Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 8h2O-BF3/ CONF41 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.224,-1.5688,.223;.3291,-2.7879,-.3869;-.9499,-.9167,-.2102;.1888,-1.6663,1.6211;1.4373,-.7506,-.1263;1.6008,.0839,.4479;1.5018,-.4327,-1.1191;.7533,-.2917,-2.9149;-.2354,-.2565,2.6117;-2.3788,2.2252,2.164;-3.2217,1.8691,2.449;1.7033,1.4505,1.0993;1.0805,1.4504,1.8406;-1.6967,1.6686,2.578;1.3308,2.0341,.4082;1.4523,.1971,-2.434;1.1125,1.0894,-2.2432;-.2954,.6094,3.0517;.0053,.4752,3.9527;-1.9411,1.9038,-.4949;-2.1475,2.1157,.4413;-1.8853,.9435,-.5168;.4958,2.5451,-1.1342;.5645,3.4466,-1.4535;-.4673,2.3787,-.9245;-.5322,-1.5149,-3.2783;-.104,-2.3644,-3.1416;-1.1225,-1.4332,-2.5234; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084039/Gau-17343.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084039/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF41/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF41 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 16 16 26 18 11 14 21 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3673 1.411 1.4019 1.5046 1.7744 1.0261 1.0444 1.5173 1.4588 0.9792 1.8112 0.9732 0.9584 0.9729 1.7416 0.9682 0.9783 1.8193 1.8268 0.9737 1.9312 0.9593 0.9818 0.9622 1.6069 0.9589 0.9996 0.9611 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 11 11 14 6 6 13 12 7 7 8 16 9 9 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 4 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 26 14 21 21 13 15 15 23 8 17 17 23 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.8171 112.6327 108.6214 108.5095 110.3827 106.8388 120.4967 116.1529 115.8519 105.933 160.4368 106.1081 112.8083 106.9699 106.5728 102.02 107.2182 159.6186 104.5612 103.3457 107.728 156.1736 116.6042 106.3082 124.5737 104.4366 112.5755 103.6351 97.3576 120.7595 102.5151 119.6432 107.6193 107.1781 104.6112 102.7588 103.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 4 10 10 20 5 5 4 10 10 20 6 7 9 14 21 25 6 7 9 14 21 25 12 16 18 18 20 23 12 16 18 18 20 23 9 15 12 3 1 1 9 15 12 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8749 167.0962 171.7009 169.9882 171.5685 190.2098 185.1168 182.1022 173.6516 179.1322 181.3135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 11 11 21 21 11 11 14 14 6 13 12 12 12 7 8 16 16 16 21 21 21 22 22 22 8 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 20 26 4 4 4 5 5 5 5 5 5 18 18 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 20 20 20 20 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 23 27 9 9 9 6 7 6 7 6 7 14 19 13 15 13 15 8 17 8 17 7 17 27 28 9 19 9 19 22 25 22 25 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 24 28 -168.9448 -47.1472 71.8696 -165.0589 69.6481 74.4877 -50.8054 -43.3062 -168.5992 48.8425 -160.4341 13.1233 -97.8144 139.3741 28.4364 -14.8889 96.5067 -141.6278 -30.2322 -3.3084 -112.7846 -55.3289 52.7295 70.255 -68.5758 -48.9608 172.2085 -65.9305 -174.5 48.4411 -60.1284 8.7625 -103.0329 -34.2098 -165.2961 75.746 2.9315 113.2424 23.438 155.26 -82.2417 39.4962 139.5411 -89.0339 -71.0886 28.9563 160.3813 107.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 949.0925876880 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= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 28 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00151 0.00258 0.00369 0.00411 0.00438 0.00672 0.00922 0.01002 0.01270 0.01559 0.01630 0.01803 0.01927 0.02086 0.02136 0.02434 0.02865 0.03004 0.03397 0.03684 0.03943 0.04269 0.04509 0.05098 0.05143 0.05613 0.05981 0.06095 0.06168 0.06667 0.06701 0.06865 0.07594 0.07847 0.08408 0.08488 0.09114 0.09638 0.10133 0.10368 0.10488 0.11181 0.11396 0.11999 0.12839 0.13292 0.13980 0.14631 0.14986 0.16982 0.18849 0.19048 0.19815 0.20887 0.23664 0.31193 0.35732 0.38309 0.39552 0.42270 0.44595 0.47147 0.49776 0.49838 0.50600 0.51392 0.51930 0.52393 0.53252 0.54193 0.54965 0.55249 0.55560 0.55667 0.55790 0.57148 0.61301 -1.03820279e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.58477 2.71336 2.66211 2.84427 3.32774 1.92496 1.96335 2.94082 2.81841 1.85266 3.42376 1.84627 1.81662 1.84365 3.38027 1.83577 1.84799 3.46006 3.51994 1.84595 3.57635 1.81907 1.85077 1.82998 3.09555 1.81802 1.88993 1.81848 1.83208 1.90984 1.98175 1.91195 1.89544 1.89584 1.86698 2.29394 2.00071 1.99563 1.84123 2.77036 1.86559 2.12864 1.89527 1.91758 1.83180 1.88680 2.72691 1.84523 1.82696 1.87430 2.74490 1.98987 1.85941 2.17190 1.84118 2.00747 1.87628 1.72071 2.17768 1.70117 2.10554 1.81952 1.87357 2.10461 1.75422 1.84622 3.22176 2.99356 2.89386 2.92988 2.98597 2.93786 3.29335 3.22261 3.09168 2.94495 3.23455 3.18501 -3.13419 -1.00544 1.03772 -2.81424 1.33956 1.38368 -0.74571 -0.65922 -2.78861 1.03668 -2.66889 0.26728 -1.73495 2.42243 0.42020 -0.21489 1.73814 -2.37023 -0.41720 0.16474 -1.77861 -1.70372 0.31262 1.52076 -0.87010 -0.79073 3.10160 -1.41110 2.87426 0.74425 -1.25357 0.13768 -1.90824 -0.54879 -2.94130 1.29633 -0.06406 1.89176 0.47822 2.91207 -1.26748 0.77005 2.49970 -1.50049 -1.22751 0.50214 2.78514 1.96840 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 0.00002 -0.00008 0.00001 -0.00008 -0.00002 0.00021 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00072 -0.00001 -0.00001 0.00009 -0.00002 -0.00002 0.00018 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00010 -0.00002 -0.00004 0.00008 -0.00007 0.00050 -0.00000 0.00004 -0.00000 -0.00008 0.00002 -0.00067 -0.00024 -0.00005 -0.00005 -0.00001 0.00019 0.00011 0.00001 0.00008 0.00001 -0.00015 0.00004 0.00013 0.00006 -0.00041 0.00019 -0.00009 0.00003 0.00012 -0.00004 -0.00011 0.00010 0.00007 -0.00032 0.00003 0.00011 -0.00005 -0.00032 0.00024 0.00056 0.00007 0.00002 0.00015 -0.00006 -0.00006 -0.00025 0.00031 -0.00022 -0.00024 -0.00020 0.00016 0.00013 0.00017 0.00014 0.00022 0.00019 -0.00007 0.00014 0.00047 0.00052 0.00050 0.00055 -0.00046 -0.00035 -0.00042 -0.00032 0.00127 0.00118 -0.00090 -0.00107 -0.00057 -0.00062 0.00040 0.00035 0.00032 0.00002 -0.00032 -0.00061 -0.00082 -0.00073 0.00059 0.00073 0.00049 0.00046 0.00062 -0.00041 -0.00050 -0.00049 -0.00011 -0.00020 -0.00016 -0.00008 -0.00017 -0.00013 -0.00035 -0.00002 0.00009 -0.00001 0.00001 -0.00037 -0.00000 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00028 -0.00034 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00009 0.00002 0.00004 0.00002 0.00000 0.00005 -0.00003 0.00004 0.00006 -0.00008 -0.00003 -0.00024 0.00008 0.00017 -0.00005 -0.00009 -0.00005 -0.00011 0.00010 -0.00007 -0.00001 0.00000 -0.00003 -0.00016 0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 0.00007 0.00000 -0.00002 0.00004 0.00007 -0.00016 -0.00010 0.00013 -0.00010 -0.00014 -0.00006 0.00044 -0.00003 -0.00017 -0.00034 -0.00006 -0.00013 -0.00004 0.00032 0.00013 -0.00043 -0.00012 -0.00003 -0.00012 0.00015 0.00002 0.00012 -0.00001 0.00011 -0.00002 -0.00002 -0.00037 -0.00039 -0.00036 -0.00014 -0.00011 0.00025 0.00017 0.00008 -0.00000 -0.00005 0.00003 -0.00041 -0.00049 -0.00048 -0.00018 -0.00025 0.00005 0.00050 0.00068 0.00039 0.00057 0.00003 0.00011 0.00006 -0.00008 0.00014 0.00015 -0.00004 -0.00012 -0.00001 -0.00013 0.00004 0.00011 -0.00001 0.00017 0.00023 0.00011 0.00003 -0.00005 0.00004 -0.00004 0.00003 -0.00045 0.00001 -0.00007 -0.00006 0.00013 0.00000 0.00005 0.00002 0.00001 0.00002 -0.00074 -0.00000 0.00002 -0.00018 -0.00036 0.00000 0.00013 0.00000 0.00007 -0.00001 -0.00011 0.00000 0.00002 0.00001 0.00001 0.00001 0.00006 0.00002 0.00002 -0.00000 -0.00011 0.00026 0.00007 0.00020 -0.00006 -0.00017 -0.00003 -0.00078 -0.00014 -0.00012 -0.00006 -0.00001 0.00016 -0.00005 0.00001 0.00004 -0.00000 -0.00019 -0.00001 0.00013 0.00003 -0.00045 0.00013 -0.00002 0.00003 0.00010 0.00000 -0.00004 -0.00006 -0.00004 -0.00019 -0.00007 -0.00002 -0.00011 0.00012 0.00020 0.00038 -0.00027 -0.00004 0.00002 -0.00010 0.00026 -0.00012 -0.00012 -0.00033 -0.00027 -0.00032 0.00030 0.00015 0.00029 0.00013 0.00032 0.00017 -0.00009 -0.00023 0.00008 0.00016 0.00036 0.00044 -0.00021 -0.00019 -0.00034 -0.00032 0.00122 0.00121 -0.00131 -0.00156 -0.00105 -0.00080 0.00015 0.00040 0.00082 0.00070 0.00007 -0.00005 -0.00078 -0.00061 0.00065 0.00064 0.00063 0.00061 0.00058 -0.00053 -0.00050 -0.00061 -0.00006 -0.00009 -0.00017 0.00008 0.00006 -0.00002 -0.00031 2.58472 2.71340 2.66207 2.84430 3.32730 1.92498 1.96328 2.94075 2.81854 1.85266 3.42381 1.84629 1.81663 1.84367 3.37953 1.83577 1.84801 3.45988 3.51958 1.84595 3.57648 1.81907 1.85084 1.82997 3.09544 1.81803 1.88995 1.81849 1.83208 1.90985 1.98181 1.91197 1.89546 1.89584 1.86687 2.29420 2.00078 1.99584 1.84117 2.77019 1.86556 2.12786 1.89514 1.91747 1.83174 1.88679 2.72707 1.84518 1.82697 1.87434 2.74490 1.98968 1.85940 2.17202 1.84121 2.00702 1.87641 1.72069 2.17771 1.70127 2.10554 1.81948 1.87350 2.10457 1.75404 1.84615 3.22174 2.99345 2.89398 2.93008 2.98636 2.93760 3.29331 3.22263 3.09158 2.94521 3.23444 3.18489 -3.13452 -1.00571 1.03740 -2.81393 1.33971 1.38396 -0.74557 -0.65890 -2.78844 1.03659 -2.66912 0.26737 -1.73478 2.42279 0.42064 -0.21510 1.73795 -2.37058 -0.41752 0.16596 -1.77739 -1.70503 0.31106 1.51971 -0.87090 -0.79058 3.10200 -1.41028 2.87496 0.74432 -1.25362 0.13690 -1.90885 -0.54814 -2.94066 1.29696 -0.06345 1.89234 0.47769 2.91156 -1.26810 0.76999 2.49961 -1.50065 -1.22742 0.50220 2.78512 1.96809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001713 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.036032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 16 16 26 18 11 14 21 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3678 1.4358 1.4087 1.5051 1.761 1.0186 1.039 1.5562 1.4914 0.9804 1.8118 0.977 0.9613 0.9756 1.7888 0.9714 0.9779 1.831 1.8627 0.9768 1.8925 0.9626 0.9794 0.9684 1.6381 0.9621 1.0001 0.9623 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 11 11 14 6 6 13 12 7 7 8 16 9 9 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 4 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 26 14 21 21 13 15 15 23 8 17 17 23 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.426 113.5457 109.5467 108.601 108.6236 106.9698 131.4332 114.6321 114.3413 105.4947 158.73 106.8905 121.9621 108.5912 109.8694 104.9545 108.1059 156.2404 105.7237 104.6768 107.3896 157.2714 114.0113 106.5363 124.4405 105.492 115.0198 107.5028 98.5893 124.772 97.4699 120.6386 104.2507 107.3475 120.585 100.5096 105.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 4 10 10 20 5 5 4 10 10 6 7 9 14 21 25 6 7 9 14 21 12 16 18 18 20 23 12 16 18 18 20 9 15 12 3 1 1 9 15 12 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 184.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5183 165.8057 167.8696 171.0838 168.3271 188.6948 184.6421 177.1401 168.7333 185.3262 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 11 11 21 21 11 11 14 14 6 13 12 12 12 7 8 16 16 16 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 18 18 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 20 20 20 20 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 23 9 9 9 6 7 6 7 6 7 14 19 13 15 13 15 8 17 8 17 7 17 27 28 9 19 9 19 22 25 22 25 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 24 -179.5758 -57.6076 59.4568 -161.244 76.7512 79.2789 -42.7259 -37.7706 -159.7754 59.3973 -152.9163 15.3142 -99.4052 138.7951 24.0757 -12.3124 99.5879 -135.8044 -23.9041 9.439 -101.9067 -97.616 17.9116 87.1331 -49.8532 -45.3054 177.7083 -80.8502 164.683 42.6424 -71.8244 7.8888 -109.334 -31.4434 -168.5242 74.2741 -3.6705 108.3898 27.3999 166.8491 -72.6215 44.1207 143.2222 -85.9716 -70.3309 28.7706 159.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299287522 0 0 0 0 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:.224,-1.5688,.223;.3291,-2.7879,-.3869;-.9499,-.9167,-.2102;.1888,-1.6663,1.6211;1.4374,-.7506,-.1264;1.6008,.0839,.4479;1.5018,-.4327,-1.1191;.7533,-.2917,-2.9149;-.2354,-.2565,2.6117;-2.3788,2.2252,2.164;-3.2217,1.8691,2.449;1.7033,1.4505,1.0993;1.0805,1.4504,1.8406;-1.6967,1.6686,2.578;1.3308,2.0341,.4081;1.4523,.1971,-2.434;1.1125,1.0894,-2.2432;-.2954,.6094,3.0517;.0053,.4752,3.9527;-1.9411,1.9038,-.4949;-2.1474,2.1158,.4413;-1.8853,.9435,-.5168;.4958,2.5451,-1.1342;.5645,3.4466,-1.4535;-.4673,2.3787,-.9245;-.5321,-1.5149,-3.2783;-.104,-2.3644,-3.1416;-1.1226,-1.4332,-2.5234; 0.000000 1.367267 0.000000 1.411026 2.273437 0.000000 1.401893 2.304332 2.283034 0.000000 1.504567 2.333857 2.394481 2.334746 0.000000 2.162745 3.249857 2.817834 2.536435 1.026075 0.000000 2.173668 2.731042 2.659140 3.279400 1.044388 1.652854 0.000000 3.428998 3.577988 3.256813 4.773235 2.907689 3.488198 1.950683 0.000000 2.763837 3.964653 2.984915 1.774444 3.246410 2.858274 4.119183 5.614487 0.000000 4.993625 6.242707 4.189314 4.693702 5.353892 4.833977 5.736024 6.476141 3.309618 0.000000 5.352276 6.506804 4.471399 4.981527 5.933136 5.517956 6.351449 7.017240 3.669152 0.958405 0.000000 3.474478 4.696944 3.789159 3.504321 2.533291 1.517338 2.916828 4.477878 2.993302 4.289234 5.123753 0.000000 3.530709 4.846690 3.732561 3.249213 2.973354 2.019361 3.533181 5.075167 2.289101 3.559772 4.365182 0.968210 0.000000 4.440243 5.723235 3.875037 3.948692 4.794641 4.233482 5.321133 6.325974 2.417157 0.972868 1.543503 3.714101 2.881774 0.000000 3.773584 4.988731 3.780333 4.058108 2.837527 1.969181 2.906297 4.097008 3.543375 4.108585 4.991734 0.978308 1.566935 3.742689 0.000000 3.418636 3.789809 3.457786 4.638179 2.494723 2.887897 1.458797 0.979189 5.339798 6.319211 6.963194 3.757393 4.470072 6.099370 3.386314 0.000000 3.733300 4.369533 3.522855 4.835260 2.823491 2.913968 1.931786 1.577156 5.215216 5.736096 6.435080 3.413476 4.099907 5.609956 2.823109 0.973651 0.000000 3.607756 4.874062 3.660298 2.731318 3.866828 3.263722 4.659565 6.124758 0.973205 2.781923 3.242369 2.917920 2.016750 1.819271 3.415048 5.772155 5.499891 0.000000 4.258652 5.439245 4.492200 3.171136 4.493554 3.870734 5.365319 6.950671 1.546494 3.456255 3.823263 3.460674 2.562804 2.492114 4.092761 6.554474 6.323945 0.959278 0.000000 4.154767 5.213239 3.003137 4.664707 4.312249 4.092125 4.207377 4.235126 4.150616 2.713824 3.210633 4.003554 3.845842 3.091626 3.396660 4.264733 3.611635 4.118514 5.060681 0.000000 4.387176 5.555656 3.324816 4.599324 4.624821 4.263516 4.716580 5.047200 3.740916 1.741643 2.290412 3.962813 3.580613 2.229097 3.479320 4.990668 4.345921 3.537415 4.433471 0.981826 0.000000 3.362739 4.340937 2.104567 3.960214 3.749976 3.717808 3.705247 3.773428 3.734948 3.012175 3.382159 3.968234 3.822406 3.184253 3.519662 3.920759 3.462412 3.920924 4.875458 0.962225 1.536529 0.000000 4.340496 5.387692 3.863629 5.041979 3.572637 3.127478 3.143118 3.359246 4.734498 4.386788 5.207345 2.764892 3.223312 4.399562 1.826758 2.849105 1.931155 4.679159 5.513732 2.599655 3.106963 2.935299 0.000000 5.299151 6.329493 4.783043 5.977976 4.487735 3.999595 4.004882 4.018219 5.556906 4.820944 5.661623 3.434866 3.886196 4.952583 2.459303 3.508385 2.545686 5.393156 6.194269 3.094655 3.565960 3.625546 0.958872 0.000000 4.168652 5.255247 3.406305 4.824172 3.749316 3.380288 3.437891 3.547227 4.416227 3.635424 4.384888 3.109465 3.302028 3.779356 2.264428 3.274603 2.428410 4.355462 5.256757 1.606883 2.181147 2.058382 0.999600 1.576325 0.000000 3.582446 3.274494 3.153587 4.954443 3.794427 4.581429 3.157568 1.811249 6.030203 6.856863 7.175425 5.740507 6.131633 6.766601 5.445662 2.753504 3.249312 6.681127 7.519054 4.628119 5.442942 3.937008 4.704993 5.398934 4.550235 0.000000 3.472904 2.820445 3.376949 4.822434 3.751215 4.667372 3.225003 2.254443 6.128641 7.374799 7.674407 5.983659 6.385774 7.177398 5.831431 3.079631 3.770298 6.872900 7.642223 5.347603 6.089644 4.583007 5.337803 6.088013 5.248283 0.961070 0.000000 3.061776 2.916682 2.376378 4.353231 3.572786 4.306544 3.140115 