0.03 -0.02 -0.02 0.02 0.00 -0.02 0.00 -0.08 0.01 -0.03 -0.02 -0.10 0.04 -0.02 -0.03 -0.04 -0.15 0.03 -0.10 0.41 0.35 0.00 -0.03 -0.01 -0.02 0.19 -0.03 -0.11 0.08 -0.12 0.15 -0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.03 -0.01 0.03 0.00 -0.00 0.03 -0.01 0.03 -0.02 -0.01 0.05 -0.02 0.01 0.04 -0.10 -0.04 0.09 -0.05 -0.04 0.03 0.00 0.01 -0.06 -0.06 0.07 0.16 -0.27 -0.00 -0.01 -0.00 -0.02 -0.04 0.03 0.06 0.56 0.51 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.12 -0.03 -0.00 0.02 0.03 0.02 -0.38 -0.26 0.18 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.03 0.01 -0.00 0.01 0.03 0.02 0.05 -0.01 0.02 0.07 -0.01 0.07 0.07 -0.05 0.11 -0.20 0.12 0.00 -0.08 0.06 0.04 -0.01 -0.02 0.07 -0.05 -0.08 -0.02 -0.04 0.01 0.00 -0.02 -0.06 -0.08 0.42 0.24 0.02 -0.02 -0.01 0.02 0.03 -0.02 -0.21 0.10 0.06 -0.07 -0.06 0.02 0.58 0.40 -0.24 -0.00 0.01 0.00 0.01 -0.02 -0.04 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 0.06 -0.04 0.01 0.02 0.05 -0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.04 -0.00 -0.02 -0.26 -0.11 -0.05 0.23 -0.13 -0.10 -0.13 0.20 -0.04 0.29 0.02 0.25 0.25 0.09 0.15 0.24 -0.02 0.21 -0.03 0.05 -0.05 -0.01 0.05 -0.02 -0.07 0.05 -0.06 -0.03 0.02 -0.12 -0.10 -0.08 0.00 -0.07 -0.02 -0.02 -0.12 0.28 0.11 -0.10 -0.02 -0.07 0.01 -0.02 0.01 0.09 -0.05 -0.02 0.04 0.04 0.01 -0.24 -0.16 0.14 -0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 -0.03 -0.10 -0.01 0.01 0.02 0.11 -0.10 0.11 -0.04 -0.09 -0.18 0.02 0.02 0.01 0.07 -0.02 -0.00 -0.06 0.17 0.05 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 -0.02 0.02 -0.02 -0.07 -0.01 -0.02 -0.04 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.03 -0.03 -0.02 0.02 -0.02 -0.00 0.03 -0.02 0.03 0.02 -0.01 0.03 0.03 0.03 0.10 0.01 0.01 -0.01 -0.03 -0.04 -0.02 -0.02 -0.00 0.01 0.08 -0.07 -0.01 0.01 0.07 -0.06 0.02 -0.03 -0.04 -0.44 0.32 -0.35 0.02 0.24 0.65 0.01 -0.01 0.00 -0.15 0.15 0.04 -0.03 0.03 -0.05 0.02 0.06 -0.02 -0.02 0.02 -0.16 -0.07 -0.19 0.05 0.08 0.01 0.14 0.03 0.24 -0.06 0.09 0.29 -0.08 -0.01 0.28 -0.07 -0.01 0.13 -0.05 -0.01 0.06 -0.07 0.03 -0.04 0.06 -0.07 -0.13 0.32 -0.06 -0.06 -0.00 -0.08 -0.12 0.02 -0.09 -0.44 -0.38 0.01 -0.01 -0.05 0.02 -0.02 0.02 0.15 -0.07 -0.04 0.00 0.02 -0.04 -0.21 -0.11 0.08 0.00 -0.00 0.00 0.00 0.01 0.03 -0.00 0.01 0.03 0.01 -0.00 -0.01 -0.10 0.02 -0.04 -0.01 0.03 0.11 -0.01 0.00 0.01 -0.03 0.05 0.01 -0.04 0.05 0.02 0.00 -0.02 0.00 0.01 -0.02 0.02 0.00 0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.02 0.08 0.02 -0.02 -0.08 0.42 -0.17 -0.12 0.22 -0.24 0.03 0.00 -0.00 -0.02 -0.16 0.16 -0.00 0.00 -0.01 -0.04 -0.05 0.09 -0.26 0.20 -0.06 -0.01 0.01 -0.02 0.01 -0.03 0.02 0.25 -0.21 -0.25 -0.02 -0.02 -0.01 0.16 0.33 0.27 0.00 -0.01 -0.00 -0.00 0.05 0.14 -0.03 0.10 0.15 0.01 0.01 -0.00 -0.18 -0.09 0.02 -0.01 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 0.05 0.00 -0.04 0.04 -0.03 0.00 -0.06 0.02 0.07 0.01 -0.01 -0.02 -0.04 0.01 -0.00 -0.11 -0.02 -0.09 -0.07 0.08 -0.02 0.12 -0.05 -0.15 0.07 -0.12 -0.04 0.02 0.00 0.13 0.10 -0.40 0.02 0.01 -0.02 0.02 0.06 0.07 0.45 -0.21 0.18 -0.13 -0.07 0.06 -0.00 -0.01 0.00 0.06 -0.06 -0.08 -0.01 -0.03 0.01 0.17 0.24 0.17 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.05 0.07 0.21 0.00 0.00 -0.00 -0.04 -0.03 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.00 -0.02 0.05 0.00 -0.23 0.36 0.05 0.06 0.01 -0.00 -0.04 -0.03 0.02 -0.03 0.00 0.07 0.03 0.07 -0.01 -0.00 -0.06 -0.07 -0.01 -0.09 -0.11 0.05 -0.06 -0.07 0.02 -0.07 0.04 0.09 -0.04 0.06 0.03 -0.01 -0.01 -0.09 -0.06 0.29 0.02 -0.01 -0.02 0.03 0.04 0.04 -0.35 0.22 -0.11 -0.14 -0.14 0.14 -0.01 0.00 -0.00 -0.05 0.03 0.04 0.01 0.01 -0.01 -0.09 -0.13 -0.10 0.00 0.01 -0.00 -0.11 0.02 -0.12 -0.04 -0.13 0.09 0.01 -0.00 0.00 0.06 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.08 0.11 0.02 -0.37 0.57 0.06 0.01 -0.02 0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.04 0.00 0.02 0.02 -0.01 0.03 -0.17 0.08 -0.17 0.03 -0.12 -0.00 0.01 0.01 0.02 -0.05 -0.02 -0.01 0.00 0.01 -0.02 -0.07 -0.11 0.01 -0.04 -0.02 0.13 -0.01 0.04 -0.01 0.01 -0.00 -0.06 0.09 0.13 0.02 -0.01 -0.02 -0.07 0.04 0.21 0.01 0.01 -0.01 -0.31 0.06 -0.30 -0.18 -0.12 0.66 0.02 -0.01 0.00 0.13 0.09 -0.04 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.15 0.13 0.05 0.10 -0.18 -0.09 0.11 -0.05 0.12 -0.05 -0.23 -0.06 0.11 0.05 0.24 -0.02 0.14 -0.13 -0.12 0.08 -0.14 -0.07 0.09 -0.08 -0.15 0.09 -0.20 -0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.02 -0.00 0.03 0.05 0.11 -0.17 -0.00 0.01 0.01 -0.02 -0.04 0.00 0.33 -0.30 0.04 0.08 0.08 -0.07 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.07 0.05 -0.02 -0.02 -0.01 -0.00 0.21 -0.06 0.19 0.06 0.25 -0.18 -0.01 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.00 0.13 -0.13 -0.03 0.24 -0.34 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.03 -0.04 -0.00 -0.01 0.00 0.02 0.03 0.03 -0.02 -0.03 0.04 -0.02 -0.02 0.05 -0.02 -0.00 0.04 -0.32 0.11 -0.27 0.03 -0.18 0.00 0.01 0.01 0.02 -0.10 0.01 0.00 -0.01 0.01 0.04 0.08 -0.01 -0.06 0.02 -0.04 -0.06 0.02 -0.04 -0.01 0.02 -0.01 -0.15 0.16 0.20 0.03 -0.01 -0.03 -0.11 0.06 0.32 -0.01 -0.02 -0.00 0.33 -0.11 0.23 0.04 0.51 0.05 -0.02 0.00 -0.00 0.05 0.05 -0.02 -0.03 -0.01 -0.01 -0.00 0.01 -0.00 0.19 -0.17 -0.05 0.00 0.02 0.08 -0.09 0.02 0.13 0.08 0.02 -0.10 0.15 -0.00 0.01 -0.06 -0.11 -0.09 -0.13 0.10 0.13 -0.15 0.07 0.11 -0.07 0.15 0.05 0.04 -0.20 0.09 -0.13 0.03 -0.11 0.04 -0.02 -0.00 -0.03 -0.11 0.18 0.04 -0.01 -0.02 0.03 -0.00 0.03 -0.23 0.16 -0.06 -0.04 -0.05 0.03 -0.01 0.02 -0.01 -0.10 0.11 0.13 0.02 -0.01 -0.03 -0.10 0.01 0.18 -0.01 -0.01 -0.00 0.09 -0.04 0.06 -0.01 0.18 0.06 -0.01 -0.00 -0.00 0.09 0.03 -0.00 0.05 0.02 -0.05 -0.01 -0.03 0.00 -0.01 0.04 -0.01 -0.36 0.55 0.09 -0.01 -0.10 -0.04 0.10 -0.11 0.07 -0.03 0.09 -0.05 -0.13 -0.03 0.05 0.11 0.12 -0.06 0.15 0.18 -0.03 0.03 0.11 -0.11 0.01 0.06 -0.01 0.00 -0.03 0.04 -0.04 0.01 0.02 0.06 0.09 -0.22 0.00 -0.03 -0.02 0.01 0.03 0.09 0.33 -0.30 0.04 -0.16 -0.04 -0.02 0.00 -0.01 -0.00 0.04 -0.02 -0.02 -0.01 -0.00 0.01 0.05 0.02 -0.05 0.01 0.00 -0.00 -0.03 -0.00 -0.05 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 -0.02 0.01 0.00 -0.02 0.01 0.00 0.02 0.00 -0.37 0.59 0.09 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.02 -0.00 -0.00 0.03 0.05 0.01 0.02 -0.07 0.07 0.01 -0.00 -0.00 -0.02 0.01 0.04 0.01 -0.01 0.01 0.05 0.20 0.28 -0.04 0.03 -0.01 -0.26 0.17 -0.28 -0.00 -0.01 -0.01 0.04 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.04 -0.11 -0.00 0.01 -0.01 -0.10 -0.03 -0.21 -0.07 -0.06 0.23 0.00 0.02 -0.00 -0.07 0.12 -0.08 -0.36 -0.21 0.23 0.01 0.01 -0.00 0.37 -0.36 -0.10 0.05 -0.02 0.15 -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 0.00 0.00 -0.01 -0.01 -0.00 -0.03 0.11 -0.06 0.09 -0.23 0.25 -0.00 -0.01 -0.00 -0.04 0.07 0.05 -0.00 0.00 -0.00 -0.01 -0.05 -0.05 -0.02 0.00 -0.01 0.05 -0.04 0.06 0.01 -0.00 0.00 0.01 -0.06 -0.10 0.00 0.02 0.03 0.06 -0.17 -0.39 -0.01 -0.02 -0.05 0.13 -0.03 0.13 -0.10 0.53 0.51 -0.00 0.00 0.00 -0.13 -0.14 0.07 0.08 0.05 -0.06 -0.00 -0.00 -0.00 -0.04 0.04 0.01 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.05 0.02 -0.04 0.04 0.01 0.02 0.02 0.24 -0.02 -0.13 -0.15 0.08 -0.00 0.00 0.00 0.02 -0.07 -0.02 0.00 0.02 -0.01 -0.09 -0.18 0.10 -0.01 -0.00 -0.01 0.05 -0.06 0.09 -0.03 -0.02 -0.01 0.45 0.02 0.23 -0.01 0.01 -0.00 0.08 0.06 -0.08 -0.01 -0.00 0.02 0.18 -0.26 -0.30 0.03 0.14 -0.06 -0.02 -0.01 0.01 0.45 0.32 -0.11 0.05 0.03 -0.05 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 -0.00 -0.03 0.02 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.06 -0.30 -0.38 0.01 -0.01 0.00 0.30 -0.27 0.45 0.00 0.01 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.05 0.03 -0.01 -0.01 -0.08 0.01 0.00 0.01 0.00 -0.13 -0.03 0.00 -0.20 -0.13 0.10 -0.02 0.01 -0.02 0.36 -0.32 -0.13 -0.03 0.08 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 -0.03 0.03 0.01 0.01 -0.04 -0.12 -0.03 0.05 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.08 -0.11 0.20 0.00 -0.01 -0.00 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.47 0.25 0.57 -0.02 -0.01 -0.01 0.04 0.01 -0.07 0.01 0.00 -0.02 -0.14 0.24 0.32 -0.01 -0.08 0.03 0.01 -0.00 -0.00 -0.22 -0.21 0.08 -0.01 -0.04 -0.05 0.00 -0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.00 -0.06 0.19 -0.05 0.12 0.00 0.18 -0.17 -0.14 0.02 0.15 -0.05 -0.15 0.16 -0.07 -0.28 0.11 -0.07 -0.12 0.03 -0.02 0.03 0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.04 0.01 -0.00 -0.03 -0.01 0.08 0.25 0.03 -0.04 -0.01 -0.43 -0.38 0.41 0.00 0.00 -0.00 -0.06 -0.00 -0.03 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.00 -0.04 0.01 0.02 0.16 -0.24 -0.06 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 0.02 0.03 0.03 -0.05 -0.02 -0.15 -0.05 -0.09 0.04 0.00 0.06 0.34 0.28 -0.12 0.00 -0.02 -0.01 -0.15 0.39 0.17 0.01 0.01 -0.02 -0.02 0.00 0.10 0.05 -0.00 0.03 -0.15 -0.16 0.18 -0.01 -0.00 0.01 -0.02 -0.02 -0.03 -0.01 -0.03 -0.00 0.04 0.02 -0.01 -0.01 -0.01 -0.01 -0.06 0.18 0.35 -0.03 0.06 0.10 -0.01 -0.02 -0.01 0.36 0.32 -0.15 -0.04 -0.01 0.08 0.00 0.01 -0.00 0.01 -0.02 0.00 0.05 -0.07 -0.01 0.00 0.01 0.01 0.01 -0.05 0.01 -0.02 -0.00 -0.04 0.03 0.02 -0.00 -0.02 0.03 0.05 -0.11 0.00 -0.18 0.05 0.07 0.07 0.05 -0.06 0.04 -0.13 -0.10 0.04 0.00 0.00 0.00 0.07 -0.19 -0.08 0.02 0.01 -0.04 -0.11 -0.10 0.47 -0.02 0.01 -0.01 -0.39 -0.36 0.39 0.01 0.01 -0.01 -0.19 -0.01 -0.11 0.01 0.01 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 0.02 -0.06 -0.11 0.01 -0.03 -0.04 0.00 0.01 0.00 -0.14 -0.12 0.05 0.01 0.00 -0.02 0.01 0.02 -0.00 -0.04 0.01 0.02 0.13 -0.19 -0.06 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.17 -0.14 0.08 -0.24 -0.09 -0.14 -0.07 0.01 -0.07 -0.12 -0.05 -0.02 0.01 -0.01 -0.01 -0.15 0.36 0.20 -0.00 -0.01 -0.00 0.19 0.36 -0.27 -0.00 0.02 0.01 -0.21 -0.16 0.16 -0.01 -0.01 -0.00 0.19 0.05 0.17 0.00 -0.01 -0.01 0.06 0.09 0.07 -0.00 0.00 0.01 0.08 -0.18 -0.29 0.02 0.02 -0.04 0.01 0.01 0.01 -0.20 -0.18 0.09 0.03 0.01 -0.05 0.00 0.01 -0.00 -0.03 0.02 0.01 0.05 -0.08 -0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.02 0.01 -0.08 0.08 -0.05 -0.06 -0.07 -0.12 0.04 -0.10 0.05 0.01 0.06 -0.07 -0.00 -0.02 -0.01 -0.18 0.46 0.20 0.00 0.02 -0.01 -0.24 -0.43 0.36 0.06 -0.03 0.03 0.20 0.14 -0.13 0.01 0.02 -0.01 -0.12 0.02 -0.04 0.01 -0.02 -0.01 0.04 0.07 0.08 -0.00 0.00 0.01 0.08 -0.17 -0.26 0.01 0.04 -0.02 0.00 0.01 0.01 -0.17 -0.15 0.07 0.02 0.00 -0.05 -0.00 -0.01 0.00 0.02 -0.00 -0.01 -0.04 0.06 0.02 -0.02 0.03 0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.04 0.15 0.08 0.14 -0.01 -0.09 0.01 0.62 0.48 -0.16 -0.01 0.01 -0.00 0.07 -0.18 -0.11 0.00 -0.01 0.00 0.03 0.06 -0.04 0.02 -0.00 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.07 0.05 0.10 -0.02 -0.01 0.01 -0.04 -0.05 -0.02 -0.02 -0.01 0.01 0.12 -0.24 -0.31 -0.01 0.15 0.07 0.00 0.01 0.01 -0.11 -0.10 0.05 0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.13 0.19 0.68 0.02 -0.03 -0.03 -0.07 -0.01 -0.17 0.03 0.00 -0.03 0.18 -0.08 -0.19 0.11 -0.12 0.01 0.17 0.02 -0.16 0.01 0.02 0.01 -0.24 -0.18 0.05 -0.02 0.03 -0.00 -0.10 0.24 0.07 -0.04 -0.02 0.01 -0.12 -0.17 0.11 0.03 -0.02 -0.01 0.08 0.04 -0.05 0.00 0.00 -0.00 -0.05 -0.02 -0.05 0.01 0.00 -0.00 0.02 0.03 0.02 -0.00 0.00 -0.01 -0.06 0.09 0.11 0.02 -0.06 -0.03 0.00 -0.00 -0.00 0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.45 -0.40 0.24 -0.09 0.18 -0.05 -0.08 0.01 -0.11 -0.05 0.00 -0.01 -0.07 0.04 0.06 -0.07 0.09 0.04 -0.11 -0.10 -0.54 -0.01 -0.01 -0.00 0.16 0.12 -0.03 0.00 0.01 0.02 0.13 -0.27 -0.15 0.01 0.00 -0.01 0.05 0.07 -0.05 -0.01 -0.04 -0.03 -0.04 -0.03 0.04 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 -0.02 -0.01 -0.00 0.00 0.02 -0.04 -0.05 0.01 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.05 0.02 -0.02 -0.04 0.04 0.01 0.28 0.23 -0.01 -0.00 -0.04 0.01 -0.03 -0.01 -0.03 -0.11 -0.09 0.01 -0.03 -0.01 0.02 -0.27 0.02 -0.56 0.27 0.17 0.46 -0.01 0.02 -0.01 -0.08 -0.06 0.01 -0.01 -0.02 -0.02 -0.11 0.24 0.12 0.01 -0.00 0.03 0.08 0.10 -0.14 0.04 -0.01 0.03 0.01 0.08 -0.09 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.02 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.01 -0.08 -0.14 0.02 -0.01 0.03 -0.01 0.01 0.01 0.01 0.04 0.04 -0.01 -0.00 -0.01 -0.00 -0.35 0.23 -0.29 0.53 0.27 0.32 -0.01 0.02 -0.01 -0.08 -0.06 0.01 -0.02 -0.02 -0.02 -0.14 0.32 0.13 0.01 -0.02 0.01 0.12 0.18 -0.15 0.09 -0.06 0.03 -0.09 -0.03 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.03 0.03 0.02 0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.05 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.03 0.00 -0.05 0.33 -0.01 0.67 0.15 0.15 0.57 0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.01 -0.02 -0.06 0.11 0.08 -0.01 0.01 -0.03 -0.06 -0.07 0.12 0.01 0.02 0.03 -0.01 -0.08 0.09 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.08 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.04 -0.01 0.26 -0.38 -0.49 -0.43 -0.05 0.55 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.06 0.03 -0.00 0.01 0.01 -0.04 -0.10 -0.01 -0.03 0.07 0.02 0.05 0.10 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.02 -0.30 0.09 -0.18 0.13 -0.16 0.00 -0.01 0.01 0.04 0.08 -0.10 0.01 0.00 0.00 -0.02 -0.06 -0.05 -0.09 0.00 -0.07 -0.08 0.01 -0.03 -0.02 0.03 0.01 0.28 -0.15 -0.21 0.01 -0.00 0.02 0.04 -0.09 -0.20 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.01 -0.03 0.25 -0.27 0.22 -0.00 0.14 0.35 0.01 0.01 -0.03 -0.28 -0.17 0.14 0.07 0.00 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 -0.01 0.01 -0.00 -0.02 -0.00 -0.02 -0.01 0.13 -0.04 0.31 -0.26 0.31 -0.01 0.01 -0.02 -0.08 -0.18 0.22 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.20 -0.00 0.14 0.04 -0.00 0.00 0.01 -0.01 -0.00 -0.12 0.07 0.10 -0.02 0.01 -0.04 -0.05 0.17 0.35 -0.00 0.00 -0.01 0.07 -0.02 0.04 -0.02 -0.05 0.05 -0.01 0.00 -0.01 0.09 -0.10 0.08 0.01 0.05 0.11 0.01 0.01 -0.04 -0.31 -0.19 0.16 0.07 0.01 0.41 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.20 -0.06 -0.15 0.15 -0.16 0.00 -0.01 0.01 0.05 0.11 -0.14 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.12 0.00 -0.09 -0.03 0.01 -0.02 0.01 -0.02 -0.00 -0.19 0.10 0.14 0.01 -0.00 0.02 0.02 -0.09 -0.17 0.00 -0.01 0.01 -0.07 0.03 -0.03 0.02 0.06 -0.04 0.02 -0.01 0.04 -0.25 0.27 -0.22 0.01 -0.13 -0.36 0.01 0.01 -0.04 -0.35 -0.20 0.17 0.08 0.00 0.43 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.00 0.03 -0.02 0.37 -0.12 -0.06 0.10 -0.10 0.01 -0.01 0.02 0.06 0.14 -0.18 -0.02 -0.01 -0.02 0.06 0.25 0.22 -0.16 0.00 -0.11 0.33 -0.04 0.10 0.02 -0.03 -0.01 -0.34 0.20 0.30 0.01 -0.01 0.01 0.00 -0.05 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.21 -0.24 0.18 -0.01 0.11 0.30 -0.00 -0.00 0.00 0.04 0.00 -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 -0.02 0.01 -0.00 -0.02 -0.00 -0.04 -0.00 0.05 -0.02 -0.23 0.19 -0.22 -0.02 0.02 -0.04 -0.16 -0.35 0.48 -0.01 -0.00 -0.01 0.02 0.08 0.06 0.40 -0.01 0.29 0.10 -0.01 0.03 0.00 -0.00 -0.00 -0.05 0.03 0.05 0.01 -0.00 0.03 0.02 -0.14 -0.26 0.01 -0.02 0.01 -0.22 0.08 -0.09 0.05 0.18 -0.11 0.00 0.00 -0.00 0.02 -0.03 0.02 -0.01 0.01 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 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.13 0.12 -0.13 -0.00 0.01 -0.01 -0.04 -0.09 0.13 -0.01 -0.00 -0.01 0.02 0.09 0.07 0.10 -0.00 0.07 0.11 -0.01 0.03 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.02 0.02 -0.08 -0.15 -0.03 0.05 -0.03 0.60 -0.24 0.23 -0.14 -0.54 0.26 -0.00 -0.00 0.01 -0.04 0.04 -0.03 0.02 -0.01 -0.07 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.05 -0.02 -0.01 0.02 0.02 -0.26 0.08 0.05 -0.07 0.07 0.00 -0.00 0.00 0.01 0.02 -0.04 -0.04 -0.02 -0.03 0.09 0.45 0.37 -0.03 0.00 -0.02 0.56 -0.07 0.17 -0.02 0.02 0.01 0.24 -0.13 -0.19 -0.00 0.00 -0.01 -0.00 0.04 0.06 0.00 -0.01 0.00 -0.09 0.04 -0.03 0.02 0.08 -0.03 0.01 -0.00 0.01 -0.11 0.12 -0.09 -0.00 -0.06 -0.14 -0.00 0.00 -0.01 -0.04 -0.05 0.02 0.00 0.02 0.09 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.02 -0.03 -0.42 0.60 0.13 -0.54 -0.23 0.30 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.04 -0.01 0.01 -0.01 -0.00 0.04 0.05 -0.04 -0.04 0.04 -0.00 -0.07 -0.04 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 