Wall clock time and date at job start Thu Jan 16 2020 19:32:19 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 C 2 2 C 1.52998 * 1 3 3 H 1.09005 * 109.61075 * 2 1 4 4 C 1.53372 * 109.60797 * 120.33806 * 2 1 3 5 5 N 1.46964 * 108.63414 * 70.32570 * 4 2 1 6 6 C 1.34776 * 120.58913 * 235.20394 * 5 4 2 7 7 O 1.21545 * 120.00355 * 355.30207 * 6 5 4 8 8 C 1.47859 * 119.99849 * 175.30737 * 6 5 4 9 9 C 1.39724 * 120.12576 * 325.69487 * 8 6 5 10 10 C 1.38065 * 120.23378 * 180.02562 * 9 8 6 11 11 C 1.38144 * 120.26617 * 359.97438 * 10 9 8 12 12 C 1.39593 * 119.89578 * 0.02562 * 11 10 9 13 13 C 1.38852 * 120.25345 * 359.72084 * 12 11 10 14 Xx 1.57051 * 106.90250 * 179.97438 * 12 11 10 15 14 O 1.42000 * 126.48273 * 180.02562 * 14 12 11 16 15 O 1.42099 * 107.04388 * 359.97438 * 14 12 11 17 16 C 1.42642 * 108.82186 * 0.02562 * 16 14 12 18 17 C 1.46964 * 118.81584 * 55.22526 * 5 4 2 19 18 C 1.53378 * 108.63154 * 304.77337 * 18 5 4 20 19 N 1.46965 * 109.61478 * 239.48649 * 2 1 3 21 20 C 1.34776 * 120.59886 * 115.45918 * 20 2 1 22 21 O 1.21599 * 119.99701 * 2.97351 * 21 20 2 23 22 C 1.47501 * 120.00406 * 182.98001 * 21 20 2 24 23 N 1.31183 * 122.57930 * 23.17876 * 23 21 20 25 24 S 1.56196 * 108.93502 * 179.85511 * 24 23 21 26 25 N 1.69342 * 97.39838 * 0.35755 * 25 24 23 27 26 C 1.30921 * 106.29893 * 359.79462 * 26 25 24 28 27 O 1.35791 * 123.73694 * 180.02562 * 27 26 25 29 28 H 1.08999 * 109.47120 * 299.66023 * 1 2 3 30 29 H 1.08998 * 109.46657 * 179.66012 * 1 2 3 31 30 H 1.09005 * 109.46995 * 59.66169 * 1 2 3 32 31 H 1.09001 * 109.60762 * 190.06373 * 4 2 1 33 32 H 1.08997 * 109.61544 * 310.40357 * 4 2 1 34 33 H 1.08000 * 119.88148 * 359.97438 * 9 8 6 35 34 H 1.07997 * 119.86518 * 180.02562 * 10 9 8 36 35 H 1.08007 * 120.19328 * 180.27645 * 13 12 11 37 36 H 0.96693 * 114.00333 * 179.97438 * 15 14 12 38 37 H 1.08991 * 109.50124 * 240.00917 * 17 16 14 39 38 H 1.08998 * 109.49642 * 119.98344 * 17 16 14 40 39 H 1.08995 * 109.60881 * 64.51493 * 18 5 4 41 40 H 1.08995 * 109.61134 * 185.03341 * 18 5 4 42 41 H 1.08998 * 109.60454 * 169.16594 * 19 18 5 43 42 H 1.08994 * 109.60742 * 289.67950 * 19 18 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 1 1.8958 1.0268 0.0000 4 6 2.0447 -0.7298 1.2469 5 7 1.7606 -2.1644 1.1022 6 6 1.0605 -2.8237 2.0465 7 8 0.7316 -2.2534 3.0682 8 6 0.6927 -4.2407 1.8396 9 6 0.3917 -4.7071 0.5574 10 6 0.0475 -6.0298 0.3618 11 6 -0.0014 -6.9021 1.4318 12 6 0.2978 -6.4450 2.7164 13 6 0.6501 -5.1178 2.9222 14 8 0.3564 -7.6707 5.0890 15 8 -0.2353 -8.7860 2.8888 16 6 -0.3365 -8.3669 1.5291 17 6 2.2539 -2.8674 -0.0904 18 6 1.7391 -2.1376 -1.3374 19 7 2.0233 -0.7029 -1.1926 