2.230518 5.342348 6.077291 6.327415 5.424441 5.675688 5.997918 5.160872 3.048905 3.381857 5.994841 6.844967 3.990014 4.736512 3.202583 4.513926 5.272857 4.185278 0.961826 1.512161 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:.8908,-1.4375,-.1031;2.0998,-2.002,-.4014;.5054,-.5579,-1.1369;-.1218,-2.3913,.0704;1.0162,-.6933,1.1985;.1361,-.4264,1.6535;1.6001,.1723,1.1738;2.6682,1.4796,.1964;-1.8214,-1.8917,.1734;-3.5447,.4931,-1.342;-3.7887,.1131,-2.1874;-1.1326,.2073,2.1931;-1.87,-.2053,1.7206;-3.3393,-.2573,-.758;-1.0566,1.1261,1.8656;2.2129,1.4915,1.0632;1.4479,2.0891,.9881;-2.6812,-1.4962,.4004;-3.2007,-2.1944,.8038;-1.2164,1.8837,-1.4416;-2.109,1.4748,-1.4323;-.6193,1.1521,-1.6267;-.4227,2.5664,.9379;-.6913,3.4568,1.1711;-.755,2.3908,.0117;3.3011,.879,-1.3908;3.8175,.1,-1.1668;2.5145,.5179,-1.8103; 0.6382116 0.4607265 0.3825992 -24.65901 -24.65670 -24.64193 -19.17303 -19.16560 -19.15433 -19.15152 -19.14931 -19.14922 -19.14489 -19.13674 -6.87004 -1.21466 -1.17202 -1.16418 -1.07309 -1.06468 -1.04931 -1.04831 -1.04210 -1.03771 -1.02731 -1.02013 -0.60235 -0.58757 -0.58572 -0.57197 -0.56699 -0.56365 -0.56153 -0.56041 -0.55270 -0.53841 -0.51546 -0.50566 -0.45704 -0.45484 -0.44649 -0.43674 -0.42726 -0.42330 -0.42008 -0.41660 -0.41091 -0.40152 -0.39431 -0.38935 -0.37890 -0.37522 -0.36789 -0.35285 -0.34983 -0.34363 -0.34227 -0.33721 -0.33525 -0.02542 -0.00527 0.01408 0.02143 0.04714 0.05098 0.06186 0.06746 0.08068 0.09343 0.09727 0.10791 0.11316 0.12126 0.12761 0.13146 0.13706 0.13994 0.14633 0.15425 0.16344 0.16529 0.17055 0.17952 0.18283 0.19025 0.19460 0.19627 0.20622 0.20808 0.21489 0.21740 0.22644 0.23474 0.24081 0.24150 0.24714 0.25293 0.25517 0.26188 0.26672 0.27376 0.27628 0.28074 0.28692 0.29326 0.29777 0.30459 0.31185 0.31757 0.32750 0.32962 0.34506 0.35438 0.36061 0.37393 0.39133 0.40448 0.40973 0.42015 0.42692 0.44145 0.45000 0.45746 0.47174 0.48698 0.49690 0.50352 0.50995 0.52649 0.53278 0.54162 0.54546 0.55501 0.56048 0.56720 0.57267 0.58470 0.58772 0.60112 0.61412 0.62578 0.63075 0.64320 0.65463 0.67064 0.68418 0.78937 0.91168 0.91933 0.92882 0.93419 0.95468 0.96202 0.96897 0.97826 0.98094 0.99576 1.00279 1.00906 1.01996 1.02137 1.03463 1.04355 1.04480 1.05878 1.06218 1.06556 1.07289 1.08945 1.11273 1.12565 1.15512 1.18383 1.21394 1.22045 1.24272 1.25223 1.26550 1.27118 1.28070 1.28206 1.29620 1.31106 1.31651 1.33394 1.33955 1.34825 1.35635 1.36825 1.37764 1.38466 1.38723 1.40793 1.42516 1.43136 1.44459 1.45281 1.46107 1.46336 1.46950 1.49387 1.50555 1.52084 1.52997 1.54133 1.55093 1.55903 1.58696 1.59792 1.60995 1.64199 1.65065 1.65515 1.68237 1.70038 1.71327 1.71653 1.72872 1.73500 1.75440 1.76932 1.82241 1.82700 1.83678 1.94855 1.97186 1.99935 2.00173 2.01376 2.03133 2.07950 2.09306 2.11470 2.14691 2.17400 2.18940 2.24680 2.25918 2.26631 2.28113 2.28505 2.32940 2.37787 2.38933 2.40025 2.42787 2.45379 2.48693 2.52503 2.53990 2.57120 2.60224 2.63321 2.65509 2.66584 2.69222 2.70744 2.73658 2.75103 2.78789 2.83073 2.86599 2.91731 3.06331 3.07010 3.07915 3.09527 3.10270 3.10767 3.11488 3.12709 3.12782 3.13586 3.14630 3.16502 3.18159 3.18970 3.23633 3.26961 3.29645 3.29690 3.30060 3.30763 3.31506 3.33534 3.34810 3.46230 3.60506 3.65542 3.67100 3.69214 3.69282 3.69935 3.74452 3.77289 3.79584 3.80362 3.80626 3.81288 3.83222 3.83917 3.85860 3.87409 3.87730 3.88325 3.89094 3.90824 3.91654 3.92984 3.93833 3.96280 3.97660 4.09567 4.25273 4.27333 4.39933 4.65777 4.66375 4.96465 4.98022 4.98903 4.99649 5.00300 5.00862 5.01695 5.10128 5.33162 5.34303 5.36844 5.38673 5.39532 5.43122 5.46840 5.56793 5.58813 5.63086 5.64850 5.65526 5.66178 5.68924 5.69728 5.77724 6.33016 6.33536 6.36853 6.40764 6.42901 6.45851 6.49810 6.62605 6.65801 14.58201 49.85083 49.87106 49.87424 49.88399 49.89799 49.91889 49.93336 49.97374 66.82680 66.84280 66.86090 1-A. -3.9421 0.6319 -0.5908 4.0359 -68.4758 -73.8256 -77.2159 8.1955 -0.6049 4.1878 4.6966 -0.6532 -4.0435 8.1955 -0.6049 4.1878 -19.2798 28.0440 -32.5790 -38.6460 -50.7629 -13.1996 -21.3075 -11.9074 28.3830 -0.7120 -1738.6379 -986.3706 -716.5184 69.0792 18.4851 31.5973 65.2690 55.5020 20.5888 -491.9621 -379.9872 -307.1335 13.4602 -39.0416 -5.6178 0 0 0 0 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:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; 0.000000 1.367802 0.000000 1.435847 2.288869 0.000000 1.408727 2.322687 2.310100 0.000000 1.505122 2.348160 2.389008 2.342563 0.000000 2.140343 3.237038 2.818445 2.485960 1.018647 0.000000 2.152649 2.777596 2.564415 3.256049 1.038958 1.637846 0.000000 3.445064 3.735247 3.082496 4.758466 2.950756 3.490816 1.994502 0.000000 2.892876 4.045176 3.295941 1.760967 3.311182 2.862203 4.171760 5.699921 0.000000 5.008268 6.281116 4.373685 4.510083 5.332530 4.752665 5.699118 6.428242 3.272619 0.000000 5.588379 6.785212 4.898506 4.999435 6.091509 5.578586 6.493127 7.161891 3.776188 0.961312 0.000000 3.493130 4.721177 3.850273 3.444013 2.566279 1.556213 2.934590 4.475103 2.941844 4.139455 5.050740 0.000000 3.615512 4.920135 3.896268 3.226681 3.058732 2.095982 3.592190 5.107786 2.262619 3.406136 4.276777 0.971446 0.000000 4.529534 5.810910 4.159534 3.829681 4.851786 4.233764 5.370648 6.380482 2.400606 0.975618 1.555936 3.645105 2.799818 0.000000 3.847503 5.087324 3.884069 4.027513 2.917962 2.040476 2.969718 4.118568 3.563889 4.011056 4.963873 0.977913 1.578127 3.742455 0.000000 3.422320 3.895238 3.325036 4.619126 2.521731 2.895088 1.491437 0.980385 5.409864 6.281843 7.094848 3.770669 4.516035 6.159768 3.425727 0.000000 3.775957 4.506486 3.470926 4.814190 2.870581 2.929273 1.979101 1.577274 5.299107 5.723591 6.569535 3.412133 4.134832 5.695409 2.846778 0.976834 0.000000 3.735434 4.959634 3.983157 2.717959 3.929548 3.273079 4.708972 6.199485 0.977006 2.780698 3.323713 2.853524 1.961833 1.830987 3.419474 5.834302 5.574959 0.000000 4.393067 5.512927 4.815644 3.212985 4.565637 3.905504 5.423568 7.035589 1.554515 3.475126 3.885626 3.439188 2.560381 2.504540 4.120890 6.626221 6.405705 0.962609 0.000000 3.941808 5.074957 2.837360 4.294703 4.112868 3.860147 4.002037 4.018975 4.048610 2.758069 3.397813 3.797416 3.678837 3.155727 3.270818 4.082723 3.499366 4.086753 5.041086 0.000000 4.236606 5.455530 3.268774 4.265918 4.489810 4.093738 4.574391 4.884360 3.653507 1.788759 2.438094 3.799022 3.438928 2.294394 3.389871 4.863858 4.276833 3.525607 4.441119 0.979387 0.000000 3.108218 4.173389 1.901089 3.557934 3.515956 3.453431 3.477718 3.585078 3.638108 3.105312 3.682436 3.758339 3.666095 3.283633 3.416938 3.749696 3.384247 3.901923 4.857000 0.968386 1.550364 0.000000 4.423556 5.526042 3.936908 5.023705 3.642856 3.178255 3.181562 3.306693 4.857508 4.436273 5.334529 2.785705 3.283674 4.550567 1.862673 2.818879 1.892520 4.806758 5.650662 2.624779 3.163146 3.002865 0.000000 5.382479 6.468950 4.834685 5.963789 4.578887 4.087195 4.066111 3.957559 5.683770 4.863440 5.738544 3.510291 3.976415 5.100355 2.537538 3.495609 2.522486 5.528537 6.346357 3.150308 3.641630 3.711714 0.962057 0.000000 4.174484 5.323711 3.427585 4.708528 3.736003 3.334766 3.390364 3.424922 4.492060 3.691469 4.533067 3.043959 3.288416 3.923129 2.225787 3.178557 2.348126 4.455465 5.365539 1.638095 2.235978 2.138995 1.000107 1.580992 0.000000 3.550944 3.483749 2.819894 4.877466 3.810538 4.520991 3.174002 1.811778 6.038816 6.655675 7.201631 5.648332 6.062005 6.677727 5.372503 2.748487 3.212390 6.669715 7.526182 4.219216 5.078525 3.569829 4.561955 5.222330 4.305497 0.000000 3.914437 3.495491 3.400005 5.258007 4.261489 5.094143 3.680811 2.445971 6.601060 7.473042 7.984423 6.353229 6.781101 7.441530 6.163064 3.350698 3.976054 7.311529 8.122177 5.130388 5.955742 4.421340 5.457604 6.128345 5.243855 0.962299 0.000000 2.799597 2.832513 1.941901 4.047340 3.360963 4.058295 2.960145 2.205274 5.220834 5.949518 6.451616 5.210776 5.500995 5.919502 5.032924 2.968640 3.361128 5.890840 6.735483 3.727424 4.486296 2.937413 4.462039 5.221363 4.072928 0.969494 1.540578 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:.8649,-1.4963,-.0461;2.0041,-2.2329,-.2211;.7395,-.5488,-1.1177;-.3073,-2.2761,.0036;.947,-.7431,1.2544;.0515,-.415,1.6122;1.5586,.0962,1.2252;2.694,1.4087,.2423;-1.9986,-1.8264,.199;-3.4663,.6141,-1.4133;-3.9554,.3417,-2.1947;-1.2441,.3177,2.0665;-2.0117,-.0459,1.5951;-3.3932,-.1697,-.837;-1.1231,1.245,1.7804;2.231,1.4221,1.1064;1.4992,2.0653,1.0356;-2.8396,-1.3808,.4197;-3.4065,-2.0481,.8196;-.9379,1.7152,-1.4511;-1.8593,1.3916,-1.5253;-.3796,.9289,-1.5396;-.2912,2.6654,.9086;-.5078,3.5933,1.0413;-.5659,2.4252,-.0225;3.186,.8247,-1.4006;4.0004,.326,-1.5194;2.4663,.2033,-1.5902; 0.6407083 0.4677429 0.3852782 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 -1.55092296e+00 2.48626069e-01 -2.32427434e-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 0.004010253 -0.000723930 0.000687211 0.000902800 -0.006428305 -0.005349792 -0.005773880 0.007715271 -0.005602338 0.000053683 0.001693054 0.007245772 0.002545263 0.001432344 -0.000496328 -0.001350841 -0.003547527 -0.001648192 -0.001117373 -0.001594175 0.003900913 -0.001283187 0.000136295 -0.001968867 0.000301229 -0.004495772 -0.001224733 0.000664068 0.002655677 -0.002451686 -0.003393430 -0.000638289 0.001939214 0.001480796 0.000313301 0.000509468 -0.002116457 0.000809120 0.002938300 0.002237507 -0.002226055 0.002277071 -0.000662226 0.001673569 -0.000946078 0.001414258 0.000240776 -0.001438331 -0.000783840 0.002470581 0.000174269 0.000332335 0.004544433 -0.002860069 0.000663224 -0.000483854 0.003467064 0.000159064 0.002124902 -0.001700407 -0.000853062 0.000255391 0.001100526 0.000155473 -0.005909387 0.000331024 0.003900301 -0.003089406 -0.000131496 0.000140677 0.003214693 -0.001431057 -0.001602321 0.001017721 -0.000060934 0.002026331 0.003005538 -0.001796347 0.001056688 -0.004237567 0.000058121 -0.003107335 0.000071602 0.004477702 0.007715271 0.002689125 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512549173131 -936.512550038633 -0.000000865503 -936.512550030030 0.000000008604 -936.512550054936 -0.000000024907 -936.512550055077 -0.000000000141 -936.512550055065 0.000000000012 -936.512550055 6 9.336490347446e+02 -4.123410730818e+03 1.301993783188e+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) PT18780.500S Fri May 5 10:29:03 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 0.961267 -0.350506 -0.442527 -0.383177 -0.857455 0.515083 0.484395 0.402324 0.303474 -0.665813 0.274602 -0.643498 0.330828 0.388385 0.358100 -0.695671 0.361156 -0.658228 0.301936 -0.638639 0.410107 0.274152 -0.770923 0.312136 0.418838 -0.519310 0.261934 0.267029 -0.00000 -24.66474 -24.66400 -24.64448 -19.17314 -19.17300 -19.14862 -19.14652 -19.14553 -19.14502 -19.13761 -19.12848 -6.87849 -1.21671 -1.17705 -1.16686 -1.07612 -1.06300 -1.04221 -1.03821 -1.03652 -1.03072 -1.02065 -1.01278 -0.60669 -0.59022 -0.58658 -0.56960 -0.56518 -0.56284 -0.55720 -0.55137 -0.54921 -0.53440 -0.51579 -0.50751 -0.45416 -0.45166 -0.44667 -0.43558 -0.42897 -0.42234 -0.41565 -0.41370 -0.40963 -0.39599 -0.39250 -0.38816 -0.38224 -0.37698 -0.36723 -0.34907 -0.34268 -0.34198 -0.33970 -0.33225 -0.32739 -0.02210 -0.00084 0.01667 0.02438 0.04713 0.05130 0.06561 0.07025 0.08637 0.09237 0.09856 0.11237 0.11641 0.12322 0.12850 0.13512 0.14176 0.14338 0.14954 0.15291 0.16469 0.16725 0.17682 0.18005 0.18614 0.18954 0.19943 0.20436 0.21285 0.21647 0.21794 0.22092 0.22408 0.23216 0.23877 0.24445 0.24942 0.25461 0.25734 0.26932 0.27362 0.27532 0.28141 0.28340 0.29056 0.29296 0.30137 0.30199 0.30751 0.31868 0.32163 0.32902 0.34817 0.34855 0.36169 0.37265 0.37737 0.38919 0.39760 0.41017 0.43164 0.44239 0.45640 0.46456 0.47668 0.48003 0.49317 0.50201 0.51150 0.52184 0.53845 0.53947 0.54584 0.54880 0.56522 0.56955 0.57793 0.58426 0.59360 0.60443 0.61495 0.62814 0.63353 0.65674 0.65885 0.66855 0.67824 0.79673 0.91325 0.92333 0.93480 0.94995 0.95703 0.97188 0.97524 0.98749 0.99008 0.99892 1.01142 1.02211 1.02411 1.03664 1.03986 1.04311 1.05274 1.05887 1.06616 1.07575 1.08690 1.09579 1.12945 1.13604 1.13922 1.17486 1.21750 1.23284 1.24867 1.25997 1.26780 1.27203 1.29213 1.29924 1.30950 1.31348 1.32421 1.33214 1.33715 1.34774 1.35670 1.36922 1.38030 1.38818 1.39412 1.41157 1.42364 1.42728 1.43735 1.44230 1.44465 1.46202 1.47777 1.49031 1.50021 1.51100 1.52575 1.54310 1.55595 1.55675 1.57371 1.59396 1.60657 1.60959 1.64121 1.64944 1.68262 1.70395 1.71971 1.72555 1.74006 1.74919 1.75701 1.76502 1.81881 1.83634 1.85100 1.97517 1.98686 2.00431 2.00783 2.01664 2.03045 2.07952 2.13079 2.14922 2.16900 2.20263 2.22019 2.24963 2.25301 2.26469 2.28106 2.30163 2.31838 2.35137 2.37447 2.38619 2.41557 2.44349 2.47079 2.48391 2.49532 2.52460 2.62538 2.63608 2.65751 2.66559 2.69231 2.70778 2.73078 2.73346 2.75869 2.83069 2.86131 2.88064 3.05997 3.06350 3.09253 3.09287 3.10959 3.11339 3.11591 3.13206 3.13823 3.14513 3.15657 3.17992 3.18755 3.19536 3.23345 3.26422 3.28969 3.29754 3.29825 3.30871 3.31490 3.33191 3.34270 3.44572 3.61982 3.66415 3.68642 3.69319 3.69868 3.71062 3.73932 3.77040 3.78918 3.79826 3.80523 3.81187 3.83135 3.83907 3.86563 3.87177 3.87763 3.88521 3.89377 3.90150 3.91458 3.92887 3.93180 3.95034 3.97409 4.07609 4.23179 4.25352 4.37813 4.64859 4.65883 4.95438 4.98232 4.98554 4.98656 4.99302 5.01111 5.04132 5.10250 5.32785 5.34869 5.36418 5.37584 5.40466 5.43342 5.45824 5.54461 5.61663 5.62669 5.64233 5.65262 5.65589 5.68700 5.69701 5.73811 6.33030 6.33286 6.36076 6.40579 6.42803 6.46463 6.53364 6.64481 6.66478 14.56303 49.84627 49.85969 49.87188 49.88212 49.90001 49.92381 49.94136 49.96805 66.82358 66.84029 66.85387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983836 -0.310161 -0.450717 -0.420929 -0.831817 0.513116 0.478001 0.383474 0.305436 -0.664992 0.282349 -0.640723 0.332365 0.374582 0.343750 -0.666572 0.353590 -0.654067 0.301906 -0.637310 0.397258 0.274293 -0.744954 0.314974 0.398066 -0.569144 0.270660 0.283729 -0.00000 -1.57105710e+00 2.46262378e-01 -3.15662963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9932 0.6259 -0.8023 4.1209 -59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710 11.1558 -3.2117 -7.9441 8.6145 -1.7919 3.8710 -21.1996 38.0729 -28.6539 -37.1917 -42.1742 -36.0090 -18.2605 -14.3442 25.7515 3.7225 -1424.3321 -959.0394 -711.5895 108.6672 -29.1664 34.3605 58.2602 51.0544 17.5717 -489.1046 -334.2885 -310.1615 -9.1409 -31.0394 -13.9480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5125501 8.657E-9 1.509E-5 -6.2867186,-3.6255287,9.9122472,2.1364946,-4.0765639,3.020438 C01 [X(B1F3H16O8)] -0.7328418 1.0063256 1.0386339 0.000021479 -0.000048785 0.000023986 -0.000000058 0.000008968 0.000014132 -0.000026734 0.000028337 -0.000023798 0.000001634 0.000004987 0.000006388 -0.000013870 0.000009804 -0.000014102 0.000001882 -0.000000464 -0.000003273 0.000001561 -0.000002841 0.000019301 0.000014782 0.000002673 -0.000018346 0.000010972 -0.000022961 -0.000013946 0.000016960 0.000017105 -0.000014163 -0.000011478 -0.000009456 -0.000002780 0.000008639 -0.000010141 0.000005937 -0.000000723 -0.000000632 0.000001352 0.000012237 -0.000010916 0.000021642 -0.000027921 0.000008481 -0.000013437 0.000009189 -0.000000976 0.000010985 -0.000015810 0.000003483 -0.000004176 -0.000010862 0.000022056 -0.000019118 -0.000001066 -0.000002788 0.000007258 0.000002101 -0.000003047 -0.000021876 -0.000005222 0.000006705 0.000012168 -0.000001570 -0.000007540 0.000003140 0.000056111 -0.000020467 0.000008119 -0.000017462 0.000011469 -0.000001799 -0.000018769 0.000016271 0.000012650 -0.000012978 0.000020134 -0.000003727 0.000002103 -0.000009738 0.000003085 0.000004874 -0.000009720 0.000004396 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:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 8h2O-BF3/ CONF41 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; Optimization 8h2O-BF3/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF41/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 16 16 26 18 11 14 21 13 15 18 23 17 23 19 21 22 25 24 25 27 28 1.3678 1.4358 1.4087 1.5051 1.761 1.0186 1.039 1.5562 1.4914 0.9804 1.8118 0.977 0.9613 0.9756 1.7888 0.9714 0.9779 1.831 1.8627 0.9768 1.8925 0.9626 0.9794 0.9684 1.6381 0.9621 1.0001 0.9623 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 11 11 14 6 6 13 12 7 7 8 16 9 9 14 21 21 22 15 15 15 17 17 24 8 8 27 1 1 1 1 1 1 4 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 26 14 21 21 13 15 15 23 8 17 17 23 14 19 19 22 25 25 17 24 25 24 25 25 27 28 28 109.426 113.5457 109.5467 108.601 108.6236 106.9698 131.4332 114.6321 114.3413 105.4947 158.73 106.8905 121.9621 108.5912 109.8694 104.9545 108.1059 156.2404 105.7237 104.6768 107.3896 157.2714 114.0113 106.5363 124.4405 105.492 115.0198 107.5028 98.5893 124.772 97.4699 120.6386 104.2507 107.3475 120.585 100.5096 105.7809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 4 10 10 20 5 5 4 10 10 20 6 7 9 14 21 25 6 7 9 14 21 25 12 16 18 18 20 23 12 16 18 18 20 23 9 15 12 3 1 1 9 15 12 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 184.5933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5183 165.8057 167.8696 171.0838 168.3271 188.6948 184.6421 177.1401 168.7333 185.3262 182.4876 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 3 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 26 26 16 16 11 11 21 21 11 11 14 14 6 13 12 12 12 7 8 16 16 16 21 21 21 22 22 22 8 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 12 12 15 15 15 16 16 17 17 17 20 20 20 20 20 20 26 4 4 4 5 5 5 5 5 5 18 18 12 12 12 12 16 16 16 16 16 16 26 26 18 18 18 18 20 20 20 20 15 15 23 23 23 17 17 23 23 23 23 23 23 23 23 23 27 9 9 9 6 7 6 7 6 7 14 19 13 15 13 15 8 17 8 17 7 17 27 28 9 19 9 19 22 25 22 25 23 23 17 24 25 23 23 15 24 25 15 17 24 15 17 24 28 -179.5758 -57.6076 59.4568 -161.244 76.7512 79.2789 -42.7259 -37.7706 -159.7754 59.3973 -152.9163 15.3142 -99.4052 138.7951 24.0757 -12.3124 99.5879 -135.8044 -23.9041 9.439 -101.9067 -97.616 17.9116 87.1331 -49.8532 -45.3054 177.7083 -80.8502 164.683 42.6424 -71.8244 7.8888 -109.334 -31.4434 -168.5242 74.2741 -3.6705 108.3898 27.3999 166.8491 -72.6215 44.1207 143.2222 -85.9716 -70.3309 28.7706 159.5768 112.7812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00061 0.00064 0.00086 0.00118 0.00227 0.00274 0.00357 0.00408 0.00476 0.00547 0.00618 0.00680 0.00769 0.00825 0.00923 0.00951 0.01040 0.01110 0.01206 0.01261 0.01397 0.01503 0.01548 0.01721 0.01803 0.01941 0.01989 0.02077 0.02223 0.02365 0.02472 0.02599 0.02674 0.02956 0.03098 0.03283 0.03437 0.03624 0.04039 0.04306 0.05641 0.06150 0.06406 0.06642 0.07162 0.07455 0.07907 0.08226 0.08444 0.09513 0.10337 0.11313 0.13196 0.15020 0.19375 0.24100 0.25945 0.27873 0.28531 0.35667 0.38007 0.40620 0.42219 0.45191 0.46932 0.47184 0.48014 0.48590 0.49409 0.50050 0.50474 0.51144 0.53822 0.53988 0.54015 0.54263 0.54734 Angle between quadratic step and forces= 75.03 degrees. 1 2 3 0.00088184 0.00000161 0.00000000 0.00000172 0.00000020 0.00000020 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.58477 2.71336 2.66211 2.84427 3.32774 1.92496 1.96335 2.94082 2.81841 1.85266 3.42376 1.84627 1.81662 1.84365 3.38027 1.83577 1.84799 3.46006 3.51994 1.84595 3.57635 1.81907 1.85077 1.82998 3.09555 1.81802 1.88993 1.81848 1.83208 1.90984 1.98175 1.91195 1.89544 1.89584 1.86698 2.29394 2.00071 1.99563 1.84123 2.77036 1.86559 2.12864 1.89527 1.91758 1.83180 1.88680 2.72691 1.84523 1.82696 1.87430 2.74490 1.98987 1.85941 2.17190 1.84118 2.00747 1.87628 1.72071 2.17768 1.70117 2.10554 1.81952 1.87357 2.10461 1.75422 1.84622 3.22176 2.99356 2.89386 2.92988 2.98597 2.93786 3.29335 3.22261 3.09168 2.94495 3.23455 3.18501 -3.13419 -1.00544 1.03772 -2.81424 1.33956 1.38368 -0.74571 -0.65922 -2.78861 1.03668 -2.66889 0.26728 -1.73495 2.42243 0.42020 -0.21489 1.73814 -2.37023 -0.41720 0.16474 -1.77861 -1.70372 0.31262 1.52076 -0.87010 -0.79073 3.10160 -1.41110 2.87426 0.74425 -1.25357 0.13768 -1.90824 -0.54879 -2.94130 1.29633 -0.06406 1.89176 0.47822 2.91207 -1.26748 0.77005 2.49970 -1.50049 -1.22751 0.50214 2.78514 1.96840 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -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 -0.00013 0.00019 0.00003 0.00002 -0.00131 0.00012 -0.00024 -0.00056 0.00067 -0.00006 0.00106 0.00007 0.00004 0.00008 -0.00029 0.00000 0.00009 -0.00094 -0.00166 -0.00000 0.00031 0.00002 0.00007 0.00002 -0.00017 0.00003 0.00009 0.00001 0.00002 0.00011 -0.00008 0.00014 0.00004 -0.00019 -0.00003 0.00028 0.00019 0.00029 -0.00014 -0.00104 -0.00012 -0.00210 0.00014 0.00003 0.00010 0.00004 0.00043 0.00033 0.00020 -0.00009 -0.00024 0.00006 0.00003 -0.00036 -0.00003 -0.00089 0.00034 0.00010 0.00013 -0.00018 0.00039 -0.00046 -0.00020 0.00055 -0.00001 -0.00003 0.00013 -0.00033 0.00062 0.00003 0.00041 -0.00004 -0.00014 -0.00034 -0.00044 0.00000 -0.00023 -0.00011 -0.00124 -0.00112 -0.00134 0.00058 0.00038 0.00048 0.00027 0.00054 0.00034 0.00045 -0.00041 0.00044 0.00029 0.00086 0.00071 -0.00026 -0.00013 -0.00054 -0.00042 0.00290 0.00256 -0.00404 -0.00382 -0.00250 -0.00211 0.00035 0.00073 0.00166 0.00150 -0.00001 -0.00016 -0.00225 -0.00235 0.00204 0.00119 0.00155 0.00160 0.00202 -0.00149 -0.00083 -0.00124 -0.00006 -0.00002 -0.00002 0.00021 0.00025 0.00025 0.00026 -0.00013 0.00019 0.00003 0.00002 -0.00131 0.00012 -0.00024 -0.00056 0.00067 -0.00006 0.00106 0.00007 0.00004 0.00008 -0.00029 0.00000 0.00009 -0.00094 -0.00166 -0.00000 0.00031 0.00002 0.00007 0.00002 -0.00017 0.00003 0.00009 0.00001 0.00002 0.00011 -0.00008 0.00014 0.00004 -0.00019 -0.00003 0.00028 0.00019 0.00029 -0.00014 -0.00104 -0.00012 -0.00210 0.00014 0.00003 0.00010 0.00004 0.00043 0.00033 0.00020 -0.00009 -0.00024 0.00006 0.00003 -0.00036 -0.00003 -0.00089 0.00034 0.00010 0.00013 -0.00018 0.00039 -0.00046 -0.00020 0.00055 -0.00001 -0.00003 0.00013 -0.00033 0.00062 0.00003 0.00041 -0.00004 -0.00014 -0.00034 -0.00044 0.00000 -0.00024 -0.00011 -0.00124 -0.00112 -0.00134 0.00058 0.00038 0.00048 0.00027 0.00054 0.00034 0.00045 -0.00041 0.00044 0.00029 0.00086 0.00070 -0.00026 -0.00013 -0.00054 -0.00042 0.00290 0.00256 -0.00404 -0.00382 -0.00250 -0.00211 0.00035 0.00073 0.00166 0.00150 -0.00001 -0.00016 -0.00225 -0.00235 0.00204 0.00119 0.00155 0.00160 0.00202 -0.00149 -0.00083 -0.00124 -0.00006 -0.00002 -0.00002 0.00021 0.00025 0.00025 0.00026 2.58464 2.71355 2.66214 2.84428 3.32643 1.92508 1.96311 2.94026 2.81908 1.85260 3.42483 1.84635 1.81665 1.84373 3.37997 1.83577 1.84808 3.45913 3.51828 1.84595 3.57665 1.81908 1.85085 1.83000 3.09538 1.81806 1.89002 1.81849 1.83210 1.90996 1.98166 1.91209 1.89549 1.89565 1.86694 2.29422 2.00090 1.99592 1.84109 2.76932 1.86547 2.12653 1.89542 1.91761 1.83190 1.88685 2.72734 1.84555 1.82716 1.87422 2.74466 1.98993 1.85944 2.17154 1.84115 2.00658 1.87662 1.72081 2.17781 1.70099 2.10593 1.81906 1.87336 2.10516 1.75421 1.84619 3.22189 2.99323 2.89448 2.92991 2.98639 2.93782 3.29321 3.22227 3.09124 2.94495 3.23432 3.18490 -3.13543 -1.00656 1.03638 -2.81366 1.33994 1.38415 -0.74543 -0.65868 -2.78827 1.03713 -2.66930 0.26772 -1.73466 2.42329 0.42090 -0.21515 1.73801 -2.37078 -0.41762 0.16764 -1.77605 -1.70776 0.30879 1.51826 -0.87221 -0.79038 3.10233 -1.40944 2.87576 0.74424 -1.25373 0.13544 -1.91059 -0.54675 -2.94011 1.29787 -0.06247 1.89378 0.47673 2.91123 -1.26872 0.77000 2.49968 -1.50050 -1.22729 0.50239 2.78539 1.96867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003696 0.000882 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.483415e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.2854062897 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) -0.0300434592 0.000000 1.367802 0.000000 1.435847 2.288869 0.000000 1.408727 2.322687 2.310100 0.000000 1.505122 2.348160 2.389008 2.342563 0.000000 2.140343 3.237038 2.818445 2.485960 1.018647 0.000000 2.152649 2.777596 2.564415 3.256049 1.038958 1.637846 0.000000 3.445064 3.735247 3.082496 4.758466 2.950756 3.490816 1.994502 0.000000 2.892876 4.045176 3.295941 1.760967 3.311182 2.862203 4.171760 5.699921 0.000000 5.008268 6.281116 4.373685 4.510083 5.332530 4.752665 5.699118 6.428242 3.272619 0.000000 5.588379 6.785212 4.898506 4.999435 6.091509 5.578586 6.493127 7.161891 3.776188 0.961312 0.000000 3.493130 4.721177 3.850273 3.444013 2.566279 1.556213 2.934590 4.475103 2.941844 4.139455 5.050740 0.000000 3.615512 4.920135 3.896268 3.226681 3.058732 2.095982 3.592190 5.107786 2.262619 3.406136 4.276777 0.971446 0.000000 4.529534 5.810910 4.159534 3.829681 4.851786 4.233764 5.370648 6.380482 2.400606 0.975618 1.555936 3.645105 2.799818 0.000000 3.847503 5.087324 3.884069 4.027513 2.917962 2.040476 2.969718 4.118568 3.563889 4.011056 4.963873 0.977913 1.578127 3.742455 0.000000 3.422320 3.895238 3.325036 4.619126 2.521731 2.895088 1.491437 0.980385 5.409864 6.281843 7.094848 3.770669 4.516035 6.159768 3.425727 0.000000 3.775957 4.506486 3.470926 4.814190 2.870581 2.929273 1.979101 1.577274 5.299107 5.723591 6.569535 3.412133 4.134832 5.695409 2.846778 0.976834 0.000000 3.735434 4.959634 3.983157 2.717959 3.929548 3.273079 4.708972 6.199485 0.977006 2.780698 3.323713 2.853524 1.961833 1.830987 3.419474 5.834302 5.574959 0.000000 4.393067 5.512927 4.815644 3.212985 4.565637 3.905504 5.423568 7.035589 1.554515 3.475126 3.885626 3.439188 2.560381 2.504540 4.120890 6.626221 6.405705 0.962609 0.000000 3.941808 5.074957 2.837360 4.294703 4.112868 3.860147 4.002037 4.018975 4.048610 2.758069 3.397813 3.797416 3.678837 3.155727 3.270818 4.082723 3.499366 4.086753 5.041086 0.000000 4.236606 5.455530 3.268774 4.265918 4.489810 4.093738 4.574391 4.884360 3.653507 1.788759 2.438094 3.799022 3.438928 2.294394 3.389871 4.863858 4.276833 3.525607 4.441119 0.979387 0.000000 3.108218 4.173389 1.901089 3.557934 3.515956 3.453431 3.477718 3.585078 3.638108 3.105312 3.682436 3.758339 3.666095 3.283633 3.416938 3.749696 3.384247 3.901923 4.857000 0.968386 1.550364 0.000000 4.423556 5.526042 3.936908 5.023705 3.642856 3.178255 3.181562 3.306693 4.857508 4.436273 5.334529 2.785705 3.283674 4.550567 1.862673 2.818879 1.892520 4.806758 5.650662 2.624779 3.163146 3.002865 0.000000 5.382479 6.468950 4.834685 5.963789 4.578887 4.087195 4.066111 3.957559 5.683770 4.863440 5.738544 3.510291 3.976415 5.100355 2.537538 3.495609 2.522486 5.528537 6.346357 3.150308 3.641630 3.711714 0.962057 0.000000 4.174484 5.323711 3.427585 4.708528 3.736003 3.334766 3.390364 3.424922 4.492060 3.691469 4.533067 3.043959 3.288416 3.923129 2.225787 3.178557 2.348126 4.455465 5.365539 1.638095 2.235978 2.138995 1.000107 1.580992 0.000000 3.550944 3.483749 2.819894 4.877466 3.810538 4.520991 3.174002 1.811778 6.038816 6.655675 7.201631 5.648332 6.062005 6.677727 5.372503 2.748487 3.212390 6.669715 7.526182 4.219216 5.078525 3.569829 4.561955 5.222330 4.305497 0.000000 3.914437 3.495491 3.400005 5.258007 4.261489 5.094143 3.680811 2.445971 6.601060 7.473042 7.984423 6.353229 6.781101 7.441530 6.163064 3.350698 3.976054 7.311529 8.122177 5.130388 5.955742 4.421340 5.457604 6.128345 5.243855 0.962299 0.000000 2.799597 2.832513 1.941901 4.047340 3.360963 4.058295 2.960145 2.205274 5.220834 5.949518 6.451616 5.210776 5.500995 5.919502 5.032924 2.968640 3.361128 5.890840 6.735483 3.727424 4.486296 2.937413 4.462039 5.221363 4.072928 0.969494 1.540578 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:.8649,-1.4963,-.0461;2.0041,-2.2329,-.2211;.7395,-.5488,-1.1177;-.3073,-2.2761,.0036;.947,-.7431,1.2544;.0515,-.415,1.6122;1.5586,.0962,1.2252;2.694,1.4087,.2423;-1.9986,-1.8264,.199;-3.4663,.6141,-1.4133;-3.9554,.3417,-2.1947;-1.2441,.3177,2.0665;-2.0117,-.0459,1.5951;-3.3932,-.1697,-.837;-1.1231,1.245,1.7804;2.231,1.4221,1.1064;1.4992,2.0653,1.0356;-2.8396,-1.3808,.4197;-3.4065,-2.0481,.8196;-.9379,1.7152,-1.4511;-1.8593,1.3916,-1.5253;-.3796,.9289,-1.5396;-.2912,2.6654,.9086;-.5078,3.5933,1.0413;-.5659,2.4252,-.0225;3.186,.8247,-1.4006;4.0004,.326,-1.5194;2.4663,.2033,-1.5902; 0.6407083 0.4677429 0.3852782 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 -936.512550055097 -936.512550055 1 9.336490373371e+02 -4.123410724107e+03 1.301993773884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.38% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.07D+01 1.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.47D+00 2.19D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.35D-02 1.83D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.49D-04 1.25D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D-07 4.16D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-13 3.16D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.23D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.326 1.985 83.785 -1.565 1.141 77.151 104.192 0.971 100.033 -1.417 1.143 92.806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7512.800S Fri May 5 10:44:43 2023 -24.66474 -24.66400 -24.64448 -19.17314 -19.17300 -19.14862 -19.14652 -19.14553 -19.14502 -19.13761 -19.12848 -6.87849 -1.21671 -1.17705 -1.16686 -1.07612 -1.06300 -1.04221 -1.03821 -1.03652 -1.03072 -1.02065 -1.01278 -0.60669 -0.59022 -0.58658 -0.56960 -0.56518 -0.56284 -0.55720 -0.55137 -0.54921 -0.53440 -0.51579 -0.50751 -0.45416 -0.45166 -0.44667 -0.43558 -0.42897 -0.42234 -0.41565 -0.41370 -0.40963 -0.39599 -0.39250 -0.38816 -0.38224 -0.37698 -0.36723 -0.34907 -0.34268 -0.34198 -0.33970 -0.33225 -0.32739 -0.02210 -0.00084 0.01667 0.02438 0.04713 0.05130 0.06561 0.07025 0.08637 0.09237 0.09856 0.11237 0.11641 0.12322 0.12850 0.13512 0.14176 0.14338 0.14954 0.15291 0.16469 0.16725 0.17682 0.18005 0.18614 0.18954 0.19943 0.20436 0.21285 0.21647 0.21794 0.22092 0.22408 0.23216 0.23877 0.24445 0.24942 0.25461 0.25734 0.26932 0.27362 0.27532 0.28141 0.28340 0.29056 0.29296 0.30137 0.30199 0.30751 0.31868 0.32163 0.32902 0.34817 0.34855 0.36169 0.37265 0.37737 0.38919 0.39760 0.41017 0.43164 0.44239 0.45640 0.46456 0.47668 0.48003 0.49317 0.50201 0.51150 0.52184 0.53845 0.53947 0.54584 0.54880 0.56522 0.56955 0.57793 0.58426 0.59360 0.60443 0.61495 0.62814 0.63353 0.65674 0.65885 0.66855 0.67824 0.79673 0.91325 0.92333 0.93480 0.94995 0.95703 0.97188 0.97524 0.98749 0.99008 0.99892 1.01142 1.02211 1.02411 1.03664 1.03986 1.04311 1.05274 1.05887 1.06616 1.07575 1.08690 1.09579 1.12945 1.13604 1.13922 1.17486 1.21750 1.23284 1.24867 1.25997 1.26780 1.27203 1.29213 1.29924 1.30950 1.31348 1.32421 1.33214 1.33715 1.34774 1.35670 1.36922 1.38030 1.38818 1.39412 1.41157 1.42364 1.42728 1.43735 1.44230 1.44465 1.46202 1.47777 1.49031 1.50021 1.51100 1.52575 1.54310 1.55595 1.55675 1.57371 1.59396 1.60657 1.60959 1.64121 1.64944 1.68262 1.70395 1.71971 1.72555 1.74006 1.74919 1.75701 1.76502 1.81881 1.83634 1.85100 1.97517 1.98686 2.00431 2.00783 2.01664 2.03045 2.07952 2.13079 2.14922 2.16900 2.20263 2.22019 2.24963 2.25301 2.26469 2.28106 2.30163 2.31838 2.35137 2.37447 2.38619 2.41557 2.44349 2.47079 2.48391 2.49532 2.52460 2.62538 2.63608 2.65751 2.66559 2.69231 2.70778 2.73078 2.73346 2.75869 2.83069 2.86131 2.88064 3.05997 3.06350 3.09253 3.09287 3.10959 3.11339 3.11591 3.13206 3.13823 3.14513 3.15657 3.17992 3.18755 3.19536 3.23345 3.26422 3.28969 3.29754 3.29825 3.30871 3.31490 3.33191 3.34270 3.44572 3.61982 3.66415 3.68642 3.69319 3.69868 3.71062 3.73932 3.77040 3.78918 3.79826 3.80523 3.81187 3.83135 3.83907 3.86563 3.87177 3.87763 3.88521 3.89377 3.90150 3.91458 3.92887 3.93180 3.95034 3.97409 4.07609 4.23179 4.25352 4.37813 4.64859 4.65883 4.95438 4.98232 4.98554 4.98656 4.99302 5.01111 