0.03 0.68 0.63 -0.29 -0.06 0.20 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.06 0.01 0.02 -0.00 0.01 -0.01 0.01 0.04 0.04 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 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.05 0.00 -0.18 -0.15 0.10 -0.38 0.88 -0.11 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.01 -0.00 -0.01 -0.26 0.57 0.70 -0.01 -0.00 -0.01 0.23 0.04 0.10 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.11 0.05 0.02 -0.03 -0.05 0.05 -0.05 0.02 -0.00 -0.01 0.01 0.07 0.12 -0.06 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 0.07 -0.01 -0.02 0.00 0.02 0.06 -0.12 -0.15 -0.05 -0.01 -0.03 0.83 0.15 0.36 0.00 -0.00 0.00 -0.07 0.03 -0.01 -0.05 -0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.04 0.25 -0.13 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.04 -0.06 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 0.01 -0.00 0.01 -0.00 0.06 -0.01 -0.05 0.03 -0.07 -0.08 -0.01 -0.00 -0.01 0.18 0.03 0.08 -0.04 0.01 -0.01 0.70 -0.28 0.12 -0.01 -0.01 0.01 -0.03 0.16 0.11 0.00 0.03 -0.01 -0.08 -0.47 0.25 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.07 -0.12 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.03 0.06 -0.14 -0.16 -0.01 -0.00 -0.00 0.10 0.02 0.05 0.00 -0.00 0.00 -0.06 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.04 -0.24 0.13 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.04 0.02 0.42 0.69 -0.30 -0.07 -0.01 -0.01 -0.00 0.01 0.02 0.06 -0.18 -0.27 -0.03 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.01 0.00 -0.01 0.00 -0.04 -0.00 0.05 -0.02 0.03 0.04 0.01 0.00 0.00 -0.12 -0.02 -0.05 -0.02 -0.01 -0.02 0.43 -0.18 0.07 0.01 0.01 -0.01 -0.05 0.31 0.22 -0.00 -0.04 0.02 0.10 0.57 -0.31 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.17 0.28 -0.13 -0.04 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 0.10 0.16 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 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 0.02 0.00 0.01 0.03 -0.05 -0.03 -0.31 0.12 -0.06 -0.00 -0.00 0.00 -0.09 0.72 0.53 0.00 0.01 -0.00 -0.02 -0.13 0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.10 0.04 0.01 0.00 0.00 -0.00 0.01 0.01 0.03 -0.10 -0.15 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.03 -0.05 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 -0.01 -0.00 -0.20 0.08 -0.04 -0.00 -0.00 0.00 -0.01 0.06 0.05 0.00 0.01 -0.01 -0.04 -0.23 0.13 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.11 0.18 -0.08 -0.03 -0.00 -0.01 0.01 -0.03 -0.05 -0.16 0.49 0.74 0.06 -0.08 0.01 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.06 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 -0.06 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.02 -0.13 -0.06 -0.25 0.79 0.51 -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 0.00 0.00 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.06 0.00 -0.01 0.01 0.06 -0.03 0.96 -0.10 0.25 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.05 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 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.04 0.03 -0.04 -0.04 0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.52 -0.56 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 -0.05 0.05 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.02 -0.10 0.00 0.02 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.04 -0.04 0.02 -0.63 0.66 -0.37 -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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.02 -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 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.02 -0.04 0.31 -0.37 0.13 -0.03 -0.02 -0.04 0.32 0.12 0.74 0.20 0.13 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.70 -0.13 -0.66 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.04 0.00 0.04 -0.00 0.08 -0.03 -0.01 0.01 -0.00 0.09 -0.09 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 -0.13 -0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.04 0.01 -0.00 0.03 0.08 -0.54 0.63 -0.22 -0.02 -0.01 -0.03 0.20 0.07 0.43 0.11 0.07 -0.03 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 2802.06667 3933.79707 5005.54269 0.9999 -0.01379 0.00238 0.01377 0.99989 0.00459 -0.00244 -0.00456 0.99999 asymmetric 1 0.03091 0.02202 0.01730 0.64408 0.45878 0.36055 550908.0 50.96 52.56 75.32 81.40 98.64 124.87 127.57 132.34 158.71 188.96 208.99 227.77 269.71 275.51 290.47 296.70 309.21 341.31 346.84 354.74 375.90 383.20 401.21 454.33 502.43 513.31 526.99 542.87 627.51 665.76 686.68 688.44 717.74 724.97 743.82 753.70 786.88 856.86 869.64 913.20 980.29 1065.44 1073.25 1087.29 1135.10 1186.46 1329.23 1352.08 1405.52 1482.41 1506.43 1617.85 1931.82 2294.09 2300.74 2309.07 2322.32 2336.70 2352.21 2355.21 2518.42 3319.13 3858.78 4660.33 4818.30 4916.11 4944.63 4966.57 5003.17 5079.06 5328.22 5355.61 5494.64 5511.23 5517.09 5520.67 5534.50 0.209830 0.232592 0.233536 0.158716 -936.349642 -936.326879 -936.325935 -936.400756 145.954 78.469 157.473 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.378 144.176 72.508 83.136 1 0.594 1.982 5.500 2 0.594 1.982 5.439 3 0.596 1.977 4.727 4 0.596 1.975 4.573 5 0.598 1.969 4.194 6 0.601 1.958 3.731 7 0.601 1.957 3.689 8 0.602 1.955 3.618 9 0.606 1.941 3.263 10 0.612 1.922 2.926 11 0.617 1.908 2.733 12 0.621 1.893 2.570 13 0.632 1.857 2.253 14 0.634 1.852 2.213 15 0.639 1.837 2.116 16 0.641 1.831 2.077 17 0.645 1.818 2.002 18 0.656 1.784 1.824 19 0.658 1.777 1.795 20 0.661 1.768 1.755 21 0.669 1.744 1.653 22 0.672 1.735 1.620 23 0.679 1.713 1.541 24 0.703 1.644 1.332 25 0.726 1.577 1.170 26 0.732 1.561 1.136 27 0.739 1.542 1.095 28 0.748 1.518 1.050 29 0.797 1.391 0.839 30 0.820 1.333 0.758 31 0.834 1.300 0.717 32 0.835 1.298 0.714 33 0.854 1.253 0.661 34 0.859 1.241 0.648 35 0.872 1.212 0.617 36 0.879 1.197 0.601 37 0.902 1.146 0.551 38 0.953 1.041 0.457 39 0.963 1.022 0.442 0.990562e-73 -73.004118 -168.098195 0.324181e+24 23.510788 54.135590 0.306856e-87 -87.513066 -201.506281 1 0.584329e+01 0.766657 1.765294 2 0.566486e+01 0.753189 1.734282 3 0.394788e+01 0.596364 1.373178 4 0.365124e+01 0.562440 1.295066 5 0.300894e+01 0.478414 1.101588 6 0.237028e+01 0.374800 0.863009 7 0.231937e+01 0.365370 0.841296 8 0.223456e+01 0.349193 0.804046 9 0.185656e+01 0.268710 0.618727 10 0.155174e+01 0.190819 0.439378 11 0.139783e+01 0.145454 0.334920 12 0.127771e+01 0.106432 0.245070 13 0.106863e+01 0.028826 0.066375 14 0.104461e+01 0.018952 0.043640 15 0.986930e+00 -0.005714 -0.013156 16 0.964605e+00 -0.015650 -0.036036 17 0.922339e+00 -0.035110 -0.080843 18 0.827614e+00 -0.082172 -0.189209 19 0.812986e+00 -0.089917 -0.207041 20 0.792865e+00 -0.100801 -0.232102 21 0.742962e+00 -0.129034 -0.297111 22 0.726965e+00 -0.138486 -0.318877 23 0.689878e+00 -0.161228 -0.371241 24 0.596800e+00 -0.224171 -0.516173 25 0.528608e+00 -0.276866 -0.637508 26 0.514860e+00 -0.288311 -0.663860 27 0.498312e+00 -0.302498 -0.696528 28 0.480086e+00 -0.318681 -0.733789 29 0.397578e+00 -0.400577 -0.922364 30 0.366750e+00 -0.435630 -1.003075 31 0.351247e+00 -0.454387 -1.046265 32 0.349980e+00 -0.455957 -1.049879 33 0.329793e+00 -0.481758 -1.109289 34 0.325047e+00 -0.488054 -1.123785 35 0.313087e+00 -0.504335 -1.161274 36 0.307045e+00 -0.512799 -1.180763 37 0.287795e+00 -0.540917 -1.245508 38 0.251876e+00 -0.598813 -1.378818 39 0.245917e+00 -0.609211 -1.402761 0.100425e+10 9.001840 20.727504 1 0.636464e+01 0.803774 1.850758 2 0.618688e+01 0.791472 1.822431 3 0.447941e+01 0.651221 1.499492 4 0.418531e+01 0.621728 1.431581 5 0.355020e+01 0.550253 1.267004 6 0.292244e+01 0.465746 1.072420 7 0.287265e+01 0.458283 1.055236 8 0.278982e+01 0.445576 1.025977 9 0.242271e+01 0.384302 0.884888 10 0.213031e+01 0.328442 0.756266 11 0.198456e+01 0.297665 0.685398 12 0.187206e+01 0.272319 0.627039 13 0.167982e+01 0.225262 0.518684 14 0.165810e+01 0.219611 0.505674 15 0.160636e+01 0.205843 0.473970 16 0.158649e+01 0.200438 0.461525 17 0.154915e+01 0.190093 0.437704 18 0.146693e+01 0.166408 0.383169 19 0.145444e+01 0.162694 