Results from an EMSL Arrows Calculation
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The id(s) for emsiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 58831 Use id=% instead of esmiles to print other entries. mformula = C7H7O3 iupac = 4-methoxybenzene-1,3-diol anion PubChem = 3083936 PubChem LCSS = 3083936 cas = 6100-60-3 synonyms = 4-methoxybenzene-1,3-diol; 6100-60-3; 4-METHOXYRESORCINOL; 1,3-Benzenediol, 4-methoxy-; 3-hydroxy-4-methoxy phenol; 4-Methoxy-1,3-benzenediol; methoxyresorcinol; 4-methoxyresorcine; 2,4-dihydroxyanisole; SCHEMBL68212; 4-methoxy-benzene-1,3-diol; 1,3-Benzenediol,4-methoxy-; CTK5B2555; DTXSID20209871; ALBB-013787; BCP30064; KS-00000O6J; ZINC2558109; AKOS005173957; DS-6452; MCULE-4113378418; AK114475; AM804128; 4-Methoxybenzene-1,3-diol 6100-60-3; AB0071822; DB-072882; BB 0262825; CS-0031177; FT-0671371; L-1098; 4-Methoxybenzene-1,3-diol;1,3-Benzenediol, 4-methoxy- Search Links to Other Online Resources (may not be available): - Google Structure Search - EPA CompTox Database - Chemical Entities of Biological Interest (ChEBI) - NIH ChemIDplus - A TOXNET DATABASE - The Human Metabolome Database (HMDB) - OECD eChemPortal - Google Scholar +==================================================+ || Molecular Calculation || +==================================================+ Id = 58831 NWOutput = Link to NWChem Output (download) Datafiles: homo-restricted.cube-696582-2020-12-14-20:37:3 (download) lumo-restricted.cube-696582-2020-12-14-20:37:3 (download) cosmo.xyz-696582-2020-12-14-20:37:3 (download) mo_orbital_nwchemarrows.out-627945-2022-1-31-2:37:3 (download) image_resset: api/image_reset/58831 Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov Numbers of cpus used for calculation = 32 Calculation walltime = 37074.400000 seconds (0 days 10 hours 17 minutes 54 seconds) +----------------+ | Energetic Data | +----------------+ Id = 58831 iupac = 4-methoxybenzene-1,3-diol anion mformula = C7H7O3 inchi = InChI=1S/C7H7O3/c1-10-7-3-2-5(8)4-6(7)9/h3-4,8-9H,1H3 inchikey = DAVKWZJOVYIJBI-UHFFFAOYSA-N esmiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} calculation_type = ovc theory = dft xc = b3lyp basis = 6-311++G(2d,2p) charge,mult = -1 1 energy = -496.751783 Hartrees enthalpy correct.= 0.136679 Hartrees entropy = 93.915 cal/mol-K solvation energy = -70.846 kcal/mol solvation_type = COSMO Sitkoff cavity dispersion = 2.414 kcal/mol Honig cavity dispersion = 7.768 kcal/mol ASA solvent accesible surface area = 310.702 Angstrom2 ASA solvent accesible volume = 290.726 Angstrom3 +-----------------+ | Structural Data | +-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 17 Units are Angstrom for bonds and degrees for angles Type I J K L M Value ----------- ----- ----- ----- ----- ----- ---------- 1 Stretch C1 O2 1.41651 2 Stretch C1 H11 1.09162 3 Stretch C1 H12 1.09582 4 Stretch C1 H13 1.09388 5 Stretch O2 C3 1.40258 6 Stretch C3 C4 1.40425 7 Stretch C3 C8 1.38825 8 Stretch C4 C5 1.39807 9 Stretch C4 H14 1.09003 10 Stretch C5 C6 1.39459 11 Stretch C6 C7 1.39393 12 Stretch C6 O10 1.39647 13 Stretch C7 C8 1.39436 14 Stretch C7 H15 1.08889 15 Stretch C8 O9 1.39535 16 Stretch O9 H16 0.96111 17 Stretch O10 H17 0.97073 18 Bend O2 C1 H11 107.06464 19 Bend O2 C1 H12 111.09093 20 Bend O2 C1 H13 111.52528 21 Bend H11 C1 H12 109.10675 22 Bend H11 C1 H13 109.08931 23 Bend H12 C1 H13 108.90711 24 Bend C1 O2 C3 113.69111 25 Bend O2 C3 C4 120.41450 26 Bend O2 C3 C8 120.47138 27 Bend C4 C3 C8 119.08055 28 Bend