Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF58 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7934;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.871;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4716;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.8611,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071855/Gau-1646.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071855/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF58 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 13 12 19 14 15 17 18 20 21 23 24 25 1.0241 1.0333 1.0467 1.5332 1.4953 0.964 0.9632 0.9754 1.6936 1.4452 0.9797 1.4516 1.8348 1.7854 0.9874 1.7235 0.9636 0.9637 0.9638 0.9915 0.9626 0.9673 1.3996 1.43 1.3975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.6384 106.1243 105.9662 103.6847 101.3062 104.673 107.4296 120.4529 112.9343 105.4547 97.64 104.5538 87.8719 116.0929 119.5973 112.7273 114.9789 105.2475 106.4076 105.3814 104.9115 108.2332 101.5555 104.4456 110.6572 112.1301 108.7387 107.4773 110.212 107.5756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 7 11 5 1 1 1 5 7 11 5 2 3 8 9 10 12 18 2 3 8 9 10 12 18 11 16 7 13 13 19 16 11 16 7 13 13 19 16 17 10 4 1 3 3 7 17 10 4 1 3 3 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7442 180.3894 173.4704 175.5918 169.1461 176.4226 185.815 182.0735 181.7375 186.9714 176.9451 183.4963 178.3594 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 9 14 15 9 14 15 23 24 25 23 24 25 20 21 20 21 -159.5612 -28.9677 -46.7967 83.7968 -145.9015 -39.3076 -35.1466 71.4473 5.9674 116.4982 -106.0546 4.4762 45.7973 -66.9858 161.9688 -57.9043 -170.6874 58.2673 -64.212 46.9574 42.8348 154.0043 61.2885 178.1443 -59.7629 -71.7465 45.1093 167.202 179.3174 -60.6952 58.1328 -51.9223 68.0651 -173.107 -158.7738 -49.3612 -52.5565 56.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 811.2585856108 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= 1.66D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 53 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00089 0.00186 0.00366 0.00443 0.00702 0.00777 0.00966 0.01050 0.01214 0.01485 0.01639 0.01953 0.02032 0.02351 0.02824 0.03224 0.03522 0.03797 0.03873 0.04079 0.04526 0.05017 0.05404 0.05626 0.06025 0.06285 0.06360 0.06925 0.07302 0.07703 0.07816 0.08131 0.08527 0.09185 0.09392 0.09512 0.10394 0.10968 0.11588 0.11995 0.12151 0.12583 0.14523 0.17627 0.20342 0.23648 0.25363 0.29223 0.34977 0.36845 0.38548 0.40560 0.41592 0.44738 0.45699 0.46987 0.49133 0.50948 0.52237 0.53956 0.54642 0.54720 0.54876 0.54984 0.55271 0.57911 0.70802 1.86390 -7.53107386e-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 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.92816 1.93466 1.96330 2.95752 2.93005 1.82579 1.83610 1.84697 3.27552 2.81326 1.85103 2.72276 3.49854 3.42710 1.86717 3.29902 1.82597 1.82602 1.82587 1.87265 1.82457 1.84003 2.66769 2.76109 2.66131 1.86541 1.86766 1.86305 1.79944 1.72985 1.81062 1.87967 2.01900 1.97783 1.90269 1.72719 1.83951 1.44742 2.07478 2.05292 2.03280 2.00308 1.84162 1.89764 1.79422 1.84106 1.95911 1.77286 1.83430 1.96007 1.94199 1.90708 1.85921 1.92548 1.86752 3.05211 3.07945 3.14327 2.97127 3.01187 2.92650 3.00541 3.19893 3.15000 3.16971 3.29317 3.16618 3.16261 3.15188 -2.75687 -0.53176 -0.77138 1.45373 -2.70666 -0.80157 -0.74428 1.16082 -0.04313 1.89604 -2.02749 -0.08832 0.49469 -1.49587 2.45053 -1.25916 3.03347 0.69668 -0.81272 1.15413 1.02251 2.98936 1.16069 -3.05378 -0.87400 -1.06162 1.00709 -3.09632 -3.08767 -1.00528 1.05304 -0.90474 1.17765 -3.04722 -2.76605 -0.81112 -0.83497 1.11997 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00005 -0.00003 -0.00000 0.00024 0.00008 0.00000 0.00001 -0.00000 -0.00025 0.00002 0.00002 0.00010 0.00017 0.00003 0.00003 -0.00018 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00007 0.00014 -0.00010 0.00003 -0.00007 0.00001 -0.00004 0.00017 -0.00014 -0.00025 -0.00002 -0.00006 -0.00012 -0.00009 -0.00003 -0.00014 -0.00024 0.00029 -0.00021 0.00030 0.00000 0.00024 0.00012 0.00000 0.00027 -0.00009 0.00001 -0.00000 -0.00007 0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00005 -0.00001 0.00029 0.00026 0.00025 -0.00018 0.00009 -0.00009 -0.00012 0.00006 0.00013 -0.00018 -0.00016 -0.00006 -0.00033 -0.00003 -0.00030 0.00009 -0.00003 0.00007 -0.00005 0.00004 0.00019 0.00008 0.00024 0.00014 0.00045 0.00045 -0.00004 0.00026 0.00026 -0.00010 0.00016 -0.00014 0.00012 -0.00016 -0.00050 -0.00046 -0.00001 -0.00035 -0.00031 0.00046 0.00039 0.00037 0.00005 -0.00002 -0.00005 -0.00016 -0.00007 -0.00026 -0.00017 0.00003 -0.00001 -0.00002 -0.00010 0.00002 -0.00001 -0.00001 -0.00000 0.00007 0.00010 -0.00001 -0.00004 -0.00001 -0.00007 0.00001 -0.00022 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00004 -0.00010 -0.00008 0.00004 0.00001 0.00002 0.00010 0.00000 0.00002 -0.00006 0.00004 0.00003 -0.00000 -0.00002 0.00006 0.00010 -0.00008 0.00058 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00011 -0.00002 -0.00006 0.00002 -0.00003 -0.00007 -0.00007 0.00002 0.00003 -0.00000 -0.00005 0.00004 -0.00020 -0.00016 0.00003 0.00001 -0.00003 -0.00005 -0.00023 -0.00017 -0.00025 -0.00020 0.00011 0.00007 0.00016 0.00013 -0.00016 -0.00021 -0.00014 -0.00011 -0.00016 -0.00010 -0.00008 -0.00004 -0.00009 -0.00006 0.00010 0.00005 0.00005 0.00010 0.00006 0.00005 0.00006 0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00034 -0.00009 -0.00026 -0.00001 -0.00002 -0.00004 -0.00002 0.00013 0.00010 -0.00000 0.00000 -0.00001 -0.00018 0.00012 0.00001 0.00005 0.00016 -0.00003 0.00004 -0.00040 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00008 0.00017 -0.00012 -0.00000 -0.00009 -0.00000 -0.00001 0.00013 -0.00024 -0.00033 0.00002 -0.00005 -0.00009 0.00000 -0.00002 -0.00013 -0.00029 0.00033 -0.00019 0.00030 -0.00001 0.00030 0.00022 -0.00008 0.00085 -0.00012 0.00002 -0.00000 -0.00005 0.00002 -0.00004 0.00008 -0.00001 0.00011 -0.00007 -0.00007 0.00032 0.00022 0.00017 -0.00025 0.00011 -0.00007 -0.00013 0.00001 0.00018 -0.00038 -0.00033 -0.00004 -0.00032 -0.00006 -0.00035 -0.00014 -0.00020 -0.00019 -0.00025 0.00015 0.00027 0.00025 0.00036 -0.00001 0.00024 0.00031 -0.00016 0.00010 0.00017 -0.00018 0.00011 -0.00024 0.00006 -0.00006 -0.00045 -0.00042 0.00010 -0.00030 -0.00027 0.00052 0.00044 0.00041 0.00004 -0.00004 -0.00008 -0.00050 -0.00016 -0.00052 -0.00018 1.92814 1.93462 1.96328 2.95766 2.93015 1.82579 1.83611 1.84696 3.27533 2.81338 1.85104 2.72281 3.49870 3.42706 1.86721 3.29862 1.82598 1.82602 1.82588 1.87267 1.82457 1.84005 2.66761 2.76126 2.66119 1.86541 1.86757 1.86305 1.79943 1.72998 1.81038 1.87934 2.01903 1.97778 1.90259 1.72720 1.83948 1.44729 2.07449 2.05325 2.03261 2.00337 1.84161 1.89794 1.79443 1.84098 1.95995 1.77275 1.83431 1.96006 1.94194 1.90710 1.85918 1.92557 1.86751 3.05222 3.07939 3.14319 2.97159 3.01209 2.92667 3.00516 3.19903 3.14993 3.16959 3.29318 3.16635 3.16222 3.15156 -2.75691 -0.53208 -0.77144 1.45339 -2.70681 -0.80177 -0.74446 1.16057 -0.04298 1.89631 -2.02725 -0.08796 0.49467 -1.49563 2.45084 -1.25932 3.03357 0.69685 -0.81290 1.15424 1.02227 2.98942 1.16064 -3.05423 -0.87442 -1.06152 1.00679 -3.09658 -3.08714 -1.00484 1.05345 -0.90470 1.17760 -3.04730 -2.76656 -0.81128 -0.83549 1.11979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.001119 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.697948e-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 7 7 7 9 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 13 12 19 14 15 17 18 20 21 23 24 25 1.0203 1.0238 1.0389 1.5651 1.5505 0.9662 0.9716 0.9774 1.7333 1.4887 0.9795 1.4408 1.8513 1.8135 0.9881 1.7458 0.9663 0.9663 0.9662 0.991 0.9655 0.9737 1.4117 1.4611 1.4083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.8803 107.009 106.7448 103.1002 99.1132 103.7407 107.6971 115.6804 113.3214 109.016 98.9609 105.3959 82.9308 118.8763 117.6237 116.4706 114.768 105.5171 108.7266 102.8011 105.4847 112.2485 101.5776 105.0976 112.3036 111.2677 109.2677 106.5251 110.3222 107.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 7 11 5 1 1 1 5 7 11 2 3 8 9 10 12 18 2 3 8 9 10 12 11 16 7 13 13 19 16 11 16 7 13 13 19 17 10 4 1 3 3 7 17 10 4 1 3 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.8733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4397 180.0959 170.2411 172.5674 167.6761 172.1974 183.2851 180.4815 181.6112 188.6848 181.4087 181.2041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 9 14 15 9 14 15 23 24 25 23 24 25 20 21 20 -157.9572 -30.4676 -44.1967 83.2929 -155.0804 -45.9267 -42.644 66.5098 -2.471 108.6353 -116.1667 -5.0604 28.3435 -85.7068 140.4051 -72.1446 173.8052 39.917 -46.5656 66.1269 58.5854 171.2778 66.5028 -174.969 -50.0767 -60.8263 57.7019 -177.4059 -176.9103 -57.5981 60.3347 -51.8381 67.4741 -174.5931 -158.4831 -46.4737 -47.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261996875 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6854,1.6805,1.0885;1.2739,1.1042,1.697;1.1955,1.7848,.196;1.5353,-.4163,2.9961;.2371,.5953,-2.7933;.2669,-.2923,-2.4205;-1.31,.2953,.5338;-.1604,1.1037,.8709;-.6478,.9209,-2.5435;-1.7061,.6728,-.2787;2.1484,.1112,2.4715;2.3899,-.4715,1.7118;-2.2771,1.3614,-1.8239;-3.0391,.8923,-2.1815;-2.545,2.2862,-1.783;1.9036,1.8678,-1.1184;2.671,1.2885,-1.0513;1.3032,1.4216,-1.7693;2.5891,-1.2952,.2111;2.861,-2.1995,.3976;1.673,-1.3757,-.0889;-1.205,-1.152,.4921;-2.4372,-1.7271,.1608;-.2501,-1.5951,-.4757;-.7803,-1.6075,1.7432; 0.000000 1.024144 0.000000 1.033280 1.650013 0.000000 2.959391 2.016877 3.577852 0.000000 4.055543 4.636556 3.357057 6.018831 0.000000 4.047241 4.462996 3.467400 5.564478 0.963213 0.000000 2.491601 2.946857 2.934358 3.829419 3.681504 3.399956 0.000000 1.046668 1.655230 1.660771 3.114784 3.720684 3.600667 1.445198 0.000000 3.942819 4.659277 3.413069 6.102555 0.975409 1.524383 3.209359 3.453904 0.000000 2.933258 3.601441 3.143471 4.734687 3.178896 3.067816 0.979664 1.973957 2.512154 0.000000 2.552692 1.533207 2.981165 0.964022 5.621996 5.256892 3.968518 2.979549 5.798739 4.768331 0.000000 2.815125 1.930889 2.969023 1.543633 5.105747 4.649143 3.957784 3.113187 5.410502 4.695583 0.987447 0.000000 4.166550 5.007285 4.039592 6.397399 2.801385 3.092345 2.762407 3.436413 1.834802 1.785417 6.292789 6.135212 0.000000 5.018593 5.804363 4.937758 7.031747 3.346065 3.520009 3.274089 4.201095 2.418769 2.333616 7.012284 6.818480 0.963650 0.000000 4.364375 5.300195 4.261378 6.840460 3.408776 3.868041 3.294966 3.758738 2.457982 2.359967 6.697778 6.646128 0.963654 1.531563 0.000000 2.527780 2.984367 1.495327 4.720396 2.683682 3.006734 3.940828 2.966795 3.072012 3.894022 4.004200 3.703897 4.269969 5.149055 4.517423 0.000000 2.945350 3.088558 1.994780 4.536267 3.072311 3.186398 4.398539 3.427259 3.657314 4.487197 3.750967 3.288058 5.008553 5.834359 5.360713 0.963818 0.000000 2.935206 3.480919 2.001426 5.112773 1.693603 2.106113 3.660826 3.035456 2.157916 3.440710 4.518422 4.108814 3.581227 4.393877 3.944155 0.991544 1.550466 0.000000 3.639903 3.113655 3.380649 3.104744 4.258217 3.650118 4.223326 3.708061 4.793354 4.749948 2.698491 1.723456 5.905793 6.495145 6.569737 3.498838 2.876728 3.599478 0.000000 4.501738 3.888703 4.323168 3.419003 4.987844 4.278871 4.862081 4.501580 5.540703 5.437550 3.185641 2.221502 6.634443 7.143100 7.355404 4.445029 3.781768 4.498340 0.962606 0.000000 3.420841 3.082000 3.209052 3.233687 3.641510 2.930359 3.475365 3.229542 4.084796 3.956155 2.998791 2.138656 5.109328 5.632717 5.837025 3.410750 3.003295 3.284085 0.967295 1.525395 0.000000 3.457183 3.561883 3.804580 3.784171 3.990828 3.374705 1.451624 2.514428 3.717849 2.043349 4.093760 3.856576 3.581961 3.832984 4.335053 4.623453 4.833316 4.245966 3.807169 4.199851 2.944586 0.000000 4.714122 4.914127 5.052861 5.053473 4.612159 4.004197 2.345129 3.701487 4.186540 2.547006 5.454055 5.223245 3.674686 3.565122 4.460500 5.779484 6.054441 5.256438 5.045084 5.324535 4.132784 1.399619 0.000000 3.748569 3.785473 3.736992 4.078054 3.225943 2.397228 2.390832 3.017431 3.280927 2.702322 4.165409 3.607879 3.829812 4.108062 4.694692 4.128383 4.144771 3.631374 2.936434 3.287418 1.973869 1.429999 2.281669 0.000000 3.659002 3.402288 4.219710 2.889763 5.144685 4.490286 2.315964 2.914716 4.978608 3.185176 3.473038 3.367707 4.876380 5.172527 5.541582 5.241233 5.301671 5.084714 3.714584 3.926905 3.070741 1.397515 2.294243 2.281417 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0441,.8303,-1.7038;-1.9028,.3323,-1.4516;-.9824,1.6497,-1.0773;-2.9193,-1.3582,-1.0314;1.3654,2.1941,1.2596;1.0835,1.3822,1.6946;.8434,-.6468,-1.023;-.2529,.2008,-1.4332;1.9925,1.8856,.5791;1.6388,-.0803,-.9444;-3.1169,-.4239,-.8995;-2.9443,-.2668,.0599;2.9966,1.0557,-.7129;3.8001,.6186,-.4096;3.2566,1.5452,-1.5013;-.8597,2.7897,-.1174;-1.5754,2.6872,.5199;-.0316,2.6115,.398;-2.3503,.1464,1.6241;-2.7354,-.4621,2.263;-1.4247,-.1268,1.5583;.6882,-1.5619,.0931;1.8652,-2.2899,.3022;.3837,-.8784,1.3117;-.3733,-2.4286,-.1812; 0.6978149 0.6216536 0.4507633 -24.63822 -24.63422 -24.63342 -19.15954 -19.14791 -19.13673 -19.13463 -19.13452 -19.12944 -19.11151 -6.84329 -1.19374 -1.14846 -1.14705 -1.06831 -1.03877 -1.03248 -1.02824 -1.01702 -1.01169 -0.99670 -0.57211 -0.56312 -0.56061 -0.54985 -0.54556 -0.54051 -0.53975 -0.53645 -0.52124 -0.49668 -0.49097 -0.44632 -0.43858 -0.42465 -0.41710 -0.41224 -0.40885 -0.40568 -0.39913 -0.39313 -0.38115 -0.37843 -0.36304 -0.35440 -0.34170 -0.33563 -0.33455 -0.33117 -0.32722 -0.31610 -0.00676 0.01490 0.02631 0.03228 0.06074 0.07511 0.07915 0.08148 0.09611 0.11562 0.12422 0.12811 0.13343 0.13501 0.14669 0.14870 0.15805 0.16178 0.16737 0.17446 0.17957 0.19198 0.19834 0.20239 0.20646 0.21073 0.22327 0.22721 0.23558 0.24251 0.24459 0.24910 0.25659 0.25995 0.26563 0.27051 0.27503 0.28318 0.28445 0.29039 0.29605 0.30625 0.30926 0.31764 0.32305 0.32785 0.33777 0.34248 0.36364 0.37308 0.38167 0.39057 0.40442 0.41061 0.41960 0.43389 0.43767 0.45563 0.49229 0.49696 0.50468 0.51726 0.52330 0.53518 0.53737 0.54316 0.55527 0.56555 0.56861 0.58006 0.59071 0.60112 0.61335 0.62021 0.64534 0.66482 0.68433 0.69854 0.72041 0.78805 0.92028 0.93117 0.95731 0.96349 0.97733 0.97986 0.98660 0.99373 1.00179 1.01122 1.02540 1.02786 1.04931 1.06292 1.07059 1.08360 1.09683 1.09995 1.10460 1.11458 1.13548 1.16410 1.18124 1.21683 1.24442 1.25205 1.25823 1.28087 1.28945 1.30491 1.31080 1.31996 1.33311 1.35704 1.35934 1.36913 1.37814 1.37967 1.39556 1.39831 1.41428 1.43150 1.43447 1.44958 1.46275 1.47000 1.48476 1.50736 1.52685 1.54021 1.54541 1.55577 1.58608 1.59095 1.61075 1.62675 1.64024 1.64878 1.65853 1.66818 1.67411 1.71742 1.74263 1.74994 1.75906 1.78801 1.81136 1.85166 1.89832 1.97467 1.98803 2.00606 2.02332 2.03165 2.04341 2.08687 2.09459 2.12958 2.19462 2.20757 2.24402 2.27088 2.29702 2.30890 2.34847 2.35311 2.38382 2.42835 2.46996 2.48216 2.56839 2.59857 2.62096 2.64134 2.68731 2.69456 2.72322 2.73688 2.76189 2.77967 2.82362 2.85932 2.88581 2.95573 3.08168 3.09085 3.09583 3.11085 3.11690 3.12126 3.14186 3.14339 3.15704 3.17198 3.17699 3.21825 3.24943 3.29215 3.30098 3.30778 3.31804 3.33126 3.33411 3.34765 3.50951 3.53366 3.66500 3.68643 3.69812 3.70680 3.72053 3.78837 3.80649 3.81070 3.82553 3.83849 3.85266 3.86223 3.88629 3.89492 3.90255 3.90927 3.92370 3.93485 3.93816 3.96202 3.96299 3.98139 4.11391 4.24791 4.26738 4.39665 4.65488 4.67143 4.97462 4.98605 5.00301 5.01349 5.01879 5.08079 5.17485 5.29498 5.37394 5.41236 5.42740 5.43775 5.44003 5.60971 5.61342 5.63557 5.65930 5.66643 5.69427 5.76778 5.83181 6.32171 6.32757 6.34776 6.40985 6.42425 6.45904 6.46983 6.60373 6.63463 14.58912 49.86991 49.88269 49.89109 49.91976 49.93415 49.95363 49.98797 66.84101 66.85694 66.86710 1-A. 0.9715 4.8096 0.1934 4.9105 -47.6233 -89.4494 -67.2151 15.8283 -16.5146 -3.7579 20.4726 -21.3535 0.8808 15.8283 -16.5146 -3.7579 98.0358 -1.6112 16.8588 -24.2098 17.0677 -5.0029 -2.6739 -8.1201 -9.0293 -16.4749 -1092.7068 -1361.8459 -497.8328 148.0377 -183.8527 35.4174 -13.6587 -72.0723 -28.8877 -395.8322 -258.4733 -283.8409 -54.3729 -54.0494 41.4448 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:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; 0.000000 1.020341 0.000000 1.023780 1.641911 0.000000 3.054660 2.090037 3.666115 0.000000 3.947573 4.490285 3.308664 5.982355 0.000000 3.729892 4.114506 3.254912 5.351357 0.971624 0.000000 2.527438 2.988719 2.976496 4.082123 3.495498 3.006374 0.000000 1.038933 1.655495 1.655413 3.285118 3.571285 3.233704 1.488714 0.000000 3.897770 4.596768 3.399944 6.197244 0.977373 1.526365 3.116490 3.386894 0.000000 2.972719 3.639652 3.186878 4.975040 3.025355 2.740912 0.979524 2.015514 2.426938 0.000000 2.581989 1.565053 2.996360 0.966166 5.482680 4.948849 4.087958 3.043014 5.770977 4.874089 0.000000 2.869457 1.976712 3.040395 1.554553 4.981666 4.380359 4.058715 3.180305 5.401428 4.791424 0.988064 0.000000 4.151434 5.005407 4.024043 6.619513 2.812137 3.059264 2.787542 3.438824 1.851349 1.813541 6.368307 6.232236 0.000000 5.045783 5.862969 4.963667 7.356135 3.405990 3.608268 3.365313 4.258183 2.467578 2.405158 7.175303 7.008752 0.966264 0.000000 4.235018 5.184568 4.107192 6.949560 3.396006 3.784411 3.290476 3.671350 2.453594 2.385573 6.654260 6.629203 0.966287 1.538489 0.000000 2.573084 3.045937 1.550514 4.879260 2.718420 3.003055 4.014233 3.007822 3.073608 3.945463 4.084351 3.857869 4.229204 5.145772 4.313076 0.000000 3.035020 3.209886 2.073550 4.763426 3.154221 3.307030 4.586398 3.551611 3.723465 4.640135 3.893930 3.536891 5.059351 5.946779 5.225980 0.966210 0.000000 2.934338 3.463089 2.016677 5.204679 1.733329 2.117066 3.686061 3.032039 2.182769 3.471094 4.507961 4.142685 3.593126 4.445213 3.832820 0.990966 1.557830 0.000000 3.710884 3.164224 3.495555 3.173804 4.145270 3.474886 4.304094 3.777544 4.799878 4.831168 2.719114 1.745765 6.028275 6.720246 6.588429 3.713225 3.232705 3.671955 0.000000 4.600973 3.979527 4.450537 3.546668 4.861302 4.123919 4.981045 4.606943 5.546770 5.546587 3.267676 2.292669 6.785015 7.410025 7.407769 4.652043 4.120829 4.563677 0.965523 0.000000 3.485292 3.119311 3.325760 3.344914 3.514457 2.720770 3.545045 3.295187 4.094537 4.032878 3.028908 2.162890 5.249940 5.880196 5.887085 3.628335 3.371949 3.375057 0.973701 1.539503 0.000000 3.402948 3.507155 3.754919 3.984438 3.678325 2.882001 1.440822 2.480179 3.560467 2.037863 4.126718 3.845047 3.658338 4.045738 4.383927 4.618094 4.962685 4.167848 3.748690 4.200815 2.868434 0.000000 4.714928 4.898330 5.039518 5.264852 4.274325 3.522850 2.369105 3.725422 4.020648 2.579399 5.497914 5.191210 3.821680 3.863574 4.650999 5.773638 6.167389 5.178265 4.914170 5.223403 3.979100 1.411681 0.000000 3.606028 3.640266 3.585645 4.204607 2.826090 1.876132 2.395415 2.922215 3.082696 2.699548 4.103122 3.514920 3.905995 4.358577 4.698597 4.010416 4.166058 3.432625 2.793444 3.231124 1.822664 1.461105 2.302397 0.000000 3.599076 3.334988 4.167296 3.060762 4.845186 4.005337 2.323454 2.882326 4.839551 3.196366 3.488640 3.314109 4.949768 5.377618 5.577098 5.253533 5.446367 5.010953 3.612691 3.897234 2.944628 1.408306 2.314537 2.306825 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:-.9241,.9893,-1.66;-1.8132,.5339,-1.4521;-.8273,1.767,-1.0012;-3.1568,-1.0535,-1.2438;1.4099,1.7307,1.4362;1.0028,.8536,1.5308;.902,-.6547,-1.0679;-.1732,.3085,-1.4318;2.0851,1.588,.744;1.7233,-.1419,-.9192;-3.1504,-.1252,-.976;-2.9797,-.1341,-.0028;3.1104,1.0019,-.6817;3.9722,.6027,-.5037;3.2566,1.618,-1.4116;-.6001,2.9023,.0301;-1.3744,2.9582,.6055;.1263,2.5403,.5987;-2.3789,.0595,1.6248;-2.8129,-.5366,2.2481;-1.4704,-.2804,1.5395;.5914,-1.5594,.0095;1.6821,-2.392,.3412;.2382,-.8325,1.2268;-.5277,-2.3374,-.3449; 0.7106731 0.6174832 0.4588737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 3.82205646e-01 1.89223114e+00 7.60902024e-02 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 0.000635374 0.001742744 0.000704560 -0.001472228 0.001502192 -0.001515460 -0.000918293 -0.000349484 0.002520559 -0.001373701 -0.001257799 0.002509362 0.001394692 0.001550846 -0.002188123 0.000132793 -0.004454870 0.002145173 -0.001107292 0.001008099 -0.000045891 0.000493902 -0.000605957 0.000004041 -0.003311965 0.001041845 0.000881519 -0.000028042 -0.001165414 -0.000455784 0.002057002 0.000496444 0.001338467 0.000580180 -0.000631774 -0.000985545 0.002237413 -0.000615614 0.000309141 -0.002011418 -0.001784056 -0.001219412 -0.000455045 0.003016439 0.000145688 0.000516945 0.002657576 -0.001484218 0.002770633 -0.001589362 0.000075174 -0.000237555 -0.000171362 -0.000722549 0.002102886 0.002191634 -0.000290309 0.001732495 -0.003200349 0.000382277 -0.005535903 -0.000147418 -0.001719698 0.000903902 0.008469985 -0.000625990 -0.009286973 -0.005405781 -0.002756410 0.007137466 0.000499037 -0.006362993 0.003042732 -0.002797601 0.009356421 0.009356421 0.002778725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074802820426 -860.074803267956 -0.000000447529 -860.074803261415 0.000000006540 -860.074803276125 -0.000000014710 -860.074803276155 -0.000000000030 -860.074803276 5 8.572744920767e+02 -3.666590652472e+03 1.135883415788e+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) PT23830.600S Tue Apr 25 07:12:38 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 -0.765115 0.492065 0.496469 0.314495 -0.636008 0.289788 -0.968065 0.556095 0.382329 0.463065 -0.697725 0.420915 -0.660515 0.328423 0.331879 -0.705474 0.318306 0.422147 -0.672533 0.333407 0.337410 1.013180 -0.443101 -0.490094 -0.461343 -0.00000 -24.64748 -24.63769 -24.63676 -19.17094 -19.14712 -19.13501 -19.13449 -19.13322 -19.12297 -19.11678 -6.85211 -1.19445 -1.15213 -1.14924 -1.07595 -1.03577 -1.02841 -1.02433 -1.01395 -1.00694 -1.00223 -0.57632 -0.56939 -0.56810 -0.54858 -0.54710 -0.54093 -0.53894 -0.53388 -0.51818 -0.49786 -0.49171 -0.44929 -0.43691 -0.42634 -0.41630 -0.41427 -0.40973 -0.40550 -0.39715 -0.39339 -0.38354 -0.37853 -0.36776 -0.35900 -0.34124 -0.33702 -0.33536 -0.32948 -0.32449 -0.32091 -0.00557 0.01537 0.02693 0.03230 0.05811 0.07666 0.07890 0.08315 0.09610 0.11558 0.12312 0.13022 0.13519 0.13647 0.14683 0.14759 0.15629 0.16619 0.16789 0.17216 0.18093 0.18970 0.19950 0.20200 0.20546 0.21014 0.22113 0.23234 0.23421 0.23908 0.24431 0.24970 0.25351 0.26125 0.26457 0.27056 0.27178 0.27587 0.28428 0.28662 0.29287 0.29666 0.30160 0.30998 0.32308 0.32559 0.33266 0.34250 0.35918 0.36329 0.37019 0.38349 0.39405 0.40783 0.42544 0.43123 0.43548 0.45048 0.48378 0.49321 0.50369 0.51967 0.52631 0.53095 0.53968 0.54505 0.55606 0.57361 0.57818 0.57956 0.58873 0.60082 0.60799 0.61488 0.65057 0.67115 0.68159 0.68409 0.72384 0.79012 0.92148 0.93947 0.96470 0.96631 0.97854 0.98823 0.99061 0.99440 1.00790 1.02540 1.02589 1.04340 1.05920 1.06394 1.07372 1.08126 1.09219 1.09821 1.11187 1.12260 1.13976 1.15605 1.17518 1.20660 1.23741 1.24606 1.26494 1.26534 1.29032 1.30283 1.31168 1.31698 1.34765 1.34882 1.35613 1.36623 1.37705 1.38471 1.40527 1.40696 1.41498 1.42784 1.43198 1.43707 1.45620 1.46562 1.47842 1.48766 1.50454 1.52050 1.53542 1.54711 1.58012 1.59062 1.61310 1.62375 1.63556 1.63756 1.65520 1.66389 1.68433 1.71605 1.73202 1.75720 1.76640 1.79527 1.81457 1.84180 1.87151 1.97486 1.98869 2.01501 2.02190 2.02643 2.04317 2.09680 2.11757 2.16998 2.17975 2.21530 2.23146 2.27126 2.28990 2.29569 2.35316 2.37292 2.39793 2.43012 2.45800 2.50006 2.56449 2.57308 2.59650 2.63791 2.66628 2.69848 2.72127 2.74529 2.74998 2.77012 2.80770 2.85175 2.86384 2.92822 3.08567 3.09351 3.09672 3.10574 3.10927 3.12115 3.13594 3.13748 3.15373 3.16700 3.17928 3.20869 3.22896 3.27994 3.29834 3.30571 3.31232 3.31672 3.32890 3.35704 3.51562 3.52638 3.68072 3.68596 3.69755 3.72065 3.72903 3.78625 3.80632 3.81712 3.82540 3.84147 3.84976 3.85276 3.87404 3.88854 3.89645 3.90628 3.92178 3.92835 3.93688 3.93992 3.94654 3.97166 4.09412 4.22143 4.23461 4.37838 4.64014 4.66307 4.97517 4.99174 5.00351 5.00839 5.02376 5.08403 5.16225 5.29513 5.37314 5.40016 5.41332 5.42165 5.46335 5.60708 5.60898 5.64558 5.65923 5.66056 5.69684 5.72700 5.77848 6.32500 6.33324 6.35613 6.42039 6.42213 6.45617 6.51878 6.60907 6.65461 14.56412 49.86522 49.87496 49.88207 49.91507 49.93407 49.94253 49.98873 66.83847 66.84939 66.86767 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 -0.724013 0.501801 0.497104 0.317161 -0.663697 0.300172 -0.910572 0.529861 0.375495 0.462340 -0.708999 0.418015 -0.667497 0.335655 0.328259 -0.702297 0.315872 0.405058 -0.688909 0.337295 0.335093 0.997583 -0.434323 -0.497353 -0.459102 -0.00000 2.63613953e-01 1.89872881e+00 -4.57420413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6700 4.8261 -1.1626 5.0092 -43.8987 -86.1664 -69.5575 15.2960 -15.7550 -4.7107 22.6422 -19.6255 -3.0167 15.2960 -15.7550 -4.7107 95.8534 15.8367 6.7243 -23.4504 11.2452 -12.6521 -11.6086 -12.4673 -4.2656 -18.4515 -1005.3896 -1272.0538 -529.4516 184.9221 -175.3911 22.7913 2.7064 -68.8184 -38.4016 -367.8762 -262.0362 -275.2318 -45.9222 -53.0225 40.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0748033 9.718E-9 1.268E-5 5.3080948,-1.6759937,-3.6321011,-18.7486051,11.3920215,-5.1066053 C01 [X(B1F3H14O7)] 0.4778889 1.7252059 -0.8241261 -0.000004389 0.000007325 0.000010129 -0.000018536 0.000015959 -0.000013063 -0.000007520 0.000007140 -0.000004222 -0.000008301 0.000015124 -0.000001448 -0.000007006 -0.000023178 0.000002527 0.000012005 0.000005181 -0.000007555 -0.000001801 -0.000014557 -0.000005717 -0.000011063 -0.000002115 -0.000007735 0.000016322 -0.000002027 0.000000942 -0.000002374 -0.000009088 -0.000013254 0.000008181 0.000001628 0.000017148 -0.000017762 0.000018364 -0.000002948 0.000007316 -0.000010534 -0.000001851 0.000002666 -0.000013502 -0.000004711 -0.000007853 -0.000013603 -0.000018748 -0.000014876 0.000010769 0.000034315 -0.000002775 -0.000003557 -0.000014699 0.000011531 0.000002869 -0.000007770 0.000014198 -0.000001706 0.000033964 0.000004033 0.000010496 -0.000012812 0.000007433 0.000003271 0.000018078 -0.000021428 -0.000008191 0.000028351 0.000025062 0.000005011 -0.000000850 0.000018174 -0.000008267 -0.000008135 -0.000001238 0.000007189 -0.000019934 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:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF58 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; Optimization 7H2O-BF3/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF58/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 7 7 7 9 10 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 13 12 19 14 15 17 18 20 21 23 24 25 1.0203 1.0238 1.0389 1.5651 1.5505 0.9662 0.9716 0.9774 1.7333 1.4887 0.9795 1.4408 1.8513 1.8135 0.9881 1.7458 0.9663 0.9663 0.9662 0.991 0.9655 0.9737 1.4117 1.4611 1.4083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 10 10 14 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 10 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.8803 107.009 106.7448 103.1002 99.1132 103.7407 107.6971 115.6804 113.3214 109.016 98.9609 105.3959 82.9308 118.8763 117.6237 116.4706 114.768 105.5171 108.7266 102.8011 105.4847 112.2485 101.5776 105.0976 112.3036 111.2677 109.2677 106.5251 110.3222 107.