0.374618 20 0.143736e+01 0.157564 0.362805 21 0.139554e+01 0.144742 0.333281 22 0.138231e+01 0.140607 0.323759 23 0.135202e+01 0.130982 0.301597 24 0.127857e+01 0.106724 0.245742 25 0.122762e+01 0.089063 0.205075 26 0.121769e+01 0.085537 0.196957 27 0.120591e+01 0.081316 0.187238 28 0.119317e+01 0.076702 0.176613 29 0.113880e+01 0.056448 0.129977 30 0.112009e+01 0.049251 0.113405 31 0.111104e+01 0.045731 0.105300 32 0.111032e+01 0.045447 0.104645 33 0.109897e+01 0.040985 0.094372 34 0.109637e+01 0.039957 0.092004 35 0.108994e+01 0.037401 0.086118 36 0.108675e+01 0.036130 0.083192 37 0.107691e+01 0.032180 0.074096 38 0.105986e+01 0.025248 0.058135 39 0.105720e+01 0.024158 0.055627 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.265899e+07 6.424716 14.793456 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7816 -3.3922 -0.5619 10.3683 -83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219 -5.1326 14.7652 -9.6326 -8.9582 -10.7778 1.0219 105.4628 -53.6853 -15.2815 25.3528 -40.0165 -43.6533 4.6763 -0.2753 45.7044 -12.7934 -1898.5222 -1162.8904 -695.8920 -196.9951 -149.1955 -11.2448 -10.6736 -80.4678 19.0183 -477.3831 -374.7535 -328.3666 -35.2867 -1.7342 -25.0613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5594716 1.753E-9 5.932E-5 0.2098298 0.2325923 -936.3268793 -936.3259351 -936.4007558 4.2380364,7.3265587,-11.5645951,-7.9329371,2.2568107,5.6221727 C01 [X(B1F3H16O8)] 0.3625432 3.9718592 -0.8560511 2.2992762 0.0638382 -0.0165458 0.0182299 2.4105404 0.0374451 0.0100635 0.0442447 2.3427776 -1.1249217 0.3084897 -0.083591 0.3013406 -0.8960073 0.1004112 -0.0553646 0.0933674 -0.6259265 -0.6100031 -0.0532657 0.0691962 -0.0443411 -0.7614068 0.2302759 0.0559643 0.2085818 -1.3540369 -1.1504726 -0.3204082 0.1242888 -0.2945755 -0.7648842 0.0543667 0.105095 0.0512382 -0.6157374 -1.5948542 0.0049718 -0.1240267 -0.0076943 -1.5400459 -0.2337068 -0.1270848 -0.2219439 -0.8756019 1.6014072 0.5694262 0.0934986 0.5560826 0.5670209 0.0252297 0.0696816 0.0151334 0.4127535 0.9731087 -0.6739282 0.0906957 -0.6560401 1.0234844 -0.1402856 0.1075675 -0.161733 0.4313042 0.3887532 0.067994 0.0054834 0.0148579 0.3085747 -0.0380302 -0.0130183 -0.0148926 0.4150599 0.5283085 -0.2165217 -0.1867069 -0.2244725 0.8380152 0.3592092 -0.1777287 0.3286707 0.5508369 -1.0531885 0.1821015 0.1449093 0.1581155 -1.1767232 0.1742894 0.1729441 0.1828797 -0.8072547 0.5613253 0.2265106 -0.2779902 0.2198859 0.6563382 -0.260551 -0.2729305 -0.2422595 0.6508453 -1.3134966 -0.0913754 -0.0344941 -0.1166932 -1.2843519 -0.034198 -0.0229497 -0.071526 -0.7965188 0.3698452 -0.0449072 0.0485716 -0.0098866 0.9646324 -0.226087 0.0373258 -0.1884474 0.4479493 0.3913099 -0.0226824 -0.0361257 -0.0024181 0.3970729 0.022207 -0.0813134 0.0030506 0.343916 0.5029918 -0.191317 -0.0926116 -0.2136331 0.7103758 0.2497342 -0.0870039 0.2366897 0.5005813 -1.0558508 -0.0209321 -0.043648 0.0265466 -0.9406543 0.0618932 -0.0294578 0.0346908 -1.0219356 0.9119023 0.0586088 0.2393915 0.0633379 0.3136403 -0.0003094 0.2480813 -0.001167 0.52063 -1.1596421 -0.03291 0.1201787 -0.0216167 -1.0837124 -0.101748 0.1323429 -0.1356841 -0.9144617 0.4018452 0.0171001 -0.0043923 0.0096706 0.3924681 -0.0038269 -0.0321975 0.052662 0.3093101 -1.1260136 -0.0449047 0.0977372 -0.0247907 -1.0416315 -0.189973 0.0843981 -0.1755134 -0.9341344 0.9338348 0.1449611 0.0896504 0.1726495 0.4122002 0.0594625 0.0752824 0.0555146 0.4260486 0.4045709 0.1138282 -0.0885458 0.0723184 0.5580779 -0.1160197 -0.0534051 -0.075122 0.4926559 -1.1253987 -0.0691662 0.0653065 -0.0555366 -0.8931286 -0.1685075 0.0680304 -0.1835192 -0.786872 0.4977265 -0.1035721 -0.1830425 -0.111022 0.583995 0.2532703 -0.1672634 0.2119719 0.5974914 0.41458 0.0436464 -0.0293976 0.0332345 0.3866129 -0.000106 -0.0490667 0.0564302 0.3230791 -0.8717828 0.1108155 0.15485 0.1344863 -0.9843822 -0.038534 0.159034 -0.0430694 -0.7135344 0.3975957 -0.0348973 -0.0573605 -0.032831 0.4170886 -0.0380831 -0.0178928 -0.0049068 0.3032844 0.6072431 0.0084959 -0.0852794 0.0347953 0.4267903 -0.0378283 -0.1391339 -0.0553414 0.3774906 109.7115893|-0.5325501|107.3405577|-1.5533703|-0.0030903|98.144896 -0.000191629 0.000093925 0.000092846 0.000110385 -0.000083993 0.000044017 -0.000012507 0.000009076 -0.000007272 0.000077292 0.000012842 0.000007853 0.000096721 -0.000040399 -0.000035629 0.000032891 -0.000004496 0.000023385 -0.000142626 0.000087398 -0.000017993 -0.000011021 -0.000055769 0.000080133 -0.000022391 0.000073689 0.000048880 0.000045822 0.000002124 0.000016267 0.000023977 0.000067659 -0.000004762 -0.000018925 -0.000005452 0.000026075 0.000027699 0.000111704 -0.000013843 0.000011917 -0.000026499 0.000019184 0.000003084 0.000038405 -0.000043363 0.000049537 0.000039694 -0.000143895 -0.000033201 0.000025095 -0.000035843 0.000015895 -0.000131786 -0.000018211 0.000002024 0.000006375 0.000017148 0.000041703 -0.000127289 -0.000044457 -0.000065619 -0.000005499 0.000029576 0.000004467 0.000034617 -0.000003451 0.000024475 0.000016856 0.000006867 -0.000006860 -0.000118850 -0.000074267 -0.000006818 0.000002448 -0.000015280 0.000062097 -0.000112869 0.000048105 -0.000059186 0.000082893 0.000018071 -0.000059202 0.000008101 -0.000020144 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; 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/ CONF44 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 56 941.0602217668 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) -0.0301080282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409174 0.000000 1.416364 2.299906 0.000000 1.394000 2.312399 2.298234 0.000000 1.489751 2.340299 2.391379 2.342760 0.000000 2.158884 2.574644 2.791631 3.281391 1.043082 0.000000 2.136145 3.267759 2.685712 2.659809 1.023569 1.684787 0.000000 6.114281 6.574161 5.978736 7.230139 5.016826 4.224530 4.815168 0.000000 4.384701 5.386370 3.624353 5.212291 3.907991 3.771916 3.375638 3.683408 0.000000 3.494224 4.752368 3.694352 3.704375 2.560816 3.046608 1.537947 4.855908 3.076903 0.000000 3.866031 5.089492 3.751691 4.306561 2.979129 3.215002 2.040247 4.220589 2.190113 0.987709 0.000000 3.437015 3.439736 3.815304 4.680573 2.519341 1.476709 3.030310 3.392072 4.110265 4.133069 4.053886 0.000000 4.000514 4.222651 4.127723 5.233230 3.006650 2.029123 3.229915 2.435910 3.532434 4.013653 3.721886 0.982904 0.000000 3.629904 4.993738 3.720143 3.538782 3.045106 3.720236 2.077462 5.717022 3.413396 0.965960 1.557814 4.927548 4.857053 0.000000 3.422533 3.157545 3.626365 4.770304 2.915784 1.961708 3.567412 3.894202 4.342640 4.771315 4.644730 0.981519 1.578085 5.472531 0.000000 5.256226 5.735738 5.042967 6.409463 4.266534 3.484425 4.109874 0.964810 2.939523 4.292374 3.647219 2.749982 1.768687 5.116118 3.174246 0.000000 5.074016 5.780832 4.764926 6.105782 4.097132 3.516056 3.725821 1.565900 2.142394 3.620981 2.853916 3.188564 2.285754 4.383218 3.666086 0.983065 0.000000 4.778413 5.829706 4.260321 5.524485 4.022370 3.880533 3.336773 3.309527 0.991749 2.713422 1.734977 4.198473 3.539168 3.176945 4.632571 2.746288 1.790629 0.000000 5.641113 6.738151 5.033837 6.295692 4.938166 4.841509 4.190027 3.784791 1.568257 3.333113 2.358674 5.134581 4.424008 3.642025 5.556114 3.383496 2.417155 0.965356 0.000000 3.987223 4.754371 2.836298 4.945533 4.057832 3.912180 3.885902 4.612076 1.723034 4.132711 3.486051 4.214328 3.862371 4.325374 4.053854 3.717520 3.280892 2.704619 3.204240 0.000000 4.278751 4.808987 3.255414 5.415856 4.245036 3.860321 4.222905 4.120866 2.143513 4.634315 3.971718 3.815391 3.400990 4.986904 3.540490 3.228293 3.030210 3.018042 3.574247 0.982578 0.000000 3.057687 3.848369 1.866690 4.019729 3.320227 3.305830 3.269526 4.941109 2.171150 3.777891 3.340810 3.846793 3.713886 3.929530 3.659858 3.996891 3.616834 3.054132 3.709802 0.970322 1.550059 0.000000 5.288378 5.455649 4.557620 6.597429 5.034712 4.309559 5.191367 3.495591 3.414809 5.750090 5.091447 3.606052 3.075513 6.312374 3.194209 2.782260 3.120275 3.994109 4.549525 2.783604 1.808280 3.204583 0.000000 5.223730 5.485673 4.674301 