C3 C4 C5 124.39119 29 Bend C3 C4 H14 114.95616 30 Bend C5 C4 H14 120.65023 31 Bend C4 C5 C6 113.29478 32 Bend C5 C6 C7 125.12398 33 Bend C5 C6 O10 118.17937 34 Bend C7 C6 O10 116.69664 35 Bend C6 C7 C8 118.80516 36 Bend C6 C7 H15 121.38226 37 Bend C8 C7 H15 119.81231 38 Bend C3 C8 C7 119.30314 39 Bend C3 C8 O9 119.35957 40 Bend C7 C8 O9 121.33729 41 Bend C8 O9 H16 106.70123 42 Bend C6 O10 H17 101.00294 43 Dihedral C1 O2 C3 C4 -103.66618 44 Dihedral C1 O2 C3 C8 78.46053 45 Dihedral O2 C3 C4 C5 -178.10786 46 Dihedral O2 C3 C4 H14 1.32782 47 Dihedral O2 C3 C8 C7 178.22105 48 Dihedral O2 C3 C8 O9 -1.79946 49 Dihedral C3 O2 C1 H11 178.26082 50 Dihedral C3 O2 C1 H12 59.22344 51 Dihedral C3 O2 C1 H13 -62.47583 52 Dihedral C3 C4 C5 C6 -0.10536 53 Dihedral C3 C8 C7 C6 -0.12554 54 Dihedral C3 C8 C7 H15 -179.94003 55 Dihedral C3 C8 O9 H16 179.20638 56 Dihedral C4 C3 C8 C7 0.31963 57 Dihedral C4 C3 C8 O9 -179.70088 58 Dihedral C4 C5 C6 C7 0.31934 59 Dihedral C4 C5 C6 O10 -179.63824 60 Dihedral C5 C4 C3 C8 -0.20522 61 Dihedral C5 C6 C7 C8 -0.21453 62 Dihedral C5 C6 C7 H15 179.59693 63 Dihedral C5 C6 O10 H17 -0.09507 64 Dihedral C6 C5 C4 H14 -179.51065 65 Dihedral C6 C7 C8 O9 179.89539 66 Dihedral C7 C6 O10 H17 179.94376 67 Dihedral C7 C8 O9 H16 -0.81456 68 Dihedral C8 C3 C4 H14 179.23046 69 Dihedral C8 C7 C6 O10 179.74362 70 Dihedral O9 C8 C7 H15 0.08090 71 Dihedral O10 C6 C7 H15 -0.44492
+-----------------+ | Eigenvalue Data | +-----------------+ Id = 58831 iupac = 4-methoxybenzene-1,3-diol anion mformula = C7H7O3 InChI = InChI=1S/C7H7O3/c1-10-7-3-2-5(8)4-6(7)9/h3-4,8-9H,1H3 smiles = COc1c[c]c(cc1O)O esmiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} theory = dft xc = b3lyp basis = 6-311++G(2d,2p) charge = -1 mult = 1 solvation_type = COSMO twirl webpage = TwirlMol Link image webpage = GIF Image Link Eigevalue Spectra ---------- 67.77 eV ---- ---- ---- ---- ---------- ---------- ---------- --- -- --- ---- ---- --- -- --- --- -- --- --- -- --- ---- ---- - - - - -- 7 - - - - - - - - -- 6 - - - - 7 - - - - 7 - - - - 7 - - - - - - - - -- - - - - -- - - - - -- -- -- -- - 7 - - - - 6 - - - - 10 - - - - 10 - - - - - - - - -- - - - - -- 12 - - - - 8 - - - - 13 - - - - 13 - - - - 10 - - - - LUMO= -0.26 eV HOMO= -5.56 eV ++++ ++++ ++++ ++++ +++ ++ +++ 6 + + + + ++ ++ ++ + ++++ ++++ ++++++++++ ++++ ++++ ++++++++++ ++++++++++ -29.10 eV +++ ++ +++
spin eig occ ---------------------------- restricted -29.10 2.00 restricted -28.58 2.00 restricted -28.53 2.00 restricted -22.87 2.00 restricted -20.28 2.00 restricted -19.75 2.00 restricted -18.61 2.00 restricted -16.87 2.00 restricted -16.10 2.00 restricted -15.04 2.00 restricted -14.07 2.00 restricted -13.33 2.00 restricted -12.84 2.00 restricted -12.77 2.00 restricted -12.13 2.00 restricted -11.69 2.00 restricted -11.41 2.00 restricted -11.25 2.00 restricted -10.61 2.00 restricted -10.56 2.00 restricted -9.86 2.00 restricted -9.38 2.00 restricted -8.50 2.00 restricted -7.96 2.00 restricted -6.55 2.00 restricted -5.78 2.00 restricted -5.56 2.00 restricted -0.26 0.00 restricted -0.24 0.00 restricted 0.13 0.00 restricted 0.24 0.00 restricted 0.39 0.00 restricted 0.55 0.00 restricted 0.78 0.00 restricted 0.97 0.00 restricted 1.10 0.00 restricted 1.46 0.00 restricted 1.61 0.00 restricted 1.82 0.00 restricted 2.11 0.00 restricted 2.31 0.00 restricted 2.36 0.00 restricted 2.71 0.00 restricted 2.78 0.00 restricted 2.93 0.00 restricted 3.07 0.00 restricted 3.26 0.00 restricted 3.41 0.00 restricted 3.47 