Wall clock time and date at job start Wed Jan 15 2020 14:50:49 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21280 * 1 3 3 C 1.50694 * 120.00503 * 2 1 4 4 C 1.53005 * 109.47291 * 359.97438 * 3 2 1 5 5 O 1.42666 * 109.50009 * 294.89768 * 4 3 2 6 Xx 1.42105 * 108.77966 * 240.01068 * 5 4 3 7 6 O 1.42003 * 126.47433 * 180.02562 * 6 5 4 8 7 C 1.57021 * 107.04692 * 359.97438 * 6 5 4 9 8 C 1.39087 * 132.97323 * 179.97438 * 8 6 5 10 9 C 1.38072 * 119.70949 * 180.02562 * 9 8 6 11 10 C 1.38394 * 120.05758 * 359.97438 * 10 9 8 12 11 C 1.38370 * 120.38166 * 359.97438 * 11 10 9 13 12 C 1.37973 * 120.07266 * 0.03072 * 12 11 10 14 13 N 1.34782 * 119.99350 * 179.97438 * 2 1 3 15 14 C 1.46496 * 120.00129 * 0.02562 * 14 2 1 16 15 C 1.53001 * 109.46867 * 174.87745 * 15 14 2 17 16 N 1.46502 * 115.55245 * 324.97751 * 16 15 14 18 17 C 1.34778 * 120.00181 * 270.35877 * 17 16 15 19 18 O 1.21600 * 119.99652 * 4.75823 * 18 17 16 20 19 C 1.47502 * 120.00074 * 184.76006 * 18 17 16 21 20 N 1.31171 * 122.58025 * 359.70569 * 20 18 17 22 21 S 1.56196 * 108.93700 * 179.88959 * 21 20 18 23 22 N 1.69343 * 97.39922 * 0.32797 * 22 21 20 24 23 C 1.30923 * 106.29529 * 359.81312 * 23 22 21 25 24 O 1.35795 * 123.73788 * 179.97438 * 24 23 22 26 25 C 1.53005 * 117.49810 * 179.30574 * 16 15 14 27 26 C 1.52999 * 60.03025 * 252.47909 * 26 16 15 28 27 H 1.09003 * 109.47393 * 119.99544 * 3 2 1 29 28 H 1.09004 * 109.47132 * 239.99933 * 3 2 1 30 29 H 1.08997 * 109.49473 * 54.92229 * 4 3 2 31 30 H 0.96698 * 114.00283 * 359.97438 * 7 6 5 32 31 H 1.07995 * 120.14623 * 0.04913 * 9 8 6 33 32 H 1.08003 * 119.96892 * 179.97438 * 10 9 8 34 33 H 1.07999 * 119.81035 * 179.97438 * 11 10 9 35 34 H 1.07997 * 119.96196 * 179.97438 * 12 11 10 36 35 H 0.96998 * 119.99470 * 180.02562 * 14 2 1 37 36 H 1.09006 * 109.47257 * 54.88418 * 15 14 2 38 37 H 1.08994 * 109.47387 * 294.88262 * 15 14 2 39 38 H 0.97000 * 119.99747 * 90.35652 * 17 16 15 40 39 H 1.08997 * 117.49718 * 359.97438 * 26 16 15 41 40 H 1.09002 * 117.49880 * 144.97404 * 26 16 15 42 41 H 1.09002 * 117.49911 * 107.50314 * 27 26 16 43 42 H 1.09000 * 117.49574 * 252.52026 * 27 26 16 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4681 -0.0006 5 8 0.2329 2.4619 -1.2208 6 8 -0.0934 4.0789 -3.1479 7 6 1.4353 4.5359 -1.0061 8 6 2.0006 5.7982 -1.1526 9 6 2.8437 6.2881 -0.1751 10 6 3.1234 5.5251 0.9451 11 6 2.5619 4.2694 1.0946 12 6 1.7180 3.7694 0.1242 13 7 1.8866 -1.1673 0.0005 14 6 1.1540 -2.4360 0.0005 15 6 2.1432 -3.5961 -0.1276 16 7 3.3150 -3.3375 -0.9682 17 6 3.2696 -3.6050 -2.2883 18 8 2.2306 -3.9789 -2.7975 19 6 4.4803 -3.4443 -3.1154 20 7 5.6254 -3.0391 -2.6202 21 16 6.6835 -2.9858 -3.7679 22 7 5.6693 -3.4980 -5.0236 23 6 4.4941 -3.7056 -4.4851 24 8 3.4087 -4.1283 -5.1832 25 6 1.5713 -5.0152 -0.1302 26 6 2.3343 -4.5009 1.0921 27 1 2.5930 1.3628 0.8900 28 1 2.5931 1.3627 -0.8900 29 1 0.2867 2.3611 0.8400 30 1 -0.6755 3.4161 -3.5440 31 1 1.7807 6.3928 -2.0270 32 1 3.2853 7.2676 -0.2848 33 1 3.7837 5.9121 1.7071 34 1 2.7851 3.6796 1.9713 35 1 2.8566 -1.1673 0.0009 36 1 0.4606 -2.4552 -0.8404 37 1 0.5975 -2.5342 0.9325 38 1 4.1234 -2.9737 -0.5745 39 1 0.4903 -5.1223 -0.0402 40 1 2.0665 -5.7563 -0.7577 41 1 1.7553 -4.2698 1.9863 42 1 3.3318 -4.9035 1.2687 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032632485.mol2 43 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 14:50:49 Heat of formation + Delta-G solvation = 97.409525 kcal Electronic energy + Delta-G solvation = -33254.464399 eV Core-core repulsion = 28371.324682 eV Total energy + Delta-G solvation = -4883.139718 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 19.20 seconds Orbital eigenvalues (eV) -40.30362 -40.00042 -39.27844 -38.28507 -36.66241 -35.68365 -34.03084 -33.17171 -32.04772 -31.86397 -31.69911 -30.84446 -30.23557 -30.13467 -26.98546 -25.64619 -24.37025 -22.78439 -22.62862 -21.66718 -21.25851 -20.09972 -19.38795 -19.07372 -17.75720 -17.59645 -17.15681 -16.58860 -16.29228 -16.23579 -15.49311 -15.33322 -15.24555 -14.97537 -14.51637 -14.41850 -14.21906 -14.09666 -13.90810 -13.69160 -13.35612 -13.18840 -13.15149 -13.01848 -12.83023 -12.80888 -12.32683 -11.89351 -11.60973 -11.57661 -11.49002 -10.84332 -10.58128 -10.57360 -10.21519 -10.18398 -10.00857 -9.83759 -9.70723 -9.48055 -9.26164 -9.17012 -8.90024 -8.84429 -8.67038 -8.64991 -7.74443 -6.39293 -5.61059 -1.88908 0.34754 0.39298 1.36448 2.47446 2.77150 2.81176 3.06410 3.17474 3.41528 3.47437 3.70956 3.82474 3.95050 4.18452 4.36516 4.39803 4.40588 4.59041 4.70487 4.81595 4.84120 4.94064 5.02375 5.03896 5.13002 5.30202 5.38283 5.45260 5.53414 5.56832 5.60973 5.68634 5.68974 5.81612 5.82909 5.86814 5.96071 5.99907 6.14714 6.47202 6.48653 6.52815 6.86114 7.58593 7.59519 7.82663 8.26162 8.36935 8.82162 9.11937 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008219 B = 0.002647 C = 0.002329 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3405.778364 B =10575.013880 C =12021.314064 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.529 6.529 2 C 0.518 3.482 3 C -0.158 4.158 4 C 0.135 3.865 5 O -0.397 6.397 6 O -0.611 6.611 7 C 0.238 3.762 8 C -0.124 4.124 9 C -0.085 4.085 10 C -0.110 4.110 11 C -0.097 4.097 12 C -0.080 4.080 13 N -0.725 5.725 14 C 0.154 3.846 15 C 0.085 3.915 16 N -0.700 5.700 17 C 0.605 3.395 18 O -0.485 6.485 19 C -0.037 4.037 20 N -0.504 5.504 21 S 0.430 5.570 22 N -0.586 5.586 23 C 0.378 3.622 24 O -0.621 6.621 25 C -0.146 4.146 26 C -0.172 4.172 27 H 0.095 0.905 28 H 0.100 0.900 29 H 0.092 0.908 30 H 0.346 0.654 31 H 0.161 0.839 32 H 0.157 0.843 33 H 0.148 0.852 34 H 0.156 0.844 35 H 0.398 0.602 36 H 0.080 0.920 37 H 0.075 0.925 38 H 0.404 0.596 39 H 0.105 0.895 40 H 0.104 0.896 41 H 0.104 0.896 42 H 0.100 0.900 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.130 15.308 21.419 26.822 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 -0.404 6.404 2 C 0.304 3.696 3 C -0.199 4.199 4 C 0.071 3.929 5 O -0.334 6.334 6 O -0.441 6.441 7 C 0.221 3.779 8 C -0.142 4.142 9 C -0.103 4.103 10 C -0.127 4.127 11 C -0.115 4.115 12 C -0.081 4.081 13 N -0.377 5.377 14 C 0.029 3.971 15 C -0.004 4.004 16 N -0.356 5.356 17 C 0.387 3.613 18 O -0.355 6.355 19 C -0.227 4.227 20 N -0.350 5.350 21 S 0.467 5.533 22 N -0.464 5.464 23 C 0.161 3.839 24 O -0.529 6.529 25 C -0.185 4.185 26 C -0.210 4.210 27 H 0.114 0.886 28 H 0.118 0.882 29 H 0.109 0.891 30 H 0.182 0.818 31 H 0.179 0.821 32 H 0.174 0.826 33 H 0.165 0.835 34 H 0.174 0.826 35 H 0.233 0.767 36 H 0.098 0.902 37 H 0.093 0.907 38 H 0.240 0.760 39 H 0.123 0.877 40 H 0.122 0.878 41 H 0.122 0.878 42 H 0.118 0.882 Dipole moment (debyes) X Y Z Total from point charges 5.071 15.779 20.767 26.570 hybrid contribution -1.088 -0.811 -0.334 1.397 sum 3.983 14.968 20.433 25.640 Atomic orbital electron populations 1.90729 1.13802 1.87455 1.48439 1.20373 0.88248 0.85054 0.75956 1.22288 0.99686 0.93201 1.04682 1.19932 0.91969 0.86554 0.94460 1.95062 1.62492 1.46305 1.29526 1.93467 1.70393 1.37919 1.42299 1.31073 0.82714 0.90084 0.74044 1.21638 0.96845 0.93655 1.02095 1.21187 0.96660 1.00796 0.91671 1.21435 0.99399 0.93638 0.98260 1.21104 0.95487 0.96434 0.98478 1.23174 0.98057 0.96029 0.90844 1.45817 1.10334 1.05437 1.76137 1.21061 0.93005 0.80518 1.02525 1.20682 0.90671 0.92384 0.96634 1.45150 1.14874 1.68263 1.07328 1.17029 0.86367 0.77439 0.80483 1.90847 1.29709 1.43455 1.71462 1.22986 0.92295 1.10811 0.96640 1.72130 1.07003 1.18285 1.37597 1.81533 1.23845 1.56890 0.91074 1.77548 1.07528 1.40032 1.21292 1.20878 0.89808 0.85876 0.87350 1.93966 1.31266 1.59131 1.68510 1.23175 1.00798 0.95000 0.99480 1.23496 1.02691 1.02475 0.92323 0.88630 0.88196 0.89145 0.81838 0.82139 0.82570 0.83457 0.82617 0.76741 0.90174 0.90705 0.75978 0.87665 0.87804 0.87759 0.88167 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 218. 