Wall clock time and date at job start Wed Jan 15 2020 15:20:53 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21591 * 1 3 3 N 1.34774 * 119.99870 * 2 1 4 4 C 1.46506 * 120.00049 * 0.02562 * 3 2 1 5 5 C 1.57119 * 121.23881 * 250.38306 * 4 3 2 6 6 C 1.53001 * 59.64994 * 249.27322 * 5 4 3 7 7 H 1.09008 * 119.53921 * 112.44763 * 6 5 4 8 8 C 1.54384 * 118.12731 * 267.54159 * 6 5 4 9 9 N 1.48149 * 104.61780 * 89.20971 * 8 6 5 10 10 C 1.34774 * 127.83925 * 140.41211 * 9 8 6 11 11 O 1.21553 * 119.99801 * 353.91619 * 10 9 8 12 12 C 1.47856 * 120.00214 * 173.90780 * 10 9 8 13 13 C 1.39719 * 120.12525 * 338.27518 * 12 10 9 14 14 C 1.38067 * 120.22699 * 179.70114 * 13 12 10 15 15 C 1.38139 * 120.27385 * 0.58340 * 14 13 12 16 16 C 1.39599 * 119.88956 * 359.69117 * 15 14 13 17 17 C 1.38850 * 120.25864 * 0.02562 * 16 15 14 18 Xx 1.57052 * 106.89949 * 179.97438 * 16 15 14 19 18 O 1.42003 * 126.47978 * 180.02562 * 18 16 15 20 19 O 1.42085 * 107.04693 * 0.02562 * 18 16 15 21 20 C 1.42644 * 108.82019 * 359.97438 * 20 18 16 22 21 C 1.48141 * 104.32380 * 320.41838 * 9 8 6 23 22 C 1.47510 * 120.00189 * 180.02562 * 2 1 3 24 23 N 1.31172 * 122.58053 * 179.71258 * 23 2 1 25 24 S 1.56194 * 108.93869 * 179.85239 * 24 23 2 26 25 N 1.69345 * 97.39717 * 0.35176 * 25 24 23 27 26 C 1.30921 * 106.29828 * 359.79333 * 26 25 24 28 27 O 1.35784 * 123.73557 * 180.02562 * 27 26 25 29 28 H 0.96998 * 120.00111 * 180.02562 * 3 2 1 30 29 H 1.09002 * 117.14591 * 141.82414 * 5 4 3 31 30 H 1.08994 * 118.27803 * 356.22579 * 5 4 3 32 31 H 1.08998 * 110.40796 * 207.99250 * 8 6 5 33 32 H 1.08998 * 110.40618 * 330.42995 * 8 6 5 34 33 H 1.08001 * 119.88414 * 359.97055 * 13 12 10 35 34 H 1.08001 * 119.86337 * 180.25413 * 14 13 12 36 35 H 1.07999 * 120.19527 * 179.97438 * 17 16 15 37 36 H 0.96695 * 113.99995 * 180.02562 * 19 18 16 38 37 H 1.09007 * 109.49854 * 240.01020 * 21 20 18 39 38 H 1.09000 * 109.50219 * 119.98908 * 21 20 18 40 39 H 1.09001 * 110.41126 * 158.37151 * 22 9 8 41 40 H 1.09002 * 110.40548 * 280.68070 * 22 9 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1572 2.4360 0.0006 5 6 1.1399 3.3674 -1.2646 6 6 1.8858 3.7959 0.0007 7 1 2.9736 3.8651 -0.0142 8 6 1.1283 4.6538 1.0368 9 7 0.4872 3.6699 1.9399 10 6 0.3560 3.7401 3.2794 11 8 0.8890 4.6420 3.8959 12 6 -0.4364 2.7201 3.9991 13 6 -1.4006 1.9723 3.3185 14 6 -2.1374 1.0151 3.9871 15 6 -1.9355 0.7976 5.3362 16 6 -0.9782 1.5440 6.0256 17 6 -0.2282 2.5049 5.3606 18 8 -0.1951 1.5371 8.5793 19 8 -1.9918 0.0356 7.6039 20 6 -2.5757 -0.1498 6.3158 21 6 0.0232 2.5913 1.0367 22 