Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF86 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4606,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071902/Gau-15373.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071902/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF86 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF86 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 19 17 18 20 21 23 24 25 1.0394 1.0366 1.0179 1.4767 1.4791 0.9956 1.6545 0.9652 0.9633 1.6967 1.5443 0.9629 1.4506 0.9641 0.9629 0.9834 1.7462 0.9641 0.9897 0.9677 0.9628 1.4202 1.399 1.4076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.1145 105.663 108.9003 103.9139 102.6653 105.6093 113.5071 124.1686 113.525 101.3747 105.8539 104.9113 102.492 111.8216 104.2302 107.4581 102.0881 105.1559 98.9364 102.0654 104.118 111.3149 112.5084 107.7064 107.3093 108.122 109.8014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 13 5 1 1 11 1 13 5 2 3 4 8 15 18 2 3 4 8 15 18 11 16 13 7 19 16 11 16 13 7 19 16 5 6 7 4 5 4 5 6 7 4 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.397 174.3548 173.6045 181.1648 172.5541 185.1149 180.3846 185.5515 178.8179 184.6701 183.6792 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 20 21 20 21 156.5795 -55.6348 -88.0342 59.7515 -156.5855 -48.022 -40.5514 68.0121 -36.9521 73.1382 -150.7632 -40.673 -10.962 99.7494 96.6265 -152.662 -6.6612 103.474 -115.7123 -5.5772 140.5665 -98.9429 22.2036 -74.2209 46.2698 167.4163 -73.587 -179.7405 35.8508 -70.3027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 792.2211257253 25 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= 326 RedAO= T EigKep= 1.99D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 64 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00154 0.00296 0.00393 0.00506 0.00768 0.01024 0.01203 0.01486 0.01696 0.02037 0.02340 0.02601 0.02646 0.03060 0.03401 0.03520 0.03960 0.04152 0.04621 0.04987 0.05365 0.05635 0.05819 0.06247 0.07274 0.07389 0.07586 0.07895 0.08395 0.08984 0.09865 0.10279 0.10641 0.10993 0.11691 0.12460 0.13057 0.13378 0.14617 0.15369 0.15865 0.17189 0.19494 0.21116 0.25469 0.26170 0.27977 0.33266 0.39327 0.40823 0.42240 0.43415 0.43957 0.46682 0.48369 0.49922 0.51254 0.53982 0.54519 0.54663 0.54771 0.54898 0.55061 0.55455 0.58207 1.11051 1.86604 3.91219 -2.46381601e-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 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 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 1.93508 1.94669 1.91974 2.93702 2.86918 1.87202 3.30065 1.83974 1.82520 3.27315 2.97342 1.82405 2.74661 1.82593 1.84473 1.85055 3.50510 1.82546 1.86949 1.83780 1.82437 2.69975 2.66347 2.69216 1.90590 1.83801 1.89324 1.82806 1.75671 1.92021 1.99651 2.03552 1.96930 1.72435 1.89808 1.84052 1.67589 1.96703 1.79812 1.93658 1.84117 1.85003 1.63415 1.92910 1.82982 1.94464 1.96322 1.87398 1.88981 1.88311 1.90729 3.18023 3.12986 2.92862 3.00231 2.98562 3.01229 3.30434 3.10687 3.30692 3.16276 3.32780 3.22416 2.54030 -1.34873 -1.73071 0.66344 -2.41470 -0.52070 -0.39909 1.49491 -0.92040 1.08031 -2.91275 -0.91204 0.24256 2.28067 2.14448 -2.10060 0.26171 2.09948 -1.65788 0.17989 2.71730 -1.44005 0.65885 -1.20227 0.92356 3.02246 -1.67679 2.76442 0.04032 -1.80165 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00006 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00007 0.00001 -0.00016 -0.00003 -0.00024 0.00000 -0.00001 -0.00004 0.00027 0.00000 0.00027 0.00000 0.00003 0.00004 -0.00055 0.00004 -0.00000 0.00000 -0.00003 0.00010 -0.00004 0.00005 -0.00003 0.00017 0.00024 0.00011 0.00032 0.00018 0.00026 -0.00021 -0.00013 -0.00002 -0.00033 0.00008 0.00015 -0.00043 -0.00002 0.00004 -0.00015 -0.00002 0.00043 0.00041 0.00005 -0.00002 -0.00006 0.00003 0.00002 0.00001 0.00003 -0.00016 0.00016 -0.00048 0.00018 0.00033 -0.00009 -0.00034 0.00006 -0.00006 0.00012 0.00043 -0.00026 0.00015 -0.00009 0.00029 0.00005 -0.00055 -0.00052 -0.00017 -0.00014 0.00055 0.00047 0.00018 0.00010 -0.00000 -0.00012 0.00036 0.00024 0.00006 -0.00004 0.00055 0.00044 -0.00050 -0.00053 -0.00052 -0.00047 -0.00051 -0.00049 -0.00043 -0.00067 -0.00032 -0.00055 -0.00006 -0.00005 -0.00005 0.00031 -0.00003 -0.00002 0.00028 -0.00007 -0.00003 -0.00008 0.00012 0.00001 -0.00022 -0.00003 -0.00010 -0.00002 -0.00032 -0.00001 -0.00001 -0.00002 0.00001 0.00007 0.00002 0.00001 0.00017 0.00006 -0.00005 0.00000 -0.00005 0.00021 -0.00002 0.00001 -0.00007 -0.00012 0.00002 0.00006 0.00005 -0.00002 -0.00007 -0.00006 -0.00005 -0.00002 0.00019 0.00054 -0.00005 0.00001 0.00006 0.00007 -0.00007 -0.00007 -0.00000 -0.00001 -0.00012 0.00025 -0.00002 -0.00010 0.00011 0.00052 0.00001 0.00001 -0.00023 0.00006 0.00016 -0.00022 -0.00030 0.00005 -0.00003 0.00021 0.00016 0.00017 0.00012 0.00023 0.00014 0.00013 0.00004 -0.00007 -0.00011 -0.00005 -0.00009 0.00017 0.00016 0.00013 0.00012 0.00014 0.00010 0.00018 0.00004 0.00001 0.00009 0.00007 0.00001 0.00006 0.00000 -0.00005 0.00008 0.00002 0.00032 -0.00019 -0.00006 0.00004 -0.00007 -0.00004 -0.00013 0.00039 0.00001 0.00005 -0.00002 -0.00007 0.00002 -0.00087 0.00002 -0.00001 -0.00001 -0.00002 0.00016 -0.00001 0.00006 0.00014 0.00024 0.00019 0.00011 0.00027 0.00039 0.00024 -0.00020 -0.00021 -0.00015 -0.00031 0.00013 0.00020 -0.00045 -0.00009 -0.00002 -0.00021 -0.00003 0.00062 0.00095 -0.00000 -0.00001 -0.00000 0.00009 -0.00005 -0.00006 0.00003 -0.00017 0.00004 -0.00023 0.00017 0.00023 0.00003 0.00018 0.00007 -0.00006 -0.00011 0.00049 -0.00010 -0.00007 -0.00039 0.00034 0.00002 -0.00034 -0.00036 -0.00000 -0.00002 0.00078 0.00061 0.00031 0.00014 -0.00007 -0.00023 0.00030 0.00015 0.00023 0.00013 0.00067 0.00057 -0.00036 -0.00043 -0.00034 -0.00043 -0.00050 -0.00041 -0.00036 -0.00066 -0.00026 -0.00055 1.93503 1.94677 1.91976 2.93734 2.86899 1.87197 3.30070 1.83967 1.82516 3.27302 2.97381 1.82406 2.74666 1.82590 1.84466 1.85057 3.50424 1.82548 1.86948 1.83778 1.82434 2.69991 2.66345 2.69222 1.90603 1.83825 1.89343 1.82817 1.75698 1.92060 1.99676 2.03533 1.96910 1.72421 1.89778 1.84065 1.67609 1.96658 1.79802 1.93656 1.84096 1.84999 1.63477 1.93005 1.82982 1.94463 1.96322 1.87407 1.88976 1.88305 1.90732 3.18006 3.12990 2.92839 3.00248 2.98585 3.01232 3.30452 3.10694 3.30687 3.16264 3.32829 3.22406 2.54022 -1.34912 -1.73038 0.66346 -2.41504 -0.52106 -0.39909 1.49489 -0.91962 1.08092 -2.91244 -0.91190 0.24248 2.28044 2.14478 -2.10045 0.26195 2.09961 -1.65721 0.18046 2.71694 -1.44048 0.65852 -1.20270 0.92306 3.02206 -1.67716 2.76376 0.04007 -1.80220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000021 0.001416 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.121265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 19 17 18 20 21 23 24 25 1.024 1.0301 1.0159 1.5542 1.5183 0.9906 1.7466 0.9735 0.9659 1.7321 1.5735 0.9652 1.4534 0.9662 0.9762 0.9793 1.8548 0.966 0.9893 0.9725 0.9654 1.4286 1.4094 1.4246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.1998 105.3103 108.4745 104.74 100.6518 110.0199 114.3917 116.627 112.8328 98.7982 108.7522 105.4541 96.0214 112.7025 103.0244 110.9577 105.4913 105.9986 93.6301 110.5291 104.8409 111.4195 112.4843 107.3711 108.278 107.8945 109.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 13 5 1 1 11 1 13 2 3 4 8 15 18 2 3 4 8 15 11 16 13 7 19 16 11 16 13 7 19 5 6 7 4 5 4 5 6 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3278 167.7973 172.0198 171.0635 172.5917 189.3248 178.0107 189.4727 181.2126 190.6687 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 20 21 20 145.5484 -77.2765 -99.1626 38.0125 -138.3524 -29.8341 -22.8663 85.6521 -52.7353 61.897 -166.8883 -52.256 13.8975 130.6726 122.8696 -120.3554 14.995 120.2916 -94.9896 10.3069 155.6899 -82.5086 37.7494 -68.8852 52.9164 173.1744 -96.0732 158.3897 2.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0244747353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4607,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; 0.000000 1.039388 0.000000 1.036595 1.680725 0.000000 2.852132 1.936950 3.588870 0.000000 3.868463 4.036585 3.211651 5.199722 0.000000 3.490076 3.528526 3.070950 4.449325 0.965216 0.000000 2.558279 2.956134 3.097861 3.613000 4.084916 3.425602 0.000000 1.017908 1.639433 1.671599 2.985495 3.726303 3.217607 1.544314 0.000000 4.242495 4.584629 3.614129 5.799359 0.963252 1.518761 4.043638 3.935285 0.000000 3.094366 3.684030 3.589892 4.446061 4.654608 4.113078 0.962880 2.120910 4.446832 0.000000 2.513828 1.476676 3.032156 0.995629 4.686786 4.055056 3.867276 2.916057 5.382904 4.717743 0.000000 2.927247 1.971806 3.228649 1.553984 4.142325 3.473576 3.973604 3.191176 4.902041 4.897172 0.964140 0.000000 3.797585 3.174908 4.712696 1.654514 6.262105 5.413121 3.621939 3.580842 6.695089 4.296227 2.644303 3.079022 0.000000 3.398094 3.023879 4.380865 2.086563 6.144839 5.333733 2.993343 3.055644 6.469618 3.534617 2.960978 3.479397 0.962882 0.000000 4.313475 3.722360 5.156380 2.216741 6.216450 5.302249 3.630884 3.923669 6.603036 4.330162 3.165047 3.329378 0.983351 1.536107 0.000000 2.515488 2.997997 1.479144 4.820215 2.679818 2.997286 4.189695 2.996365 3.085718 4.610451 4.110921 4.075005 6.073357 5.806274 6.439319 0.000000 2.952293 3.178430 1.993247 4.891959 3.105255 3.440126 4.919248 3.619777 3.694470 5.425304 4.049494 3.993032 6.309268 6.160143 6.725330 0.964110 0.000000 2.880027 3.243541 1.944350 4.872794 1.696673 2.128020 4.029789 3.106384 2.164733 4.520769 4.207641 3.958986 6.093361 5.880244 6.312564 0.989696 1.551753 0.000000 5.546522 5.050861 6.262391 3.722789 6.545230 5.581937 4.198072 4.952202 6.813467 4.829697 4.542531 4.397402 2.727370 3.068107 1.746235 7.391583 7.755291 7.056209 0.000000 5.189757 4.844110 5.847063 3.861731 5.945648 4.995185 3.508165 4.469446 6.108362 4.094646 4.595968 4.410183 3.020669 3.112365 2.123849 6.921502 7.380196 6.533408 0.967684 0.000000 6.124659 5.689842 6.914298 4.344004 7.375570 6.419207 4.639036 5.494749 7.585391 5.130576 5.240626 5.212530 3.057656 3.285079 2.163127 8.115466 8.516933 7.829511 0.962774 1.522448 0.000000 3.573648 3.732496 3.908537 4.041764 3.716928 2.927866 1.450564 2.646750 3.619566 2.036240 4.306325 4.094819 4.036871 3.663829 3.702992 4.725913 5.415842 4.263813 3.689330 2.842009 4.252524 0.000000 4.680072 4.708585 5.181872 4.501252 5.025146 4.185589 2.370405 3.745251 4.917202 2.724427 5.018034 4.836233 3.989774 3.664665 3.401256 6.110204 6.766131 5.665329 2.861326 1.905669 3.227573 1.420216 0.000000 4.352913 4.702834 4.412346 5.318093 3.458822 2.920420 2.369580 3.458100 3.017134 2.547794 5.438036 5.140298 5.430968 5.023021 5.090714 4.865725 5.653484 4.264971 4.894706 3.982949 5.427636 1.398958 2.270765 0.000000 3.438121 3.266925 3.660535 3.382093 3.090323 2.143033 2.308155 2.792612 3.327955 3.163800 3.494527 3.029362 3.780832 3.721976 3.431592 4.369306 4.861122 3.804262 3.492819 2.857612 4.294449 1.407631 2.289556 2.296235 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4072,1.4717,1.1007;-.9417,1.9989,.3353;-2.3478,1.1875,.7705;.7604,2.5264,-.4237;-2.7849,-1.1541,-1.3837;-1.8398,-.9588,-1.3664;.1494,-.5377,1.3905;-.8417,.6374,1.243;-2.8598,-1.9798,-.8933;.1139,-.9642,2.253;-.1754,2.683,-.7255;-.2757,2.1391,-1.5153;2.2254,2.2143,.2791;1.9729,1.8207,1.1208;2.7093,1.4968,-.1878;-3.6718,.7619,.2667;-4.0153,1.4758,-.2827;-3.4305,.041,-.367;3.6055,.1702,-.8851;3.0723,-.5643,-.5495;4.3982,.1537,-.3389;.5097,-1.4397,.3131;1.8927,-1.7609,.3495;-.199,-2.6448,.3639;.2449,-.7816,-.9028; 0.7660815 0.5263093 0.3772490 -24.64067 -24.63967 -24.63586 -19.16361 -19.13959 -19.13749 -19.13453 -19.13357 -19.12618 -19.11989 -6.84739 -1.19751 -1.15290 -1.14985 -1.07154 -1.03626 -1.03113 -1.02372 -1.01861 -1.00824 -1.00392 -0.57556 -0.57112 -0.56408 -0.54463 -0.54333 -0.54244 -0.54160 -0.53144 -0.52434 -0.50031 -0.49459 -0.44467 -0.43014 -0.42580 -0.42052 -0.41332 -0.40752 -0.40526 -0.40027 -0.39834 -0.38387 -0.38259 -0.36638 -0.35782 -0.33952 -0.33608 -0.33440 -0.32951 -0.32454 -0.32058 -0.00790 0.01547 0.02449 0.02958 0.06036 0.06643 0.08147 0.08860 0.09365 0.11114 0.12039 0.12937 0.13708 0.13981 0.14297 0.14624 0.15198 0.15514 0.16886 0.17074 0.17751 0.18222 0.18741 0.19792 0.20231 0.21104 0.21468 0.22365 0.22437 0.23120 0.24109 0.24916 0.25424 0.25588 0.26065 0.26789 0.27574 0.28157 0.28285 0.29017 0.29380 0.29771 0.30120 0.31003 0.32129 0.32644 0.33145 0.33288 0.34332 0.35891 0.36576 0.38370 0.39595 0.40866 0.42225 0.43212 0.43794 0.46056 0.48579 0.49184 0.49686 0.49883 0.52570 0.52784 0.53733 0.54204 0.55974 0.56416 0.56870 0.57684 0.59501 0.59945 0.60225 0.63032 0.63798 0.65053 0.66889 0.68256 0.70413 0.76357 0.92581 0.93670 0.94836 0.95763 0.96351 0.97285 0.98886 0.99047 0.99385 0.99858 1.01063 1.01865 1.02951 1.04407 1.06193 1.07696 1.08488 1.09297 1.09783 1.11414 1.12977 1.13792 1.19031 1.20790 1.22099 1.23341 1.24730 1.26970 1.28666 1.29245 1.31296 1.32663 1.33959 1.34767 1.35827 1.37005 1.37476 1.37897 1.38322 1.40587 