20 6 2.7234 -0.0436 -2.1370 21 8 2.9985 1.1305 -1.9810 22 6 3.1557 -0.7463 -3.3597 23 7 2.5538 -1.8231 -3.8059 24 16 3.2660 -2.2972 -5.1126 25 7 4.4491 -1.0870 -5.1676 26 6 4.2393 -0.3205 -4.1271 27 8 4.9931 0.7688 -3.8286 28 1 -0.3633 0.5085 0.8930 29 1 -0.3632 -1.0277 -0.0061 30 1 -0.3633 0.5191 -0.8870 31 1 3.1198 -0.5776 1.3421 32 1 1.5406 -0.3419 2.1321 33 1 0.4276 -4.0304 -0.2835 34 1 -0.1836 -6.3840 -0.6319 35 1 0.8857 -4.7662 3.9159 36 1 0.2135 -8.5298 5.5090 37 1 -1.3531 -8.5318 1.1723 38 1 0.3604 -8.9411 0.9186 39 1 3.3438 -2.8673 -0.0904 40 1 1.8856 -3.8932 -0.0889 41 1 2.2456 -2.5233 -2.2221 42 1 0.6641 -2.2898 -1.4326 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=WATER REAL300033262104.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:32:19 Heat of formation + Delta-G solvation = 61.758000 kcal Electronic energy + Delta-G solvation = -34509.878885 eV Core-core repulsion = 29625.193201 eV Total energy + Delta-G solvation = -4884.685684 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 = 20.98 seconds Orbital eigenvalues (eV) -42.47173 -41.50564 -40.39489 -39.53109 -38.30063 -36.78222 -35.56092 -34.86856 -33.79680 -32.99648 -32.27019 -32.00969 -31.68009 -30.01582 -28.49982 -27.32480 -26.68371 -24.89645 -24.04913 -23.78232 -22.98427 -21.72255 -20.84665 -19.72197 -19.54311 -18.65668 -18.02247 -17.79188 -17.48830 -17.38043 -16.94277 -16.50775 -16.31785 -16.07079 -15.77047 -15.64571 -15.42144 -15.35787 -15.18525 -14.97937 -14.88883 -14.42977 -14.34413 -14.11748 -14.00236 -13.97140 -13.54751 -13.31370 -13.12791 -12.93121 -12.73024 -12.49929 -12.38671 -12.12257 -12.00357 -11.54964 -11.32406 -11.06184 -10.95775 -10.81399 -10.71571 -10.47286 -10.38598 -10.03704 -9.87962 -9.49179 -9.40880 -8.51029 -6.64950 -2.96487 -1.00890 -0.63831 -0.39305 0.78850 1.16813 1.35259 1.40333 1.58595 1.89092 2.01552 2.47615 2.60170 2.66351 2.93572 3.19178 3.29931 3.45626 3.64890 3.67411 3.81636 3.95346 4.00624 4.07213 4.16772 4.18607 4.19977 4.27373 4.30312 4.31526 4.35892 4.45519 4.56242 4.58968 4.66126 4.71877 4.75530 4.89316 4.93057 4.99642 5.00598 5.15646 5.23002 5.59173 5.97688 6.16230 6.43157 6.69034 7.13194 7.18026 7.20842 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012296 B = 0.002772 C = 0.002380 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2276.577044 B =10099.502209 C =11760.072834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.123 3.877 3 H 0.088 0.912 4 C 0.111 3.889 5 N -0.588 5.588 6 C 0.563 3.437 7 O -0.558 6.558 8 C -0.070 4.070 9 C -0.074 4.074 10 C -0.006 4.006 11 C -0.080 4.080 12 C 0.278 3.722 13 C -0.089 4.089 14 O -1.008 7.008 15 O -0.410 6.410 16 C 0.078 3.922 17 C 0.062 3.938 18 C 0.072 3.928 19 N -0.592 5.592 20 C 0.605 3.395 21 O -0.561 6.561 22 C -0.081 4.081 23 N -0.451 5.451 24 S 0.517 5.483 25 N -0.646 5.646 26 C 0.354 3.646 27 O -0.741 6.741 28 H 0.079 0.921 29 H 0.075 0.925 30 H 0.054 0.946 31 H 0.070 0.930 32 H 0.111 0.889 33 H 0.208 0.792 34 H 0.258 0.742 35 H 0.147 0.853 36 H 0.277 0.723 37 H 0.246 0.754 38 H 0.248 0.752 39 H 0.075 0.925 40 H 0.156 0.844 41 H 0.131 0.869 42 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.331 -17.320 -3.391 24.045 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 C -0.203 4.203 2 C 0.020 3.980 3 H 0.106 0.894 4 C -0.012 4.012 5 N -0.320 5.320 6 C 0.351 3.649 7 O -0.436 6.436 8 C -0.073 4.073 9 C -0.091 4.091 10 C -0.022 4.022 11 C -0.081 4.081 12 C 0.266 3.734 13 C -0.108 4.108 14 O -0.825 6.825 15 O -0.352 6.352 16 C -0.004 4.004 17 C -0.060 4.060 18 C -0.052 4.052 19 N -0.326 5.326 20 C 0.390 3.610 21 O -0.438 6.438 22 C -0.269 4.269 23 N -0.300 5.300 24 S 0.559 5.441 25 N -0.519 5.519 26 C 0.139 3.861 27 O -0.654 6.654 28 H 0.098 0.902 29 H 0.094 0.906 30 H 0.073 0.927 31 H 0.088 0.912 32 H 0.129 0.871 33 H 0.225 0.775 34 H 0.274 0.726 35 H 0.165 0.835 36 H 0.105 0.895 37 H 0.259 0.741 38 H 0.261 0.739 39 H 0.093 0.907 40 H 0.173 0.827 41 H 0.148 0.852 42 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges -16.163 -16.799 -3.858 23.629 hybrid contribution 0.927 1.084 2.977 3.302 sum -15.235 -15.715 -0.880 21.906 Atomic orbital electron populations 1.21982 0.92043 1.03429 1.02831 1.21638 0.96244 0.97093 0.83056 0.89359 1.22014 1.01410 0.79343 0.98428 1.47886 1.52571 1.09828 1.21672 1.18125 0.78130 0.85833 0.82815 1.90872 1.55465 1.69194 1.28100 1.19656 1.04142 0.91667 0.91868 1.22624 0.92780 0.98293 0.95448 1.21780 0.93227 0.88678 0.98544 1.23119 0.98663 1.02149 0.84209 1.29289 1.08602 0.73483 0.61987 1.21428 0.98036 0.88969 1.02335 1.93458 1.96767 1.30822 1.61422 1.95404 1.33249 1.82893 1.23607 1.23199 1.00151 0.86769 0.90302 1.23259 1.01201 0.98947 0.82551 1.23057 1.04125 0.78436 0.99599 1.47870 1.53547 1.11129 1.20066 1.17150 0.77003 0.85132 0.81729 1.90763 1.56378 1.17917 1.78710 1.22286 1.02212 0.98440 1.03932 1.72096 1.29669 1.13242 1.15025 1.81062 1.15001 1.30782 1.17296 1.77075 1.29434 1.15933 1.29450 1.21149 0.89089 0.89863 0.86036 1.93858 1.59745 1.29830 1.82005 0.90203 0.90572 0.92720 0.91184 0.87107 0.77518 0.72607 0.83520 0.89454 0.74136 0.73938 0.90663 0.82695 0.85183 0.87049 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 238. 