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 -0.53 -10.63 15.42 -8.76 -0.14 -10.76 16 2 C 0.52 8.24 7.71 -10.99 -0.08 8.16 16 3 C -0.16 -1.95 5.40 -27.88 -0.15 -2.10 16 4 C 0.13 1.88 3.12 -27.97 -0.09 1.79 16 5 O -0.40 -7.90 13.93 -63.49 -0.88 -8.79 16 6 O -0.61 -12.31 18.54 -56.57 -1.05 -13.36 16 7 C 0.24 2.86 10.28 -38.81 -0.40 2.47 16 8 C -0.12 -0.97 10.09 -39.33 -0.40 -1.37 16 9 C -0.09 -0.37 10.04 -39.58 -0.40 -0.77 16 10 C -0.11 -0.41 10.04 -39.48 -0.40 -0.81 16 11 C -0.10 -0.54 10.04 -39.63 -0.40 -0.94 16 12 C -0.08 -0.80 5.57 -104.36 -0.58 -1.38 16 13 N -0.72 -10.25 5.40 -60.30 -0.33 -10.58 16 14 C 0.15 2.29 5.90 -4.04 -0.02 2.27 16 15 C 0.08 1.21 2.16 -131.78 -0.28 0.93 16 16 N -0.70 -11.71 4.48 -48.61 -0.22 -11.93 16 17 C 0.61 13.99 7.65 -12.48 -0.10 13.89 16 18 O -0.49 -13.18 15.10 -13.01 -0.20 -13.37 16 19 C -0.04 -0.92 6.69 -83.92 -0.56 -1.48 16 20 N -0.50 -10.60 10.84 24.02 0.26 -10.33 16 21 S 0.43 8.79 24.20 -107.50 -2.60 6.19 16 22 N -0.59 -15.99 12.18 28.49 0.35 -15.65 16 23 C 0.38 11.31 8.19 -17.49 -0.14 11.16 16 24 O -0.62 -21.83 17.64 -37.39 -0.66 -22.49 16 25 C -0.15 -2.02 9.22 -26.73 -0.25 -2.27 16 26 C -0.17 -1.83 10.11 -26.69 -0.27 -2.10 16 27 H 0.10 0.74 8.14 -51.93 -0.42 0.31 16 28 H 0.10 1.30 8.14 -51.93 -0.42 0.87 16 29 H 0.09 1.24 7.95 -51.93 -0.41 0.83 16 30 H 0.35 6.34 9.30 45.56 0.42 6.76 16 31 H 0.16 1.10 8.06 -52.49 -0.42 0.67 16 32 H 0.16 0.18 8.06 -52.48 -0.42 -0.25 16 33 H 0.15 0.10 8.06 -52.49 -0.42 -0.32 16 34 H 0.16 0.44 8.06 -52.49 -0.42 0.01 16 35 H 0.40 4.81 7.65 -40.82 -0.31 4.50 16 36 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 37 H 0.07 0.96 7.91 -51.93 -0.41 0.55 16 38 H 0.40 5.81 8.17 -40.82 -0.33 5.47 16 39 H 0.10 1.30 8.14 -51.93 -0.42 0.88 16 40 H 0.10 1.65 8.14 -51.93 -0.42 1.23 16 41 H 0.10 0.88 8.06 -51.93 -0.42 0.46 16 42 H 0.10 1.00 8.14 -51.93 -0.42 0.58 16 LS Contribution 390.02 15.07 5.88 5.88 Total: -1.00 -44.30 390.02 -9.79 -54.09 By element: Atomic # 1 Polarization: 29.34 SS G_CDS: -5.69 Total: 23.64 kcal Atomic # 6 Polarization: 31.98 SS G_CDS: -4.52 Total: 27.46 kcal Atomic # 7 Polarization: -48.56 SS G_CDS: 0.06 Total: -48.49 kcal Atomic # 8 Polarization: -65.85 SS G_CDS: -2.92 Total: -68.77 kcal Atomic # 16 Polarization: 8.79 SS G_CDS: -2.60 Total: 6.19 kcal Total LS contribution 5.88 Total: 5.88 kcal Total: -44.30 -9.79 -54.09 kcal The number of atoms in the molecule is 42 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. REAL300032632485.mol2 43 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 151.502 kcal (2) G-P(sol) polarization free energy of solvation -44.300 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 107.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.792 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.092 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.410 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.21 seconds