1.41402 1.42291 1.42859 1.44129 1.45046 1.45953 1.46783 1.48811 1.50168 1.52038 1.54941 1.56196 1.56287 1.58178 1.59687 1.60464 1.63001 1.64079 1.66087 1.67971 1.70145 1.71139 1.73487 1.73888 1.75043 1.78537 1.79609 1.85077 1.90225 1.94361 1.99699 2.00525 2.01464 2.02480 2.05367 2.06579 2.07910 2.11371 2.15079 2.16648 2.22908 2.27446 2.29099 2.32297 2.33096 2.35245 2.39662 2.40133 2.45448 2.48763 2.60208 2.60706 2.63444 2.64850 2.65290 2.68372 2.70874 2.72441 2.74952 2.75326 2.79979 2.82487 2.86882 2.89442 3.08850 3.08990 3.10229 3.10770 3.11489 3.12564 3.14333 3.14995 3.15491 3.16383 3.17466 3.18970 3.22314 3.27851 3.30231 3.30688 3.31720 3.32691 3.33889 3.34873 3.50113 3.53731 3.63718 3.68647 3.69723 3.71371 3.72868 3.78750 3.80824 3.81371 3.82340 3.83900 3.84849 3.87859 3.88027 3.88375 3.89978 3.90221 3.91804 3.92296 3.93602 3.94980 3.96273 3.97693 4.11104 4.24054 4.26808 4.37906 4.65152 4.67317 4.95726 4.98444 4.99863 5.00626 5.01444 5.07691 5.16359 5.30068 5.36038 5.39494 5.40499 5.41429 5.43098 5.57622 5.61445 5.63024 5.64973 5.65760 5.70354 5.77861 5.80967 6.33332 6.33653 6.37003 6.41335 6.42632 6.45343 6.51783 6.60866 6.62899 14.57358 49.86242 49.88091 49.88978 49.90808 49.92544 49.94675 49.96876 66.83042 66.85406 66.86089 1-A. -3.2950 2.6187 2.2685 4.7813 -57.7603 -86.1521 -66.9022 -3.8792 9.7137 -3.6779 12.5112 -15.8806 3.3694 -3.8792 9.7137 -3.6779 29.9899 -23.7897 22.7809 -42.0861 5.9297 7.6093 4.8326 -0.2613 -4.0881 13.6062 -1558.7194 -1380.5167 -334.0078 -104.5612 137.7973 -33.3298 28.5114 9.3694 -44.4126 -476.4542 -456.9639 -243.4123 -30.7469 9.1329 -8.1075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; 0.000000 1.023998 0.000000 1.030144 1.674390 0.000000 2.835460 1.966696 3.561569 0.000000 4.029464 4.135447 3.334286 5.105703 0.000000 3.641650 3.690631 3.165061 4.428982 0.973549 0.000000 2.583227 2.945728 3.101695 3.364005 4.378023 3.589370 0.000000 1.015883 1.621711 1.660258 2.866118 3.977590 3.408394 1.573464 0.000000 4.664254 4.907691 3.946647 5.905895 0.965854 1.535957 4.696754 4.494239 0.000000 3.141005 3.668933 3.660172 4.158796 5.088795 4.354122 0.965245 2.159147 5.286992 0.000000 2.570062 1.554203 3.128151 0.990633 4.785800 4.267436 3.809716 2.926758 5.658650 4.630083 0.000000 3.040758 2.077188 3.348734 1.557271 4.275548 3.793199 4.117677 3.345055 5.186935 5.024301 0.966240 0.000000 3.603523 3.119839 4.468435 1.746630 5.908560 5.060988 2.864566 3.158769 6.536325 3.439543 2.715976 3.192839 0.000000 3.036739 2.807272 3.880767 2.088391 5.391364 4.540093 1.907753 2.395518 5.937640 2.470138 2.907676 3.382507 0.976189 0.000000 4.292676 3.799269 5.052455 2.308667 5.953726 5.046296 3.162663 3.751714 6.533709 3.763694 3.273176 3.504377 0.979268 1.530617 0.000000 2.548078 3.055068 1.518303 4.848204 2.713967 2.999941 4.196158 3.012046 3.190092 4.708193 4.302654 4.262404 5.838691 5.237303 6.308008 0.000000 3.041338 3.361137 2.070645 5.140761 3.174431 3.596845 5.014635 3.706900 3.734038 5.567027 4.440506 4.357494 6.342325 5.845549 6.845346 0.965989 0.000000 2.966827 3.310875 2.021462 4.848889 1.732076 2.138052 4.153188 3.226126 2.253533 4.761878 4.360432 4.124948 5.809182 5.225587 6.133351 0.989290 1.561604 0.000000 5.643138 5.224992 6.214323 3.871392 6.187200 5.233264 4.000280 4.967378 6.607233 4.548335 4.721898 4.635903 2.815264 3.042155 1.854821 7.231841 7.838699 6.831244 0.000000 5.291547 5.031994 5.793397 4.015270 5.647526 4.677610 3.361104 4.509533 5.967226 3.859842 4.814914 4.736093 2.959803 2.862594 2.148157 6.737385 7.425375 6.314050 0.972520 0.000000 6.372756 5.995675 7.005184 4.594633 7.087563 6.124530 4.562481 5.650704 7.460660 4.957427 5.503374 5.500766 3.298440 3.557535 2.372404 8.074079 8.708806 7.706882 0.965414 1.535833 0.000000 3.476284 3.707531 3.676466 3.950024 3.666619 2.782945 1.453444 2.576473 3.836884 2.032976 4.363205 4.352916 3.543327 2.754983 3.462180 4.384458 5.234655 4.013886 3.631063 2.812820 4.279853 0.000000 4.720949 4.819511 5.046501 4.550568 4.792754 3.866879 2.381207 3.787004 4.887265 2.688688 5.174728 5.144834 3.683627 3.066405 3.280966 5.803031 6.635354 5.383872 2.830822 1.871228 3.276743 1.428646 0.000000 4.054381 4.525093 3.955479 5.176730 3.431722 2.782029 2.380314 3.236382 3.256354 2.587086 5.433934 5.373251 4.909284 4.063385 4.870498 4.241253 5.168108 3.815485 4.903919 4.014649 5.503414 1.409447 2.300133 0.000000 3.331876 3.250442 3.392928 3.359847 2.793806 1.826170 2.319153 2.734906 3.224038 3.181127 3.606232 3.324705 3.489901 2.967549 3.347027 3.979526 4.674276 3.430336 3.510053 2.921717 4.369813 1.424629 2.306804 2.311289 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.454,1.5361,1.07;-1.0525,2.095,.3118;-2.3129,1.077,.7342;.6851,2.5693,-.478;-2.502,-1.2423,-1.6538;-1.5666,-1.1293,-1.4089;.4311,-.1945,1.4229;-.7627,.819,1.2698;-2.6925,-2.1719,-1.4741;.5811,-.5002,2.3261;-.2199,2.8662,-.7502;-.373,2.4653,-1.6159;2.0615,1.915,.3753;1.5619,1.2404,.8736;2.6431,1.3778,-.2011;-3.5643,.3566,.2648;-4.1901,.9751,-.1338;-3.2672,-.2398,-.4665;3.53,.0178,-1.0978;3.0283,-.6867,-.653;4.4321,-.0741,-.7665;.5045,-1.2671,.4449;1.8383,-1.7613,.3116;-.3379,-2.3499,.7682;.1112,-.7243,-.8122; 0.7817297 0.5416902 0.4081426 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 2.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.29635565e+00 1.03028744e+00 8.92495656e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000236350 0.000110176 0.000552500 -0.002284548 0.001643884 0.000581660 -0.000145135 -0.002418520 0.001890558 0.000248759 -0.000469292 0.000166237 0.001559565 0.002058155 -0.000788517 0.000743207 -0.005798440 0.001412044 0.000168444 0.000757377 0.002041929 -0.000050844 -0.000402073 -0.000447042 -0.003258126 0.000428072 -0.001555744 -0.001371105 -0.000652407 -0.000328080 0.002329769 0.000166892 0.000699098 0.001235056 0.000226547 -0.002435626 0.002533843 -0.000512957 0.001886501 -0.003024961 0.001110723 0.001511591 -0.000037270 -0.001254952 -0.001255556 -0.001119182 0.002090565 -0.000368154 0.001960049 0.001994504 0.000490590 0.000019597 -0.000097138 -0.000957410 0.002992215 0.000052014 -0.000557589 -0.004259777 0.003141538 -0.001909819 -0.000386345 -0.003525589 0.001211352 0.000371588 0.001648338 0.006670135 0.000183073 -0.009492059 0.000767320 -0.006361975 0.005624991 -0.005999825 0.007717751 0.003569652 -0.003278154 0.009492059 0.002635867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072597462184 -860.072598914405 -0.000001452220 -860.072598901961 0.000000012443 -860.072598939313 -0.000000037352 -860.072598939553 -0.000000000240 -860.072598939556 -0.000000000003 -860.072598940 6 8.572725036158e+02 -3.645125959066e+03 1.124961746715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT30579.800S Tue Apr 25 14:13:46 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.776134 0.496520 0.557992 0.441653 -0.621460 0.321971 -0.854414 0.532786 0.310801 0.337225 -0.700210 0.308578 -0.729029 0.306603 0.441145 -0.742638 0.328731 0.442648 -0.687320 0.347620 0.320594 0.974267 -0.459504 -0.436276 -0.462147 -0.00000 -24.64885 -24.64540 -24.64020 -19.17620 -19.13720 -19.13525 -19.13365 -19.13103 -19.13009 -19.11791 -6.85813 -1.20001 -1.15803 -1.15325 -1.08083 -1.03043 -1.02455 -1.01931 -1.01644 -1.01440 -0.99976 -0.58136 -0.58008 -0.57189 -0.54586 -0.54319 -0.54120 -0.53785 -0.52842 -0.51937 -0.50287 -0.49616 -0.44681 -0.43174 -0.42415 -0.41916 -0.41705 -0.40957 -0.40703 -0.40268 -0.39348 -0.38851 -0.38344 -0.37136 -0.36480 -0.33961 -0.33662 -0.33166 -0.32999 -0.32592 -0.31880 -0.00607 0.01784 0.02543 0.02880 0.06161 0.06918 0.08426 0.09280 0.09794 0.10790 0.12834 0.13083 0.13396 0.14039 0.14449 0.15380 0.15689 0.15808 0.16221 0.17117 0.17816 0.18383 0.18777 0.19766 0.20513 0.21033 0.21604 0.21973 0.23109 0.24065 0.24318 0.25115 0.25364 0.25820 0.26084 0.26464 0.27054 0.27399 0.28097 0.28987 0.29055 0.29082 0.29852 0.30387 0.31499 0.32420 0.32861 0.33570 0.34500 0.35403 0.36795 0.38016 0.38877 0.39965 0.41938 0.43567 0.45258 0.47503 0.48331 0.49048 0.49988 0.50163 0.51207 0.52286 0.52923 0.53501 0.54352 0.54763 0.57991 0.58208 0.59209 0.60756 0.61567 0.62786 0.63822 0.65296 0.66639 0.68217 0.68808 0.76024 0.93035 0.94664 0.95054 0.95920 0.96893 0.97346 0.98716 0.99102 1.00114 1.00823 1.01150 1.02658 1.03734 1.04682 1.07018 1.07850 1.08778 1.10713 1.11354 1.11894 1.13612 1.14976 1.18593 1.20615 1.21695 1.23508 1.25367 1.26472 1.27644 1.30337 1.31214 1.33055 1.33326 1.34966 1.35802 1.36136 1.36715 1.37362 1.38422 1.39712 1.40476 1.41744 1.42239 1.43826 1.44859 1.46507 1.47409 1.47884 1.48898 1.51953 1.53450 1.53994 1.55789 1.58305 1.59201 1.60324 1.61803 1.63555 1.65243 1.66239 1.69778 1.70880 1.73305 1.75080 1.75780 1.78833 1.80179 1.83345 1.90417 1.93859 1.97645 2.00465 2.01923 2.02733 2.05079 2.07606 2.10662 2.11782 2.20936 2.22089 2.25866 2.27922 2.28359 2.29620 2.34699 2.37623 2.39055 2.42482 2.44062 2.49057 2.57072 2.58637 2.62691 2.65517 2.66538 2.69380 2.70624 2.71603 2.72032 2.75713 2.78233 2.81770 2.83754 2.87004 3.07892 3.08327 3.09128 3.10962 3.11264 3.12227 3.13574 3.14522 3.15506 3.16556 3.18434 3.19737 3.21417 3.27047 3.28997 3.30582 3.32013 3.32163 3.33526 3.36992 3.51099 3.52385 3.65773 3.68524 3.69761 3.72298 3.73245 3.78440 3.80279 3.81158 3.83409 3.83830 3.84768 3.86451 3.87465 3.88378 3.89452 3.90586 3.91130 3.91266 3.92414 3.95179 3.95618 3.97208 4.09619 4.21945 4.24361 4.36184 4.64541 4.66043 4.96191 4.99471 4.99889 5.00779 5.04367 5.07518 5.15180 5.31946 5.36391 5.37220 5.39122 5.40042 5.46049 5.55794 5.63074 5.63385 5.64684 5.65703 5.71114 5.73727 5.77067 6.32944 6.34549 6.35554 6.40883 6.43650 6.45713 6.54792 6.61242 6.67380 14.54492 49.86156 49.87634 49.88599 49.90285 49.92121 49.93212 49.97671 66.82664 66.84803 66.85822 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.717094 0.496664 0.562706 0.409675 -0.655960 0.318174 -0.808979 0.484302 0.313761 0.348345 -0.687082 0.309860 -0.758993 0.360190 0.399076 -0.756295 0.335214 0.441976 -0.686040 0.335782 0.323253 0.919105 -0.445801 -0.420023 -0.421817 -0.00000 -1.48151683e+00 5.91260057e-01 3.45132234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7656 1.5028 0.8772 4.1483 -51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700 16.0675 -15.9419 -0.1256 -6.6596 7.5925 -1.8700 4.7506 -40.1964 28.2264 -38.1321 1.3237 -11.3832 3.0038 0.7398 -23.0038 -4.7068 -1167.0582 -1258.8137 -408.3160 -134.6708 69.0327 9.8987 36.8948 17.4471 -44.9776 -436.4587 -443.7848 -237.7730 -8.1948 15.0887 -11.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0725989 6.774E-9 2.821E-5 -4.4544109,11.2289229,-6.774512,6.8102699,-6.9326096,-3.0909471 C01 [X(B1F3H14O7)] 0.1994051 1.5571334 0.4462846 0.000016046 -0.000005555 -0.000021571 -0.000032713 0.000029904 0.000021731 -0.000016213 0.000002383 -0.000002104 0.000041139 0.000040665 0.000004478 -0.000050925 -0.000028166 -0.000000888 0.000012880 0.000038755 0.000000366 -0.000000320 -0.000021821 -0.000043083 -0.000007320 -0.000001471 0.000007541 0.000018425 -0.000005467 0.000006521 -0.000012531 -0.000012133 -0.000014961 0.000004005 -0.000040477 -0.000025083 -0.000005431 0.000023525 0.000025430 -0.000072628 0.000036432 -0.000011469 0.000057639 -0.000039993 0.000006158 0.000022264 0.000004208 -0.000023429 -0.000032113 0.000004260 -0.000011030 -0.000012534 -0.000005525 0.000005477 -0.000008092 -0.000011362 0.000010186 0.000012129 0.000020218 0.000068895 0.000031067 -0.000019079 -0.000005054 0.000019543 0.000013338 -0.000036500 0.000015759 0.000057388 0.000093461 -0.000005623 -0.000061202 -0.000018819 0.000001114 -0.000024845 -0.000009205 0.000004435 0.000006021 -0.000027048 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF86 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; Optimization 7H2O-BF3/ CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF86/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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 19 17 18 20 21 23 24 25 1.024 1.0301 1.0159 1.5542 1.5183 0.9906 1.7466 0.9735 0.9659 1.7321 1.5735 0.9652 1.4534 0.9662 0.9762 0.9793 1.8548 0.966 0.9893 0.9725 0.9654 1.4286 1.4094 1.4246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.1998 105.3103 108.4745 104.74 100.6518 110.0199 114.3917 116.627 112.8328 98.7982 108.7522 105.4541 96.0214 112.7025 103.0244 110.9577 105.4913 105.9986 93.6301 110.5291 104.8409 111.4195 112.4843 107.3711 108.278 107.8945 109.2795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 13 5 1 1 11 1 13 5 2 3 4 8 15 18 2 3 4 8 15 18 11 16 13 7 19 16 11 16 13 7 19 16 5 6 7 4 5 4 5 6 7 4 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.2137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3278 167.7973 172.0198 171.0635 172.5917 189.3248 178.0107 189.4727 181.2126 190.6687 184.7309 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 20 21 20 21 145.5484 -77.2765 -99.1626 38.0125 -138.3524 -29.8341 -22.8663 85.6521 -52.7353 61.897 -166.8883 -52.256 13.8975 130.6726 122.8696 -120.3554 14.995 120.2916 -94.9896 10.3069 155.6899 -82.5086 37.7494 -68.8852 52.9164 173.1744 -96.0732 158.3897 2.3103 -103.2269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00126 0.00233 0.00251 0.00427 0.00523 0.00567 0.00765 0.00808 0.01021 0.01038 0.01141 0.01204 0.01299 0.01387 0.01401 0.01507 0.01645 0.01740 0.01862 0.02188 0.02425 0.02444 0.02642 0.02880 0.03024 0.03345 0.03512 0.03626 0.03830 0.03993 0.05083 0.05198 0.05888 0.06509 0.06878 0.07168 0.07671 0.08062 0.08279 0.09226 0.09640 0.10357 0.13404 0.14352 0.16657 0.17866 0.19591 0.25424 0.25982 0.27723 0.34294 0.35258 0.36238 0.38238 0.39223 0.44592 0.44777 0.46714 0.47911 0.48217 0.48718 0.52375 0.52444 0.52523 0.52569 0.52659 1.31738 3.77340 Angle between quadratic step and forces= 67.95 degrees. 