Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF140 gas 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 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:1.0953,1.8459,-.824;1.4549,1.825,.1421;1.7079,1.279,-1.4432;1.9837,.7792,1.7901;-.4095,2.1678,2.9009;-.9958,1.475,2.5558;-1.0403,.5588,-.6541;.1785,1.3739,-.794;-.8598,2.9967,2.7288;-1.8502,.8671,-1.0659;1.8471,1.7081,1.5821;1.0577,1.9643,2.1252;-.8511,-2.8375,-2.2041;-1.3918,-2.3506,-1.5678;-.9604,-3.7609,-1.9697;2.434,.3324,-2.2835;3.3926,.3474,-2.2564;2.1399,-.5896,-2.017;1.5929,-1.9424,-1.378;.7899,-2.2871,-1.824;1.2776,-1.7332,-.4919;-1.2735,-.3558,.466;-2.0564,-1.4384,.053;-.0186,-.8029,.9088;-1.9332,.299,1.5265; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071827/Gau-12715.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071827/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF140/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF140 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.031 1.0393 1.0316 1.4971 1.4593 0.9617 0.971 0.9589 1.6721 1.8224 1.4729 0.9595 1.4648 0.9918 0.9665 0.959 1.7721 0.9591 1.0038 1.593 0.9811 0.9635 1.3984 1.4038 1.4102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 109.9751 105.8717 106.9529 105.631 106.1477 115.7173 118.6816 123.3602 113.2307 108.7016 107.3386 104.133 105.0974 102.7329 110.6203 118.0872 107.2884 107.4416 113.3958 107.2687 103.1015 164.6941 110.2837 107.3249 111.0772 110.3034 108.6407 109.2041 118.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 18 2 3 6 8 12 18 11 16 25 7 11 19 11 16 25 7 11 19 19 13 1 5 7 4 19 13 1 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.5188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0748 166.7563 178.0206 170.9024 171.2249 185.8949 181.2026 183.3229 187.3011 184.8597 177.218 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 6 134.9316 -20.0513 -109.8525 95.1646 -48.3182 -159.0994 65.5437 -45.2375 -46.6524 73.9858 -159.0795 -38.4413 58.4597 -53.981 -56.5997 -169.0404 116.0193 -3.6409 -149.2109 -29.0254 90.2823 55.5695 175.755 -64.9373 -110.2075 26.1796 -85.5564 89.7748 -21.8241 -144.555 103.8461 -117.7254 -2.0812 -73.8756 164.6509 44.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 805.2629480587 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= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 82 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00151 0.00182 0.00225 0.00270 0.00448 0.00599 0.00650 0.00818 0.00886 0.00977 0.01205 0.01448 0.01660 0.01987 0.02071 0.02401 0.02534 0.03106 0.03227 0.03315 0.03416 0.04042 0.04225 0.04649 0.05130 0.05552 0.06283 0.06363 0.07258 0.07591 0.08021 0.08468 0.09118 0.09184 0.09549 0.10440 0.10855 0.11649 0.12016 0.12819 0.13253 0.13856 0.14876 0.16260 0.19851 0.22266 0.24888 0.27941 0.30300 0.33358 0.38701 0.39351 0.41075 0.42837 0.43450 0.44214 0.48239 0.48304 0.52092 0.52885 0.54962 0.55181 0.55557 0.55662 0.55833 0.56088 0.58819 4.28724 -3.28206566e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.95006 1.94158 1.93998 2.86937 2.85409 1.83073 1.84109 1.81652 3.32856 3.40443 2.85161 1.81586 2.75778 1.86104 1.83797 1.81717 3.43175 1.81615 1.89303 3.07611 1.85195 1.83101 2.66203 2.70360 2.67460 1.91125 1.81563 1.87385 1.86332 1.82605 2.22038 2.12716 2.13088 1.97213 1.78813 1.90431 1.80546 1.85033 1.78462 2.13665 2.16229 1.90402 1.88922 2.01909 1.87211 1.80430 2.81376 1.94072 1.86232 1.94545 1.91369 1.90276 1.89806 2.14219 3.02142 2.98828 2.88759 3.04925 2.82048 2.97132 3.29624 3.15417 3.00149 3.30126 3.26933 3.07185 2.29029 -0.47003 -2.01229 1.51058 -1.08753 -2.95994 0.86278 -1.00964 -1.03929 1.20495 -2.96089 -0.71665 1.23403 -0.57866 -2.93909 1.53140 -2.74609 -0.39521 -2.46631 -0.38015 1.68973 1.01377 3.09993 -1.11337 -2.03069 0.02138 -2.04142 1.63122 -0.33351 -2.29156 2.02690 -1.78934 0.25146 -1.02120 3.11303 1.02718 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00002 0.00001 -0.00015 -0.00009 -0.00001 0.00001 -0.00001 -0.00022 -0.00025 -0.00011 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00012 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00008 -0.00003 -0.00004 0.00002 -0.00022 0.00002 0.00013 -0.00000 -0.00008 0.00011 0.00004 -0.00000 -0.00000 -0.00007 0.00029 -0.00023 0.00011 -0.00004 0.00013 -0.00021 -0.00003 -0.00008 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00015 0.00028 -0.00005 0.00009 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 -0.00005 0.00004 0.00002 -0.00010 -0.00009 -0.00021 0.00019 0.00015 0.00010 0.00005 0.00044 0.00025 0.00049 0.00030 -0.00011 -0.00025 -0.00032 -0.00046 0.00018 0.00005 0.00001 0.00003 0.00000 -0.00016 -0.00014 -0.00017 -0.00009 0.00076 0.00065 -0.00025 -0.00014 -0.00055 -0.00044 -0.00051 -0.00072 0.00003 0.00004 0.00002 0.00004 0.00003 0.00000 -0.00011 -0.00004 0.00000 -0.00000 0.00000 0.00007 -0.00012 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00006 0.00023 0.00000 -0.00006 0.00005 0.00006 0.00010 0.00001 -0.00000 -0.00010 0.00008 -0.00014 0.00002 -0.00002 0.00001 -0.00006 0.00007 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 0.00015 -0.00009 0.00000 0.00004 -0.00004 0.00007 -0.00003 -0.00012 0.00003 0.00002 0.00003 -0.00002 -0.00005 -0.00006 -0.00003 -0.00004 0.00019 0.00011 0.00025 0.00017 0.00000 -0.00010 0.00001 -0.00010 -0.00014 -0.00021 0.00012 0.00005 -0.00044 -0.00007 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00009 -0.00002 0.00003 0.00013 0.00006 -0.00004 -0.00010 -0.00004 -0.00005 0.00007 0.00005 0.00009 0.00007 0.00005 0.00002 -0.00027 -0.00012 -0.00000 0.00001 -0.00000 -0.00015 -0.00037 -0.00006 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00020 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00006 -0.00004 -0.00003 0.00003 -0.00016 0.00025 0.00013 -0.00006 -0.00003 0.00017 0.00014 0.00001 -0.00001 -0.00017 0.00037 -0.00037 0.00013 -0.00006 0.00014 -0.00027 0.00005 -0.00007 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00009 0.00006 0.00028 -0.00001 0.00004 0.00001 -0.00007 -0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00016 -0.00012 -0.00026 0.00038 0.00026 0.00035 0.00022 0.00044 0.00015 0.00049 0.00020 -0.00025 -0.00046 -0.00020 -0.00041 -0.00026 -0.00002 0.00003 0.00004 0.00003 -0.00013 -0.00012 -0.00013 0.00000 0.00075 0.00068 -0.00012 -0.00008 -0.00059 -0.00054 -0.00055 -0.00077 0.00011 0.00009 0.00011 1.95014 1.94163 1.94000 2.86910 2.85396 1.83072 1.84110 1.81652 3.32840 3.40406 2.85154 1.81586 2.75777 1.86106 1.83797 1.81717 3.43195 1.81616 1.89304 3.07613 1.85194 1.83102 2.66200 2.70362 2.67463 1.91119 1.81558 1.87383 1.86335 1.82588 2.22064 2.12729 2.13082 1.97210 1.78829 1.90444 1.80547 1.85033 1.78445 2.13702 2.16192 1.90415 1.88916 2.01923 1.87184 1.80434 2.81369 1.94074 1.86233 1.94545 1.91369 1.90275 1.89804 2.14217 3.02151 2.98834 2.88787 3.04925 2.82052 2.97132 3.29617 3.15409 3.00150 3.30126 3.26931 3.07188 2.29026 -0.47019 -2.01241 1.51032 -1.08715 -2.95969 0.86312 -1.00942 -1.03886 1.20510 -2.96040 -0.71645 1.23378 -0.57912 -2.93929 1.53099 -2.74635 -0.39524 -2.46628 -0.38011 1.68976 1.01364 3.09981 -1.11351 -2.03069 0.02212 -2.04074 1.63111 -0.33359 -2.29214 2.02635 -1.78989 0.25068 -1.02109 3.11312 1.02729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001363 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.587178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0319 1.0274 1.0266 1.5184 1.5103 0.9688 0.9743 0.9613 1.7614 1.8015 1.509 0.9609 1.4594 0.9848 0.9726 0.9616 1.816 0.9611 1.0017 1.6278 0.98 0.9689 1.4087 1.4307 1.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 109.5068 104.0277 107.3639 106.7603 104.6248 127.2187 121.8774 122.0904 112.9949 102.4522 109.1087 103.4453 106.0162 102.2513 122.4211 123.8901 109.0925 108.2443 115.6853 107.2639 103.3785 161.2166 111.195 106.7033 111.4663 109.6463 109.0202 108.7506 122.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 5 16 1 1 5 1 5 2 3 6 8 12 18 2 3 6 8 12 11 16 25 7 11 19 11 16 25 7 11 19 13 1 5 7 4 19 13 1 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.216 165.4466 174.7093 161.6015 170.2439 188.8606 180.7204 171.9728 189.1482 187.3191 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 131.2239 -26.9306 -115.2958 86.5497 -62.3108 -169.5922 49.4334 -57.848 -59.5471 69.0386 -169.6467 -41.0609 70.7047 -33.155 -168.3973 87.743 -157.3395 -22.6439 -141.3094 -21.7811 96.8145 58.0845 177.6128 -63.7917 -116.3498 1.2249 -116.9645 93.4623 -19.1087 -131.2965 116.1325 -102.5217 14.4074 -58.5105 178.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252176756 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:1.0953,1.8459,-.824;1.4549,1.825,.1421;1.7079,1.279,-1.4432;1.9837,.7792,1.7901;-.4095,2.1678,2.9009;-.9958,1.475,2.5558;-1.0403,.5588,-.6541;.1785,1.3739,-.794;-.8598,2.9967,2.7288;-1.8502,.8671,-1.0659;1.8471,1.7081,1.5821;1.0577,1.9643,2.1252;-.8511,-2.8374,-2.2041;-1.3918,-2.3506,-1.5678;-.9604,-3.7609,-1.9697;2.434,.3324,-2.2835;3.3926,.3474,-2.2564;2.1399,-.5896,-2.0171;1.5929,-1.9424,-1.378;.7899,-2.2871,-1.824;1.2776,-1.7332,-.4919;-1.2735,-.3557,.466;-2.0564,-1.4384,.0531;-.0186,-.8029,.9088;-1.9332,.2991,1.5265; 0.000000 1.031022 0.000000 1.039266 1.695629 0.000000 2.959825 2.022217 3.283284 0.000000 4.030263 3.347357 4.913722 2.981551 0.000000 3.991657 3.457547 4.831195 3.154055 0.970987 0.000000 2.499239 2.909147 2.948552 3.894551 3.952835 3.338400 0.000000 1.031636 1.645921 1.664209 3.207849 3.824745 3.551136 1.472851 0.000000 4.215276 3.663525 5.191190 3.726076 0.958871 1.537523 4.173672 4.015152 0.000000 3.113320 3.647014 3.601734 4.781618 4.416234 3.770456 0.959494 2.108653 4.462681 0.000000 2.524615 1.497106 3.058784 0.961657 2.653811 3.014046 3.828685 2.922714 3.209693 4.624912 0.000000 2.951815 2.027323 3.691320 1.540860 1.672073 2.154465 3.755207 3.105414 2.259803 4.454562 0.991811 0.000000 5.256136 5.706191 4.906413 6.088513 7.162954 6.424488 3.738009 4.558893 7.639995 4.002171 6.502156 6.741129 0.000000 4.934499 5.335051 4.774678 5.697816 6.430372 5.638763 3.069688 4.115337 6.880147 3.288722 6.073346 6.185165 0.966513 0.000000 6.080749 6.441770 5.726998 6.589185 7.692604 6.920714 4.516367 5.389412 8.231100 4.798709 7.099908 7.322535 0.959021 1.528632 0.000000 2.492624 3.011666 1.459282 4.122717 6.191349 6.040555 3.844094 2.896682 6.562806 4.485910 4.144950 4.898404 4.565776 4.727281 5.326918 0.000000 3.094276 3.419102 2.089769 4.306393 6.660854 6.609544 4.718274 3.677278 7.067685 5.401323 4.355930 5.221495 5.306147 5.535639 5.992458 0.959056 0.000000 2.906267 3.310812 2.001929 4.048756 6.187824 5.916606 3.645575 3.032875 6.661995 4.352941 4.280140 4.985173 3.746209 3.971854 4.435280 1.003786 1.582553 0.000000 3.860826 4.064890 3.224153 4.194889 6.261986 5.818477 3.703206 3.652312 6.875722 4.454866 4.706783 5.274604 2.730651 3.018369 3.190039 2.588870 3.042027 1.593026 0.000000 4.263272 4.606264 3.702063 4.887718 6.603795 6.043617 3.580211 3.851996 7.167151 4.182649 5.355557 5.808873 1.772082 2.197594 2.292816 3.126678 3.728502 2.177467 0.981058 0.000000 3.599092 3.618584 3.188018 3.466730 5.438298 4.974862 3.263812 3.309581 6.108402 4.107889 4.058151 4.535299 2.946622 2.943551 3.362249 2.968794 3.451848 2.092218 0.963516 1.522950 0.000000 3.481738 3.507807 3.899515 3.694695 3.611549 2.792097 1.464764 2.586021 4.065685 2.043248 3.904268 3.683727 3.669671 2.851272 4.198351 4.666799 5.447732 4.227477 3.759502 3.637616 3.053382 0.000000 4.635609 4.794459 4.877807 4.925222 4.881266 3.984483 2.349747 3.690656 5.316085 2.570947 5.241748 5.056632 2.916276 1.975105 3.269124 5.362746 6.181733 4.755507 3.952112 3.513616 3.391141 1.398419 0.000000 3.355545 3.108908 3.584299 2.699909 3.598130 2.975975 2.311011 2.770722 4.296140 3.169095 3.199984 3.208707 3.810760 3.227073 4.233483 4.182727 4.793509 3.642150 3.020716 3.213231 2.123100 1.403782 2.299677 0.000000 4.133902 3.965384 4.799669 3.955045 2.775390 1.822357 2.370593 3.316490 3.142425 2.655182 4.034744 3.475182 4.992520 4.109520 5.445467 5.795657 6.532672 5.471418 5.088539 5.032853 4.302698 1.410154 2.281388 2.293779 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:.623,1.9021,1.1277;1.2824,1.9298,.3356;-.2587,2.3897,.8728;1.7209,1.5029,-1.5918;3.6515,-.3531,-.2812;2.9692,-1.0397,-.2044;.019,-.5189,1.2688;.3877,.907,1.2644;4.1277,-.3679,.5509;-.0091,-.9847,2.1072;2.217,1.8116,-.828;2.8434,1.0686,-.6297;-3.4457,-1.2542,.0738;-2.6117,-1.7156,.2342;-3.9011,-1.7827,-.5842;-1.5692,2.8893,.4697;-1.6089,3.7233,-.0021;-1.9868,2.191,-.1181;-2.4114,.9943,-1.0801;-2.9125,.2857,-.6225;-1.6031,.5476,-1.3549;.2205,-1.4066,.1212;-.7639,-2.3995,.0976;.1435,-.6167,-1.0368;1.4855,-2.0272,.176; 0.7627643 0.5820738 0.3884177 -24.64736 -24.64211 -24.64004 -19.18214 -19.15503 -19.15445 -19.15222 -19.14519 -19.13934 -19.13574 -6.85587 -1.20242 -1.15910 -1.15497 -1.09293 -1.05385 -1.04805 -1.03901 -1.03599 -1.02432 -1.02037 -0.59825 -0.59178 -0.58628 -0.57014 -0.56757 -0.56445 -0.55719 -0.54593 -0.53053 -0.50500 -0.50351 -0.46976 -0.44712 -0.44073 -0.42527 -0.42291 -0.41680 -0.41206 -0.40701 -0.40103 -0.38839 -0.38599 -0.37038 -0.36759 -0.35589 -0.35440 -0.34325 -0.33827 -0.33572 -0.33286 -0.02206 0.00217 0.00818 0.02115 0.04082 0.05248 0.07094 0.08606 0.09683 0.09788 0.10343 0.11380 0.12056 0.12948 0.13413 0.13879 0.14496 0.15195 0.15568 