0.00 restricted 3.51 0.00 restricted 3.70 0.00 restricted 3.85 0.00 restricted 3.95 0.00 restricted 4.09 0.00 restricted 4.13 0.00 restricted 4.34 0.00 restricted 4.37 0.00 restricted 4.64 0.00 restricted 4.75 0.00 restricted 5.08 0.00 restricted 5.24 0.00 restricted 5.31 0.00 restricted 5.47 0.00 restricted 5.59 0.00 restricted 5.82 0.00 restricted 6.07 0.00 restricted 6.24 0.00 restricted 6.60 0.00 restricted 6.82 0.00 restricted 6.99 0.00 restricted 7.36 0.00 restricted 7.48 0.00 restricted 7.62 0.00 restricted 7.84 0.00 restricted 8.00 0.00 restricted 8.13 0.00 restricted 8.28 0.00 restricted 8.41 0.00 restricted 8.53 0.00 restricted 8.81 0.00 restricted 9.06 0.00 restricted 9.18 0.00 restricted 9.41 0.00 restricted 9.90 0.00 restricted 10.05 0.00 restricted 10.27 0.00 restricted 10.52 0.00 restricted 11.19 0.00 restricted 11.55 0.00 restricted 11.81 0.00 restricted 12.05 0.00 restricted 12.38 0.00 restricted 12.74 0.00 restricted 13.48 0.00 restricted 13.61 0.00 restricted 13.81 0.00 restricted 14.13 0.00 restricted 14.38 0.00 restricted 14.58 0.00 restricted 14.82 0.00 restricted 14.94 0.00 restricted 15.22 0.00 restricted 15.36 0.00 restricted 15.48 0.00 restricted 15.65 0.00 restricted 15.82 0.00 restricted 15.90 0.00 restricted 16.03 0.00 restricted 16.53 0.00 restricted 16.56 0.00 restricted 16.67 0.00 restricted 16.88 0.00 restricted 17.18 0.00 restricted 17.60 0.00 restricted 17.93 0.00 restricted 17.99 0.00 restricted 18.16 0.00 restricted 18.50 0.00 restricted 18.99 0.00 restricted 19.37 0.00 restricted 19.98 0.00 restricted 20.13 0.00 restricted 20.42 0.00 restricted 20.91 0.00 restricted 21.08 0.00 restricted 21.21 0.00 restricted 21.53 0.00 restricted 21.86 0.00 restricted 22.54 0.00 restricted 22.83 0.00 restricted 23.41 0.00 restricted 23.69 0.00 restricted 24.47 0.00 restricted 24.49 0.00 restricted 24.76 0.00 restricted 25.48 0.00 restricted 25.74 0.00 restricted 26.30 0.00 restricted 26.45 0.00 restricted 27.23 0.00 restricted 27.60 0.00 restricted 28.40 0.00 restricted 28.53 0.00 restricted 28.89 0.00 restricted 29.10 0.00 restricted 29.43 0.00 restricted 29.54 0.00 restricted 29.67 0.00 restricted 30.29 0.00 restricted 30.40 0.00 restricted 30.53 0.00 restricted 31.05 0.00 restricted 31.21 0.00 restricted 31.49 0.00 restricted 31.79 0.00 restricted 32.28 0.00 restricted 32.34 0.00 restricted 32.55 0.00 restricted 33.03 0.00 restricted 33.23 0.00 restricted 33.42 0.00 restricted 34.04 0.00 restricted 34.39 0.00 restricted 34.57 0.00 restricted 34.91 0.00 restricted 34.99 0.00 restricted 35.29 0.00 restricted 35.62 0.00 restricted 35.86 0.00 restricted 36.46 0.00 restricted 36.66 0.00 restricted 37.09 0.00 restricted 37.19 0.00 restricted 37.45 0.00 restricted 37.90 0.00 restricted 38.30 0.00 restricted 38.83 0.00 restricted 39.10 0.00 restricted 39.42 0.00 restricted 39.57 0.00 restricted 39.84 0.00 restricted 40.72 0.00 restricted 40.79 0.00 restricted 40.86 0.00 restricted 41.15 0.00 restricted 41.89 0.00 restricted 42.38 0.00 restricted 42.46 0.00 restricted 42.95 0.00 restricted 43.37 0.00 restricted 44.64 0.00 restricted 45.85 0.00 restricted 46.18 0.00 restricted 46.56 0.00 restricted 49.31 0.00 restricted 49.44 0.00 restricted 49.92 0.00 restricted 51.16 0.00 restricted 51.88 0.00 restricted 52.26 0.00 restricted 53.15 0.00 restricted 54.32 0.00 restricted 55.21 0.00 restricted 55.82 0.00 restricted 56.67 0.00 restricted 58.59 0.00 restricted 60.67 0.00 restricted 62.18 0.00 restricted 63.78 0.00 restricted 64.54 0.00 restricted 65.20 0.00 restricted 66.03 0.00 restricted 67.77 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 45.00 11.00 45.00 50.00 44.91 10.91 45.00 100.00 44.57 10.57 45.