6.519101 4.698026 3.903463 4.771718 2.522257 3.109278 5.237849 4.566593 3.094619 2.374570 5.902000 2.929785 1.820382 2.280053 3.470231 4.067889 2.990617 2.135070 3.385187 0.979423 0.000000 5.017206 4.944704 4.414707 6.380492 4.860920 4.079913 5.205551 3.920465 4.034168 6.001757 5.471976 3.268326 2.969428 6.581760 2.641982 3.195313 3.672488 4.620105 5.285648 3.241277 2.298045 3.406909 0.965428 1.541175 0.000000 3.645794 2.861571 3.644579 4.957911 3.868157 3.230765 4.683768 5.484710 5.338033 6.021510 5.929835 2.769320 3.341343 6.537694 1.822257 4.710305 5.153819 5.882542 6.767175 4.452293 3.922343 3.948532 3.612538 3.835385 2.769201 0.000000 3.975955 3.349561 3.621441 5.280859 4.355204 3.779609 5.066243 5.651223 5.177064 6.295480 6.092422 3.371888 3.742238 6.745312 2.420200 4.833517 5.221013 5.845307 6.662887 4.046161 3.467645 3.639804 3.181364 3.637973 2.341487 0.965479 0.000000 2.834071 1.922745 2.983976 4.077987 3.300659 2.888947 4.185380 5.883806 5.287360 5.604852 5.638729 2.889602 3.587853 6.030290 2.114392 5.056530 5.355778 5.837947 6.744284 4.400102 4.073681 3.717978 4.170739 4.357677 3.442944 0.970910 1.535001 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:-2.171,-.1011,.1462;-2.5998,1.2049,-.1642;-1.4278,-.0674,1.3515;-3.2546,-.9667,.2858;-1.3236,-.578,-.9824;-.5833,.0822,-1.3052;-.9143,-1.5077,-.8565;3.5927,-.1669,-1.8936;1.868,-1.5457,1.0547;-.2536,-2.89,-.7227;.6305,-2.7252,-.3143;.4257,1.0439,-1.7928;1.3265,.6865,-1.6291;-.7403,-3.4291,-.0858;.3165,1.8225,-1.2052;2.899,-.023,-1.2387;2.7573,-.8792,-.777;2.1408,-2.1533,.3198;2.7569,-2.7893,.7044;1.2966,-.3042,2.104;1.7574,.4829,1.7384;.3669,-.1932,1.8492;2.7239,1.7562,.8932;2.8802,1.2289,.0828;2.1191,2.4571,.6191;-.4576,3.1021,-.1639;-.0867,3.2363,.7173;-1.2621,2.5782,-.0187; 0.6440750 0.4587784 0.3605486 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= 1.46D-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 -936.559471563636 -936.559471564 1 9.335143331270e+02 -4.101492214304e+03 1.290376741939e+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. PT108.800S Fri May 5 15:14:35 2023 -24.65595 -24.65380 -24.64930 -19.16298 -19.13623 -19.13464 -19.13388 -19.13359 -19.12897 -19.12624 -19.12107 -6.87241 -1.21063 -1.16768 -1.16458 -1.06366 -1.03292 -1.02844 -1.02191 -1.01607 -1.01398 -1.00852 -1.00043 -0.59665 -0.58271 -0.55566 -0.55008 -0.54768 -0.54513 -0.53796 -0.53288 -0.52886 -0.52233 -0.50916 -0.50258 -0.44498 -0.43680 -0.43205 -0.42748 -0.42110 -0.40869 -0.40709 -0.40410 -0.39695 -0.39408 -0.38904 -0.38050 -0.37870 -0.37085 -0.33881 -0.33539 -0.33421 -0.33069 -0.32762 -0.32559 -0.32117 -0.00677 0.01742 0.02310 0.03599 0.05226 0.05956 0.07326 0.08276 0.10022 0.10665 0.10998 0.12252 0.12993 0.13682 0.14304 0.14687 0.14764 0.16343 0.16415 0.16972 0.17334 0.18060 0.18622 0.19500 0.19960 0.20546 0.21326 0.21434 0.21825 0.22099 0.22742 0.23155 0.23624 0.24623 0.24749 0.25217 0.25801 0.26581 0.26859 0.26964 0.27528 0.27898 0.28260 0.28422 0.29081 0.29404 0.29606 0.30276 0.30810 0.31503 0.32115 0.33047 0.34069 0.35365 0.36684 0.37816 0.38151 0.39167 0.40539 0.41203 0.44792 0.45419 0.46417 0.47714 0.49155 0.49357 0.50582 0.51096 0.52007 0.53115 0.54311 0.55133 0.55881 0.56339 0.57487 0.58312 0.59514 0.60280 0.60757 0.62638 0.63305 0.64816 0.65310 0.66804 0.68103 0.68946 0.70759 0.78533 0.93036 0.93968 0.94647 0.96186 0.97663 0.98125 0.98915 0.99478 1.00226 1.00961 1.02438 1.03872 1.04677 1.06010 1.06693 1.07208 1.08308 1.08654 1.09463 1.09905 1.11312 1.11897 1.12689 1.14933 1.16514 1.17881 1.23566 1.24933 1.25727 1.28194 1.28703 1.29139 1.30341 1.30660 1.31710 1.32967 1.33584 1.34394 1.34765 1.36197 1.37086 1.37439 1.38285 1.40054 1.40583 1.41098 1.41805 1.42773 1.43506 1.44194 1.46348 1.46889 1.47913 1.48770 1.49790 1.51179 1.52801 1.55020 1.56905 1.57382 1.60257 1.61609 1.62628 1.63993 1.65704 1.66545 1.67917 1.69850 1.70888 1.73371 1.74158 1.76788 1.78656 1.79582 1.83172 1.86218 1.88443 1.96548 1.97978 2.01201 2.02946 2.04091 2.04546 2.05894 2.08518 2.11371 2.18185 2.20377 2.24476 2.26910 2.28167 2.29921 2.33381 2.34649 2.36987 2.39380 2.40143 2.41397 2.44433 2.48547 2.54841 2.56526 2.58467 2.62665 2.67232 2.67627 2.69732 2.72056 2.73417 2.75273 2.77803 2.78405 2.83186 2.84773 2.86985 2.91504 3.07547 3.08923 3.09416 3.09731 3.10432 3.11615 3.12438 3.14270 3.15398 3.15958 3.17118 3.18372 3.20359 3.22472 3.23361 3.27152 3.29022 3.30133 3.31148 3.32104 3.33319 3.33645 3.34861 3.46502 3.62742 3.67775 3.69096 3.69846 3.71583 3.73001 3.75987 3.77009 3.79302 3.80319 3.81069 3.81562 3.83064 3.83606 3.88136 3.89146 3.89906 3.90530 3.92200 3.92513 3.93258 3.94237 3.95499 3.96076 3.96863 4.08500 4.23779 4.24953 4.39057 4.64674 4.64981 4.99070 5.00195 5.00962 5.01422 5.03119 5.05149 5.06592 5.08813 5.34930 5.37238 5.38524 5.41625 5.45211 5.47097 5.48134 5.55723 5.62434 5.64163 5.65363 5.66173 5.68052 5.72303 5.73241 5.79731 6.30403 6.32382 6.33997 6.39808 6.42917 6.44398 6.45591 6.61528 6.65944 14.55546 49.87686 49.88497 49.89804 49.91680 49.92874 49.93122 49.95633 49.96796 66.81809 66.83650 66.84382 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 1.009336 -0.434867 -0.436215 -0.424202 -0.934867 0.602526 0.585706 0.365569 0.390762 -0.758404 0.439588 -0.817610 0.436679 0.327673 0.398602 -0.755913 0.390647 -0.728548 0.346766 -0.723625 0.394274 0.329996 -0.681967 0.376662 0.307613 -0.632805 0.309435 0.317187 -0.00000 9.7816 -3.3922 -0.5619 10.3683 -83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219 -5.1326 14.7652 -9.6326 -8.9582 -10.7778 1.0219 105.4627 -53.6853 -15.2815 25.3528 -40.0165 -43.6533 4.6763 -0.2753 45.7044 -12.7934 -1898.5223 -1162.8906 -695.8920 -196.9950 -149.1955 -11.2448 -10.6736 -80.4677 19.0183 -477.3831 -374.7536 -328.3666 -35.2868 -1.7342 -25.0613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5594716 RMSD=2.218e-09 Dipole=0.3625432,3.9718589,-0.8560501 Quadrupole=4.2380393,7.326557,-11.5645963,-7.9329369,2.2568129,5.6221741 PG=C01 [X(B1F3H16O8)] 0 -1.0536280243 -1.941975292 0.6469455107 0 0.0108657109 -2.8060499514 0.9725220253 0 -0.968901412 -1.6039422715 -0.7258774834 0 -2.2852915815 -2.5399321208 0.9090290488 0 -0.924486814 -0.7261848662 1.4981416072 0 0.0236233828 -0.2924759952 1.5298158655 0 -1.6225129696 0.0021619083 1.3250417899 0 1.5622271075 3.5810846893 0.8407008832 0 -0.9381090888 1.9693358853 -1.3314125212 0 -2.6292674175 1.1433482875 1.1027323075 0 -2.2136833429 1.7397543992 0.434033505 0 1.380895199 0.2832411881 1.6136814405 0 1.3827253803 1.1803520816 1.2120738892 0 -3.4308783445 0.8008914597 0.6865339897 0 1.9204375756 -0.2920116695 1.0294226424 0 1.2884651116 2.7580445181 0.4181884463 0 0.3727998148 2.8952025295 0.087791457 0 -1.2306261193 2.647964837 -0.6700030301 0 -1.6346771361 3.3655319774 -1.1737420111 0 -0.2566201941 0.6800948073 -2.2491686788 0 0.703706763 0.8265835277 -2.1016121326 0 -0.4729637731 -0.1129229184 -1.733567972 0 2.3946492876 1.3168186308 -1.6889887303 0 2.1433351884 1.8778409664 -0.9265159503 0 2.8395506377 0.5541633059 -1.2985132435 0 2.5578537032 -1.7716235083 0.1779128355 0 2.6501904633 -1.7217447789 -0.7818455432 0 1.7419447344 -2.277228264 0.3239369813 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; 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/ CONF44 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 56 941.0602217668 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) -0.0301080282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409174 0.000000 1.416364 2.299906 0.000000 1.394000 2.312399 2.298234 0.000000 1.489751 2.340299 2.391379 2.342760 0.000000 2.158884 2.574644 2.791631 3.281391 1.043082 0.000000 2.136145 3.267759 2.685712 2.659809 1.023569 1.684787 0.000000 6.114281 6.574161 5.978736 7.230139 5.016826 4.224530 4.815168 0.000000 4.384701 5.386370 3.624353 5.212291 3.907991 3.771916 3.375638 3.683408 0.000000 3.494224 4.752368 3.694352 3.704375 2.560816 3.046608 1.537947 4.855908 3.076903 0.000000 3.866031 5.089492 3.751691 4.306561 2.979129 3.215002 