0.16296 0.16831 0.17222 0.17781 0.18537 0.19439 0.20029 0.20962 0.21612 0.21771 0.22197 0.23446 0.23835 0.24902 0.25151 0.25740 0.26999 0.27242 0.27700 0.28144 0.28636 0.28832 0.29118 0.30202 0.30856 0.31491 0.31884 0.33587 0.34144 0.34315 0.36170 0.37435 0.37640 0.38420 0.39692 0.41186 0.41866 0.44683 0.45467 0.46035 0.47571 0.48059 0.49611 0.50438 0.50927 0.52342 0.53086 0.54339 0.55709 0.57141 0.57385 0.57946 0.58993 0.59831 0.61176 0.62178 0.63982 0.64238 0.65609 0.69242 0.77818 0.90158 0.92368 0.92934 0.94788 0.94958 0.95684 0.96971 0.97358 0.98122 0.99910 1.00521 1.00804 1.02161 1.02983 1.05111 1.05898 1.06893 1.08345 1.08424 1.09248 1.10410 1.12989 1.17287 1.20462 1.22315 1.23144 1.24884 1.25912 1.27353 1.29109 1.29222 1.30997 1.32370 1.34184 1.34864 1.35968 1.36325 1.37565 1.38262 1.38827 1.40510 1.41236 1.41674 1.42530 1.44542 1.45551 1.46365 1.47805 1.49223 1.51373 1.52202 1.52711 1.53782 1.57647 1.58378 1.60374 1.61219 1.62256 1.62928 1.66538 1.68306 1.69288 1.71119 1.74849 1.75146 1.78982 1.81208 1.85999 1.88760 1.93225 1.99241 1.99689 2.00224 2.01965 2.04477 2.07576 2.10171 2.12052 2.17095 2.20180 2.23932 2.25175 2.27031 2.27985 2.31032 2.32985 2.35506 2.37337 2.38844 2.47659 2.50305 2.53011 2.54659 2.59391 2.60938 2.63051 2.67584 2.68332 2.70830 2.72458 2.76779 2.77122 2.83086 2.87013 3.07277 3.07750 3.08930 3.10443 3.11068 3.12879 3.13833 3.14365 3.14756 3.15881 3.18450 3.21180 3.22883 3.27943 3.29046 3.29822 3.30809 3.31413 3.31875 3.34947 3.50130 3.56477 3.63707 3.66301 3.68396 3.70499 3.74598 3.78396 3.80298 3.81194 3.81777 3.83866 3.84714 3.85074 3.86724 3.87478 3.88664 3.89185 3.89582 3.91179 3.91437 3.93487 3.96605 3.97859 4.10356 4.24455 4.27446 4.38081 4.65549 4.67093 4.93719 4.95921 4.97602 4.97888 4.98997 5.05724 5.12593 5.24814 5.30958 5.36862 5.37611 5.40006 5.44176 5.55482 5.61904 5.62005 5.64369 5.65377 5.67683 5.78795 5.82151 6.32356 6.33838 6.40098 6.41826 6.42960 6.45592 6.50043 6.61890 6.68149 14.57372 49.84883 49.86268 49.87350 49.88349 49.92015 49.92482 49.94212 66.83318 66.85610 66.86762 1-A. 0.1800 2.1420 0.7648 2.2816 -66.0065 -67.2445 -64.7572 2.2513 9.3397 -4.0625 -0.0038 -1.2418 1.2456 2.2513 9.3397 -4.0625 11.8958 40.3531 5.6097 -32.7815 -30.8884 8.0449 8.6937 -14.0015 -11.6058 -8.2378 -1610.3498 -1068.0513 -271.2957 62.1145 197.5194 -57.0633 -22.5061 -10.4704 -27.7748 -465.8630 -351.3053 -258.0616 35.1413 34.6468 14.7274 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; 0.000000 1.031929 0.000000 1.027440 1.681839 0.000000 2.850078 1.969378 3.194940 0.000000 4.059193 3.392967 4.945987 2.944105 0.000000 4.043012 3.508836 4.880707 2.962810 0.974260 0.000000 2.525374 2.868083 2.987934 3.422753 3.848805 3.246334 0.000000 1.026594 1.622449 1.655022 2.942296 3.831740 3.585877 1.509005 0.000000 5.005417 4.293858 5.879435 3.622156 0.961263 1.553491 4.722773 4.789278 0.000000 3.185494 3.635536 3.699399 4.304528 4.220215 3.570485 0.960911 2.175309 5.044128 0.000000 2.538927 1.518404 3.047600 0.968779 2.708657 2.998385 3.652374 2.864775 3.427838 4.462926 0.000000 2.995024 2.062634 3.715469 1.533648 1.761397 2.217717 3.691124 3.130949 2.464710 4.372180 0.984819 0.000000 5.320313 5.720302 4.975183 5.689237 7.207410 6.469846 3.833001 4.632682 7.960097 4.112525 6.348627 6.747806 0.000000 5.030839 5.356179 4.869068 5.220024 6.451361 5.659840 3.199635 4.230719 7.167265 3.438759 5.889419 6.169758 0.972610 0.000000 6.255618 6.607577 5.903652 6.412564 7.920403 7.140977 4.687658 5.562369 8.619559 4.921865 7.134982 7.518948 0.961605 1.544911 0.000000 2.530533 3.042706 1.510319 4.080862 6.278799 6.133945 3.916886 2.926595 7.190460 4.624238 4.150450 4.955778 4.602134 4.790384 5.460693 0.000000 3.203538 3.574106 2.196232 4.525185 6.892473 6.835191 4.839450 3.766969 7.775854 5.567745 4.542275 5.426049 5.340248 5.606296 6.140491 0.961063 0.000000 2.965670 3.342953 2.067443 3.933272 6.298299 6.034942 3.754029 3.101499 7.180418 4.514619 4.235025 5.036698 3.802465 4.042015 4.610523 1.001748 1.590582 0.000000 3.929081 4.089228 3.296814 3.957761 6.370911 5.929776 3.799117 3.733606 7.164732 4.576165 4.585725 5.297199 2.761904 3.017773 3.407969 2.619089 3.114416 1.627809 0.000000 4.380400 4.670042 3.816070 4.609734 6.737070 6.181090 3.746600 3.989974 7.532030 4.376939 5.256097 5.866338 1.816003 2.234599 2.468813 3.179398 3.781165 2.234512 0.980008 0.000000 3.651390 3.627939 3.240558 3.173274 5.541132 5.078143 3.314189 3.372754 6.294101 4.162116 3.904234 4.541771 2.951195 2.895562 3.600206 2.995011 3.565356 2.127146 0.968931 1.529270 0.000000 3.457031 3.415234 3.840837 3.073847 3.621335 2.829598 1.459352 2.597430 4.342037 2.036831 3.623169 3.598178 3.645374 2.836167 4.327575 4.596501 5.449549 4.171406 3.672757 3.621039 2.929782 0.000000 4.602556 4.697054 4.800018 4.293564 4.904438 4.027376 2.366559 3.695309 5.528732 2.602604 4.949533 4.975239 2.781672 1.831889 3.266174 5.238557 6.104498 4.633088 3.767950 3.379816 3.174628 1.408685 0.000000 3.236502 2.935408 3.409172 2.063881 3.742217 3.182404 2.318779 2.720175 4.450985 3.182226 2.852727 3.126048 3.811036 3.231669 4.478176 3.982982 4.688789 3.462225 2.858443 3.141849 1.945183 1.430683 2.320871 0.000000 4.173128 3.917252 4.792340 3.319751 2.749298 1.801546 2.375844 3.389930 3.278267 2.650161 3.754583 3.364691 4.938174 4.050422 5.521431 5.770968 6.586474 5.439181 4.984572 4.996394 4.152384 1.415340 2.299375 2.313406 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:.567,1.9948,1.1145;1.2037,1.9785,.3026;-.3273,2.4201,.8407;1.4781,1.068,-1.4219;3.7368,-.2482,-.0678;3.0854,-.9685,.009;.1572,-.4881,1.3256;.3875,1.0031,1.31;4.5283,-.6305,-.4569;.2171,-1.0024,2.1351;2.042,1.6817,-.9281;2.812,1.1258,-.6673;-3.3636,-1.4629,.1655;-2.4941,-1.8955,.2176;-3.9598,-2.1111,-.2205;-1.7163,2.8274,.4094;-1.9272,3.6784,.0157;-2.1029,2.1087,-.1715;-2.4587,.8195,-1.0995;-2.9649,.1055,-.6586;-1.6207,.3909,-1.3296;.278,-1.3039,.1216;-.7134,-2.3038,.0823;.1146,-.4205,-.9918;1.5522,-1.914,.0351; 0.7951235 0.5767096 0.3945148 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= 1.64D-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 7.08141858e-02 8.42734253e-01 3.00894730e-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 0.000812009 0.001426045 -0.000876292 -0.000191997 0.000011737 -0.001816814 -0.001722678 0.001874284 0.001912398 0.000793985 -0.002976297 0.001020523 0.003074636 0.000344958 0.000856302 -0.003715130 -0.003315202 -0.001831314 0.001107081 0.002379953 -0.002551058 0.000011445 -0.000779115 0.000382591 -0.002299483 0.003036164 0.000725674 -0.001928587 -0.000250032 -0.000020891 0.000974314 0.001428232 0.000093267 0.000212780 0.000040530 0.001113395 0.003083884 0.001570696 -0.002490388 -0.003810750 0.002544669 0.004430355 -0.001505547 -0.003743944 0.000200226 0.000096493 0.000449116 -0.001410674 0.003114442 -0.000170832 -0.001302602 0.000572174 -0.000948765 0.000021146 0.001687356 0.000183789 -0.001774468 -0.001196196 -0.001348092 -0.001047768 -0.002217009 0.000822182 0.005318974 -0.002633989 0.000624996 -0.000862743 -0.002964645 -0.006900176 -0.005601858 0.010032535 -0.001107039 0.000118704 -0.001387123 0.004802145 0.005393317 0.010032535 0.002554030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029646031943 -860.029646311601 -0.000000279658 -860.029646305319 0.000000006282 -860.029646318895 -0.000000013576 -860.029646318945 -0.000000000050 -860.029646318945 0.000000000000 -860.029646319 6 8.574147114870e+02 -3.658935324603e+03 1.132238501413e+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) PT31513.200S Tue Apr 25 03:35:10 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 -0.722057 0.495383 0.517829 0.259253 -0.607667 0.314508 -0.810399 0.462223 0.270687 0.300296 -0.644800 0.423986 -0.598528 0.311695 0.267882 -0.701844 0.284594 0.422926 -0.610893 0.389682 0.258303 0.931154 -0.395884 -0.427122 -0.391209 -0.00000 -24.65806 -24.64860 -24.64842 -19.19054 -19.14975 -19.14898 -19.14692 -19.14151 -19.13697 -19.12685 -6.86693 -1.20713 -1.16639 -1.16137 -1.09841 -1.04551 -1.03962 -1.03070 -1.02822 -1.02569 -1.01140 -0.60156 -0.59291 -0.59113 -0.56727 -0.56474 -0.55889 -0.55274 -0.54005 -0.52617 -0.51110 -0.50732 -0.46733 -0.44355 -0.43583 -0.43086 -0.42331 -0.42196 -0.41132 -0.40628 -0.40072 -0.39427 -0.38206 -0.37764 -0.37333 -0.34904 -0.34758 -0.34081 -0.33729 -0.33024 -0.32542 -0.01651 0.00554 0.01375 0.02211 0.04623 0.05401 0.07618 0.09121 0.09395 0.10099 0.10747 0.11303 0.12376 0.13391 0.13726 0.14377 0.14614 0.15518 0.16415 0.16602 0.17086 0.17566 0.18456 0.19139 0.19900 0.20367 0.20915 0.21811 0.22286 0.22717 0.23098 0.24053 0.24675 0.25047 0.25520 0.26142 0.26508 0.27776 0.28159 0.28335 0.29078 0.29226 0.29784 0.31547 0.31997 0.32259 0.32697 0.34492 0.35508 0.36203 0.36756 0.37396 0.37615 0.38470 0.40138 0.42575 0.43602 0.45146 0.47779 0.48523 0.49190 0.49401 0.50729 0.52268 0.52621 0.53270 0.54627 0.55604 0.56323 0.56988 0.57451 0.59702 0.61145 0.62082 0.62861 0.63925 0.64366 0.65554 0.69441 0.77028 0.90490 0.93074 0.94561 0.95497 0.96171 0.96945 0.97099 0.97750 0.99044 0.99286 0.99863 1.01557 1.02221 1.04396 1.05096 1.06280 1.07625 1.08092 1.08985 1.09565 1.10653 1.12302 1.17961 1.21645 1.23068 1.25097 1.25751 1.27200 1.28528 1.29911 1.30590 1.30973 1.32011 1.34311 1.35543 1.35899 1.36761 1.37343 1.37729 1.38366 1.40191 1.40543 1.41527 1.42491 1.42952 1.45568 1.45989 1.48318 1.48965 1.50118 1.50971 1.52550 1.54716 1.55349 1.57010 1.59142 1.60464 1.61503 1.65719 1.66412 1.66684 1.70116 1.71405 1.75963 1.76105 1.80083 1.81100 1.85639 1.88227 1.92548 1.98253 2.01167 2.02627 2.03840 2.04600 2.07020 2.12358 2.15891 2.18524 2.20828 2.22828 2.25612 2.26568 2.27792 2.31718 2.34299 2.36469 2.37377 2.39793 2.45545 2.46523 2.47175 2.48983 2.60595 2.61881 2.66110 2.66688 2.69017 2.70061 2.71925 2.74214 2.76362 2.84232 2.86365 3.06089 3.08380 3.08632 3.09109 3.11852 3.12365 3.13325 3.14418 3.15074 3.16007 3.18683 3.20306 3.20794 3.26632 3.28509 3.29705 3.31182 3.32613 3.32808 3.35481 3.49275 3.55043 3.65644 3.67129 3.69996 3.71498 3.74721 3.77936 3.80042 3.80183 3.81460 3.82767 3.83409 3.84977 3.85773 3.87044 3.87985 3.89214 3.89768 3.91436 3.91808 3.93028 3.95435 3.96095 4.08329 4.21574 4.24334 4.36128 4.65118 4.66095 4.94114 4.95172 4.97109 4.97432 5.00374 5.05887 5.11636 5.26021 5.32986 5.37318 5.37502 5.39391 5.43702 5.54753 5.59932 5.63585 5.64405 5.65156 5.66893 5.72124 5.77082 6.32238 6.33404 6.41096 6.41836 6.42197 6.46359 6.52752 6.62513 6.71124 14.54264 49.84421 49.86291 49.87398 49.88211 49.91883 49.92473 49.94129 66.82402 66.84539 66.86603 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 -0.659985 0.467797 0.505030 0.277687 -0.621917 0.299535 -0.806035 0.450293 0.288660 0.308106 -0.618758 0.386753 -0.608893 0.298616 0.274348 -0.709505 0.292739 0.417204 -0.609112 0.376275 0.261537 1.002007 -0.394246 -0.488802 -0.389335 -0.00000 2.30234284e-01 2.60149503e-01 1.79018168e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5852 0.6612 0.0005 0.8830 -58.5678 -63.2240 -67.7197 -1.4253 -0.3351 -1.7272 4.6027 -0.0535 -4.5492 -1.4253 -0.3351 -1.7272 37.8474 32.8054 9.8188 -39.6772 -46.3138 -29.2557 9.4633 -16.6635 -4.7440 -0.2506 -1334.7067 -981.1084 -282.0983 9.7843 -44.2640 -55.4021 -14.4039 -7.4587 -16.9711 -381.4279 -381.5709 -257.6402 43.5188 32.9978 -2.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0296463 4.93E-9 8.29E-6 0.4432459,-1.0174068,0.5741609,-0.1124385,-1.4631867,3.3875262 C01 [X(B1F3H14O7)] 0.1953641 0.2720991 0.09209 -0.000010655 0.000005194 -0.000015890 0.000013823 -0.000005615 0.000031594 0.000017085 -0.000008345 -0.000006590 0.000001726 -0.000000559 0.000006524 0.000007968 0.000003198 0.000000832 -0.000005746 -0.000003802 -0.000003954 -0.000002952 -0.000006223 0.000003830 0.000002183 0.000000466 0.000004388 -0.000004252 -0.000000300 -0.000002879 0.000002485 0.000002466 -0.000003341 -0.000014659 0.000004450 -0.000028009 0.000007827 -0.000002301 0.000006337 -0.000003690 -0.000014437 -0.000006791 0.000004817 0.000004104 0.000005118 -0.000007886 0.000002954 0.000000098 -0.000009514 -0.000002442 -0.000001018 0.000002461 0.000001488 0.000005351 0.000000935 0.000000266 0.000003095 -0.000006948 -0.000014733 0.000005427 0.000001374 0.000010873 -0.000007368 0.000002288 0.000007272 0.000002208 -0.000000511 0.000014763 -0.000014391 -0.000002979 0.000002155 0.000001885 0.000002603 -0.000001763 0.000001407 0.000002218 0.000000869 0.000012134 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF140 gas 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; Optimization 7H2O-BF3/ CONF140 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF140/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0319 1.0274 1.0266 1.5184 1.5103 0.9688 0.9743 0.9613 1.7614 1.8015 1.509 0.9609 1.4594 0.9848 0.9726 0.9616 1.816 0.9611 1.0017 1.6278 0.98 0.9689 1.4087 1.4307 1.