5.04132 5.10250 5.32785 5.34869 5.36418 5.37584 5.40466 5.43342 5.45824 5.54461 5.61663 5.62669 5.64233 5.65262 5.65589 5.68700 5.69701 5.73811 6.33030 6.33286 6.36076 6.40579 6.42803 6.46463 6.53364 6.64481 6.66478 14.56303 49.84627 49.85969 49.87188 49.88212 49.90001 49.92381 49.94136 49.96805 66.82358 66.84029 66.85387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983836 -0.310161 -0.450717 -0.420929 -0.831817 0.513116 0.478001 0.383474 0.305436 -0.664992 0.282349 -0.640723 0.332365 0.374582 0.343750 -0.666572 0.353590 -0.654067 0.301906 -0.637310 0.397258 0.274293 -0.744954 0.314974 0.398066 -0.569144 0.270660 0.283729 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.983836 -0.310161 -0.450717 -0.420929 0.159300 -0.008061 0.035392 0.070492 -0.046724 0.034241 -0.031914 -0.014755 -0.00000 -1.57105695e+00 2.46262268e-01 -3.15663268e-01 9.13257902e+01 1.98543224e+00 8.37853259e+01 -1.56492040e+00 1.14062457e+00 7.71507580e+01 -3.8633 -0.0011 -0.0008 0.0005 2.4907 5.4545 32.8277 36.5814 44.1374 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 32.8275 36.5774 44.1373 62.4443 63.3763 67.9162 87.4418 106.0596 112.4978 144.6516 148.6433 161.7960 173.8886 187.9501 210.0573 221.0013 228.3147 233.8513 237.0709 247.9886 260.4786 278.0091 310.9986 327.5767 332.2592 364.9555 378.6375 383.0503 394.2831 413.6373 469.0749 487.6007 494.2310 515.2197 517.9316 551.9344 563.1523 619.5265 635.1636 657.7574 716.4138 734.3449 747.6523 780.6308 830.1558 850.3148 864.7753 926.4110 998.2908 1002.2101 1052.2906 1129.5024 1220.2446 1360.2022 1622.9221 1631.0328 1636.8024 1653.7427 1660.1364 1681.3530 1701.2408 1824.7656 2478.2814 2842.4127 3135.8570 3519.4894 3528.2692 3559.7915 3588.2656 3610.5903 3622.1747 3709.5397 3733.9469 3770.2547 3875.9396 3876.4272 3886.3716 3890.4694 5.4107 8.0187 5.1762 6.3318 6.3975 6.4130 7.3971 8.3125 7.9829 6.5583 6.1111 5.2528 5.9192 5.0928 4.6088 1.1696 2.7271 1.6447 5.7422 4.3444 7.1859 7.8612 1.1254 2.7489 1.4954 4.8974 1.1534 1.2189 3.7491 1.1220 1.0722 2.2275 3.9006 1.7019 4.4789 1.2583 1.1583 1.0850 1.0828 1.0951 1.0486 2.8997 1.4176 1.0750 1.0691 1.0621 1.0750 8.2936 1.2916 3.2884 1.0494 2.9555 1.3601 1.2069 1.0788 1.0824 1.0734 1.0755 1.0700 1.0692 1.0666 1.0622 1.1040 1.0639 1.0686 1.0549 1.0620 1.0603 1.0594 1.0696 1.0616 1.0739 1.0541 1.0671 1.0694 1.0661 1.0746 1.0701 0.0034 0.0063 0.0059 0.0145 0.0151 0.0174 0.0333 0.0551 0.0595 0.0809 0.0796 0.0810 0.1055 0.1060 0.1198 0.0337 0.0838 0.0530 0.1901 0.1574 0.2873 0.3580 0.0641 0.1738 0.0973 0.3843 0.0974 0.1054 0.3434 0.1131 0.1390 0.3120 0.5614 0.2662 0.7079 0.2259 0.2164 0.2454 0.2574 0.2792 0.3171 0.9213 0.4669 0.3860 0.4341 0.4525 0.4737 4.1937 0.7584 1.9460 0.6846 2.2215 1.1932 1.3156 1.6741 1.6965 1.6943 1.7330 1.7374 1.7808 1.8188 2.0838 3.9949 5.0644 6.1913 7.6988 7.7893 7.9163 8.0368 8.2156 8.2063 8.7064 8.6593 8.9368 9.4659 9.4387 9.5631 9.5428 4.4395 0.5170 4.8072 1.8368 0.6676 2.3905 1.1188 0.7460 0.7490 3.0136 14.5002 6.8314 8.4513 1.4069 4.5308 149.0186 25.2572 112.8105 3.1458 34.5082 17.1319 16.8736 55.5094 25.9893 20.5214 51.4276 15.0132 46.8796 36.4911 57.9501 37.9885 3.9930 22.9996 29.4747 12.1838 142.3584 218.4352 101.4959 187.7188 110.1910 77.8317 104.0119 261.7774 75.7498 201.6911 138.2028 123.1970 237.2357 105.2790 407.9907 32.1732 276.8899 446.6232 59.1744 84.3052 116.3607 111.0260 2.1037 29.9904 16.8335 19.6667 161.1634 2079.6059 1337.2445 1180.9304 390.8027 428.4809 472.4714 610.1354 706.6266 321.2250 591.8023 258.8451 356.6746 120.9087 64.0758 106.9309 89.7897 0.00 0.06 -0.05 0.02 0.09 -0.06 0.01 0.10 -0.02 0.02 0.04 -0.10 -0.02 0.02 -0.03 -0.03 0.02 -0.04 -0.02 0.02 0.01 0.08 -0.04 0.09 0.00 -0.04 0.01 -0.13 -0.01 0.19 -0.25 0.06 0.24 -0.02 0.03 -0.04 -0.03 0.01 -0.01 -0.10 -0.04 0.14 -0.03 0.02 -0.08 -0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.08 0.06 0.05 -0.10 0.08 -0.12 -0.03 -0.08 -0.12 -0.04 0.01 -0.11 -0.02 -0.09 -0.00 -0.01 -0.11 0.00 -0.01 -0.12 -0.03 -0.02 -0.10 0.26 -0.21 0.19 0.17 -0.42 0.44 0.16 -0.07 0.09 0.00 -0.01 -0.06 -0.12 -0.22 0.07 0.27 -0.01 -0.09 -0.14 0.19 -0.16 -0.01 0.00 -0.06 -0.00 -0.00 -0.05 -0.00 -0.00 -0.03 0.04 0.08 0.08 -0.13 0.06 0.12 -0.01 -0.07 0.06 -0.04 -0.09 0.08 0.03 0.01 0.04 -0.02 0.01 0.12 -0.09 -0.02 0.13 0.01 0.00 0.02 -0.01 0.01 0.06 -0.02 0.00 0.04 -0.12 0.03 0.19 -0.09 0.01 0.20 0.04 -0.18 -0.02 0.05 -0.19 -0.01 0.07 -0.16 -0.03 -0.02 -0.03 -0.06 -0.04 -0.03 -0.14 0.01 -0.10 -0.06 0.08 0.27 0.04 0.16 0.45 -0.14 0.16 0.17 0.03 0.03 -0.05 0.04 0.06 -0.02 0.10 0.04 -0.08 0.00 0.05 -0.08 0.02 -0.03 -0.01 0.01 -0.04 -0.00 -0.04 -0.03 -0.00 0.02 -0.04 0.01 0.01 0.03 -0.06 -0.11 -0.03 0.25 0.28 -0.31 0.50 0.37 -0.07 0.00 -0.12 -0.06 -0.02 -0.12 -0.02 0.13 0.12 -0.08 -0.00 -0.13 -0.03 -0.00 0.02 -0.04 -0.01 0.02 0.02 -0.09 -0.12 0.03 -0.11 -0.14 0.08 -0.04 -0.10 0.06 0.00 -0.00 0.04 -0.08 -0.07 -0.01 -0.01 -0.09 -0.02 -0.00 -0.12 0.06 -0.02 -0.10 -0.09 0.11 -0.03 -0.04 0.21 -0.13 -0.04 0.04 0.00 -0.02 0.01 -0.06 -0.01 -0.01 0.07 0.03 -0.10 -0.15 -0.02 0.00 -0.04 -0.09 0.12 -0.12 -0.10 0.08 -0.10 -0.11 0.14 -0.14 -0.12 0.11 -0.17 -0.02 -0.10 0.06 0.20 -0.01 0.10 0.20 0.06 0.08 -0.10 -0.01 -0.00 -0.11 -0.01 0.02 0.13 -0.04 0.07 -0.15 0.02 0.07 -0.09 0.12 -0.16 -0.07 0.16 -0.08 -0.03 -0.11 0.05 -0.05 -0.13 0.00 0.16 0.04 0.14 0.18 -0.00 0.12 0.20 0.07 0.12 -0.13 0.10 0.18 -0.18 0.09 0.17 -0.04 0.09 0.16 0.08 -0.15 -0.04 0.08 -0.21 0.20 0.09 -0.16 -0.07 -0.07 -0.00 -0.04 -0.02 0.07 -0.06 -0.11 0.04 0.00 -0.02 -0.07 -0.08 -0.10 -0.06 -0.00 -0.10 0.02 -0.05 -0.05 -0.09 0.06 0.01 -0.09 0.14 -0.00 -0.16 0.18 0.23 -0.17 0.09 0.24 -0.19 0.09 -0.04 0.13 -0.09 -0.07 0.11 -0.03 0.19 -0.15 0.12 -0.02 0.11 -0.14 0.01 -0.11 0.14 0.03 -0.09 0.13 0.01 -0.14 0.18 -0.01 -0.11 0.20 0.09 0.16 -0.12 0.12 0.07 -0.01 0.12 0.17 -0.11 0.12 0.07 -0.09 0.19 0.09 -0.08 0.14 0.11 -0.11 -0.13 0.08 0.06 -0.11 0.14 -0.10 -0.11 0.06 0.05 0.00 -0.00 -0.01 0.04 0.03 0.09 0.04 -0.04 -0.06 0.02 -0.03 -0.05 -0.08 0.05 -0.03 -0.09 0.10 -0.11 -0.01 0.00 0.00 0.10 -0.08 0.03 0.01 -0.04 -0.06 -0.16 -0.09 -0.02 -0.04 -0.07 -0.11 -0.10 0.14 -0.17 -0.08 0.20 -0.24 -0.14 -0.13 -0.08 -0.05 0.16 -0.07 0.12 -0.07 0.04 0.17 -0.00 0.07 -0.01 -0.06 -0.09 0.05 -0.04 0.03 -0.11 -0.13 0.28 -0.12 -0.09 0.22 -0.13 -0.13 0.22 0.24 0.16 0.07 0.32 0.19 0.01 0.12 0.09 0.13 -0.01 0.04 -0.03 -0.02 0.03 -0.10 -0.03 0.05 -0.03 0.02 -0.12 -0.09 0.05 -0.07 -0.10 -0.06 -0.16 -0.12 0.05 -0.17 -0.02 0.02 -0.07 -0.11 0.04 -0.04 -0.08 -0.03 -0.04 -0.08 -0.14 0.13 0.14 0.12 0.12 0.02 -0.06 0.06 -0.03 -0.01 -0.03 -0.03 0.17 0.12 0.02 0.14 0.17 0.04 0.01 0.09 0.01 0.17 0.13 0.05 -0.19 0.06 0.11 -0.19 0.06 0.12 0.17 0.19 0.06 0.15 0.24 0.12 -0.00 -0.08 0.06 -0.01 -0.03 0.00 -0.03 -0.11 0.08 -0.09 0.20 -0.03 -0.12 0.20 -0.12 -0.06 0.09 -0.01 -0.07 0.02 0.22 -0.07 -0.01 0.32 -0.06 0.04 0.11 -0.03 0.05 -0.04 0.10 0.20 0.14 -0.01 -0.03 -0.12 0.05 -0.08 -0.17 -0.23 0.10 -0.07 -0.21 0.08 0.01 -0.13 0.04 0.01 0.06 -0.15 0.01 0.12 0.14 -0.00 -0.02 0.05 -0.04 -0.04 -0.03 -0.00 -0.12 0.04 0.32 -0.11 0.04 0.29 0.03 0.09 0.01 -0.08 0.01 0.25 0.07 -0.11 0.02 0.10 -0.08 0.00 0.14 0.15 0.07 0.13 0.11 -0.01 0.05 -0.12 -0.06 0.03 -0.05 -0.09 0.01 -0.14 -0.10 0.03 -0.22 -0.01 0.06 -0.20 -0.08 0.05 -0.25 -0.01 -0.06 -0.01 -0.05 -0.07 -0.02 -0.09 -0.07 0.01 -0.05 -0.02 0.06 -0.05 -0.04 0.03 -0.09 -0.13 -0.11 -0.19 -0.02 0.08 0.21 0.09 0.21 -0.16 0.08 0.12 -0.08 0.12 0.18 -0.07 0.18 0.16 0.18 -0.11 -0.05 0.03 0.02 0.01 -0.02 0.01 0.04 -0.03 0.00 -0.11 -0.02 0.00 -0.14 0.01 -0.03 -0.00 -0.03 -0.05 -0.10 -0.02 0.21 0.17 0.20 0.18 0.13 0.18 -0.12 -0.06 -0.02 -0.14 -0.06 -0.06 0.07 -0.10 -0.03 0.04 -0.04 -0.02 0.01 -0.14 -0.06 0.10 -0.14 -0.01 0.04 -0.15 -0.04 0.13 -0.17 -0.01 -0.11 0.00 0.17 -0.19 -0.11 0.11 -0.20 0.12 0.11 0.03 -0.04 -0.02 -0.01 -0.15 0.16 0.12 -0.13 -0.09 -0.01 0.00 -0.02 -0.02 0.06 -0.06 -0.02 0.06 -0.05 0.03 0.00 -0.02 0.12 0.01 0.06 0.13 0.03 -0.04 -0.08 -0.06 0.02 -0.06 -0.13 0.03 0.02 -0.01 0.01 0.03 -0.03 0.00 0.04 -0.06 0.02 0.00 -0.01 0.01 0.13 0.03 0.07 0.14 0.03 0.05 0.11 0.01 -0.03 0.13 -0.01 -0.05 -0.23 0.36 -0.13 -0.19 0.22 -0.04 -0.14 0.44 -0.32 -0.03 -0.00 0.06 -0.03 -0.02 0.20 -0.08 0.15 0.04 -0.06 -0.05 0.03 -0.02 0.05 -0.17 -0.03 -0.11 0.10 -0.08 -0.05 -0.01 -0.05 -0.01 -0.02 -0.16 -0.11 -0.03 -0.03 -0.13 0.14 -0.05 0.01 -0.04 -0.02 -0.01 0.01 -0.04 0.01 -0.08 0.06 0.06 -0.04 0.02 -0.04 0.02 -0.01 -0.01 0.00 0.04 -0.05 -0.02 -0.06 0.00 0.10 -0.05 0.01 0.07 0.05 -0.01 -0.01 -0.04 -0.01 0.08 -0.02 -0.01 -0.09 -0.02 -0.01 -0.09 0.01 -0.02 -0.03 -0.03 -0.02 -0.08 -0.05 0.08 -0.02 -0.05 0.09 0.01 -0.07 0.07 -0.04 0.09 -0.02 -0.02 0.15 -0.00 0.01 0.03 0.01 -0.00 0.36 0.26 -0.00 0.42 0.34 0.13 0.45 0.18 -0.13 -0.01 0.03 0.00 -0.07 -0.06 -0.01 0.03 0.03 -0.00 -0.04 0.08 -0.01 0.04 0.03 -0.01 0.07 -0.07 0.09 -0.03 0.13 -0.05 -0.13 0.02 -0.03 0.14 0.01 -0.16 0.07 -0.06 0.06 0.08 -0.01 0.04 0.00 0.00 0.26 0.01 0.02 0.24 0.12 -0.11 0.00 0.01 -0.02 0.22 -0.18 0.04 -0.05 -0.21 0.01 -0.10 0.07 -0.10 -0.21 0.07 -0.21 -0.41 -0.04 -0.01 0.02 -0.04 -0.03 0.07 -0.03 0.01 -0.03 0.21 0.06 -0.11 0.34 0.10 -0.18 0.09 0.00 -0.06 -0.10 -0.04 0.07 -0.09 -0.02 0.07 -0.09 -0.05 0.05 -0.09 0.04 0.01 -0.15 -0.04 -0.02 -0.08 0.05 0.03 -0.11 0.05 0.02 -0.06 0.03 0.01 -0.05 0.13 0.00 0.02 -0.06 0.03 0.12 -0.01 0.05 0.31 0.08 -0.15 0.11 -0.10 0.13 0.00 -0.03 0.17 0.07 0.11 -0.07 0.10 0.09 -0.11 0.22 -0.15 0.06 0.08 0.11 -0.09 0.14 -0.01 0.06 0.17 0.01 0.06 0.28 0.05 -0.18 0.29 0.04 -0.20 -0.01 -0.12 0.05 -0.00 -0.14 0.04 0.01 -0.11 0.06 -0.18 -0.07 0.03 -0.31 -0.10 0.02 -0.10 -0.10 0.00 0.05 0.01 -0.04 0.04 0.01 -0.16 0.03 0.03 -0.05 -0.00 0.03 0.02 -0.04 -0.02 0.02 -0.00 0.01 0.00 -0.03 0.04 0.02 0.00 0.03 -0.00 -0.04 -0.02 -0.03 -0.04 0.09 -0.03 -0.13 0.06 -0.05 0.16 0.10 0.05 0.02 -0.02 0.03 0.05 -0.07 0.03 -0.14 -0.19 -0.21 -0.04 -0.23 -0.36 0.07 -0.00 0.04 -0.14 -0.17 -0.11 -0.16 0.05 -0.06 -0.22 -0.01 -0.08 0.21 0.17 0.11 0.23 0.26 0.28 -0.02 0.01 0.04 -0.02 0.03 0.04 -0.03 0.01 -0.01 0.17 -0.13 -0.00 0.26 -0.11 0.04 0.08 -0.08 0.00 -0.02 0.01 0.03 -0.03 -0.04 0.19 -0.03 0.01 0.02 -0.03 0.01 -0.00 -0.07 -0.03 -0.03 -0.02 0.03 0.02 -0.03 0.02 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.04 -0.01 0.00 0.02 0.05 0.01 0.05 0.15 -0.04 -0.04 -0.18 -0.02 -0.07 -0.48 0.02 0.10 -0.09 -0.15 0.07 -0.01 -0.23 -0.02 -0.11 -0.01 -0.07 -0.20 -0.13 0.14 0.07 0.01 0.05 0.12 0.07 0.09 0.16 -0.07 0.05 0.22 -0.11 0.09 0.19 -0.02 -0.11 0.18 0.07 -0.20 0.12 -0.09 0.03 0.00 0.24 0.04 -0.01 0.25 -0.04 0.09 0.19 0.05 0.02 -0.02 -0.05 0.02 -0.00 -0.15 0.01 -0.01 -0.05 -0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 0.04 -0.02 -0.00 -0.02 -0.00 0.01 0.00 -0.01 -0.04 0.02 0.02 0.02 -0.01 0.00 0.02 -0.01 0.02 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.06 0.00 -0.02 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.04 -0.02 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.06 -0.05 -0.27 -0.57 0.57 -0.28 0.41 -0.10 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.02 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.06 0.06 0.10 0.21 -0.02 -0.00 0.02 0.06 0.06 0.04 0.66 -0.20 -0.25 -0.05 -0.10 0.02 -0.05 -0.13 0.04 0.09 0.10 0.08 -0.11 -0.10 0.03 0.00 0.07 0.17 -0.03 0.04 0.09 -0.00 0.04 0.02 -0.10 0.03 -0.12 -0.09 -0.03 0.03 -0.09 -0.06 0.14 -0.07 -0.01 0.01 -0.01 0.08 -0.09 0.01 0.10 -0.16 -0.02 0.02 -0.07 0.06 -0.04 -0.15 0.02 -0.09 -0.29 0.01 -0.00 -0.07 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.03 0.00 -0.09 -0.11 0.06 -0.05 0.04 -0.08 0.07 0.02 0.75 -0.38 -0.35 0.01 -0.01 -0.02 0.00 -0.05 0.04 0.05 0.13 0.09 -0.03 -0.01 -0.04 0.04 -0.07 -0.09 0.08 -0.02 -0.04 0.05 -0.05 0.02 -0.01 -0.08 -0.11 0.03 -0.01 -0.02 0.00 0.02 0.09 -0.01 -0.04 0.04 -0.03 0.01 -0.00 -0.05 0.00 0.01 0.02 0.03 -0.02 -0.03 0.02 0.08 -0.02 0.03 0.14 -0.02 0.03 0.02 0.04 0.00 -0.01 0.06 0.03 -0.04 0.03 -0.02 -0.03 0.03 0.03 0.06 0.05 -0.01 -0.01 0.05 -0.08 -0.00 0.05 0.03 -0.02 0.07 -0.25 -0.16 -0.10 0.17 -0.04 0.14 -0.11 0.11 -0.13 0.04 0.23 -0.15 -0.14 0.04 -0.12 -0.10 -0.05 0.09 -0.12 0.10 -0.19 -0.12 0.14 0.13 -0.20 -0.11 0.23 -0.08 -0.04 -0.09 0.22 -0.06 -0.15 0.25 -0.10 -0.09 -0.04 -0.04 -0.07 -0.11 0.00 -0.04 -0.01 -0.02 -0.09 0.20 -0.03 -0.08 0.21 -0.13 -0.09 0.12 0.01 -0.04 0.05 0.11 -0.08 -0.04 0.20 -0.09 0.13 -0.01 -0.02 0.01 0.01 -0.04 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.04 0.01 0.01 0.01 -0.02 0.09 -0.09 -0.06 0.10 -0.13 0.08 0.17 0.19 -0.16 -0.33 0.52 0.04 0.01 -0.05 0.01 0.05 -0.13 -0.00 0.01 0.13 -0.22 -0.05 -0.05 -0.01 0.07 -0.04 -0.06 0.10 -0.02 -0.11 0.10 -0.16 0.13 0.16 -0.17 0.20 -0.18 -0.04 0.10 -0.17 -0.02 -0.03 -0.15 -0.01 0.05 -0.04 0.04 -0.10 -0.01 0.05 -0.14 -0.12 -0.02 -0.06 -0.02 0.01 0.08 0.01 0.11 -0.11 -0.00 -0.00 0.07 -0.10 0.03 0.04 0.00 0.14 0.23 -0.13 -0.01 0.00 -0.09 -0.04 -0.15 -0.09 -0.01 0.01 -0.11 0.07 0.05 -0.06 -0.08 -0.01 0.04 0.02 -0.05 -0.16 -0.05 -0.17 0.01 -0.07 0.04 -0.10 0.01 0.08 0.36 -0.26 -0.07 0.31 -0.26 -0.01 -0.02 -0.07 0.03 0.28 -0.23 -0.01 0.03 0.07 -0.06 0.06 0.09 -0.10 -0.08 0.05 -0.06 -0.15 0.09 -0.07 0.02 -0.00 0.01 0.03 -0.03 0.01 0.05 0.01 0.03 0.06 0.09 -0.06 -0.05 0.06 -0.00 0.03 0.08 -0.04 -0.00 0.02 0.06 0.11 0.24 -0.09 0.12 -0.14 0.11 -0.02 -0.11 -0.02 -0.05 -0.14 -0.06 -0.02 0.09 0.19 0.06 -0.22 -0.19 -0.01 0.00 0.02 -0.01 0.02 0.03 -0.04 -0.04 -0.07 0.15 0.27 -0.18 -0.13 -0.09 -0.03 0.02 -0.01 0.04 0.16 -0.03 -0.05 -0.15 0.02 0.06 -0.08 0.08 -0.11 -0.01 -0.02 0.02 -0.04 0.02 0.08 0.23 0.34 -0.15 0.22 0.32 -0.14 -0.05 0.05 -0.02 -0.08 0.21 0.21 -0.01 -0.04 -0.03 -0.01 -0.05 0.03 -0.01 -0.03 -0.01 0.06 -0.02 0.02 -0.06 -0.04 0.01 0.06 -0.04 0.03 -0.06 0.01 0.13 -0.05 0.06 0.04 -0.06 -0.02 0.24 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.10 -0.08 0.01 0.00 0.02 0.19 0.11 -0.14 -0.00 -0.00 0.04 0.14 0.06 -0.25 -0.16 -0.06 -0.06 0.10 0.01 0.11 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.03 -0.06 0.26 0.25 0.78 -0.00 0.00 -0.02 0.01 -0.06 0.08 0.04 0.03 -0.05 -0.01 0.01 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 -0.01 0.00 -0.02 -0.00 -0.03 0.02 -0.00 -0.00 -0.03 0.03 -0.00 -0.01 0.00 -0.01 -0.04 0.04 -0.24 0.05 -0.11 0.02 0.00 0.02 0.06 0.04 -0.01 0.08 0.04 -0.02 0.02 0.02 -0.02 0.00 0.04 -0.00 0.06 0.04 -0.00 0.01 0.04 0.04 -0.00 0.03 0.02 -0.01 0.03 0.21 0.01 -0.02 0.01 -0.02 -0.06 -0.10 -0.12 -0.12 -0.18 -0.11 -0.16 -0.10 -0.09 -0.09 -0.25 0.07 0.05 0.18 0.01 0.04 0.15 0.10 0.03 0.19 -0.03 -0.01 -0.04 0.21 0.26 0.48 0.27 -0.34 -0.07 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.00 0.01 0.02 -0.04 0.04 -0.21 0.01 -0.13 0.02 0.04 -0.03 -0.03 -0.01 -0.00 -0.03 0.03 -0.01 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.06 -0.03 -0.02 -0.04 -0.02 -0.03 0.06 0.01 0.02 0.01 -0.03 0.17 0.00 0.01 0.00 0.04 -0.04 -0.01 0.03 0.05 0.08 0.05 0.00 0.08 0.09 0.10 0.01 -0.03 -0.02 -0.10 -0.01 -0.00 -0.16 0.00 -0.06 -0.10 -0.05 0.00 -0.05 0.20 0.24 0.69 0.28 -0.36 -0.08 0.02 -0.03 -0.02 0.08 0.04 0.08 -0.18 -0.15 -0.06 -0.09 0.15 -0.15 0.20 -0.16 0.14 0.24 -0.10 0.11 0.18 -0.15 0.09 0.08 0.09 -0.01 0.13 0.32 -0.17 0.01 -0.00 -0.01 0.01 -0.05 0.01 -0.11 0.06 0.01 -0.11 0.02 0.04 -0.13 0.07 0.11 -0.15 0.06 0.00 0.04 0.08 -0.03 -0.07 -0.05 -0.10 0.01 -0.01 0.02 0.33 -0.30 -0.01 0.02 0.01 0.01 0.00 0.04 0.01 -0.04 -0.03 0.05 -0.03 -0.02 0.01 0.28 0.06 -0.07 -0.03 0.00 0.01 0.02 0.01 0.04 -0.04 -0.03 -0.22 -0.06 0.13 -0.06 -0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.03 0.02 -0.02 0.04 0.08 -0.04 0.07 -0.01 -0.02 -0.02 -0.00 -0.01 -0.08 -0.22 0.09 -0.00 0.01 -0.00 -0.05 -0.13 0.07 0.02 0.00 -0.01 0.05 0.01 -0.08 0.16 0.05 0.04 -0.11 0.08 0.20 0.01 -0.01 0.01 -0.12 -0.14 -0.03 0.01 -0.01 -0.01 -0.20 0.19 0.04 0.00 -0.00 -0.01 -0.02 