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 79.294 kcal/mol ( 0.126363) vibrational contribution to enthalpy correction = 83.398 kcal/mol ( 0.132904) vibrational contribution to Entropy = 23.762 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000 - vibrational DOS enthalpy correction = 0.132906 kcal/mol ( 83.400 kcal/mol) - model vibrational DOS enthalpy correction = 0.132908 kcal/mol ( 83.401 kcal/mol) - vibrational DOS Entropy = 0.000038 ( 23.805 cal/mol-k) - model vibrational DOS Entropy = 0.000038 ( 23.809 cal/mol-k) - original gas Energy = -496.751783 (-311716.447 kcal/mol) - original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000) - unajusted DOS gas Enthalpy = -496.615101 (-311630.679 kcal/mol, delta= 0.002) - model DOS gas Enthalpy = -496.615099 (-311630.677 kcal/mol, delta= 0.003) - original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000) - unajusted DOS gas Entropy = 0.000150 ( 93.958 cal/mol-k,delta= 0.043) - model DOS gas Entropy = 0.000150 ( 93.962 cal/mol-k,delta= 0.047) - original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000) - unadjusted DOS gas Free Energy = -496.659744 (-311658.692 kcal/mol, delta= -0.011) - model DOS gas Free Energy = -496.659743 (-311658.692 kcal/mol, delta= -0.011) - original sol Free Energy = -496.772627 (-311729.527 kcal/mol) - unadjusted DOS sol Free Energy = -496.772645 (-311729.539 kcal/mol) - model DOS sol Free Energy = -496.772644 (-311729.538 kcal/mol) DOS sigma = 50.000000 - vibrational DOS enthalpy correction = 0.132898 kcal/mol ( 83.395 kcal/mol) - model vibrational DOS enthalpy correction = 0.132994 kcal/mol ( 83.455 kcal/mol) - vibrational DOS Entropy = 0.000039 ( 24.658 cal/mol-k) - model vibrational DOS Entropy = 0.000040 ( 24.821 cal/mol-k) - original gas Energy = -496.751783 (-311716.447 kcal/mol) - original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000) - unajusted DOS gas Enthalpy = -496.615109 (-311630.683 kcal/mol, delta= -0.003) - model DOS gas Enthalpy = -496.615014 (-311630.624 kcal/mol, delta= 0.056) - original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000) - unajusted DOS gas Entropy = 0.000151 ( 94.811 cal/mol-k,delta= 0.896) - model DOS gas Entropy = 0.000151 ( 94.975 cal/mol-k,delta= 1.060) - original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000) - unadjusted DOS gas Free Energy = -496.660157 (-311658.951 kcal/mol, delta= -0.271) - model DOS gas Free Energy = -496.660139 (-311658.940 kcal/mol, delta= -0.259) - original sol Free Energy = -496.772627 (-311729.527 kcal/mol) - unadjusted DOS sol Free Energy = -496.773058 (-311729.798 kcal/mol) - model DOS sol Free Energy = -496.773040 (-311729.787 kcal/mol) DOS sigma = 100.000000 - vibrational DOS enthalpy correction = 0.132765 kcal/mol ( 83.311 kcal/mol) - model vibrational DOS enthalpy correction = 0.133256 kcal/mol ( 83.619 kcal/mol) - vibrational DOS Entropy = 0.000039 ( 24.537 cal/mol-k) - model vibrational DOS Entropy = 0.000040 ( 25.378 cal/mol-k) - original gas Energy = -496.751783 (-311716.447 kcal/mol) - original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000) - unajusted DOS gas Enthalpy = -496.615242 (-311630.767 kcal/mol, delta= -0.087) - model DOS gas Enthalpy = -496.614751 (-311630.459 kcal/mol, delta= 