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 109.5068 104.0277 107.3639 106.7603 104.6248 127.2187 121.8774 122.0904 112.9949 102.4522 109.1087 103.4453 106.0162 102.2513 122.4211 123.8901 109.0925 108.2443 115.6853 107.2639 103.3785 161.2166 111.195 106.7033 111.4663 109.6463 109.0202 108.7506 122.7382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 18 2 3 6 8 12 18 11 16 25 7 11 19 11 16 25 7 11 19 19 13 1 5 7 4 19 13 1 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.1147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.216 165.4466 174.7093 161.6015 170.2439 188.8606 180.7204 171.9728 189.1482 187.3191 176.0043 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 6 131.2239 -26.9306 -115.2958 86.5497 -62.3108 -169.5922 49.4334 -57.848 -59.5471 69.0386 -169.6467 -41.0609 70.7047 -33.155 -168.3973 87.743 -157.3395 -22.6439 -141.3094 -21.7811 96.8145 58.0845 177.6128 -63.7917 -116.3498 1.2249 -116.9645 93.4623 -19.1087 -131.2965 116.1325 -102.5217 14.4074 -58.5105 178.3636 58.8532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00091 0.00096 0.00110 0.00176 0.00297 0.00416 0.00454 0.00481 0.00545 0.00658 0.00912 0.01011 0.01079 0.01210 0.01455 0.01517 0.01604 0.01695 0.01857 0.01926 0.02139 0.02208 0.02336 0.02517 0.02852 0.03137 0.03222 0.03384 0.03591 0.03744 0.04057 0.04317 0.05404 0.05795 0.06069 0.06153 0.06881 0.07276 0.07873 0.08158 0.08609 0.09679 0.10274 0.13097 0.14712 0.16132 0.19206 0.21774 0.25086 0.25411 0.29476 0.33414 0.34793 0.35723 0.36863 0.38823 0.42119 0.45156 0.48505 0.48930 0.49615 0.50858 0.51378 0.54216 0.54302 0.54327 0.54374 3.67200 Angle between quadratic step and forces= 68.30 degrees. 1 2 0.00059497 0.00000045 0.00000055 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.95006 1.94158 1.93998 2.86937 2.85409 1.83073 1.84109 1.81652 3.32856 3.40443 2.85161 1.81586 2.75778 1.86104 1.83797 1.81717 3.43175 1.81615 1.89303 3.07611 1.85195 1.83101 2.66203 2.70360 2.67460 1.91125 1.81563 1.87385 1.86332 1.82605 2.22038 2.12716 2.13088 1.97213 1.78813 1.90431 1.80546 1.85033 1.78462 2.13665 2.16229 1.90402 1.88922 2.01909 1.87211 1.80430 2.81376 1.94072 1.86232 1.94545 1.91369 1.90276 1.89806 2.14219 3.02142 2.98828 2.88759 3.04925 2.82048 2.97132 3.29624 3.15417 3.00149 3.30126 3.26933 3.07185 2.29029 -0.47003 -2.01229 1.51058 -1.08753 -2.95994 0.86278 -1.00964 -1.03929 1.20495 -2.96089 -0.71665 1.23403 -0.57866 -2.93909 1.53140 -2.74609 -0.39521 -2.46631 -0.38015 1.68973 1.01377 3.09993 -1.11337 -2.03069 0.02138 -2.04142 1.63122 -0.33351 -2.29156 2.02690 -1.78934 0.25146 -1.02120 3.11303 1.02718 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00009 -0.00015 -0.00092 -0.00022 0.00000 0.00003 -0.00001 -0.00009 -0.00059 0.00055 -0.00001 -0.00012 0.00000 0.00000 -0.00000 0.00066 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00007 0.00005 0.00003 -0.00010 -0.00002 -0.00001 -0.00002 0.00075 0.00023 -0.00002 0.00008 0.00029 0.00028 0.00005 -0.00002 -0.00046 0.00066 -0.00062 0.00003 -0.00006 0.00028 -0.00032 0.00009 -0.00042 0.00005 0.00001 0.00011 -0.00002 -0.00004 -0.00010 -0.00010 0.00015 0.00011 0.00027 -0.00011 -0.00048 -0.00001 -0.00010 -0.00013 -0.00026 0.00021 -0.00010 0.00008 0.00065 -0.00031 0.00058 -0.00039 0.00028 0.00002 0.00027 0.00001 0.00077 0.00013 0.00085 0.00021 0.00013 -0.00018 0.00064 0.00033 -0.00182 -0.00091 0.00010 0.00011 0.00005 -0.00082 -0.00081 -0.00087 0.00021 0.00182 0.00184 0.00023 0.00017 -0.00067 -0.00073 -0.00170 -0.00189 0.00091 0.00081 0.00092 0.00024 0.00009 -0.00015 -0.00092 -0.00022 0.00000 0.00003 -0.00001 -0.00009 -0.00059 0.00055 -0.00001 -0.00012 0.00000 0.00000 -0.00000 0.00066 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00007 0.00005 0.00003 -0.00010 -0.00002 -0.00001 -0.00002 0.00075 0.00023 -0.00002 0.00008 0.00029 0.00028 0.00005 -0.00002 -0.00046 0.00066 -0.00062 0.00003 -0.00006 0.00028 -0.00032 0.00009 -0.00042 0.00005 0.00001 0.00011 -0.00002 -0.00004 -0.00010 -0.00010 0.00015 0.00011 0.00027 -0.00011 -0.00048 -0.00001 -0.00010 -0.00013 -0.00026 0.00021 -0.00010 0.00008 0.00065 -0.00031 0.00058 -0.00039 0.00028 0.00002 0.00027 0.00001 0.00077 0.00013 0.00085 0.00021 0.00013 -0.00018 0.00064 0.00033 -0.00182 -0.00091 0.00010 0.00011 0.00005 -0.00082 -0.00081 -0.00087 0.00021 0.00182 0.00184 0.00023 0.00017 -0.00067 -0.00073 -0.00170 -0.00189 0.00091 0.00081 0.00092 1.95030 1.94167 1.93984 2.86845 2.85387 1.83073 1.84111 1.81652 3.32847 3.40384 2.85216 1.81585 2.75766 1.86104 1.83797 1.81716 3.43241 1.81616 1.89304 3.07613 1.85191 1.83103 2.66204 2.70367 2.67465 1.91128 1.81552 1.87383 1.86331 1.82603 2.22113 2.12739 2.13086 1.97221 1.78842 1.90458 1.80551 1.85032 1.78416 2.13731 2.16167 1.90406 1.88916 2.01936 1.87179 1.80439 2.81334 1.94076 1.86233 1.94556 1.91367 1.90272 1.89796 2.14208 3.02157 2.98839 2.88786 3.04914 2.82000 2.97130 3.29614 3.15404 3.00123 3.30147 3.26924 3.07194 2.29094 -0.47034 -2.01171 1.51019 -1.08725 -2.95992 0.86305 -1.00962 -1.03852 1.20508 -2.96005 -0.71644 1.23416 -0.57884 -2.93845 1.53173 -2.74791 -0.39612 -2.46621 -0.38004 1.68979 1.01294 3.09911 -1.11425 -2.03047 0.02320 -2.03957 1.63146 -0.33334 -2.29223 2.02616 -1.79104 0.24957 -1.02029 3.11385 1.02810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002025 0.000595 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.757337e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.2779880628 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) -0.0255226786 0.000000 1.031929 0.000000 1.027440 1.681839 0.000000 2.850078 1.969378 3.194940 0.000000 4.059193 3.392967 4.945987 2.944105 0.000000 4.043012 3.508836 4.880707 2.962810 0.974260 0.000000 2.525374 2.868083 2.987934 3.422753 3.848805 3.246334 0.000000 1.026594 1.622449 1.655022 2.942296 3.831740 3.585877 1.509005 0.000000 5.005417 4.293858 5.879435 3.622156 0.961263 1.553491 4.722773 4.789278 0.000000 3.185494 3.635536 3.699399 4.304528 4.220215 3.570485 0.960911 2.175309 5.044128 0.000000 2.538927 1.518404 3.047600 0.968779 2.708657 2.998385 3.652374 2.864775 3.427838 4.462926 0.000000 2.995024 2.062634 3.715469 1.533648 1.761397 2.217717 3.691124 3.130949 2.464710 4.372180 0.984819 0.000000 5.320313 5.720302 4.975183 5.689237 7.207410 6.469846 3.833001 4.632682 7.960097 4.112525 6.348627 6.747806 0.000000 5.030839 5.356179 4.869068 5.220024 6.451361 5.659840 3.199635 4.230719 7.167265 3.438759 5.889419 6.169758 0.972610 0.000000 6.255618 6.607577 5.903652 6.412564 7.920403 7.140977 4.687658 5.562369 8.619559 4.921865 7.134982 7.518948 0.961605 1.544911 0.000000 2.530533 3.042706 1.510319 4.080862 6.278799 6.133945 3.916886 2.926595 7.190460 4.624238 4.150450 4.955778 4.602134 4.790384 5.460693 0.000000 3.203538 3.574106 2.196232 4.525185 6.892473 6.835191 4.839450 3.766969 7.775854 5.567745 4.542275 5.426049 5.340248 5.606296 6.140491 0.961063 0.000000 2.965670 3.342953 2.067443 3.933272 6.298299 6.034942 3.754029 3.101499 7.180418 4.514619 4.235025 5.036698 3.802465 4.042015 4.610523 1.001748 1.590582 0.000000 3.929081 4.089228 3.296814 3.957761 6.370911 5.929776 3.799117 3.733606 7.164732 4.576165 4.585725 5.297199 2.761904 3.017773 3.407969 2.619089 3.114416 1.627809 0.000000 4.380400 4.670042 3.816070 4.609734 6.737070 6.181090 3.746600 3.989974 7.532030 4.376939 5.256097 5.866338 1.816003 2.234599 2.468813 3.179398 3.781165 2.234512 0.980008 0.000000 3.651390 3.627939 3.240558 3.173274 5.541132 5.078143 3.314189 3.372754 6.294101 4.162116 3.904234 4.541771 2.951195 2.895562 3.600206 2.995011 3.565356 2.127146 0.968931 1.529270 0.000000 3.457031 3.415234 3.840837 3.073847 3.621335 2.829598 1.459352 2.597430 4.342037 2.036831 3.623169 3.598178 3.645374 2.836167 4.327575 4.596501 5.449549 4.171406 3.672757 3.621039 2.929782 0.000000 4.602556 4.697054 4.800018 4.293564 4.904438 4.027376 2.366559 3.695309 5.528732 2.602604 4.949533 4.975239 2.781672 1.831889 3.266174 5.238557 6.104498 4.633088 3.767950 3.379816 3.174628 1.408685 0.000000 3.236502 2.935408 3.409172 2.063881 3.742217 3.182404 2.318779 2.720175 4.450985 3.182226 2.852727 3.126048 3.811036 3.231669 4.478176 3.982982 4.688789 3.462225 2.858443 3.141849 1.945183 1.430683 2.320871 0.000000 4.173128 3.917252 4.792340 3.319751 2.749298 1.801546 2.375844 3.389930 3.278267 2.650161 3.754583 3.364691 4.938174 4.050422 5.521431 5.770968 6.586474 5.439181 4.984572 4.996394 4.152384 1.415340 2.299375 2.313406 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:.567,1.9948,1.1145;1.2037,1.9785,.3026;-.3273,2.4201,.8407;1.4781,1.068,-1.4219;3.7368,-.2482,-.0678;3.0854,-.9685,.009;.1572,-.4881,1.3256;.3875,1.0031,1.31;4.5283,-.6305,-.4569;.2171,-1.0024,2.1351;2.042,1.6817,-.9281;2.812,1.1258,-.6673;-3.3636,-1.4629,.1655;-2.4941,-1.8955,.2176;-3.9598,-2.1111,-.2205;-1.7163,2.8274,.4094;-1.9272,3.6784,.0157;-2.1029,2.1087,-.1715;-2.4587,.8195,-1.0995;-2.9649,.1055,-.6586;-1.6207,.3909,-1.3296;.278,-1.3039,.1216;-.7134,-2.3038,.0823;.1146,-.4205,-.9918;1.5522,-1.914,.0351; 0.7951235 0.5767096 0.3945148 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= 1.64D-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 -860.029646318980 -860.029646319 1 8.574147077592e+02 -3.658935326335e+03 1.132238506872e+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 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= 3.54D+01 1.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D+00 1.85D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-02 1.16D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 8.97D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D-07 3.14D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.59D-10 2.27D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.27D-13 4.10D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.22D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.805 -0.638 78.124 -0.336 -1.180 65.688 91.330 -0.613 91.179 -0.191 -1.345 82.252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3694.700S Tue Apr 25 03:42:58 2023 -24.65806 -24.64860 -24.64842 -19.19054 -19.14975 -19.14898 -19.14692 -19.14151 -19.13697 -19.12685 -6.86693 -1.20713 -1.16639 -1.16137 -1.09841 -1.04551 -1.03962 -1.03070 -1.02822 -1.02569 -1.01140 -0.60156 -0.59291 -0.59113 -0.56727 -0.56474 -0.55889 -0.55274 -0.54005 -0.52617 -0.51110 -0.50732 -0.46733 -0.44355 -0.43583 -0.43086 -0.42331 -0.42196 -0.41132 -0.40628 -0.40072 -0.39427 -0.38206 -0.37764 -0.37333 -0.34904 -0.34758 -0.34081 -0.33729 -0.33024 -0.32542 -0.01651 0.00554 0.01375 0.02211 0.04623 0.05401 0.07618 0.09121 0.09395 0.10099 0.10747 0.11303 0.12376 0.13391 0.13726 0.14377 0.14614 0.15518 0.16415 0.16602 0.17086 0.17566 0.18456 0.19139 0.19900 0.20367 0.20915 0.21811 0.22286 0.22717 0.23098 0.24053 0.24675 0.25047 0.25520 0.26142 0.26508 0.27776 0.28159 0.28335 0.29078 0.29226 0.29784 0.31547 0.31997 0.32259 0.32697 0.34492 0.35508 0.36203 0.36756 0.37396 0.37615 0.38470 0.40138 0.42575 0.43602 0.45146 0.47779 0.48523 0.49190 0.49401 0.50729 0.52268 0.52621 0.53270 0.54627 0.55604 0.56323 0.56988 0.57451 0.59702 0.61145 0.62082 0.62861 0.63925 0.64366 0.65554 0.69441 0.77028 0.90490 0.93074 0.94561 0.95497 0.96171 0.96945 0.97099 0.97750 0.99044 0.99286 0.99863 1.01557 1.02221 1.04396 1.05096 1.06280 1.07625 1.08092 1.08985 1.09565 1.10653 1.12302 1.17961 1.21645 1.23068 1.25097 1.25751 1.27200 1.28528 1.29911 1.30590 1.30973 1.32011 1.34311 1.35543 1.35899 1.36761 1.37343 1.37729 1.38366 1.40191 1.40543 1.41527 1.42491 1.42952 1.45568 1.45989 1.48318 1.48965 1.50118 1.50971 1.52550 1.54716 1.55349 1.57010 1.59142 1.60464 1.61503 1.65719 1.66412 1.66684 1.70116 1.71405 1.75963 1.76105 1.80083 1.81100 1.85639 1.88227 1.92548 1.98253 2.01167 2.02627 2.03840 2.04600 2.07020 2.12358 2.15891 2.18524 2.20828 2.22828 2.25612 2.26568 2.27792 2.31718 2.34299 2.36469 2.37377 2.39793 2.45545 2.46523 2.47175 2.48983 2.60595 2.61881 2.66110 2.66688 2.69017 2.70061 2.71925 2.74214 2.76362 2.84232 2.86365 3.06089 3.08380 3.08632 3.09109 3.11852 3.12365 3.13325 3.14418 3.15074 3.16007 3.18683 3.20306 3.20794 3.26632 3.28509 3.29705 3.31182 3.32613 3.32808 3.35481 3.49275 3.55043 3.65644 3.67129 3.69996 3.71498 3.74721 3.77936 3.80042 3.80183 3.81460 3.82767 3.83409 3.84977 3.85773 3.87044 3.87985 3.89214 3.89768 3.91436 3.91808 3.93028 3.95435 3.96095 4.08329 4.21574 4.24334 4.36128 4.65118 4.66095 4.94114 4.95172 4.97109 4.97432 5.00374 5.05887 5.11636 5.26021 5.32986 5.37318 5.37502 5.39391 5.43702 5.54753 5.59932 5.63585 5.64405 5.65156 5.66893 5.72124 5.77082 6.32238 6.33404 6.41096 6.41836 6.42197 6.46359 6.52752 6.62513 6.71124 14.54264 49.84421 49.86291 49.87398 49.88211 49.91883 49.92473 49.94129 66.82402 66.84539 66.86603 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 -0.659984 0.467797 0.505030 0.277687 -0.621917 0.299535 -0.806035 0.450293 0.288660 0.308106 -0.618758 0.386753 -0.608893 0.298616 0.274348 -0.709505 0.292738 0.417204 -0.609112 0.376275 0.261537 1.002007 -0.394246 -0.488802 -0.389335 -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 0.763135 -0.033722 -0.497929 0.045682 -0.035929 0.000438 0.028701 1.002007 -0.394246 -0.488802 -0.389335 0.00000 2.30234301e-01 2.60149958e-01 1.79537538e-04 8.18050398e+01 -6.37533928e-01 7.81236537e+01 -3.36025271e-01 -1.17976278e+00 6.56884317e+01 -7.1851 -2.5919 -0.0004 0.0003 0.0008 3.0902 30.2875 44.4630 45.7366 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 30.2740 44.4568 45.7273 55.2917 70.3756 74.8012 85.1188 111.5410 121.3923 140.5211 152.6003 196.2679 205.1096 215.5774 223.7253 233.5005 245.2413 263.9000 284.8725 303.4974 343.1265 356.6963 361.4546 372.5596 380.0087 395.6214 468.3278 478.1086 498.5772 510.1334 518.3382 558.6495 565.9264 584.9443 647.4862 652.5199 744.8669 804.8763 815.3676 