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 7 11 5 1 1 1 5 7 11 5 2 3 8 9 10 12 18 2 3 8 9 10 12 18 11 16 7 13 13 19 16 11 16 7 13 13 19 16 17 10 4 1 3 3 7 17 10 4 1 3 3 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.8733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4397 180.0959 170.2411 172.5674 167.6761 172.1974 183.2851 180.4815 181.6112 188.6848 181.4087 181.2041 180.5896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 22 22 22 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 10 14 15 10 14 15 3 17 3 17 9 14 15 9 14 15 23 24 25 23 24 25 20 21 20 21 -157.9572 -30.4676 -44.1967 83.2929 -155.0804 -45.9267 -42.644 66.5098 -2.471 108.6353 -116.1667 -5.0604 28.3435 -85.7068 140.4051 -72.1446 173.8052 39.917 -46.5656 66.1269 58.5854 171.2778 66.5028 -174.969 -50.0767 -60.8263 57.7019 -177.4059 -176.9103 -57.5981 60.3347 -51.8381 67.4741 -174.5931 -158.4831 -46.4737 -47.8401 64.1693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00084 0.00111 0.00202 0.00244 0.00276 0.00330 0.00466 0.00564 0.00668 0.00802 0.00838 0.00977 0.01050 0.01090 0.01152 0.01169 0.01239 0.01299 0.01422 0.01509 0.01621 0.01701 0.01859 0.02126 0.02330 0.02372 0.02593 0.02789 0.02996 0.03282 0.03421 0.03486 0.04086 0.04707 0.05148 0.05483 0.06144 0.06451 0.06982 0.07425 0.08090 0.08228 0.09067 0.10006 0.11187 0.15752 0.16710 0.19246 0.22575 0.27463 0.28837 0.32164 0.34915 0.36614 0.38487 0.40628 0.42747 0.45156 0.47204 0.47912 0.48987 0.49655 0.52240 0.52302 0.52312 0.52574 0.52622 1.18574 Angle between quadratic step and forces= 59.10 degrees. 1 2 3 0.00121227 0.00000114 0.00000000 0.00000086 0.00000031 0.00000031 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 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.92816 1.93466 1.96330 2.95752 2.93005 1.82579 1.83610 1.84697 3.27552 2.81326 1.85103 2.72276 3.49854 3.42710 1.86717 3.29902 1.82597 1.82602 1.82587 1.87265 1.82457 1.84003 2.66769 2.76109 2.66131 1.86541 1.86766 1.86305 1.79944 1.72985 1.81062 1.87967 2.01900 1.97783 1.90269 1.72719 1.83951 1.44742 2.07478 2.05292 2.03280 2.00308 1.84162 1.89764 1.79422 1.84106 1.95911 1.77286 1.83430 1.96007 1.94199 1.90708 1.85921 1.92548 1.86752 3.05211 3.07945 3.14327 2.97127 3.01187 2.92650 3.00541 3.19893 3.15000 3.16971 3.29317 3.16618 3.16261 3.15188 -2.75687 -0.53176 -0.77138 1.45373 -2.70666 -0.80157 -0.74428 1.16082 -0.04313 1.89604 -2.02749 -0.08832 0.49469 -1.49587 2.45053 -1.25916 3.03347 0.69668 -0.81272 1.15413 1.02251 2.98936 1.16069 -3.05378 -0.87400 -1.06162 1.00709 -3.09632 -3.08767 -1.00528 1.05304 -0.90474 1.17765 -3.04722 -2.76605 -0.81112 -0.83497 1.11997 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00004 0.00010 0.00060 -0.00035 -0.00001 -0.00002 -0.00002 0.00036 -0.00028 0.00003 -0.00004 0.00012 -0.00070 -0.00001 -0.00049 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00010 0.00018 -0.00010 0.00001 -0.00002 -0.00006 0.00005 -0.00024 -0.00054 -0.00004 0.00007 0.00003 -0.00046 0.00034 -0.00001 -0.00008 -0.00037 0.00026 -0.00126 0.00155 -0.00005 0.00088 0.00041 -0.00022 0.00335 -0.00014 0.00007 -0.00000 -0.00003 0.00005 -0.00004 0.00009 -0.00007 0.00041 -0.00015 0.00005 0.00051 0.00046 0.00013 -0.00024 -0.00001 -0.00023 0.00002 0.00008 -0.00020 -0.00079 -0.00059 -0.00010 -0.00005 -0.00012 -0.00008 -0.00133 -0.00128 -0.00133 -0.00128 -0.00005 0.00023 -0.00004 0.00024 -0.00002 0.00145 0.00180 0.00023 0.00170 0.00205 0.00001 0.00095 -0.00014 0.00081 -0.00013 -0.00078 -0.00048 -0.00031 -0.00095 -0.00066 0.00041 0.00034 0.00026 0.00044 0.00036 0.00029 -0.00080 0.00061 -0.00102 0.00038 -0.00013 0.00004 0.00010 0.00060 -0.00035 -0.00001 -0.00002 -0.00002 0.00036 -0.00028 0.00003 -0.00004 0.00012 -0.00070 -0.00001 -0.00049 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00010 0.00018 -0.00010 0.00001 -0.00002 -0.00006 0.00005 -0.00024 -0.00054 -0.00004 0.00007 0.00003 -0.00046 0.00034 -0.00001 -0.00008 -0.00037 0.00026 -0.00126 0.00155 -0.00005 0.00088 0.00041 -0.00022 0.00335 -0.00014 0.00007 -0.00000 -0.00003 0.00005 -0.00004 0.00009 -0.00007 0.00041 -0.00015 0.00005 0.00051 0.00047 0.00013 -0.00024 -0.00001 -0.00023 0.00002 0.00008 -0.00020 -0.00079 -0.00059 -0.00010 -0.00005 -0.00012 -0.00008 -0.00133 -0.00128 -0.00133 -0.00128 -0.00005 0.00023 -0.00004 0.00024 -0.00002 0.00145 0.00180 0.00023 0.00170 0.00205 0.00001 0.00095 -0.00013 0.00081 -0.00013 -0.00077 -0.00048 -0.00031 -0.00095 -0.00066 0.00041 0.00034 0.00026 0.00044 0.00036 0.00029 -0.00080 0.00061 -0.00102 0.00038 1.92803 1.93470 1.96340 2.95812 2.92969 1.82578 1.83608 1.84695 3.27587 2.81298 1.85107 2.72272 3.49866 3.42640 1.86716 3.29853 1.82598 1.82602 1.82588 1.87264 1.82455 1.84004 2.66759 2.76127 2.66121 1.86542 1.86764 1.86299 1.79949 1.72961 1.81008 1.87963 2.01907 1.97786 1.90223 1.72754 1.83949 1.44733 2.07441 2.05318 2.03153 2.00463 1.84158 1.89852 1.79463 1.84084 1.96245 1.77272 1.83437 1.96007 1.94195 1.90713 1.85917 1.92557 1.86745 3.05252 3.07930 3.14331 2.97178 3.01233 2.92663 3.00517 3.19892 3.14977 3.16974 3.29325 3.16598 3.16182 3.15129 -2.75697 -0.53181 -0.77150 1.45366 -2.70799 -0.80285 -0.74561 1.15953 -0.04317 1.89628 -2.02753 -0.08808 0.49467 -1.49441 2.45233 -1.25893 3.03517 0.69873 -0.81271 1.15508 1.02237 2.99017 1.16057 -3.05456 -0.87448 -1.06193 1.00613 -3.09697 -3.08726 -1.00494 1.05330 -0.90431 1.17801 -3.04693 -2.76685 -0.81051 -0.83599 1.12035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004677 0.001212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378962e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.3732322847 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) -0.0263693241 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.020341 0.000000 1.023780 1.641911 0.000000 3.054660 2.090037 3.666115 0.000000 3.947573 4.490285 3.308664 5.982355 0.000000 3.729892 4.114506 3.254912 5.351357 0.971624 0.000000 2.527438 2.988719 2.976496 4.082123 3.495498 3.006374 0.000000 1.038933 1.655495 1.655413 3.285118 3.571285 3.233704 1.488714 0.000000 3.897770 4.596768 3.399944 6.197244 0.977373 1.526365 3.116490 3.386894 0.000000 2.972719 3.639652 3.186878 4.975040 3.025355 2.740912 0.979524 2.015514 2.426938 0.000000 2.581989 1.565053 2.996360 0.966166 5.482680 4.948849 4.087958 3.043014 5.770977 4.874089 0.000000 2.869457 1.976712 3.040395 1.554553 4.981666 4.380359 4.058715 3.180305 5.401428 4.791424 0.988064 0.000000 4.151434 5.005407 4.024043 6.619513 2.812137 3.059264 2.787542 3.438824 1.851349 1.813541 6.368307 6.232236 0.000000 5.045783 5.862969 4.963667 7.356135 3.405990 3.608268 3.365313 4.258183 2.467578 2.405158 7.175303 7.008752 0.966264 0.000000 4.235018 5.184568 4.107192 6.949560 3.396006 3.784411 3.290476 3.671350 2.453594 2.385573 6.654260 6.629203 0.966287 1.538489 0.000000 2.573084 3.045937 1.550514 4.879260 2.718420 3.003055 4.014233 3.007822 3.073608 3.945463 4.084351 3.857869 4.229204 5.145772 4.313076 0.000000 3.035020 3.209886 2.073550 4.763426 3.154221 3.307030 4.586398 3.551611 3.723465 4.640135 3.893930 3.536891 5.059351 5.946779 5.225980 0.966210 0.000000 2.934338 3.463089 2.016677 5.204679 1.733329 2.117066 3.686061 3.032039 2.182769 3.471094 4.507961 4.142685 3.593126 4.445213 3.832820 0.990966 1.557830 0.000000 3.710884 3.164224 3.495555 3.173804 4.145270 3.474886 4.304094 3.777544 4.799878 4.831168 2.719114 1.745765 6.028275 6.720246 6.588429 3.713225 3.232705 3.671955 0.000000 4.600973 3.979527 4.450537 3.546668 4.861302 4.123919 4.981045 4.606943 5.546770 5.546587 3.267676 2.292669 6.785015 7.410025 7.407769 4.652043 4.120829 4.563677 0.965523 0.000000 3.485292 3.119311 3.325760 3.344914 3.514457 2.720770 3.545045 3.295187 4.094537 4.032878 3.028908 2.162890 5.249940 5.880196 5.887085 3.628335 3.371949 3.375057 0.973701 1.539503 0.000000 3.402948 3.507155 3.754919 3.984438 3.678325 2.882001 1.440822 2.480179 3.560467 2.037863 4.126718 3.845047 3.658338 4.045738 4.383927 4.618094 4.962685 4.167848 3.748690 4.200815 2.868434 0.000000 4.714928 4.898330 5.039518 5.264852 4.274325 3.522850 2.369105 3.725422 4.020648 2.579399 5.497914 5.191210 3.821680 3.863574 4.650999 5.773638 6.167389 5.178265 4.914170 5.223403 3.979100 1.411681 0.000000 3.606028 3.640266 3.585645 4.204607 2.826090 1.876132 2.395415 2.922215 3.082696 2.699548 4.103122 3.514920 3.905995 4.358577 4.698597 4.010416 4.166058 3.432625 2.793444 3.231124 1.822664 1.461105 2.302397 0.000000 3.599076 3.334988 4.167296 3.060762 4.845186 4.005337 2.323454 2.882326 4.839551 3.196366 3.488640 3.314109 4.949768 5.377618 5.577098 5.253533 5.446367 5.010953 3.612691 3.897234 2.944628 1.408306 2.314537 2.306825 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:-.9241,.9893,-1.66;-1.8132,.5339,-1.4521;-.8273,1.767,-1.0012;-3.1568,-1.0535,-1.2438;1.4099,1.7307,1.4362;1.0028,.8536,1.5308;.902,-.6547,-1.0679;-.1732,.3085,-1.4318;2.0851,1.588,.744;1.7233,-.1419,-.9192;-3.1504,-.1252,-.976;-2.9797,-.1341,-.0028;3.1104,1.0019,-.6817;3.9722,.6027,-.5037;3.2566,1.618,-1.4116;-.6001,2.9023,.0301;-1.3744,2.9582,.6055;.1263,2.5403,.5987;-2.3789,.0595,1.6248;-2.8129,-.5366,2.2481;-1.4704,-.2804,1.5395;.5914,-1.5594,.0095;1.6821,-2.392,.3412;.2382,-.8325,1.2268;-.5277,-2.3374,-.3449; 0.7106731 0.6174832 0.4588737 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074803276162 -860.074803276 1 8.572745087903e+02 -3.666590651140e+03 1.135883397743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 7.94D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D+00 1.33D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.23D-02 1.92D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.03D-04 7.88D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.79D-07 3.37D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.78D-10 1.17D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.63D-13 3.96D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.86D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 438 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.518 0.196 92.596 0.447 1.425 90.326 92.082 0.180 87.111 0.003 0.485 85.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4380.100S Tue Apr 25 07:21:47 2023 -24.64748 -24.63770 -24.63676 -19.17094 -19.14712 -19.13501 -19.13449 -19.13322 -19.12297 -19.11678 -6.85211 -1.19445 -1.15213 -1.14924 -1.07595 -1.03577 -1.02841 -1.02433 -1.01395 -1.00694 -1.00223 -0.57632 -0.56939 -0.56810 -0.54858 -0.54710 -0.54093 -0.53894 -0.53388 -0.51818 -0.49786 -0.49171 -0.44929 -0.43691 -0.42634 -0.41630 -0.41427 -0.40973 -0.40550 -0.39715 -0.39339 -0.38354 -0.37853 -0.36776 -0.35900 -0.34124 -0.33702 -0.33536 -0.32948 -0.32449 -0.32091 -0.00557 0.01537 0.02693 0.03230 0.05811 0.07666 0.07890 0.08315 0.09610 0.11558 0.12312 0.13022 0.13519 0.13647 0.14683 0.14759 0.15629 0.16619 0.16789 0.17216 0.18093 0.18970 0.19950 0.20200 0.20546 0.21014 0.22113 0.23234 0.23421 0.23908 0.24431 0.24970 0.25351 0.26125 0.26457 0.27056 0.27178 0.27587 0.28428 0.28662 0.29287 0.29666 0.30160 0.30998 0.32308 0.32559 0.33266 0.34250 0.35918 0.36329 0.37019 0.38349 0.39405 0.40783 0.42544 0.43123 0.43548 0.45048 0.48378 0.49321 0.50369 0.51967 0.52631 0.53095 0.53968 0.54505 0.55606 0.57361 0.57818 0.57956 0.58873 0.60082 0.60799 0.61488 0.65057 0.67115 0.68159 0.68409 0.72384 0.79012 0.92148 0.93947 0.96470 0.96631 0.97854 0.98823 0.99061 0.99440 1.00790 1.02540 1.02589 1.04340 1.05920 1.06394 1.07372 1.08126 1.09219 1.09821 1.11187 1.12260 1.13976 1.15605 1.17518 1.20660 1.23741 1.24606 1.26494 1.26534 1.29032 1.30283 1.31168 1.31698 1.34765 1.34882 1.35613 1.36622 1.37705 1.38471 1.40527 1.40696 1.41498 1.42784 1.43198 1.43707 1.45620 1.46562 1.47842 1.48766 1.50454 1.52050 1.53542 1.54711 1.58012 1.59062 1.61310 1.62375 1.63556 1.63756 1.65520 1.66389 1.68433 1.71605 1.73202 1.75720 1.76640 1.79527 1.81457 1.84180 1.87151 1.97486 1.98869 2.01501 2.02190 2.02643 2.04317 2.09680 2.11757 2.16998 2.17974 2.21530 2.23146 2.27126 2.28990 2.29569 2.35316 2.37292 2.39793 2.43012 2.45800 2.50006 2.56449 2.57308 2.59650 2.63791 2.66628 2.69848 2.72127 2.74529 2.74998 2.77012 2.80770 2.85175 2.86384 2.92822 