2.040247 4.220589 2.190113 0.987709 0.000000 3.437015 3.439736 3.815304 4.680573 2.519341 1.476709 3.030310 3.392072 4.110265 4.133069 4.053886 0.000000 4.000514 4.222651 4.127723 5.233230 3.006650 2.029123 3.229915 2.435910 3.532434 4.013653 3.721886 0.982904 0.000000 3.629904 4.993738 3.720143 3.538782 3.045106 3.720236 2.077462 5.717022 3.413396 0.965960 1.557814 4.927548 4.857053 0.000000 3.422533 3.157545 3.626365 4.770304 2.915784 1.961708 3.567412 3.894202 4.342640 4.771315 4.644730 0.981519 1.578085 5.472531 0.000000 5.256226 5.735738 5.042967 6.409463 4.266534 3.484425 4.109874 0.964810 2.939523 4.292374 3.647219 2.749982 1.768687 5.116118 3.174246 0.000000 5.074016 5.780832 4.764926 6.105782 4.097132 3.516056 3.725821 1.565900 2.142394 3.620981 2.853916 3.188564 2.285754 4.383218 3.666086 0.983065 0.000000 4.778413 5.829706 4.260321 5.524485 4.022370 3.880533 3.336773 3.309527 0.991749 2.713422 1.734977 4.198473 3.539168 3.176945 4.632571 2.746288 1.790629 0.000000 5.641113 6.738151 5.033837 6.295692 4.938166 4.841509 4.190027 3.784791 1.568257 3.333113 2.358674 5.134581 4.424008 3.642025 5.556114 3.383496 2.417155 0.965356 0.000000 3.987223 4.754371 2.836298 4.945533 4.057832 3.912180 3.885902 4.612076 1.723034 4.132711 3.486051 4.214328 3.862371 4.325374 4.053854 3.717520 3.280892 2.704619 3.204240 0.000000 4.278751 4.808987 3.255414 5.415856 4.245036 3.860321 4.222905 4.120866 2.143513 4.634315 3.971718 3.815391 3.400990 4.986904 3.540490 3.228293 3.030210 3.018042 3.574247 0.982578 0.000000 3.057687 3.848369 1.866690 4.019729 3.320227 3.305830 3.269526 4.941109 2.171150 3.777891 3.340810 3.846793 3.713886 3.929530 3.659858 3.996891 3.616834 3.054132 3.709802 0.970322 1.550059 0.000000 5.288378 5.455649 4.557620 6.597429 5.034712 4.309559 5.191367 3.495591 3.414809 5.750090 5.091447 3.606052 3.075513 6.312374 3.194209 2.782260 3.120275 3.994109 4.549525 2.783604 1.808280 3.204583 0.000000 5.223730 5.485673 4.674301 6.519101 4.698026 3.903463 4.771718 2.522257 3.109278 5.237849 4.566593 3.094619 2.374570 5.902000 2.929785 1.820382 2.280053 3.470231 4.067889 2.990617 2.135070 3.385187 0.979423 0.000000 5.017206 4.944704 4.414707 6.380492 4.860920 4.079913 5.205551 3.920465 4.034168 6.001757 5.471976 3.268326 2.969428 6.581760 2.641982 3.195313 3.672488 4.620105 5.285648 3.241277 2.298045 3.406909 0.965428 1.541175 0.000000 3.645794 2.861571 3.644579 4.957911 3.868157 3.230765 4.683768 5.484710 5.338033 6.021510 5.929835 2.769320 3.341343 6.537694 1.822257 4.710305 5.153819 5.882542 6.767175 4.452293 3.922343 3.948532 3.612538 3.835385 2.769201 0.000000 3.975955 3.349561 3.621441 5.280859 4.355204 3.779609 5.066243 5.651223 5.177064 6.295480 6.092422 3.371888 3.742238 6.745312 2.420200 4.833517 5.221013 5.845307 6.662887 4.046161 3.467645 3.639804 3.181364 3.637973 2.341487 0.965479 0.000000 2.834071 1.922745 2.983976 4.077987 3.300659 2.888947 4.185380 5.883806 5.287360 5.604852 5.638729 2.889602 3.587853 6.030290 2.114392 5.056530 5.355778 5.837947 6.744284 4.400102 4.073681 3.717978 4.170739 4.357677 3.442944 0.970910 1.535001 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:-2.171,-.1011,.1462;-2.5998,1.2049,-.1642;-1.4278,-.0674,1.3515;-3.2546,-.9667,.2858;-1.3236,-.578,-.9824;-.5833,.0822,-1.3052;-.9143,-1.5077,-.8565;3.5927,-.1669,-1.8936;1.868,-1.5457,1.0547;-.2536,-2.89,-.7227;.6305,-2.7252,-.3143;.4257,1.0439,-1.7928;1.3265,.6865,-1.6291;-.7403,-3.4291,-.0858;.3165,1.8225,-1.2052;2.899,-.023,-1.2387;2.7573,-.8792,-.777;2.1408,-2.1533,.3198;2.7569,-2.7893,.7044;1.2966,-.3042,2.104;1.7574,.4829,1.7384;.3669,-.1932,1.8492;2.7239,1.7562,.8932;2.8802,1.2289,.0828;2.1191,2.4571,.6191;-.4576,3.1021,-.1639;-.0867,3.2363,.7173;-1.2621,2.5782,-.0187; 0.6440750 0.4587784 0.3605486 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= 1.46D-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 -936.559471563636 -936.559471564 1 9.335143331270e+02 -4.101492214304e+03 1.290376741939e+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 7.7097 160.82 0.0520 0.000 55 57 -0.11570 56 57 0.66589 -936.276145978 2 Singlet-A 7.8118 158.71 0.0265 0.000 54 57 -0.28164 55 57 0.58867 56 57 0.15529 3 Singlet-A 7.8279 158.39 0.0535 0.000 52 57 0.10985 54 57 0.57390 54 58 0.16119 55 57 0.30702 4 Singlet-A 8.0033 154.92 0.0221 0.000 53 57 0.65279 53 59 0.16316 54 57 0.10457 5 Singlet-A 8.0678 153.68 0.0561 0.000 51 57 0.26063 52 57 0.58975 53 57 0.11874 54 57 -0.17103 6 Singlet-A 8.1267 152.56 0.0903 0.000 50 58 -0.10455 51 57 0.59479 51 58 -0.16105 52 57 -0.27540 7 Singlet-A 8.2124 150.97 0.0758 0.000 50 57 0.64987 51 58 -0.14136 52 57 0.10732 52 59 0.10243 8 Singlet-A 8.5536 144.95 0.0043 0.000 55 57 0.10859 56 58 0.67602 9 Singlet-A 8.6751 142.92 0.0049 0.000 55 57 -0.10680 55 58 0.66872 55 62 0.10319 10 Singlet-A 8.7161 142.25 0.0060 0.000 54 57 -0.15676 54 58 0.65236 11 Singlet-A 8.7571 141.58 0.0070 0.000 53 58 -0.15971 56 59 0.64219 12 Singlet-A 8.7952 140.97 0.0128 0.000 50 58 0.11577 51 57 0.16150 51 58 0.37792 53 57 0.11938 53 58 0.43081 53 59 -0.15442 56 59 0.19072 13 Singlet-A 8.8380 140.29 0.0141 0.000 50 57 0.15576 50 58 0.17444 51 57 0.10375 51 58 0.43563 53 58 -0.32186 53 59 0.23939 14 Singlet-A 8.8743 139.71 0.0077 0.000 52 58 -0.13343 53 58 0.11160 54 59 0.12027 55 57 -0.10520 55 59 0.63033 55 61 0.11865 15 Singlet-A 8.8911 139.45 0.0039 0.000 49 57 0.11271 50 58 0.14434 52 58 -0.41984 54 59 0.44637 55 59 -0.19713 16 Singlet-A 8.9136 139.10 0.0033 0.000 50 58 -0.14939 52 58 0.43623 53 58 0.16437 54 59 0.47336 17 Singlet-A 8.9460 138.59 0.0269 0.000 50 58 -0.13539 52 59 0.19531 53 57 -0.11585 53 58 0.27167 53 59 0.48299 53 61 0.17327 18 Singlet-A 9.0098 137.61 0.0216 0.000 50 58 0.40154 50 59 -0.12499 51 58 -0.15731 51 59 0.14663 52 59 -0.34177 53 58 0.18915 53 59 0.21729 19 Singlet-A 9.0590 136.86 0.0022 0.000 49 57 -0.22318 52 59 0.13601 55 60 0.15649 56 60 0.59182 20 Singlet-A 9.0747 136.63 0.0098 0.000 50 58 0.39462 51 58 -0.13933 52 58 0.23161 52 59 0.42778 53 59 -0.13044 56 60 -0.15053 PT5702.400S Fri May 5 15:26:29 2023 -24.65595 -24.65380 -24.64930 -19.16298 -19.13623 -19.13464 -19.13388 -19.13359 -19.12897 -19.12624 -19.12107 -6.87241 -1.21063 -1.16768 -1.16458 -1.06366 -1.03292 -1.02844 -1.02191 -1.01607 -1.01398 -1.00852 -1.00043 -0.59665 -0.58271 -0.55566 -0.55008 -0.54768 -0.54513 -0.53796 -0.53288 -0.52886 -0.52233 -0.50916 -0.50258 -0.44498 -0.43680 -0.43205 -0.42748 -0.42110 -0.40869 -0.40709 -0.40410 -0.39695 -0.39408 -0.38904 -0.38050 -0.37870 -0.37085 -0.33881 -0.33539 -0.33421 -0.33069 -0.32762 -0.32559 -0.32117 -0.00677 0.01742 0.02310 0.03599 0.05226 0.05956 0.07326 0.08276 0.10022 0.10665 0.10998 0.12252 0.12993 0.13682 0.14304 0.14687 0.14764 0.16343 0.16415 0.16972 0.17334 0.18060 0.18622 0.19500 0.19960 0.20546 0.21326 0.21434 0.21825 0.22099 0.22742 0.23155 0.23624 0.24623 0.24749 0.25217 0.25801 0.26581 0.26859 0.26964 0.27528 0.27898 0.28260 0.28422 0.29081 0.29404 0.29606 0.30276 0.30810 0.31503 0.32115 0.33047 0.34069 0.35365 0.36684 0.37816 0.38151 0.39167 0.40539 0.41203 0.44792 0.45419 0.46417 0.47714 0.49155 0.49357 0.50582 0.51096 0.52007 0.53115 0.54311 0.55133 0.55881 0.56339 0.57487 0.58312 0.59514 0.60280 0.60757 0.62638 0.63305 0.64816 0.65310 0.66804 0.68103 0.68946 0.70759 0.78533 0.93036 0.93968 0.94647 0.96186 0.97663 0.98125 0.98915 0.99478 1.00226 1.00961 1.02438 1.03872 1.04677 1.06010 1.06693 1.07208 1.08308 1.08654 1.09463 1.09905 1.11312 1.11897 1.12689 1.14933 1.16514 1.17881 1.23566 1.24933 1.25727 1.28194 1.28703 1.29139 1.30341 1.30660 1.31710 1.32967 1.33584 1.34394 1.34765 1.36197 1.37086 1.37439 1.38285 1.40054 1.40583 1.41098 1.41805 1.42773 1.43506 1.44194 1.46348 1.46889 1.47913 1.48770 1.49790 1.51179 1.52801 1.55020 1.56905 1.57382 1.60257 1.61609 1.62628 1.63993 1.65704 1.66545 1.67917 1.69850 1.70888 1.73371 1.74158 1.76788 1.78656 1.79582 1.83172 1.86218 1.88443 1.96548 1.97978 2.01201 2.02946 2.04091 2.04546 2.05894 2.08518 2.11371 2.18185 