0.07 -0.08 -0.05 -0.04 0.01 -0.06 -0.02 0.03 0.71 0.21 -0.32 -0.05 -0.07 0.04 -0.00 -0.00 -0.00 0.03 0.04 0.04 0.03 -0.04 -0.02 0.01 -0.00 0.01 -0.01 -0.02 0.00 -0.01 0.03 0.03 0.03 -0.03 0.01 -0.02 0.04 -0.04 -0.03 0.05 -0.06 0.00 0.02 -0.03 0.01 -0.00 0.01 0.13 0.45 -0.22 0.01 -0.01 0.01 0.11 0.17 -0.12 0.03 -0.01 -0.02 -0.08 -0.00 0.16 -0.32 -0.05 -0.01 -0.09 0.02 0.06 -0.00 -0.01 0.00 -0.04 -0.06 -0.02 -0.04 0.02 0.01 0.42 -0.39 -0.01 -0.00 -0.00 -0.02 0.03 -0.13 0.11 0.09 0.07 -0.06 -0.02 -0.00 0.02 0.32 0.10 -0.13 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.03 0.03 0.00 -0.03 -0.11 0.12 -0.15 0.08 0.05 0.08 -0.03 -0.10 0.19 0.14 -0.11 0.22 0.03 -0.02 0.14 0.26 -0.17 -0.14 -0.04 0.00 -0.04 0.02 -0.05 0.02 0.00 -0.01 -0.08 -0.18 0.11 -0.04 0.02 0.01 0.03 -0.08 -0.02 0.05 0.12 0.15 -0.04 -0.02 -0.14 -0.05 -0.12 0.06 -0.00 -0.03 0.22 -0.03 0.01 -0.00 0.02 0.02 0.08 -0.00 -0.01 -0.01 -0.03 0.08 -0.08 -0.09 -0.09 0.13 0.02 0.01 -0.00 -0.47 -0.13 0.19 0.02 0.03 -0.01 0.00 -0.01 -0.03 0.12 0.15 0.11 0.14 -0.11 -0.24 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.01 0.01 -0.02 0.04 0.00 -0.00 0.04 0.00 0.00 0.03 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.13 0.21 -0.03 -0.02 0.03 0.14 0.54 -0.28 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.05 -0.39 -0.47 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.03 0.01 0.03 -0.23 0.10 -0.20 0.01 0.00 -0.02 0.02 -0.09 0.21 0.05 0.04 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.03 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.02 0.01 -0.02 0.05 -0.01 -0.10 0.00 -0.03 -0.02 -0.04 0.01 -0.00 0.01 0.03 0.08 -0.03 0.00 0.01 0.02 0.02 -0.12 0.07 -0.03 -0.05 -0.05 -0.01 -0.06 -0.20 0.01 0.02 0.01 -0.08 -0.10 -0.14 -0.00 0.01 -0.01 0.01 0.04 0.06 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.03 -0.10 0.49 -0.01 -0.01 -0.02 0.29 -0.02 0.51 -0.16 0.43 -0.09 -0.01 -0.00 0.00 0.03 0.06 0.06 0.05 -0.00 -0.20 0.09 -0.05 -0.01 0.12 -0.08 -0.02 -0.07 -0.01 0.08 -0.00 0.11 0.01 -0.12 -0.00 -0.06 -0.19 -0.05 -0.15 -0.14 -0.01 0.02 -0.09 -0.09 -0.05 0.07 0.07 0.13 0.00 -0.01 0.01 0.02 0.05 -0.03 0.02 -0.03 -0.01 -0.10 0.24 -0.01 0.10 -0.08 -0.10 0.14 0.03 0.22 0.01 0.02 -0.00 0.08 0.10 0.03 -0.01 -0.01 -0.00 0.06 -0.02 0.06 0.01 0.02 -0.02 -0.11 0.38 0.01 -0.36 -0.28 0.25 0.00 -0.00 0.00 -0.08 0.01 -0.19 0.08 -0.14 0.01 -0.00 -0.01 0.02 0.05 0.09 -0.02 0.06 0.03 -0.31 0.03 0.13 -0.05 -0.14 -0.07 0.05 -0.04 0.08 -0.19 0.20 -0.01 0.02 -0.04 -0.09 0.17 -0.09 -0.11 0.10 -0.09 -0.09 0.28 -0.14 -0.22 -0.09 0.03 0.08 0.07 0.00 -0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.07 0.20 -0.05 0.02 -0.00 0.00 0.16 0.01 0.15 0.01 0.04 -0.01 0.05 0.08 -0.05 -0.03 0.01 0.01 0.02 -0.05 -0.03 0.01 0.00 0.00 -0.03 0.13 0.00 -0.11 -0.08 -0.04 0.01 0.00 0.01 -0.07 0.01 -0.19 0.06 -0.15 0.03 -0.01 -0.02 0.04 0.03 0.08 -0.08 0.04 0.13 -0.60 -0.04 0.02 0.06 -0.05 0.06 -0.05 0.07 -0.07 0.00 -0.02 -0.06 -0.04 0.04 0.07 0.06 0.06 0.08 0.09 0.04 0.10 -0.01 -0.08 0.01 -0.04 0.00 0.07 -0.08 0.01 -0.02 0.01 0.04 0.10 -0.05 0.02 0.00 -0.01 0.03 -0.14 0.07 0.00 -0.09 -0.08 -0.13 0.00 -0.06 -0.01 -0.01 0.00 0.02 0.04 0.13 -0.02 0.01 0.00 0.09 -0.05 0.05 0.01 0.02 -0.02 -0.16 0.51 0.08 -0.48 -0.36 0.19 -0.00 -0.00 0.01 -0.08 0.01 -0.18 0.18 -0.11 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.06 0.01 0.02 -0.08 -0.09 -0.05 -0.16 0.01 0.08 0.15 0.08 0.18 -0.05 -0.11 -0.09 0.13 0.09 -0.19 -0.17 0.17 -0.19 -0.07 0.09 -0.21 -0.16 -0.09 0.16 -0.06 0.11 0.15 0.11 0.01 -0.01 0.01 0.03 0.06 -0.03 -0.04 0.01 0.00 -0.14 0.15 0.06 0.03 -0.06 -0.07 0.04 0.01 0.04 0.03 0.04 -0.00 -0.05 -0.02 0.14 0.01 0.00 -0.00 0.15 -0.09 0.04 0.02 -0.00 -0.01 -0.10 0.34 0.02 -0.32 -0.28 0.29 -0.00 -0.01 -0.01 -0.04 -0.02 0.01 0.06 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.05 -0.05 0.01 0.01 -0.15 -0.03 -0.00 0.03 -0.02 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.03 -0.02 0.05 0.04 0.00 0.03 -0.10 0.05 -0.02 0.12 -0.03 0.08 -0.18 0.06 0.13 0.14 0.21 -0.01 0.01 0.00 0.00 -0.04 0.01 -0.01 -0.04 -0.02 -0.10 0.49 -0.26 0.06 0.00 -0.01 0.37 0.04 0.40 -0.00 0.00 0.02 0.04 0.03 -0.19 -0.01 -0.01 0.01 0.03 -0.12 -0.12 -0.00 0.01 -0.01 0.04 -0.10 -0.11 0.11 0.06 0.17 -0.00 -0.00 -0.02 -0.02 -0.02 0.07 -0.18 0.00 0.04 -0.01 0.00 -0.00 0.01 0.02 0.07 0.03 0.02 -0.20 0.00 0.02 -0.01 -0.02 -0.02 0.01 -0.02 0.01 -0.03 0.05 0.02 -0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.01 -0.01 -0.01 0.01 0.20 0.13 0.10 0.05 0.08 0.08 0.00 -0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.07 0.17 -0.03 0.07 -0.03 -0.05 0.13 -0.00 0.09 -0.00 -0.02 -0.01 0.00 -0.02 -0.09 -0.01 0.00 -0.00 0.05 -0.05 0.01 0.01 -0.01 -0.01 -0.06 0.20 -0.04 -0.18 -0.16 0.12 -0.01 0.00 -0.01 0.02 -0.01 0.11 -0.02 0.08 -0.02 0.00 0.02 -0.04 0.00 -0.03 0.15 -0.01 -0.24 0.78 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.05 0.00 0.02 0.01 0.01 -0.04 0.01 0.22 0.16 0.52 -0.01 0.01 0.00 -0.02 -0.06 0.03 0.01 -0.01 -0.02 -0.27 -0.00 0.46 0.32 -0.06 -0.13 -0.10 -0.04 -0.16 0.00 0.00 0.00 -0.01 -0.02 -0.05 -0.02 -0.00 -0.05 0.12 0.07 0.28 0.00 -0.01 0.02 0.01 -0.00 -0.07 0.04 0.05 -0.25 -0.00 0.01 -0.00 0.04 0.00 0.07 0.01 0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.02 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.02 -0.01 0.07 -0.05 0.06 -0.06 -0.02 -0.28 0.37 -0.18 0.05 0.03 0.13 -0.00 0.01 0.00 -0.01 -0.03 0.02 0.01 -0.01 -0.01 -0.08 0.08 0.07 0.04 0.01 -0.00 -0.05 0.04 0.15 0.01 -0.02 -0.02 -0.03 -0.00 0.55 -0.00 -0.00 -0.01 0.01 0.02 0.04 -0.02 0.01 -0.02 0.06 -0.20 -0.11 0.16 0.08 0.46 0.01 -0.01 -0.01 -0.02 -0.01 -0.05 -0.09 -0.03 0.01 0.02 -0.01 0.01 -0.04 -0.05 -0.17 -0.05 0.05 0.11 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.02 0.01 0.01 0.04 -0.05 -0.02 0.01 0.01 0.25 -0.18 0.15 -0.04 -0.06 -0.05 -0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 -0.02 -0.09 -0.14 0.27 -0.02 -0.01 -0.00 -0.30 0.07 0.06 -0.02 0.01 0.01 0.09 0.09 -0.33 0.01 0.00 -0.01 -0.01 0.07 0.08 -0.02 0.02 -0.03 0.05 -0.15 -0.11 0.11 0.05 0.49 0.03 -0.00 0.03 -0.21 -0.01 -0.28 -0.12 -0.25 0.13 -0.01 0.01 -0.01 0.02 0.02 0.13 0.03 -0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.31 0.14 -0.24 0.21 -0.07 0.01 -0.06 0.01 0.00 -0.08 0.07 0.01 -0.00 -0.01 -0.05 -0.00 0.02 -0.01 -0.00 -0.00 -0.13 0.08 0.16 -0.22 0.09 0.14 0.26 -0.13 -0.32 -0.01 -0.01 -0.00 0.32 0.37 0.15 0.02 -0.00 -0.01 -0.07 0.09 0.01 -0.01 0.01 -0.02 0.00 -0.09 0.22 0.02 0.01 0.13 -0.02 -0.01 0.01 0.23 0.07 -0.13 0.13 0.02 -0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.03 0.06 -0.01 -0.13 0.08 0.02 0.02 -0.12 0.12 0.14 0.08 -0.01 0.00 -0.09 -0.13 0.02 -0.00 -0.20 0.10 -0.19 -0.05 0.07 0.04 0.04 -0.03 -0.15 0.07 0.02 -0.01 -0.02 -0.06 0.01 0.02 -0.00 -0.01 -0.01 -0.21 0.13 0.23 -0.44 0.16 0.26 -0.07 0.05 0.17 0.01 0.01 -0.00 -0.16 -0.19 -0.14 0.03 -0.00 -0.01 -0.14 0.15 -0.00 0.01 0.01 -0.01 -0.02 -0.01 0.38 -0.08 -0.05 -0.03 0.00 0.00 -0.00 -0.12 -0.03 0.06 0.09 0.03 -0.04 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.02 -0.10 -0.01 0.02 0.00 -0.06 0.04 0.01 0.01 -0.05 0.05 0.06 0.03 0.00 -0.00 -0.05 -0.07 0.02 -0.18 0.09 -0.12 0.03 -0.09 0.04 0.01 0.02 -0.08 0.07 -0.29 -0.02 0.01 0.02 0.07 -0.00 -0.04 -0.01 0.02 0.01 0.13 -0.11 -0.13 0.48 -0.18 -0.29 0.11 -0.08 -0.25 -0.01 0.00 -0.00 0.16 0.19 0.07 -0.02 0.01 0.02 0.12 -0.12 0.02 -0.01 -0.00 0.02 0.03 0.01 -0.43 0.08 0.06 0.03 -0.00 -0.00 0.01 0.10 0.04 -0.12 -0.11 -0.07 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.01 0.05 0.07 0.12 0.04 -0.07 -0.01 0.10 0.05 0.06 0.25 0.21 0.57 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 0.03 0.38 -0.27 -0.39 -0.16 0.05 0.09 -0.01 -0.05 -0.21 -0.01 -0.00 -0.00 -0.01 -0.01 -0.05 -0.02 0.00 -0.02 0.02 -0.07 -0.08 -0.00 0.01 -0.01 0.01 -0.04 0.01 0.01 0.00 0.14 0.00 0.00 0.02 -0.01 0.02 -0.14 0.05 -0.06 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.03 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 0.00 0.00 -0.03 0.01 0.01 0.14 -0.11 -0.09 0.03 -0.13 0.20 0.10 0.12 0.02 0.06 0.00 -0.01 0.01 -0.01 -0.08 -0.08 0.06 0.01 0.01 -0.00 0.12 -0.08 -0.12 0.24 -0.01 -0.06 -0.32 0.15 0.36 -0.03 -0.01 -0.01 0.32 0.37 0.09 -0.01 0.00 0.00 0.04 -0.05 0.00 0.00 -0.00 -0.01 -0.01 -0.05 0.35 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.08 -0.03 0.19 0.14 0.18 -0.11 -0.01 -0.00 -0.00 0.02 0.03 0.06 0.02 -0.01 -0.10 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.04 0.08 0.09 -0.06 0.05 0.05 0.07 0.02 -0.03 0.04 -0.14 -0.01 0.02 -0.02 -0.12 -0.14 0.10 -0.01 -0.01 0.01 -0.01 0.05 -0.03 0.42 -0.02 -0.12 0.20 -0.08 -0.16 0.01 0.00 -0.00 -0.22 -0.26 -0.10 -0.01 0.00 0.01 0.08 -0.06 0.03 -0.01 0.01 -0.03 -0.00 -0.17 0.57 0.07 0.03 0.20 -0.01 0.01 0.02 -0.08 0.02 -0.15 0.24 -0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.03 0.02 0.03 -0.04 -0.19 0.49 0.64 0.26 -0.03 -0.04 -0.05 0.00 -0.00 0.00 0.03 0.04 -0.03 -0.00 -0.01 -0.00 -0.10 0.09 0.08 -0.09 0.00 0.02 0.15 -0.06 -0.11 -0.01 -0.03 -0.02 -0.05 -0.08 0.03 0.01 -0.00 0.00 -0.03 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.04 -0.14 -0.02 -0.01 -0.05 -0.00 0.01 0.00 0.02 0.01 -0.03 -0.02 -0.03 0.02 -0.02 -0.02 0.01 0.05 0.08 0.11 0.05 0.00 -0.31 0.08 -0.08 0.73 -0.02 0.01 -0.04 -0.02 0.10 -0.17 0.00 0.01 -0.05 -0.00 -0.17 -0.17 -0.09 0.00 -0.28 0.03 -0.00 -0.38 -0.03 -0.06 -0.04 0.08 0.04 0.19 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.03 0.02 -0.01 -0.06 -0.11 0.03 0.05 0.00 -0.01 -0.07 0.03 0.05 0.02 -0.01 0.01 -0.07 -0.00 -0.00 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.08 -0.00 0.01 0.01 0.01 0.01 0.01 0.07 0.02 -0.04 0.01 -0.00 -0.01 0.06 0.07 0.04 0.01 -0.02 -0.06 -0.05 -0.12 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 0.03 0.02 0.00 0.02 0.02 0.02 -0.00 0.51 -0.38 0.30 -0.26 0.10 0.01 -0.16 0.03 -0.02 -0.01 -0.03 0.00 -0.00 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.02 -0.07 0.13 -0.01 -0.02 -0.01 -0.00 0.23 -0.10 -0.18 -0.03 -0.00 -0.00 0.16 0.20 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.18 0.05 0.04 0.05 -0.01 -0.01 0.01 0.04 0.02 -0.08 0.33 0.09 -0.11 0.00 0.00 -0.00 0.01 0.01 0.02 0.00 0.00 -0.01 0.20 0.36 0.01 0.01 -0.03 -0.00 -0.01 -0.04 0.03 -0.11 -0.10 -0.00 0.02 -0.05 -0.04 -0.13 0.22 -0.47 0.28 -0.24 0.41 0.07 -0.03 0.04 -0.01 -0.03 -0.07 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.03 -0.03 0.08 -0.04 -0.01 -0.01 -0.00 0.20 -0.08 -0.16 -0.02 0.00 -0.02 0.13 0.17 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.03 -0.08 0.02 0.02 0.09 -0.01 -0.00 0.01 0.04 0.02 -0.08 0.14 0.03 -0.04 -0.00 0.00 -0.00 -0.02 -0.03 0.01 0.00 -0.02 0.08 -0.00 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 -0.01 0.01 -0.20 0.18 -0.10 0.09 -0.01 0.03 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.04 0.03 -0.03 0.01 0.00 -0.01 -0.01 0.04 -0.01 -0.06 -0.01 -0.00 -0.15 0.07 0.16 0.01 0.01 -0.00 -0.12 -0.14 -0.05 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 0.02 0.02 -0.05 -0.35 0.09 0.07 0.10 -0.02 -0.01 0.01 -0.07 -0.01 -0.05 0.73 0.22 -0.26 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.32 -0.17 -0.07 -0.13 0.09 0.02 -0.01 0.01 -0.00 -0.04 -0.01 0.00 0.02 0.01 0.05 -0.28 -0.15 -0.60 -0.38 0.33 -0.09 0.00 0.08 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.02 0.10 -0.05 -0.10 -0.01 -0.00 0.00 -0.03 -0.01 -0.06 0.02 -0.01 0.00 -0.15 -0.19 -0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.02 0.06 0.00 -0.01 0.00 -0.00 -0.00 0.02 0.03 0.02 -0.02 0.01 0.03 0.11 -0.09 0.02 -0.04 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.04 -0.05 0.15 -0.18 0.51 0.33 -0.29 0.59 0.11 0.06 0.06 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 -0.01 0.00 0.01 -0.06 0.05 0.11 -0.02 -0.01 -0.02 0.13 0.16 0.07 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.03 -0.01 0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.04 0.04 -0.01 0.01 -0.03 -0.12 -0.02 0.03 0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.04 0.02 -0.01 -0.24 -0.39 -0.46 -0.07 0.17 0.67 0.13 0.13 0.05 0.00 0.01 0.04 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 0.09 -0.04 -0.08 0.00 0.00 -0.00 -0.10 0.01 -0.02 0.00 -0.00 -0.02 -0.03 -0.04 0.08 -0.00 0.00 -0.00 0.02 -0.02 -0.01 -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 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 0.00 0.15 0.34 -0.13 -0.02 -0.04 -0.01 0.05 0.45 -0.19 -0.01 0.01 -0.01 0.03 -0.12 0.04 0.31 0.29 0.38 0.12 0.01 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.04 0.01 -0.23 0.22 0.05 -0.00 -0.02 -0.00 -0.07 0.16 0.03 0.14 0.10 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.10 -0.15 -0.05 0.14 -0.14 -0.04 -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 0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.02 -0.03 0.05 0.11 -0.05 -0.01 -0.01 -0.00 0.01 0.14 -0.06 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.10 0.09 0.12 0.03 0.00 0.02 0.00 -0.00 0.01 0.01 0.00 -0.04 0.00 -0.01 0.00 -0.07 0.07 0.02 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 -0.01 0.06 -0.01 0.01 -0.06 -0.02 0.34 0.51 0.17 -0.48 0.50 0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.04 0.01 -0.01 0.00 -0.04 0.05 -0.02 0.05 0.14 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 0.03 -0.08 0.51 -0.23 -0.00 0.00 0.01 -0.49 -0.06 -0.32 0.00 -0.00 0.00 0.03 0.02 -0.05 0.00 -0.02 0.01 -0.11 0.09 0.01 0.00 -0.01 0.00 -0.03 0.09 0.05 0.05 0.03 -0.02 0.02 -0.02 0.02 -0.11 0.01 -0.27 -0.18 0.37 -0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 0.03 -0.01 0.15 -0.17 0.07 0.20 0.46 -0.21 0.01 0.02 0.00 -0.02 -0.21 0.09 0.01 -0.00 0.01 -0.01 0.08 -0.04 -0.14 -0.16 -0.19 -0.08 -0.01 -0.07 -0.00 0.01 -0.02 -0.07 -0.05 0.20 0.01 -0.05 0.01 -0.34 0.31 0.05 0.00 0.02 0.00 0.05 -0.15 -0.03 -0.12 -0.08 0.01 -0.01 0.02 -0.02 0.08 -0.01 0.23 0.11 -0.33 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 0.03 0.01 0.02 -0.05 0.25 -0.31 0.13 -0.11 -0.25 0.10 -0.01 -0.02 -0.01 0.02 0.22 -0.10 0.02 -0.01 0.01 -0.04 0.26 -0.11 0.16 0.16 0.20 -0.25 -0.03 -0.18 -0.00 0.02 -0.03 -0.12 -0.08 0.36 -0.00 0.02 -0.00 0.19 -0.17 -0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.03 -0.01 0.02 -0.02 0.08 -0.01 0.23 0.08 -0.34 0.04 -0.00 -0.00 -0.00 0.02 0.03 0.03 -0.03 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.05 0.28 -0.34 0.14 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.14 0.06 -0.01 0.01 -0.01 0.02 -0.15 0.08 -0.12 -0.10 -0.12 0.16 0.01 0.11 -0.01 0.03 -0.03 -0.14 -0.11 0.42 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.01 -0.12 0.37 0.07 0.27 0.19 0.02 0.01 -0.02 0.01 -0.08 0.01 -0.21 -0.14 0.31 -0.03 -0.00 -0.00 -0.00 0.03 0.04 0.03 -0.03 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.16 0.17 -0.08 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.10 0.04 0.01 -0.00 0.01 -0.02 0.08 -0.04 -0.10 -0.07 -0.08 -0.09 -0.01 -0.07 0.00 -0.01 0.02 0.07 0.05 -0.23 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.04 -0.01 -0.19 0.52 0.08 0.44 0.30 0.11 -0.01 0.02 -0.01 0.09 -0.01 0.23 0.13 -0.36 0.03 0.00 -0.01 -0.00 0.02 0.04 0.00 -0.05 0.05 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 0.01 -0.05 -0.03 0.28 0.57 0.18 -0.46 0.39 0.41 0.03 0.10 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 0.04 0.03 -0.00 -0.00 0.00 0.08 -0.02 -0.01 0.01 -0.01 -0.01 -0.05 -0.07 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 0.21 -0.06 -0.07 0.65 0.71 -0.03 0.02 0.02 -0.06 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.00 0.00 0.01 -0.02 0.07 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.02 0.85 -0.24 -0.36 -0.17 -0.19 -0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 0.02 -0.00 -0.00 -0.00 0.02 -0.07 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 0.02 0.02 0.03 0.00 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 