1 2 3 0.00224094 0.00000626 0.00000000 0.00000685 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.93508 1.94669 1.91974 2.93702 2.86918 1.87202 3.30065 1.83974 1.82520 3.27315 2.97342 1.82405 2.74661 1.82593 1.84473 1.85055 3.50510 1.82546 1.86949 1.83780 1.82437 2.69975 2.66347 2.69216 1.90590 1.83801 1.89324 1.82806 1.75671 1.92021 1.99651 2.03552 1.96930 1.72435 1.89808 1.84052 1.67589 1.96703 1.79812 1.93658 1.84117 1.85003 1.63415 1.92910 1.82982 1.94464 1.96322 1.87398 1.88981 1.88311 1.90729 3.18023 3.12986 2.92862 3.00231 2.98562 3.01229 3.30434 3.10687 3.30692 3.16276 3.32780 3.22416 2.54030 -1.34873 -1.73071 0.66344 -2.41470 -0.52070 -0.39909 1.49491 -0.92040 1.08031 -2.91275 -0.91204 0.24256 2.28067 2.14448 -2.10060 0.26171 2.09948 -1.65788 0.17989 2.71730 -1.44005 0.65885 -1.20227 0.92356 3.02246 -1.67679 2.76442 0.04032 -1.80165 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00006 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00022 -0.00010 0.00147 -0.00082 -0.00016 0.00092 -0.00007 -0.00006 -0.00078 0.00059 0.00002 -0.00036 -0.00005 -0.00020 0.00009 -0.00344 0.00001 0.00004 -0.00002 -0.00004 0.00038 -0.00001 0.00006 0.00021 0.00044 0.00014 0.00015 -0.00027 0.00122 0.00022 0.00034 -0.00016 -0.00025 0.00001 0.00017 0.00079 -0.00096 0.00005 -0.00087 -0.00023 -0.00003 0.00156 0.00634 0.00005 0.00005 0.00012 0.00019 -0.00020 -0.00018 0.00001 -0.00016 0.00031 -0.00068 0.00058 -0.00065 0.00014 0.00004 0.00021 0.00023 -0.00006 -0.00092 -0.00015 -0.00034 -0.00011 0.00029 0.00052 -0.00004 0.00005 0.00042 0.00051 0.00236 0.00177 0.00155 0.00096 -0.00094 -0.00209 -0.00054 -0.00169 -0.00016 0.00006 0.00007 0.00029 -0.00179 -0.00193 -0.00172 -0.00125 -0.00139 -0.00118 -0.00215 -0.00348 -0.00133 -0.00266 -0.00034 0.00022 -0.00010 0.00147 -0.00082 -0.00016 0.00092 -0.00007 -0.00006 -0.00078 0.00059 0.00002 -0.00036 -0.00005 -0.00020 0.00009 -0.00344 0.00001 0.00004 -0.00002 -0.00004 0.00038 -0.00001 0.00006 0.00021 0.00044 0.00014 0.00015 -0.00027 0.00122 0.00022 0.00034 -0.00016 -0.00025 0.00001 0.00017 0.00079 -0.00096 0.00005 -0.00087 -0.00023 -0.00003 0.00155 0.00633 0.00004 0.00005 0.00012 0.00019 -0.00020 -0.00018 0.00001 -0.00016 0.00031 -0.00068 0.00058 -0.00065 0.00014 0.00004 0.00021 0.00023 -0.00006 -0.00092 -0.00015 -0.00034 -0.00011 0.00029 0.00052 -0.00004 0.00005 0.00042 0.00051 0.00236 0.00177 0.00155 0.00096 -0.00094 -0.00209 -0.00054 -0.00169 -0.00016 0.00006 0.00007 0.00029 -0.00179 -0.00193 -0.00172 -0.00125 -0.00139 -0.00118 -0.00214 -0.00348 -0.00133 -0.00267 1.93474 1.94691 1.91964 2.93848 2.86836 1.87187 3.30158 1.83967 1.82514 3.27237 2.97401 1.82407 2.74625 1.82587 1.84453 1.85064 3.50166 1.82547 1.86953 1.83778 1.82433 2.70013 2.66346 2.69222 1.90611 1.83845 1.89338 1.82820 1.75644 1.92143 1.99673 2.03587 1.96915 1.72410 1.89810 1.84070 1.67668 1.96607 1.79816 1.93571 1.84094 1.84999 1.63571 1.93543 1.82986 1.94469 1.96334 1.87417 1.88960 1.88294 1.90730 3.18007 3.13017 2.92793 3.00289 2.98497 3.01244 3.30438 3.10708 3.30716 3.16270 3.32688 3.22401 2.53996 -1.34884 -1.73042 0.66397 -2.41475 -0.52065 -0.39867 1.49542 -0.91805 1.08207 -2.91120 -0.91108 0.24162 2.27858 2.14394 -2.10229 0.26156 2.09955 -1.65781 0.18018 2.71551 -1.44198 0.65713 -1.20352 0.92217 3.02128 -1.67893 2.76094 0.03900 -1.80432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000021 0.011572 0.002242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.357638e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8334159273 25 25 25 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) -0.0254509164 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023998 0.000000 1.030144 1.674390 0.000000 2.835460 1.966696 3.561569 0.000000 4.029464 4.135447 3.334286 5.105703 0.000000 3.641650 3.690631 3.165061 4.428982 0.973549 0.000000 2.583227 2.945728 3.101695 3.364005 4.378023 3.589370 0.000000 1.015883 1.621711 1.660258 2.866118 3.977590 3.408394 1.573464 0.000000 4.664254 4.907691 3.946647 5.905895 0.965854 1.535957 4.696754 4.494239 0.000000 3.141005 3.668933 3.660172 4.158796 5.088795 4.354122 0.965245 2.159147 5.286992 0.000000 2.570062 1.554203 3.128151 0.990633 4.785800 4.267436 3.809716 2.926758 5.658650 4.630083 0.000000 3.040758 2.077188 3.348734 1.557271 4.275548 3.793199 4.117677 3.345055 5.186935 5.024301 0.966240 0.000000 3.603523 3.119839 4.468435 1.746630 5.908560 5.060988 2.864566 3.158769 6.536325 3.439543 2.715976 3.192839 0.000000 3.036739 2.807272 3.880767 2.088391 5.391364 4.540093 1.907753 2.395518 5.937640 2.470138 2.907676 3.382507 0.976189 0.000000 4.292676 3.799269 5.052455 2.308667 5.953726 5.046296 3.162663 3.751714 6.533709 3.763694 3.273176 3.504377 0.979268 1.530617 0.000000 2.548078 3.055068 1.518303 4.848204 2.713967 2.999941 4.196158 3.012046 3.190092 4.708193 4.302654 4.262404 5.838691 5.237303 6.308008 0.000000 3.041338 3.361137 2.070645 5.140761 3.174431 3.596845 5.014635 3.706900 3.734038 5.567027 4.440506 4.357494 6.342325 5.845549 6.845346 0.965989 0.000000 2.966827 3.310875 2.021462 4.848889 1.732076 2.138052 4.153188 3.226126 2.253533 4.761878 4.360432 4.124948 5.809182 5.225587 6.133351 0.989290 1.561604 0.000000 5.643138 5.224992 6.214323 3.871392 6.187200 5.233264 4.000280 4.967378 6.607233 4.548335 4.721898 4.635903 2.815264 3.042155 1.854821 7.231841 7.838699 6.831244 0.000000 5.291547 5.031994 5.793397 4.015270 5.647526 4.677610 3.361104 4.509533 5.967226 3.859842 4.814914 4.736093 2.959803 2.862594 2.148157 6.737385 7.425375 6.314050 0.972520 0.000000 6.372756 5.995675 7.005184 4.594633 7.087563 6.124530 4.562481 5.650704 7.460660 4.957427 5.503374 5.500766 3.298440 3.557535 2.372404 8.074079 8.708806 7.706882 0.965414 1.535833 0.000000 3.476284 3.707531 3.676466 3.950024 3.666619 2.782945 1.453444 2.576473 3.836884 2.032976 4.363205 4.352916 3.543327 2.754983 3.462180 4.384458 5.234655 4.013886 3.631063 2.812820 4.279853 0.000000 4.720949 4.819511 5.046501 4.550568 4.792754 3.866879 2.381207 3.787004 4.887265 2.688688 5.174728 5.144834 3.683627 3.066405 3.280966 5.803031 6.635354 5.383872 2.830822 1.871228 3.276743 1.428646 0.000000 4.054381 4.525093 3.955479 5.176730 3.431722 2.782029 2.380314 3.236382 3.256354 2.587086 5.433934 5.373251 4.909284 4.063385 4.870498 4.241253 5.168108 3.815485 4.903919 4.014649 5.503414 1.409447 2.300133 0.000000 3.331876 3.250442 3.392928 3.359847 2.793806 1.826170 2.319153 2.734906 3.224038 3.181127 3.606232 3.324705 3.489901 2.967549 3.347027 3.979526 4.674276 3.430336 3.510053 2.921717 4.369813 1.424629 2.306804 2.311289 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.454,1.5361,1.07;-1.0525,2.095,.3118;-2.3129,1.077,.7342;.6851,2.5693,-.478;-2.502,-1.2423,-1.6538;-1.5666,-1.1293,-1.4089;.4311,-.1945,1.4229;-.7627,.819,1.2698;-2.6925,-2.1719,-1.4741;.5811,-.5002,2.3261;-.2199,2.8662,-.7502;-.373,2.4653,-1.6159;2.0615,1.915,.3753;1.5619,1.2404,.8736;2.6431,1.3778,-.2011;-3.5643,.3566,.2648;-4.1901,.9751,-.1338;-3.2672,-.2398,-.4665;3.53,.0178,-1.0978;3.0283,-.6867,-.653;4.4321,-.0741,-.7665;.5045,-1.2671,.4449;1.8383,-1.7613,.3116;-.3379,-2.3499,.7682;.1112,-.7243,-.8122; 0.7817297 0.5416902 0.4081426 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= 326 RedAO= T EigKep= 2.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072598939588 -860.072598940 1 8.572724978455e+02 -3.645125964517e+03 1.124961757937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D+01 9.35D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D+00 1.37D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.45D-02 1.64D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.95D-05 8.53D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-07 3.22D-05. 46 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D-10 1.29D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D-13 3.88D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 427 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.214 0.002 91.775 -0.158 -0.679 89.773 92.056 0.021 86.660 0.066 -1.487 85.068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4310.500S Tue Apr 25 14:22:49 2023 -24.64885 -24.64540 -24.64020 -19.17620 -19.13720 -19.13525 -19.13365 -19.13103 -19.13009 -19.11791 -6.85813 -1.20001 -1.15803 -1.15325 -1.08083 -1.03043 -1.02455 -1.01931 -1.01644 -1.01440 -0.99976 -0.58136 -0.58008 -0.57189 -0.54586 -0.54319 -0.54120 -0.53785 -0.52842 -0.51937 -0.50287 -0.49616 -0.44681 -0.43174 -0.42415 -0.41916 -0.41705 -0.40957 -0.40703 -0.40268 -0.39348 -0.38851 -0.38344 -0.37136 -0.36480 -0.33961 -0.33662 -0.33166 -0.32999 -0.32592 -0.31880 -0.00607 0.01784 0.02543 0.02880 0.06161 0.06918 0.08426 0.09280 0.09794 0.10790 0.12834 0.13083 0.13396 0.14039 0.14449 0.15380 0.15689 0.15808 0.16221 0.17117 0.17816 0.18383 0.18777 0.19766 0.20513 0.21033 0.21604 0.21973 0.23109 0.24065 0.24318 0.25115 0.25364 0.25820 0.26084 0.26464 0.27054 0.27399 0.28097 0.28987 0.29055 0.29082 0.29852 0.30387 0.31499 0.32420 0.32861 0.33570 0.34500 0.35403 0.36795 0.38016 0.38877 0.39965 0.41938 0.43567 0.45258 0.47503 0.48331 0.49048 0.49988 0.50163 0.51207 0.52286 0.52923 0.53501 0.54352 0.54763 0.57991 0.58208 0.59209 0.60756 0.61567 0.62786 0.63822 0.65296 0.66639 0.68217 0.68808 0.76024 0.93035 0.94664 0.95054 0.95920 0.96893 0.97346 0.98716 0.99102 1.00114 1.00823 1.01150 1.02658 1.03734 1.04682 1.07018 1.07850 1.08778 1.10713 1.11354 1.11894 1.13612 1.14976 1.18593 1.20615 1.21695 1.23508 1.25367 1.26472 1.27644 1.30337 1.31214 1.33055 1.33326 1.34966 1.35802 1.36136 1.36715 1.37362 1.38422 1.39712 1.40476 1.41744 1.42239 1.43826 1.44859 1.46507 1.47409 1.47884 1.48898 1.51953 1.53450 1.53994 1.55789 1.58305 1.59201 1.60324 1.61803 1.63555 1.65243 1.66239 1.69778 1.70880 1.73305 1.75080 1.75780 1.78833 1.80179 1.83345 1.90417 1.93859 1.97645 2.00465 2.01923 2.02733 2.05079 2.07606 2.10662 2.11782 2.20936 2.22089 2.25866 2.27922 2.28359 2.29620 2.34699 2.37623 2.39055 2.42482 2.44062 2.49057 2.57072 2.58637 2.62691 2.65517 2.66538 2.69380 2.70624 2.71603 2.72032 2.75713 2.78233 2.81770 2.83754 2.87004 3.07892 3.08327 3.09128 3.10962 3.11264 3.12227 3.13574 3.14522 3.15506 3.16556 3.18434 3.19737 3.21417 3.27047 3.28997 3.30582 3.32013 3.32163 3.33526 3.36992 3.51099 3.52385 3.65773 3.68524 3.69761 3.72298 3.73245 3.78440 3.80279 3.81158 3.83409 3.83830 3.84768 3.86451 3.87465 3.88378 3.89452 3.90586 3.91130 3.91266 3.92414 3.95179 3.95618 3.97208 4.09619 4.21945 4.24361 4.36184 4.64541 4.66043 4.96191 4.99471 4.99889 5.00779 5.04367 5.07518 5.15180 5.31946 5.36391 5.37220 5.39122 5.40042 5.46049 5.55794 5.63074 5.63385 5.64684 5.65703 5.71114 5.73727 5.77067 6.32944 6.34549 6.35554 6.40883 6.43650 6.45713 6.54792 6.61243 6.67380 14.54492 49.86156 49.87634 49.88599 49.90285 49.92121 49.93212 49.97671 66.82664 66.84803 66.85822 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.717094 0.496664 0.562706 0.409675 -0.655960 0.318174 -0.808979 0.484302 0.313761 0.348345 -0.687082 0.309860 -0.758993 0.360190 0.399076 -0.756294 0.335214 0.441976 -0.686040 0.335782 0.323253 0.919105 -0.445801 -0.420024 -0.421817 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.826579 -0.024024 -0.460635 0.032453 0.000273 0.020896 -0.027005 0.919105 -0.445801 -0.420024 -0.421817 0.00000 -1.48151677e+00 5.91259993e-01 3.45132433e-01 9.82140212e+01 2.47957945e-03 9.17747730e+01 -1.58235531e-01 -6.78883615e-01 8.97734693e+01 -4.2674 -0.0009 -0.0005 0.0006 11.9162 15.0085 26.8643 32.1450 42.9118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5911 32.0618 42.7004 53.9521 59.9619 71.5786 77.1351 96.1886 117.9743 144.9204 157.0545 167.4732 184.9707 224.2057 232.0141 237.5076 250.1020 253.5700 284.4565 309.6827 310.9475 318.8755 354.7451 364.7409 373.8110 394.3740 412.2403 460.8537 488.4116 496.3003 502.2696 507.4157 518.3783 578.9463 598.0181 609.9648 691.4876 742.1193 798.9161 821.1249 878.2992 930.9663 954.7459 957.8287 1008.9165 1018.3319 1139.8433 1337.8917 1597.9259 1602.7202 1618.1208 1621.0948 1661.1284 1721.3542 1763.8719 2506.6346 2660.4255 2870.3513 3286.4127 3309.8971 