889.5289 926.3498 979.6994 1004.7990 1030.2428 1045.9200 1089.0854 1186.2870 1449.3939 1636.2912 1638.5755 1653.1771 1707.9091 1723.5543 1756.6089 1789.2013 2555.8193 2613.4375 2863.6435 3125.6438 3455.2170 3539.3789 3649.0609 3679.9237 3758.9654 3775.0670 3884.2937 3888.9546 3889.1362 3893.3922 6.2279 5.9588 7.1129 7.2213 7.9043 5.5070 6.1954 6.6655 5.7197 6.0872 6.4770 6.1112 2.5483 1.2739 1.3670 1.4005 2.6860 3.5382 1.4665 5.8502 1.5024 2.4255 4.2992 1.8541 2.0064 4.0235 1.1842 1.2526 3.1650 8.5987 8.9257 1.0581 1.0937 1.1076 1.0728 1.0723 9.1608 1.0526 1.1062 1.5170 1.1050 1.2810 1.4104 8.5970 6.1407 1.0561 1.5690 1.0888 1.0786 1.0786 1.0744 1.0759 1.0716 1.0360 1.0491 1.1150 1.1141 1.0277 1.0688 1.0631 1.0618 1.0576 1.0561 1.0663 1.0655 1.0659 1.0696 1.0683 1.0710 0.0034 0.0069 0.0088 0.0130 0.0231 0.0182 0.0264 0.0489 0.0497 0.0708 0.0889 0.1387 0.0632 0.0349 0.0403 0.0450 0.0952 0.1452 0.0701 0.3175 0.1042 0.1818 0.3309 0.1516 0.1707 0.3710 0.1530 0.1687 0.4635 1.3184 1.4129 0.1946 0.2064 0.2233 0.2650 0.2690 2.9946 0.4018 0.4333 0.7072 0.5587 0.7244 0.8390 5.3762 3.9579 0.7380 1.3009 1.3476 1.7016 1.7063 1.7300 1.8490 1.8756 1.8836 1.9788 4.2914 4.4832 4.9656 6.1521 7.4776 7.8372 8.2975 8.4264 8.8769 8.9466 9.4750 9.5312 9.5201 9.5648 0.9611 1.9167 0.4430 2.9731 0.9049 5.0433 5.5578 4.0819 5.1079 1.0465 1.5482 10.1074 11.9366 161.4924 121.1808 8.7743 63.8535 109.2353 84.6735 26.2887 50.7750 22.8870 0.9262 160.2038 45.9411 25.3734 14.6522 33.5402 17.3594 9.2747 1.2765 45.2511 39.8099 103.8870 147.4010 236.7295 7.3044 189.4274 194.1263 9.6195 104.9767 196.1831 108.2999 385.5350 407.8076 130.9721 150.4153 364.3003 71.0491 148.1567 36.9954 29.1807 109.1010 8.2773 78.2549 2496.6844 2150.2355 853.3342 1522.7584 627.8345 506.8618 521.8986 262.7625 385.2279 100.0342 81.6078 117.8369 80.7048 89.8727 -0.05 -0.04 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 -0.05 0.10 -0.01 0.02 0.01 0.02 0.25 0.01 0.01 0.15 -0.07 -0.04 -0.11 -0.07 -0.04 -0.06 0.07 0.05 0.36 -0.09 -0.06 -0.12 0.06 -0.01 0.06 0.04 -0.01 0.12 0.08 0.09 0.37 0.06 0.03 0.19 -0.06 0.10 0.56 0.00 0.03 -0.11 0.05 0.02 -0.17 -0.01 0.01 -0.07 -0.05 -0.05 0.03 0.01 -0.02 0.16 -0.07 -0.04 -0.03 -0.01 -0.01 -0.13 0.01 -0.03 -0.19 0.01 0.02 -0.11 0.01 0.02 -0.10 0.10 0.05 -0.13 0.05 0.03 -0.17 0.06 0.01 -0.06 0.05 -0.07 -0.13 -0.08 0.05 0.32 -0.06 0.01 0.18 0.20 0.04 -0.03 0.15 0.05 -0.08 0.05 0.07 0.57 0.26 0.05 -0.03 0.05 -0.05 -0.15 0.01 -0.05 -0.04 -0.09 -0.10 -0.10 -0.07 -0.04 -0.03 -0.00 -0.11 -0.22 -0.00 -0.04 0.11 -0.09 -0.04 0.17 -0.03 -0.03 0.12 -0.07 -0.00 0.09 -0.08 -0.02 0.03 -0.07 0.01 0.07 0.02 0.02 -0.03 -0.03 0.07 0.10 -0.06 0.02 -0.02 -0.02 -0.05 -0.17 -0.05 0.02 0.09 -0.00 0.07 0.14 -0.08 -0.09 0.01 0.05 0.20 0.08 -0.04 -0.09 -0.07 -0.05 -0.08 -0.13 0.27 -0.03 0.08 0.05 0.01 0.10 -0.07 -0.06 -0.15 0.38 -0.07 0.05 0.07 0.12 0.16 0.02 0.05 0.13 -0.07 0.09 0.09 -0.07 0.11 0.13 -0.09 0.02 0.24 -0.06 -0.19 -0.13 -0.10 -0.17 -0.07 -0.03 -0.17 -0.18 -0.05 -0.11 -0.23 -0.06 -0.07 -0.18 -0.04 -0.12 -0.17 0.05 0.03 0.02 -0.07 0.14 0.06 0.03 0.12 0.09 -0.03 -0.11 -0.15 -0.07 -0.04 -0.00 -0.13 -0.01 -0.05 -0.09 -0.04 0.08 -0.18 -0.02 -0.07 -0.17 0.14 0.05 -0.10 0.07 0.03 0.10 -0.08 -0.01 -0.02 -0.05 -0.02 -0.08 0.20 0.18 0.12 -0.05 -0.00 -0.20 0.03 -0.10 -0.18 0.07 -0.08 0.14 0.29 0.02 0.09 0.19 0.04 0.04 0.30 0.17 -0.09 0.00 0.13 -0.08 0.05 0.23 0.01 0.07 -0.02 0.17 0.14 -0.17 0.16 0.15 -0.15 0.17 0.12 -0.13 0.05 -0.12 0.01 0.02 -0.10 0.08 0.03 -0.16 -0.02 0.03 -0.14 -0.00 0.08 0.05 -0.07 0.06 0.10 -0.09 0.05 0.02 0.00 0.10 0.27 -0.19 -0.17 0.00 -0.04 -0.17 0.00 0.01 -0.09 0.08 -0.07 0.08 0.04 -0.09 -0.14 -0.03 0.07 -0.16 0.12 -0.05 0.10 0.20 -0.10 0.02 0.10 -0.07 -0.12 -0.03 0.07 -0.13 -0.04 0.04 -0.14 0.00 0.05 -0.04 -0.15 0.16 -0.22 -0.15 0.24 0.04 -0.17 0.12 0.17 -0.15 0.06 0.11 -0.14 0.02 0.17 -0.15 0.09 -0.00 0.02 -0.02 -0.11 0.12 -0.13 0.25 -0.01 -0.08 -0.06 -0.13 0.21 -0.08 0.01 0.07 -0.05 0.04 0.09 -0.04 0.06 0.02 -0.07 0.17 0.02 -0.15 0.04 -0.02 -0.12 0.01 -0.05 0.12 -0.05 -0.02 -0.07 0.00 0.02 -0.12 0.09 -0.01 0.11 -0.05 -0.01 -0.07 0.12 0.08 -0.10 0.08 0.06 -0.06 -0.12 -0.03 -0.05 -0.10 -0.02 -0.01 -0.07 -0.18 0.09 0.26 -0.19 0.34 0.19 -0.49 0.06 0.17 -0.05 0.10 -0.03 0.20 0.04 -0.00 0.16 0.10 -0.07 0.24 0.03 -0.06 -0.01 -0.02 -0.01 0.01 0.05 -0.05 -0.01 -0.01 -0.14 -0.05 0.20 -0.14 0.09 0.12 -0.11 0.02 0.20 -0.15 0.07 -0.10 0.13 -0.12 -0.13 0.20 0.02 -0.09 0.17 0.01 -0.10 -0.10 0.10 0.16 -0.13 0.09 -0.01 0.19 0.27 -0.06 -0.15 0.07 -0.06 0.11 -0.14 -0.05 0.10 -0.21 -0.03 -0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.02 0.05 0.28 -0.12 -0.11 0.36 -0.11 -0.14 0.18 -0.09 -0.08 -0.05 -0.03 -0.09 -0.06 0.01 -0.05 -0.06 -0.07 -0.07 -0.05 -0.01 0.05 -0.01 -0.04 -0.06 -0.06 0.08 0.11 -0.02 0.06 0.02 0.14 0.17 0.25 0.10 0.14 0.21 0.13 0.11 0.18 -0.21 -0.05 0.23 -0.01 0.03 0.01 0.00 0.03 0.02 -0.02 0.17 -0.17 0.11 0.15 0.12 -0.05 0.06 -0.11 -0.42 0.17 -0.14 -0.13 -0.05 0.13 -0.10 -0.04 0.06 -0.03 -0.02 0.01 -0.04 -0.04 0.02 -0.05 -0.02 0.05 0.13 -0.12 -0.01 0.01 -0.13 0.04 0.18 -0.14 -0.01 0.07 -0.07 -0.06 0.05 -0.04 -0.04 0.04 -0.12 -0.08 -0.03 0.03 -0.08 -0.01 -0.01 0.14 -0.08 -0.15 -0.21 -0.02 0.05 -0.06 0.02 -0.02 -0.05 0.07 0.07 0.02 0.03 -0.01 -0.04 0.33 0.52 -0.29 -0.13 -0.05 -0.02 -0.18 -0.02 -0.05 -0.05 0.03 -0.05 0.01 -0.05 -0.10 -0.14 -0.09 0.00 -0.09 0.07 -0.02 0.29 0.27 0.07 0.13 0.05 0.10 0.14 -0.02 -0.02 0.15 -0.01 -0.01 0.15 -0.05 0.01 0.01 0.00 0.01 -0.07 0.03 0.11 -0.04 0.03 0.01 -0.12 0.07 -0.02 -0.05 0.03 0.01 -0.12 0.09 -0.07 -0.05 -0.04 -0.01 0.03 -0.13 0.14 -0.12 -0.12 -0.04 -0.02 0.01 -0.01 -0.07 -0.07 -0.07 -0.04 -0.03 -0.02 -0.07 -0.05 -0.05 0.20 0.13 -0.15 0.17 0.10 -0.01 0.15 0.11 -0.02 -0.05 -0.05 0.02 -0.06 -0.08 -0.05 0.15 0.09 -0.05 -0.08 -0.05 0.02 0.12 0.07 -0.01 0.12 0.07 0.01 -0.22 0.07 0.03 -0.27 -0.02 0.08 -0.26 0.13 -0.02 -0.05 -0.02 0.02 0.03 -0.04 -0.07 0.06 -0.05 -0.03 0.34 -0.09 0.03 0.14 0.01 -0.06 0.37 -0.18 0.31 -0.06 -0.03 0.01 -0.02 -0.07 0.08 -0.16 -0.02 0.02 -0.01 0.10 -0.12 -0.01 0.08 -0.03 -0.02 0.00 -0.05 -0.03 0.06 -0.04 -0.09 -0.02 -0.03 -0.22 -0.17 0.01 -0.25 -0.14 -0.03 -0.05 0.01 0.06 -0.01 0.12 0.05 -0.20 -0.20 0.07 -0.17 -0.03 0.04 -0.05 -0.07 -0.02 -0.10 -0.14 -0.00 0.30 -0.09 0.00 0.29 -0.12 -0.07 0.22 -0.08 0.10 -0.02 -0.03 0.00 -0.05 -0.05 -0.03 0.07 -0.07 -0.02 0.28 -0.07 0.01 0.26 -0.08 -0.02 0.32 -0.04 0.12 -0.06 0.09 0.03 0.00 0.03 -0.03 -0.11 0.15 0.08 -0.07 0.09 -0.10 -0.06 -0.01 0.02 -0.05 0.04 0.06 -0.09 -0.04 -0.03 0.04 -0.03 0.03 0.25 0.12 0.00 0.28 0.10 0.02 -0.02 0.00 -0.00 -0.02 -0.02 -0.00 0.27 0.11 0.05 -0.05 0.00 0.00 -0.00 0.07 -0.05 0.08 0.19 -0.07 0.27 0.07 -0.07 0.28 0.07 -0.07 0.32 0.14 -0.25 0.02 -0.11 -0.06 0.11 -0.15 -0.18 0.01 -0.18 0.00 -0.02 -0.05 0.16 0.10 -0.13 0.19 -0.03 0.03 -0.01 -0.08 -0.02 0.00 -0.21 0.08 0.03 -0.02 -0.02 -0.01 -0.16 -0.14 -0.01 -0.03 0.04 0.00 -0.02 0.04 0.02 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.07 -0.06 0.00 -0.08 -0.06 -0.04 -0.01 -0.00 -0.00 0.00 0.04 -0.01 -0.04 -0.05 0.05 0.50 0.03 -0.02 -0.01 -0.00 0.01 -0.03 -0.03 0.01 -0.03 0.17 -0.04 -0.03 0.18 0.11 0.18 0.30 -0.59 0.01 -0.11 -0.06 -0.01 -0.14 -0.09 0.01 -0.17 -0.02 -0.03 -0.06 0.14 0.03 -0.07 0.21 -0.04 -0.03 0.05 0.02 0.01 -0.01 0.07 -0.04 -0.04 -0.03 -0.01 -0.01 0.05 0.06 0.03 -0.01 -0.02 0.04 -0.01 0.01 0.05 -0.00 -0.01 0.05 0.00 -0.01 0.01 0.01 -0.04 -0.05 0.08 -0.11 -0.16 -0.01 0.02 -0.01 -0.02 -0.05 -0.01 0.39 -0.05 0.74 0.35 0.06 -0.01 -0.02 0.02 -0.01 0.04 0.09 -0.08 -0.01 -0.04 0.04 0.03 0.03 0.12 0.15 -0.05 -0.19 -0.01 0.03 0.01 0.01 0.04 0.02 0.01 0.05 -0.01 0.02 0.01 -0.05 0.03 0.01 -0.02 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 -0.02 -0.03 -0.04 0.01 -0.06 -0.07 0.00 0.00 0.00 -0.00 0.01 0.03 0.21 -0.08 0.48 -0.47 -0.04 0.01 -0.00 0.01 -0.01 0.03 0.05 -0.05 0.00 0.06 -0.07 -0.06 -0.07 -0.20 -0.31 0.02 0.48 -0.02 -0.03 -0.01 0.12 -0.07 -0.17 -0.02 -0.07 0.04 -0.03 -0.01 0.06 -0.08 -0.03 -0.01 -0.03 -0.02 0.07 0.03 0.01 0.01 0.03 -0.00 0.03 0.03 0.01 0.00 0.03 0.01 -0.02 -0.02 -0.01 0.04 -0.04 0.06 0.05 -0.04 -0.01 0.04 -0.04 0.05 -0.04 0.04 -0.06 0.05 -0.01 -0.01 0.05 0.01 0.02 -0.01 -0.00 -0.04 -0.03 -0.09 -0.07 -0.20 0.64 0.08 -0.02 -0.02 0.05 -0.05 -0.04 0.04 -0.04 0.01 -0.01 -0.05 -0.02 -0.08 -0.09 -0.23 -0.14 0.56 0.01 -0.01 0.01 0.17 -0.04 -0.14 0.02 -0.03 0.04 0.02 0.01 0.01 -0.06 0.01 -0.09 -0.00 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.02 -0.00 0.02 0.05 0.06 0.11 -0.08 0.11 0.00 -0.09 0.07 0.11 -0.08 0.06 -0.10 0.13 -0.06 0.15 -0.09 0.06 0.03 -0.14 0.00 -0.02 0.01 0.03 0.15 -0.04 0.17 0.26 0.26 0.50 0.02 0.00 0.06 -0.11 0.15 0.07 -0.11 0.14 0.02 0.01 -0.04 -0.01 -0.05 -0.09 -0.18 -0.08 0.42 0.01 -0.00 -0.01 -0.25 0.00 0.14 -0.00 -0.02 0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.04 0.01 -0.02 0.05 -0.03 -0.03 0.02 -0.03 -0.04 -0.07 -0.05 -0.02 0.03 -0.03 -0.04 0.03 0.02 0.22 -0.01 0.01 0.19 -0.02 -0.01 0.19 -0.04 -0.11 0.04 0.09 0.11 -0.10 0.04 0.05 -0.04 0.05 -0.01 -0.05 0.01 0.03 0.26 0.02 0.09 -0.20 0.10 -0.19 -0.04 0.03 -0.08 0.14 -0.06 -0.03 0.21 -0.08 -0.04 -0.03 0.02 -0.05 -0.06 -0.05 -0.08 0.02 -0.01 0.05 -0.03 -0.06 -0.50 0.08 0.47 0.02 0.02 -0.11 0.01 0.07 0.00 -0.01 0.10 0.03 0.02 0.05 0.06 -0.00 -0.07 0.03 0.04 -0.12 -0.07 -0.03 0.01 0.08 -0.01 -0.08 -0.02 0.01 0.11 -0.02 0.01 0.09 -0.03 -0.07 0.00 -0.03 0.03 -0.06 0.07 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.07 0.12 0.02 0.00 -0.01 0.00 -0.06 -0.01 0.00 0.02 0.01 0.00 0.04 0.04 0.03 -0.01 -0.01 0.02 0.02 0.06 0.08 0.11 -0.03 -0.14 -0.04 -0.01 0.08 0.66 -0.15 -0.61 0.03 -0.10 0.14 -0.01 0.02 -0.05 -0.04 0.03 -0.06 -0.02 -0.01 -0.02 -0.00 -0.02 0.01 0.01 -0.04 -0.03 -0.01 0.00 0.03 -0.01 -0.03 -0.01 -0.23 -0.00 -0.07 -0.16 0.00 0.04 -0.31 -0.09 -0.18 0.10 -0.11 0.02 -0.05 0.03 -0.03 -0.05 0.04 -0.01 0.02 0.00 -0.00 -0.12 0.02 0.00 -0.02 0.01 0.05 -0.07 -0.03 -0.02 0.03 -0.05 0.02 0.05 -0.00 0.07 -0.05 -0.14 0.07 0.01 -0.00 0.08 0.07 -0.25 0.08 0.15 -0.26 -0.06 0.26 -0.16 0.10 0.09 -0.19 -0.17 0.08 0.34 0.07 -0.02 0.36 -0.00 0.04 0.25 0.06 0.02 0.03 -0.00 -0.01 0.06 0.02 0.02 -0.02 -0.05 0.02 0.02 0.03 -0.01 0.01 0.07 -0.01 0.03 0.09 -0.01 -0.01 0.04 0.06 -0.07 0.00 -0.01 0.03 -0.02 -0.08 0.10 0.09 0.08 0.02 0.00 0.01 -0.02 0.04 -0.05 -0.11 0.04 -0.06 0.01 0.01 0.06 -0.03 -0.05 0.08 -0.00 -0.06 0.02 -0.03 0.04 -0.16 -0.44 -0.33 -0.37 0.49 -0.23 -0.04 -0.00 -0.01 0.01 -0.00 -0.04 -0.01 0.00 -0.05 -0.00 0.02 -0.01 0.23 -0.03 0.18 0.02 0.14 -0.16 -0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.05 -0.01 0.00 -0.01 -0.00 0.05 0.02 0.02 0.17 -0.01 0.03 0.17 0.03 -0.00 0.12 0.02 0.14 -0.25 -0.02 0.03 -0.01 0.09 -0.07 -0.01 0.03 0.01 -0.01 0.02 -0.01 0.10 0.03 0.17 -0.04 -0.22 0.00 0.00 0.10 -0.07 -0.11 -0.03 -0.26 -0.11 -0.02 0.01 -0.01 0.14 0.35 0.17 0.30 -0.35 0.09 -0.11 -0.00 -0.07 -0.18 -0.02 -0.06 -0.09 -0.03 -0.06 0.02 0.05 0.03 -0.21 0.12 -0.13 0.04 -0.06 0.29 0.02 -0.01 -0.01 0.02 0.00 -0.06 -0.06 0.00 0.02 0.01 -0.04 0.03 0.04 -0.01 -0.10 0.03 -0.09 -0.15 0.02 -0.04 -0.06 -0.02 0.16 -0.11 0.03 -0.04 -0.01 -0.06 0.07 0.24 0.20 -0.08 0.08 0.09 0.06 0.08 -0.01 -0.29 0.16 -0.50 -0.24 0.03 -0.08 0.06 0.08 -0.05 0.05 -0.00 0.01 0.01 0.00 0.12 0.22 -0.04 0.19 -0.13 -0.04 0.01 0.01 0.02 0.04 0.03 0.03 -0.01 0.04 0.00 0.00 -0.03 -0.01 -0.16 0.06 -0.06 -0.00 -0.15 0.19 0.01 0.01 0.01 -0.08 0.10 -0.14 -0.16 -0.13 -0.07 0.07 0.10 0.13 0.11 -0.06 -0.05 0.07 -0.06 -0.12 0.11 -0.08 0.01 -0.15 0.27 -0.14 0.02 -0.05 0.03 0.30 -0.32 -0.21 -0.00 0.03 -0.02 0.10 -0.06 -0.04 0.19 0.45 -0.10 -0.01 0.05 -0.01 -0.07 0.04 0.06 -0.24 -0.19 0.09 0.00 -0.02 0.02 -0.05 -0.15 -0.12 -0.12 0.15 -0.08 -0.09 -0.04 -0.05 0.02 -0.09 -0.21 -0.06 -0.08 -0.03 0.02 0.08 0.02 0.05 0.09 0.06 0.05 0.10 0.07 0.01 0.01 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 -0.00 -0.02 0.02 -0.13 0.03 -0.01 -0.12 0.03 0.03 -0.14 0.05 -0.03 -0.05 0.22 -0.23 -0.01 -0.01 0.01 0.28 -0.30 -0.21 0.03 0.04 -0.02 -0.10 0.03 -0.01 0.19 0.49 -0.08 -0.18 0.04 0.00 0.02 -0.02 -0.02 -0.19 -0.27 0.08 0.00 0.01 -0.00 -0.01 -0.03 -0.10 -0.05 0.10 -0.06 0.14 0.02 0.07 0.14 0.08 0.20 0.09 0.09 0.03 -0.03 -0.09 -0.04 -0.03 -0.05 0.02 -0.03 -0.12 0.02 0.02 0.01 0.00 0.03 0.01 -0.03 -0.05 0.02 0.02 0.00 -0.04 0.03 -0.00 -0.13 -0.06 0.04 -0.04 -0.03 0.04 -0.07 -0.03 -0.01 -0.13 0.19 0.02 0.03 -0.02 -0.16 0.23 0.32 0.08 0.16 -0.16 -0.04 -0.18 -0.19 -0.13 -0.40 0.10 -0.20 0.30 -0.06 -0.06 0.00 0.08 0.10 0.19 -0.03 -0.01 0.02 -0.01 0.04 0.15 0.08 0.13 -0.12 -0.00 0.03 -0.02 0.00 0.04 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.02 0.01 -0.12 0.04 -0.07 0.04 -0.08 0.20 0.02 0.00 -0.05 0.12 -0.06 -0.01 -0.11 0.15 0.06 -0.06 -0.14 0.09 0.00 -0.03 0.00 0.02 0.08 0.02 0.01 -0.02 0.02 0.08 -0.45 0.47 -0.03 -0.03 0.02 0.07 -0.15 -0.33 0.03 0.02 -0.01 0.03 -0.05 -0.05 0.05 0.32 -0.15 -0.15 0.05 0.03 0.02 0.03 -0.04 0.16 0.33 0.16 -0.01 0.00 -0.01 0.01 0.06 0.10 0.06 -0.09 0.05 -0.00 0.01 -0.01 -0.06 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.02 0.09 -0.08 -0.02 -0.02 0.07 -0.21 -0.00 -0.02 0.02 -0.01 0.00 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.02 0.01 -0.01 0.00 0.01 0.04 0.01 -0.02 -0.06 0.00 0.04 -0.16 0.14 -0.01 -0.00 0.01 -0.04 0.01 -0.09 -0.04 0.04 -0.01 0.04 -0.03 -0.03 -0.02 0.01 -0.04 0.09 0.14 0.04 0.00 0.00 -0.00 0.08 0.13 