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.07 0.02 -0.00 0.00 0.00 0.05 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.10 0.04 0.02 -0.02 0.04 0.02 -0.02 -0.01 -0.06 0.01 -0.06 -0.01 0.27 0.22 0.92 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.04 0.06 -0.00 -0.47 0.01 0.82 -0.00 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 -0.01 0.01 0.03 -0.01 0.02 0.01 -0.05 0.21 -0.19 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 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 0.01 0.05 0.05 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 0.01 -0.00 -0.03 -0.14 0.08 0.04 -0.00 -0.02 0.01 0.04 0.02 0.05 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.28 -0.20 -0.01 -0.06 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.05 -0.02 -0.00 0.86 0.27 0.07 -0.07 0.06 0.01 0.00 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.03 -0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.02 0.02 -0.00 0.06 0.01 -0.12 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.17 -0.10 -0.09 -0.00 0.00 -0.00 0.11 0.85 -0.24 -0.02 0.01 0.01 0.25 -0.23 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.03 0.65 -0.34 -0.18 -0.00 0.03 -0.02 -0.04 -0.01 -0.07 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.04 -0.41 0.32 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.08 0.08 -0.01 -0.04 0.03 0.01 -0.09 -0.09 0.06 -0.02 -0.01 -0.00 0.31 0.10 0.03 -0.05 0.06 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.02 -0.00 0.10 0.01 -0.19 -0.05 0.03 0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.01 0.17 0.08 0.10 0.02 -0.22 0.17 -0.04 -0.30 0.09 -0.05 0.03 0.01 0.62 -0.56 0.05 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.02 0.01 -0.03 0.04 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.02 -0.03 -0.08 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.04 -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 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.00 -0.07 0.50 -0.25 -0.14 -0.00 -0.04 0.02 0.06 0.02 0.11 0.01 0.01 0.00 -0.16 -0.07 -0.09 -0.05 0.54 -0.42 -0.01 -0.13 0.04 -0.01 0.01 0.00 0.20 -0.18 0.01 -0.03 0.02 0.01 -0.06 -0.05 0.04 0.01 0.00 0.00 -0.17 -0.05 -0.02 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.19 -0.09 -0.05 -0.00 -0.01 0.00 0.02 0.01 0.04 -0.05 -0.04 -0.02 0.74 0.35 0.44 -0.01 0.13 -0.10 0.01 0.22 -0.07 0.00 -0.00 -0.00 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.05 -0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.12 -0.16 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.03 -0.04 -0.01 -0.27 0.13 0.03 0.70 0.57 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -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 0.03 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.04 -0.05 -0.01 -0.09 -0.05 -0.01 -0.58 0.77 0.10 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.00 -0.01 -0.00 -0.08 0.04 0.01 0.15 0.12 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 0.11 -0.09 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.06 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 0.03 0.59 0.66 -0.41 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 0.13 0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 -0.00 -0.08 -0.09 0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.06 -0.01 -0.21 0.95 0.16 0.02 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 0.81 -0.48 -0.11 0.21 0.21 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 0.50 0.26 0.81 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.14 0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.05 -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 -0.03 0.02 0.00 -0.01 -0.01 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2816.79052 3858.40449 4684.25470 0.99851 0.05452 0.00276 -0.05452 0.99851 -0.00116 -0.00282 0.001 1.0 asymmetric 1 0.03075 0.02245 0.01849 0.64071 0.46774 0.38528 568330.8 47.23 52.63 63.50 89.84 91.18 97.72 125.81 152.60 161.86 208.12 213.86 232.79 250.19 270.42 302.23 317.97 328.49 336.46 341.09 356.80 374.77 399.99 447.46 471.31 478.05 525.09 544.77 551.12 567.29 595.13 674.89 701.55 711.09 741.29 745.19 794.11 810.25 891.36 913.86 946.37 1030.76 1056.56 1075.70 1123.15 1194.41 1223.41 1244.22 1332.90 1436.32 1441.96 1514.01 1625.10 1755.66 1957.03 2335.02 2346.69 2354.99 2379.37 2388.57 2419.09 2447.71 2625.43 3565.69 4089.60 4511.80 5063.76 5076.39 5121.75 5162.71 5194.83 5211.50 5337.20 5372.32 5424.56 5576.61 5577.31 5591.62 5597.52 0.216466 0.239121 0.240065 0.165302 -936.296084 -936.273429 -936.272485 -936.347248 150.051 78.242 157.353 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.298 148.273 72.280 83.095 1 0.594 1.983 5.651 2 0.594 1.982 5.436 3 0.595 1.980 5.064 4 0.597 1.972 4.378 5 0.597 1.972 4.349 6 0.598 1.970 4.213 7 0.601 1.958 3.717 8 0.605 1.944 3.340 9 0.607 1.939 3.225 10 0.616 1.908 2.741 11 0.618 1.904 2.690 12 0.622 1.889 2.529 13 0.627 1.875 2.393 14 0.633 1.856 2.248 15 0.642 1.825 2.043 16 0.648 1.809 1.951 17 0.651 1.798 1.892 18 0.654 1.789 1.849 19 0.656 1.784 1.825 20 0.662 1.766 1.745 21 0.669 1.745 1.659 22 0.679 1.714 1.546 23 0.700 1.653 1.357 24 0.711 1.620 1.272 25 0.714 1.611 1.249 26 0.738 1.544 1.101 27 0.749 1.516 1.045 28 0.752 1.506 1.027 29 0.761 1.482 0.984 30 0.777 1.441 0.914 31 0.826 1.319 0.740 32 0.844 1.278 0.690 33 0.850 1.263 0.673 34 0.870 1.216 0.621 35 0.873 1.210 0.615 36 0.907 1.135 0.540 37 0.919 1.111 0.518 38 0.979 0.991 0.417 0.926009e-76 -76.033385 -175.073338 0.341874e+24 23.533865 54.188728 0.298632e-90 -90.524863 -208.441200 1 0.630593e+01 0.799749 1.841491 2 0.565803e+01 0.752665 1.733076 3 0.468614e+01 0.670815 1.544609 4 0.330603e+01 0.519306 1.195747 5 0.325704e+01 0.512823 1.180819 6 0.303757e+01 0.482526 1.111057 7 0.235237e+01 0.371505 0.855422 8 0.193269e+01 0.286162 0.658911 9 0.181961e+01 0.259977 0.598620 10 0.140390e+01 0.147336 0.339254 11 0.136466e+01 0.135025 0.310906 12 0.124881e+01 0.096498 0.222194 13 0.115745e+01 0.063502 0.146219 14 0.106565e+01 0.027614 0.063583 15 0.945511e+00 -0.024334 -0.056030 16 0.894657e+00 -0.048343 -0.111315 17 0.863295e+00 -0.063841 -0.146999 18 0.840808e+00 -0.075303 -0.173392 19 0.828195e+00 -0.081867 -0.188507 20 0.787766e+00 -0.103603 -0.238555 21 0.745496e+00 -0.127555 -0.293706 22 0.692290e+00 -0.159712 -0.367751 23 0.607665e+00 -0.216336 -0.498132 24 0.571236e+00 -0.243184 -0.559952 25 0.561567e+00 -0.250598 -0.577024 26 0.500562e+00 -0.300542 -0.692024 27 0.477970e+00 -0.320599 -0.738207 28 0.471005e+00 -0.326974 -0.752886 29 0.453935e+00 -0.343007 -0.789802 30 0.426556e+00 -0.370024 -0.852013 31 0.359869e+00 -0.443856 -1.022016 32 0.340755e+00 -0.467557 -1.076591 33 0.334241e+00 -0.475940 -1.095892 34 0.314662e+00 -0.502156 -1.156257 35 0.312241e+00 -0.505510 -1.163980 36 0.283803e+00 -0.546983 -1.259474 37 0.275138e+00 -0.560449 -1.290482 38 0.236170e+00 -0.626775 -1.443204 0.110252e+10 9.042387 20.820866 1 0.682572e+01 0.834149 1.920698 2 0.618008e+01 0.790994 1.821331 3 0.521274e+01 0.717066 1.651105 4 0.384362e+01 0.584741 1.346415 5 0.379519e+01 0.579234 1.333736 6 0.357844e+01 0.553694 1.274928 7 0.290492e+01 0.463134 1.066405 8 0.249632e+01 0.397300 0.914816 9 0.238705e+01 0.377862 0.870059 10 0.199028e+01 0.298914 0.688276 11 0.195338e+01 0.290786 0.669559 12 0.184519e+01 0.266041 0.612582 13 0.176083e+01 0.245717 0.565785 14 0.167712e+01 0.224563 0.517076 15 0.156957e+01 0.195782 0.450805 16 0.152490e+01 0.183240 0.421926 17 0.149764e+01 0.175406 0.403888 18 0.147824e+01 0.169746 0.390854 19 0.146742e+01 0.166555 0.383508 20 0.143305e+01 0.156260 0.359802 21 0.139764e+01 0.145396 0.334788 22 0.135397e+01 0.131609 0.303041 23 0.128693e+01 0.109554 0.252258 24 0.125915e+01 0.100078 0.230438 25 0.125190e+01 0.097571 0.224664 26 0.120750e+01 0.081889 0.188556 27 0.119170e+01 0.076169 0.175385 28 0.118691e+01 0.074418 0.171354 29 0.117532e+01 0.070156 0.161540 30 0.115723e+01 0.063419 0.146028 31 0.111604e+01 0.047680 0.109787 32 0.110507e+01 0.043391 0.099912 33 0.110143e+01 0.041957 0.096609 34 0.109077e+01 0.037734 0.086886 35 0.108949e+01 0.037222 0.085707 36 0.107493e+01 0.031380 0.072255 37 0.107070e+01 0.029669 0.068315 38 0.105297e+01 0.022416 0.051615 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.255415e+07 6.407247 14.753231 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9932 0.6259 -0.8023 4.1209 -59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710 11.1558 -3.2117 -7.9441 8.6145 -1.7919 3.8710 -21.1996 38.0729 -28.6539 -37.1917 -42.1742 -36.0090 -18.2605 -14.3442 25.7515 3.7225 -1424.3321 -959.0394 -711.5895 108.6672 -29.1664 34.3605 58.2601 51.0543 17.5717 -489.1046 -334.2885 -310.1615 -9.1409 -31.0394 -13.9480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5125501 1.946E-9 1.509E-5 0.2164658 0.2391209 -936.2734292 -936.272485 -936.3472485 -6.2867177,-3.6255308,9.9122485,2.1364942,-4.0765623,3.020437 C01 [X(B1F3H16O8)] -0.7328421 1.0063253 1.0386338 1.7334781 0.0774532 -0.0032343 0.0131427 2.0255407 -0.0603537 -0.0041401 0.0404667 1.9298314 -0.4505116 0.0601093 0.0144118 0.0792303 -1.0710929 -0.1627252 0.0191198 -0.2067062 -0.5489194 -0.8501174 0.2198467 -0.222255 0.2173442 -0.7044195 0.0707805 -0.1987502 0.0728287 -0.7363886 -0.4484776 0.0015393 0.1443863 0.0229765 -0.6015031 -0.1126928 0.1204416 -0.1167268 -1.2105411 -0.765364 -0.2894856 0.0884156 -0.2364736 -1.0980184 0.0385401 0.0760332 -0.0009309 -1.1924633 0.2861044 0.0255908 0.0520899 0.0507855 0.9982258 0.4472017 0.0642188 0.4525557 0.5312508 0.2859132 -0.0247426 -0.0226579 -0.0136299 0.3984008 -0.3948939 -0.0685242 -0.3705968 1.2701726 0.4791209 0.2467858 0.1044965 0.2453631 0.4739676 0.1445297 0.0787914 0.1201714 0.3971651 0.2987441 -0.0116178 -0.0812494 -0.0291237 0.4940821 0.2647434 -0.0805628 0.2258987 0.5075538 -0.6712625 0.1456573 -0.0377538 0.1806442 -0.6605578 -0.1373872 -0.0538975 -0.0898751 -0.757302 0.2675612 -0.0216097 0.0235052 -0.0521771 0.3194153 0.0713124 0.0611455 0.0400437 0.2390592 -0.568126 -0.0922892 -0.0223827 -0.1011182 -0.9210535 -0.0925441 -0.0365987 -0.0666589 -0.9035573 0.3608502 0.0915569 -0.1174133 0.1096047 0.2918856 -0.0765811 -0.1311497 -0.0490534 0.504637 0.5537126 -0.2121913 0.1157867 -0.2133718 0.4114956 -0.018975 0.1244185 -0.0446613 0.2940193 0.3118009 -0.0034718 0.1282328 -0.0120526 0.3640688 -0.1534835 0.1445451 -0.1616843 0.585076 -0.6016325 -0.1069719 0.0028852 -0.0997088 -0.8536954 0.0593525 0.0357935 0.0176762 -1.0712683 0.2823788 -0.068547 -0.0931116 -0.0893248 0.5957107 0.1422569 -0.0943581 0.1403529 0.37137 -0.7539463 0.0475423 0.1065513 0.0255233 -0.6553757 -0.1006139 0.0942319 -0.067723 -0.7145801 0.3119486 0.0216523 -0.0302634 0.0349562 0.2593738 0.0678554 -0.0212126 0.0219554 0.2919826 -0.9178966 -0.0203694 0.1484781 -0.0271576 -0.6482796 -0.072153 0.1450228 -0.0744253 -0.795979 0.3411912 -0.0605229 -0.1180871 -0.0850672 0.2720849 0.1455426 -0.1447056 0.1142181 0.7492737 0.354431 -0.1055669 0.018824 -0.1113595 0.4656348 0.037688 0.0229802 0.0635713 0.2663851 -0.8830102 -0.1474541 0.1407474 -0.1103097 -0.6929915 -0.0051655 0.0898526 -0.0104647 -0.8232597 0.2685668 0.0788303 -0.0258634 0.0208072 0.2411193 0.022773 -0.0045215 0.0226509 0.3028236 0.8544026 0.2603591 -0.2553156 0.2901891 0.3500081 -0.0991208 -0.2237162 -0.0778912 0.3606033 -0.7168763 -0.1132999 -0.1155812 -0.1038649 -0.4886883 -0.1199777 -0.0859381 -0.1273997 -0.7237563 0.3212753 -0.0060256 0.0271825 0.0000088 0.1922124 -0.003541 0.0258107 0.0492173 0.3439219 0.3157413 0.0072423 0.0291753 -0.0058364 0.2424493 0.097632 0.0456698 0.0831906 0.5328896 77.1161282|-0.3700541|84.8261047|-2.3330123|2.9018535|90.3196413 0.000021461 -0.000048774 0.000024027 -0.000000060 0.000008983 0.000014137 -0.000026702 0.000028322 -0.000023788 0.000001641 0.000004993 0.000006332 -0.000013899 0.000009770 -0.000014109 0.000001893 -0.000000438 -0.000003260 0.000001578 -0.000002834 0.000019286 0.000014829 0.000002701 -0.000018333 0.000010978 -0.000022971 -0.000013957 0.000016977 0.000017118 -0.000014175 -0.000011506 -0.000009462 -0.000002770 0.000008608 -0.000010139 0.000005932 -0.000000706 -0.000000624 0.000001336 0.000012253 -0.000010925 0.000021648 -0.000027910 0.000008470 -0.000013416 0.000009119 -0.000000987 0.000010993 -0.000015794 0.000003460 -0.000004191 -0.000010883 0.000022061 -0.000019127 -0.000001056 -0.000002788 0.000007275 0.000002139 -0.000003093 -0.000021843 -0.000005223 0.000006694 0.000012141 -0.000001596 -0.000007484 0.000003133 0.000056117 -0.000020491 0.000008129 -0.000017462 0.000011503 -0.000001812 -0.000018791 0.000016260 0.000012654 -0.000012981 0.000020146 -0.000003709 0.000002105 -0.000009756 0.000003078 0.000004872 -0.000009715 0.000004391 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:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.2854062897 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) -0.0300434592 0.000000 1.367802 0.000000 1.435847 2.288869 0.000000 1.408727 2.322687 2.310100 0.000000 1.505122 2.348160 2.389008 2.342563 0.000000 2.140343 3.237038 2.818445 2.485960 1.018647 0.000000 2.152649 2.777596 2.564415 3.256049 1.038958 1.637846 0.000000 3.445064 3.735247 3.082496 4.758466 2.950756 3.490816 1.994502 0.000000 2.892876 4.045176 3.295941 1.760967 3.311182 2.862203 4.171760 5.699921 0.000000 5.008268 6.281116 4.373685 4.510083 5.332530 4.752665 5.699118 6.428242 3.272619 0.000000 5.588379 6.785212 4.898506 4.999435 6.091509 5.578586 6.493127 7.161891 3.776188 0.961312 0.000000 3.493130 4.721177 3.850273 3.444013 2.566279 1.556213 2.934590 4.475103 2.941844 4.139455 5.050740 0.000000 3.615512 4.920135 3.896268 3.226681 3.058732 2.095982 3.592190 5.107786 2.262619 3.406136 4.276777 0.971446 0.000000 4.529534 5.810910 4.159534 3.829681 4.851786 4.233764 5.370648 6.380482 2.400606 0.975618 1.555936 3.645105 2.799818 0.000000 3.847503 5.087324 3.884069 4.027513 2.917962 2.040476 2.969718 4.118568 3.563889 4.011056 4.963873 0.977913 1.578127 3.742455 0.000000 3.422320 3.895238 3.325036 4.619126 2.521731 2.895088 1.491437 0.980385 5.409864 6.281843 7.094848 3.770669 4.516035 6.159768 3.425727 0.000000 3.775957 4.506486 3.470926 4.814190 2.870581 2.929273 1.979101 1.577274 5.299107 5.723591 6.569535 3.412133 4.134832 5.695409 2.846778 0.976834 0.000000 3.735434 4.959634 3.983157 2.717959 3.929548 3.273079 4.708972 6.199485 0.977006 2.780698 3.323713 2.853524 1.961833 1.830987 3.419474 5.834302 5.574959 0.000000 4.393067 5.512927 4.815644 3.212985 4.565637 3.905504 5.423568 7.035589 1.554515 3.475126 3.885626 3.439188 2.560381 2.504540 4.120890 6.626221 6.405705 0.962609 0.000000 3.941808 5.074957 2.837360 4.294703 4.112868 3.860147 4.002037 4.018975 4.048610 2.758069 3.397813 3.797416 3.678837 3.155727 3.270818 4.082723 3.499366 4.086753 5.041086 0.000000 4.236606 5.455530 3.268774 4.265918 4.489810 4.093738 4.574391 4.884360 3.653507 1.788759 2.438094 3.799022 3.438928 2.294394 3.389871 4.863858 4.276833 3.525607 4.441119 0.979387 0.000000 3.108218 4.173389 1.901089 3.557934 3.515956 3.453431 3.477718 3.585078 3.638108 3.105312 3.682436 3.758339 3.666095 3.283633 3.416938 3.749696 3.384247 3.901923 4.857000 0.968386 1.550364 0.000000 4.423556 5.526042 3.936908 5.023705 3.642856 3.178255 3.181562 3.306693 4.857508 4.436273 5.334529 2.785705 3.283674 4.550567 1.862673 2.818879 1.892520 4.806758 5.650662 2.624779 3.163146 3.002865 0.000000 5.382479 6.468950 4.834685 5.963789 4.578887 4.087195 4.066111 3.957559 5.683770 4.863440 5.738544 3.510291 3.976415 5.100355 2.537538 3.495609 2.522486 5.528537 6.346357 3.150308 3.641630 3.711714 0.962057 0.000000 4.174484 5.323711 3.427585 4.708528 3.736003 3.334766 