3.08567 3.09351 3.09672 3.10574 3.10927 3.12115 3.13594 3.13748 3.15373 3.16700 3.17928 3.20869 3.22896 3.27994 3.29834 3.30571 3.31232 3.31672 3.32890 3.35704 3.51562 3.52638 3.68072 3.68596 3.69755 3.72065 3.72903 3.78625 3.80632 3.81712 3.82540 3.84147 3.84976 3.85276 3.87404 3.88854 3.89645 3.90628 3.92178 3.92835 3.93688 3.93992 3.94654 3.97166 4.09412 4.22143 4.23461 4.37838 4.64014 4.66307 4.97517 4.99174 5.00351 5.00839 5.02376 5.08403 5.16225 5.29513 5.37314 5.40016 5.41332 5.42165 5.46335 5.60708 5.60898 5.64558 5.65923 5.66056 5.69683 5.72700 5.77848 6.32500 6.33324 6.35613 6.42039 6.42213 6.45617 6.51878 6.60907 6.65461 14.56412 49.86522 49.87496 49.88207 49.91507 49.93407 49.94253 49.98873 66.83847 66.84939 66.86767 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 -0.724012 0.501801 0.497104 0.317160 -0.663698 0.300172 -0.910572 0.529861 0.375495 0.462340 -0.708999 0.418015 -0.667496 0.335654 0.328259 -0.702298 0.315873 0.405059 -0.688910 0.337295 0.335093 0.997583 -0.434323 -0.497354 -0.459102 -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 0.804754 0.011970 -0.448233 0.026176 -0.003583 0.018634 -0.016522 0.997583 -0.434323 -0.497354 -0.459102 -0.00000 2.63613460e-01 1.89872852e+00 -4.57422151e-01 9.75177131e+01 1.96130017e-01 9.25960740e+01 4.46673214e-01 1.42490431e+00 9.03256950e+01 -13.1510 -4.1731 -0.0012 -0.0011 -0.0008 8.1673 25.8741 34.7551 47.2026 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 24.9761 34.6763 47.0468 51.3221 68.4871 76.0387 77.3676 93.3926 106.7913 155.1584 156.1238 162.5039 196.8853 211.3949 227.8373 229.3833 244.3508 257.9348 263.3174 285.7959 295.5776 299.9316 323.8190 349.4004 369.7089 384.8495 387.7279 414.7738 451.8464 478.8622 495.8154 510.1433 518.5999 549.0143 566.5660 681.8647 703.0121 731.2122 774.5100 800.4336 870.1503 925.2801 945.3674 979.2549 1001.2660 1039.8673 1241.2433 1345.9665 1590.0282 1601.4548 1623.3338 1630.5569 1650.4402 1751.7231 1759.3873 2371.4324 2628.3373 2806.2155 3277.5608 3340.4637 3507.5339 3564.9790 3646.8911 3706.7167 3776.0305 3814.3021 3814.8127 3831.1000 3857.2313 5.4124 5.2340 4.5315 7.2641 7.8879 6.3849 5.6816 6.5750 6.4259 4.0572 6.5922 7.5737 4.7231 1.2997 5.3032 4.5852 6.4314 1.0570 1.2210 4.0420 2.0378 1.9596 1.1725 7.6621 1.1023 5.7351 1.1245 1.1035 1.1235 1.1125 9.2214 8.7514 5.4730 1.1853 1.0654 1.0551 1.0701 11.2257 1.0486 1.0601 8.2564 1.1862 1.1285 1.2286 2.1756 7.1885 1.2582 1.0996 1.0848 1.0799 1.0692 1.0693 1.0741 1.0381 1.0400 1.1267 1.1116 1.0385 1.0666 1.0655 1.0682 1.0610 1.0581 1.0674 1.0456 1.0662 1.0665 1.0710 1.0826 0.0020 0.0037 0.0059 0.0113 0.0218 0.0218 0.0200 0.0338 0.0432 0.0575 0.0947 0.1178 0.1079 0.0342 0.1622 0.1421 0.2262 0.0414 0.0499 0.1945 0.1049 0.1039 0.0724 0.5511 0.0888 0.5005 0.0996 0.1119 0.1351 0.1503 1.3356 1.3419 0.8672 0.2105 0.2015 0.2890 0.3116 3.5363 0.3706 0.4002 3.6832 0.5983 0.5942 0.6941 1.2851 4.5798 1.1421 1.1737 1.6159 1.6318 1.6601 1.6750 1.7238 1.8768 1.8967 3.7333 4.5244 4.8183 6.7506 7.0053 7.7427 7.9445 8.2910 8.6412 8.7840 9.1395 9.1445 9.2619 9.4900 8.6858 6.0787 23.4182 10.3028 5.9793 0.0639 6.9546 2.1732 11.0098 14.0307 4.5975 3.2496 67.0830 51.3623 37.4525 36.7354 131.4062 153.2537 206.8342 168.7231 204.3410 8.8454 74.9109 11.3975 118.9311 19.8133 212.7696 119.6569 54.7232 230.3912 30.7563 13.3537 66.5633 318.4800 281.6403 174.3814 229.2562 72.4855 238.7883 113.6967 438.7403 214.9933 124.4159 33.6004 674.7990 844.9868 171.2928 518.8487 103.3127 210.9704 21.8431 123.7950 153.1812 48.9295 75.7665 3501.2214 3292.2396 1311.1865 1344.0870 1208.1874 831.8250 801.7242 566.3662 453.1808 37.1765 141.5975 146.5255 170.7192 206.4906 0.00 -0.05 -0.03 0.02 -0.07 -0.03 -0.02 -0.06 -0.02 0.12 -0.14 0.25 -0.10 -0.05 0.06 -0.06 -0.07 0.03 0.03 -0.01 -0.01 0.02 -0.04 -0.03 -0.08 -0.00 0.07 0.01 0.01 0.02 0.03 -0.08 0.05 0.04 0.14 0.05 -0.04 0.06 0.08 -0.03 0.09 0.08 -0.05 0.08 0.09 -0.11 -0.10 0.04 -0.13 -0.18 0.01 -0.11 -0.08 0.05 0.14 0.43 0.00 0.11 0.58 0.13 0.09 0.29 -0.00 0.01 -0.04 -0.04 0.01 -0.05 -0.06 -0.00 -0.08 -0.03 0.02 -0.04 -0.08 0.05 0.03 0.03 0.03 0.02 -0.07 0.01 -0.04 0.12 0.05 -0.02 -0.15 0.18 -0.05 0.02 0.17 -0.05 0.03 -0.01 -0.04 -0.00 0.02 -0.01 0.01 0.10 -0.02 -0.06 -0.01 -0.04 -0.04 0.01 -0.01 -0.16 -0.03 0.01 -0.16 -0.06 0.04 -0.22 0.01 0.13 -0.36 -0.24 0.05 -0.25 -0.07 -0.16 0.27 -0.04 -0.35 0.33 0.03 -0.11 0.17 -0.06 0.08 -0.15 -0.07 0.10 -0.13 -0.05 0.10 -0.10 -0.01 0.01 0.05 0.00 0.04 0.09 -0.02 0.07 0.01 0.00 -0.02 0.08 0.09 -0.02 -0.04 0.07 0.02 -0.04 0.10 -0.00 -0.06 -0.05 0.12 -0.07 -0.06 -0.00 0.08 -0.02 -0.02 0.06 0.03 -0.06 0.06 0.06 -0.04 0.00 -0.07 0.05 0.06 0.00 -0.03 0.08 0.04 0.10 -0.03 0.07 0.04 -0.03 -0.17 0.25 -0.08 -0.03 0.47 -0.29 -0.51 0.28 -0.12 0.08 0.02 -0.09 0.03 0.09 -0.16 0.00 0.00 -0.00 0.07 -0.06 -0.03 0.04 -0.06 -0.05 0.07 -0.07 0.01 -0.00 -0.06 0.04 -0.06 -0.16 -0.02 0.09 -0.08 0.07 -0.08 0.03 0.05 -0.00 0.01 0.05 -0.01 0.04 0.09 0.07 0.03 0.01 0.06 0.02 0.10 -0.00 -0.16 0.09 -0.08 -0.13 -0.00 -0.02 -0.03 -0.03 -0.02 -0.02 0.01 -0.01 -0.14 0.08 -0.04 -0.00 -0.04 0.00 0.03 0.07 -0.06 0.07 0.08 -0.12 0.09 -0.09 -0.04 0.19 -0.29 -0.33 0.19 -0.05 0.26 0.09 -0.08 0.24 0.31 -0.12 0.15 0.00 -0.01 -0.14 0.07 0.09 -0.15 0.07 0.08 -0.16 0.01 0.05 0.01 -0.03 -0.02 0.10 0.15 0.13 -0.22 -0.03 -0.09 0.16 -0.22 -0.10 -0.07 0.08 0.01 -0.12 0.14 -0.06 -0.06 0.08 0.01 -0.33 0.30 -0.21 -0.10 -0.03 -0.03 -0.07 -0.03 0.02 -0.14 0.01 0.06 -0.13 0.03 0.07 -0.10 -0.04 -0.02 -0.12 0.01 -0.03 -0.19 0.26 -0.10 -0.08 0.13 -0.12 -0.07 -0.12 0.01 -0.13 -0.22 0.10 0.08 -0.13 0.03 -0.05 0.09 -0.00 -0.05 0.11 -0.01 -0.07 0.04 0.00 0.10 0.04 -0.20 0.06 0.12 -0.15 0.08 -0.03 -0.15 0.07 -0.06 0.06 0.21 0.07 -0.08 0.10 -0.15 0.12 0.12 -0.19 0.16 -0.13 -0.13 -0.08 -0.14 -0.10 -0.04 -0.03 -0.16 -0.06 -0.30 -0.00 -0.01 0.13 0.04 0.26 0.12 0.04 0.23 -0.03 -0.01 -0.11 -0.12 -0.14 -0.13 0.14 0.04 0.26 -0.08 0.07 -0.10 -0.20 -0.01 0.00 -0.12 -0.03 -0.01 -0.09 0.02 0.15 -0.13 -0.08 0.11 -0.01 0.13 0.26 0.19 -0.21 -0.08 0.20 -0.05 -0.08 0.17 -0.16 -0.02 0.03 -0.01 -0.07 0.11 -0.02 -0.03 0.05 0.05 -0.11 0.01 0.06 -0.04 0.02 0.06 -0.05 0.08 0.13 -0.07 -0.02 0.05 0.06 0.09 -0.09 -0.09 0.06 -0.02 -0.04 0.09 -0.09 -0.08 -0.39 0.36 0.06 -0.04 0.03 -0.05 -0.01 0.02 -0.05 0.11 -0.09 -0.06 0.07 -0.09 -0.09 -0.03 0.05 -0.04 0.08 -0.05 -0.02 -0.05 0.35 0.11 -0.01 0.24 0.10 0.03 0.03 0.02 0.04 0.06 0.08 0.05 0.00 0.00 -0.17 -0.17 0.02 -0.21 -0.40 -0.01 -0.12 -0.09 0.00 -0.01 -0.06 0.12 0.00 -0.18 0.02 -0.01 -0.05 0.03 0.04 -0.02 -0.03 0.01 -0.00 0.11 -0.04 0.06 -0.10 0.06 -0.04 -0.06 -0.12 -0.11 0.03 -0.11 -0.11 0.02 -0.12 -0.08 -0.01 -0.35 0.02 0.00 0.05 -0.15 -0.10 0.07 -0.15 -0.10 0.08 0.16 0.18 -0.06 -0.04 0.07 0.08 -0.12 -0.07 0.08 0.14 0.20 -0.23 0.02 0.00 -0.19 0.00 -0.01 0.26 0.15 -0.06 0.31 0.22 -0.16 0.12 0.17 -0.07 0.05 -0.09 -0.06 0.10 0.00 -0.01 0.06 -0.13 -0.10 -0.08 0.03 -0.05 -0.10 0.11 0.01 -0.09 -0.00 -0.02 0.03 0.04 0.06 -0.01 -0.02 0.01 -0.03 -0.12 0.14 0.03 0.11 -0.11 -0.02 -0.09 0.34 -0.04 -0.09 0.23 -0.03 -0.06 0.31 -0.23 -0.01 -0.07 0.01 0.14 -0.06 -0.00 0.15 -0.08 0.13 -0.15 -0.09 0.02 -0.08 0.22 0.01 0.14 -0.06 0.09 -0.11 -0.03 -0.19 -0.02 -0.03 -0.21 -0.07 -0.03 0.01 0.05 0.04 0.03 0.13 0.12 0.02 0.01 0.01 0.00 0.18 0.05 0.04 0.30 0.10 0.02 0.22 0.05 0.01 0.04 -0.13 0.10 0.09 -0.01 0.01 0.07 -0.20 0.05 -0.08 -0.04 -0.03 -0.13 0.07 0.03 0.05 -0.13 0.02 -0.03 -0.06 -0.06 0.10 -0.05 -0.07 0.09 -0.03 -0.02 0.07 -0.01 0.14 -0.00 -0.00 0.11 0.03 -0.16 0.11 0.04 -0.09 -0.11 -0.09 -0.05 -0.12 0.07 -0.08 0.09 0.00 -0.18 -0.12 -0.09 -0.06 0.04 0.00 -0.01 0.02 0.02 -0.00 0.11 0.21 0.14 0.09 0.30 0.41 0.32 0.37 0.31 0.04 -0.04 0.03 0.08 -0.09 0.10 0.10 -0.04 -0.05 -0.06 0.01 0.03 -0.07 -0.02 -0.01 -0.06 0.03 0.04 -0.05 -0.07 0.00 -0.00 -0.03 -0.04 -0.01 -0.03 -0.02 -0.04 -0.14 0.10 -0.09 0.08 -0.01 -0.08 0.05 0.01 -0.06 0.06 0.02 0.01 0.00 -0.04 -0.09 -0.19 -0.05 -0.11 -0.18 -0.11 -0.02 -0.02 -0.02 -0.11 0.09 -0.05 -0.06 -0.15 -0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.18 -0.11 0.03 0.06 0.06 0.02 0.09 0.11 0.02 0.05 0.15 0.10 0.02 -0.00 0.02 0.03 0.04 0.03 -0.01 -0.08 0.00 0.41 -0.11 -0.16 0.42 0.01 -0.05 0.38 -0.19 -0.21 -0.06 0.02 -0.00 -0.09 0.08 0.18 -0.12 0.09 -0.04 -0.04 0.00 0.00 -0.03 0.00 -0.06 -0.03 0.01 -0.05 -0.03 0.00 -0.06 -0.02 0.01 0.01 0.27 0.37 0.05 0.22 0.42 0.26 -0.05 0.08 0.13 -0.03 0.01 0.01 0.18 0.20 -0.01 -0.06 0.07 0.18 0.00 0.00 0.03 0.09 -0.02 0.02 -0.06 -0.03 0.01 -0.05 -0.04 -0.05 -0.15 -0.14 -0.10 -0.03 -0.02 -0.02 0.01 -0.12 0.05 0.07 0.14 -0.07 0.17 -0.05 -0.06 0.10 0.04 -0.01 0.13 -0.16 -0.04 -0.07 -0.05 0.02 -0.05 -0.01 0.05 -0.19 -0.17 0.06 0.03 -0.11 -0.20 -0.08 0.02 -0.06 -0.08 0.01 -0.01 -0.07 0.02 -0.08 0.03 0.01 0.02 -0.01 0.04 0.28 -0.04 0.03 0.13 -0.04 -0.06 -0.04 -0.09 0.04 -0.07 0.06 0.10 0.36 -0.03 -0.08 -0.04 0.02 0.01 0.02 0.02 0.02 0.02 0.30 0.02 -0.11 0.38 0.03 -0.51 -0.01 0.07 -0.13 -0.12 0.10 -0.05 -0.17 0.13 -0.12 -0.18 0.15 0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 -0.05 -0.01 -0.01 -0.04 -0.01 0.00 0.01 -0.04 -0.02 -0.09 0.06 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.06 0.04 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.09 0.12 -0.04 -0.03 0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.07 -0.10 -0.28 -0.24 0.52 0.68 -0.19 -0.18 0.01 0.00 0.00 -0.02 0.06 -0.05 -0.04 -0.01 0.06 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.07 0.11 0.01 0.07 0.14 -0.15 0.05 0.08 0.10 -0.08 -0.05 -0.35 -0.11 0.08 0.00 -0.05 0.05 0.02 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.06 0.09 0.05 -0.01 -0.02 0.01 -0.18 -0.07 -0.28 -0.24 -0.14 -0.31 0.06 0.01 -0.03 0.06 -0.01 -0.08 0.01 -0.10 -0.14 0.07 -0.08 0.01 0.07 -0.01 -0.00 0.07 -0.08 0.03 0.12 0.02 0.31 0.33 -0.09 0.35 0.12 0.07 0.05 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.03 -0.00 0.14 -0.20 -0.03 0.13 -0.16 -0.08 0.04 -0.16 -0.15 -0.25 -0.00 -0.10 0.20 -0.14 0.03 0.06 -0.08 -0.00 -0.05 0.02 -0.01 0.20 -0.21 0.08 0.09 -0.20 -0.07 -0.02 -0.01 -0.06 -0.05 -0.01 -0.09 -0.06 -0.05 -0.10 -0.03 0.03 0.04 -0.03 0.09 0.17 0.11 0.33 0.32 -0.14 0.21 -0.01 -0.18 0.05 -0.04 -0.16 0.23 -0.02 0.08 -0.01 0.10 0.10 0.04 0.16 0.05 -0.05 0.04 -0.05 0.01 0.01 0.01 0.09 -0.06 -0.05 -0.00 0.00 -0.05 0.01 0.03 0.26 -0.16 0.13 0.25 -0.09 0.06 0.23 -0.15 0.11 -0.12 -0.01 0.11 -0.19 0.14 -0.03 -0.13 0.13 0.05 -0.10 0.03 -0.01 0.29 -0.24 0.17 -0.11 0.11 0.05 -0.05 -0.05 -0.03 0.01 -0.00 0.09 0.06 -0.00 0.08 0.13 0.04 -0.04 0.17 0.09 -0.09 0.06 -0.00 -0.09 0.13 -0.11 0.05 0.09 -0.18 0.01 0.13 -0.09 0.09 0.03 -0.03 -0.10 -0.10 0.19 0.02 -0.02 -0.19 0.00 -0.11 0.01 0.00 0.02 0.15 -0.18 -0.12 -0.02 -0.00 -0.10 -0.03 0.08 -0.02 0.01 -0.00 -0.02 0.01 0.02 -0.00 0.01 -0.00 -0.10 0.06 -0.18 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.17 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.05 0.05 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 -0.15 0.66 0.54 -0.10 -0.34 0.22 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.01 0.03 0.04 -0.00 0.01 -0.03 0.04 0.00 -0.08 0.07 0.13 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.11 0.04 -0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.05 -0.08 -0.03 -0.08 -0.05 0.25 0.70 0.60 0.01 -0.02 -0.00 0.02 -0.03 0.01 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.06 -0.06 0.00 0.03 -0.02 0.01 0.00 0.01 -0.00 -0.01 0.02 0.00 -0.02 0.02 0.01 0.02 -0.02 -0.20 -0.21 0.06 -0.25 -0.26 0.12 -0.18 -0.22 -0.01 -0.08 0.17 -0.32 -0.06 0.04 -0.03 -0.02 0.02 -0.04 -0.02 0.01 0.00 -0.14 -0.13 0.02 0.02 0.04 0.04 -0.07 0.08 0.03 0.24 0.12 -0.14 0.06 -0.08 -0.11 0.01 0.03 0.02 -0.09 -0.32 -0.28 0.02 -0.02 -0.02 0.05 0.00 0.07 0.15 0.17 0.19 0.08 -0.05 -0.00 0.03 0.02 0.07 0.16 -0.12 0.03 0.07 0.17 -0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.04 0.03 0.13 -0.04 0.00 0.11 -0.04 0.05 0.16 0.08 0.06 -0.11 0.04 -0.02 0.04 0.03 -0.00 0.11 0.00 -0.01 -0.00 -0.03 0.06 0.08 -0.08 -0.05 -0.08 0.06 -0.10 -0.03 0.07 0.04 -0.04 0.01 -0.03 -0.03 -0.01 -0.06 -0.04 0.21 0.66 0.51 -0.09 -0.03 -0.02 -0.05 -0.10 -0.12 -0.07 0.12 -0.17 -0.10 -0.02 -0.01 0.01 0.01 0.01 0.06 -0.03 0.01 0.02 0.05 -0.02 -0.01 0.01 -0.01 0.02 0.04 -0.03 -0.02 -0.01 0.01 -0.02 0.02 0.01 -0.04 -0.06 -0.13 -0.04 -0.07 -0.08 -0.03 -0.08 -0.15 -0.13 -0.02 0.03 -0.05 0.04 0.00 -0.04 0.04 0.09 0.01 -0.01 -0.00 -0.01 -0.03 -0.10 -0.13 -0.00 -0.06 0.05 -0.08 -0.03 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.07 -0.05 0.25 0.69 0.49 -0.10 -0.00 -0.01 0.07 0.08 0.13 0.08 0.05 0.15 0.05 -0.01 0.09 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 0.04 0.01 0.03 0.03 0.03 -0.03 -0.26 0.08 -0.24 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.02 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.02 -0.01 0.05 -0.02 -0.30 0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.02 0.00 0.00 -0.00 -0.02 -0.07 -0.02 -0.00 -0.00 -0.00 -0.06 -0.01 -0.04 0.55 -0.03 0.37 0.13 0.52 -0.18 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.04 0.03 0.01 -0.06 -0.01 -0.07 -0.01 -0.01 0.03 -0.02 0.10 -0.01 -0.03 -0.00 -0.01 -0.06 -0.27 0.00 0.26 0.23 0.05 0.01 0.15 0.07 0.13 0.05 0.01 0.24 0.31 0.02 0.02 -0.03 0.02 0.13 -0.02 -0.04 -0.05 -0.04 0.03 0.20 0.19 0.02 0.18 0.17 -0.00 -0.03 -0.01 0.04 0.06 0.03 0.01 -0.03 -0.03 0.04 -0.00 0.01 -0.21 0.07 -0.10 -0.05 -0.26 0.05 0.01 0.02 0.01 -0.14 -0.20 -0.15 -0.04 0.28 -0.14 0.16 -0.21 0.09 -0.02 -0.03 0.00 -0.05 0.04 0.08 0.06 0.00 -0.06 0.66 -0.05 0.22 -0.00 -0.00 0.00 -0.04 0.01 0.00 0.01 0.00 0.01 -0.03 -0.04 0.00 0.00 -0.03 0.02 -0.00 0.01 0.01 -0.02 0.03 -0.02 -0.21 0.30 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.02 -0.02 0.01 0.03 -0.00 -0.02 -0.34 -0.00 0.06 0.02 -0.06 -0.01 -0.03 -0.01 0.27 0.09 0.31 -0.00 0.03 -0.23 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.06 -0.06 0.07 0.01 0.06 0.04 0.12 -0.03 -0.00 0.23 0.03 -0.07 -0.02 -0.03 0.01 0.12 -0.12 -0.23 -0.28 0.04 -0.03 0.02 -0.18 0.13 0.10 0.21 0.08 -0.28 0.06 -0.10 0.00 0.02 -0.00 0.08 -0.01 -0.02 0.03 -0.01 0.01 0.12 0.21 0.07 -0.07 -0.02 -0.02 0.01 0.00 -0.03 -0.09 -0.38 -0.12 0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.15 0.04 -0.06 0.03 0.06 0.27 -0.08 -0.00 0.01 -0.11 0.06 0.13 0.28 0.06 0.07 0.04 -0.09 -0.22 0.03 -0.01 -0.03 0.03 -0.03 -0.07 -0.06 -0.06 0.04 0.17 -0.05 0.20 0.01 0.01 -0.02 0.12 -0.04 0.03 -0.02 0.00 -0.00 0.03 -0.02 -0.01 -0.04 0.08 -0.08 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.07 0.19 0.01 0.01 -0.00 0.01 0.01 -0.03 -0.07 -0.02 0.04 0.04 -0.02 -0.05 0.03 -0.01 0.81 -0.06 -0.19 -0.07 0.23 -0.01 -0.02 -0.01 0.13 0.09 0.19 -0.00 0.03 -0.08 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.18 0.17 0.67 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.31 -0.56 -0.21 -0.01 0.00 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.03 0.01 -0.02 -0.07 -0.04 -0.01 -0.11 -0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.03 0.01 0.03 -0.02 -0.01 -0.01 -0.03 -0.01 -0.06 0.10 0.08 0.12 -0.00 -0.06 0.46 0.14 -0.42 0.00 0.00 -0.01 0.17 -0.06 0.06 0.02 -0.01 0.01 -0.04 -0.07 -0.02 -0.07 0.10 -0.10 -0.00 0.02 0.02 -0.04 0.01 0.03 0.14 -0.32 -0.01 0.00 -0.01 0.01 0.01 -0.02 -0.05 -0.02 0.04 0.04 0.02 0.01 0.03 -0.23 0.00 -0.32 -0.20 -0.08 0.25 0.01 0.01 -0.00 -0.10 -0.03 -0.12 0.05 0.09 0.22 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.01 0.01 0.01 0.02 -0.01 -0.02 -0.00 0.03 -0.06 -0.07 -0.04 0.02 0.37 0.08 -0.23 -0.00 -0.01 0.01 -0.26 0.10 -0.11 0.00 -0.01 0.00 0.01 -0.02 0.02 0.09 -0.14 0.13 0.01 -0.02 -0.00 -0.04 0.01 0.02 0.15 -0.16 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.06 0.03 -0.04 -0.04 -0.04 -0.02 -0.01 0.32 0.26 0.44 0.23 0.13 -0.27 -0.00 -0.00 -0.01 -0.03 0.00 -0.02 0.07 0.15 0.23 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.02 -0.06 0.02 0.03 -0.04 0.07 -0.01 -0.04 0.13 -0.01 -0.00 0.00 0.10 -0.09 -0.26 0.13 -0.07 -0.30 0.05 0.02 -0.19 0.15 0.24 0.11 0.14 -0.06 -0.38 -0.01 0.00 -0.02 -0.01 0.12 -0.01 -0.00 -0.00 0.01 0.01 0.03 0.00 -0.03 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 0.00 0.02 0.04 -0.00 0.01 -0.02 -0.01 0.05 0.00 0.04 0.09 0.14 0.15 -0.01 0.24 -0.01 -0.30 0.01 -0.13 -0.10 -0.02 0.35 0.29 -0.07 0.06 -0.02 -0.02 0.00 0.02 -0.09 0.08 -0.06 0.02 -0.03 0.21 0.04 -0.08 -0.00 0.01 -0.01 0.14 -0.03 0.23 0.30 0.21 -0.03 0.13 0.14 -0.07 -0.03 -0.06 -0.02 0.26 0.19 0.38 -0.02 0.01 0.00 0.01 -0.04 -0.00 -0.02 -0.01 -0.02 -0.05 -0.05 0.02 0.03 0.06 0.05 -0.00 0.01 -0.00 0.05 -0.03 0.07 0.02 -0.07 -0.08 -0.02 0.00 -0.00 -0.07 0.02 -0.02 0.04 0.09 0.19 -0.11 0.06 -0.20 -0.19 0.21 0.10 0.19 -0.22 -0.12 -0.15 -0.22 0.14 0.05 -0.04 0.01 0.04 0.04 0.04 0.06 -0.05 -0.00 0.13 0.09 -0.27 0.01 0.01 0.00 -0.12 0.06 -0.14 -0.19 0.21 -0.15 0.06 -0.12 0.06 0.04 0.00 0.04 -0.15 0.22 -0.37 0.01 0.00 0.03 -0.05 -0.22 0.03 0.01 -0.00 0.01 0.06 0.10 0.03 -0.07 -0.07 -0.06 -0.01 -0.03 -0.01 0.04 0.11 0.05 0.03 0.07 -0.01 -0.01 0.03 0.01 0.02 -0.06 -0.05 -0.14 -0.24 -0.39 0.13 0.06 -0.07 -0.04 -0.13 0.14 -0.05 -0.18 -0.13 0.11 0.13 0.15 -0.00 -0.00 0.02 -0.02 -0.02 -0.12 -0.06 -0.00 0.03 -0.07 -0.08 0.27 -0.01 0.00 -0.00 0.19 -0.08 0.13 -0.02 0.02 -0.01 -0.01 -0.01 0.05 0.01 0.05 0.00 -0.02 0.03 -0.04 -0.01 0.00 -0.03 0.22 0.24 -0.06 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.09 0.00 -0.01 -0.08 -0.05 0.00 -0.04 -0.02 -0.02 0.08 0.07 0.24 0.44 0.66 0.02 0.00 -0.01 0.02 -0.03 0.02 -0.03 -0.02 -0.04 0.01 0.03 0.02 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.08 0.05 -0.05 0.06 0.03 -0.09 -0.03 -0.00 -0.01 0.61 -0.25 0.43 -0.01 -0.01 -0.00 0.03 0.03 0.07 0.12 0.14 0.11 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.04 -0.07 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 0.02 -0.02 0.17 0.00 0.24 0.04 -0.28 -0.27 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.06 -0.12 -0.17 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.00 0.06 -0.01 0.00 -0.03 -0.01 0.02 -0.01 0.01 -0.05 -0.07 0.06 0.13 0.01 -0.01 -0.01 -0.04 -0.05 -0.02 0.57 -0.33 0.60 -0.13 0.17 0.14 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.06 0.12 0.04 -0.06 -0.06 0.00 0.00 0.02 -0.14 0.06 -0.18 -0.09 -0.05 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 0.11 -0.12 0.09 -0.09 0.12 -0.04 -0.01 0.02 -0.00 -0.01 0.01 0.06 -0.03 0.03 0.01 -0.04 -0.03 -0.13 -0.16 -0.07 -0.15 0.08 -0.16 -0.45 0.56 0.49 0.00 -0.00 0.00 0.10 0.01 -0.01 0.01 -0.02 -0.00 0.04 0.05 0.01 -0.04 0.02 0.02 -0.01 -0.00 -0.01 0.05 -0.01 0.08 0.07 0.16 -0.01 -0.00 0.00 0.00 0.02 0.00 0.02 -0.02 -0.02 -0.06 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.02 -0.02 0.01 0.08 -0.07 0.11 0.06 -0.06 0.05 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.03 0.06 0.05 0.29 -0.28 0.11 0.00 -0.17 -0.04 0.01 -0.04 -0.08 0.49 -0.05 0.00 0.00 -0.00 -0.12 -0.02 0.02 0.00 -0.01 0.00 0.02 0.04 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.02 0.02 0.00 0.02 0.08 -0.12 -0.28 0.25 -0.19 0.11 -0.10 0.19 0.33 -0.27 -0.17 -0.05 -0.00 -0.00 0.01 -0.12 0.05 -0.45 -0.12 -0.12 0.18 0.03 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.01 0.02 0.01 0.01 0.01 -0.08 -0.08 0.06 0.03 -0.01 0.03 0.11 -0.11 -0.14 -0.02 0.00 0.00 0.72 0.04 -0.11 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.07 -0.06 -0.00 0.06 0.04 -0.02 0.01 0.01 0.10 0.01 0.11 -0.09 -0.11 -0.27 0.02 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.06 0.23 -0.26 0.29 -0.01 0.00 -0.00 -0.02 -0.01 -0.02 0.24 -0.11 0.19 -0.00 0.01 0.03 -0.04 -0.11 -0.35 0.06 0.03 0.06 0.12 -0.13 -0.15 0.01 -0.00 -0.00 -0.14 -0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 -0.00 0.02 0.18 0.64 0.15 0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.01 0.01 0.04 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.08 -0.17 -0.03 -0.15 -0.02 0.04 0.05 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.04 -0.17 0.06 0.06 -0.15 0.18 0.10 -0.11 -0.01 0.07 -0.02 -0.02 0.22 -0.25 -0.01 0.01 0.00 0.16 -0.00 -0.03 -0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.04 -0.03 -0.06 -0.17 -0.03 0.01 -0.00 -0.00 0.05 -0.02 0.02 -0.04 -0.04 -0.08 -0.17 0.43 0.56 0.13 -0.12 0.00 0.03 -0.05 -0.10 -0.12 -0.12 -0.08 0.00 -0.02 0.00 -0.25 0.49 0.02 0.27 0.26 -0.38 -0.12 -0.03 0.05 -0.00 -0.00 -0.00 0.04 -0.02 0.03 0.02 0.00 0.00 -0.28 -0.23 0.38 0.00 0.01 0.00 0.04 0.05 -0.23 0.01 -0.01 -0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.04 0.10 0.05 0.07 0.17 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.09 0.03 0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 -0.01 -0.01 0.11 -0.19 0.14 -0.22 0.28 -0.33 0.03 -0.00 0.01 -0.01 -0.01 -0.01 0.10 -0.04 0.09 -0.00 0.00 -0.04 0.18 0.29 0.36 0.02 0.01 0.02 -0.02 -0.03 0.19 -0.01 0.00 -0.01 0.20 0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 -0.03 0.01 -0.03 -0.01 -0.06 0.15 0.53 0.17 -0.00 0.00 0.00 0.02 0.00 0.02 -0.01 -0.02 -0.04 -0.07 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 0.02 0.01 0.14 0.49 0.46 0.12 -0.22 -0.08 -0.04 0.09 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.07 -0.36 -0.01 -0.00 -0.01 0.05 -0.11 0.08 -0.02 -0.01 -0.02 0.45 0.07 -0.09 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 0.00 0.05 0.10 0.09 -0.02 -0.15 -0.09 -0.01 0.00 0.01 0.04 0.01 0.04 -0.03 -0.03 -0.08 -0.11 0.03 -0.05 0.03 -0.02 0.01 0.01 -0.00 0.00 0.03 0.01 0.01 -0.02 0.01 -0.00 0.26 -0.33 0.49 0.06 0.05 -0.06 0.02 -0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.24 0.19 -0.31 -0.00 0.00 -0.00 -0.16 0.27 -0.14 -0.03 0.01 -0.02 0.38 0.03 -0.08 0.00 -0.00 0.00 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.03 -0.01 -0.01 -0.04 0.27 -0.07 0.11 -0.07 0.05 -0.02 -0.01 0.00 -0.01 -0.06 -0.03 -0.02 0.03 -0.02 -0.00 0.17 -0.33 0.06 -0.24 0.12 -0.09 0.05 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.09 -0.20 0.19 0.01 0.29 0.12 -0.00 0.02 -0.00 -0.25 0.16 -0.02 -0.02 0.00 0.00 0.06 -0.01 -0.01 0.01 0.00 0.00 0.02 0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.03 -0.03 0.03 0.13 0.06 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.17 0.54 -0.36 0.04 -0.06 0.03 -0.01 -0.02 0.02 -0.08 -0.07 -0.01 0.00 -0.01 0.01 -0.07 0.10 -0.07 0.08 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 0.02 -0.06 -0.00 0.00 -0.04 0.00 0.01 0.00 0.17 -0.55 0.78 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.03 -0.00 0.03 0.03 0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.11 0.05 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.02 -0.07 0.11 -0.01 0.52 0.02 -0.34 0.41 -0.02 -0.02 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.21 -0.07 0.59 0.00 -0.00 0.00 0.03 -0.05 0.04 -0.01 0.00 -0.01 0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.04 -0.07 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.08 0.05 0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.12 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 0.03 0.28 0.38 -0.51 0.67 -0.18 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.05 -0.08 0.31 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 0.03 -0.02 -0.01 -0.38 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.05 -0.03 0.50 -0.30 0.05 -0.14 -0.46 0.42 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.02 -0.02 0.01 -0.08 0.14 -0.52 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.03 0.00 0.67 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.02 0.04 -0.04 -0.00 0.05 -0.01 0.02 -0.02 0.30 -0.17 0.05 -0.07 -0.25 0.25 0.00 -0.00 -0.00 -0.00 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 0.02 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.00 -0.01 -0.06 0.04 0.05 -0.00 -0.00 0.00 0.04 0.04 -0.00 0.05 0.05 0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.01 0.01 -0.06 0.34 -0.20 0.46 -0.49 -0.01 0.60 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.06 -0.03 -0.42 0.25 0.46 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.17 0.69 0.03 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.07 0.08 -0.12 0.04 0.01 -0.00 -0.00 0.01 -0.04 0.02 -0.05 0.05 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 -0.29 0.64 0.20 -0.32 -0.15 0.15 -0.04 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.42 0.33 -0.10 -0.00 -0.00 -0.00 -0.04 0.05 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.04 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.08 -0.08 -0.29 0.68 -0.17 0.07 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.30 0.48 0.27 -0.00 0.01 -0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 0.01 0.02 -0.05 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.06 0.00 0.15 0.05 -0.05 0.00 -0.16 -0.15 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.69 -0.63 0.18 -0.00 -0.00 0.00 0.04 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.06 -0.03 0.50 0.26 -0.11 0.08 0.62 0.50 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.02 0.05 -0.03 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.03 0.69 0.35 -0.12 -0.05 -0.43 -0.32 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.21 0.18 -0.03 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -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 0.01 -0.00 -0.01 -0.03 0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.01 -0.07 -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 -0.04 0.02 -0.04 -0.06 0.01 0.02 0.73 -0.34 0.56 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.04 -0.02 -0.00 -0.00 0.00 -0.01 -0.06 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.15 0.00 0.98 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 0.06 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.05 -0.03 -0.01 -0.03 0.03 -0.01 -0.16 0.02 0.15 0.82 0.51 0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.01 0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.04 -0.07 -0.11 0.03 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.67 -0.11 -0.67 0.18 0.12 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.02 0.00 0.01 0.03 -0.04 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.07 0.04 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.08 0.16 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.05 0.03 -0.00 -0.11 -0.11 0.13 0.90 -0.31 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.01 0.42 0.87 -0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.04 -0.08 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.02 0.02 0.01 -0.01 0.00 0.03 0.03 -0.03 -0.16 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.04 -0.04 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 0.60 -0.30 0.15 0.07 0.47 -0.54 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 0.03 0.81 -0.07 -0.58 0.02 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.95 0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.01 -0.02 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.04 -0.46 -0.59 0.63 -0.17 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.04 0.64 -0.30 0.13 -0.11 -0.44 0.52 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 2539.48135 2922.73754 3932.98044 0.99051 0.136 -0.01989 -0.13599 0.99071 0.00216 0.02 5.6E-4 0.9998 asymmetric 1 0.03411 0.02963 0.02202 0.71067 0.61748 0.45887 484232.7 35.94 49.89 67.69 73.84 98.54 109.40 111.31 134.37 153.65 223.24 224.63 233.81 283.27 304.15 327.81 330.03 351.57 371.11 378.86 411.20 425.27 431.53 465.90 502.71 531.93 553.71 557.85 596.77 650.11 688.98 713.37 733.98 746.15 789.91 815.16 981.05 1011.48 1052.05 1114.35 1151.65 1251.95 1331.27 1360.17 1408.93 1440.60 1496.14 1785.87 1936.55 2287.70 2304.14 2335.62 2346.01 2374.62 2520.34 2531.37 3411.96 3781.59 4037.52 4715.68 4806.18 5046.56 5129.21 5247.06 5333.14 5432.87 5487.93 5488.66 5512.10 5549.70 0.184434 0.205639 0.206583 0.134293 -859.890369 -859.869164 -859.868220 -859.940510 129.041 71.693 152.148 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.746 127.263 65.731 78.707 1 0.593 1.985 6.193 2 0.594 1.983 5.542 3 0.595 1.979 4.938 4 0.596 1.977 4.766 5 0.598 1.969 4.196 6 0.599 1.965 3.991 7 0.599 1.964 3.957 8 0.602 1.954 3.588 9 0.606 1.944 3.326 10 0.620 1.897 2.608 11 0.620 1.896 2.596 12 0.623 1.888 2.520 13 0.636 1.844 2.162 14 0.643 1.823 2.032 15 0.651 1.799 1.896 16 0.652 1.796 1.884 17 0.660 1.772 1.771 18 0.667 1.749 1.676 19 0.670 1.740 1.640 20 0.684 1.700 1.499 21 0.690 1.682 1.442 22 0.692 1.674 1.417 23 0.708 1.628 1.291 24 0.727 1.576 1.169 25 0.742 1.534 1.081 26 0.754 1.503 1.020 27 0.756 1.496 1.009 28 0.778 1.438 0.910 29 0.811 1.357 0.790 30 0.835 1.297 0.713 31 0.851 1.259 0.669 32 0.865 1.228 0.633 33 0.874 1.209 0.613 34 0.904 1.142 0.546 35 0.922 1.104 0.511 0.169621e-61 -61.770521 -142.231881 0.115712e+24 23.063377 53.105389 0.825249e-76 -76.083415 -175.188537 1 0.829189e+01 0.918654 2.115278 2 0.596900e+01 0.775902 1.786580 3 0.439521e+01 0.642979 1.480514 4 0.402742e+01 0.605027 1.393127 5 0.301202e+01 0.478858 1.102611 6 0.271002e+01 0.432973 0.996957 7 0.266295e+01 0.425363 0.979434 8 0.220019e+01 0.342460 0.788543 9 0.191916e+01 0.283110 0.651885 10 0.130487e+01 0.115568 0.266106 11 0.129643e+01 0.112749 0.259614 12 0.124310e+01 0.094506 0.217608 13 0.101394e+01 0.006014 0.013848 14 0.939023e+00 -0.027324 -0.062915 15 0.865283e+00 -0.062842 -0.144699 16 0.858873e+00 -0.066071 -0.152134 17 0.800852e+00 -0.096448 -0.222079 18 0.753788e+00 -0.122751 -0.282645 19 0.736423e+00 -0.132873 -0.305951 20 0.670650e+00 -0.173504 -0.399508 21 0.644999e+00 -0.190441 -0.438507 22 0.634091e+00 -0.197849 -0.455563 23 0.579186e+00 -0.237182 -0.546132 24 0.528251e+00 -0.277160 -0.638184 25 0.492536e+00 -0.307562 -0.708188 26 0.468209e+00 -0.329561 -0.758841 27 0.463785e+00 -0.333684 -0.768335 28 0.425022e+00 -0.371589 -0.855614 29 0.378956e+00 -0.421411 -0.970336 30 0.349598e+00 -0.456431 -1.050970 31 0.332709e+00 -0.477935 -1.100487 32 0.319258e+00 -0.495858 -1.141755 33 0.311648e+00 -0.506335 -1.165880 34 0.286114e+00 -0.543461 -1.251365 35 0.272566e+00 -0.564528 -1.299873 0.562968e+09 8.750483 20.148733 1 0.880695e+01 0.944826 2.175542 2 0.648991e+01 0.812238 1.870248 3 0.492355e+01 0.692279 1.594031 4 0.455834e+01 0.658807 1.516959 5 0.355324e+01 0.550624 1.267859 6 0.325576e+01 0.512652 1.180426 7 0.320948e+01 0.506435 1.166110 8 0.275629e+01 0.440324 1.013884 9 0.248322e+01 0.395015 0.909556 10 0.189739e+01 0.278156 0.640478 11 0.188951e+01 0.276348 0.636316 12 0.183989e+01 0.264791 0.609704 13 0.163052e+01 0.212327 0.488901 14 0.156384e+01 0.194193 0.447147 15 0.149936e+01 0.175905 0.405036 16 0.149381e+01 0.174296 0.401332 17 0.144412e+01 0.159604 0.367501 18 0.140454e+01 0.147535 0.339711 19 0.139012e+01 0.143053 0.329392 20 0.133652e+01 0.125976 0.290072 21 0.131610e+01 0.119290 0.274675 22 0.130751e+01 0.116445 0.268124 23 0.126515e+01 0.102142 0.235191 24 0.122736e+01 0.088971 0.204863 25 0.120185e+01 0.079850 0.183861 26 0.118500e+01 0.073717 0.169739 27 0.118198e+01 0.072610 0.167191 28 0.115623e+01 0.063046 0.145169 29 0.112738e+01 0.052071 0.119898 30 0.111010e+01 0.045361 0.104448 31 0.110058e+01 0.041621 0.095837 32 0.109323e+01 0.038713 0.089140 33 0.108917e+01 0.037097 0.085419 34 0.107607e+01 0.031842 0.073319 35 0.106947e+01 0.029167 0.067160 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.193408e+07 6.286474 14.475141 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6700 4.8261 -1.1627 5.0092 -43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107 22.6422 -19.6255 -3.0166 15.2961 -15.7550 -4.7107 95.8533 15.8367 6.7243 -23.4504 11.2452 -12.6520 -11.6086 -12.4673 -4.2656 -18.4515 -1005.3899 -1272.0536 -529.4515 184.9221 -175.3911 22.7913 2.7064 -68.8184 -38.4016 -367.8762 -262.0362 -275.2317 -45.9222 -53.0225 40.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0748033 6.334E-9 1.268E-5 0.1844345 0.2056393 -859.869164 -859.8682198 -859.9405101 5.3080923,-1.6759902,-3.6321021,-18.7486084,11.392022,-5.1065997 C01 [X(B1F3H14O7)] 0.4778886 1.7252068 -0.8241245 -1.4162517 -0.1769575 -0.0757462 -0.1619193 -0.9712941 0.1997497 -0.1054309 0.2205863 -1.3143146 0.7644687 -0.4047515 0.4230209 -0.4154158 0.7708033 -0.3822986 0.4333834 -0.3813561 0.8098449 0.6319369 0.0965777 -0.5333237 0.0885803 0.4302491 -0.1530546 -0.5178822 -0.165636 1.3083451 0.3984351 -0.0234901 0.0319968 -0.0444174 0.3223232 0.0430932 0.0218215 -0.0035478 0.41476 -1.0517605 -0.0223483 -0.1713801 -0.024781 -0.9931183 -0.1119916 -0.1461565 -0.1042279 -0.9200351 0.3649089 -0.0163089 0.028929 0.0354732 0.5121885 -0.1352185 -0.0119368 -0.0906282 0.5667964 -1.270126 -0.0630812 -0.1617109 -0.0960306 -1.686102 0.0505125 -0.1566324 0.0538898 -0.9728015 1.3248465 0.6205634 0.2563551 0.6116918 0.7685605 0.1999988 0.2516626 0.2027374 0.426476 0.7341577 -0.166317 -0.0593751 -0.2109335 0.4699952 0.0648934 -0.0358815 0.0459475 0.4095596 0.5082458 -0.1226818 0.161616 -0.1356365 0.5000337 -0.2542123 0.1548598 -0.2351203 0.7365906 -0.9530825 0.2755105 -0.1521991 0.2882515 -0.9236748 -0.036925 -0.1421142 -0.0309579 -1.1517873 0.4431176 -0.1013078 -0.0830619 -0.0830912 0.5729601 0.3241249 -0.0835862 0.3438655 0.855858 -0.8420988 0.0463374 0.0424037 0.0534285 -0.7570966 0.0711922 0.0423183 0.0643451 -0.962547 0.3385503 0.0259909 -0.0393424 0.0593907 0.3816058 0.0234471 -0.0336474 0.0036103 0.4200093 0.3483077 0.0675091 -0.0308776 0.0332009 0.3625986 0.0043015 -0.0305548 0.0174833 0.4217847 -1.0008896 -0.2491873 0.0631492 -0.2618809 -0.8021418 -0.0093682 0.0299291 0.015426 -1.2729457 0.377464 0.0303865 -0.0133123 0.0755891 0.3573535 -0.0329853 0.0158604 -0.0438661 0.392209 0.7201374 0.3085506 0.2900933 0.29606 0.5961871 0.1799459 0.2754937 0.1853441 0.6141472 -0.9134689 0.1056422 0.0230118 0.0878649 -0.7032243 -0.1252255 0.0351287 -0.1372965 -1.0563113 0.3990025 -0.054698 -0.0187766 -0.0033305 0.2924703 0.0058411 -0.0187551 -0.0129144 0.4242825 0.7573945 -0.0502234 0.0606939 -0.0606522 0.3352685 -0.0225709 0.0870936 -0.0171191 0.442259 2.3090208 -0.0102243 -0.0351212 0.0109024 2.491019 -0.0021992 -0.0722086 -0.0180889 2.2403236 -1.0975111 -0.3251356 -0.1543166 -0.3498402 -0.8762943 -0.0974793 -0.1680793 -0.1186168 -0.6430877 -1.2119403 0.1324092 0.3400752 0.1429442 -0.7436051 -0.0307675 0.3409235 -0.0287715 -1.0199141 -0.6628651 0.0772351 -0.1928011 0.0645515 -0.7070652 0.2271961 -0.1656088 0.2349123 -1.1695015 95.6390985|0.2127122|90.1866686|2.3051519|-1.4247409|94.613715 -0.000004288 0.000007048 0.000009882 -0.000018689 0.000016139 -0.000013207 -0.000007733 0.000007095 -0.000003845 -0.000008273 0.000015135 -0.000001464 -0.000006883 -0.000023145 0.000002388 0.000012019 0.000005082 -0.000007444 -0.000001879 -0.000014539 -0.000005712 -0.000010813 -0.000001927 -0.000007651 0.000016205 -0.000001935 0.000000990 -0.000002361 -0.000009091 -0.000013266 0.000008190 0.000001542 0.000017134 -0.000017767 0.000018404 -0.000002875 0.000007333 -0.000010380 -0.000001820 0.000002650 -0.000013499 -0.000004728 -0.000007843 -0.000013762 -0.000018768 -0.000014848 0.000011003 0.000034275 -0.000002634 -0.000003637 -0.000014672 0.000011377 0.000002722 -0.000007858 0.000014218 -0.000001655 0.000033928 0.000004055 0.000010433 -0.000012785 0.000007402 0.000003275 0.000018078 -0.000021566 -0.000008157 0.000028485 0.000025059 0.000004994 -0.000000874 0.000018296 -0.000008321 -0.000008262 -0.000001228 0.000007175 -0.000019930 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:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.3732322847 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) -0.0263693241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.020341 0.000000 1.023780 1.641911 0.000000 3.054660 2.090037 3.666115 0.000000 3.947573 4.490285 3.308664 5.982355 0.000000 3.729892 4.114506 3.254912 5.351357 0.971624 0.000000 2.527438 2.988719 2.976496 4.082123 3.495498 3.006374 0.000000 1.038933 1.655495 1.655413 3.285118 3.571285 3.233704 1.488714 0.000000 3.897770 4.596768 3.399944 6.197244 0.977373 1.526365 3.116490 3.386894 0.000000 2.972719 3.639652 3.186878 4.975040 3.025355 2.740912 0.979524 2.015514 2.426938 0.000000 2.581989 1.565053 2.996360 0.966166 5.482680 4.948849 4.087958 3.043014 5.770977 4.874089 0.000000 2.869457 1.976712 3.040395 1.554553 4.981666 4.380359 4.058715 3.180305 5.401428 4.791424 0.988064 0.000000 4.151434 5.005407 4.024043 6.619513 2.812137 3.059264 2.787542 3.438824 1.851349 1.813541 6.368307 6.232236 0.000000 5.045783 5.862969 4.963667 7.356135 3.405990 3.608268 3.365313 4.258183 2.467578 2.405158 7.175303 7.008752 0.966264 0.000000 4.235018 5.184568 4.107192 6.949560 3.396006 3.784411 3.290476 3.671350 2.453594 2.385573 6.654260 6.629203 0.966287 1.538489 0.000000 2.573084 3.045937 1.550514 4.879260 2.718420 3.003055 4.014233 3.007822 3.073608 3.945463 4.084351 3.857869 4.229204 5.145772 4.313076 0.000000 3.035020 3.209886 2.073550 4.763426 3.154221 3.307030 4.586398 3.551611 3.723465 4.640135 3.893930 3.536891 5.059351 5.946779 5.225980 0.966210 0.000000 2.934338 3.463089 2.016677 5.204679 1.733329 2.117066 3.686061 3.032039 2.182769 3.471094 4.507961 4.142685 3.593126 4.445213 3.832820 0.990966 1.557830 0.000000 3.710884 3.164224 3.495555 3.173804 4.145270 3.474886 4.304094 3.777544 4.799878 4.831168 2.719114 1.745765 6.028275 6.720246 6.588429 3.713225 3.232705 3.671955 0.000000 4.600973 3.979527 4.450537 3.546668 4.861302 4.123919 4.981045 4.606943 5.546770 5.546587 3.267676 2.292669 6.785015 7.410025 7.407769 4.652043 4.120829 4.563677 0.965523 0.000000 3.485292 3.119311 3.325760 3.344914 3.514457 2.720770 3.545045 3.295187 4.094537 4.032878 3.028908 2.162890 5.249940 5.880196 5.887085 3.628335 3.371949 3.375057 0.973701 1.539503 0.000000 3.402948 3.507155 3.754919 3.984438 3.678325 2.882001 1.440822 2.480179 3.560467 2.037863 4.126718 3.845047 3.658338 4.045738 4.383927 4.618094 4.962685 4.167848 3.748690 4.200815 2.868434 0.000000 4.714928 4.898330 5.039518 5.264852 4.274325 3.522850 2.369105 3.725422 4.020648 2.579399 5.497914 5.191210 3.821680 3.863574 4.650999 5.773638 6.167389 5.178265 4.914170 5.223403 3.979100 1.411681 0.000000 3.606028 3.640266 3.585645 4.204607 2.826090 1.876132 2.395415 2.922215 3.082696 2.699548 4.103122 3.514920 3.905995 4.358577 4.698597 4.010416 4.166058 3.432625 2.793444 3.231124 1.822664 1.461105 2.302397 0.000000 3.599076 3.334988 4.167296 3.060762 4.845186 4.005337 2.323454 2.882326 4.839551 3.196366 3.488640 3.314109 4.949768 5.377618 5.577098 5.253533 5.446367 5.010953 3.612691 3.897234 2.944628 1.408306 2.314537 2.306825 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:-.9241,.9893,-1.66;-1.8132,.5339,-1.4521;-.8273,1.767,-1.0012;-3.1568,-1.0535,-1.2438;1.4099,1.7307,1.4362;1.0028,.8536,1.5308;.902,-.6547,-1.0679;-.1732,.3085,-1.4318;2.0851,1.588,.744;1.7233,-.1419,-.9192;-3.1504,-.1252,-.976;-2.9797,-.1341,-.0028;3.1104,1.0019,-.6817;3.9722,.6027,-.5037;3.2566,1.618,-1.4116;-.6001,2.9023,.0301;-1.3744,2.9582,.6055;.1263,2.5403,.5987;-2.3789,.0595,1.6248;-2.8129,-.5366,2.2481;-1.4704,-.2804,1.5395;.5914,-1.5594,.0095;1.6821,-2.392,.3412;.2382,-.8325,1.2268;-.5277,-2.3374,-.3449; 0.7106731 0.6174832 0.4588737 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074803276185 -860.074803276 1 8.572744839523e+02 -3.666590642853e+03 1.135883414293e+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. PT68.400S Tue Apr 25 07:21:56 2023 -24.64748 -24.63769 -24.63676 -19.17094 -19.14712 -19.13501 -19.13449 -19.13322 -19.12297 -19.11678 -6.85211 -1.19445 -1.15213 -1.14924 -1.07595 -1.03577 -1.02841 -1.02433 -1.01395 -1.00694 -1.00223 -0.57632 -0.56939 -0.56810 -0.54858 -0.54710 -0.54093 -0.53894 -0.53388 -0.51818 -0.49786 -0.49171 -0.44929 -0.43691 -0.42634 -0.41630 -0.41427 -0.40973 -0.40550 -0.39715 -0.39339 -0.38354 -0.37853 -0.36776 -0.35900 -0.34124 -0.33702 -0.33536 -0.32948 -0.32449 -0.32091 -0.00557 0.01537 0.02693 0.03230 0.05811 0.07666 0.07890 0.08315 0.09610 0.11558 0.12312 0.13022 0.13519 0.13647 0.14683 0.14759 0.15629 0.16619 0.16789 0.17216 0.18093 0.18970 0.19950 0.20200 0.20546 0.21014 0.22113 0.23234 0.23421 0.23908 0.24431 0.24970 0.25351 0.26125 0.26457 0.27056 0.27178 0.27587 0.28428 0.28662 0.29287 0.29666 0.30160 0.30998 0.32308 0.32559 0.33266 0.34250 0.35918 0.36329 0.37019 0.38349 0.39405 0.40783 0.42544 0.43123 0.43548 0.45048 0.48378 0.49321 0.50369 0.51967 0.52631 0.53095 0.53968 0.54505 0.55606 0.57361 0.57818 0.57956 0.58873 0.60082 0.60799 0.61488 0.65057 0.67115 0.68159 0.68409 0.72384 0.79012 0.92148 0.93947 0.96470 0.96631 0.97854 0.98823 0.99061 0.99440 1.00790 1.02540 1.02589 1.04340 1.05920 1.06394 1.07372 1.08126 1.09219 1.09821 1.11187 1.12260 1.13976 1.15605 1.17518 1.20660 1.23741 1.24606 1.26494 1.26534 1.29032 1.30283 1.31168 1.31698 1.34765 1.34882 1.35613 1.36623 1.37705 1.38471 1.40527 1.40696 1.41498 1.42784 1.43198 1.43707 1.45620 1.46562 1.47842 1.48766 1.50454 1.52050 1.53542 1.54711 1.58012 1.59062 1.61310 1.62375 1.63556 1.63756 1.65520 1.66389 1.68433 1.71605 1.73202 1.75720 1.76640 1.79527 1.81457 1.84180 1.87151 1.97486 1.98869 2.01501 2.02190 2.02643 2.04317 2.09680 2.11757 2.16998 2.17975 2.21530 2.23146 2.27126 2.28990 2.29569 2.35316 2.37292 2.39793 2.43012 2.45800 2.50006 2.56449 2.57308 2.59650 2.63791 2.66628 2.69848 2.72127 2.74529 2.74998 2.77012 2.80770 2.85175 2.86384 2.92822 3.08567 3.09351 3.09672 3.10574 3.10927 3.12115 3.13594 3.13748 3.15373 3.16700 3.17928 3.20869 3.22896 3.27994 3.29834 3.30571 3.31232 3.31672 3.32890 3.35704 3.51562 3.52638 3.68072 3.68596 3.69755 3.72065 3.72903 3.78625 3.80632 3.81712 3.82540 3.84147 3.84976 3.85276 3.87404 3.88854 3.89645 3.90629 3.92178 3.92835 3.93688 3.93992 3.94654 3.97166 4.09412 4.22143 4.23461 4.37838 4.64014 4.66307 4.97517 4.99174 5.00351 5.00839 5.02376 5.08403 5.16225 5.29513 5.37314 5.40016 5.41332 5.42165 5.46335 5.60708 5.60898 5.64558 5.65923 5.66056 5.69684 5.72700 5.77848 6.32500 6.33324 6.35613 6.42039 6.42213 6.45617 6.51878 6.60907 6.65461 14.56412 49.86522 49.87496 49.88207 49.91507 49.93408 49.94253 49.98873 66.83847 66.84939 66.86767 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 -0.724014 0.501801 0.497104 0.317161 -0.663697 0.300172 -0.910572 0.529862 0.375495 0.462340 -0.708999 0.418015 -0.667497 0.335655 0.328259 -0.702296 0.315872 0.405058 -0.688909 0.337294 0.335093 0.997582 -0.434323 -0.497353 -0.459102 -0.00000 0.6700 4.8261 -1.1626 5.0092 -43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107 22.6422 -19.6255 -3.0167 15.2961 -15.7550 -4.7107 95.8534 15.8367 6.7242 -23.4504 11.2452 -12.6521 -11.6086 -12.4673 -4.2656 -18.4515 -1005.3895 -1272.0540 -529.4516 184.9222 -175.3911 22.7913 2.7063 -68.8184 -38.4016 -367.8762 -262.0362 -275.2318 -45.9222 -53.0225 40.2680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0748033 RMSD=9.229e-09 Dipole=0.4778895,1.7252063,-0.8241269 Quadrupole=5.3080935,-1.6759917,-3.6321017,-18.7486056,11.3920202,-5.10661 PG=C01 [X(B1F3H14O7)] 0 0.6321024259 1.6650051758 1.0658150115 0 1.2270296204 1.0958829107 1.6685226086 0 1.1412842387 1.8006963111 0.1880641327 0 1.6819271813 -0.3504324895 3.1070958791 0 0.1749902206 0.3745798132 -2.6367762431 0 0.1452415582 -0.3746202661 -2.018822459 0 -1.3884873922 0.2611790673 0.4875134324 0 -0.2064127112 1.0945400922 0.8403294888 0 -0.6896295815 0.8092239473 -2.4997523384 0 -1.7739056099 0.6247463108 -0.3363429257 0 2.192419832 0.1488261138 2.4562383491 0 2.3989880369 -0.4945373427 1.7353478431 0 -2.304331201 1.451241687 -1.8609691852 0 -3.1242342722 1.1325546485 -2.2607984345 0 -2.4079756271 2.409116201 -1.787183116 0 1.8395731419 1.9611077561 -1.1869827148 0 2.703898605 1.5310083109 -1.1480168912 0 1.2874239518 1.392013314 -1.7813534971 0 2.5813492862 -1.3839481371 0.2442445296 0 2.8906574431 -2.2865041749 0.3924223051 0 1.6554247374 -1.4769978735 -0.0422850685 0 -1.1560102217 -1.1595981244 0.429949662 0 -2.303279505 -1.8741220762 0.0224295238 0 -0.1014836276 -1.4857215135 -0.5273622825 0 -0.721154067 -1.6108151956 1.6911511243 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.3732322847 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) -0.0263693241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.020341 0.000000 1.023780 1.641911 0.000000 3.054660 2.090037 3.666115 0.000000 3.947573 4.490285 3.308664 5.982355 0.000000 3.729892 4.114506 3.254912 5.351357 0.971624 0.000000 2.527438 2.988719 2.976496 4.082123 3.495498 3.006374 0.000000 1.038933 1.655495 1.655413 3.285118 3.571285 3.233704 1.488714 0.000000 3.897770 4.596768 3.399944 6.197244 0.977373 1.526365 3.116490 3.386894 0.000000 2.972719 3.639652 3.186878 4.975040 3.025355 2.740912 0.979524 2.015514 2.426938 0.000000 2.581989 1.565053 2.996360 0.966166 5.482680 4.948849 4.087958 3.043014 5.770977 4.874089 0.000000 2.869457 1.976712 3.040395 1.554553 4.981666 4.380359 4.058715 3.180305 5.401428 4.791424 0.988064 0.000000 4.151434 5.005407 4.024043 6.619513 2.812137 3.059264 2.787542 3.438824 1.851349 1.813541 6.368307 6.232236 0.000000 5.045783 5.862969 4.963667 7.356135 3.405990 3.608268 3.365313 4.258183 2.467578 2.405158 7.175303 7.008752 0.966264 0.000000 4.235018 5.184568 4.107192 6.949560 3.396006 3.784411 3.290476 3.671350 2.453594 2.385573 6.654260 6.629203 0.966287 1.538489 0.000000 2.573084 3.045937 1.550514 4.879260 2.718420 3.003055 4.014233 3.007822 3.073608 3.945463 4.084351 3.857869 4.229204 5.145772 4.313076 0.000000 3.035020 3.209886 2.073550 4.763426 3.154221 3.307030 4.586398 3.551611 3.723465 4.640135 3.893930 3.536891 5.059351 5.946779 5.225980 0.966210 0.000000 2.934338 3.463089 2.016677 5.204679 1.733329 2.117066 3.686061 3.032039 2.182769 3.471094 4.507961 4.142685 3.593126 4.445213 3.832820 0.990966 1.557830 0.000000 3.710884 3.164224 3.495555 3.173804 4.145270 3.474886 4.304094 3.777544 4.799878 4.831168 2.719114 1.745765 6.028275 6.720246 6.588429 3.713225 3.232705 3.671955 0.000000 4.600973 3.979527 4.450537 3.546668 4.861302 4.123919 4.981045 4.606943 5.546770 5.546587 3.267676 2.292669 6.785015 7.410025 7.407769 4.652043 4.120829 4.563677 0.965523 0.000000 3.485292 3.119311 3.325760 3.344914 3.514457 2.720770 3.545045 3.295187 4.094537 4.032878 3.028908 2.162890 5.249940 5.880196 5.887085 3.628335 3.371949 3.375057 0.973701 1.539503 0.000000 3.402948 3.507155 3.754919 3.984438 3.678325 2.882001 1.440822 2.480179 3.560467 2.037863 4.126718 3.845047 3.658338 4.045738 4.383927 4.618094 4.962685 4.167848 3.748690 4.200815 2.868434 0.000000 4.714928 4.898330 5.039518 5.264852 4.274325 3.522850 2.369105 3.725422 4.020648 2.579399 5.497914 5.191210 3.821680 3.863574 4.650999 5.773638 6.167389 5.178265 4.914170 5.223403 3.979100 1.411681 0.000000 3.606028 3.640266 3.585645 4.204607 2.826090 1.876132 2.395415 2.922215 3.082696 2.699548 4.103122 3.514920 3.905995 4.358577 4.698597 4.010416 4.166058 3.432625 2.793444 3.231124 1.822664 1.461105 2.302397 0.000000 3.599076 3.334988 4.167296 3.060762 4.845186 4.005337 2.323454 2.882326 4.839551 3.196366 3.488640 3.314109 4.949768 5.377618 5.577098 5.253533 5.446367 5.010953 3.612691 3.897234 2.944628 1.408306 2.314537 2.306825 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:-.9241,.9893,-1.66;-1.8132,.5339,-1.4521;-.8273,1.767,-1.0012;-3.1568,-1.0535,-1.2438;1.4099,1.7307,1.4362;1.0028,.8536,1.5308;.902,-.6547,-1.0679;-.1732,.3085,-1.4318;2.0851,1.588,.744;1.7233,-.1419,-.9192;-3.1504,-.1252,-.976;-2.9797,-.1341,-.0028;3.1104,1.0019,-.6817;3.9722,.6027,-.5037;3.2566,1.618,-1.4116;-.6001,2.9023,.0301;-1.3744,2.9582,.6055;.1263,2.5403,.5987;-2.3789,.0595,1.6248;-2.8129,-.5366,2.2481;-1.4704,-.2804,1.5395;.5914,-1.5594,.0095;1.6821,-2.392,.3412;.2382,-.8325,1.2268;-.5277,-2.3374,-.3449; 0.7106731 0.6174832 0.4588737 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074803276185 -860.074803276 1 8.572744839523e+02 -3.666590642853e+03 1.135883414293e+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 7.7400 160.19 0.0139 0.000 51 52 0.69229 -859.790362202 2 Singlet-A 7.8436 158.07 0.0523 0.000 50 52 0.68860 3 Singlet-A 7.9377 156.20 0.0574 0.000 49 52 0.64020 49 53 -0.24857 4 Singlet-A 8.1406 152.30 0.0182 0.000 46 52 -0.27457 46 53 -0.16061 47 53 -0.10744 48 52 0.58225 48 54 0.10163 5 Singlet-A 8.1686 151.78 0.0643 0.000 46 52 0.34385 46 53 0.19236 47 52 0.47542 47 53 -0.11666 48 52 0.24073 48 53 -0.14191 6 Singlet-A 8.2293 150.66 0.0934 0.000 46 52 0.44268 46 53 0.15156 47 52 -0.43908 47 53 0.13054 48 52 0.19044 7 Singlet-A 8.4359 146.97 0.0010 0.000 50 53 -0.21329 51 53 0.66374 8 Singlet-A 8.5725 144.63 0.0003 0.000 50 53 0.65972 51 53 0.20410 9 Singlet-A 8.7152 142.26 0.0161 0.000 49 52 0.26899 49 53 0.63737 10 Singlet-A 8.7627 141.49 0.0242 0.000 45 52 0.53457 46 52 0.10945 46 53 -0.13850 50 54 -0.14176 51 54 0.37697 11 Singlet-A 8.7839 141.15 0.0006 0.000 45 52 -0.38312 50 54 -0.17444 51 54 0.53832 12 Singlet-A 8.8549 140.02 0.0119 0.000 50 55 -0.29607 51 55 0.61842 13 Singlet-A 8.8900 139.46 0.0044 0.000 47 52 0.17387 47 53 0.29139 48 52 0.16526 48 53 0.49385 49 55 0.10004 50 54 0.23260 14 Singlet-A 8.9024 139.27 0.0201 0.000 47 52 -0.10309 47 53 -0.26446 50 54 0.56224 50 55 0.10966 51 54 0.17329 15 Singlet-A 8.9287 138.86 0.0109 0.000 45 52 0.11688 46 52 -0.22352 46 53 0.29789 47 53 0.40015 48 53 -0.34734 50 54 0.17339 16 Singlet-A 8.9810 138.05 0.0044 0.000 45 52 0.18081 46 52 -0.17756 46 53 0.49643 47 52 -0.10435 47 53 -0.27648 48 53 0.24060 17 Singlet-A 9.0196 137.46 0.0031 0.000 44 52 0.67869 18 Singlet-A 9.0501 137.00 0.0026 0.000 50 54 -0.10121 50 55 0.60521 51 55 0.29733 19 Singlet-A 9.0921 136.36 0.0074 0.000 49 54 0.67673 49 56 0.10425 20 Singlet-A 9.1368 135.70 0.0044 0.000 47 53 -0.11621 49 55 0.65436 PT3006S Tue Apr 25 07:28:13 2023 -24.64748 -24.63769 -24.63676 -19.17094 -19.14712 -19.13501 -19.13449 -19.13322 -19.12297 -19.11678 -6.85211 -1.19445 -1.15213 -1.14924 -1.07595 -1.03577 -1.02841 -1.02433 -1.01395 -1.00694 -1.00223 -0.57632 -0.56939 -0.56810 -0.54858 -0.54710 -0.54093 -0.53894 -0.53388 -0.51818 -0.49786 -0.49171 -0.44929 -0.43691 -0.42634 -0.41630 -0.41427 -0.40973 -0.40550 -0.39715 -0.39339 -0.38354 -0.37853 -0.36776 -0.35900 -0.34124 -0.33702 -0.33536 -0.32948 -0.32449 -0.32091 -0.00557 0.01537 0.02693 0.03230 0.05811 0.07666 0.07890 0.08315 0.09610 0.11558 0.12312 0.13022 0.13519 0.13647 0.14683 0.14759 0.15629 0.16619 0.16789 0.17216 0.18093 0.18970 0.19950 0.20200 0.20546 0.21014 0.22113 0.23234 0.23421 0.23908 0.24431 0.24970 0.25351 0.26125 0.26457 0.27056 0.27178 0.27587 0.28428 0.28662 0.29287 0.29666 0.30160 0.30998 0.32308 0.32559 0.33266 0.34250 0.35918 0.36329 0.37019 0.38349 0.39405 0.40783 0.42544 0.43123 0.43548 0.45048 0.48378 0.49321 0.50369 0.51967 0.52631 0.53095 0.53968 0.54505 0.55606 0.57361 0.57818 0.57956 0.58873 0.60082 0.60799 0.61488 0.65057 0.67115 0.68159 0.68409 0.72384 0.79012 0.92148 0.93947 0.96470 0.96631 0.97854 0.98823 0.99061 0.99440 1.00790 1.02540 1.02589 1.04340 1.05920 1.06394 1.07372 1.08126 1.09219 1.09821 1.11187 1.12260 1.13976 1.15605 1.17518 1.20660 1.23741 1.24606 1.26494 1.26534 1.29032 1.30283 1.31168 1.31698 1.34765 1.34882 1.35613 1.36623 1.37705 1.38471 1.40527 1.40696 1.41498 1.42784 1.43198 1.43707 1.45620 1.46562 1.47842 1.48766 1.50454 1.52050 1.53542 1.54711 1.58012 1.59062 1.61310 1.62375 1.63556 1.63756 1.65520 1.66389 1.68433 1.71605 1.73202 1.75720 1.76640 1.79527 1.81457 1.84180 1.87151 1.97486 1.98869 2.01501 2.02190 2.02643 2.04317 2.09680 2.11757 2.16998 2.17975 2.21530 2.23146 2.27126 2.28990 2.29569 2.35316 2.37292 2.39793 2.43012 2.45800 2.50006 2.56449 2.57308 2.59650 2.63791 2.66628 2.69848 2.72127 2.74529 2.74998 2.77012 2.80770 2.85175 2.86384 2.92822 3.08567 3.09351 3.09672 3.10574 3.10927 3.12115 3.13594 3.13748 3.15373 3.16700 3.17928 3.20869 3.22896 3.27994 3.29834 3.30571 3.31232 3.31672 3.32890 3.35704 3.51562 3.52638 3.68072 3.68596 3.69755 3.72065 3.72903 3.78625 3.80632 3.81712 3.82540 3.84147 3.84976 3.85276 3.87404 3.88854 3.89645 3.90629 3.92178 3.92835 3.93688 3.93992 3.94654 3.97166 4.09412 4.22143 4.23461 4.37838 4.64014 4.66307 4.97517 4.99174 5.00351 5.00839 5.02376 5.08403 5.16225 5.29513 5.37314 5.40016 5.41332 5.42165 5.46335 5.60708 5.60898 5.64558 5.65923 5.66056 5.69684 5.72700 5.77848 6.32500 6.33324 6.35613 6.42039 6.42213 6.45617 6.51878 6.60907 6.65461 14.56412 49.86522 49.87496 49.88207 49.91507 49.93408 49.94253 49.98873 66.83847 66.84939 66.86767 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 -0.724014 0.501801 0.497104 0.317161 -0.663697 0.300172 -0.910572 0.529862 0.375495 0.462340 -0.708999 0.418015 -0.667497 0.335655 0.328259 -0.702296 0.315872 0.405058 -0.688909 0.337294 0.335093 0.997582 -0.434323 -0.497353 -0.459102 -0.00000 0.6700 4.8261 -1.1626 5.0092 -43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107 22.6422 -19.6255 -3.0167 15.2961 -15.7550 -4.7107 95.8534 15.8367 6.7242 -23.4504 11.2452 -12.6521 -11.6086 -12.4673 -4.2656 -18.4515 -1005.3895 -1272.0540 -529.4516 184.9222 -175.3911 22.7913 2.7063 -68.8184 -38.4016 -367.8762 -262.0362 -275.2318 -45.9222 -53.0225 40.2680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0748033 RMSD=9.229e-09 PG=C01 [X(B1F3H14O7)] 0 0.6321024259 1.6650051758 1.0658150115 0 1.2270296204 1.0958829107 1.6685226086 0 1.1412842387 1.8006963111 0.1880641327 0 1.6819271813 -0.3504324895 3.1070958791 0 0.1749902206 0.3745798132 -2.6367762431 0 0.1452415582 -0.3746202661 -2.018822459 0 -1.3884873922 0.2611790673 0.4875134324 0 -0.2064127112 1.0945400922 0.8403294888 0 -0.6896295815 0.8092239473 -2.4997523384 0 -1.7739056099 0.6247463108 -0.3363429257 0 2.192419832 0.1488261138 2.4562383491 0 2.3989880369 -0.4945373427 1.7353478431 0 -2.304331201 1.451241687 -1.8609691852 0 -3.1242342722 1.1325546485 -2.2607984345 0 -2.4079756271 2.409116201 -1.787183116 0 1.8395731419 1.9611077561 -1.1869827148 0 2.703898605 1.5310083109 -1.1480168912 0 1.2874239518 1.392013314 -1.7813534971 0 2.5813492862 -1.3839481371 0.2442445296 0 2.8906574431 -2.2865041749 0.3924223051 0 1.6554247374 -1.4769978735 -0.0422850685 0 -1.1560102217 -1.1595981244 0.429949662 0 -2.303279505 -1.8741220762 0.0224295238 0 -0.1014836276 -1.4857215135 -0.5273622825 0 -0.721154067 -1.6108151956 1.6911511243 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6321,1.665,1.0658;1.227,1.0959,1.6685;1.1413,1.8007,.1881;1.6819,-.3504,3.1071;.175,.3746,-2.6368;.1452,-.3746,-2.0188;-1.3885,.2612,.4875;-.2064,1.0945,.8403;-.6896,.8092,-2.4998;-1.7739,.6247,-.3363;2.1924,.1488,2.4562;2.399,-.4945,1.7353;-2.3043,1.4512,-1.861;-3.1242,1.1326,-2.2608;-2.408,2.4091,-1.7872;1.8396,1.9611,-1.187;2.7039,1.531,-1.148;1.2874,1.392,-1.7814;2.5813,-1.3839,.2442;2.8907,-2.2865,.3924;1.6554,-1.477,-.0423;-1.156,-1.1596,.4299;-2.3033,-1.8741,.0224;-.1015,-1.4857,-.5274;-.7212,-1.6108,1.6912; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 813.3732322847 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) -0.0263693241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.020341 0.000000 1.023780 1.641911 0.000000 3.054660 2.090037 3.666115 0.000000 3.947573 4.490285 3.308664 5.982355 0.000000 3.729892 4.114506 3.254912 5.351357 0.971624 0.000000 2.527438 2.988719 2.976496 4.082123 3.495498 3.006374 0.000000 1.038933 1.655495 1.655413 3.285118 3.571285 3.233704 1.488714 0.000000 3.897770 4.596768 3.399944 6.197244 0.977373 1.526365 3.116490 3.386894 0.000000 2.972719 3.639652 3.186878 4.975040 3.025355 2.740912 0.979524 2.015514 2.426938 0.000000 2.581989 1.565053 2.996360 0.966166 5.482680 4.948849 4.087958 3.043014 5.770977 4.874089 0.000000 2.869457 1.976712 3.040395 1.554553 4.981666 4.380359 4.058715 3.180305 5.401428 4.791424 0.988064 0.000000 4.151434 5.005407 4.024043 6.619513 2.812137 3.059264 2.787542 3.438824 1.851349 1.813541 6.368307 6.232236 0.000000 5.045783 5.862969 4.963667 7.356135 3.405990 3.608268 3.365313 4.258183 2.467578 2.405158 7.175303 7.008752 0.966264 0.000000 4.235018 5.184568 4.107192 6.949560 3.396006 3.784411 3.290476 3.671350 2.453594 2.385573 6.654260 6.629203 0.966287 1.538489 0.000000 2.573084 3.045937 1.550514 4.879260 2.718420 3.003055 4.014233 3.007822 3.073608 3.945463 4.084351 3.857869 4.229204 5.145772 4.313076 0.000000 3.035020 3.209886 2.073550 4.763426 3.154221 3.307030 4.586398 3.551611 3.723465 4.640135 3.893930 3.536891 5.059351 5.946779 5.225980 0.966210 0.000000 2.934338 3.463089 2.016677 5.204679 1.733329 2.117066 3.686061 3.032039 2.182769 3.471094 4.507961 4.142685 3.593126 4.445213 3.832820 0.990966 1.557830 0.000000 3.710884 3.164224 3.495555 3.173804 4.145270 3.474886 4.304094 3.777544 4.799878 4.831168 2.719114 1.745765 6.028275 6.720246 6.588429 3.713225 3.232705 3.671955 0.000000 4.600973 3.979527 4.450537 3.546668 4.861302 4.123919 4.981045 4.606943 5.546770 5.546587 3.267676 2.292669 6.785015 7.410025 7.407769 4.652043 4.120829 4.563677 0.965523 0.000000 3.485292 3.119311 3.325760 3.344914 3.514457 2.720770 3.545045 3.295187 4.094537 4.032878 3.028908 2.162890 5.249940 5.880196 5.887085 3.628335 3.371949 3.375057 0.973701 1.539503 0.000000 3.402948 3.507155 3.754919 3.984438 3.678325 2.882001 1.440822 2.480179 3.560467 2.037863 4.126718 3.845047 3.658338 4.045738 4.383927 4.618094 4.962685 4.167848 3.748690 4.200815 2.868434 0.000000 4.714928 4.898330 5.039518 5.264852 4.274325 3.522850 2.369105 3.725422 4.020648 2.579399 5.497914 5.191210 3.821680 3.863574 4.650999 5.773638 6.167389 5.178265 4.914170 5.223403 3.979100 1.411681 0.000000 3.606028 3.640266 3.585645 4.204607 2.826090 1.876132 2.395415 2.922215 3.082696 2.699548 4.103122 3.514920 3.905995 4.358577 4.698597 4.010416 4.166058 3.432625 2.793444 3.231124 1.822664 1.461105 2.302397 0.000000 3.599076 3.334988 4.167296 3.060762 4.845186 4.005337 2.323454 2.882326 4.839551 3.196366 3.488640 3.314109 4.949768 5.377618 5.577098 5.253533 5.446367 5.010953 3.612691 3.897234 2.944628 1.408306 2.314537 2.306825 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:-.9241,.9893,-1.66;-1.8132,.5339,-1.4521;-.8273,1.767,-1.0012;-3.1568,-1.0535,-1.2438;1.4099,1.7307,1.4362;1.0028,.8536,1.5308;.902,-.6547,-1.0679;-.1732,.3085,-1.4318;2.0851,1.588,.744;1.7233,-.1419,-.9192;-3.1504,-.1252,-.976;-2.9797,-.1341,-.0028;3.1104,1.0019,-.6817;3.9722,.6027,-.5037;3.2566,1.618,-1.4116;-.6001,2.9023,.0301;-1.3744,2.9582,.6055;.1263,2.5403,.5987;-2.3789,.0595,1.6248;-2.8129,-.5366,2.2481;-1.4704,-.2804,1.5395;.5914,-1.5594,.0095;1.6821,-2.392,.3412;.2382,-.8325,1.2268;-.5277,-2.3374,-.3449; 0.7106731 0.6174832 0.4588737 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= 3.97D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080208217930 -860.114764510177 -0.034556292248 -860.114918931560 -0.000154421383 -860.115071602865 -0.000152671305 -860.115079518734 -0.000007915869 -860.115080369287 -0.000000850552 -860.115080389864 -0.000000020577 -860.115080398672 -0.000000008808 -860.115080398736 -0.000000000064 -860.115080398753 -0.000000000017 -860.115080399 10 8.571613360495e+02 -3.666860136199e+03 1.136225778420e+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. PT1566.900S Tue Apr 25 07:31:30 2023 -24.64564 -24.63575 -24.63494 -19.17028 -19.14675 -19.13469 -19.13416 -19.13287 -19.12279 -19.11480 -6.84202 -1.19081 -1.14935 -1.14615 -1.07475 -1.03487 -1.02723 -1.02315 -1.01270 -1.00575 -0.99966 -0.57359 -0.56809 -0.56624 -0.54751 -0.54542 -0.53943 -0.53769 -0.53255 -0.51576 -0.49504 -0.48879 -0.44861 -0.43632 -0.42563 -0.41546 -0.41379 -0.40968 -0.40482 -0.39673 -0.39303 -0.38273 -0.37792 -0.36695 -0.35802 -0.34143 -0.33709 -0.33541 -0.32964 -0.32443 -0.32052 -0.00613 0.01464 0.02645 0.03145 0.05675 0.07518 0.07678 0.08107 0.09375 0.11338 0.12148 0.12774 0.13300 0.13460 0.14385 0.14595 0.15406 0.16138 0.16554 0.16888 0.17765 0.18373 0.19460 0.19723 0.20102 0.20716 0.21593 0.22537 0.22878 0.23064 0.23465 0.24567 0.24671 0.25431 0.25770 0.26074 0.26715 0.26914 0.27314 0.27754 0.28408 0.28886 0.29820 0.30078 0.30762 0.31263 0.31739 0.33581 0.33924 0.34930 0.36531 0.37234 0.38732 0.39296 0.41145 0.41418 0.41558 0.42573 0.44219 0.45424 0.46949 0.48197 0.48452 0.49241 0.50554 0.51568 0.52024 0.52826 0.53136 0.53857 0.54231 0.55216 0.55600 0.56620 0.57117 0.57845 0.59708 0.60315 0.60788 0.62004 0.62295 0.64659 0.65251 0.66275 0.66802 0.67509 0.69113 0.70054 0.70836 0.72349 0.73408 0.74117 0.75163 0.76063 0.77623 0.78871 0.80141 0.82644 0.83816 0.84939 0.85416 0.87026 0.87587 0.87841 0.89410 0.90555 0.91189 0.92157 0.93190 0.94255 0.94839 0.95711 0.96641 0.97761 0.98105 0.99548 1.00559 1.01639 1.01864 1.03191 1.03942 1.04528 1.06154 1.06473 1.07055 1.07248 1.09374 1.10438 1.10531 1.11594 1.11953 1.12790 1.13070 1.14496 1.16155 1.17194 1.17347 1.17606 1.18191 1.19922 1.20698 1.21069 1.23032 1.23380 1.23957 1.24818 1.25947 1.27000 1.27331 1.29102 1.30159 1.31416 1.31991 1.33511 1.34274 1.35587 1.36460 1.37262 1.37552 1.38316 1.38597 1.39704 1.40735 1.41340 1.43328 1.43500 1.45656 1.46222 1.46436 1.46570 1.47925 1.49239 1.50769 1.52025 1.52627 1.54323 1.55458 1.57155 1.57961 1.58743 1.59761 1.61424 1.62108 1.62736 1.63540 1.64810 1.67653 1.68741 1.69777 1.70178 1.71884 1.73986 1.75025 1.76404 1.79937 1.81708 1.83087 1.83228 1.85611 1.86750 1.87613 1.88267 1.91214 1.98500 1.99279 2.00709 2.02989 2.05535 2.07131 2.11390 2.13144 2.20931 2.22733 2.26536 2.26857 2.28599 2.29156 2.31604 2.33215 2.36323 2.37483 2.40015 2.52624 2.56186 2.59424 2.67328 2.69077 2.70372 2.74029 2.74123 2.75678 2.76907 2.78930 2.80075 2.82457 2.83880 2.85644 2.86473 2.90684 2.94239 2.99256 3.02508 3.03260 3.09438 3.12439 3.14193 3.16102 3.17381 3.20085 3.22984 3.23448 3.26223 3.27238 3.28146 3.31264 3.33143 3.33400 3.33870 3.35906 3.38638 3.40072 3.40661 3.41796 3.43365 3.44790 3.45753 3.47194 3.48043 3.48713 3.49130 3.51345 3.52577 3.53126 3.56643 3.58728 3.61965 3.63894 3.65429 3.70409 3.72870 3.75730 3.78342 3.79859 3.85878 3.91857 3.96418 3.98293 4.01018 4.02283 4.03496 4.03855 4.05117 4.08594 4.11121 4.13676 4.15302 4.16980 4.17795 4.19757 4.22765 4.23528 4.27983 4.30715 4.32518 4.33362 4.34304 4.38123 4.40160 4.43908 4.56786 4.62978 4.63674 4.64313 4.65508 4.66077 4.67371 4.68388 4.69326 4.70269 4.71368 4.72281 4.75054 4.76488 4.78950 4.80455 4.81930 4.83590 4.84695 4.87729 4.88430 4.89709 4.90311 4.92090 4.94287 4.95844 4.97066 5.00652 5.03029 5.03335 5.03849 5.05391 5.05821 5.07479 5.09349 5.11818 5.14462 5.16516 5.17173 5.17884 5.19255 5.19985 5.23034 5.23404 5.27209 5.28231 5.29933 5.30509 5.32016 5.32390 5.33096 5.34844 5.36995 5.37766 5.39795 5.40400 5.42588 5.43242 5.44026 5.44881 5.46863 5.48009 5.48417 5.51212 5.52039 5.53859 5.55573 5.56490 5.57831 5.59403 5.59826 5.60157 5.62513 5.62646 5.64908 5.67832 5.70500 5.71918 5.73294 5.75555 5.76739 5.78309 5.81641 5.82830 5.87578 5.89675 5.92926 5.96247 5.96980 6.12513 6.39457 6.45580 6.48123 6.49813 6.53822 6.62824 6.65381 6.65847 6.65932 6.67178 6.70708 6.71755 6.73014 6.74326 6.76868 6.77910 6.82750 6.86314 6.87679 6.92701 6.93987 6.95410 6.95958 6.98570 6.99185 6.99910 7.01003 7.03412 7.03748 7.05668 7.07935 7.11441 7.12513 7.13838 7.17686 7.23160 7.32413 7.36964 7.39166 7.43467 7.44710 7.65402 8.04143 8.06822 14.37207 14.37584 14.38945 14.39204 14.40031 14.40210 14.40646 14.41151 14.41786 14.42006 14.43049 14.43069 14.44440 14.45263 14.45708 14.46935 14.47115 14.48484 14.50056 14.53434 14.57504 14.66495 14.66939 14.67625 14.68452 14.69226 14.70690 14.85714 14.88555 14.97563 15.04530 15.05131 15.06738 15.08149 15.09556 16.01390 19.33242 19.35342 19.36902 19.37204 19.37737 19.39791 19.42503 19.43224 19.46107 19.47091 19.50099 19.56936 19.58397 19.63327 19.63505 49.99579 50.01072 50.02006 50.04206 50.05671 50.06565 50.18833 66.99947 67.06350 67.07807 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 -0.921455 0.590941 0.599955 0.282144 -0.776746 0.331542 -1.175698 0.728711 0.421840 0.480631 -0.782376 0.499794 -0.593010 0.291630 0.291173 -0.800488 0.296016 0.501651 -0.743148 0.305472 0.403269 1.222331 -0.501552 -0.490936 -0.461692 -0.00000 0.5440 5.0797 -1.2500 5.2594 -43.5292 -85.1326 -68.8430 14.8095 -15.1777 -4.6959 22.3057 -19.2977 -3.0080 14.8095 -15.1777 -4.6959 92.1039 18.2175 6.0610 -23.1103 12.2843 -12.8323 -11.9360 -11.4255 -4.4603 -17.9077 -1000.0384 -1258.8907 -525.6974 178.0503 -169.6154 22.5267 1.3321 -65.9749 -37.8353 -366.8207 -259.7773 -272.4565 -44.7732 -51.2442 39.6454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1150804 RMSD=2.548e-09 Dipole=0.5511,1.8159673,-0.8247694 Quadrupole=5.2101991,-1.6760535,-3.5341456,-18.1970065,11.2937662,-4.8769558 PG=C01 [X(B1F3H14O7)] 0 0.6321024259 1.6650051758 1.0658150115 0 1.2270296204 1.0958829107 1.6685226086 0 1.1412842387 1.8006963111 0.1880641327 0 1.6819271813 -0.3504324895 3.1070958791 0 0.1749902206 0.3745798132 -2.6367762431 0 0.1452415582 -0.3746202661 -2.018822459 0 -1.3884873922 0.2611790673 0.4875134324 0 -0.2064127112 1.0945400922 0.8403294888 0 -0.6896295815 0.8092239473 -2.4997523384 0 -1.7739056099 0.6247463108 -0.3363429257 0 2.192419832 0.1488261138 2.4562383491 0 2.3989880369 -0.4945373427 1.7353478431 0 -2.304331201 1.451241687 -1.8609691852 0 -3.1242342722 1.1325546485 -2.2607984345 0 -2.4079756271 2.409116201 -1.787183116 0 1.8395731419 1.9611077561 -1.1869827148 0 2.703898605 1.5310083109 -1.1480168912 0 1.2874239518 1.392013314 -1.7813534971 0 2.5813492862 -1.3839481371 0.2442445296 0 2.8906574431 -2.2865041749 0.3924223051 0 1.6554247374 -1.4769978735 -0.0422850685 0 -1.1560102217 -1.1595981244 0.429949662 0 -2.303279505 -1.8741220762 0.0224295238 0 -0.1014836276 -1.4857215135 -0.5273622825 0 -0.721154067 -1.6108151956 1.6911511243