0.04 0.03 -0.01 0.02 0.04 -0.03 -0.31 -0.05 0.15 -0.12 -0.01 -0.02 -0.00 0.16 0.09 0.14 -0.06 0.12 -0.14 -0.01 -0.01 -0.03 -0.32 0.26 0.04 0.05 -0.25 0.63 0.02 -0.02 0.03 -0.02 0.03 -0.01 0.01 -0.05 0.03 0.03 0.00 -0.04 -0.01 -0.03 -0.00 0.02 0.00 0.04 0.07 0.10 0.01 -0.09 0.20 -0.13 0.00 0.00 -0.01 -0.05 0.07 0.14 -0.07 0.13 -0.04 -0.13 -0.07 -0.16 -0.04 -0.16 0.06 -0.03 0.41 0.14 -0.01 -0.01 0.03 -0.07 -0.15 -0.09 -0.01 -0.01 -0.00 0.00 0.02 0.05 0.01 -0.05 0.05 0.02 0.01 0.01 -0.19 -0.14 -0.20 0.11 -0.17 0.16 0.01 0.02 0.02 0.19 -0.12 0.01 -0.08 0.12 -0.46 0.07 -0.06 0.06 -0.06 0.09 -0.08 -0.04 -0.12 0.17 0.14 -0.03 -0.10 -0.03 -0.01 0.01 0.02 0.11 0.06 -0.02 -0.02 0.00 -0.20 0.25 -0.09 -0.00 -0.01 -0.00 0.04 -0.04 -0.01 0.24 0.07 -0.20 0.02 -0.09 -0.22 0.06 0.06 0.06 -0.06 0.33 -0.02 -0.00 -0.02 0.01 -0.18 -0.30 -0.05 0.02 0.00 -0.00 0.02 0.02 0.13 0.10 -0.07 -0.02 0.02 -0.02 -0.00 0.09 0.02 0.04 -0.06 0.03 -0.00 -0.01 0.01 -0.00 -0.08 0.00 -0.08 0.06 0.03 0.21 -0.16 -0.16 -0.03 -0.28 -0.27 -0.01 0.21 0.05 0.16 -0.02 0.29 0.03 0.01 0.07 0.02 0.07 0.14 0.05 -0.00 0.07 -0.01 -0.10 -0.11 0.24 -0.03 -0.02 -0.00 0.05 -0.07 0.13 -0.11 -0.27 -0.28 0.01 0.07 -0.12 -0.02 0.02 -0.01 0.11 -0.36 -0.36 0.02 0.00 -0.03 0.03 0.01 -0.02 0.03 -0.01 0.00 -0.03 -0.13 -0.02 -0.10 0.11 -0.01 -0.01 0.01 0.00 -0.04 -0.01 -0.03 -0.03 -0.02 0.04 -0.00 -0.01 -0.02 0.06 -0.04 0.02 0.08 0.07 0.14 0.10 -0.12 -0.17 -0.19 0.12 0.18 -0.13 0.19 0.04 0.32 -0.04 0.13 0.00 0.01 0.01 -0.04 -0.02 -0.03 -0.03 -0.07 -0.01 0.11 -0.02 -0.11 0.00 -0.00 0.00 -0.02 0.01 -0.04 -0.01 0.01 0.00 0.04 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.00 0.01 0.06 0.05 0.00 0.01 -0.00 -0.06 -0.09 0.21 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.08 0.04 0.05 -0.32 0.05 0.15 -0.03 -0.01 -0.01 0.20 -0.34 -0.26 0.35 0.52 0.38 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.01 0.05 0.08 0.03 -0.09 -0.20 -0.06 -0.15 0.07 0.10 0.00 0.00 -0.00 0.02 -0.01 0.09 -0.01 0.01 -0.00 0.15 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.01 0.00 0.01 -0.04 -0.11 -0.07 -0.01 0.00 -0.02 -0.03 -0.01 0.19 0.01 -0.08 0.09 -0.04 -0.02 -0.01 0.49 0.28 0.35 -0.11 0.31 -0.37 0.01 -0.02 0.02 0.16 -0.03 0.17 -0.04 0.04 -0.21 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.02 0.02 -0.24 -0.13 -0.20 -0.03 -0.02 0.15 0.53 -0.10 -0.52 0.01 -0.01 0.00 -0.08 0.05 -0.19 0.00 0.01 -0.02 0.02 0.03 0.08 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.04 -0.02 0.01 0.04 0.24 0.29 -0.00 -0.00 -0.01 0.00 0.01 0.02 0.00 -0.03 0.03 -0.01 -0.01 -0.01 0.09 0.05 0.07 0.07 0.05 -0.13 0.00 -0.00 0.01 0.02 0.05 0.12 -0.08 -0.07 -0.15 -0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.03 0.02 -0.00 0.01 0.01 0.00 0.01 -0.08 0.02 -0.07 -0.02 -0.03 0.07 0.14 -0.14 0.02 -0.03 -0.01 -0.04 0.32 -0.23 0.71 -0.01 0.00 0.00 0.03 -0.01 0.00 0.05 0.10 0.01 0.07 0.01 -0.00 0.00 0.01 -0.01 -0.04 0.06 0.21 -0.02 -0.00 0.02 0.11 0.19 -0.36 0.05 -0.05 -0.01 0.00 -0.00 -0.01 0.02 0.02 0.03 -0.04 0.02 0.01 0.00 -0.01 0.01 0.04 -0.07 -0.06 0.03 0.10 -0.07 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.04 -0.00 -0.04 0.01 0.05 0.05 0.07 -0.08 0.02 -0.01 -0.00 -0.02 0.17 -0.12 0.37 0.00 0.01 0.01 -0.03 -0.00 -0.01 0.03 0.06 0.01 -0.03 0.01 0.02 0.00 0.01 -0.01 -0.02 0.04 0.11 0.03 0.00 -0.04 -0.20 -0.36 0.68 -0.10 0.09 0.02 0.00 0.00 0.01 -0.08 -0.04 -0.05 0.11 -0.04 -0.02 -0.01 0.01 -0.02 -0.08 0.14 0.11 -0.05 -0.18 0.16 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.03 -0.19 0.03 0.04 -0.00 -0.09 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.21 0.31 -0.10 0.02 0.17 -0.02 -0.00 -0.02 -0.03 0.43 0.45 -0.00 0.00 0.00 0.07 0.06 -0.11 0.01 0.00 0.00 0.02 0.02 -0.04 0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.01 0.02 -0.02 0.01 -0.00 0.01 -0.06 -0.00 -0.08 -0.02 -0.03 -0.03 -0.00 -0.05 0.07 -0.23 -0.22 -0.02 -0.04 0.21 -0.28 0.29 -0.13 -0.03 -0.00 0.00 0.00 0.18 -0.39 0.14 0.17 0.17 -0.29 0.07 -0.02 -0.06 -0.01 -0.01 0.01 0.08 -0.09 0.07 0.01 0.01 -0.01 -0.34 0.12 0.18 0.01 0.11 -0.06 0.03 -0.04 -0.04 -0.01 0.01 0.01 0.19 0.14 -0.30 -0.01 0.00 -0.01 0.03 0.09 -0.03 0.03 -0.10 0.08 -0.01 -0.01 0.02 0.04 -0.01 -0.03 0.05 0.02 -0.07 -0.01 -0.01 -0.03 0.23 0.08 0.41 0.09 0.10 0.13 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.11 0.27 -0.08 -0.05 0.04 0.26 -0.06 0.01 0.05 0.01 0.01 -0.00 -0.06 0.06 -0.05 -0.00 -0.01 0.02 0.12 -0.08 -0.20 -0.01 -0.08 0.04 -0.03 0.10 0.09 0.01 -0.00 -0.01 -0.12 -0.10 0.19 -0.02 0.00 -0.02 0.05 0.13 -0.05 0.05 -0.14 0.11 0.01 0.00 0.01 -0.09 -0.07 -0.10 0.15 -0.06 -0.04 -0.03 -0.01 -0.04 0.33 0.11 0.58 0.14 0.16 0.22 0.01 -0.04 0.02 0.01 0.01 0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.07 -0.00 -0.05 -0.18 -0.33 -0.01 -0.09 -0.01 0.13 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.07 0.01 0.42 0.03 0.42 -0.00 -0.01 0.00 0.05 -0.42 -0.29 0.01 0.00 -0.00 0.00 -0.03 -0.04 -0.01 -0.00 -0.00 0.01 0.03 -0.01 0.02 -0.04 0.03 0.02 0.02 -0.00 -0.18 -0.06 -0.07 -0.08 -0.06 0.17 0.00 -0.00 -0.02 0.08 0.10 0.24 0.01 -0.03 0.06 -0.02 0.12 -0.09 -0.03 -0.04 -0.00 0.01 -0.03 0.05 0.04 -0.03 -0.00 0.01 -0.01 0.00 -0.07 -0.32 -0.12 0.12 0.23 0.04 -0.16 -0.05 0.25 0.02 0.01 -0.01 -0.09 0.10 -0.07 0.01 0.02 -0.01 -0.35 0.12 0.22 -0.00 -0.13 0.08 0.03 -0.11 -0.09 0.03 0.03 -0.04 -0.33 -0.23 0.52 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.09 0.02 0.02 0.07 0.03 -0.10 -0.00 -0.00 0.00 -0.01 -0.04 -0.06 0.03 0.05 0.04 -0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.07 0.18 -0.06 0.05 0.35 0.46 -0.04 0.03 0.02 -0.00 -0.00 0.01 0.03 -0.04 0.00 0.00 0.01 0.03 -0.16 -0.04 -0.25 0.00 0.05 -0.03 -0.01 -0.20 -0.10 0.00 -0.01 0.02 0.16 0.07 -0.30 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.10 0.02 0.01 0.37 0.01 -0.30 -0.02 -0.00 0.01 -0.02 -0.13 -0.18 0.08 0.14 0.10 -0.02 0.12 -0.06 -0.02 -0.03 0.00 0.00 -0.02 0.03 0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.31 -0.30 -0.31 -0.16 -0.08 0.38 -0.13 0.05 0.12 -0.01 -0.00 0.00 0.03 -0.03 0.02 -0.01 0.00 -0.06 0.17 0.12 0.46 -0.00 0.03 -0.02 0.04 0.04 -0.03 0.03 0.01 0.01 0.13 -0.01 -0.32 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.04 -0.01 -0.01 0.24 -0.04 -0.12 -0.01 0.00 0.01 -0.00 -0.07 -0.10 0.02 0.05 0.00 0.07 -0.08 0.13 -0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.03 0.03 0.12 0.13 0.06 -0.05 -0.10 -0.10 0.10 -0.02 -0.12 0.01 0.00 -0.01 0.05 -0.07 0.15 0.05 -0.09 -0.20 0.10 0.03 -0.25 0.03 0.06 0.00 0.00 -0.09 -0.19 -0.01 0.00 -0.01 0.03 0.01 -0.04 -0.00 0.01 -0.00 -0.00 0.01 0.03 0.06 -0.07 0.02 0.00 0.01 0.00 -0.06 -0.02 -0.03 -0.09 -0.01 0.07 -0.00 -0.00 -0.01 0.04 0.07 0.15 0.02 -0.01 0.03 -0.47 0.30 0.54 0.05 0.00 -0.03 0.03 0.01 -0.06 0.16 -0.09 -0.04 0.01 -0.02 0.02 0.14 0.22 0.13 0.06 0.04 -0.15 0.05 -0.02 -0.06 0.00 0.01 -0.00 -0.03 0.05 -0.03 -0.03 -0.04 -0.08 -0.11 -0.02 -0.32 -0.04 -0.11 0.02 0.06 -0.23 -0.20 -0.01 -0.01 -0.01 -0.11 -0.01 0.27 -0.01 -0.00 -0.01 -0.01 -0.06 0.12 -0.04 0.02 0.01 -0.00 -0.00 -0.00 0.03 0.02 0.02 -0.22 0.01 0.11 0.01 0.01 -0.01 0.03 0.02 0.06 -0.03 -0.07 -0.01 0.51 0.31 0.25 -0.14 -0.14 -0.02 -0.03 -0.01 -0.03 -0.09 0.02 -0.01 -0.01 -0.00 0.00 0.23 0.08 0.22 -0.02 -0.18 -0.36 0.08 -0.02 -0.08 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.22 -0.02 0.09 -0.00 -0.02 0.01 0.02 -0.05 -0.04 -0.01 -0.00 -0.01 -0.08 -0.01 0.17 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.03 -0.11 -0.04 -0.07 0.61 -0.03 -0.36 -0.02 -0.00 0.01 -0.00 -0.14 -0.17 0.08 0.14 0.09 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 0.00 -0.08 -0.19 -0.09 -0.07 -0.15 -0.04 -0.05 -0.01 0.09 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.10 -0.02 0.08 0.03 0.19 -0.00 -0.01 0.00 -0.04 0.74 0.49 0.01 0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 -0.02 -0.03 0.12 -0.01 -0.06 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 0.03 0.05 -0.00 0.17 -0.09 -0.01 -0.02 0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.03 -0.03 -0.05 0.42 0.24 0.35 0.07 0.37 0.34 0.07 0.00 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.02 0.18 0.09 0.50 0.01 0.01 0.00 0.01 0.12 0.06 -0.01 -0.01 -0.01 -0.02 0.04 0.10 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.09 0.05 0.07 -0.08 -0.05 0.09 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.02 -0.01 -0.11 0.10 -0.01 0.01 -0.06 -0.02 -0.49 0.46 0.27 -0.00 0.00 -0.00 -0.03 0.01 0.01 0.27 0.56 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.07 0.11 0.07 -0.00 0.01 0.00 -0.05 -0.11 -0.05 0.09 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.09 0.08 0.05 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.05 0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.06 -0.02 0.28 0.58 0.27 -0.46 0.41 0.01 0.01 -0.00 0.01 -0.07 -0.07 -0.10 -0.08 0.14 -0.11 0.01 -0.01 0.00 -0.12 0.09 0.02 0.05 0.12 -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 -0.01 -0.00 -0.01 -0.02 0.11 -0.01 0.08 0.05 0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.11 -0.02 -0.04 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.02 0.00 -0.09 -0.18 -0.07 0.13 -0.11 -0.01 0.04 -0.02 0.04 -0.26 -0.25 -0.37 -0.31 0.56 -0.42 0.01 -0.01 0.01 -0.10 0.08 -0.00 0.02 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 0.00 -0.01 0.00 -0.07 0.11 -0.06 0.04 0.00 -0.08 -0.39 0.40 -0.05 -0.01 0.01 0.00 0.12 -0.11 -0.03 0.00 -0.00 -0.00 -0.07 0.02 0.08 -0.06 -0.10 -0.01 -0.00 0.01 0.00 0.01 -0.05 -0.01 0.24 0.50 0.30 -0.00 -0.01 -0.00 0.03 0.07 0.01 -0.04 0.03 0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 0.05 -0.03 -0.01 0.03 -0.00 0.24 -0.22 -0.05 -0.10 -0.26 0.11 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.02 -0.21 0.22 -0.03 -0.00 0.00 0.00 0.06 -0.05 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.01 0.12 0.26 0.17 0.00 0.01 0.00 -0.05 -0.11 -0.00 0.06 -0.04 -0.01 -0.01 0.01 -0.01 0.05 0.05 0.07 0.08 -0.13 0.08 0.01 -0.05 0.00 -0.46 0.41 0.10 0.20 0.50 -0.20 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.02 -0.40 0.24 -0.21 0.38 0.46 -0.45 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.33 -0.10 0.16 0.01 0.01 -0.00 0.00 0.02 0.01 0.00 0.00 0.01 -0.00 -0.05 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.09 0.04 0.06 0.00 -0.05 0.03 0.00 -0.00 0.00 -0.03 0.02 0.00 0.01 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 0.04 -0.03 -0.01 -0.14 0.60 -0.10 -0.05 -0.28 -0.11 0.08 -0.06 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.57 0.18 0.34 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.00 0.00 0.01 -0.02 -0.08 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 0.03 0.06 -0.07 0.04 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 0.01 -0.05 -0.54 -0.08 0.67 -0.33 0.14 -0.06 0.00 0.02 0.03 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.07 -0.30 0.07 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.07 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.05 -0.04 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 0.03 0.03 0.02 -0.07 -0.61 0.34 -0.19 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.12 0.62 -0.17 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.01 -0.02 -0.09 -0.08 -0.11 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.32 -0.04 0.38 0.47 -0.25 0.13 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 0.63 -0.19 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.04 0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.15 0.09 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.01 -0.06 0.02 0.40 0.69 0.56 -0.00 -0.00 0.00 0.05 0.07 -0.03 -0.03 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.06 -0.01 0.00 -0.00 -0.05 -0.02 -0.03 0.00 0.01 0.00 -0.07 -0.10 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.05 0.03 -0.02 0.80 -0.51 0.27 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 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.13 0.07 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.07 -0.06 -0.03 -0.04 0.03 0.55 0.68 -0.44 -0.08 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 -0.04 -0.03 -0.03 -0.03 -0.05 0.00 0.65 0.70 -0.09 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.17 0.06 0.07 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.10 -0.07 0.03 -0.01 0.00 0.00 0.10 -0.05 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.07 -0.08 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.03 0.00 0.86 -0.41 0.07 -0.15 -0.13 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.08 0.10 -0.06 -0.10 0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.21 0.21 0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.08 -0.04 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 0.02 -0.05 0.02 0.02 0.02 0.07 -0.03 0.81 -0.39 -0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.55 0.57 0.49 -0.00 -0.00 0.00 0.04 0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.04 -0.03 -0.03 0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.04 0.02 -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 0.02 -0.01 -0.01 -0.01 -0.03 0.01 -0.30 0.14 0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.05 0.00 0.01 -0.00 -0.04 0.02 0.02 0.06 -0.52 0.84 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.07 0.07 0.04 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.02 -0.00 0.03 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.02 0.14 -0.09 0.00 0.49 0.51 0.31 0.01 -0.03 