6 1.9535 -1.2775 -0.0006 23 7 3.2639 -1.3365 -0.0061 24 16 3.7039 -2.8352 -0.0012 25 7 2.1539 -3.5174 -0.0014 26 6 1.3114 -2.5153 -0.0010 27 8 -0.0382 -2.6648 -0.0005 28 1 2.8597 1.1672 -0.0004 29 1 0.2045 3.8781 -1.4935 30 1 1.7394 3.0776 -2.1275 31 1 1.8247 5.2820 1.5921 32 1 0.3728 5.2658 0.5440 33 1 -1.5670 2.1407 2.2647 34 1 -2.8783 0.4376 3.4542 35 1 0.5118 3.0820 5.8951 36 1 -0.3614 1.1055 9.4285 37 1 -3.6460 0.0501 6.3693 38 1 -2.4140 -1.1765 5.9872 39 1 -0.1141 1.6633 1.5919 40 1 -0.9059 2.8803 0.5454 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033102533.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:20:53 Heat of formation + Delta-G solvation = 78.998306 kcal Electronic energy + Delta-G solvation = -33612.846677 eV Core-core repulsion = 28756.220067 eV Total energy + Delta-G solvation = -4856.626610 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 18.48 seconds Orbital eigenvalues (eV) -42.31669 -41.35228 -40.66126 -39.67892 -38.77585 -36.80400 -35.62514 -34.80072 -33.74544 -33.05407 -32.31342 -32.07338 -31.81377 -29.45664 -28.44289 -27.27238 -26.68325 -24.14322 -23.71343 -23.28372 -21.95253 -21.17116 -20.94493 -20.65925 -19.48782 -18.74926 -18.17275 -17.87199 -17.54554 -17.13191 -16.85764 -16.60916 -16.46220 -16.15100 -15.71884 -15.60314 -15.40661 -15.23600 -15.05774 -14.91051 -14.77393 -14.52610 -14.38154 -14.12528 -14.01220 -13.42555 -13.39510 -13.25413 -12.95201 -12.61328 -12.53775 -12.32000 -11.85821 -11.71624 -11.50044 -11.40745 -11.23651 -10.98230 -10.86468 -10.79778 -10.53001 -10.16895 -10.06816 -9.80719 -9.78261 -9.47643 -8.52839 -6.76406 -3.09100 -1.09450 -0.70563 -0.38879 0.79463 1.10865 1.31475 1.37759 1.59745 1.93781 2.04799 2.30767 2.53519 2.56030 2.63883 2.94295 3.13339 3.19990 3.27490 3.42831 3.58000 3.80976 3.84517 3.97950 4.06538 4.07725 4.11764 4.16675 4.21456 4.30985 4.34895 4.37709 4.47612 4.56381 4.70663 4.74487 4.81876 4.85429 4.86363 4.92465 4.96810 5.15261 5.49497 6.05434 6.22355 6.53702 6.62894 7.12764 7.14294 7.23897 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.007216 B = 0.003764 C = 0.002842 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3879.189515 B = 7437.731695 C = 9850.768052 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.524 6.524 2 C 0.611 3.389 3 N -0.672 5.672 4 C 0.039 3.961 5 C -0.103 4.103 6 C -0.151 4.151 7 H 0.135 0.865 8 C 0.129 3.871 9 N -0.606 5.606 10 C 0.584 3.416 11 O -0.558 6.558 12 C -0.079 4.079 13 C -0.071 4.071 14 C -0.025 4.025 15 C -0.085 4.085 16 C 0.269 3.731 17 C -0.084 4.084 18 