3520.0494 3602.3789 3653.9199 3672.8532 3816.7765 3819.8553 3821.8144 3827.1464 3833.4643 6.3346 5.4781 8.3282 5.9015 8.6409 8.3127 5.3251 8.3515 6.4189 6.2130 6.6307 7.1386 6.5013 6.1318 5.6475 1.4645 2.3223 1.1187 5.8470 4.7915 2.0195 1.0981 1.3905 1.2752 2.2690 1.1394 1.9559 1.1200 1.2143 3.6988 5.0872 1.4203 3.4359 1.0935 1.0399 1.0524 1.0695 9.4964 1.0879 1.0483 1.4644 1.7711 1.3566 3.0007 2.5993 1.5581 1.5030 1.0961 1.0777 1.0806 1.0704 1.0698 1.0729 1.0364 1.0436 1.1189 1.1004 1.0443 1.0663 1.0665 1.0604 1.0698 1.0575 1.0570 1.0661 1.0665 1.0659 1.0708 1.0718 0.0024 0.0033 0.0089 0.0101 0.0183 0.0251 0.0187 0.0455 0.0526 0.0769 0.0964 0.1180 0.1311 0.1816 0.1791 0.0487 0.0856 0.0424 0.2787 0.2707 0.1150 0.0658 0.1031 0.1000 0.1868 0.1044 0.1958 0.1401 0.1707 0.5368 0.7561 0.2155 0.5440 0.2159 0.2191 0.2307 0.3013 3.0815 0.4091 0.4165 0.6656 0.9044 0.7286 1.6220 1.5589 0.9520 1.1506 1.1559 1.6212 1.6355 1.6512 1.6564 1.7443 1.8093 1.9129 4.1419 4.5890 5.0693 6.7853 6.8842 7.7411 8.1794 8.3183 8.4013 9.1502 9.1689 9.1728 9.2407 9.2803 4.5280 1.2140 3.0907 14.4752 1.9050 6.1374 9.4206 3.9334 1.7010 22.5818 9.3565 8.7705 19.5444 96.5203 63.3983 129.2884 146.9413 150.2375 112.9242 145.1168 121.2256 103.8409 283.4049 148.1725 27.1557 35.3208 99.3180 42.0221 107.2635 44.4655 59.0252 157.8574 17.9709 150.7938 107.9177 244.2225 483.8513 14.0032 79.4325 110.5243 216.8317 512.8988 117.6828 649.7929 374.0709 506.7249 233.2677 515.1732 121.7132 223.3877 70.5587 94.1067 146.5878 30.3401 99.7659 3900.9426 2318.5443 1500.1807 1406.6582 1263.8679 643.4195 644.9832 548.3343 478.2652 142.4455 151.3973 132.2425 169.2200 174.0196 0.04 0.02 -0.03 0.02 -0.02 -0.07 0.00 0.04 0.03 -0.00 -0.04 -0.10 -0.15 -0.05 0.17 -0.13 -0.03 0.09 0.01 -0.03 -0.09 0.02 0.00 -0.05 -0.13 -0.04 0.25 0.02 -0.04 -0.09 -0.00 -0.08 -0.14 0.01 -0.18 -0.10 -0.04 0.05 0.02 -0.05 0.02 -0.02 0.09 0.08 0.12 -0.04 0.07 0.13 -0.04 0.07 0.12 -0.09 0.02 0.15 0.28 0.09 0.31 0.19 0.09 0.21 0.21 0.09 0.49 -0.01 -0.02 -0.10 -0.02 -0.01 -0.15 0.00 -0.03 -0.08 -0.06 -0.01 -0.08 0.01 -0.02 0.05 -0.05 -0.07 -0.01 -0.00 -0.05 0.12 -0.11 -0.09 -0.15 0.05 0.34 -0.18 0.04 0.26 -0.12 0.03 0.00 0.02 0.03 -0.01 0.05 0.03 0.29 -0.45 0.05 0.01 0.02 -0.13 -0.15 -0.14 -0.16 -0.27 -0.08 -0.06 0.02 -0.11 -0.04 0.04 -0.06 -0.03 -0.00 -0.06 0.01 -0.11 0.17 -0.08 -0.11 0.31 0.02 0.04 0.05 0.04 -0.05 0.07 0.03 -0.04 0.08 0.03 -0.01 0.12 0.02 -0.00 0.03 0.01 -0.04 0.06 -0.02 0.02 0.02 0.06 -0.00 0.02 -0.03 -0.00 -0.05 0.01 -0.04 -0.07 -0.08 0.09 -0.04 0.03 -0.10 0.01 -0.10 0.21 0.03 -0.10 0.13 0.06 -0.10 -0.08 0.01 -0.09 -0.05 -0.05 -0.17 0.21 -0.02 -0.11 -0.05 0.03 0.04 -0.13 -0.08 0.10 -0.22 -0.05 -0.04 -0.04 0.11 -0.04 -0.06 0.07 -0.04 0.00 0.08 -0.17 0.27 -0.08 -0.06 0.34 -0.13 -0.16 0.24 -0.05 -0.07 0.14 -0.10 -0.01 0.10 -0.09 -0.03 0.13 -0.21 0.07 -0.09 0.04 0.15 0.12 0.06 0.25 -0.22 0.06 -0.00 -0.18 0.02 -0.03 -0.01 0.05 -0.06 0.09 0.10 -0.03 0.01 0.01 -0.14 0.17 -0.02 -0.03 0.04 -0.03 -0.03 -0.01 -0.01 0.02 0.00 -0.06 -0.01 -0.01 -0.03 -0.07 0.05 -0.05 0.08 0.07 -0.05 -0.16 0.28 0.18 -0.29 0.52 0.09 -0.09 -0.02 -0.24 -0.07 -0.02 -0.22 -0.04 -0.03 -0.18 -0.04 0.09 -0.07 0.01 0.12 -0.10 -0.03 0.07 -0.06 0.17 -0.11 0.07 0.13 -0.07 0.09 0.12 -0.02 0.23 0.04 -0.06 0.01 0.05 -0.04 0.03 0.07 -0.06 0.09 0.01 -0.15 -0.02 -0.05 0.03 0.05 -0.06 0.02 0.03 -0.08 0.08 0.07 -0.10 -0.02 -0.06 0.17 0.01 0.29 0.19 0.11 0.18 -0.12 -0.05 -0.01 -0.08 -0.00 0.01 0.26 0.02 0.46 -0.14 -0.08 -0.02 -0.11 -0.01 -0.03 -0.16 -0.04 -0.01 -0.09 -0.04 -0.07 -0.09 -0.00 -0.03 -0.10 -0.07 -0.05 -0.08 0.12 0.04 -0.02 0.11 -0.07 0.01 0.08 0.11 -0.08 -0.10 -0.01 -0.02 -0.10 0.05 -0.06 -0.05 -0.06 0.04 -0.00 -0.06 0.05 -0.04 0.20 -0.06 0.01 -0.30 0.31 0.07 -0.11 -0.19 -0.02 0.04 -0.13 -0.05 0.05 -0.17 -0.03 0.01 0.03 -0.18 0.06 -0.04 0.00 -0.01 -0.05 0.05 0.01 -0.14 0.08 0.05 -0.19 -0.01 0.08 0.01 -0.01 -0.03 -0.12 0.05 0.04 0.03 -0.14 0.11 0.00 -0.09 0.09 0.16 -0.20 -0.08 0.17 -0.17 -0.03 0.15 -0.20 -0.08 -0.16 -0.09 0.00 -0.19 -0.11 0.01 -0.12 -0.06 -0.00 0.30 -0.18 -0.12 0.19 -0.10 -0.12 0.24 -0.19 0.04 -0.02 0.13 0.01 0.03 0.27 0.01 0.08 0.03 -0.06 -0.06 0.15 0.03 -0.02 0.09 -0.18 -0.02 0.10 -0.17 -0.04 0.06 -0.09 0.11 0.12 0.05 -0.06 0.05 0.00 -0.04 0.02 -0.04 -0.13 0.03 -0.09 -0.03 0.09 -0.17 -0.03 0.02 -0.13 -0.17 0.08 -0.06 0.16 0.21 -0.01 0.24 0.36 -0.09 0.03 -0.03 0.08 -0.03 -0.03 0.01 0.02 -0.02 0.06 -0.01 -0.20 0.23 -0.22 -0.34 0.36 -0.03 -0.14 0.16 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.01 -0.03 -0.04 -0.02 -0.02 -0.03 0.02 0.05 0.10 0.02 -0.05 -0.02 0.04 -0.11 -0.09 0.15 0.19 0.08 0.12 0.14 0.04 0.17 0.14 0.06 -0.03 0.01 -0.17 0.04 -0.09 -0.08 0.04 -0.10 -0.08 -0.20 -0.15 0.17 0.10 0.15 0.12 0.01 -0.07 -0.02 -0.21 -0.22 0.15 -0.02 0.10 -0.13 -0.13 0.03 -0.08 -0.19 -0.12 -0.10 -0.16 -0.08 -0.03 -0.14 -0.13 -0.04 0.30 0.01 0.03 0.21 -0.05 0.07 0.25 -0.00 0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.11 -0.07 -0.02 0.05 -0.01 0.15 -0.00 0.07 -0.18 -0.12 -0.12 0.10 0.11 -0.04 0.19 0.29 -0.05 0.16 0.26 0.01 0.15 0.19 -0.02 -0.08 0.07 -0.04 -0.09 -0.10 -0.01 -0.16 -0.17 -0.10 0.11 -0.19 -0.03 0.15 0.15 -0.11 -0.06 -0.03 0.05 0.21 -0.18 -0.04 -0.15 0.05 -0.11 -0.41 0.19 0.06 0.02 0.06 0.01 -0.02 -0.03 0.07 0.05 0.04 0.17 0.03 -0.01 0.12 -0.01 -0.00 0.18 0.03 -0.00 0.00 0.03 -0.01 0.01 0.03 0.01 0.02 -0.00 -0.08 -0.03 0.01 -0.07 -0.00 0.04 0.09 -0.02 0.02 0.02 0.03 -0.19 -0.17 -0.03 0.03 -0.02 -0.01 0.02 -0.03 -0.03 0.03 -0.02 0.01 -0.08 0.03 0.17 0.06 0.08 0.16 0.05 0.12 -0.03 -0.01 0.00 -0.04 0.03 -0.01 0.16 0.05 0.04 -0.02 0.01 0.01 0.04 -0.00 0.01 0.03 0.03 -0.01 -0.10 -0.17 -0.00 -0.06 -0.26 -0.09 -0.00 -0.02 -0.03 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 0.07 0.00 0.01 0.25 0.30 -0.20 0.35 0.19 -0.26 0.26 0.38 -0.21 -0.06 -0.06 0.04 -0.10 -0.11 0.04 -0.16 0.03 0.08 -0.02 -0.07 0.01 -0.11 0.12 -0.02 -0.09 0.10 -0.04 -0.10 0.07 -0.03 -0.06 -0.06 0.06 0.28 0.10 0.14 0.27 0.10 0.19 0.06 0.07 -0.10 -0.11 0.14 -0.03 0.29 0.08 0.06 0.13 0.11 -0.10 -0.02 -0.00 -0.01 0.00 -0.04 -0.00 -0.17 -0.15 0.15 -0.21 -0.21 0.05 -0.13 -0.10 0.14 0.03 -0.03 -0.01 -0.01 -0.09 -0.06 0.14 -0.01 0.01 -0.09 -0.17 0.06 -0.19 -0.12 0.03 -0.13 -0.22 0.15 0.02 0.03 -0.05 0.01 0.04 -0.22 0.10 0.02 0.11 -0.10 -0.02 -0.05 -0.03 -0.01 0.03 -0.02 -0.01 0.05 -0.03 0.01 0.01 0.05 0.11 -0.05 0.27 0.09 0.12 0.25 0.08 0.21 -0.16 -0.07 -0.01 -0.04 -0.05 -0.00 0.26 0.07 0.02 -0.20 -0.06 -0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.03 0.30 0.27 -0.14 0.28 0.36 -0.06 0.21 0.15 -0.13 -0.01 -0.04 -0.02 -0.00 -0.07 -0.08 0.10 -0.02 0.00 -0.02 0.02 0.04 -0.09 0.06 0.02 -0.04 -0.05 0.06 -0.11 -0.07 0.01 -0.09 0.02 -0.05 -0.02 -0.15 -0.00 -0.16 -0.08 0.01 0.01 -0.04 0.00 -0.09 -0.01 0.01 -0.00 -0.06 0.01 -0.22 0.29 -0.10 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.04 -0.02 -0.03 -0.03 0.01 0.02 -0.04 -0.03 0.02 -0.23 0.13 -0.17 -0.14 -0.04 -0.10 0.03 0.17 0.33 -0.05 0.09 0.14 0.05 0.27 0.28 0.05 0.02 -0.01 0.08 0.05 -0.01 0.03 0.01 -0.01 0.21 -0.19 -0.21 0.09 -0.04 -0.12 0.20 -0.36 -0.24 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.00 -0.01 0.02 0.02 -0.26 0.00 -0.04 -0.19 0.08 0.03 -0.31 -0.10 -0.02 -0.01 -0.04 -0.14 0.19 0.23 -0.08 0.05 0.08 -0.04 0.05 -0.03 0.10 -0.22 -0.01 -0.23 0.19 0.11 -0.05 0.06 -0.03 -0.00 0.03 -0.03 -0.00 0.06 -0.05 0.01 -0.08 -0.01 -0.02 -0.06 -0.01 0.01 -0.09 0.01 0.27 -0.11 -0.17 0.37 -0.02 -0.19 0.28 -0.15 -0.17 -0.04 0.02 0.03 -0.01 0.00 0.03 -0.02 0.03 -0.00 -0.03 0.04 -0.03 -0.01 0.12 0.06 -0.03 0.05 0.00 -0.03 -0.03 -0.06 0.26 -0.25 0.07 0.13 -0.19 0.08 0.22 -0.11 0.17 0.02 0.03 -0.05 0.16 -0.09 -0.09 0.12 -0.01 0.01 -0.07 0.06 -0.06 0.32 -0.31 -0.04 0.22 -0.10 -0.11 -0.16 0.08 -0.04 0.03 0.04 -0.04 0.02 0.05 -0.05 -0.07 -0.05 0.03 -0.08 -0.04 0.02 -0.07 -0.04 0.03 -0.15 0.09 0.11 0.08 0.27 0.03 -0.16 0.10 0.12 -0.01 -0.02 -0.01 -0.10 0.02 -0.05 -0.09 0.02 0.22 -0.06 0.03 -0.04 -0.03 0.16 0.05 -0.04 0.06 0.04 -0.06 -0.06 -0.08 0.00 0.01 -0.02 0.03 0.00 -0.02 0.01 0.01 -0.02 0.05 -0.01 0.11 -0.02 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.02 0.01 0.01 -0.02 -0.01 0.01 0.05 -0.04 0.05 0.11 -0.07 0.05 -0.07 0.08 -0.00 -0.01 0.06 0.03 -0.15 0.10 -0.10 0.02 -0.01 -0.01 0.00 -0.02 -0.00 0.02 -0.01 -0.01 0.04 -0.05 -0.08 -0.24 0.07 -0.21 -0.26 0.23 0.81 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 -0.00 0.03 -0.10 0.01 0.04 -0.05 -0.02 0.03 -0.11 0.07 -0.12 -0.00 -0.02 -0.04 -0.00 0.12 -0.10 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.07 0.04 0.34 -0.05 -0.02 0.01 -0.09 0.08 -0.10 -0.12 0.05 -0.08 0.17 -0.14 0.03 0.08 -0.08 0.02 0.04 -0.21 -0.04 -0.00 0.01 0.01 -0.03 0.02 0.06 -0.00 0.06 -0.03 -0.04 0.07 0.01 -0.20 0.03 -0.21 -0.25 0.26 0.64 0.01 -0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 0.02 0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.00 0.01 -0.05 -0.00 0.33 -0.19 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.15 0.15 0.85 -0.03 -0.00 -0.00 0.02 -0.02 0.02 0.03 0.00 0.01 -0.03 0.03 -0.01 -0.01 0.02 -0.00 -0.01 0.04 0.01 0.01 -0.02 -0.00 -0.08 -0.02 0.14 0.02 0.11 -0.10 0.01 -0.01 -0.00 0.04 -0.01 0.04 0.05 -0.06 -0.13 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.18 -0.08 0.29 -0.23 -0.05 0.42 -0.16 -0.10 0.17 0.18 0.10 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 -0.02 0.01 0.00 -0.01 -0.10 -0.07 0.20 0.01 0.00 0.04 0.27 0.07 -0.03 0.28 0.18 -0.24 0.30 -0.26 -0.03 -0.08 0.05 -0.04 -0.10 0.03 -0.08 -0.06 0.08 -0.03 -0.09 -0.05 -0.04 0.00 0.01 -0.10 -0.02 -0.03 -0.03 0.01 -0.02 -0.01 0.05 -0.01 0.05 0.02 0.05 -0.03 0.02 -0.02 0.00 0.00 -0.06 -0.01 0.03 -0.03 -0.01 0.00 0.03 0.03 0.26 0.16 0.10 0.23 0.18 0.04 0.36 0.21 0.12 -0.00 0.07 -0.06 -0.06 0.07 0.08 -0.05 0.14 0.02 0.01 0.00 -0.00 0.25 0.10 0.05 0.02 0.06 0.12 0.02 0.02 0.00 -0.03 0.02 -0.01 -0.15 -0.21 0.11 0.01 -0.03 0.02 -0.01 -0.03 -0.00 0.02 -0.03 0.03 -0.21 -0.22 -0.18 -0.20 -0.28 -0.29 -0.05 -0.18 -0.15 -0.00 0.01 -0.00 -0.02 -0.00 -0.04 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.04 0.01 0.03 0.00 -0.01 0.01 -0.00 0.07 0.07 0.05 -0.06 0.00 0.03 0.04 -0.03 0.04 0.12 0.80 0.27 -0.11 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.02 0.03 -0.06 -0.08 -0.12 -0.01 0.04 -0.05 -0.00 0.00 0.01 -0.03 0.01 0.06 -0.01 0.04 -0.03 -0.01 -0.01 -0.01 0.12 0.01 0.18 -0.01 0.31 0.08 -0.00 -0.01 0.01 0.00 -0.00 0.11 -0.00 -0.05 -0.11 -0.12 0.01 0.05 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.00 -0.01 0.04 0.06 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.01 -0.02 -0.23 -0.07 0.02 -0.01 0.01 -0.00 0.03 -0.11 0.05 0.01 0.00 0.01 0.02 0.05 0.08 -0.15 -0.06 -0.10 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.05 -0.02 0.42 -0.08 0.42 0.07 0.70 -0.04 0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.01 0.02 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.04 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 0.43 -0.26 -0.04 0.03 -0.05 0.03 0.01 -0.01 0.55 -0.17 -0.19 0.07 0.11 -0.04 -0.00 -0.02 0.01 0.01 0.08 -0.03 -0.00 0.00 0.00 -0.02 -0.02 -0.04 0.01 0.02 0.00 0.01 0.00 0.02 0.35 0.13 -0.32 0.02 -0.21 0.20 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.03 -0.05 0.02 0.05 -0.04 0.03 0.01 0.07 0.01 -0.01 0.03 0.04 -0.03 -0.09 -0.07 -0.00 -0.02 0.09 0.02 -0.21 -0.22 -0.00 0.01 -0.00 0.01 0.01 -0.05 0.02 -0.03 0.04 -0.02 0.05 0.10 0.00 0.02 0.05 0.09 -0.07 0.02 0.01 -0.05 -0.01 -0.01 0.76 -0.38 0.00 0.02 0.02 -0.01 0.06 0.06 0.00 -0.02 0.06 -0.02 -0.02 -0.00 0.19 0.09 -0.17 0.06 -0.05 0.05 -0.00 -0.01 -0.01 0.06 -0.01 0.07 0.00 0.13 0.02 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.00 -0.05 -0.01 0.04 -0.03 0.03 0.00 -0.06 -0.01 0.02 0.02 0.06 0.02 -0.16 -0.16 0.02 0.00 -0.00 0.02 -0.36 0.17 -0.10 0.07 -0.10 0.04 -0.08 -0.05 -0.45 0.11 0.07 -0.15 0.17 -0.05 0.01 -0.05 0.01 -0.05 0.46 -0.22 -0.01 0.01 0.01 -0.06 0.04 0.01 0.00 -0.03 0.06 0.01 -0.00 -0.02 -0.21 -0.08 0.21 0.01 0.16 -0.15 0.00 0.01 -0.01 0.03 -0.04 -0.06 -0.01 0.04 0.03 -0.00 0.01 -0.02 -0.05 -0.11 0.02 0.10 -0.05 0.04 0.02 0.12 0.02 -0.01 0.02 -0.02 -0.05 0.02 -0.04 0.01 -0.06 0.04 -0.02 0.06 0.11 0.02 0.02 -0.03 0.05 -0.28 -0.01 0.00 0.01 -0.01 0.03 0.05 -0.03 -0.38 0.15 0.26 -0.13 -0.00 0.01 -0.01 0.01 0.01 0.08 -0.16 0.07 -0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.03 -0.04 -0.04 0.04 0.55 0.30 -0.37 0.18 -0.05 0.14 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 0.08 -0.06 -0.04 0.02 -0.01 -0.02 0.02 0.13 0.03 -0.00 0.00 -0.00 0.02 -0.14 -0.01 -0.13 -0.06 0.03 -0.03 -0.01 0.12 -0.16 0.04 0.03 0.86 0.16 -0.06 -0.01 0.00 0.01 0.06 -0.08 0.03 0.02 0.00 0.00 -0.11 -0.04 -0.18 0.03 0.05 -0.03 -0.01 -0.01 0.01 0.04 0.03 -0.02 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.05 0.11 0.01 0.06 -0.01 -0.02 -0.01 0.01 -0.02 0.04 -0.09 -0.03 -0.00 0.08 0.12 0.02 -0.01 0.00 0.01 0.02 -0.05 -0.02 -0.03 -0.00 -0.00 0.05 -0.04 0.05 0.12 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.03 -0.00 -0.02 0.02 0.01 -0.03 -0.01 -0.00 -0.02 -0.19 -0.03 0.01 -0.02 -0.01 -0.01 0.20 0.10 -0.10 -0.00 -0.02 0.00 0.21 -0.36 -0.24 0.17 0.39 -0.19 -0.00 -0.00 -0.01 -0.04 -0.01 0.03 -0.00 0.02 -0.03 -0.00 -0.01 -0.01 -0.20 0.42 0.45 -0.03 -0.07 0.03 -0.02 -0.02 0.00 -0.01 0.02 0.00 -0.02 -0.03 0.01 0.02 0.02 0.01 0.01 0.02 0.02 -0.05 -0.12 -0.12 0.02 -0.04 0.09 -0.04 0.36 0.37 -0.00 -0.00 0.01 -0.02 0.04 0.06 -0.00 -0.01 0.04 0.02 0.04 0.08 0.04 -0.02 -0.04 0.05 -0.08 0.01 -0.05 -0.02 -0.01 0.69 0.10 -0.19 0.01 -0.01 -0.01 0.00 0.04 0.04 -0.15 -0.07 -0.12 0.00 -0.01 -0.02 -0.01 0.06 0.11 -0.05 0.06 -0.09 0.00 0.01 0.02 0.04 -0.14 -0.18 0.02 -0.06 -0.04 -0.00 0.03 -0.02 -0.03 -0.02 0.02 0.04 0.02 0.00 -0.02 -0.01 -0.04 0.02 -0.00 0.02 -0.08 -0.01 -0.03 0.06 -0.07 0.05 -0.02 0.12 0.16 -0.02 -0.01 -0.01 -0.13 0.18 0.32 -0.09 0.15 -0.07 0.10 0.00 -0.11 0.12 -0.04 -0.02 -0.26 0.47 0.06 -0.02 -0.02 0.00 0.29 0.07 -0.09 0.00 -0.01 -0.00 -0.08 0.05 -0.01 -0.09 -0.07 -0.03 0.01 -0.02 -0.01 0.14 0.22 0.16 -0.16 0.05 -0.14 -0.00 -0.00 0.01 0.06 -0.12 -0.10 0.01 0.01 -0.03 0.05 -0.05 0.12 0.09 0.00 -0.14 -0.10 -0.01 -0.10 0.06 -0.09 0.21 0.01 0.00 0.02 0.01 -0.04 -0.02 -0.09 0.17 0.05 0.02 0.18 0.09 0.00 0.01 -0.00 0.07 -0.06 -0.22 -0.14 -0.17 -0.14 -0.09 -0.13 -0.11 -0.02 0.03 0.06 -0.01 -0.12 -0.14 -0.02 -0.02 -0.00 0.26 0.08 -0.09 0.01 0.01 -0.00 -0.09 -0.03 -0.16 0.01 0.04 -0.04 0.00 0.03 0.01 -0.19 -0.37 -0.31 0.24 -0.14 0.24 -0.01 -0.00 0.01 -0.02 -0.04 -0.06 -0.02 -0.05 0.02 0.12 -0.09 -0.09 0.28 -0.05 0.05 -0.09 0.15 0.07 -0.14 0.09 0.06 -0.01 0.02 -0.01 -0.00 0.04 0.01 0.08 -0.13 -0.05 0.00 -0.10 -0.08 0.00 -0.01 -0.01 -0.15 0.19 0.48 -0.07 -0.04 0.02 0.04 0.08 0.06 0.09 -0.03 -0.03 0.06 -0.08 -0.01 0.01 0.01 0.00 -0.18 -0.04 0.06 -0.00 0.00 0.00 0.06 -0.08 -0.05 0.09 0.11 0.00 0.00 -0.04 -0.01 0.28 0.43 0.28 -0.28 0.11 -0.24 -0.00 -0.00 -0.01 -0.07 0.14 0.13 -0.02 -0.02 0.03 0.04 0.02 -0.03 0.03 -0.05 0.02 0.04 0.07 0.00 -0.04 -0.00 -0.03 0.03 -0.04 -0.01 0.08 -0.06 0.01 -0.04 0.10 0.00 0.00 0.01 -0.02 0.00 0.01 -0.00 0.09 -0.06 -0.31 -0.13 0.09 0.15 -0.04 -0.09 0.07 -0.00 0.02 0.06 0.08 0.12 0.12 -0.00 0.00 0.00 -0.03 -0.01 0.01 -0.00 -0.01 0.00 0.08 -0.15 -0.10 0.11 0.17 -0.04 0.00 0.04 0.01 -0.23 -0.38 -0.28 0.21 -0.14 0.24 0.00 0.00 -0.02 -0.14 0.28 0.27 -0.02 -0.06 0.03 0.06 0.11 0.06 -0.03 -0.13 -0.05 0.12 0.13 -0.11 -0.05 -0.13 0.01 -0.00 -0.01 0.01 0.04 -0.02 0.02 -0.02 0.06 -0.03 0.03 0.08 -0.02 -0.00 0.00 -0.05 -0.22 0.19 0.73 0.01 -0.00 -0.00 -0.04 -0.04 0.01 -0.03 0.04 0.13 -0.03 -0.02 0.00 -0.00 -0.01 0.00 0.04 0.02 -0.02 0.00 -0.00 0.00 -0.08 -0.00 -0.08 0.02 -0.00 0.02 0.02 0.03 0.01 -0.08 -0.28 -0.30 -0.01 -0.29 0.26 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.09 0.05 -0.01 0.00 -0.01 0.03 -0.15 -0.32 0.16 -0.00 0.00 -0.01 -0.03 0.03 0.09 -0.02 -0.00 -0.01 0.06 0.02 -0.05 -0.00 0.01 0.02 0.19 0.04 -0.04 -0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.55 -0.00 0.55 -0.27 0.01 -0.27 0.00 0.01 -0.00 -0.05 -0.08 -0.06 0.01 -0.05 0.05 0.01 0.01 0.01 -0.04 0.05 0.02 0.02 -0.09 -0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.01 -0.00 0.04 0.12 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.00 0.01 0.07 -0.02 -0.00 0.01 -0.02 -0.02 -0.24 0.38 0.25 -0.17 -0.42 0.17 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 0.02 0.01 -0.03 -0.22 0.46 0.43 -0.01 -0.15 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.00 -0.04 -0.00 -0.02 0.05 -0.07 -0.03 0.14 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.00 -0.00 0.04 0.02 -0.03 0.00 -0.00 -0.00 0.06 0.01 -0.01 -0.01 0.01 -0.00 0.17 -0.05 -0.01 -0.03 -0.00 -0.04 0.24 0.02 0.26 0.62 -0.01 0.62 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.04 -0.03 0.01 -0.03 0.14 0.07 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.18 -0.15 -0.02 0.08 -0.08 -0.09 0.06 0.12 -0.09 0.01 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.29 0.25 -0.02 0.07 0.36 -0.04 0.02 0.02 -0.08 0.35 0.30 -0.00 0.00 0.00 -0.05 -0.01 0.02 -0.01 -0.01 0.01 0.05 -0.07 -0.02 -0.02 0.08 -0.08 0.00 0.01 0.00 -0.03 -0.03 -0.01 -0.09 -0.09 0.05 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 -0.05 0.02 0.07 0.32 -0.12 -0.04 -0.19 -0.25 0.07 -0.09 0.12 -0.31 -0.01 0.01 0.00 0.44 -0.25 0.02 0.02 0.10 -0.22 0.18 0.38 -0.23 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.02 -0.04 -0.28 -0.12 0.38 -0.01 0.01 0.01 -0.03 -0.15 -0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 -0.02 -0.01 -0.00 0.30 -0.06 0.24 0.02 0.07 -0.03 0.00 -0.01 0.00 0.05 0.06 0.02 -0.10 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.01 -0.00 -0.01 0.05 -0.13 -0.09 -0.23 0.27 0.25 0.03 0.04 -0.05 -0.02 -0.02 -0.00 -0.08 0.12 0.19 0.00 0.00 0.01 -0.19 -0.20 -0.08 0.11 -0.06 -0.10 0.01 0.04 0.02 0.00 0.01 0.00 -0.05 -0.03 0.03 -0.00 -0.00 0.00 0.04 -0.01 0.03 -0.00 0.01 -0.01 -0.02 -0.02 0.01 0.06 0.01 -0.05 0.58 0.48 -0.17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.08 -0.34 -0.32 0.02 -0.22 0.28 -0.13 -0.29 0.13 -0.00 -0.00 -0.00 -0.03 0.02 0.06 -0.01 0.04 -0.01 0.08 0.22 0.45 0.02 -0.01 -0.01 -0.01 -0.36 -0.14 0.01 0.03 0.00 -0.06 -0.11 0.07 0.01 0.01 0.00 -0.15 0.02 -0.13 -0.01 -0.03 0.01 -0.00 0.01 -0.01 -0.07 -0.08 -0.03 0.13 0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.07 -0.12 0.04 -0.02 0.00 -0.00 -0.02 0.01 0.02 -0.02 0.06 0.00 -0.02 0.00 -0.08 0.52 0.38 0.00 0.15 -0.23 0.08 0.19 -0.06 0.00 -0.00 0.00 -0.03 0.02 0.06 0.00 0.03 0.03 0.08 -0.08 -0.45 0.02 -0.01 -0.02 0.15 -0.29 -0.10 -0.01 -0.03 -0.00 0.07 0.11 -0.08 -0.01 -0.00 0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.13 0.12 -0.04 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.15 0.13 -0.13 0.05 -0.03 0.00 -0.00 -0.03 0.01 0.02 -0.03 0.05 -0.02 -0.00 -0.01 -0.26 0.01 -0.12 0.07 -0.33 0.23 0.26 0.47 -0.32 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.04 -0.03 0.31 0.32 0.01 0.01 -0.01 -0.01 -0.02 0.15 0.04 0.02 -0.02 0.02 -0.13 -0.01 0.04 -0.02 -0.01 0.00 0.16 -0.03 0.14 -0.02 0.03 -0.03 -0.01 0.02 -0.00 -0.08 -0.09 -0.04 0.14 0.07 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.12 -0.02 0.08 0.03 -0.01 -0.00 0.03 0.03 -0.01 0.00 0.01 -0.01 -0.02 -0.00 -0.01 -0.27 0.12 -0.04 0.08 -0.29 0.15 0.23 0.42 -0.28 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.04 0.06 0.06 0.33 0.28 -0.04 0.03 -0.01 -0.01 0.04 -0.18 -0.04 0.01 -0.03 0.02 -0.10 0.01 0.02 -0.01 -0.01 0.00 0.11 -0.03 0.09 -0.01 0.05 -0.04 -0.00 0.01 0.00 -0.07 -0.08 -0.04 0.15 0.09 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.02 -0.01 -0.03 0.02 0.34 -0.01 -0.20 -0.08 0.03 0.01 -0.07 -0.07 0.03 -0.01 -0.01 0.03 0.02 0.01 0.01 -0.19 -0.19 -0.26 -0.23 0.14 0.46 0.08 0.12 -0.11 0.01 0.01 0.00 0.03 -0.03 -0.07 0.00 -0.08 -0.07 -0.12 -0.17 -0.34 -0.02 0.02 0.04 0.02 -0.08 -0.07 0.01 0.00 0.01 -0.09 -0.05 0.05 -0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.00 0.03 -0.03 0.02 -0.00 -0.02 0.03 0.07 0.08 -0.34 -0.27 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.32 0.12 0.01 -0.02 -0.01 -0.05 -0.07 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.17 0.19 0.25 0.27 -0.24 -0.45 -0.08 -0.13 0.11 -0.01 -0.01 -0.00 -0.02 0.03 0.04 -0.00 -0.05 -0.07 0.13 0.26 0.35 0.04 -0.02 -0.03 -0.07 -0.03 -0.05 -0.01 -0.00 -0.01 0.09 0.04 -0.05 0.00 0.00 0.00 -0.05 0.01 -0.05 0.01 -0.01 0.01 -0.02 0.01 0.02 -0.06 -0.09 -0.09 0.35 0.27 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 0.14 0.12 -0.01 -0.00 -0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.09 -0.11 -0.04 0.04 -0.03 -0.08 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.08 0.02 -0.01 0.00 0.06 0.01 -0.00 -0.00 -0.16 0.87 0.36 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.09 -0.16 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.04 -0.06 -0.01 0.44 0.33 -0.31 0.27 0.44 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.15 0.51 -0.01 0.00 0.01 -0.06 0.08 0.03 -0.00 -0.01 -0.00 0.03 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.03 0.05 0.05 -0.08 -0.09 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.05 -0.03 -0.02 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.05 -0.04 0.61 -0.21 0.34 -0.19 -0.53 0.37 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.02 -0.01 0.04 0.00 -0.00 0.02 0.03 0.04 -0.04 0.02 -0.03 0.62 -0.17 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.56 0.08 -0.17 -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 0.01 -0.00 0.03 0.03 -0.15 -0.27 -0.23 0.17 -0.23 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.01 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 0.01 -0.00 0.00 -0.09 0.01 -0.05 0.01 0.04 -0.04 -0.06 0.32 0.59 -0.01 0.01 -0.00 0.01 -0.20 0.04 0.00 -0.00 -0.00 -0.04 -0.03 0.06 0.17 -0.02 0.05 -0.00 0.00 0.00 0.03 -0.03 -0.03 -0.50 0.20 -0.01 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.03 0.00 0.02 0.01 -0.00 0.02 0.03 -0.12 -0.22 -0.20 0.15 -0.19 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.00 0.00 0.03 -0.07 -0.02 -0.04 0.17 0.34 0.02 -0.02 0.00 -0.02 0.30 -0.05 -0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.26 0.04 -0.07 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.28 0.11 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.01 -0.02 0.00 -0.04 -0.05 0.23 0.41 0.39 -0.27 0.36 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -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 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.07 -0.00 -0.34 0.50 0.32 0.26 0.60 -0.28 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.04 0.01 -0.02 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.24 -0.21 -0.18 -0.20 0.63 -0.40 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.38 0.31 0.09 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.07 0.07 0.03 -0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.00 0.68 -0.20 0.18 -0.18 0.01 0.24 -0.04 -0.02 0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.39 0.31 -0.32 0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.00 0.00 -0.01 -0.04 0.03 -0.02 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.05 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 -0.08 -0.04 -0.00 0.14 0.20 -0.27 0.77 0.41 0.29 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.07 0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.04 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.05 -0.06 -0.27 -0.49 0.63 0.26 0.11 0.11 -0.07 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.27 -0.31 0.07 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.03 -0.01 -0.12 -0.23 0.26 0.24 0.11 0.07 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.58 0.63 -0.22 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.04 -0.05 0.07 0.00 0.00 -0.00 0.91 -0.27 0.27 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.01 -0.03 -0.02 -0.06 0.00 0.01 0.00 -0.04 -0.05 0.04 0.07 -0.06 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.05 0.05 -0.05 0.01 -0.29 0.61 0.72 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.04 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.03 0.04 0.03 -0.09 -0.08 0.09 0.59 -0.49 -0.59 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.07 0.05 0.04 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.02 0.02 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.04 0.04 0.51 0.66 -0.52 0.07 -0.09 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.03 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.02 0.93 0.14 0.23 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 -0.19 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 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.04 0.05 -0.00 -0.00 0.00 0.05 0.06 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.04 -0.03 0.07 -0.06 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 0.03 0.51 0.69 -0.42 -0.22 -0.00 -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 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.06 0.18 0.40 0.89 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.08 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.04 -0.02 0.65 -0.64 0.39 0.00 -0.02 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.06 -0.01 0.01 -0.00 0.01 0.03 -0.01 0.15 -0.30 0.94 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 0.01 0.18 0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.21 0.94 -0.17 -0.00 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 0.05 -0.05 0.03 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 0.09 0.17 -0.11 0.91 -0.08 0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 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 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2308.65114 3331.68499 4421.83935 0.99981 0.01906 0.00342 -0.01911 0.99972 0.0143 -0.00315 -0.01437 0.99989 asymmetric 1 0.03752 0.02600 0.01959 0.78173 0.54169 0.40814 486772.8 36.82 46.13 61.44 77.62 86.27 102.99 110.98 138.39 169.74 208.51 225.97 240.96 266.13 322.58 333.82 