0.01 -0.13 0.54 -0.24 0.01 0.01 0.02 -0.00 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 -0.00 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 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 0.03 0.00 -0.04 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 0.01 -0.10 0.07 -0.00 -0.37 -0.39 -0.23 0.01 -0.05 0.02 -0.17 0.71 -0.31 0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 0.10 0.15 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.81 -0.37 -0.39 0.00 -0.03 0.05 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.06 -0.06 -0.03 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -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 2269.76201 3129.37624 4574.58483 0.99993 0.01171 -1.9E-4 -0.01171 0.99993 -0.0024 1.6E-4 0.0024 1.0 asymmetric 1 0.03816 0.02768 0.01893 0.79512 0.57671 0.39451 497885.4 43.56 63.96 65.79 79.55 101.25 107.62 122.47 160.48 174.66 202.18 219.56 282.39 295.11 310.17 321.89 335.96 352.85 379.69 409.87 436.67 493.68 513.21 520.05 536.03 546.75 569.21 673.82 687.89 717.34 733.97 745.77 803.77 814.24 841.60 931.59 938.83 1071.70 1158.04 1173.13 1279.83 1332.81 1409.57 1445.68 1482.29 1504.85 1566.95 1706.80 2085.35 2354.26 2357.54 2378.55 2457.30 2479.81 2527.37 2574.26 3677.25 3760.15 4120.14 4497.10 4971.29 5092.38 5250.18 5294.59 5408.31 5431.48 5588.63 5595.34 5595.60 5601.72 0.189635 0.209963 0.210907 0.140755 -859.840012 -859.819684 -859.818739 -859.888891 131.754 69.400 147.646 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.852 129.976 63.438 74.100 1 0.594 1.984 5.811 2 0.595 1.980 5.050 3 0.595 1.979 4.994 4 0.596 1.975 4.619 5 0.598 1.968 4.143 6 0.599 1.966 4.023 7 0.601 1.959 3.769 8 0.607 1.940 3.242 9 0.609 1.931 3.078 10 0.615 1.913 2.797 11 0.619 1.900 2.640 12 0.636 1.845 2.168 13 0.640 1.833 2.087 14 0.645 1.817 1.996 15 0.649 1.805 1.929 16 0.654 1.790 1.852 17 0.660 1.771 1.765 18 0.670 1.739 1.636 19 0.683 1.702 1.504 20 0.695 1.667 1.398 21 0.722 1.589 1.198 22 0.732 1.561 1.136 23 0.736 1.552 1.116 24 0.744 1.528 1.069 25 0.750 1.513 1.039 26 0.762 1.480 0.979 27 0.826 1.320 0.742 28 0.835 1.299 0.715 29 0.854 1.253 0.662 30 0.865 1.228 0.633 31 0.873 1.209 0.614 32 0.914 1.121 0.527 33 0.922 1.105 0.512 34 0.942 1.064 0.476 0.180751e-64 -64.742919 -149.076080 0.303973e+23 22.482834 51.768639 0.833529e-79 -79.079079 -182.086309 1 0.683889e+01 0.834986 1.922626 2 0.465233e+01 0.667671 1.537369 3 0.452257e+01 0.655385 1.509079 4 0.373675e+01 0.572494 1.318215 5 0.293045e+01 0.466934 1.075155 6 0.275536e+01 0.440178 1.013547 7 0.241750e+01 0.383367 0.882736 8 0.183559e+01 0.263777 0.607368 9 0.168290e+01 0.226058 0.520518 10 0.144681e+01 0.160411 0.369359 11 0.132775e+01 0.123117 0.283487 12 0.101737e+01 0.007479 0.017221 13 0.970219e+00 -0.013130 -0.030233 14 0.919238e+00 -0.036572 -0.084210 15 0.882745e+00 -0.054165 -0.124719 16 0.842202e+00 -0.074584 -0.171735 17 0.797614e+00 -0.098207 -0.226130 18 0.734584e+00 -0.133959 -0.308451 19 0.673157e+00 -0.171884 -0.395777 20 0.625378e+00 -0.203858 -0.469399 21 0.540083e+00 -0.267540 -0.616033 22 0.514982e+00 -0.288208 -0.663623 23 0.506599e+00 -0.295335 -0.680035 24 0.487815e+00 -0.311745 -0.717820 25 0.475790e+00 -0.322585 -0.742779 26 0.451961e+00 -0.344899 -0.794159 27 0.360669e+00 -0.442891 -1.019794 28 0.350375e+00 -0.455467 -1.048751 29 0.330060e+00 -0.481407 -1.108482 30 0.319267e+00 -0.495846 -1.141727 31 0.311880e+00 -0.506012 -1.165136 32 0.278576e+00 -0.555056 -1.278063 33 0.273046e+00 -0.563764 -1.298115 34 0.259216e+00 -0.586339 -1.350095 0.140176e+09 8.146674 18.758410 1 0.735715e+01 0.866709 1.995672 2 0.517912e+01 0.714256 1.644636 3 0.505012e+01 0.703302 1.619412 4 0.427005e+01 0.630433 1.451625 5 0.347280e+01 0.540679 1.244961 6 0.330035e+01 0.518561 1.194030 7 0.296867e+01 0.472562 1.088114 8 0.240247e+01 0.380659 0.876499 9 0.225560e+01 0.353263 0.813418 10 0.203077e+01 0.307660 0.708414 11 0.191878e+01 0.283024 0.651687 12 0.163360e+01 0.213145 0.490784 13 0.159148e+01 0.201801 0.464663 14 0.154642e+01 0.189328 0.435944 15 0.151451e+01 0.180273 0.415095 16 0.147944e+01 0.170098 0.391664 17 0.144138e+01 0.158777 0.365598 18 0.138860e+01 0.142578 0.328297 19 0.133853e+01 0.126630 0.291576 20 0.130069e+01 0.114172 0.262891 21 0.123600e+01 0.092017 0.211877 22 0.121778e+01 0.085569 0.197029 23 0.121179e+01 0.083427 0.192097 24 0.119854e+01 0.078654 0.181107 25 0.119020e+01 0.075620 0.174121 26 0.117399e+01 0.069666 0.160412 27 0.111651e+01 0.047862 0.110206 28 0.111054e+01 0.045535 0.104849 29 0.109912e+01 0.041043 0.094506 30 0.109324e+01 0.038715 0.089144 31 0.108930e+01 0.037146 0.085531 32 0.107237e+01 0.030344 0.069869 33 0.106970e+01 0.029261 0.067375 34 0.106320e+01 0.026614 0.061282 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.204052e+07 6.309740 14.528714 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5852 0.6612 0.0005 0.8830 -58.5678 -63.2240 -67.7197 -1.4253 -0.3351 -1.7272 4.6027 -0.0535 -4.5492 -1.4253 -0.3351 -1.7272 37.8474 32.8054 9.8188 -39.6772 -46.3138 -29.2557 9.4633 -16.6635 -4.7440 -0.2506 -1334.7069 -981.1085 -282.0983 9.7843 -44.2640 -55.4021 -14.4039 -7.4587 -16.9711 -381.4280 -381.5709 -257.6402 43.5188 32.9978 -2.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0296463 1.3E-9 8.285E-6 0.1896345 0.2099628 -859.8196836 -859.8187394 -859.8888909 0.4432459,-1.0174076,0.5741617,-0.1124394,-1.4631872,3.3875262 C01 [X(B1F3H14O7)] 0.1953642 0.2720996 0.0920895 -1.0441476 -0.042854 0.1358494 -0.0287201 -0.6907779 -0.1523324 0.1493391 -0.1795015 -1.1659123 0.2881869 0.0411639 0.234499 0.0341463 0.2940503 -0.0599332 0.1601485 0.0282898 1.3240282 0.6251931 -0.362091 -0.432348 -0.3717721 0.6627509 0.4003482 -0.4129018 0.3444344 0.6721978 0.3547179 0.0116232 0.0807677 0.0486801 0.3451801 0.0493418 0.0822592 0.0634051 0.3282797 -0.7275969 0.0715733 0.001874 0.0894938 -0.732687 -0.1953354 -0.0040422 -0.1432537 -0.608134 0.3158519 0.0819853 0.1074652 0.0523785 0.5311195 0.2248967 0.0899578 0.1906108 0.410602 -0.8263925 -0.1893386 0.0850084 -0.2311016 -0.9604483 0.2200176 0.0901283 0.2398615 -0.9187571 1.1209264 0.4207562 -0.1194446 0.4081864 0.4814177 -0.0720042 -0.081442 -0.0575434 0.2694341 0.2687645 -0.0169173 0.0735358 -0.0456955 0.339874 0.0425863 0.0393295 0.0014155 0.2395601 0.2151633 -0.0067034 -0.0009074 -0.028619 0.314464 0.0271968 0.0329816 0.0263012 0.3315669 -0.7182227 0.0788486 -0.018615 0.0918479 -0.5629349 -0.0699152 -0.0146306 -0.1287917 -1.096644 0.6289606 -0.1360334 -0.2338912 -0.1459144 0.3488291 0.166586 -0.1971013 0.1332978 0.4478388 -0.738682 0.0041959 -0.1019507 0.0111529 -0.6027106 -0.1476661 -0.1267157 -0.198884 -0.6786216 0.2953887 -0.0730324 -0.0280782 -0.0641728 0.4416711 0.1920963 -0.0035499 0.2267137 0.4814216 0.2672574 -0.0664744 0.0303595 -0.0352917 0.2415796 0.0161717 0.0581134 0.0573274 0.3206894 -0.6577596 -0.05362 0.2208042 -0.0966098 -1.022795 -0.0557872 0.2564732 -0.0271813 -0.8321341 0.2391096 0.0148282 0.002065 0.0705814 0.2593888 -0.0245689 -0.0181087 -0.0062919 0.3503286 0.3929023 0.3299573 -0.1152567 0.3519241 0.8843901 -0.2227952 -0.15904 -0.2507791 0.3914305 -0.764184 -0.1642908 -0.0206652 -0.1677743 -0.943194 0.0143734 -0.0139082 0.0258712 -0.6440296 0.6326541 0.172057 0.1163849 0.1604367 0.3920117 0.0846694 0.1556122 0.1223815 0.3142009 0.3172973 -0.0840406 -0.0294049 -0.1008838 0.3700332 0.084679 -0.0745411 0.0752832 0.3738979 1.7513969 0.0784393 -0.1117303 0.082948 1.947271 0.1231825 -0.0857197 0.0769582 1.9129955 -0.6193298 -0.2678851 -0.0482193 -0.2684048 -1.0293565 -0.2580351 -0.0401437 -0.262781 -0.6375774 -1.0270231 0.1061886 -0.0508302 0.1387801 -0.607338 -0.0655837 -0.095558 -0.0502931 -0.5761302 -0.5904326 0.0516641 0.2227289 0.0444039 -0.7017892 -0.3221892 0.2130599 -0.3068506 -1.0105316 76.0946881|2.831356|74.4272052|-4.1634515|6.8686306|75.0952319 -0.000010648 0.000005134 -0.000015885 0.000013815 -0.000005608 0.000031566 0.000017054 -0.000008307 -0.000006566 0.000001736 -0.000000536 0.000006528 0.000007960 0.000003187 0.000000839 -0.000005743 -0.000003787 -0.000003948 -0.000002958 -0.000006221 0.000003824 0.000002222 0.000000492 0.000004385 -0.000004252 -0.000000302 -0.000002889 0.000002486 0.000002464 -0.000003343 -0.000014685 0.000004438 -0.000027999 0.000007847 -0.000002313 0.000006328 -0.000003700 -0.000014429 -0.000006760 0.000004826 0.000004084 0.000005083 -0.000007891 0.000002962 0.000000100 -0.000009511 -0.000002450 -0.000001013 0.000002460 0.000001486 0.000005350 0.000000940 0.000000272 0.000003089 -0.000006979 -0.000014733 0.000005424 0.000001401 0.000010882 -0.000007354 0.000002295 0.000007263 0.000002197 -0.000000536 0.000014784 -0.000014375 -0.000002989 0.000002143 0.000001881 0.000002626 -0.000001769 0.000001414 0.000002222 0.000000864 0.000012125 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; 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 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF140 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 809.2779880628 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) -0.0255226786 0.000000 1.031929 0.000000 1.027440 1.681839 0.000000 2.850078 1.969378 3.194940 0.000000 4.059193 3.392967 4.945987 2.944105 0.000000 4.043012 3.508836 4.880707 2.962810 0.974260 0.000000 2.525374 2.868083 2.987934 3.422753 3.848805 3.246334 0.000000 1.026594 1.622449 1.655022 2.942296 3.831740 3.585877 1.509005 0.000000 5.005417 4.293858 5.879435 3.622156 0.961263 1.553491 4.722773 4.789278 0.000000 3.185494 3.635536 3.699399 4.304528 4.220215 3.570485 0.960911 2.175309 5.044128 0.000000 2.538927 1.518404 3.047600 0.968779 2.708657 2.998385 3.652374 2.864775 3.427838 4.462926 0.000000 2.995024 2.062634 3.715469 1.533648 1.761397 2.217717 3.691124 3.130949 2.464710 4.372180 0.984819 0.000000 5.320313 5.720302 4.975183 5.689237 7.207410 6.469846 3.833001 4.632682 7.960097 4.112525 6.348627 6.747806 0.000000 5.030839 5.356179 4.869068 5.220024 6.451361 5.659840 3.199635 4.230719 7.167265 3.438759 5.889419 6.169758 0.972610 0.000000 6.255618 6.607577 5.903652 6.412564 7.920403 7.140977 4.687658 5.562369 8.619559 4.921865 7.134982 7.518948 0.961605 1.544911 0.000000 2.530533 3.042706 1.510319 4.080862 6.278799 6.133945 3.916886 2.926595 7.190460 4.624238 4.150450 4.955778 4.602134 4.790384 5.460693 0.000000 3.203538 3.574106 2.196232 4.525185 6.892473 6.835191 4.839450 3.766969 7.775854 5.567745 4.542275 5.426049 5.340248 5.606296 6.140491 0.961063 0.000000 2.965670 3.342953 2.067443 3.933272 6.298299 6.034942 3.754029 3.101499 7.180418 4.514619 4.235025 5.036698 3.802465 4.042015 4.610523 1.001748 1.590582 0.000000 3.929081 4.089228 3.296814 3.957761 6.370911 5.929776 3.799117 3.733606 7.164732 4.576165 4.585725 5.297199 2.761904 3.017773 3.407969 2.619089 3.114416 1.627809 0.000000 4.380400 4.670042 3.816070 4.609734 6.737070 6.181090 3.746600 3.989974 7.532030 4.376939 5.256097 5.866338 1.816003 2.234599 2.468813 3.179398 3.781165 2.234512 0.980008 0.000000 3.651390 3.627939 3.240558 3.173274 5.541132 5.078143 3.314189 3.372754 6.294101 4.162116 3.904234 4.541771 2.951195 2.895562 3.600206 2.995011 3.565356 2.127146 0.968931 1.529270 0.000000 3.457031 3.415234 3.840837 3.073847 3.621335 2.829598 1.459352 2.597430 4.342037 2.036831 3.623169 3.598178 3.645374 2.836167 4.327575 4.596501 5.449549 4.171406 3.672757 3.621039 2.929782 0.000000 4.602556 4.697054 4.800018 4.293564 4.904438 4.027376 2.366559 3.695309 5.528732 2.602604 4.949533 4.975239 2.781672 1.831889 3.266174 5.238557 6.104498 4.633088 3.767950 3.379816 3.174628 1.408685 0.000000 3.236502 2.935408 3.409172 2.063881 3.742217 3.182404 2.318779 2.720175 4.450985 3.182226 2.852727 3.126048 3.811036 3.231669 4.478176 3.982982 4.688789 3.462225 2.858443 3.141849 1.945183 1.430683 2.320871 0.000000 4.173128 3.917252 4.792340 3.319751 2.749298 1.801546 2.375844 3.389930 3.278267 2.650161 3.754583 3.364691 4.938174 4.050422 5.521431 5.770968 6.586474 5.439181 4.984572 4.996394 4.152384 1.415340 2.299375 2.313406 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:.567,1.9948,1.1145;1.2037,1.9785,.3026;-.3273,2.4201,.8407;1.4781,1.068,-1.4219;3.7368,-.2482,-.0678;3.0854,-.9685,.009;.1572,-.4881,1.3256;.3875,1.0031,1.31;4.5283,-.6305,-.4569;.2171,-1.0024,2.1351;2.042,1.6817,-.9281;2.812,1.1258,-.6673;-3.3636,-1.4629,.1655;-2.4941,-1.8955,.2176;-3.9598,-2.1111,-.2205;-1.7163,2.8274,.4094;-1.9272,3.6784,.0157;-2.1029,2.1087,-.1715;-2.4587,.8195,-1.0995;-2.9649,.1055,-.6586;-1.6207,.3909,-1.3296;.278,-1.3039,.1216;-.7134,-2.3038,.0823;.1146,-.4205,-.9918;1.5522,-1.914,.0351; 0.7951235 0.5767096 0.3945148 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= 1.64D-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 -860.029646318955 -860.029646319 1 8.574147133263e+02 -3.658935328018e+03 1.132238502988e+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. PT70.100S Tue Apr 25 03:43:08 2023 -24.65806 -24.64860 -24.64842 -19.19054 -19.14975 -19.14898 -19.14692 -19.14151 -19.13697 -19.12685 -6.86693 -1.20713 -1.16639 -1.16137 -1.09841 -1.04551 -1.03962 -1.03070 -1.02823 -1.02569 -1.01140 -0.60156 -0.59291 -0.59113 -0.56727 -0.56474 -0.55889 -0.55274 -0.54005 -0.52617 -0.51110 -0.50732 -0.46733 -0.44355 -0.43583 -0.43086 -0.42331 -0.42196 -0.41132 -0.40628 -0.40072 -0.39427 -0.38206 -0.37764 -0.37333 -0.34904 -0.34758 -0.34081 -0.33729 -0.33024 -0.32542 -0.01651 0.00554 0.01375 0.02211 0.04623 0.05401 0.07618 0.09121 0.09395 0.10099 0.10747 0.11303 0.12376 0.13391 0.13726 0.14377 0.14614 0.15518 0.16415 0.16602 0.17086 0.17566 0.18456 0.19139 0.19900 0.20367 0.20915 0.21811 0.22286 0.22717 0.23098 0.24053 0.24675 0.25047 0.25520 0.26142 0.26508 0.27776 0.28159 0.28335 0.29078 0.29226 0.29784 0.31547 0.31997 0.32259 0.32697 0.34492 0.35508 0.36203 0.36756 0.37396 0.37615 0.38470 0.40138 0.42575 0.43602 0.45146 0.47779 0.48523 0.49190 0.49401 0.50729 0.52268 0.52621 0.53270 0.54627 0.55604 0.56323 0.56988 0.57451 0.59702 0.61145 0.62082 0.62861 0.63925 0.64366 0.65554 0.69441 0.77028 0.90490 0.93074 0.94561 0.95497 0.96171 0.96945 0.97099 0.97750 0.99044 0.99286 0.99863 1.01557 1.02221 1.04396 1.05096 1.06280 1.07625 1.08092 1.08985 1.09565 1.10653 1.12302 1.17961 1.21645 1.23068 1.25097 1.25751 1.27200 1.28528 1.29911 1.30590 1.30973 1.32011 1.34311 1.35543 1.35899 1.36761 1.37343 1.37729 1.38366 1.40191 1.40543 1.41527 1.42491 1.42952 1.45568 1.45989 1.48318 1.48965 1.50118 1.50971 1.52550 1.54716 1.55349 1.57010 1.59142 1.60464 1.61503 1.65719 1.66412 1.66684 1.70116 1.71405 1.75963 1.76105 1.80083 1.81100 1.85639 1.88227 1.92548 1.98253 2.01167 2.02627 2.03840 2.04600 2.07020 2.12358 2.15891 2.18524 2.20828 2.22828 2.25612 2.26568 2.27792 2.31718 2.34299 2.36469 2.37377 2.39793 2.45545 2.46523 2.47175 2.48983 2.60595 2.61881 2.66110 2.66688 2.69017 2.70061 2.71925 2.74214 2.76362 2.84232 2.86365 3.06089 3.08380 3.08632 3.09109 3.11852 3.12365 3.13325 3.14418 3.15074 3.16007 3.18683 3.20306 3.20794 3.26632 3.28509 3.29705 3.31182 3.32613 3.32808 3.35481 3.49275 3.55043 3.65644 3.67129 3.69996 3.71498 3.74721 3.77937 3.80042 3.80183 3.81460 3.82767 3.83409 3.84977 3.85773 3.87044 3.87985 3.89214 3.89768 3.91436 3.91808 3.93028 3.95435 3.96095 4.08329 4.21574 4.24334 4.36128 4.65118 4.66095 4.94114 4.95172 4.97109 4.97432 5.00374 5.05887 5.11636 5.26021 5.32986 5.37318 5.37502 5.39391 5.43702 5.54753 5.59932 5.63585 5.64405 5.65156 5.66893 5.72124 5.77082 6.32238 6.33404 6.41096 6.41836 6.42197 6.46359 6.52752 6.62513 6.71124 14.54264 49.84421 49.86291 49.87398 49.88211 49.91883 49.92473 49.94129 66.82402 66.84539 66.86603 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 -0.659985 0.467797 0.505030 0.277687 -0.621917 0.299535 -0.806035 0.450293 0.288660 0.308106 -0.618758 0.386753 -0.608893 0.298616 0.274348 -0.709505 0.292739 0.417204 -0.609112 0.376275 0.261538 1.002007 -0.394246 -0.488802 -0.389335 -0.00000 0.5852 0.6612 0.0005 0.8830 -58.5678 -63.2240 -67.7197 -1.4253 -0.3351 -1.7272 4.6027 -0.0535 -4.5492 -1.4253 -0.3351 -1.7272 37.8474 32.8054 9.8188 -39.6772 -46.3138 -29.2557 9.4633 -16.6635 -4.7440 -0.2507 -1334.7067 -981.1084 -282.0983 9.7843 -44.2640 -55.4021 -14.4039 -7.4587 -16.9711 -381.4279 -381.5708 -257.6402 43.5188 32.9978 -2.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF140 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=1.908e-09 Dipole=0.195364,0.2720989,0.09209 Quadrupole=0.443246,-1.0174074,0.5741614,-0.1124384,-1.4631869,3.3875256 PG=C01 [X(B1F3H14O7)] 0 1.1406074289 1.9039353792 -0.906537958 0 1.4634845344 1.8632768065 0.0727350945 0 1.7468672367 1.3166395854 -1.4923412676 0 1.5265141402 0.6531370406 1.6251653682 0 -0.5468747631 2.4150053344 2.7497248611 0 -1.1253575907 1.6968595744 2.4353879587 0 -1.0400923262 0.6586887128 -0.6392852098 0 0.2151883207 1.4602054666 -0.8820580426 0 -0.768880234 2.5658762122 3.6727514733 0 -1.8963288578 0.9444956824 -0.9687147116 0 1.7351855229 1.5955519864 1.5424469867 0 1.0384235166 2.0327539072 2.0839689524 0 -0.87529956 -2.8598646665 -2.1507485974 0 -1.3727031782 -2.4214447966 -1.4391676152 0 -1.1642889839 -3.7770169872 -2.1503196375 0 2.4751460275 0.2902131723 -2.3272793301 0 3.4261713593 0.2891562933 -2.4658148558 0 2.2001410642 -0.626834591 -2.0325011956 0 1.6097947838 -1.9735232012 -1.334158122 0 0.8355586621 -2.3779559902 -1.778465616 0 1.2624341098 -1.7187641923 -0.466249359 0 -1.1417273033 -0.3135674723 0.4442727884 0 -1.860682169 -1.4550157471 0.0385703638 0 0.1958606239 -0.6853110632 0.7899877143 0 -1.7677794626 0.2448523832 1.5841908647 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 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF140 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 809.2779880628 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) -0.0255226786 0.000000 1.031929 0.000000 1.027440 1.681839 0.000000 2.850078 1.969378 3.194940 0.000000 4.059193 3.392967 4.945987 2.944105 0.000000 4.043012 3.508836 4.880707 2.962810 0.974260 0.000000 2.525374 2.868083 2.987934 3.422753 3.848805 3.246334 0.000000 1.026594 1.622449 1.655022 2.942296 3.831740 3.585877 1.509005 0.000000 5.005417 4.293858 5.879435 3.622156 0.961263 1.553491 4.722773 4.789278 0.000000 3.185494 3.635536 3.699399 4.304528 4.220215 3.570485 0.960911 2.175309 5.044128 0.000000 2.538927 1.518404 3.047600 0.968779 2.708657 2.998385 3.652374 2.864775 3.427838 4.462926 0.000000 2.995024 2.062634 3.715469 1.533648 1.761397 2.217717 3.691124 3.130949 2.464710 4.372180 0.984819 0.000000 5.320313 5.720302 4.975183 5.689237 7.207410 6.469846 3.833001 4.632682 7.960097 4.112525 6.348627 6.747806 0.000000 5.030839 5.356179 4.869068 5.220024 6.451361 5.659840 3.199635 4.230719 7.167265 3.438759 5.889419 6.169758 0.972610 0.000000 6.255618 6.607577 5.903652 6.412564 7.920403 7.140977 4.687658 5.562369 8.619559 4.921865 7.134982 7.518948 0.961605 1.544911 0.000000 2.530533 3.042706 1.510319 4.080862 6.278799 6.133945 3.916886 2.926595 7.190460 4.624238 4.150450 4.955778 4.602134 4.790384 5.460693 0.000000 3.203538 3.574106 2.196232 4.525185 6.892473 6.835191 4.839450 3.766969 7.775854 5.567745 4.542275 5.426049 5.340248 5.606296 6.140491 0.961063 0.000000 2.965670 3.342953 2.067443 3.933272 6.298299 6.034942 3.754029 3.101499 7.180418 4.514619 4.235025 5.036698 3.802465 4.042015 4.610523 1.001748 1.590582 0.000000 3.929081 4.089228 3.296814 3.957761 6.370911 5.929776 3.799117 3.733606 7.164732 4.576165 4.585725 5.297199 2.761904 3.017773 3.407969 2.619089 3.114416 1.627809 0.000000 4.380400 4.670042 3.816070 4.609734 6.737070 6.181090 3.746600 3.989974 7.532030 4.376939 5.256097 5.866338 1.816003 2.234599 2.468813 3.179398 3.781165 2.234512 0.980008 0.000000 3.651390 3.627939 3.240558 3.173274 5.541132 5.078143 3.314189 3.372754 6.294101 4.162116 3.904234 4.541771 2.951195 2.895562 3.600206 2.995011 3.565356 2.127146 0.968931 1.529270 0.000000 3.457031 3.415234 3.840837 3.073847 3.621335 2.829598 1.459352 2.597430 4.342037 2.036831 3.623169 3.598178 3.645374 2.836167 4.327575 4.596501 5.449549 4.171406 3.672757 3.621039 2.929782 0.000000 4.602556 4.697054 4.800018 4.293564 4.904438 4.027376 2.366559 3.695309 5.528732 2.602604 4.949533 4.975239 2.781672 1.831889 3.266174 5.238557 6.104498 4.633088 3.767950 3.379816 3.174628 1.408685 0.000000 3.236502 2.935408 3.409172 2.063881 3.742217 3.182404 2.318779 2.720175 4.450985 3.182226 2.852727 3.126048 3.811036 3.231669 4.478176 3.982982 4.688789 3.462225 2.858443 3.141849 1.945183 1.430683 2.320871 0.000000 4.173128 3.917252 4.792340 3.319751 2.749298 1.801546 2.375844 3.389930 3.278267 2.650161 3.754583 3.364691 4.938174 4.050422 5.521431 5.770968 6.586474 5.439181 4.984572 4.996394 4.152384 1.415340 2.299375 2.313406 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:.567,1.9948,1.1145;1.2037,1.9785,.3026;-.3273,2.4201,.8407;1.4781,1.068,-1.4219;3.7368,-.2482,-.0678;3.0854,-.9685,.009;.1572,-.4881,1.3256;.3875,1.0031,1.31;4.5283,-.6305,-.4569;.2171,-1.0024,2.1351;2.042,1.6817,-.9281;2.812,1.1258,-.6673;-3.3636,-1.4629,.1655;-2.4941,-1.8955,.2176;-3.9598,-2.1111,-.2205;-1.7163,2.8274,.4094;-1.9272,3.6784,.0157;-2.1029,2.1087,-.1715;-2.4587,.8195,-1.0995;-2.9649,.1055,-.6586;-1.6207,.3909,-1.3296;.278,-1.3039,.1216;-.7134,-2.3038,.0823;.1146,-.4205,-.9918;1.5522,-1.914,.0351; 0.7951235 0.5767096 0.3945148 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= 1.64D-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 -860.029646318955 -860.029646319 1 8.574147133263e+02 -3.658935328018e+03 1.132238502988e+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 7.6310 162.48 0.0293 0.000 51 52 0.65107 51 53 -0.18153 -859.749213521 2 Singlet-A 7.7293 160.41 0.0217 0.000 49 52 0.45898 49 54 0.11751 50 52 0.46288 50 53 -0.18774 3 Singlet-A 7.7830 159.30 0.0340 0.000 49 52 0.49200 50 52 -0.40839 50 53 0.18914 51 52 -0.13098 4 Singlet-A 7.9072 156.80 0.0455 0.000 48 52 0.60479 48 53 0.33696 5 Singlet-A 8.1870 151.44 0.0252 0.000 47 52 0.66363 47 53 0.12799 47 54 -0.11010 6 Singlet-A 8.2161 150.90 0.0709 0.000 46 52 0.58367 46 53 -0.11641 46 54 -0.20437 46 55 -0.13980 47 52 -0.11635 50 53 0.10737 7 Singlet-A 8.2819 149.70 0.0064 0.000 46 52 0.19411 50 52 -0.27525 50 53 -0.34012 50 55 0.22358 51 52 0.17106 51 53 0.37003 51 55 -0.13242 8 Singlet-A 8.4163 147.32 0.0135 0.000 50 52 0.16033 50 53 0.38879 50 55 -0.15518 51 52 0.11364 51 53 0.50624 51 54 0.11955 9 Singlet-A 8.5072 145.74 0.0145 0.000 50 54 0.11910 51 53 -0.10549 51 54 0.63672 51 55 0.16735 10 Singlet-A 8.5837 144.44 0.0106 0.000 48 52 -0.35733 48 53 0.55522 48 55 0.16155 48 56 0.13967 11 Singlet-A 8.6168 143.89 0.0064 0.000 49 52 0.14748 49 53 0.50611 49 54 -0.40986 49 55 0.13127 51 55 0.10218 12 Singlet-A 8.7060 142.41 0.0026 0.000 45 52 -0.13348 49 53 0.45421 49 54 0.42425 49 55 -0.12625 50 54 0.22412 13 Singlet-A 8.7387 141.88 0.0021 0.000 49 54 -0.16405 50 54 0.60465 51 54 -0.15856 51 55 0.23008 14 Singlet-A 8.7555 141.61 0.0016 0.000 45 52 0.15733 46 52 -0.12256 49 54 0.18610 50 54 -0.16526 51 53 0.16332 51 54 -0.13329 51 55 0.55553 15 Singlet-A 8.8217 140.54 0.0240 0.000 45 52 0.65342 45 54 0.10283 50 54 0.12450 51 55 -0.14813 16 Singlet-A 8.8740 139.72 0.0088 0.000 46 52 0.22834 46 53 0.18988 46 54 0.35391 46 55 0.17793 46 56 -0.15591 49 55 -0.12845 50 53 0.19896 50 55 0.37579 17 Singlet-A 8.8954 139.38 0.0011 0.000 46 52 -0.16330 46 53 -0.12458 46 54 -0.27749 46 55 -0.14675 46 56 0.11280 49 55 0.10116 50 53 0.27591 50 55 0.46564 18 Singlet-A 8.9319 138.81 0.0037 0.000 44 52 -0.15157 47 52 -0.13661 47 53 0.64671 47 55 0.14460 19 Singlet-A 8.9950 137.84 0.0034 0.000 44 52 0.64630 47 53 0.15444 48 54 0.12157 49 55 -0.11075 20 Singlet-A 9.0566 136.90 0.0041 0.000 44 52 -0.11581 48 54 0.67619 PT3261.900S Tue Apr 25 03:49:59 2023 -24.65806 -24.64860 -24.64842 -19.19054 -19.14975 -19.14898 -19.14692 -19.14151 -19.13697 -19.12685 -6.86693 -1.20713 -1.16639 -1.16137 -1.09841 -1.04551 -1.03962 -1.03070 -1.02823 -1.02569 -1.01140 -0.60156 -0.59291 -0.59113 -0.56727 -0.56474 -0.55889 -0.55274 -0.54005 -0.52617 -0.51110 -0.50732 -0.46733 -0.44355 -0.43583 -0.43086 -0.42331 -0.42196 -0.41132 -0.40628 -0.40072 -0.39427 -0.38206 -0.37764 -0.37333 -0.34904 -0.34758 -0.34081 -0.33729 -0.33024 -0.32542 -0.01651 0.00554 0.01375 0.02211 0.04623 0.05401 0.07618 0.09121 0.09395 0.10099 0.10747 0.11303 0.12376 0.13391 0.13726 0.14377 0.14614 0.15518 0.16415 0.16602 0.17086 0.17566 0.18456 0.19139 0.19900 0.20367 0.20915 0.21811 0.22286 0.22717 0.23098 0.24053 0.24675 0.25047 0.25520 0.26142 0.26508 0.27776 0.28159 0.28335 0.29078 0.29226 0.29784 0.31547 0.31997 0.32259 0.32697 0.34492 0.35508 0.36203 0.36756 0.37396 0.37615 0.38470 0.40138 0.42575 0.43602 0.45146 0.47779 0.48523 0.49190 0.49401 0.50729 0.52268 0.52621 0.53270 0.54627 0.55604 0.56323 0.56988 0.57451 0.59702 0.61145 0.62082 0.62861 0.63925 0.64366 0.65554 0.69441 0.77028 0.90490 0.93074 0.94561 0.95497 0.96171 0.96945 0.97099 0.97750 0.99044 0.99286 0.99863 1.01557 1.02221 1.04396 1.05096 1.06280 1.07625 1.08092 1.08985 1.09565 1.10653 1.12302 1.17961 1.21645 1.23068 1.25097 1.25751 1.27200 1.28528 1.29911 1.30590 1.30973 1.32011 1.34311 1.35543 1.35899 1.36761 1.37343 1.37729 1.38366 1.40191 1.40543 1.41527 1.42491 1.42952 1.45568 1.45989 1.48318 1.48965 1.50118 1.50971 1.52550 1.54716 1.55349 1.57010 1.59142 1.60464 1.61503 1.65719 1.66412 1.66684 1.70116 1.71405 1.75963 1.76105 1.80083 1.81100 1.85639 1.88227 1.92548 1.98253 2.01167 2.02627 2.03840 2.04600 2.07020 2.12358 2.15891 2.18524 2.20828 2.22828 2.25612 2.26568 2.27792 2.31718 2.34299 2.36469 2.37377 2.39793 2.45545 2.46523 2.47175 2.48983 2.60595 2.61881 2.66110 2.66688 2.69017 2.70061 2.71925 2.74214 2.76362 2.84232 2.86365 3.06089 3.08380 3.08632 3.09109 3.11852 3.12365 3.13325 3.14418 3.15074 3.16007 3.18683 3.20306 3.20794 3.26632 3.28509 3.29705 3.31182 3.32613 3.32808 3.35481 3.49275 3.55043 3.65644 3.67129 3.69996 3.71498 3.74721 3.77937 3.80042 3.80183 3.81460 3.82767 3.83409 3.84977 3.85773 3.87044 3.87985 3.89214 3.89768 3.91436 3.91808 3.93028 3.95435 3.96095 4.08329 4.21574 4.24334 4.36128 4.65118 4.66095 4.94114 4.95172 4.97109 4.97432 5.00374 5.05887 5.11636 5.26021 5.32986 5.37318 5.37502 5.39391 5.43702 5.54753 5.59932 5.63585 5.64405 5.65156 5.66893 5.72124 5.77082 6.32238 6.33404 6.41096 6.41836 6.42197 6.46359 6.52752 6.62513 6.71124 14.54264 49.84421 49.86291 49.87398 49.88211 49.91883 49.92473 49.94129 66.82402 66.84539 66.86603 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 -0.659985 0.467797 0.505030 0.277687 -0.621917 0.299535 -0.806035 0.450293 0.288660 0.308106 -0.618758 0.386753 -0.608893 0.298616 0.274348 -0.709505 0.292739 0.417204 -0.609112 0.376275 0.261538 1.002007 -0.394246 -0.488802 -0.389335 -0.00000 0.5852 0.6612 0.0005 0.8830 -58.5678 -63.2240 -67.7197 -1.4253 -0.3351 -1.7272 4.6027 -0.0535 -4.5492 -1.4253 -0.3351 -1.7272 37.8474 32.8054 9.8188 -39.6772 -46.3138 -29.2557 9.4633 -16.6635 -4.7440 -0.2507 -1334.7067 -981.1084 -282.0983 9.7843 -44.2640 -55.4021 -14.4039 -7.4587 -16.9711 -381.4279 -381.5708 -257.6402 43.5188 32.9978 -2.