3.390364 3.424922 4.492060 3.691469 4.533067 3.043959 3.288416 3.923129 2.225787 3.178557 2.348126 4.455465 5.365539 1.638095 2.235978 2.138995 1.000107 1.580992 0.000000 3.550944 3.483749 2.819894 4.877466 3.810538 4.520991 3.174002 1.811778 6.038816 6.655675 7.201631 5.648332 6.062005 6.677727 5.372503 2.748487 3.212390 6.669715 7.526182 4.219216 5.078525 3.569829 4.561955 5.222330 4.305497 0.000000 3.914437 3.495491 3.400005 5.258007 4.261489 5.094143 3.680811 2.445971 6.601060 7.473042 7.984423 6.353229 6.781101 7.441530 6.163064 3.350698 3.976054 7.311529 8.122177 5.130388 5.955742 4.421340 5.457604 6.128345 5.243855 0.962299 0.000000 2.799597 2.832513 1.941901 4.047340 3.360963 4.058295 2.960145 2.205274 5.220834 5.949518 6.451616 5.210776 5.500995 5.919502 5.032924 2.968640 3.361128 5.890840 6.735483 3.727424 4.486296 2.937413 4.462039 5.221363 4.072928 0.969494 1.540578 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:.8649,-1.4963,-.0461;2.0041,-2.2329,-.2211;.7395,-.5488,-1.1177;-.3073,-2.2761,.0036;.947,-.7431,1.2544;.0515,-.415,1.6122;1.5586,.0962,1.2252;2.694,1.4087,.2423;-1.9986,-1.8264,.199;-3.4663,.6141,-1.4133;-3.9554,.3417,-2.1947;-1.2441,.3177,2.0665;-2.0117,-.0459,1.5951;-3.3932,-.1697,-.837;-1.1231,1.245,1.7804;2.231,1.4221,1.1064;1.4992,2.0653,1.0356;-2.8396,-1.3808,.4197;-3.4065,-2.0481,.8196;-.9379,1.7152,-1.4511;-1.8593,1.3916,-1.5253;-.3796,.9289,-1.5396;-.2912,2.6654,.9086;-.5078,3.5933,1.0413;-.5659,2.4252,-.0225;3.186,.8247,-1.4006;4.0004,.326,-1.5194;2.4663,.2033,-1.5902; 0.6407083 0.4677429 0.3852782 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 -936.512550055104 -936.512550055 1 9.336490332112e+02 -4.123410720713e+03 1.301993774616e+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. PT76S Fri May 5 10:44:54 2023 -24.66474 -24.66400 -24.64448 -19.17314 -19.17300 -19.14862 -19.14652 -19.14553 -19.14502 -19.13761 -19.12848 -6.87849 -1.21671 -1.17705 -1.16686 -1.07612 -1.06300 -1.04221 -1.03821 -1.03652 -1.03072 -1.02065 -1.01278 -0.60669 -0.59022 -0.58658 -0.56960 -0.56518 -0.56284 -0.55720 -0.55137 -0.54921 -0.53440 -0.51579 -0.50751 -0.45416 -0.45166 -0.44667 -0.43558 -0.42897 -0.42234 -0.41565 -0.41370 -0.40963 -0.39599 -0.39250 -0.38816 -0.38224 -0.37698 -0.36723 -0.34907 -0.34268 -0.34198 -0.33970 -0.33225 -0.32739 -0.02210 -0.00084 0.01667 0.02438 0.04713 0.05130 0.06561 0.07025 0.08637 0.09237 0.09856 0.11237 0.11641 0.12322 0.12850 0.13512 0.14176 0.14338 0.14954 0.15291 0.16469 0.16725 0.17682 0.18005 0.18614 0.18954 0.19943 0.20436 0.21285 0.21647 0.21794 0.22092 0.22408 0.23216 0.23877 0.24445 0.24942 0.25461 0.25734 0.26932 0.27362 0.27532 0.28141 0.28340 0.29056 0.29296 0.30137 0.30199 0.30751 0.31868 0.32163 0.32902 0.34817 0.34855 0.36169 0.37265 0.37737 0.38919 0.39760 0.41017 0.43164 0.44239 0.45640 0.46456 0.47668 0.48003 0.49317 0.50201 0.51150 0.52184 0.53845 0.53947 0.54584 0.54880 0.56522 0.56955 0.57793 0.58426 0.59360 0.60443 0.61495 0.62814 0.63353 0.65674 0.65885 0.66855 0.67824 0.79673 0.91325 0.92333 0.93480 0.94995 0.95703 0.97188 0.97524 0.98749 0.99008 0.99892 1.01142 1.02211 1.02411 1.03664 1.03986 1.04311 1.05274 1.05887 1.06616 1.07575 1.08690 1.09579 1.12945 1.13604 1.13922 1.17486 1.21750 1.23284 1.24867 1.25997 1.26780 1.27203 1.29213 1.29924 1.30950 1.31348 1.32421 1.33214 1.33715 1.34774 1.35670 1.36922 1.38030 1.38818 1.39412 1.41157 1.42364 1.42728 1.43735 1.44230 1.44465 1.46202 1.47777 1.49031 1.50021 1.51100 1.52575 1.54310 1.55595 1.55675 1.57371 1.59396 1.60657 1.60959 1.64121 1.64944 1.68262 1.70395 1.71971 1.72555 1.74006 1.74919 1.75701 1.76502 1.81881 1.83634 1.85100 1.97517 1.98686 2.00431 2.00783 2.01664 2.03045 2.07952 2.13079 2.14922 2.16900 2.20263 2.22019 2.24963 2.25301 2.26469 2.28106 2.30163 2.31838 2.35137 2.37447 2.38619 2.41557 2.44349 2.47079 2.48391 2.49532 2.52460 2.62538 2.63608 2.65751 2.66559 2.69231 2.70778 2.73078 2.73346 2.75869 2.83069 2.86131 2.88064 3.05997 3.06350 3.09253 3.09287 3.10959 3.11339 3.11591 3.13206 3.13823 3.14513 3.15657 3.17992 3.18755 3.19536 3.23345 3.26422 3.28969 3.29754 3.29825 3.30871 3.31490 3.33191 3.34270 3.44572 3.61982 3.66415 3.68642 3.69319 3.69868 3.71062 3.73932 3.77040 3.78918 3.79826 3.80523 3.81187 3.83135 3.83907 3.86563 3.87177 3.87763 3.88521 3.89377 3.90150 3.91458 3.92887 3.93180 3.95034 3.97409 4.07609 4.23179 4.25352 4.37813 4.64859 4.65883 4.95438 4.98232 4.98554 4.98656 4.99302 5.01111 5.04132 5.10250 5.32785 5.34869 5.36418 5.37584 5.40466 5.43342 5.45824 5.54461 5.61663 5.62669 5.64233 5.65262 5.65589 5.68700 5.69701 5.73811 6.33030 6.33286 6.36076 6.40579 6.42803 6.46463 6.53364 6.64481 6.66478 14.56303 49.84627 49.85969 49.87188 49.88212 49.90001 49.92381 49.94136 49.96805 66.82358 66.84029 66.85387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983836 -0.310161 -0.450717 -0.420929 -0.831817 0.513116 0.478001 0.383474 0.305436 -0.664992 0.282348 -0.640724 0.332365 0.374582 0.343750 -0.666572 0.353590 -0.654067 0.301906 -0.637310 0.397258 0.274293 -0.744954 0.314974 0.398066 -0.569144 0.270660 0.283729 -0.00000 -3.9932 0.6259 -0.8023 4.1209 -59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710 11.1558 -3.2117 -7.9441 8.6145 -1.7919 3.8710 -21.1996 38.0729 -28.6539 -37.1917 -42.1742 -36.0090 -18.2605 -14.3442 25.7515 3.7225 -1424.3321 -959.0394 -711.5895 108.6672 -29.1664 34.3605 58.2601 51.0543 17.5717 -489.1046 -334.2885 -310.1615 -9.1409 -31.0394 -13.9480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125501 RMSD=1.811e-09 Dipole=-0.732842,1.0063255,1.0386336 Quadrupole=-6.2867189,-3.6255283,9.9122472,2.1364942,-4.0765631,3.020439 PG=C01 [X(B1F3H16O8)] 0 0.2499718159 -1.6086473374 0.2056926003 0 0.4367359718 -2.8726325499 -0.2825098192 0 -0.8883721344 -1.0125948843 -0.435050933 0 0.0535920998 -1.5672415753 1.6000495573 0 1.4633573553 -0.7693799755 -0.0921615783 0 1.5482906634 0.0711939513 0.476928826 0 1.5287062565 -0.445462673 -1.0771696506 0 0.7756617194 -0.2423189368 -2.9128423935 0 -0.2349351527 -0.2200040799 2.696729657 0 -2.3612567986 2.2038755167 2.1367291096 0 -3.2192383849 2.0894160005 2.5549240598 0 1.5897875689 1.4801223553 1.1364718274 0 0.9646461471 1.5155365261 1.8792040731 0 -1.7259861268 1.6605364943 2.6397646965 0 1.2730294718 2.092736062 0.4431589154 0 1.4852536543 0.2145302667 -2.413921352 0 1.1755755088 1.122846074 -2.2315300991 0 -0.2770105298 0.6544457828 3.1304436048 0 0.012475133 0.52378464 4.0391465308 0 -1.8250281575 1.6645289884 -0.5144047351 0 -2.1111880334 1.9040979452 0.3910889668 0 -1.7026596471 0.7039943012 -0.5013699896 0 0.5392551758 2.5758626659 -1.1993127871 0 0.5373376527 3.4685032961 -1.5581210561 0 -0.4094179965 2.3350561312 -0.9937756059 0 -0.6308331791 -1.3412170009 -3.2238649986 0 -0.4934576648 -2.221147693 -3.5883782893 0 -0.9519996748 -1.4777102712 -2.3193543498 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.2854062897 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) -0.0300434592 0.000000 1.367802 0.000000 1.435847 2.288869 0.000000 1.408727 2.322687 2.310100 0.000000 1.505122 2.348160 2.389008 2.342563 0.000000 2.140343 3.237038 2.818445 2.485960 1.018647 0.000000 2.152649 2.777596 2.564415 3.256049 1.038958 1.637846 0.000000 3.445064 3.735247 3.082496 4.758466 2.950756 3.490816 1.994502 0.000000 2.892876 4.045176 3.295941 1.760967 3.311182 2.862203 4.171760 5.699921 0.000000 5.008268 6.281116 4.373685 4.510083 5.332530 4.752665 5.699118 6.428242 3.272619 0.000000 5.588379 6.785212 4.898506 4.999435 6.091509 5.578586 6.493127 7.161891 3.776188 0.961312 0.000000 3.493130 4.721177 3.850273 3.444013 2.566279 1.556213 2.934590 4.475103 2.941844 4.139455 5.050740 0.000000 3.615512 4.920135 3.896268 3.226681 3.058732 2.095982 3.592190 5.107786 2.262619 3.406136 4.276777 0.971446 0.000000 4.529534 5.810910 4.159534 3.829681 4.851786 4.233764 5.370648 6.380482 2.400606 0.975618 1.555936 3.645105 2.799818 0.000000 3.847503 5.087324 3.884069 4.027513 2.917962 2.040476 2.969718 4.118568 3.563889 4.011056 4.963873 0.977913 1.578127 3.742455 0.000000 3.422320 3.895238 3.325036 4.619126 2.521731 2.895088 1.491437 0.980385 5.409864 6.281843 7.094848 3.770669 4.516035 6.159768 3.425727 0.000000 3.775957 4.506486 3.470926 4.814190 2.870581 2.929273 1.979101 1.577274 5.299107 5.723591 6.569535 3.412133 4.134832 5.695409 2.846778 0.976834 0.000000 3.735434 4.959634 3.983157 2.717959 3.929548 3.273079 4.708972 6.199485 0.977006 2.780698 3.323713 2.853524 1.961833 1.830987 3.419474 5.834302 5.574959 0.000000 4.393067 5.512927 4.815644 3.212985 4.565637 3.905504 5.423568 7.035589 1.554515 3.475126 3.885626 3.439188 2.560381 2.504540 4.120890 6.626221 6.405705 0.962609 0.000000 3.941808 5.074957 2.837360 4.294703 4.112868 3.860147 4.002037 4.018975 4.048610 2.758069 3.397813 3.797416 3.678837 3.155727 3.270818 4.082723 3.499366 4.086753 5.041086 0.000000 4.236606 5.455530 3.268774 4.265918 4.489810 4.093738 4.574391 4.884360 3.653507 1.788759 2.438094 3.799022 3.438928 2.294394 3.389871 4.863858 4.276833 3.525607 4.441119 0.979387 0.000000 3.108218 4.173389 1.901089 3.557934 3.515956 3.453431 3.477718 3.585078 3.638108 3.105312 3.682436 3.758339 3.666095 3.283633 3.416938 3.749696 3.384247 3.901923 4.857000 0.968386 1.550364 0.000000 4.423556 5.526042 3.936908 5.023705 3.642856 3.178255 3.181562 3.306693 4.857508 4.436273 5.334529 2.785705 3.283674 4.550567 1.862673 2.818879 1.892520 4.806758 5.650662 2.624779 3.163146 3.002865 0.000000 5.382479 6.468950 4.834685 5.963789 4.578887 4.087195 4.066111 3.957559 5.683770 4.863440 5.738544 3.510291 3.976415 5.100355 2.537538 3.495609 2.522486 5.528537 6.346357 3.150308 3.641630 3.711714 0.962057 0.000000 4.174484 5.323711 3.427585 4.708528 3.736003 3.334766 3.390364 3.424922 4.492060 3.691469 4.533067 3.043959 3.288416 3.923129 2.225787 3.178557 2.348126 4.455465 5.365539 1.638095 2.235978 2.138995 1.000107 1.580992 0.000000 3.550944 3.483749 2.819894 4.877466 3.810538 4.520991 3.174002 1.811778 6.038816 6.655675 7.201631 5.648332 6.062005 6.677727 5.372503 2.748487 3.212390 6.669715 7.526182 4.219216 5.078525 3.569829 4.561955 5.222330 4.305497 0.000000 3.914437 3.495491 3.400005 5.258007 4.261489 5.094143 3.680811 2.445971 6.601060 7.473042 7.984423 6.353229 6.781101 7.441530 6.163064 3.350698 3.976054 7.311529 8.122177 5.130388 5.955742 4.421340 5.457604 6.128345 5.243855 0.962299 0.000000 2.799597 2.832513 1.941901 4.047340 3.360963 4.058295 2.960145 2.205274 5.220834 5.949518 6.451616 5.210776 5.500995 5.919502 5.032924 2.968640 3.361128 5.890840 6.735483 3.727424 4.486296 2.937413 4.462039 5.221363 4.072928 0.969494 1.540578 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:.8649,-1.4963,-.0461;2.0041,-2.2329,-.2211;.7395,-.5488,-1.1177;-.3073,-2.2761,.0036;.947,-.7431,1.2544;.0515,-.415,1.6122;1.5586,.0962,1.2252;2.694,1.4087,.2423;-1.9986,-1.8264,.199;-3.4663,.6141,-1.4133;-3.9554,.3417,-2.1947;-1.2441,.3177,2.0665;-2.0117,-.0459,1.5951;-3.3932,-.1697,-.837;-1.1231,1.245,1.7804;2.231,1.4221,1.1064;1.4992,2.0653,1.0356;-2.8396,-1.3808,.4197;-3.4065,-2.0481,.8196;-.9379,1.7152,-1.4511;-1.8593,1.3916,-1.5253;-.3796,.9289,-1.5396;-.2912,2.6654,.9086;-.5078,3.5933,1.0413;-.5659,2.4252,-.0225;3.186,.8247,-1.4006;4.0004,.326,-1.5194;2.4663,.2033,-1.5902; 0.6407083 0.4677429 0.3852782 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 -936.512550055104 -936.512550055 1 9.336490332112e+02 -4.123410720713e+03 1.301993774616e+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 7.5234 164.80 0.0298 0.000 56 57 0.68904 -936.236070755 2 Singlet-A 7.6994 161.03 0.0316 0.000 53 57 -0.14774 54 57 0.65685 54 60 0.14586 3 Singlet-A 7.7756 159.45 0.0298 0.000 52 58 -0.10764 55 57 0.60110 55 58 -0.32453 4 Singlet-A 7.8770 157.40 0.0316 0.000 52 57 -0.13041 53 57 0.65641 54 57 0.15642 5 Singlet-A 7.9884 155.21 0.0654 0.000 52 57 0.48812 52 58 -0.32161 53 57 0.10384 55 57 -0.21260 55 58 -0.21425 55 59 -0.14131 6 Singlet-A 8.0717 153.60 0.0243 0.000 50 57 0.10630 51 57 0.60847 51 58 -0.15455 51 59 0.18189 7 Singlet-A 8.2126 150.97 0.0064 0.000 50 57 0.13635 56 58 0.65887 56 59 -0.13209 8 Singlet-A 8.2376 150.51 0.0081 0.000 52 57 0.38277 55 57 0.27669 55 58 0.49452 9 Singlet-A 8.2857 149.64 0.0464 0.000 50 57 0.63014 50 58 0.16614 51 58 0.10510 56 58 -0.14284 10 Singlet-A 8.4739 146.31 0.0103 0.000 52 57 0.29879 52 58 0.52346 52 59 0.10316 53 58 0.11362 55 58 -0.25902 55 59 0.13614 11 Singlet-A 8.5893 144.35 0.0139 0.000 51 57 -0.19055 51 58 -0.11660 51 59 0.11678 53 58 0.29742 53 59 -0.12671 54 58 0.28693 56 58 0.10944 56 59 0.45177 12 Singlet-A 8.6206 143.82 0.0164 0.000 53 58 -0.25295 54 58 -0.42231 54 59 0.10407 56 59 0.45050 13 Singlet-A 8.6490 143.35 0.0063 0.000 52 58 -0.11459 53 58 0.50849 53 59 -0.11947 54 57 0.10473 54 58 -0.37846 54 60 -0.11978 14 Singlet-A 8.7306 142.01 0.0054 0.000 51 57 0.20195 51 58 0.47546 51 59 -0.29305 52 59 0.11787 53 58 0.12086 55 59 -0.10598 56 59 0.18394 15 Singlet-A 8.7881 141.08 0.0008 0.000 52 58 -0.18608 52 59 -0.10861 55 59 0.64630 16 Singlet-A 8.8053 140.81 0.0268 0.000 53 60 -0.18267 54 57 -0.11434 54 58 -0.17071 54 60 0.55037 54 62 0.14831 56 60 -0.19710 17 Singlet-A 8.8405 140.25 0.0029 0.000 54 60 0.16787 56 60 0.64595 18 Singlet-A 8.9261 138.90 0.0222 0.000 49 57 0.60352 51 58 0.10522 53 59 -0.22122 54 59 -0.13950 19 Singlet-A 9.0082 137.64 0.0072 0.000 49 57 0.24969 51 58 -0.33821 51 59 -0.19972 52 59 0.13514 53 58 0.14028 53 59 0.34548 54 59 0.29567 20 Singlet-A 9.0468 137.05 0.0024 0.000 47 57 -0.10809 48 57 0.60224 51 58 -0.10676 51 59 -0.14169 52 59 0.13478 53 59 -0.13982 PT5248.400S Fri May 5 10:55:51 2023 -24.66474 -24.66400 -24.64448 -19.17314 -19.17300 -19.14862 -19.14652 -19.14553 -19.14502 -19.13761 -19.12848 -6.87849 -1.21671 -1.17705 -1.16686 -1.07612 -1.06300 -1.04221 -1.03821 -1.03652 -1.03072 -1.02065 -1.01278 -0.60669 -0.59022 -0.58658 -0.56960 -0.56518 -0.56284 -0.55720 -0.55137 -0.54921 -0.53440 -0.51579 -0.50751 -0.45416 -0.45166 -0.44667 -0.43558 -0.42897 -0.42234 -0.41565 -0.41370 -0.40963 -0.39599 -0.39250 -0.38816 -0.38224 -0.37698 -0.36723 -0.34907 -0.34268 -0.34198 -0.33970 -0.33225 -0.32739 -0.02210 -0.00084 0.01667 0.02438 0.04713 0.05130 0.06561 0.07025 0.08637 0.09237 0.09856 0.11237 0.11641 0.12322 0.12850 0.13512 0.14176 0.14338 0.14954 0.15291 0.16469 0.16725 0.17682 0.18005 0.18614 0.18954 0.19943 0.20436 0.21285 0.21647 0.21794 0.22092 0.22408 0.23216 0.23877 0.24445 0.24942 0.25461 0.25734 0.26932 0.27362 0.27532 0.28141 0.28340 0.29056 0.29296 0.30137 0.30199 0.30751 0.31868 0.32163 0.32902 0.34817 0.34855 0.36169 0.37265 0.37737 0.38919 0.39760 0.41017 0.43164 0.44239 0.45640 0.46456 0.47668 0.48003 0.49317 0.50201 0.51150 0.52184 0.53845 0.53947 0.54584 0.54880 0.56522 0.56955 0.57793 0.58426 0.59360 0.60443 0.61495 0.62814 0.63353 0.65674 0.65885 0.66855 0.67824 0.79673 0.91325 0.92333 0.93480 0.94995 0.95703 0.97188 0.97524 0.98749 0.99008 0.99892 1.01142 1.02211 1.02411 1.03664 1.03986 1.04311 1.05274 1.05887 1.06616 1.07575 1.08690 1.09579 1.12945 1.13604 1.13922 1.17486 1.21750 1.23284 1.24867 1.25997 1.26780 1.27203 1.29213 1.29924 1.30950 1.31348 1.32421 1.33214 1.33715 1.34774 1.35670 1.36922 1.38030 1.38818 1.39412 1.41157 1.42364 1.42728 1.43735 1.44230 1.44465 1.46202 1.47777 1.49031 1.50021 1.51100 1.52575 1.54310 1.55595 1.55675 1.57371 1.59396 1.60657 1.60959 1.64121 1.64944 1.68262 1.70395 1.71971 1.72555 1.74006 1.74919 1.75701 1.76502 1.81881 1.83634 1.85100 1.97517 1.98686 2.00431 2.00783 2.01664 2.03045 2.07952 2.13079 2.14922 2.16900 2.20263 2.22019 2.24963 2.25301 2.26469 2.28106 2.30163 2.31838 2.35137 2.37447 2.38619 2.41557 2.44349 2.47079 2.48391 2.49532 