341.72 359.84 364.83 409.27 445.56 447.38 458.79 510.40 524.78 537.83 567.42 593.12 663.07 702.72 714.07 722.65 730.06 745.83 832.97 860.41 877.60 994.90 1067.74 1149.46 1181.42 1263.68 1339.45 1373.67 1378.10 1451.61 1465.15 1639.98 1924.93 2299.06 2305.96 2328.11 2332.39 2389.99 2476.64 2537.82 3606.49 3827.76 4129.80 4728.41 4762.20 5064.57 5183.02 5257.18 5284.42 5491.49 5495.92 5498.74 5506.41 5515.50 0.185402 0.206321 0.207265 0.135301 -859.887197 -859.866278 -859.865334 -859.937298 129.468 71.139 151.461 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.898 127.691 65.177 77.869 1 0.593 1.985 6.145 2 0.594 1.983 5.698 3 0.595 1.980 5.130 4 0.596 1.976 4.667 5 0.597 1.973 4.458 6 0.598 1.968 4.109 7 0.599 1.964 3.962 8 0.603 1.952 3.530 9 0.608 1.934 3.133 10 0.616 1.908 2.738 11 0.621 1.895 2.585 12 0.624 1.882 2.464 13 0.631 1.860 2.278 14 0.649 1.804 1.925 15 0.653 1.792 1.863 16 0.656 1.783 1.821 17 0.663 1.763 1.730 18 0.665 1.757 1.706 19 0.683 1.703 1.507 20 0.699 1.655 1.364 21 0.700 1.653 1.357 22 0.705 1.637 1.316 23 0.731 1.566 1.145 24 0.738 1.545 1.102 25 0.745 1.526 1.064 26 0.761 1.482 0.984 27 0.776 1.444 0.919 28 0.819 1.337 0.764 29 0.844 1.276 0.688 30 0.852 1.258 0.667 31 0.858 1.245 0.652 32 0.863 1.234 0.640 33 0.873 1.209 0.614 34 0.936 1.077 0.487 35 0.956 1.036 0.453 36 0.969 1.011 0.433 0.583522e-62 -62.233943 -143.298949 0.110910e+24 23.044971 53.063007 0.263014e-76 -76.580021 -176.332014 1 0.809240e+01 0.908077 2.090925 2 0.645684e+01 0.810020 1.865140 3 0.484441e+01 0.685241 1.577826 4 0.383008e+01 0.583207 1.342884 5 0.344391e+01 0.537052 1.236608 6 0.288072e+01 0.459501 1.058041 7 0.267107e+01 0.426685 0.982479 8 0.213514e+01 0.329426 0.758531 9 0.173302e+01 0.238805 0.549868 10 0.140119e+01 0.146498 0.337323 11 0.128839e+01 0.110046 0.253391 12 0.120432e+01 0.080741 0.185912 13 0.108396e+01 0.035015 0.080626 14 0.880673e+00 -0.055185 -0.127069 15 0.848155e+00 -0.071525 -0.164692 16 0.826509e+00 -0.082752 -0.190544 17 0.780330e+00 -0.107722 -0.248039 18 0.768385e+00 -0.114421 -0.263464 19 0.674292e+00 -0.171152 -0.394092 20 0.610714e+00 -0.214162 -0.493127 21 0.607783e+00 -0.216252 -0.497938 22 0.589912e+00 -0.229213 -0.527782 23 0.518481e+00 -0.285267 -0.656852 24 0.500929e+00 -0.300224 -0.691291 25 0.485763e+00 -0.313575 -0.722034 26 0.453800e+00 -0.343135 -0.790098 27 0.428451e+00 -0.368099 -0.847578 28 0.368810e+00 -0.433197 -0.997472 29 0.339950e+00 -0.468585 -1.078958 30 0.332242e+00 -0.478546 -1.101892 31 0.326561e+00 -0.486036 -1.119140 32 0.321764e+00 -0.492463 -1.133937 33 0.311845e+00 -0.506062 -1.165250 34 0.263483e+00 -0.579247 -1.333766 35 0.250199e+00 -0.601714 -1.385497 36 0.242288e+00 -0.615668 -1.417628 0.499911e+09 8.698893 20.029941 1 0.860783e+01 0.934894 2.152672 2 0.697617e+01 0.843617 1.942500 3 0.537015e+01 0.729986 1.680855 4 0.436257e+01 0.639743 1.473062 5 0.398002e+01 0.599885 1.381287 6 0.342379e+01 0.534507 1.230749 7 0.321746e+01 0.507514 1.168594 8 0.269290e+01 0.430220 0.990619 9 0.230371e+01 0.362428 0.834521 10 0.198773e+01 0.298357 0.686993 11 0.188201e+01 0.274621 0.632338 12 0.180399e+01 0.256233 0.589998 13 0.169373e+01 0.228843 0.526930 14 0.151271e+01 0.179756 0.413904 15 0.148456e+01 0.171599 0.395121 16 0.146598e+01 0.166128 0.382524 17 0.142678e+01 0.154356 0.355418 18 0.141674e+01 0.151291 0.348360 19 0.133945e+01 0.126925 0.292256 20 0.128929e+01 0.110349 0.254088 21 0.128702e+01 0.109585 0.252329 22 0.127330e+01 0.104931 0.241614 23 0.122029e+01 0.086464 0.199091 24 0.120776e+01 0.081982 0.188771 25 0.119711e+01 0.078135 0.179912 26 0.117523e+01 0.070123 0.161463 27 0.115846e+01 0.063881 0.147092 28 0.112131e+01 0.049724 0.114494 29 0.110462e+01 0.043213 0.099502 30 0.110032e+01 0.041519 0.095601 31 0.109719e+01 0.040284 0.092757 32 0.109459e+01 0.039250 0.090376 33 0.108928e+01 0.037138 0.085514 34 0.106518e+01 0.027421 0.063140 35 0.105911e+01 0.024940 0.057425 36 0.105561e+01 0.023504 0.054120 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.208765e+07 6.319658 14.551551 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7656 1.5028 0.8772 4.1483 -51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700 16.0675 -15.9419 -0.1256 -6.6596 7.5925 -1.8700 4.7506 -40.1964 28.2264 -38.1321 1.3237 -11.3832 3.0038 0.7398 -23.0038 -4.7068 -1167.0584 -1258.8138 -408.3160 -134.6708 69.0327 9.8987 36.8949 17.4471 -44.9776 -436.4587 -443.7849 -237.7730 -8.1948 15.0887 -11.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0725989 1.693E-9 2.821E-5 0.185402 0.2063205 -859.8662784 -859.8653342 -859.9372982 -4.4544112,11.2289239,-6.7745127,6.8102688,-6.9326086,-3.0909465 C01 [X(B1F3H14O7)] 0.1994049 1.5571334 0.4462847 -1.2846819 0.0536707 -0.1146771 0.0285247 -1.4477581 0.2216658 -0.0879048 0.2220792 -0.8434876 1.295257 -0.5723925 -0.0089657 -0.5299513 0.6755699 0.0331873 -0.0327442 0.0526869 0.3962431 0.3544659 -0.0882449 0.0465799 -0.0902455 1.2019195 -0.6394223 0.062652 -0.652258 0.9104436 0.6394928 0.3350294 -0.0444591 0.3282445 0.8894086 -0.1287861 -0.0584384 -0.1549183 0.3849513 -0.6612283 0.0739921 0.0801482 0.068171 -0.9400356 -0.0848825 0.0840517 -0.0700277 -1.0752144 0.368576 -0.0350645 -0.039175 0.034174 0.648521 -0.1625544 -0.0671635 -0.1780233 0.5147001 -0.9693166 -0.0971395 -0.1404013 -0.0912539 -1.1963914 -0.1577716 -0.1662582 -0.1642745 -1.4948002 0.8222184 0.5761346 0.1678603 0.5436035 1.0199814 0.2318585 0.1464325 0.2162252 0.4438828 0.3289523 -0.0217195 -0.0558374 -0.0620092 0.3795499 -0.0276534 -0.039016 0.0011033 0.4141044 0.3291759 -0.0228189 0.0043119 -0.0314735 0.4219135 -0.0161898 -0.0452292 -0.0203482 0.4028774 -1.263955 0.0712981 0.0214424 0.0514738 -1.1551498 0.1351744 0.0430522 0.0922996 -0.6435168 0.4365378 -0.00482 0.0002082 0.0110019 0.3724152 -0.0591922 0.0213091 -0.0161271 0.3252705 -0.9911323 -0.078414 0.0520569 -0.0744909 -1.2237983 -0.0238607 0.0568834 -0.0155815 -0.904772 0.6238404 -0.1751699 0.0920434 -0.1972396 0.524458 -0.115621 0.0466984 -0.0847583 0.4104837 0.3781541 0.0105315 -0.0054678 0.0536761 0.6525027 0.2552223 0.0253764 0.2367755 0.6370639 -0.6675072 0.1096395 -0.0875731 0.0930646 -1.1801009 0.0804851 -0.1164943 0.0710127 -1.2212113 0.3526195 -0.0542883 0.015678 -0.0313018 0.4134234 -0.0014537 0.0503564 0.0326595 0.3647362 0.3737724 -0.0196665 0.0521189 -0.0231819 0.6009673 0.3593958 0.0354681 0.3373873 0.9305922 -0.7089379 0.1293559 -0.0642191 0.1230128 -0.9173106 -0.1485747 -0.0392454 -0.1532685 -0.9911645 0.4767265 -0.2010191 0.0252203 -0.1932223 0.5634951 -0.0206205 0.0303802 -0.0226384 0.4447549 0.3299249 -0.0794016 0.0125025 -0.0338067 0.3588179 0.0312627 -0.0015171 0.0176106 0.4240493 2.1983757 0.0685518 0.0072398 -0.0597824 2.3357994 0.0308615 0.1019941 0.0608248 2.4553822 -0.6957416 -0.0397328 -0.0442342 -0.0363176 -1.4096703 -0.1311915 -0.0524071 -0.1639936 -0.6616739 -0.954304 0.2505914 -0.2528816 0.2854735 -0.8069992 0.1876049 -0.2657765 0.1883478 -0.8252225 -1.1112847 -0.1889029 0.2804808 -0.166144 -0.7815286 0.1510561 0.2675402 0.167205 -0.7984723 91.465369|0.1210634|98.081958|0.9850858|-1.0395873|90.2149364 0.000016058 -0.000005572 -0.000021589 -0.000032736 0.000029915 0.000021739 -0.000016217 0.000002382 -0.000002096 0.000041145 0.000040668 0.000004480 -0.000050921 -0.000028170 -0.000000901 0.000012876 0.000038750 0.000000373 -0.000000335 -0.000021835 -0.000043154 -0.000007313 -0.000001461 0.000007552 0.000018425 -0.000005466 0.000006520 -0.000012526 -0.000012131 -0.000014964 0.000004007 -0.000040483 -0.000025092 -0.000005433 0.000023525 0.000025437 -0.000072637 0.000036432 -0.000011483 0.000057646 -0.000040000 0.000006164 0.000022265 0.000004217 -0.000023418 -0.000032087 0.000004259 -0.000011050 -0.000012555 -0.000005540 0.000005472 -0.000008094 -0.000011339 0.000010215 0.000012116 0.000020206 0.000068898 0.000031071 -0.000019082 -0.000005053 0.000019549 0.000013353 -0.000036507 0.000015767 0.000057364 0.000093452 -0.000005601 -0.000061121 -0.000018801 0.000001161 -0.000024883 -0.000009172 0.000004370 0.000006012 -0.000027022 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8334159273 25 25 25 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) -0.0254509164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023998 0.000000 1.030144 1.674390 0.000000 2.835460 1.966696 3.561569 0.000000 4.029464 4.135447 3.334286 5.105703 0.000000 3.641650 3.690631 3.165061 4.428982 0.973549 0.000000 2.583227 2.945728 3.101695 3.364005 4.378023 3.589370 0.000000 1.015883 1.621711 1.660258 2.866118 3.977590 3.408394 1.573464 0.000000 4.664254 4.907691 3.946647 5.905895 0.965854 1.535957 4.696754 4.494239 0.000000 3.141005 3.668933 3.660172 4.158796 5.088795 4.354122 0.965245 2.159147 5.286992 0.000000 2.570062 1.554203 3.128151 0.990633 4.785800 4.267436 3.809716 2.926758 5.658650 4.630083 0.000000 3.040758 2.077188 3.348734 1.557271 4.275548 3.793199 4.117677 3.345055 5.186935 5.024301 0.966240 0.000000 3.603523 3.119839 4.468435 1.746630 5.908560 5.060988 2.864566 3.158769 6.536325 3.439543 2.715976 3.192839 0.000000 3.036739 2.807272 3.880767 2.088391 5.391364 4.540093 1.907753 2.395518 5.937640 2.470138 2.907676 3.382507 0.976189 0.000000 4.292676 3.799269 5.052455 2.308667 5.953726 5.046296 3.162663 3.751714 6.533709 3.763694 3.273176 3.504377 0.979268 1.530617 0.000000 2.548078 3.055068 1.518303 4.848204 2.713967 2.999941 4.196158 3.012046 3.190092 4.708193 4.302654 4.262404 5.838691 5.237303 6.308008 0.000000 3.041338 3.361137 2.070645 5.140761 3.174431 3.596845 5.014635 3.706900 3.734038 5.567027 4.440506 4.357494 6.342325 5.845549 6.845346 0.965989 0.000000 2.966827 3.310875 2.021462 4.848889 1.732076 2.138052 4.153188 3.226126 2.253533 4.761878 4.360432 4.124948 5.809182 5.225587 6.133351 0.989290 1.561604 0.000000 5.643138 5.224992 6.214323 3.871392 6.187200 5.233264 4.000280 4.967378 6.607233 4.548335 4.721898 4.635903 2.815264 3.042155 1.854821 7.231841 7.838699 6.831244 0.000000 5.291547 5.031994 5.793397 4.015270 5.647526 4.677610 3.361104 4.509533 5.967226 3.859842 4.814914 4.736093 2.959803 2.862594 2.148157 6.737385 7.425375 6.314050 0.972520 0.000000 6.372756 5.995675 7.005184 4.594633 7.087563 6.124530 4.562481 5.650704 7.460660 4.957427 5.503374 5.500766 3.298440 3.557535 2.372404 8.074079 8.708806 7.706882 0.965414 1.535833 0.000000 3.476284 3.707531 3.676466 3.950024 3.666619 2.782945 1.453444 2.576473 3.836884 2.032976 4.363205 4.352916 3.543327 2.754983 3.462180 4.384458 5.234655 4.013886 3.631063 2.812820 4.279853 0.000000 4.720949 4.819511 5.046501 4.550568 4.792754 3.866879 2.381207 3.787004 4.887265 2.688688 5.174728 5.144834 3.683627 3.066405 3.280966 5.803031 6.635354 5.383872 2.830822 1.871228 3.276743 1.428646 0.000000 4.054381 4.525093 3.955479 5.176730 3.431722 2.782029 2.380314 3.236382 3.256354 2.587086 5.433934 5.373251 4.909284 4.063385 4.870498 4.241253 5.168108 3.815485 4.903919 4.014649 5.503414 1.409447 2.300133 0.000000 3.331876 3.250442 3.392928 3.359847 2.793806 1.826170 2.319153 2.734906 3.224038 3.181127 3.606232 3.324705 3.489901 2.967549 3.347027 3.979526 4.674276 3.430336 3.510053 2.921717 4.369813 1.424629 2.306804 2.311289 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.454,1.5361,1.07;-1.0525,2.095,.3118;-2.3129,1.077,.7342;.6851,2.5693,-.478;-2.502,-1.2423,-1.6538;-1.5666,-1.1293,-1.4089;.4311,-.1945,1.4229;-.7627,.819,1.2698;-2.6925,-2.1719,-1.4741;.5811,-.5002,2.3261;-.2199,2.8662,-.7502;-.373,2.4653,-1.6159;2.0615,1.915,.3753;1.5619,1.2404,.8736;2.6431,1.3778,-.2011;-3.5643,.3566,.2648;-4.1901,.9751,-.1338;-3.2672,-.2398,-.4665;3.53,.0178,-1.0978;3.0283,-.6867,-.653;4.4321,-.0741,-.7665;.5045,-1.2671,.4449;1.8383,-1.7613,.3116;-.3379,-2.3499,.7682;.1112,-.7243,-.8122; 0.7817297 0.5416902 0.4081426 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= 326 RedAO= T EigKep= 2.