2.20377 2.24476 2.26910 2.28167 2.29921 2.33381 2.34649 2.36987 2.39380 2.40143 2.41397 2.44433 2.48547 2.54841 2.56526 2.58467 2.62665 2.67232 2.67627 2.69732 2.72056 2.73417 2.75273 2.77803 2.78405 2.83186 2.84773 2.86985 2.91504 3.07547 3.08923 3.09416 3.09731 3.10432 3.11615 3.12438 3.14270 3.15398 3.15958 3.17118 3.18372 3.20359 3.22472 3.23361 3.27152 3.29022 3.30133 3.31148 3.32104 3.33319 3.33645 3.34861 3.46502 3.62742 3.67775 3.69096 3.69846 3.71583 3.73001 3.75987 3.77009 3.79302 3.80319 3.81069 3.81562 3.83064 3.83606 3.88136 3.89146 3.89906 3.90530 3.92200 3.92513 3.93258 3.94237 3.95499 3.96076 3.96863 4.08500 4.23779 4.24953 4.39057 4.64674 4.64981 4.99070 5.00195 5.00962 5.01422 5.03119 5.05149 5.06592 5.08813 5.34930 5.37238 5.38524 5.41625 5.45211 5.47097 5.48134 5.55723 5.62434 5.64163 5.65363 5.66173 5.68052 5.72303 5.73241 5.79731 6.30403 6.32382 6.33997 6.39808 6.42917 6.44398 6.45591 6.61528 6.65944 14.55546 49.87686 49.88497 49.89804 49.91680 49.92874 49.93122 49.95633 49.96796 66.81809 66.83650 66.84382 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 1.009336 -0.434867 -0.436215 -0.424202 -0.934867 0.602526 0.585706 0.365569 0.390762 -0.758404 0.439588 -0.817610 0.436679 0.327673 0.398602 -0.755913 0.390647 -0.728548 0.346766 -0.723625 0.394274 0.329996 -0.681967 0.376662 0.307613 -0.632805 0.309435 0.317187 -0.00000 9.7816 -3.3922 -0.5619 10.3683 -83.6051 -63.7073 -88.1052 -8.9582 -10.7778 1.0219 -5.1326 14.7652 -9.6326 -8.9582 -10.7778 1.0219 105.4627 -53.6853 -15.2815 25.3528 -40.0165 -43.6533 4.6763 -0.2753 45.7044 -12.7934 -1898.5223 -1162.8906 -695.8920 -196.9950 -149.1955 -11.2448 -10.6736 -80.4677 19.0183 -477.3831 -374.7536 -328.3666 -35.2868 -1.7342 -25.0613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5594716 RMSD=2.218e-09 PG=C01 [X(B1F3H16O8)] 0 -1.0536280243 -1.941975292 0.6469455107 0 0.0108657109 -2.8060499514 0.9725220253 0 -0.968901412 -1.6039422715 -0.7258774834 0 -2.2852915815 -2.5399321208 0.9090290488 0 -0.924486814 -0.7261848662 1.4981416072 0 0.0236233828 -0.2924759952 1.5298158655 0 -1.6225129696 0.0021619083 1.3250417899 0 1.5622271075 3.5810846893 0.8407008832 0 -0.9381090888 1.9693358853 -1.3314125212 0 -2.6292674175 1.1433482875 1.1027323075 0 -2.2136833429 1.7397543992 0.434033505 0 1.380895199 0.2832411881 1.6136814405 0 1.3827253803 1.1803520816 1.2120738892 0 -3.4308783445 0.8008914597 0.6865339897 0 1.9204375756 -0.2920116695 1.0294226424 0 1.2884651116 2.7580445181 0.4181884463 0 0.3727998148 2.8952025295 0.087791457 0 -1.2306261193 2.647964837 -0.6700030301 0 -1.6346771361 3.3655319774 -1.1737420111 0 -0.2566201941 0.6800948073 -2.2491686788 0 0.703706763 0.8265835277 -2.1016121326 0 -0.4729637731 -0.1129229184 -1.733567972 0 2.3946492876 1.3168186308 -1.6889887303 0 2.1433351884 1.8778409664 -0.9265159503 0 2.8395506377 0.5541633059 -1.2985132435 0 2.5578537032 -1.7716235083 0.1779128355 0 2.6501904633 -1.7217447789 -0.7818455432 0 1.7419447344 -2.277228264 0.3239369813 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:-1.0536,-1.942,.6469;.0109,-2.806,.9725;-.9689,-1.6039,-.7259;-2.2853,-2.5399,.909;-.9245,-.7262,1.4981;.0236,-.2925,1.5298;-1.6225,.0022,1.325;1.5622,3.5811,.8407;-.9381,1.9693,-1.3314;-2.6293,1.1433,1.1027;-2.2137,1.7398,.434;1.3809,.2832,1.6137;1.3827,1.1804,1.2121;-3.4309,.8009,.6865;1.9204,-.292,1.0294;1.2885,2.758,.4182;.3728,2.8952,.0878;-1.2306,2.648,-.67;-1.6347,3.3655,-1.1737;-.2566,.6801,-2.2492;.7037,.8266,-2.1016;-.473,-.1129,-1.7336;2.3946,1.3168,-1.689;2.1433,1.8778,-.9265;2.8396,.5542,-1.2985;2.5579,-1.7716,.1779;2.6502,-1.7217,-.7818;1.7419,-2.2772,.3239; 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/ CONF44 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 56 941.0602217668 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) -0.0301080282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409174 0.000000 1.416364 2.299906 0.000000 1.394000 2.312399 2.298234 0.000000 1.489751 2.340299 2.391379 2.342760 0.000000 2.158884 2.574644 2.791631 3.281391 1.043082 0.000000 2.136145 3.267759 2.685712 2.659809 1.023569 1.684787 0.000000 6.114281 6.574161 5.978736 7.230139 5.016826 4.224530 4.815168 0.000000 4.384701 5.386370 3.624353 5.212291 3.907991 3.771916 3.375638 3.683408 0.000000 3.494224 4.752368 3.694352 3.704375 2.560816 3.046608 1.537947 4.855908 3.076903 0.000000 3.866031 5.089492 3.751691 4.306561 2.979129 3.215002 2.040247 4.220589 2.190113 0.987709 0.000000 3.437015 3.439736 3.815304 4.680573 2.519341 1.476709 3.030310 3.392072 4.110265 4.133069 4.053886 0.000000 4.000514 4.222651 4.127723 5.233230 3.006650 2.029123 3.229915 2.435910 3.532434 4.013653 3.721886 0.982904 0.000000 3.629904 4.993738 3.720143 3.538782 3.045106 3.720236 2.077462 5.717022 3.413396 0.965960 1.557814 4.927548 4.857053 0.000000 3.422533 3.157545 3.626365 4.770304 2.915784 1.961708 3.567412 3.894202 4.342640 4.771315 4.644730 0.981519 1.578085 5.472531 0.000000 5.256226 5.735738 5.042967 6.409463 4.266534 3.484425 4.109874 0.964810 2.939523 4.292374 3.647219 2.749982 1.768687 5.116118 3.174246 0.000000 5.074016 5.780832 4.764926 6.105782 4.097132 3.516056 3.725821 1.565900 2.142394 3.620981 2.853916 3.188564 2.285754 4.383218 3.666086 0.983065 0.000000 4.778413 5.829706 4.260321 5.524485 4.022370 3.880533 3.336773 3.309527 0.991749 2.713422 1.734977 4.198473 3.539168 3.176945 4.632571 2.746288 1.790629 0.000000 5.641113 6.738151 5.033837 6.295692 4.938166 4.841509 4.190027 3.784791 1.568257 3.333113 2.358674 5.134581 4.424008 3.642025 5.556114 3.383496 2.417155 0.965356 0.000000 3.987223 4.754371 2.836298 4.945533 4.057832 3.912180 3.885902 4.612076 1.723034 4.132711 3.486051 4.214328 3.862371 4.325374 4.053854 3.717520 3.280892 2.704619 3.204240 0.000000 4.278751 4.808987 3.255414 5.415856 4.245036 3.860321 4.222905 4.120866 2.143513 4.634315 3.971718 3.815391 3.400990 4.986904 3.540490 3.228293 3.030210 3.018042 3.574247 0.982578 0.000000 3.057687 3.848369 1.866690 4.019729 3.320227 3.305830 3.269526 4.941109 2.171150 3.777891 3.340810 3.846793 3.713886 3.929530 3.659858 3.996891 3.616834 3.054132 3.709802 0.970322 1.550059 0.000000 5.288378 5.455649 4.557620 6.597429 5.034712 4.309559 5.191367 3.495591 3.414809 5.750090 5.091447 3.606052 3.075513 6.312374 3.194209 2.782260 3.120275 3.994109 4.549525 2.783604 1.808280 3.204583 0.000000 5.223730 5.485673 4.674301 6.519101 4.698026 3.903463 4.771718 2.522257 3.109278 5.237849 4.566593 3.094619 2.374570 5.902000 2.929785 1.820382 2.280053 3.470231 4.067889 2.990617 2.135070 3.385187 0.979423 0.000000 5.017206 4.944704 4.414707 6.380492 4.860920 4.079913 5.205551 3.920465 4.034168 6.001757 5.471976 3.268326 2.969428 6.581760 2.641982 3.195313 3.672488 4.620105 5.285648 3.241277 2.298045 3.406909 0.965428 1.541175 0.000000 3.645794 2.861571 3.644579 4.957911 3.868157 3.230765 4.683768 5.484710 5.338033 6.021510 5.929835 2.769320 3.341343 6.537694 1.822257 4.710305 5.153819 5.882542 6.767175 4.452293 3.922343 3.948532 3.612538 3.835385 2.769201 0.000000 3.975955 3.349561 3.621441 5.280859 4.355204 3.779609 5.066243 5.651223 5.177064 6.295480 6.092422 3.371888 3.742238 6.745312 2.420200 4.833517 5.221013 5.845307 6.662887 4.046161 3.467645 3.639804 3.181364 3.637973 2.341487 0.965479 0.000000 2.834071 1.922745 2.983976 4.077987 3.300659 2.888947 4.185380 5.883806 5.287360 5.604852 5.638729 2.889602 3.587853 6.030290 2.114392 5.056530 5.355778 5.837947 6.744284 4.400102 4.073681 3.717978 4.170739 4.357677 3.442944 0.970910 1.535001 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:-2.171,-.1011,.1462;-2.5998,1.2049,-.1642;-1.4278,-.0674,1.3515;-3.2546,-.9667,.2858;-1.3236,-.578,-.9824;-.5833,.0822,-1.3052;-.9143,-1.5077,-.8565;3.5927,-.1669,-1.8936;1.868,-1.5457,1.0547;-.2536,-2.89,-.7227;.6305,-2.7252,-.3143;.4257,1.0439,-1.7928;1.3265,.6865,-1.6291;-.7403,-3.4291,-.0858;.3165,1.8225,-1.2052;2.899,-.023,-1.2387;2.7573,-.8792,-.777;2.1408,-2.1533,.3198;2.7569,-2.7893,.7044;1.2966,-.3042,2.104;1.7574,.4829,1.7384;.3669,-.1932,1.8492;2.7239,1.7562,.8932;2.8802,1.2289,.0828;2.1191,2.4571,.6191;-.4576,3.1021,-.1639;-.0867,3.2363,.7173;-1.2621,2.5782,-.0187; 