2.52460 2.62538 2.63608 2.65751 2.66559 2.69231 2.70778 2.73078 2.73346 2.75869 2.83069 2.86131 2.88064 3.05997 3.06350 3.09253 3.09287 3.10959 3.11339 3.11591 3.13206 3.13823 3.14513 3.15657 3.17992 3.18755 3.19536 3.23345 3.26422 3.28969 3.29754 3.29825 3.30871 3.31490 3.33191 3.34270 3.44572 3.61982 3.66415 3.68642 3.69319 3.69868 3.71062 3.73932 3.77040 3.78918 3.79826 3.80523 3.81187 3.83135 3.83907 3.86563 3.87177 3.87763 3.88521 3.89377 3.90150 3.91458 3.92887 3.93180 3.95034 3.97409 4.07609 4.23179 4.25352 4.37813 4.64859 4.65883 4.95438 4.98232 4.98554 4.98656 4.99302 5.01111 5.04132 5.10250 5.32785 5.34869 5.36418 5.37584 5.40466 5.43342 5.45824 5.54461 5.61663 5.62669 5.64233 5.65262 5.65589 5.68700 5.69701 5.73811 6.33030 6.33286 6.36076 6.40579 6.42803 6.46463 6.53364 6.64481 6.66478 14.56303 49.84627 49.85969 49.87188 49.88212 49.90001 49.92381 49.94136 49.96805 66.82358 66.84029 66.85387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.983836 -0.310161 -0.450717 -0.420929 -0.831817 0.513116 0.478001 0.383474 0.305436 -0.664992 0.282348 -0.640724 0.332365 0.374582 0.343750 -0.666572 0.353590 -0.654067 0.301906 -0.637310 0.397258 0.274293 -0.744954 0.314974 0.398066 -0.569144 0.270660 0.283729 0.00000 -3.9932 0.6259 -0.8023 4.1209 -59.0822 -73.4498 -78.1821 8.6145 -1.7919 3.8710 11.1558 -3.2117 -7.9441 8.6145 -1.7919 3.8710 -21.1996 38.0729 -28.6539 -37.1917 -42.1742 -36.0090 -18.2605 -14.3442 25.7515 3.7225 -1424.3321 -959.0394 -711.5895 108.6672 -29.1664 34.3605 58.2601 51.0543 17.5717 -489.1046 -334.2885 -310.1615 -9.1409 -31.0394 -13.9480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125501 RMSD=1.811e-09 PG=C01 [X(B1F3H16O8)] 0 0.2499718159 -1.6086473374 0.2056926003 0 0.4367359718 -2.8726325499 -0.2825098192 0 -0.8883721344 -1.0125948843 -0.435050933 0 0.0535920998 -1.5672415753 1.6000495573 0 1.4633573553 -0.7693799755 -0.0921615783 0 1.5482906634 0.0711939513 0.476928826 0 1.5287062565 -0.445462673 -1.0771696506 0 0.7756617194 -0.2423189368 -2.9128423935 0 -0.2349351527 -0.2200040799 2.696729657 0 -2.3612567986 2.2038755167 2.1367291096 0 -3.2192383849 2.0894160005 2.5549240598 0 1.5897875689 1.4801223553 1.1364718274 0 0.9646461471 1.5155365261 1.8792040731 0 -1.7259861268 1.6605364943 2.6397646965 0 1.2730294718 2.092736062 0.4431589154 0 1.4852536543 0.2145302667 -2.413921352 0 1.1755755088 1.122846074 -2.2315300991 0 -0.2770105298 0.6544457828 3.1304436048 0 0.012475133 0.52378464 4.0391465308 0 -1.8250281575 1.6645289884 -0.5144047351 0 -2.1111880334 1.9040979452 0.3910889668 0 -1.7026596471 0.7039943012 -0.5013699896 0 0.5392551758 2.5758626659 -1.1993127871 0 0.5373376527 3.4685032961 -1.5581210561 0 -0.4094179965 2.3350561312 -0.9937756059 0 -0.6308331791 -1.3412170009 -3.2238649986 0 -0.4934576648 -2.221147693 -3.5883782893 0 -0.9519996748 -1.4777102712 -2.3193543498 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.25,-1.6086,.2057;.4367,-2.8726,-.2825;-.8884,-1.0126,-.4351;.0536,-1.5672,1.6;1.4634,-.7694,-.0922;1.5483,.0712,.4769;1.5287,-.4455,-1.0772;.7757,-.2423,-2.9128;-.2349,-.22,2.6967;-2.3613,2.2039,2.1367;-3.2192,2.0894,2.5549;1.5898,1.4801,1.1365;.9646,1.5155,1.8792;-1.726,1.6605,2.6398;1.273,2.0927,.4432;1.4853,.2145,-2.4139;1.1756,1.1228,-2.2315;-.277,.6544,3.1304;.0125,.5238,4.0391;-1.825,1.6645,-.5144;-2.1112,1.9041,.3911;-1.7027,.704,-.5014;.5393,2.5759,-1.1993;.5373,3.4685,-1.5581;-.4094,2.3351,-.9938;-.6308,-1.3412,-3.2239;-.4935,-2.2211,-3.5884;-.952,-1.4777,-2.3194; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 951.2854062897 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) -0.0300434592 0.000000 1.367802 0.000000 1.435847 2.288869 0.000000 1.408727 2.322687 2.310100 0.000000 1.505122 2.348160 2.389008 2.342563 0.000000 2.140343 3.237038 2.818445 2.485960 1.018647 0.000000 2.152649 2.777596 2.564415 3.256049 1.038958 1.637846 0.000000 3.445064 3.735247 3.082496 4.758466 2.950756 3.490816 1.994502 0.000000 2.892876 4.045176 3.295941 1.760967 3.311182 2.862203 4.171760 5.699921 0.000000 5.008268 6.281116 4.373685 4.510083 5.332530 4.752665 5.699118 6.428242 3.272619 0.000000 5.588379 6.785212 4.898506 4.999435 6.091509 5.578586 6.493127 7.161891 3.776188 0.961312 0.000000 3.493130 4.721177 3.850273 3.444013 2.566279 1.556213 2.934590 4.475103 2.941844 4.139455 5.050740 0.000000 3.615512 4.920135 3.896268 3.226681 3.058732 2.095982 3.592190 5.107786 2.262619 3.406136 4.276777 0.971446 0.000000 4.529534 5.810910 4.159534 3.829681 4.851786 4.233764 5.370648 6.380482 2.400606 0.975618 1.555936 3.645105 2.799818 0.000000 3.847503 5.087324 3.884069 4.027513 2.917962 2.040476 2.969718 4.118568 3.563889 4.011056 4.963873 0.977913 1.578127 3.742455 0.000000 3.422320 3.895238 3.325036 4.619126 2.521731 2.895088 1.491437 0.980385 5.409864 6.281843 7.094848 3.770669 4.516035 6.159768 3.425727 0.000000 3.775957 4.506486 3.470926 4.814190 2.870581 2.929273 1.979101 1.577274 5.299107 5.723591 6.569535 3.412133 4.134832 5.695409 2.846778 0.976834 0.000000 3.735434 4.959634 3.983157 2.717959 3.929548 3.273079 4.708972 6.199485 0.977006 2.780698 3.323713 2.853524 1.961833 1.830987 3.419474 5.834302 5.574959 0.000000 4.393067 5.512927 4.815644 3.212985 4.565637 3.905504 5.423568 7.035589 1.554515 3.475126 3.885626 3.439188 2.560381 2.504540 4.120890 6.626221 6.405705 0.962609 0.000000 3.941808 5.074957 2.837360 4.294703 4.112868 3.860147 4.002037 4.018975 4.048610 2.758069 3.397813 3.797416 3.678837 3.155727 3.270818 4.082723 3.499366 4.086753 5.041086 0.000000 4.236606 5.455530 3.268774 4.265918 4.489810 4.093738 4.574391 4.884360 3.653507 1.788759 2.438094 3.799022 3.438928 2.294394 3.389871 4.863858 4.276833 3.525607 4.441119 0.979387 0.000000 3.108218 4.173389 1.901089 3.557934 3.515956 3.453431 3.477718 3.585078 3.638108 3.105312 3.682436 3.758339 3.666095 3.283633 3.416938 3.749696 3.384247 3.901923 4.857000 0.968386 1.550364 0.000000 4.423556 5.526042 3.936908 5.023705 3.642856 3.178255 3.181562 3.306693 4.857508 4.436273 5.334529 2.785705 3.283674 4.550567 1.862673 2.818879 1.892520 4.806758 5.650662 2.624779 3.163146 3.002865 0.000000 5.382479 6.468950 4.834685 5.963789 4.578887 4.087195 4.066111 3.957559 5.683770 4.863440 5.738544 3.510291 3.976415 5.100355 2.537538 3.495609 2.522486 5.528537 6.346357 3.150308 3.641630 3.711714 0.962057 0.000000 4.174484 5.323711 3.427585 4.708528 3.736003 3.334766 3.390364 3.424922 4.492060 3.691469 4.533067 3.043959 3.288416 3.923129 2.225787 3.178557 2.348126 4.455465 5.365539 1.638095 2.235978 2.138995 1.000107 1.580992 0.000000 3.550944 3.483749 2.819894 4.877466 3.810538 4.520991 3.174002 1.811778 6.038816 6.655675 7.201631 5.648332 6.062005 6.677727 5.372503 2.748487 3.212390 6.669715 7.526182 4.219216 5.078525 3.569829 4.561955 5.222330 4.305497 0.000000 3.914437 3.495491 3.400005 5.258007 4.261489 5.094143 3.680811 2.445971 6.601060 7.473042 7.984423 6.353229 6.781101 7.441530 6.163064 3.350698 3.976054 7.311529 8.122177 5.130388 5.955742 4.421340 5.457604 6.128345 5.243855 0.962299 0.000000 2.799597 2.832513 1.941901 4.047340 3.360963 4.058295 2.960145 2.205274 5.220834 5.949518 6.451616 5.210776 5.500995 5.919502 5.032924 2.968640 3.361128 5.890840 6.735483 3.727424 4.486296 2.937413 4.462039 5.221363 4.072928 0.969494 1.540578 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:.8649,-1.4963,-.0461;2.0041,-2.2329,-.2211;.7395,-.5488,-1.1177;-.3073,-2.2761,.0036;.947,-.7431,1.2544;.0515,-.415,1.6122;1.5586,.0962,1.2252;2.694,1.4087,.2423;-1.9986,-1.8264,.199;-3.4663,.6141,-1.4133;-3.9554,.3417,-2.1947;-1.2441,.3177,2.0665;-2.0117,-.0459,1.5951;-3.3932,-.1697,-.837;-1.1231,1.245,1.7804;2.231,1.4221,1.1064;1.4992,2.0653,1.0356;-2.8396,-1.3808,.4197;-3.4065,-2.0481,.8196;-.9379,1.7152,-1.4511;-1.8593,1.3916,-1.5253;-.3796,.9289,-1.5396;-.2912,2.6654,.9086;-.5078,3.5933,1.0413;-.5659,2.4252,-.0225;3.186,.8247,-1.4006;4.0004,.326,-1.5194;2.4663,.2033,-1.5902; 0.6407083 0.4677429 0.3852782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.37D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518966022530 -936.560191935225 -0.041225912694 -936.560406541338 -0.000214606114 -936.560704269095 -0.000297727757 -936.560723773712 -0.000019504616 -936.560725102006 -0.000001328295 -936.560725212846 -0.000000110839 -936.560725227515 -0.000000014669 -936.560725227638 -0.000000000123 -936.560725227746 -0.000000000108 -936.560725228 10 9.335114319695e+02 -4.123648419791e+03 1.302320899764e+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. PT2546.300S Fri May 5 11:01:09 2023 -24.66166 -24.66012 -24.64153 -19.17039 -19.16962 -19.14695 -19.14523 -19.14439 -19.14384 -19.13692 -19.12716 -6.86668 -1.21143 -1.17246 -1.16225 -1.07230 -1.05941 -1.03962 -1.03572 -1.03388 -1.02818 -1.01827 -1.01022 -0.60191 -0.58629 -0.58292 -0.56685 -0.56232 -0.56000 -0.55469 -0.54855 -0.54668 -0.53082 -0.51150 -0.50353 -0.45218 -0.45003 -0.44465 -0.43372 -0.42676 -0.42096 -0.41443 -0.41260 -0.40801 -0.39466 -0.39152 -0.38691 -0.38035 -0.37553 -0.36527 -0.34779 -0.34207 -0.34131 -0.33902 -0.33200 -0.32666 -0.02147 -0.00067 0.01601 0.02406 0.04632 0.04995 0.06478 0.06942 0.08551 0.09118 0.09778 0.11169 0.11587 0.12266 0.12771 0.13391 0.13960 0.14232 0.14791 0.15248 0.16147 0.16353 0.17392 0.17820 0.18202 0.18738 0.19510 0.19889 0.21011 0.21259 0.21354 0.21893 0.21961 0.22807 0.23475 0.23902 0.24421 0.25103 0.25310 0.26547 0.26667 0.26862 0.27534 0.27859 0.28043 0.28360 0.29353 0.29555 0.29795 0.30390 0.31498 0.32334 0.33216 0.34117 0.35198 0.36220 0.36972 0.37810 0.38185 0.39917 0.40604 0.41577 0.42502 0.43320 0.43527 0.44927 0.45171 0.46326 0.47793 0.48670 0.49290 0.49894 0.50365 0.50988 0.51270 0.52330 0.53047 0.53548 0.54724 0.55329 0.56190 0.56370 0.57771 0.59376 0.59862 0.59999 0.61631 0.62622 0.63083 0.63497 0.65604 0.66474 0.66810 0.68150 0.68895 0.69876 0.70817 0.72361 0.73368 0.73602 0.75313 0.75803 0.76628 0.78055 0.79415 0.80418 0.80825 0.81295 0.81936 0.82683 0.84261 0.85186 0.85494 0.87272 0.88081 0.88274 0.88866 0.90826 0.91109 0.91336 0.92103 0.93164 0.94946 0.95034 0.95803 0.96450 0.97411 0.97933 0.98151 0.98717 1.00157 1.00398 1.01414 1.02302 1.02931 1.03363 1.03920 1.04937 1.05661 1.06342 1.07491 1.07921 1.08537 1.09906 1.10414 1.11292 1.11695 1.11963 1.12853 1.13739 1.14591 1.15724 1.17025 1.18078 1.18860 1.19103 1.20277 1.20588 1.22518 1.23659 1.24713 1.25161 1.25575 1.25940 1.26431 1.27748 1.28406 1.28887 1.29124 1.30650 1.30875 1.32575 1.33863 1.34770 1.35279 1.36429 1.37193 1.38322 1.38672 1.39604 1.40290 1.40728 1.42419 1.43138 1.43567 1.44856 1.45638 1.46501 1.47993 1.49145 1.49636 1.50749 1.50946 1.51964 1.54069 1.54113 1.55749 1.56054 1.57131 1.58189 1.59056 1.60061 1.61986 1.62734 1.63751 1.65326 1.65927 1.66882 1.68993 1.70230 1.71276 1.72955 1.75469 1.75829 1.76879 1.78412 1.79935 1.82293 1.83539 1.85415 1.88133 1.89686 1.91242 1.92892 1.95953 1.97680 2.00187 2.05030 2.05283 2.07208 2.08043 2.11857 2.12675 2.13977 2.14793 2.15535 2.19886 2.23165 2.23505 2.26181 2.28553 2.35000 2.36068 2.38727 2.45432 2.53173 2.58832 2.61561 2.64000 2.67321 2.70266 2.71215 2.71479 2.74989 2.75932 2.77391 2.78489 2.79984 2.81736 2.82863 2.84490 2.87721 2.88392 2.90463 2.94415 3.00242 3.04119 3.05294 3.08540 3.09649 3.13166 3.14026 3.18798 3.20106 3.21321 3.22495 3.23556 3.24359 3.28309 3.28786 3.29803 3.30964 3.33433 3.34052 3.35179 3.36673 3.36919 3.38290 3.39037 3.40416 3.41542 3.42765 3.44310 3.45523 3.45632 3.46396 3.47289 3.48254 3.49011 3.49805 3.50381 3.51171 3.53207 3.54908 3.55749 3.57413 3.59194 3.63878 3.66765 3.68534 3.73247 3.74929 3.75682 3.81401 3.82183 3.84403 3.88705 3.90298 3.97676 3.99656 4.01861 4.02051 4.06167 4.11152 4.12353 4.12458 4.14173 4.15498 4.16498 4.17423 4.20621 4.22575 4.23821 4.26490 4.28829 4.30463 4.31546 4.33671 4.34601 4.35849 4.37998 4.39513 4.41538 4.60191 4.61302 4.61979 4.63729 4.65726 4.67005 4.68132 4.69343 4.70316 4.70650 4.71450 4.72771 4.73277 4.74391 4.75145 4.76903 4.78994 4.80234 4.81247 4.82123 4.83861 4.86006 4.87424 4.88735 4.91042 4.93272 4.94014 4.97682 4.98239 5.00085 5.03243 5.05669 5.06768 5.07919 5.09763 5.10473 5.11335 5.12153 5.13006 5.14005 5.14880 5.15635 5.16338 5.17713 5.20184 5.21800 5.22155 5.23904 5.24589 5.25687 5.27393 5.28028 5.29478 5.30264 5.30639 5.32309 5.32937 5.34298 5.35611 5.36533 5.36866 5.38258 5.38764 5.40369 5.41552 5.43098 5.43884 5.45543 5.45966 5.46275 5.49412 5.50655 5.52574 5.54260 5.54673 5.57216 5.57293 5.57709 5.58717 5.59677 5.61322 5.62606 5.64440 5.66174 5.68007 5.68516 5.71022 5.72736 5.73769 5.74352 5.76289 5.76833 5.78565 5.78907 5.79629 5.83239 5.86198 5.88196 5.92723 6.09603 6.45290 6.46836 6.50610 6.54034 6.56180 6.60348 6.63951 6.64215 6.65074 6.65374 6.68165 6.71423 6.74998 6.75951 6.78294 6.80822 6.86066 6.88331 6.90756 6.91824 6.94311 6.95171 6.96351 6.97436 6.97567 6.98166 6.99872 7.00377 7.01103 7.02884 7.05385 7.05930 7.09492 7.11173 7.13532 7.15121 7.18064 7.23674 7.35006 7.37000 7.43085 7.44824 7.48996 7.65037 8.02161 8.05974 14.33474 14.34892 14.35206 14.35773 14.37296 14.37450 14.38974 14.39867 14.40644 14.41217 14.41674 14.42619 14.42939 14.43445 14.44272 14.44893 14.45671 14.45981 14.46613 14.47412 14.48323 14.49609 14.49837 14.57735 14.64419 14.65244 14.65670 14.66703 14.68846 14.70723 14.71439 14.76842 14.94524 15.02580 15.03038 15.03517 15.04204 15.05603 15.07419 15.07611 16.01246 19.33480 19.34587 19.36737 19.36788 19.38844 19.39674 19.40400 19.41827 19.45328 19.48329 19.51143 19.57555 19.59809 19.64941 19.68455 49.97161 49.98248 49.99947 50.01752 50.03568 50.04834 50.05783 50.12261 66.99413 67.05752 67.09073 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 1.183377 -0.397349 -0.477870 -0.381550 -1.066760 0.574536 0.593120 0.389842 0.370984 -0.653182 0.240004 -0.664292 0.298069 0.391609 0.350820 -0.755150 0.367752 -0.632562 0.257037 -0.716983 0.416861 0.324357 -0.743936 0.271279 0.474614 -0.563399 0.235555 0.313218 -0.00000 -3.8390 0.7905 -0.6408 3.9716 -58.8913 -72.8141 -77.1982 8.4266 -1.6787 3.5302 10.7433 -3.1796 -7.5637 8.4266 -1.6787 3.5302 -19.8747 37.4582 -26.4563 -36.0590 -39.1318 -34.4942 -17.5242 -13.2168 24.6771 3.9432 -1423.2240 -956.3592 -704.6227 106.3287 -28.2009 32.5004 56.0740 50.2915 16.7111 -485.5906 -333.4187 -306.6043 -11.9019 -30.0455 -12.9311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5607252 RMSD=3.049e-09 Dipole=-0.6609806,1.0380351,0.9628683 Quadrupole=-5.9592208,-3.6760551,9.6352759,1.9720725,-3.8666706,2.9030735 PG=C01[X(B1F3H16O8)] 0 0.2499718159 -1.6086473374 0.2056926003 0 0.4367359718 -2.8726325499 -0.2825098192 0 -0.8883721344 -1.0125948843 -0.435050933 0 0.0535920998 -1.5672415753 1.6000495573 0 1.4633573553 -0.7693799755 -0.0921615783 0 1.5482906634 0.0711939513 0.476928826 0 1.5287062565 -0.445462673 -1.0771696506 0 0.7756617194 -0.2423189368 -2.9128423935 0 -0.2349351527 -0.2200040799 2.696729657 0 -2.3612567986 2.2038755167 2.1367291096 0 -3.2192383849 2.0894160005 2.5549240598 0 1.5897875689 1.4801223553 1.1364718274 0 0.9646461471 1.5155365261 1.8792040731 0 -1.7259861268 1.6605364943 2.6397646965 0 1.2730294718 2.092736062 0.4431589154 0 1.4852536543 0.2145302667 -2.413921352 0 1.1755755088 1.122846074 -2.2315300991 0 -0.2770105298 0.6544457828 3.1304436048 0 0.012475133 0.52378464 4.0391465308 0 -1.8250281575 1.6645289884 -0.5144047351 0 -2.1111880334 1.9040979452 0.3910889668 0 -1.7026596471 0.7039943012 -0.5013699896 0 0.5392551758 2.5758626659 -1.1993127871 0 0.5373376527 3.4685032961 -1.5581210561 0 -0.4094179965 2.3350561312 -0.9937756059 0 -0.6308331791 -1.3412170009 -3.2238649986 0 -0.4934576648 -2.221147693 -3.5883782893 0 -0.9519996748 -1.4777102712 -2.3193543498