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072598939578 -860.072598940 1 8.572725048823e+02 -3.645125963603e+03 1.124961749986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT75.100S Tue Apr 25 14:22:59 2023 -24.64885 -24.64540 -24.64020 -19.17620 -19.13720 -19.13525 -19.13365 -19.13103 -19.13009 -19.11791 -6.85813 -1.20001 -1.15803 -1.15325 -1.08083 -1.03043 -1.02455 -1.01931 -1.01644 -1.01440 -0.99976 -0.58136 -0.58008 -0.57189 -0.54586 -0.54319 -0.54120 -0.53785 -0.52842 -0.51937 -0.50287 -0.49616 -0.44681 -0.43174 -0.42415 -0.41916 -0.41705 -0.40957 -0.40703 -0.40268 -0.39348 -0.38851 -0.38344 -0.37136 -0.36480 -0.33961 -0.33662 -0.33166 -0.32999 -0.32592 -0.31880 -0.00607 0.01784 0.02543 0.02880 0.06161 0.06918 0.08426 0.09280 0.09794 0.10790 0.12834 0.13083 0.13396 0.14039 0.14449 0.15380 0.15689 0.15808 0.16221 0.17117 0.17816 0.18383 0.18777 0.19766 0.20513 0.21033 0.21604 0.21973 0.23109 0.24065 0.24318 0.25115 0.25364 0.25820 0.26084 0.26464 0.27054 0.27399 0.28097 0.28987 0.29055 0.29082 0.29852 0.30387 0.31499 0.32420 0.32861 0.33570 0.34500 0.35403 0.36795 0.38016 0.38877 0.39965 0.41938 0.43567 0.45258 0.47503 0.48331 0.49048 0.49988 0.50163 0.51207 0.52286 0.52923 0.53501 0.54352 0.54763 0.57991 0.58208 0.59209 0.60756 0.61567 0.62786 0.63822 0.65296 0.66639 0.68217 0.68808 0.76024 0.93035 0.94664 0.95054 0.95920 0.96893 0.97346 0.98716 0.99102 1.00114 1.00823 1.01150 1.02658 1.03734 1.04682 1.07018 1.07850 1.08778 1.10713 1.11354 1.11894 1.13612 1.14976 1.18593 1.20615 1.21695 1.23508 1.25367 1.26472 1.27644 1.30337 1.31214 1.33055 1.33326 1.34966 1.35802 1.36136 1.36715 1.37362 1.38422 1.39712 1.40476 1.41744 1.42239 1.43826 1.44859 1.46507 1.47409 1.47884 1.48898 1.51953 1.53450 1.53994 1.55789 1.58305 1.59201 1.60324 1.61803 1.63555 1.65243 1.66239 1.69778 1.70880 1.73305 1.75080 1.75780 1.78833 1.80179 1.83345 1.90417 1.93859 1.97645 2.00465 2.01923 2.02733 2.05079 2.07606 2.10662 2.11782 2.20936 2.22089 2.25866 2.27922 2.28359 2.29620 2.34699 2.37623 2.39055 2.42482 2.44062 2.49057 2.57072 2.58637 2.62691 2.65517 2.66538 2.69380 2.70624 2.71603 2.72032 2.75713 2.78233 2.81770 2.83754 2.87004 3.07892 3.08327 3.09128 3.10962 3.11264 3.12227 3.13574 3.14522 3.15506 3.16556 3.18434 3.19737 3.21417 3.27047 3.28997 3.30582 3.32013 3.32163 3.33526 3.36992 3.51099 3.52385 3.65773 3.68524 3.69761 3.72298 3.73245 3.78440 3.80279 3.81158 3.83409 3.83830 3.84768 3.86451 3.87465 3.88378 3.89452 3.90586 3.91130 3.91266 3.92414 3.95179 3.95618 3.97208 4.09619 4.21945 4.24361 4.36184 4.64541 4.66043 4.96191 4.99471 4.99889 5.00779 5.04367 5.07518 5.15180 5.31946 5.36391 5.37220 5.39122 5.40042 5.46049 5.55794 5.63074 5.63385 5.64684 5.65703 5.71114 5.73727 5.77067 6.32944 6.34549 6.35554 6.40883 6.43650 6.45713 6.54792 6.61242 6.67380 14.54492 49.86156 49.87634 49.88599 49.90285 49.92121 49.93212 49.97671 66.82664 66.84803 66.85822 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.717094 0.496664 0.562706 0.409675 -0.655959 0.318174 -0.808979 0.484302 0.313761 0.348345 -0.687082 0.309860 -0.758993 0.360190 0.399076 -0.756295 0.335214 0.441976 -0.686040 0.335782 0.323253 0.919105 -0.445801 -0.420023 -0.421817 -0.00000 -3.7656 1.5028 0.8772 4.1483 -51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700 16.0675 -15.9419 -0.1256 -6.6596 7.5925 -1.8700 4.7506 -40.1964 28.2264 -38.1321 1.3237 -11.3832 3.0038 0.7398 -23.0038 -4.7068 -1167.0581 -1258.8137 -408.3160 -134.6708 69.0327 9.8987 36.8948 17.4471 -44.9776 -436.4586 -443.7848 -237.7730 -8.1948 15.0887 -11.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0725989 RMSD=1.407e-09 Dipole=0.1994051,1.5571334,0.4462846 Quadrupole=-4.4544113,11.2289236,-6.7745123,6.8102704,-6.9326094,-3.0909482 PG=C01 [X(B1F3H14O7)] 0 0.357466134 1.6656445677 1.6172794602 0 1.2821184265 1.2345056691 1.5294748388 0 0.2782469019 2.4382087457 0.9404740566 0 2.1500170375 -0.5302277183 1.5484527385 0 0.3058144211 2.1568174353 -2.381802948 0 0.2013134789 1.2677230951 -1.9991957121 0 -1.1488265664 -0.315651378 0.9254618448 0 -0.3030285623 0.9394768899 1.3556576413 0 -0.4796912293 2.2825056143 -2.9295782737 0 -2.0026172787 -0.3921130437 1.3691883899 0 2.5651052092 0.362245862 1.4364427254 0 2.8894956924 0.3829612 0.5265186925 0 1.0659228029 -1.8572601676 1.8867443217 0 0.2427771502 -1.367871947 1.6973381986 0 1.0799163337 -2.5440547318 1.1888305299 0 0.1122792509 3.5613508216 -0.0676191639 0 0.8412440695 4.1921107487 -0.0052700141 0 0.1968157324 3.1338695504 -0.9557676127 0 0.7285962028 -3.641486544 -0.2646406776 0 -0.0782818534 -3.1586105422 -0.5127797279 0 0.4180378341 -4.5063288975 0.0313767425 0 -1.2270987249 -0.5911219014 -0.4994899201 0 -1.5040421318 -1.970125039 -0.7498542416 0 -2.2133381033 0.1820159266 -1.144570747 0 0.0473733622 -0.2915865702 -1.0612435657 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8334159273 25 25 25 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) -0.0254509164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023998 0.000000 1.030144 1.674390 0.000000 2.835460 1.966696 3.561569 0.000000 4.029464 4.135447 3.334286 5.105703 0.000000 3.641650 3.690631 3.165061 4.428982 0.973549 0.000000 2.583227 2.945728 3.101695 3.364005 4.378023 3.589370 0.000000 1.015883 1.621711 1.660258 2.866118 3.977590 3.408394 1.573464 0.000000 4.664254 4.907691 3.946647 5.905895 0.965854 1.535957 4.696754 4.494239 0.000000 3.141005 3.668933 3.660172 4.158796 5.088795 4.354122 0.965245 2.159147 5.286992 0.000000 2.570062 1.554203 3.128151 0.990633 4.785800 4.267436 3.809716 2.926758 5.658650 4.630083 0.000000 3.040758 2.077188 3.348734 1.557271 4.275548 3.793199 4.117677 3.345055 5.186935 5.024301 0.966240 0.000000 3.603523 3.119839 4.468435 1.746630 5.908560 5.060988 2.864566 3.158769 6.536325 3.439543 2.715976 3.192839 0.000000 3.036739 2.807272 3.880767 2.088391 5.391364 4.540093 1.907753 2.395518 5.937640 2.470138 2.907676 3.382507 0.976189 0.000000 4.292676 3.799269 5.052455 2.308667 5.953726 5.046296 3.162663 3.751714 6.533709 3.763694 3.273176 3.504377 0.979268 1.530617 0.000000 2.548078 3.055068 1.518303 4.848204 2.713967 2.999941 4.196158 3.012046 3.190092 4.708193 4.302654 4.262404 5.838691 5.237303 6.308008 0.000000 3.041338 3.361137 2.070645 5.140761 3.174431 3.596845 5.014635 3.706900 3.734038 5.567027 4.440506 4.357494 6.342325 5.845549 6.845346 0.965989 0.000000 2.966827 3.310875 2.021462 4.848889 1.732076 2.138052 4.153188 3.226126 2.253533 4.761878 4.360432 4.124948 5.809182 5.225587 6.133351 0.989290 1.561604 0.000000 5.643138 5.224992 6.214323 3.871392 6.187200 5.233264 4.000280 4.967378 6.607233 4.548335 4.721898 4.635903 2.815264 3.042155 1.854821 7.231841 7.838699 6.831244 0.000000 5.291547 5.031994 5.793397 4.015270 5.647526 4.677610 3.361104 4.509533 5.967226 3.859842 4.814914 4.736093 2.959803 2.862594 2.148157 6.737385 7.425375 6.314050 0.972520 0.000000 6.372756 5.995675 7.005184 4.594633 7.087563 6.124530 4.562481 5.650704 7.460660 4.957427 5.503374 5.500766 3.298440 3.557535 2.372404 8.074079 8.708806 7.706882 0.965414 1.535833 0.000000 3.476284 3.707531 3.676466 3.950024 3.666619 2.782945 1.453444 2.576473 3.836884 2.032976 4.363205 4.352916 3.543327 2.754983 3.462180 4.384458 5.234655 4.013886 3.631063 2.812820 4.279853 0.000000 4.720949 4.819511 5.046501 4.550568 4.792754 3.866879 2.381207 3.787004 4.887265 2.688688 5.174728 5.144834 3.683627 3.066405 3.280966 5.803031 6.635354 5.383872 2.830822 1.871228 3.276743 1.428646 0.000000 4.054381 4.525093 3.955479 5.176730 3.431722 2.782029 2.380314 3.236382 3.256354 2.587086 5.433934 5.373251 4.909284 4.063385 4.870498 4.241253 5.168108 3.815485 4.903919 4.014649 5.503414 1.409447 2.300133 0.000000 3.331876 3.250442 3.392928 3.359847 2.793806 1.826170 2.319153 2.734906 3.224038 3.181127 3.606232 3.324705 3.489901 2.967549 3.347027 3.979526 4.674276 3.430336 3.510053 2.921717 4.369813 1.424629 2.306804 2.311289 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.454,1.5361,1.07;-1.0525,2.095,.3118;-2.3129,1.077,.7342;.6851,2.5693,-.478;-2.502,-1.2423,-1.6538;-1.5666,-1.1293,-1.4089;.4311,-.1945,1.4229;-.7627,.819,1.2698;-2.6925,-2.1719,-1.4741;.5811,-.5002,2.3261;-.2199,2.8662,-.7502;-.373,2.4653,-1.6159;2.0615,1.915,.3753;1.5619,1.2404,.8736;2.6431,1.3778,-.2011;-3.5643,.3566,.2648;-4.1901,.9751,-.1338;-3.2672,-.2398,-.4665;3.53,.0178,-1.0978;3.0283,-.6867,-.653;4.4321,-.0741,-.7665;.5045,-1.2671,.4449;1.8383,-1.7613,.3116;-.3379,-2.3499,.7682;.1112,-.7243,-.8122; 0.7817297 0.5416902 0.4081426 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= 326 RedAO= T EigKep= 2.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072598939578 -860.072598940 1 8.572725048823e+02 -3.645125963603e+03 1.124961749986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7110 160.79 0.0412 0.000 51 52 0.67438 51 53 0.14512 51 54 0.10374 -859.789226405 2 Singlet-A 7.8706 157.53 0.0370 0.000 49 52 0.27268 50 52 0.61153 50 53 0.16299 3 Singlet-A 7.9245 156.46 0.0447 0.000 49 52 0.61254 49 53 0.11618 50 52 -0.22814 50 53 -0.14788 4 Singlet-A 7.9941 155.10 0.0641 0.000 48 52 0.63879 48 53 -0.25875 5 Singlet-A 8.1969 151.26 0.1021 0.000 47 52 0.65941 47 54 0.12897 6 Singlet-A 8.2760 149.81 0.0079 0.000 46 52 0.65338 46 53 -0.16130 47 53 -0.10951 7 Singlet-A 8.5188 145.54 0.0047 0.000 50 53 -0.11926 51 52 -0.16341 51 53 0.64242 51 54 0.11266 8 Singlet-A 8.6275 143.71 0.0167 0.000 50 52 -0.23451 50 53 0.58256 50 55 -0.11018 51 53 0.18475 9 Singlet-A 8.6927 142.63 0.0223 0.000 50 53 0.10090 51 53 -0.10391 51 54 0.66942 10 Singlet-A 8.7308 142.01 0.0078 0.000 49 52 -0.14226 49 53 0.56105 49 54 -0.21697 49 55 0.14763 50 53 0.13073 50 54 -0.19891 50 55 0.14447 11 Singlet-A 8.7807 141.20 0.0235 0.000 48 52 0.27791 48 53 0.61494 48 55 0.14886 12 Singlet-A 8.8218 140.54 0.0087 0.000 51 55 0.68690 13 Singlet-A 8.8491 140.11 0.0072 0.000 45 52 -0.18116 49 53 0.34648 49 54 0.40619 49 55 -0.15547 50 54 0.36170 14 Singlet-A 8.8915 139.44 0.0589 0.000 45 52 0.63844 46 53 -0.12418 49 53 0.11741 50 54 0.11411 15 Singlet-A 8.9422 138.65 0.0066 0.000 49 54 -0.15708 49 55 0.39202 50 54 0.46392 50 55 0.25271 16 Singlet-A 8.9653 138.29 0.0037 0.000 49 53 -0.10967 49 54 0.43049 49 55 0.19502 50 53 0.13853 50 54 -0.23734 50 55 0.40394 17 Singlet-A 8.9964 137.82 0.0183 0.000 45 52 0.17632 46 52 0.16525 46 53 0.30311 46 56 -0.12506 47 52 0.16012 47 53 0.51802 47 54 -0.11814 18 Singlet-A 9.0606 136.84 0.0063 0.000 44 52 0.25436 46 53 0.19733 47 53 -0.11857 47 54 0.16899 48 54 0.28314 48 55 0.14028 49 54 -0.17108 49 55 -0.29042 50 55 0.29261 19 Singlet-A 9.0677 136.73 0.0021 0.000 44 52 -0.20401 46 53 0.13408 47 54 0.10044 48 54 0.44584 48 55 0.20595 49 55 0.30449 50 55 -0.21240 20 Singlet-A 9.0771 136.59 0.0066 0.000 44 52 0.57378 49 55 0.20945 50 55 -0.27087 PT3240.700S Tue Apr 25 14:29:47 2023 -24.64885 -24.64540 -24.64020 -19.17620 -19.13720 -19.13525 -19.13365 -19.13103 -19.13009 -19.11791 -6.85813 -1.20001 -1.15803 -1.15325 -1.08083 -1.03043 -1.02455 -1.01931 -1.01644 -1.01440 -0.99976 -0.58136 -0.58008 -0.57189 -0.54586 -0.54319 -0.54120 -0.53785 -0.52842 -0.51937 -0.50287 -0.49616 -0.44681 -0.43174 -0.42415 -0.41916 -0.41705 -0.40957 -0.40703 -0.40268 -0.39348 -0.38851 -0.38344 -0.37136 -0.36480 -0.33961 -0.33662 -0.33166 -0.32999 -0.32592 -0.31880 -0.00607 0.01784 0.02543 0.02880 0.06161 0.06918 0.08426 0.09280 0.09794 0.10790 0.12834 0.13083 0.13396 0.14039 0.14449 0.15380 0.15689 0.15808 0.16221 0.17117 0.17816 0.18383 0.18777 0.19766 0.20513 0.21033 0.21604 0.21973 0.23109 0.24065 0.24318 0.25115 0.25364 0.25820 0.26084 0.26464 0.27054 0.27399 0.28097 0.28987 0.29055 0.29082 0.29852 0.30387 0.31499 0.32420 0.32861 0.33570 0.34500 0.35403 0.36795 0.38016 0.38877 0.39965 0.41938 0.43567 0.45258 0.47503 0.48331 0.49048 0.49988 0.50163 0.51207 0.52286 0.52923 0.53501 0.54352 0.54763 0.57991 0.58208 0.59209 0.60756 0.61567 0.62786 0.63822 0.65296 0.66639 0.68217 0.68808 0.76024 0.93035 0.94664 0.95054 0.95920 0.96893 0.97346 0.98716 0.99102 1.00114 1.00823 1.01150 1.02658 1.03734 1.04682 1.07018 1.07850 1.08778 1.10713 1.11354 1.11894 1.13612 1.14976 1.18593 1.20615 1.21695 1.23508 1.25367 1.26472 1.27644 1.30337 1.31214 1.33055 1.33326 1.34966 1.35802 1.36136 1.36715 1.37362 1.38422 1.39712 1.40476 1.41744 1.42239 1.43826 1.44859 1.46507 1.47409 1.47884 1.48898 1.51953 1.53450 1.53994 1.55789 1.58305 1.59201 1.60324 1.61803 1.63555 1.65243 1.66239 1.69778 1.70880 1.73305 1.75080 1.75780 1.78833 1.80179 1.83345 1.90417 1.93859 1.97645 2.00465 2.01923 2.02733 2.05079 2.07606 2.10662 2.11782 2.20936 2.22089 2.25866 2.27922 2.28359 2.29620 2.34699 2.37623 2.39055 2.42482 2.44062 2.49057 2.57072 2.58637 2.62691 2.65517 2.66538 2.69380 2.70624 2.71603 2.72032 2.75713 2.78233 2.81770 2.83754 2.87004 3.07892 3.08327 3.09128 3.10962 3.11264 3.12227 3.13574 3.14522 3.15506 3.16556 3.18434 3.19737 3.21417 3.27047 3.28997 3.30582 3.32013 3.32163 3.33526 3.36992 3.51099 3.52385 3.65773 3.68524 3.69761 3.72298 3.73245 3.78440 3.80279 3.81158 3.83409 3.83830 3.84768 3.86451 3.87465 3.88378 3.89452 3.90586 3.91130 3.91266 3.92414 3.95179 3.95618 3.97208 4.09619 4.21945 4.24361 4.36184 4.64541 4.66043 4.96191 4.99471 4.99889 5.00779 5.04367 5.07518 5.15180 5.31946 5.36391 5.37220 5.39122 5.40042 5.46049 5.55794 5.63074 5.63385 5.64684 5.65703 5.71114 5.73727 5.77067 6.32944 6.34549 6.35554 6.40883 6.43650 6.45713 6.54792 6.61242 6.67380 14.54492 49.86156 49.87634 49.88599 49.90285 49.92121 49.93212 49.97671 66.82664 66.84803 66.85822 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.717094 0.496664 0.562706 0.409675 -0.655959 0.318174 -0.808979 0.484302 0.313761 0.348345 -0.687082 0.309860 -0.758993 0.360190 0.399076 -0.756295 0.335214 0.441976 -0.686040 0.335782 0.323253 0.919105 -0.445801 -0.420023 -0.421817 -0.00000 -3.7656 1.5028 0.8772 4.1483 -51.8356 -83.8450 -68.0287 -6.6596 7.5925 -1.8700 16.0675 -15.9419 -0.1256 -6.6596 7.5925 -1.8700 4.7506 -40.1964 28.2264 -38.1321 1.3237 -11.3832 3.0038 0.7398 -23.0038 -4.7068 -1167.0581 -1258.8137 -408.3160 -134.6708 69.0327 9.8987 36.8948 17.4471 -44.9776 -436.4586 -443.7848 -237.7730 -8.1948 15.0887 -11.