O -0.988 6.988 19 O -0.400 6.400 20 C 0.079 3.921 21 C 0.118 3.882 22 C -0.080 4.080 23 N -0.480 5.480 24 S 0.493 5.507 25 N -0.643 5.643 26 C 0.360 3.640 27 O -0.719 6.719 28 H 0.412 0.588 29 H 0.134 0.866 30 H 0.116 0.884 31 H 0.088 0.912 32 H 0.119 0.881 33 H 0.198 0.802 34 H 0.237 0.763 35 H 0.157 0.843 36 H 0.282 0.718 37 H 0.250 0.750 38 H 0.236 0.764 39 H 0.088 0.912 40 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.028 14.110 -9.232 17.907 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.398 6.398 2 C 0.393 3.607 3 N -0.324 5.324 4 C -0.050 4.050 5 C -0.142 4.142 6 C -0.170 4.170 7 H 0.153 0.847 8 C 0.009 3.991 9 N -0.338 5.338 10 C 0.373 3.627 11 O -0.437 6.437 12 C -0.082 4.082 13 C -0.088 4.088 14 C -0.042 4.042 15 C -0.086 4.086 16 C 0.257 3.743 17 C -0.102 4.102 18 O -0.804 6.804 19 O -0.342 6.342 20 C -0.003 4.003 21 C -0.004 4.004 22 C -0.270 4.270 23 N -0.329 5.329 24 S 0.532 5.468 25 N -0.517 5.517 26 C 0.143 3.857 27 O -0.631 6.631 28 H 0.249 0.751 29 H 0.152 0.848 30 H 0.134 0.866 31 H 0.107 0.893 32 H 0.137 0.863 33 H 0.215 0.785 34 H 0.253 0.747 35 H 0.174 0.826 36 H 0.110 0.890 37 H 0.262 0.738 38 H 0.249 0.751 39 H 0.106 0.894 40 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -5.105 14.065 -9.094 17.510 hybrid contribution 0.053 0.055 2.069 2.071 sum -5.051 14.120 -7.025 16.560 Atomic orbital electron populations 1.90716 1.13188 1.86521 1.49419 1.16722 0.86102 0.81577 0.76281 1.44807 1.10026 1.02585 1.74986 1.22626 0.98139 0.81435 1.02793 1.24326 1.03207 0.96318 0.90390 1.24231 1.00887 0.92893 0.99033 0.84702 1.22170 0.97738 0.90238 0.88989 1.49107 1.57055 1.23465 1.04198 1.17400 0.80210 0.84282 0.80795 1.90856 1.49116 1.37121 1.66629 1.19773 1.00322 0.99909 0.88228 1.22747 0.91107 0.91601 1.03355 1.21625 0.99626 0.96359 0.86542 1.22982 0.94182 0.97740 0.93729 1.29353 1.00805 1.00478 0.43685 1.21479 1.00273 0.96510 0.91969 1.93472 1.83367 1.74502 1.29046 1.95355 1.50129 1.60835 1.27896 1.23111 0.97677 0.95678 0.83836 1.22552 0.96823 0.91009 0.90004 1.22763 0.88433 0.98443 1.17352 1.72013 1.16219 1.28147 1.16509 1.81167 1.16441 0.88689 1.60459 1.77147 1.01408 1.28552 1.44547 1.21142 0.92880 0.86286 0.85382 1.93835 1.05108 1.91742 1.72409 0.75054 0.84792 0.86558 0.89310 0.86291 0.78535 0.74667 0.82581 0.89000 0.73756 0.75136 0.89395 0.84904 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 220. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.52 -22.53 14.06 13.48 0.19 -22.34 16 2 C 0.61 24.01 7.49 86.69 0.65 24.66 16 3 N -0.67 -18.36 5.68 -415.49 -2.36 -20.72 16 4 C 0.04 0.72 3.29 5.96 0.02 0.74 16 5 C -0.10 -1.10 10.30 32.04 0.33 -0.77 16 6 C -0.15 -1.76 6.99 -9.89 -0.07 -1.83 16 7 H 0.14 1.43 8.14 -2.38 -0.02 1.41 16 8 C 0.13 1.54 6.87 86.53 0.59 2.13 16 9 N -0.61 -10.32 3.31 -811.35 -2.69 -13.00 16 10 C 0.58 13.39 7.73 86.79 0.67 14.06 16 11 O -0.56 -16.92 16.80 -3.88 -0.07 -16.99 16 12 C -0.08 -1.61 5.75 -20.09 -0.12 -1.73 16 13 C -0.07 -0.90 7.99 22.59 0.18 -0.72 16 14 C -0.02 -0.20 10.02 22.21 0.22 0.02 16 15 C -0.08 -1.23 6.31 -19.60 -0.12 -1.35 16 16 C 0.27 7.57 10.26 22.75 0.23 7.80 16 17 C -0.08 -2.25 9.63 22.70 0.22 -2.03 16 18 O -0.99 -59.73 18.54 -128.57 -2.38 -62.12 16 19 O -0.40 -13.14 15.05 -128.57 -1.93 -15.08 16 20 C 0.08 0.92 7.74 71.19 0.55 1.48 16 21 C 0.12 1.96 3.96 86.54 0.34 2.30 16 22 C -0.08 -3.72 6.69 41.98 0.28 -3.43 16 23 N -0.48 -19.14 10.83 -77.89 -0.84 -19.99 16 24 S 0.49 19.31 24.20 -56.49 -1.37 17.95 16 25 N -0.64 -34.17 12.18 -177.23 -2.16 -36.33 16 26 C 0.36 20.55 8.19 85.12 0.70 21.24 16 27 O -0.72 -47.95 17.64 -73.65 -1.30 -49.25 16 28 H 0.41 10.47 8.32 -92.71 -0.77 9.69 16 29 H 0.13 0.75 8.14 -2.39 -0.02 0.73 16 30 H 0.12 1.23 8.14 -2.39 -0.02 1.21 16 31 H 0.09 1.25 7.84 -2.39 -0.02 1.23 16 32 H 0.12 0.72 8.14 -2.39 -0.02 0.70 16 33 H 0.20 1.74 4.81 -2.91 -0.01 1.72 16 34 H 0.24 -0.33 8.06 -2.91 -0.02 -0.35 16 35 H 0.16 4.99 7.80 -2.91 -0.02 4.97 16 36 H 0.28 16.36 9.30 -74.06 -0.69 15.67 16 37 H 0.25 -0.02 8.14 -2.38 -0.02 -0.04 16 38 H 0.24 0.96 8.14 -2.39 -0.02 0.94 16 39 H 0.09 1.88 4.36 -2.39 -0.01 1.87 16 40 H 0.13 1.32 7.85 -2.39 -0.02 1.30 16 Total: -1.00 -122.32 364.67 -11.91 -134.23 By element: Atomic # 1 Polarization: 42.73 SS G_CDS: -1.68 Total: 41.05 kcal Atomic # 6 Polarization: 57.90 SS G_CDS: 4.68 Total: 62.58 kcal Atomic # 7 Polarization: -81.99 SS G_CDS: -8.05 Total: -90.04 kcal Atomic # 8 Polarization: -160.28 SS G_CDS: -5.49 Total: -165.77 kcal Atomic # 16 Polarization: 19.31 SS G_CDS: -1.37 Total: 17.95 kcal Total: -122.32 -11.91 -134.23 kcal The number of atoms in the molecule is 40 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300033102533.mol2 41 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 213.232 kcal (2) G-P(sol) polarization free energy of solvation -122.321 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.911 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.913 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.234 kcal (6) G-S(sol) free energy of system = (1) + (5) 78.998 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.48 seconds