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF140 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=1.908e-09 PG=C01 [X(B1F3H14O7)] 0 1.1406074289 1.9039353792 -0.906537958 0 1.4634845344 1.8632768065 0.0727350945 0 1.7468672367 1.3166395854 -1.4923412676 0 1.5265141402 0.6531370406 1.6251653682 0 -0.5468747631 2.4150053344 2.7497248611 0 -1.1253575907 1.6968595744 2.4353879587 0 -1.0400923262 0.6586887128 -0.6392852098 0 0.2151883207 1.4602054666 -0.8820580426 0 -0.768880234 2.5658762122 3.6727514733 0 -1.8963288578 0.9444956824 -0.9687147116 0 1.7351855229 1.5955519864 1.5424469867 0 1.0384235166 2.0327539072 2.0839689524 0 -0.87529956 -2.8598646665 -2.1507485974 0 -1.3727031782 -2.4214447966 -1.4391676152 0 -1.1642889839 -3.7770169872 -2.1503196375 0 2.4751460275 0.2902131723 -2.3272793301 0 3.4261713593 0.2891562933 -2.4658148558 0 2.2001410642 -0.626834591 -2.0325011956 0 1.6097947838 -1.9735232012 -1.334158122 0 0.8355586621 -2.3779559902 -1.778465616 0 1.2624341098 -1.7187641923 -0.466249359 0 -1.1417273033 -0.3135674723 0.4442727884 0 -1.860682169 -1.4550157471 0.0385703638 0 0.1958606239 -0.6853110632 0.7899877143 0 -1.7677794626 0.2448523832 1.5841908647 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 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:1.1406,1.9039,-.9065;1.4635,1.8633,.0727;1.7469,1.3166,-1.4923;1.5265,.6531,1.6252;-.5469,2.415,2.7497;-1.1254,1.6969,2.4354;-1.0401,.6587,-.6393;.2152,1.4602,-.8821;-.7689,2.5659,3.6728;-1.8963,.9445,-.9687;1.7352,1.5956,1.5424;1.0384,2.0328,2.084;-.8753,-2.8599,-2.1507;-1.3727,-2.4214,-1.4392;-1.1643,-3.777,-2.1503;2.4751,.2902,-2.3273;3.4262,.2892,-2.4658;2.2001,-.6268,-2.0325;1.6098,-1.9735,-1.3342;.8356,-2.378,-1.7785;1.2624,-1.7188,-.4662;-1.1417,-.3136,.4443;-1.8607,-1.455,.0386;.1959,-.6853,.79;-1.7678,.2449,1.5842; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF140 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 809.2779880628 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) -0.0255226786 0.000000 1.031929 0.000000 1.027440 1.681839 0.000000 2.850078 1.969378 3.194940 0.000000 4.059193 3.392967 4.945987 2.944105 0.000000 4.043012 3.508836 4.880707 2.962810 0.974260 0.000000 2.525374 2.868083 2.987934 3.422753 3.848805 3.246334 0.000000 1.026594 1.622449 1.655022 2.942296 3.831740 3.585877 1.509005 0.000000 5.005417 4.293858 5.879435 3.622156 0.961263 1.553491 4.722773 4.789278 0.000000 3.185494 3.635536 3.699399 4.304528 4.220215 3.570485 0.960911 2.175309 5.044128 0.000000 2.538927 1.518404 3.047600 0.968779 2.708657 2.998385 3.652374 2.864775 3.427838 4.462926 0.000000 2.995024 2.062634 3.715469 1.533648 1.761397 2.217717 3.691124 3.130949 2.464710 4.372180 0.984819 0.000000 5.320313 5.720302 4.975183 5.689237 7.207410 6.469846 3.833001 4.632682 7.960097 4.112525 6.348627 6.747806 0.000000 5.030839 5.356179 4.869068 5.220024 6.451361 5.659840 3.199635 4.230719 7.167265 3.438759 5.889419 6.169758 0.972610 0.000000 6.255618 6.607577 5.903652 6.412564 7.920403 7.140977 4.687658 5.562369 8.619559 4.921865 7.134982 7.518948 0.961605 1.544911 0.000000 2.530533 3.042706 1.510319 4.080862 6.278799 6.133945 3.916886 2.926595 7.190460 4.624238 4.150450 4.955778 4.602134 4.790384 5.460693 0.000000 3.203538 3.574106 2.196232 4.525185 6.892473 6.835191 4.839450 3.766969 7.775854 5.567745 4.542275 5.426049 5.340248 5.606296 6.140491 0.961063 0.000000 2.965670 3.342953 2.067443 3.933272 6.298299 6.034942 3.754029 3.101499 7.180418 4.514619 4.235025 5.036698 3.802465 4.042015 4.610523 1.001748 1.590582 0.000000 3.929081 4.089228 3.296814 3.957761 6.370911 5.929776 3.799117 3.733606 7.164732 4.576165 4.585725 5.297199 2.761904 3.017773 3.407969 2.619089 3.114416 1.627809 0.000000 4.380400 4.670042 3.816070 4.609734 6.737070 6.181090 3.746600 3.989974 7.532030 4.376939 5.256097 5.866338 1.816003 2.234599 2.468813 3.179398 3.781165 2.234512 0.980008 0.000000 3.651390 3.627939 3.240558 3.173274 5.541132 5.078143 3.314189 3.372754 6.294101 4.162116 3.904234 4.541771 2.951195 2.895562 3.600206 2.995011 3.565356 2.127146 0.968931 1.529270 0.000000 3.457031 3.415234 3.840837 3.073847 3.621335 2.829598 1.459352 2.597430 4.342037 2.036831 3.623169 3.598178 3.645374 2.836167 4.327575 4.596501 5.449549 4.171406 3.672757 3.621039 2.929782 0.000000 4.602556 4.697054 4.800018 4.293564 4.904438 4.027376 2.366559 3.695309 5.528732 2.602604 4.949533 4.975239 2.781672 1.831889 3.266174 5.238557 6.104498 4.633088 3.767950 3.379816 3.174628 1.408685 0.000000 3.236502 2.935408 3.409172 2.063881 3.742217 3.182404 2.318779 2.720175 4.450985 3.182226 2.852727 3.126048 3.811036 3.231669 4.478176 3.982982 4.688789 3.462225 2.858443 3.141849 1.945183 1.430683 2.320871 0.000000 4.173128 3.917252 4.792340 3.319751 2.749298 1.801546 2.375844 3.389930 3.278267 2.650161 3.754583 3.364691 4.938174 4.050422 5.521431 5.770968 6.586474 5.439181 4.984572 4.996394 4.152384 1.415340 2.299375 2.313406 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:.567,1.9948,1.1145;1.2037,1.9785,.3026;-.3273,2.4201,.8407;1.4781,1.068,-1.4219;3.7368,-.2482,-.0678;3.0854,-.9685,.009;.1572,-.4881,1.3256;.3875,1.0031,1.31;4.5283,-.6305,-.4569;.2171,-1.0024,2.1351;2.042,1.6817,-.9281;2.812,1.1258,-.6673;-3.3636,-1.4629,.1655;-2.4941,-1.8955,.2176;-3.9598,-2.1111,-.2205;-1.7163,2.8274,.4094;-1.9272,3.6784,.0157;-2.1029,2.1087,-.1715;-2.4587,.8195,-1.0995;-2.9649,.1055,-.6586;-1.6207,.3909,-1.3296;.278,-1.3039,.1216;-.7134,-2.3038,.0823;.1146,-.4205,-.9918;1.5522,-1.914,.0351; 0.7951235 0.5767096 0.3945148 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= 4.43D-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= 615 611 614 614 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035279715047 -860.073794705032 -0.038514989985 -860.073991038948 -0.000196333916 -860.074264513167 -0.000273474218 -860.074280136850 -0.000015623683 -860.074281378601 -0.000001241752 -860.074281437270 -0.000000058669 -860.074281449494 -0.000000012224 -860.074281449561 -0.000000000068 -860.074281449596 -0.000000000035 -860.074281450 10 8.572771109547e+02 -3.659149898508e+03 1.132546040719e+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. PT1348.500S Tue Apr 25 03:52:48 2023 -24.65395 -24.64553 -24.64533 -19.18894 -19.14872 -19.14834 -19.14514 -19.13791 -19.13556 -19.12587 -6.85504 -1.20179 -1.16162 -1.15699 -1.09582 -1.04290 -1.03754 -1.02768 -1.02542 -1.02145 -1.00907 -0.59893 -0.58863 -0.58749 -0.56391 -0.56269 -0.55583 -0.54982 -0.53717 -0.52258 -0.50678 -0.50281 -0.46555 -0.44197 -0.43447 -0.42831 -0.42181 -0.41964 -0.41028 -0.40476 -0.39885 -0.39246 -0.38114 -0.37546 -0.37078 -0.34899 -0.34713 -0.33975 -0.33523 -0.32961 -0.32487 -0.01621 0.00580 0.01337 0.02127 0.04542 0.05300 0.07487 0.08971 0.09305 0.10001 0.10633 0.11140 0.12281 0.13212 0.13492 0.14128 0.14367 0.15447 0.16201 0.16428 0.16773 0.17141 0.18239 0.18796 0.19485 0.19754 0.20490 0.21469 0.21967 0.22263 0.22790 0.23643 0.23853 0.24448 0.24952 0.25466 0.25914 0.26801 0.27424 0.27523 0.28335 0.28821 0.29480 0.30302 0.30378 0.31244 0.32100 0.32997 0.33465 0.34703 0.35487 0.36864 0.37031 0.37418 0.39175 0.40556 0.41576 0.42755 0.43321 0.44354 0.46333 0.46574 0.47079 0.48115 0.48245 0.48792 0.50137 0.50876 0.51727 0.52181 0.53245 0.53939 0.55205 0.55642 0.55698 0.57210 0.58987 0.60236 0.60515 0.61661 0.62852 0.63795 0.64480 0.66031 0.66896 0.68314 0.69404 0.70028 0.70367 0.71446 0.72697 0.74112 0.74551 0.76385 0.77657 0.79267 0.79454 0.81059 0.82758 0.83026 0.83714 0.84566 0.86072 0.87622 0.88371 0.88663 0.89760 0.90640 0.91120 0.92422 0.92670 0.93279 0.95745 0.96752 0.97246 0.98256 0.98939 1.00214 1.00452 1.01109 1.01400 1.02598 1.03913 1.04067 1.05526 1.06015 1.06508 1.08212 1.08657 1.09369 1.10344 1.11363 1.12285 1.12990 1.14038 1.14507 1.15311 1.15975 1.16221 1.17280 1.17921 1.19009 1.19738 1.20442 1.21663 1.23388 1.24008 1.24745 1.26133 1.26920 1.28515 1.28932 1.29581 1.30416 1.32652 1.33764 1.34487 1.34894 1.35326 1.36126 1.37021 1.38752 1.39294 1.40780 1.41181 1.42220 1.43975 1.44692 1.46333 1.46855 1.47777 1.48499 1.49993 1.51032 1.51255 1.53108 1.53442 1.54419 1.54974 1.56889 1.59321 1.60348 1.61130 1.62497 1.63449 1.65329 1.65905 1.66974 1.68214 1.70467 1.72113 1.73357 1.74599 1.75910 1.77285 1.78747 1.79797 1.81800 1.82562 1.84936 1.88319 1.90411 1.91264 1.93505 1.96129 1.98314 2.00238 2.02855 2.06189 2.10519 2.12008 2.15281 2.18039 2.21166 2.22015 2.24591 2.27314 2.28614 2.30107 2.32343 2.34184 2.39275 2.48485 2.57065 2.63185 2.65764 2.69875 2.71208 2.73450 2.74645 2.75146 2.77761 2.77793 2.79545 2.80145 2.83433 2.84163 2.88402 2.91287 2.91836 2.94785 2.97473 2.98993 3.04212 3.11638 3.13014 3.15724 3.16193 3.18250 3.19910 3.22034 3.25376 3.26504 3.28487 3.31114 3.31792 3.32589 3.33630 3.34946 3.36126 3.36914 3.37351 3.38213 3.39915 3.40930 3.43279 3.44480 3.44905 3.46531 3.46788 3.47723 3.49547 3.51999 3.54693 3.55100 3.56376 3.57342 3.60302 3.66311 3.69681 3.75224 3.77136 3.78637 3.85444 3.89976 3.90311 3.94456 3.98020 3.99386 3.99961 4.04946 4.06374 4.08173 4.09619 4.10364 4.11445 4.14900 4.16782 4.20697 4.21021 4.21873 4.24076 4.28192 4.30409 4.32676 4.33281 4.33505 4.35109 4.37378 4.60298 4.61969 4.63004 4.63946 4.65967 4.67620 4.68583 4.69769 4.70808 4.72374 4.73748 4.74317 4.75331 4.77015 4.77197 4.79237 4.81186 4.83089 4.86978 4.87756 4.88822 4.90443 4.92272 4.94173 4.96276 4.96676 4.98440 5.00015 5.04730 5.05568 5.07429 5.08943 5.09175 5.10242 5.10755 5.13039 5.13623 5.14592 5.15060 5.16618 5.17372 5.18591 5.19882 5.20727 5.22951 5.23854 5.25791 5.27046 5.27294 5.29773 5.29927 5.31073 5.32223 5.35455 5.36880 5.39185 5.40281 5.42697 5.43222 5.43751 5.44692 5.45301 5.46385 5.47721 5.48595 5.49796 5.52313 5.53751 5.55523 5.56743 5.57820 5.58452 5.59249 5.60196 5.63176 5.63280 5.66522 5.67147 5.73159 5.74517 5.75804 5.78070 5.78156 5.78904 5.83270 5.84982 5.89054 5.90210 5.94572 6.07396 6.43098 6.51091 6.52624 6.54151 6.57862 6.64535 6.64758 6.65150 6.65690 6.67634 6.67934 6.70073 6.71236 6.74495 6.75240 6.77010 6.81827 6.86005 6.86855 6.90275 6.92249 6.95689 6.96142 6.96917 6.99059 7.00877 7.02337 7.03189 7.03871 7.06317 7.08171 7.08825 7.10184 7.14894 7.16239 7.23531 7.35033 7.38009 7.39279 7.45600 7.47127 7.66428 8.05355 8.07819 14.34138 14.35159 14.35602 14.37615 14.38000 14.38534 14.39175 14.40174 14.40454 14.41188 14.42092 14.42834 14.43474 14.43669 14.44710 14.45767 14.46425 14.47214 14.47678 14.47942 14.54320 14.64932 14.65189 14.66235 14.66474 14.67090 14.69785 14.82713 14.86479 14.99197 15.01211 15.05558 15.06311 15.07446 15.08825 16.04179 19.34944 19.36055 19.36853 19.38427 19.39364 19.40374 19.40547 19.42893 19.48242 19.48968 19.52785 19.58498 19.61823 19.63204 19.67379 49.97756 49.99463 50.00065 50.02785 50.04042 50.04970 50.16776 66.99070 67.07060 67.07887 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 -0.809380 0.565518 0.562931 0.279466 -0.634814 0.370173 -0.871806 0.533196 0.243245 0.243950 -0.665990 0.394944 -0.632284 0.368987 0.238920 -0.740100 0.241331 0.500221 -0.677447 0.390819 0.293974 1.222748 -0.467999 -0.418805 -0.531800 -0.00000 0.5357 0.9200 0.0910 1.0685 -57.9161 -62.6617 -67.1798 -1.2757 -0.3391 -1.5715 4.6698 -0.0758 -4.5939 -1.2757 -0.3391 -1.5715 35.7346 33.5726 9.6471 -37.7274 -42.8201 -27.7342 8.9286 -15.5464 -4.3934 -0.2911 -1325.5133 -976.7269 -280.9109 13.0445 -42.5364 -54.8670 -12.5910 -6.8176 -16.2820 -382.3009 -378.3058 -254.7043 42.0047 31.3344 -2.5160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF140 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742814 RMSD=2.388e-09 Dipole=0.2666019,0.3239168,0.0268556 Quadrupole=0.3006537,-0.8850167,0.5843631,-0.0202519,-1.4481533,3.3888431 PG=C01 [X(B1F3H14O7)] 0 1.1406074289 1.9039353792 -0.906537958 0 1.4634845344 1.8632768065 0.0727350945 0 1.7468672367 1.3166395854 -1.4923412676 0 1.5265141402 0.6531370406 1.6251653682 0 -0.5468747631 2.4150053344 2.7497248611 0 -1.1253575907 1.6968595744 2.4353879587 0 -1.0400923262 0.6586887128 -0.6392852098 0 0.2151883207 1.4602054666 -0.8820580426 0 -0.768880234 2.5658762122 3.6727514733 0 -1.8963288578 0.9444956824 -0.9687147116 0 1.7351855229 1.5955519864 1.5424469867 0 1.0384235166 2.0327539072 2.0839689524 0 -0.87529956 -2.8598646665 -2.1507485974 0 -1.3727031782 -2.4214447966 -1.4391676152 0 -1.1642889839 -3.7770169872 -2.1503196375 0 2.4751460275 0.2902131723 -2.3272793301 0 3.4261713593 0.2891562933 -2.4658148558 0 2.2001410642 -0.626834591 -2.0325011956 0 1.6097947838 -1.9735232012 -1.334158122 0 0.8355586621 -2.3779559902 -1.778465616 0 1.2624341098 -1.7187641923 -0.466249359 0 -1.1417273033 -0.3135674723 0.4442727884 0 -1.860682169 -1.4550157471 0.0385703638 0 0.1958606239 -0.6853110632 0.7899877143 0 -1.7677794626 0.2448523832 1.5841908647