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0725989 RMSD=1.407e-09 PG=C01 [X(B1F3H14O7)] 0 0.357466134 1.6656445677 1.6172794602 0 1.2821184265 1.2345056691 1.5294748388 0 0.2782469019 2.4382087457 0.9404740566 0 2.1500170375 -0.5302277183 1.5484527385 0 0.3058144211 2.1568174353 -2.381802948 0 0.2013134789 1.2677230951 -1.9991957121 0 -1.1488265664 -0.315651378 0.9254618448 0 -0.3030285623 0.9394768899 1.3556576413 0 -0.4796912293 2.2825056143 -2.9295782737 0 -2.0026172787 -0.3921130437 1.3691883899 0 2.5651052092 0.362245862 1.4364427254 0 2.8894956924 0.3829612 0.5265186925 0 1.0659228029 -1.8572601676 1.8867443217 0 0.2427771502 -1.367871947 1.6973381986 0 1.0799163337 -2.5440547318 1.1888305299 0 0.1122792509 3.5613508216 -0.0676191639 0 0.8412440695 4.1921107487 -0.0052700141 0 0.1968157324 3.1338695504 -0.9557676127 0 0.7285962028 -3.641486544 -0.2646406776 0 -0.0782818534 -3.1586105422 -0.5127797279 0 0.4180378341 -4.5063288975 0.0313767425 0 -1.2270987249 -0.5911219014 -0.4994899201 0 -1.5040421318 -1.970125039 -0.7498542416 0 -2.2133381033 0.1820159266 -1.144570747 0 0.0473733622 -0.2915865702 -1.0612435657 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3575,1.6656,1.6173;1.2821,1.2345,1.5295;.2782,2.4382,.9405;2.15,-.5302,1.5485;.3058,2.1568,-2.3818;.2013,1.2677,-1.9992;-1.1488,-.3157,.9255;-.303,.9395,1.3557;-.4797,2.2825,-2.9296;-2.0026,-.3921,1.3692;2.5651,.3622,1.4364;2.8895,.383,.5265;1.0659,-1.8573,1.8867;.2428,-1.3679,1.6973;1.0799,-2.5441,1.1888;.1123,3.5614,-.0676;.8412,4.1921,-.0053;.1968,3.1339,-.9558;.7286,-3.6415,-.2646;-.0783,-3.1586,-.5128;.418,-4.5063,.0314;-1.2271,-.5911,-.4995;-1.504,-1.9701,-.7499;-2.2133,.182,-1.1446;.0474,-.2916,-1.0612; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 802.8334159273 25 25 25 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) -0.0254509164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023998 0.000000 1.030144 1.674390 0.000000 2.835460 1.966696 3.561569 0.000000 4.029464 4.135447 3.334286 5.105703 0.000000 3.641650 3.690631 3.165061 4.428982 0.973549 0.000000 2.583227 2.945728 3.101695 3.364005 4.378023 3.589370 0.000000 1.015883 1.621711 1.660258 2.866118 3.977590 3.408394 1.573464 0.000000 4.664254 4.907691 3.946647 5.905895 0.965854 1.535957 4.696754 4.494239 0.000000 3.141005 3.668933 3.660172 4.158796 5.088795 4.354122 0.965245 2.159147 5.286992 0.000000 2.570062 1.554203 3.128151 0.990633 4.785800 4.267436 3.809716 2.926758 5.658650 4.630083 0.000000 3.040758 2.077188 3.348734 1.557271 4.275548 3.793199 4.117677 3.345055 5.186935 5.024301 0.966240 0.000000 3.603523 3.119839 4.468435 1.746630 5.908560 5.060988 2.864566 3.158769 6.536325 3.439543 2.715976 3.192839 0.000000 3.036739 2.807272 3.880767 2.088391 5.391364 4.540093 1.907753 2.395518 5.937640 2.470138 2.907676 3.382507 0.976189 0.000000 4.292676 3.799269 5.052455 2.308667 5.953726 5.046296 3.162663 3.751714 6.533709 3.763694 3.273176 3.504377 0.979268 1.530617 0.000000 2.548078 3.055068 1.518303 4.848204 2.713967 2.999941 4.196158 3.012046 3.190092 4.708193 4.302654 4.262404 5.838691 5.237303 6.308008 0.000000 3.041338 3.361137 2.070645 5.140761 3.174431 3.596845 5.014635 3.706900 3.734038 5.567027 4.440506 4.357494 6.342325 5.845549 6.845346 0.965989 0.000000 2.966827 3.310875 2.021462 4.848889 1.732076 2.138052 4.153188 3.226126 2.253533 4.761878 4.360432 4.124948 5.809182 5.225587 6.133351 0.989290 1.561604 0.000000 5.643138 5.224992 6.214323 3.871392 6.187200 5.233264 4.000280 4.967378 6.607233 4.548335 4.721898 4.635903 2.815264 3.042155 1.854821 7.231841 7.838699 6.831244 0.000000 5.291547 5.031994 5.793397 4.015270 5.647526 4.677610 3.361104 4.509533 5.967226 3.859842 4.814914 4.736093 2.959803 2.862594 2.148157 6.737385 7.425375 6.314050 0.972520 0.000000 6.372756 5.995675 7.005184 4.594633 7.087563 6.124530 4.562481 5.650704 7.460660 4.957427 5.503374 5.500766 3.298440 3.557535 2.372404 8.074079 8.708806 7.706882 0.965414 1.535833 0.000000 3.476284 3.707531 3.676466 3.950024 3.666619 2.782945 1.453444 2.576473 3.836884 2.032976 4.363205 4.352916 3.543327 2.754983 3.462180 4.384458 5.234655 4.013886 3.631063 2.812820 4.279853 0.000000 4.720949 4.819511 5.046501 4.550568 4.792754 3.866879 2.381207 3.787004 4.887265 2.688688 5.174728 5.144834 3.683627 3.066405 3.280966 5.803031 6.635354 5.383872 2.830822 1.871228 3.276743 1.428646 0.000000 4.054381 4.525093 3.955479 5.176730 3.431722 2.782029 2.380314 3.236382 3.256354 2.587086 5.433934 5.373251 4.909284 4.063385 4.870498 4.241253 5.168108 3.815485 4.903919 4.014649 5.503414 1.409447 2.300133 0.000000 3.331876 3.250442 3.392928 3.359847 2.793806 1.826170 2.319153 2.734906 3.224038 3.181127 3.606232 3.324705 3.489901 2.967549 3.347027 3.979526 4.674276 3.430336 3.510053 2.921717 4.369813 1.424629 2.306804 2.311289 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.454,1.5361,1.07;-1.0525,2.095,.3118;-2.3129,1.077,.7342;.6851,2.5693,-.478;-2.502,-1.2423,-1.6538;-1.5666,-1.1293,-1.4089;.4311,-.1945,1.4229;-.7627,.819,1.2698;-2.6925,-2.1719,-1.4741;.5811,-.5002,2.3261;-.2199,2.8662,-.7502;-.373,2.4653,-1.6159;2.0615,1.915,.3753;1.5619,1.2404,.8736;2.6431,1.3778,-.2011;-3.5643,.3566,.2648;-4.1901,.9751,-.1338;-3.2672,-.2398,-.4665;3.53,.0178,-1.0978;3.0283,-.6867,-.653;4.4321,-.0741,-.7665;.5045,-1.2671,.4449;1.8383,-1.7613,.3116;-.3379,-2.3499,.7682;.1112,-.7243,-.8122; 0.7817297 0.5416902 0.4081426 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= 555 RedAO= T EigKep= 5.88D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 614 614 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077961224404 -860.113158655277 -0.035197430873 -860.113320155825 -0.000161500548 -860.113477021879 -0.000156866055 -860.113485766782 -0.000008744903 -860.113486657115 -0.000000890333 -860.113486680297 -0.000000023182 -860.113486690252 -0.000000009955 -860.113486690254 -0.000000000002 -860.113486690303 -0.000000000050 -860.113486690 10 8.571558898712e+02 -3.645406411255e+03 1.125317924898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1471S Tue Apr 25 14:32:51 2023 -24.64684 -24.64357 -24.63824 -19.17557 -19.13694 -19.13500 -19.13332 -19.12977 -19.12910 -19.11769 -6.84794 -1.19622 -1.15504 -1.15017 -1.07974 -1.02928 -1.02336 -1.01791 -1.01453 -1.01295 -0.99846 -0.57894 -0.57801 -0.57068 -0.54458 -0.54136 -0.53990 -0.53628 -0.52650 -0.51751 -0.49999 -0.49326 -0.44589 -0.43096 -0.42325 -0.41892 -0.41624 -0.40937 -0.40686 -0.40227 -0.39315 -0.38784 -0.38295 -0.37051 -0.36372 -0.33976 -0.33672 -0.33179 -0.32960 -0.32602 -0.31893 -0.00654 0.01715 0.02479 0.02778 0.05970 0.06725 0.08234 0.09056 0.09581 0.10622 0.12575 0.12925 0.13186 0.13755 0.14078 0.15074 0.15381 0.15507 0.16056 0.16878 0.17534 0.18044 0.18524 0.19283 0.19986 0.20743 0.21250 0.21632 0.22183 0.23305 0.23865 0.24190 0.24616 0.24757 0.25439 0.25752 0.26362 0.26784 0.27398 0.27578 0.28355 0.28610 0.29140 0.29773 0.30355 0.31189 0.31434 0.32325 0.33697 0.34375 0.35521 0.37599 0.37741 0.38159 0.40184 0.41218 0.41955 0.43504 0.45070 0.45655 0.46535 0.47589 0.48244 0.48844 0.49146 0.50142 0.50888 0.51352 0.52509 0.53561 0.54588 0.54977 0.55558 0.56012 0.57379 0.58663 0.59200 0.59968 0.60682 0.61505 0.62740 0.63579 0.65501 0.66221 0.67297 0.67883 0.69110 0.70804 0.71709 0.73131 0.74501 0.75100 0.75720 0.76421 0.77767 0.79839 0.80577 0.81508 0.82573 0.83428 0.83538 0.84227 0.86005 0.88393 0.89055 0.90052 0.90669 0.91989 0.92454 0.92972 0.93797 0.95274 0.96583 0.97317 0.97761 0.98506 1.00551 1.00808 1.01887 1.02528 1.03203 1.04078 1.04421 1.06000 1.07219 1.07260 1.07826 1.08280 1.08675 1.09806 1.10836 1.11661 1.12629 1.12774 1.13623 1.14545 1.15109 1.16633 1.16807 1.17803 1.18360 1.19933 1.21595 1.22677 1.23719 1.24222 1.25556 1.25662 1.28062 1.28943 1.29491 1.30694 1.31621 1.32521 1.34400 1.35466 1.35970 1.36872 1.37583 1.38255 1.39385 1.39838 1.40313 1.41347 1.42775 1.43376 1.44597 1.45405 1.46111 1.46712 1.47181 1.49483 1.49886 1.50631 1.51804 1.54662 1.54993 1.56819 1.57585 1.57880 1.59653 1.61483 1.61675 1.63348 1.63750 1.64613 1.66185 1.67444 1.68687 1.70795 1.71981 1.72261 1.73721 1.74430 1.77660 1.79273 1.80630 1.83420 1.84374 1.86172 1.90146 1.92069 1.92467 1.95176 1.97208 1.99186 2.00892 2.04512 2.08402 2.14313 2.15814 2.19620 2.23150 2.23601 2.24847 2.28188 2.29592 2.31431 2.32566 2.34329 2.39841 2.46261 2.52247 2.56620 2.61641 2.67834 2.69040 2.71200 2.72449 2.73910 2.76946 2.77764 2.78746 2.80080 2.80955 2.82983 2.84197 2.85692 2.87933 2.93341 2.95199 2.98532 3.03763 3.06402 3.12580 3.14557 3.16145 3.17191 3.19341 3.21824 3.23285 3.25837 3.28188 3.29201 3.29688 3.30007 3.32012 3.33659 3.34677 3.35765 3.37693 3.39601 3.40446 3.43313 3.44125 3.45449 3.46124 3.47556 3.48097 3.49534 3.50883 3.52546 3.54344 3.55132 3.57655 3.59075 3.61320 3.64267 3.66465 3.74890 3.76379 3.78272 3.80630 3.82512 3.90094 3.96102 3.99390 4.01479 4.02696 4.03363 4.05211 4.06921 4.08791 4.10342 4.13223 4.14340 4.16452 4.18966 4.20129 4.21519 4.22767 4.28335 4.29668 4.30974 4.32479 4.35690 4.36678 4.38667 4.44053 4.61578 4.62885 4.63575 4.64657 4.66399 4.66850 4.67758 4.68434 4.69346 4.70420 4.72370 4.73896 4.75089 4.76626 4.78815 4.82091 4.84532 4.85279 4.87781 4.87935 4.89779 4.90673 4.92288 4.93031 4.94769 4.96037 4.96923 4.99557 5.01412 5.03222 5.03826 5.04705 5.05680 5.08169 5.08769 5.11407 5.13615 5.14024 5.16214 5.16672 5.18232 5.18942 5.19417 5.23145 5.24912 5.28125 5.28756 5.29353 5.30081 5.31409 5.32033 5.34048 5.34751 5.37637 5.38267 5.39166 5.40025 5.42055 5.44259 5.44991 5.46159 5.46704 5.47759 5.49134 5.50802 5.53303 5.55120 5.55879 5.58961 5.59545 5.60078 5.60513 5.61424 5.62960 5.64672 5.65502 5.69853 5.71330 5.71909 5.75159 5.75829 5.78756 5.80971 5.83504 5.86901 5.88595 5.92946 5.94890 5.96623 6.10954 6.43330 6.45096 6.50152 6.50735 6.55582 6.59937 6.65249 6.65338 6.65824 6.67787 6.70690 6.71427 6.73724 6.74002 6.77945 6.79928 6.82839 6.86119 6.87635 6.92518 6.94278 6.95242 6.96311 6.97790 6.98334 6.99536 7.03053 7.03859 7.04533 7.06208 7.08945 7.10433 7.11479 7.14825 7.16177 7.24706 7.34212 7.37020 7.39489 7.42566 7.46149 7.65257 8.05001 8.08011 14.35218 14.36976 14.37477 14.37588 14.38674 14.39110 14.40405 14.40731 14.41038 14.41965 14.42565 14.43706 14.44234 14.45038 14.45682 14.46463 14.47821 14.48007 14.50840 14.53461 14.59181 14.66853 14.67186 14.67293 14.68218 14.68580 14.68765 14.84567 14.90063 14.99549 15.03787 15.04541 15.07589 15.08016 15.09242 16.01857 19.34007 19.35594 19.36553 19.36691 19.39411 19.40118 19.41541 19.42982 19.46795 19.47246 19.51949 19.54479 19.58257 19.62122 19.63379 49.98997 50.00395 50.02655 50.03334 50.04915 50.06074 50.18036 66.99561 67.06046 67.07001 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.918856 0.632085 0.660129 0.512647 -0.723690 0.384116 -1.017438 0.613749 0.295234 0.321020 -0.810328 0.283159 -0.837916 0.397625 0.419399 -0.838142 0.307280 0.525884 -0.714719 0.392495 0.292784 1.174272 -0.460542 -0.484657 -0.405591 -0.00000 -3.8661 1.8000 0.8537 4.3492 -51.3751 -82.6502 -67.2902 -6.3956 7.1959 -1.7977 15.7301 -15.5450 -0.1850 -6.3956 7.1959 -1.7977 2.2521 -36.1486 27.2862 -37.5414 2.5877 -11.6914 2.4530 1.0256 -22.2163 -5.0196 -1165.3142 -1240.0301 -404.3700 -128.3894 64.3124 9.5020 36.1544 17.0884 -43.9442 -433.4772 -436.4559 -237.0479 -8.1109 15.4751 -11.2149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF86water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1134867 RMSD=2.593e-09 Dipole=0.2897056,1.6056333,0.5156404 Quadrupole=-4.3900776,11.0155153,-6.6254376,6.4867202,-6.7135428,-2.9657454 PG=C01 [X(B1F3H14O7)] 0 0.357466134 1.6656445677 1.6172794602 0 1.2821184265 1.2345056691 1.5294748388 0 0.2782469019 2.4382087457 0.9404740566 0 2.1500170375 -0.5302277183 1.5484527385 0 0.3058144211 2.1568174353 -2.381802948 0 0.2013134789 1.2677230951 -1.9991957121 0 -1.1488265664 -0.315651378 0.9254618448 0 -0.3030285623 0.9394768899 1.3556576413 0 -0.4796912293 2.2825056143 -2.9295782737 0 -2.0026172787 -0.3921130437 1.3691883899 0 2.5651052092 0.362245862 1.4364427254 0 2.8894956924 0.3829612 0.5265186925 0 1.0659228029 -1.8572601676 1.8867443217 0 0.2427771502 -1.367871947 1.6973381986 0 1.0799163337 -2.5440547318 1.1888305299 0 0.1122792509 3.5613508216 -0.0676191639 0 0.8412440695 4.1921107487 -0.0052700141 0 0.1968157324 3.1338695504 -0.9557676127 0 0.7285962028 -3.641486544 -0.2646406776 0 -0.0782818534 -3.1586105422 -0.5127797279 0 0.4180378341 -4.5063288975 0.0313767425 0 -1.2270987249 -0.5911219014 -0.4994899201 0 -1.5040421318 -1.970125039 -0.7498542416 0 -2.2133381033 0.1820159266 -1.144570747 0 0.0473733622 -0.2915865702 -1.0612435657