0.221) - original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000) - unajusted DOS gas Entropy = 0.000151 ( 94.690 cal/mol-k,delta= 0.775) - model DOS gas Entropy = 0.000152 ( 95.531 cal/mol-k,delta= 1.616) - original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000) - unadjusted DOS gas Free Energy = -496.660233 (-311658.999 kcal/mol, delta= -0.318) - model DOS gas Free Energy = -496.660141 (-311658.941 kcal/mol, delta= -0.261) - original sol Free Energy = -496.772627 (-311729.527 kcal/mol) - unadjusted DOS sol Free Energy = -496.773134 (-311729.845 kcal/mol) - model DOS sol Free Energy = -496.773042 (-311729.788 kcal/mol) Normal Mode Frequency (cm-1) IR Intensity (arbitrary) ----------- ---------------- ------------------------ 1 -0.000 0.070 2 -0.000 1.356 3 0.000 2.399 4 0.000 0.306 5 0.000 1.455 6 0.000 1.111 7 74.150 0.461 8 107.230 1.163 9 181.990 0.169 10 225.130 1.356 11 228.640 0.169 12 279.330 20.858 13 309.070 2.488 14 339.350 1.552 15 406.000 1.572 16 447.570 6.321 17 490.950 2.744 18 527.150 0.194 19 556.300 10.428 20 584.480 2.604 21 664.100 4.552 22 712.050 9.526 23 731.840 4.444 24 753.310 6.183 25 803.670 7.515 26 903.690 1.358 27 945.060 11.458 28 1038.120 24.776 29 1109.340 29.853 30 1149.320 23.864 31 1171.440 1.495 32 1176.210 1.353 33 1201.380 60.779 34 1225.710 37.718 35 1245.420 7.857 36 1287.830 9.905 37 1355.230 16.011 38 1404.420 15.503 39 1462.740 24.616 40 1476.990 23.054 41 1485.370 1.607 42 1510.460 1.690 43 1583.190 13.694 44 1632.000 3.019 45 2985.460 25.336 46 3028.880 17.719 47 3061.690 11.728 48 3064.760 25.789 49 3087.900 17.188 50 3659.120 9.105 51 3819.240 2.527 No Hindered Rotor Data +-------------------------------------+ | Reactions Contained in the Database | +-------------------------------------+ Reactions Containing INCHIKEY = DAVKWZJOVYIJBI-UHFFFAOYSA-N Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction 20361 225.505 221.924 220.146 -136.990 83.156 AB + C --> AC + B "COc1ccc(cc1O)O + [SH] mult{2} --> COc1c[c]c(cc1O)O ^{-1} + S ^{1} mult{2}" 17266 225.505 221.924 220.148 -136.750 83.398 AB + C --> AC + B "COc1ccc(cc1O)O + [SH] mult{2} --> COc1c[c]c(cc1O)O ^{-1} + S ^{1} mult{2}" 6282 -3.644 -4.377 -5.916 35.005 29.089 AB + C --> AC + B "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1c[c]c(cc1O)O ^{-1} + O"
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KEYWORDs - reaction: :reaction chinese_room: :chinese_room molecule: :molecule nmr: :nmr predict: :predict submitesmiles: :submitesmiles nosubmitmissingesmiles resubmitmissingesmiles submitmachines: :submitmachines useallentries nomodelcorrect eigenvalues: :eigenvalues frequencies: :frequencies nwoutput: :nwoutput xyzfile: :xyzfile alleigs: :alleigs allfreqs: :allfreqs reactionenumerate: energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype tablereactions: reaction: ... :reaction reaction: ... :reaction ... :tablereactions tablemethods: method: ... :method method: ... :method ... :tablemethods :reactionenumerate rotatebonds xyzinput: label: :label xyzdata: ... xyz data ... :xyzdata :xyzinput submitHf: :submitHf nmrexp: :nmrexp findreplace: old text | new text :findreplace listnwjobs fetchnwjob: :fetchnwjob pushnwjob: :pushnwjob printcsv: :printcsv printeig: :printeig printfreq: :printfreq printxyz: :printxyz printjobinfo: :printjobinfo printnwout: :printnwout badids: :badids hup_string: database: table: request_table: listallesmiles queuecheckThis software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.