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 C -0.14 -2.56 9.14 71.98 0.66 -1.91 16 2 C 0.12 2.95 3.23 45.03 0.15 3.10 16 3 H 0.09 2.65 7.00 -2.38 -0.02 2.63 16 4 C 0.11 2.29 5.95 86.42 0.51 2.81 16 5 N -0.59 -9.14 2.61 -821.42 -2.14 -11.28 16 6 C 0.56 9.56 7.40 86.79 0.64 10.20 16 7 O -0.56 -14.59 16.24 -3.86 -0.06 -14.66 16 8 C -0.07 -0.68 5.44 -20.09 -0.11 -0.79 16 9 C -0.07 0.19 7.39 22.59 0.17 0.35 16 10 C -0.01 0.06 10.02 22.21 0.22 0.28 16 11 C -0.08 -0.03 6.31 -19.60 -0.12 -0.15 16 12 C 0.28 4.81 10.26 22.74 0.23 5.04 16 13 C -0.09 -1.53 9.65 22.70 0.22 -1.31 16 14 O -1.01 -55.66 18.54 -128.57 -2.38 -58.04 16 15 O -0.41 -9.72 15.05 -128.57 -1.93 -11.66 16 16 C 0.08 -0.06 7.74 71.20 0.55 0.50 16 17 C 0.06 0.67 5.70 86.42 0.49 1.16 16 18 C 0.07 1.13 5.46 86.42 0.47 1.60 16 19 N -0.59 -16.46 2.67 -797.90 -2.13 -18.59 16 20 C 0.61 25.94 7.60 86.69 0.66 26.60 16 21 O -0.56 -30.05 15.45 10.43 0.16 -29.89 16 22 C -0.08 -3.65 6.26 41.97 0.26 -3.39 16 23 N -0.45 -14.71 7.90 -77.89 -0.62 -15.32 16 24 S 0.52 16.81 24.20 -56.49 -1.37 15.44 16 25 N -0.65 -33.01 12.18 -177.23 -2.16 -35.17 16 26 C 0.35 20.54 8.16 85.12 0.69 21.23 16 27 O -0.74 -53.58 17.90 -76.75 -1.37 -54.95 16 28 H 0.08 1.28 8.14 -2.39 -0.02 1.26 16 29 H 0.08 1.00 6.99 -2.39 -0.02 0.98 16 30 H 0.05 1.10 8.14 -2.38 -0.02 1.08 16 31 H 0.07 1.62 8.14 -2.39 -0.02 1.60 16 32 H 0.11 2.27 7.00 -2.39 -0.02 2.25 16 33 H 0.21 -1.47 4.87 -2.91 -0.01 -1.48 16 34 H 0.26 -5.71 8.06 -2.91 -0.02 -5.74 16 35 H 0.15 3.61 8.00 -2.91 -0.02 3.59 16 36 H 0.28 14.88 9.30 -74.06 -0.69 14.20 16 37 H 0.25 -2.72 8.14 -2.39 -0.02 -2.74 16 38 H 0.25 -2.74 8.14 -2.39 -0.02 -2.76 16 39 H 0.07 1.08 8.14 -2.39 -0.02 1.06 16 40 H 0.16 0.11 3.52 -2.40 -0.01 0.10 16 41 H 0.13 2.47 4.27 -12.44 -0.05 2.42 16 42 H 0.11 0.90 6.70 -2.39 -0.02 0.88 16 Total: -1.00 -140.17 363.01 -9.30 -149.47 By element: Atomic # 1 Polarization: 20.33 SS G_CDS: -0.99 Total: 19.33 kcal Atomic # 6 Polarization: 59.62 SS G_CDS: 5.70 Total: 65.32 kcal Atomic # 7 Polarization: -73.32 SS G_CDS: -7.04 Total: -80.37 kcal Atomic # 8 Polarization: -163.60 SS G_CDS: -5.59 Total: -169.20 kcal Atomic # 16 Polarization: 16.81 SS G_CDS: -1.37 Total: 15.44 kcal Total: -140.17 -9.30 -149.47 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. REAL300033262104.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 211.223 kcal (2) G-P(sol) polarization free energy of solvation -140.167 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 71.057 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.299 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.465 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.758 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.98 seconds