0.6440750 0.4587784 0.3605486 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= 4.24D-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 -936.565591786800 -936.603137917676 -0.037546130876 -936.603307185476 -0.000169267800 -936.603465394293 -0.000158208817 -936.603475473099 -0.000010078806 -936.603476362683 -0.000000889584 -936.603476398915 -0.000000036232 -936.603476409536 -0.000000010621 -936.603476409608 -0.000000000072 -936.603476409680 -0.000000000072 -936.603476410 10 9.333909819254e+02 -4.101817338506e+03 1.290781212497e+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. PT2620.300S Fri May 5 15:31:58 2023 -24.65388 -24.65178 -24.64735 -19.16078 -19.13591 -19.13441 -19.13354 -19.13322 -19.12863 -19.12606 -19.12075 -6.86178 -1.20665 -1.16445 -1.16134 -1.06135 -1.03196 -1.02736 -1.02070 -1.01494 -1.01291 -1.00728 -0.99926 -0.59311 -0.58043 -0.55443 -0.54864 -0.54515 -0.54397 -0.53672 -0.53176 -0.52753 -0.52025 -0.50638 -0.49973 -0.44455 -0.43603 -0.43115 -0.42635 -0.42023 -0.40847 -0.40662 -0.40371 -0.39645 -0.39369 -0.38873 -0.38033 -0.37797 -0.37029 -0.33882 -0.33544 -0.33430 -0.33084 -0.32770 -0.32573 -0.32136 -0.00721 0.01676 0.02230 0.03520 0.05082 0.05819 0.07169 0.08074 0.09798 0.10374 0.10843 0.12000 0.12810 0.13328 0.14146 0.14280 0.14597 0.16080 0.16235 0.16725 0.17035 0.17789 0.18257 0.19164 0.19535 0.19982 0.20620 0.20851 0.21185 0.21578 0.22065 0.22769 0.23169 0.23729 0.24175 0.24884 0.25369 0.25578 0.26018 0.26646 0.26777 0.27353 0.27593 0.27832 0.28440 0.28624 0.28922 0.29406 0.30048 0.30106 0.31173 0.32191 0.32800 0.34323 0.35916 0.36821 0.37162 0.38214 0.39298 0.40309 0.40892 0.42174 0.42708 0.44817 0.45694 0.45875 0.46636 0.47017 0.47750 0.48929 0.50527 0.51060 0.52035 0.52329 0.53218 0.53669 0.54210 0.55413 0.56367 0.56830 0.57376 0.57758 0.58613 0.59621 0.60544 0.61386 0.61728 0.62402 0.64457 0.64975 0.65768 0.66575 0.67269 0.68192 0.68680 0.70606 0.70874 0.72267 0.73564 0.73773 0.74670 0.77006 0.77456 0.78329 0.79540 0.80737 0.80846 0.83146 0.83615 0.84706 0.85149 0.86212 0.88354 0.88682 0.89299 0.89952 0.90849 0.91938 0.92286 0.92815 0.93757 0.94076 0.94797 0.95389 0.96078 0.96914 0.98132 0.99163 0.99761 1.00348 1.00850 1.02285 1.02734 1.03937 1.04516 1.04882 1.05980 1.06342 1.07231 1.07998 1.08560 1.09422 1.10575 1.11112 1.11528 1.11710 1.12912 1.13429 1.14387 1.15262 1.16361 1.17057 1.17760 1.19048 1.19797 1.20733 1.21937 1.22363 1.23209 1.23808 1.24639 1.25643 1.26452 1.27692 1.28460 1.29430 1.30151 1.31663 1.31956 1.32403 1.33040 1.33616 1.34564 1.35244 1.35873 1.37291 1.37879 1.38229 1.39741 1.40588 1.41160 1.41966 1.42421 1.43045 1.44286 1.45192 1.45874 1.48391 1.49325 1.50343 1.51328 1.52060 1.52751 1.53795 1.55188 1.56822 1.57703 1.58775 1.60294 1.60359 1.60750 1.62247 1.62358 1.64293 1.64957 1.66203 1.66865 1.68569 1.69177 1.71872 1.73064 1.74688 1.75601 1.76743 1.78716 1.81151 1.81224 1.82748 1.83806 1.85407 1.88277 1.89506 1.91034 1.92981 1.99407 2.01357 2.03225 2.05423 2.07013 2.10346 2.12534 2.14410 2.16775 2.18121 2.21975 2.24336 2.25825 2.27139 2.29768 2.30056 2.31963 2.34904 2.37079 2.40050 2.43612 2.55444 2.59033 2.63078 2.64934 2.70681 2.71263 2.73982 2.75039 2.75637 2.77370 2.79269 2.79884 2.80943 2.81088 2.83145 2.84711 2.86124 2.87438 2.91364 2.96079 2.97803 3.03495 3.07756 3.12035 3.13736 3.15045 3.16909 3.18412 3.19287 3.21615 3.23353 3.24309 3.26874 3.28700 3.30857 3.31117 3.32255 3.33107 3.35887 3.37628 3.38068 3.38738 3.40192 3.41086 3.42124 3.42876 3.43995 3.45784 3.45998 3.47902 3.48482 3.48803 3.50314 3.51833 3.52851 3.54176 3.55164 3.55814 3.56700 3.58380 3.58925 3.62122 3.63481 3.68321 3.70310 3.73589 3.80363 3.82119 3.82406 3.83652 3.86734 3.89115 3.92421 4.01717 4.03758 4.04070 4.07511 4.09841 4.11984 4.12574 4.15008 4.15331 4.16563 4.17531 4.18702 4.20503 4.20962 4.23303 4.24037 4.27548 4.29055 4.33896 4.35566 4.35954 4.38831 4.42942 4.46894 4.47224 4.61326 4.62967 4.63910 4.64976 4.65152 4.65769 4.66309 4.67050 4.67545 4.71210 4.72159 4.72952 4.74531 4.75349 4.76558 4.78714 4.79757 4.81222 4.83404 4.84313 4.85547 4.87397 4.88708 4.89300 4.91325 4.92391 4.94995 4.96199 4.97396 4.99662 5.01608 5.02429 5.04472 5.05142 5.05541 5.08280 5.10411 5.12983 5.14453 5.15053 5.17232 5.17519 5.18903 5.21338 5.22685 5.23037 5.23866 5.25762 5.27027 5.29008 5.29810 5.30369 5.30741 5.31467 5.33254 5.33315 5.33910 5.35049 5.36129 5.39016 5.39259 5.39498 5.41507 5.42971 5.43888 5.44402 5.45864 5.46030 5.48547 5.50466 5.51603 5.53833 5.55052 5.55787 5.57235 5.58383 5.59204 5.61250 5.61307 5.62077 5.64284 5.67777 5.68024 5.68812 5.70600 5.72332 5.73218 5.74898 5.75576 5.77300 5.78792 5.81039 5.81966 5.83914 5.86548 5.89951 5.91930 5.93496 5.95247 6.08674 6.39324 6.43834 6.47642 6.49247 6.52154 6.59425 6.64007 6.64456 6.64773 6.65934 6.66858 6.71042 6.73005 6.73902 6.76299 6.76843 6.86187 6.90328 6.90369 6.93402 6.94784 6.95793 6.97378 6.98040 6.98709 7.00871 7.01251 7.02459 7.03695 7.04931 7.06832 7.07243 7.09090 7.12354 7.15022 7.15911 7.19740 7.21979 7.35976 7.36669 7.38971 7.43500 7.44810 7.65130 8.03598 8.05599 14.35867 14.36535 14.38072 14.38272 14.38731 14.39156 14.39997 14.40936 14.41736 14.42676 14.42902 14.44068 14.44346 14.44907 14.45127 14.46296 14.46752 14.47760 14.48122 14.48940 14.50944 14.51343 14.52821 14.59700 14.66872 14.67528 14.68472 14.68730 14.69098 14.70064 14.71159 14.78206 14.93772 15.03797 15.04540 15.04596 15.06536 15.07798 15.08292 15.08321 15.99700 19.32311 19.34137 19.36031 19.36334 19.37855 19.39128 19.39522 19.40761 19.44288 19.47065 19.51049 19.54602 19.57744 19.60658 19.65247 50.01385 50.02445 50.02941 50.03955 50.04922 50.07636 50.09094 50.11864 66.98429 67.06441 67.07044 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 1.254735 -0.425172 -0.512737 -0.442078 -1.233213 0.732696 0.680723 0.318104 0.466387 -0.816740 0.500965 -0.923687 0.469560 0.295362 0.432238 -0.735584 0.424855 -0.766819 0.302608 -0.805041 0.439187 0.366146 -0.708731 0.411454 0.287414 -0.646591 0.283862 0.350098 -0.00000 9.7452 -3.3467 -0.6833 10.3265 -82.7389 -63.0523 -86.7787 -8.7142 -10.1977 0.9925 -5.2156 14.4710 -9.2554 -8.7142 -10.1977 0.9925 105.2154 -51.9093 -14.9462 25.3048 -39.0849 -42.2572 5.4837 -0.3419 43.6989 -12.0748 -1885.1115 -1153.0662 -685.6206 -192.3757 -144.0386 -10.4105 -10.6688 -76.9206 17.6932 -474.8282 -370.2522 -324.7937 -33.2151 0.3569 -23.8356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF44water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6034764 RMSD=2.087e-09 Dipole=0.3824346,3.9632589,-0.8076864 Quadrupole=4.1320885,6.9326539,-11.0647424,-7.8574789,2.1597358,5.3745733 PG=C01 [X(B1F3H16O8)] 0 -1.0536280243 -1.941975292 0.6469455107 0 0.0108657109 -2.8060499514 0.9725220253 0 -0.968901412 -1.6039422715 -0.7258774834 0 -2.2852915815 -2.5399321208 0.9090290488 0 -0.924486814 -0.7261848662 1.4981416072 0 0.0236233828 -0.2924759952 1.5298158655 0 -1.6225129696 0.0021619083 1.3250417899 0 1.5622271075 3.5810846893 0.8407008832 0 -0.9381090888 1.9693358853 -1.3314125212 0 -2.6292674175 1.1433482875 1.1027323075 0 -2.2136833429 1.7397543992 0.434033505 0 1.380895199 0.2832411881 1.6136814405 0 1.3827253803 1.1803520816 1.2120738892 0 -3.4308783445 0.8008914597 0.6865339897 0 1.9204375756 -0.2920116695 1.0294226424 0 1.2884651116 2.7580445181 0.4181884463 0 0.3727998148 2.8952025295 0.087791457 0 -1.2306261193 2.647964837 -0.6700030301 0 -1.6346771361 3.3655319774 -1.1737420111 0 -0.2566201941 0.6800948073 -2.2491686788 0 0.703706763 0.8265835277 -2.1016121326 0 -0.4729637731 -0.1129229184 -1.733567972 0 2.3946492876 1.3168186308 -1.6889887303 0 2.1433351884 1.8778409664 -0.9265159503 0 2.8395506377 0.5541633059 -1.2985132435 0 2.5578537032 -1.7716235083 0.1779128355 0 2.6501904633 -1.7217447789 -0.7818455432 0 1.7419447344 -2.277228264 0.3239369813