Wall clock time and date at job start Mon Jan 13 2020 22:03:21 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 1.21921 * 1 3 3 O 1.21931 * 119.99811 * 2 1 4 4 C 1.50698 * 120.00186 * 179.97438 * 2 1 3 5 5 C 1.52994 * 109.47148 * 0.02562 * 4 2 1 6 6 C 1.52995 * 109.47425 * 180.02562 * 5 4 2 7 7 C 1.54379 * 109.83438 * 185.00143 * 6 5 4 8 8 C 1.55311 * 102.25420 * 219.12745 * 7 6 5 9 9 C 1.50692 * 111.12400 * 152.05139 * 8 7 6 10 10 O 1.21284 * 120.00341 * 0.02562 * 9 8 7 11 11 N 1.34777 * 120.00246 * 180.02562 * 9 8 7 12 12 C 1.47600 * 118.63946 * 359.97438 * 11 9 8 13 13 C 1.53948 * 112.14523 * 222.12887 * 12 11 9 14 14 C 1.50882 * 110.09173 * 40.56369 * 13 12 11 15 15 C 1.52567 * 109.36267 * 268.11847 * 14 13 12 16 Xx 1.57005 * 108.50963 * 206.26375 * 15 14 13 17 16 O 1.42005 * 119.99614 * 149.99942 * 16 15 14 18 17 O 1.41999 * 120.00126 * 329.99584 * 16 15 14 19 18 C 1.47085 * 114.32647 * 85.01175 * 15 14 13 20 19 C 1.44576 * 118.64716 * 179.97438 * 11 9 8 21 20 C 1.54950 * 100.93743 * 34.13254 * 8 7 6 22 21 O 1.43238 * 109.83236 * 66.86473 * 6 5 4 23 22 H 1.09006 * 109.46915 * 240.00129 * 4 2 1 24 23 H 1.08997 * 109.47208 * 120.00403 * 4 2 1 25 24 H 1.09006 * 109.47227 * 60.00174 * 5 4 2 26 25 H 1.08997 * 109.47275 * 300.00215 * 5 4 2 27 26 H 1.09006 * 109.89750 * 305.93201 * 6 5 4 28 27 H 1.09005 * 110.84709 * 100.94123 * 7 6 5 29 28 H 1.09000 * 111.02175 * 337.40066 * 7 6 5 30 29 H 1.08992 * 111.12385 * 276.17168 * 8 7 6 31 30 H 1.09010 * 108.94842 * 101.44285 * 12 11 9 32 31 H 1.09003 * 108.88178 * 342.76927 * 12 11 9 33 32 H 1.09000 * 109.36998 * 280.38004 * 13 12 11 34 33 H 1.08996 * 109.37132 * 160.75281 * 13 12 11 35 34 H 1.09004 * 109.48887 * 148.14990 * 14 13 12 36 35 H 1.09000 * 109.50861 * 28.09899 * 14 13 12 37 36 H 1.08996 * 108.50949 * 323.90873 * 15 14 13 38 37 H 0.96705 * 113.99700 * 179.97438 * 17 16 15 39 38 H 0.96692 * 114.00189 * 0.02562 * 18 16 15 40 39 H 1.08995 * 109.33205 * 57.45696 * 19 15 14 41 40 H 1.08999 * 109.32957 * 176.93503 * 19 15 14 42 41 H 1.09002 * 109.45094 * 209.31185 * 20 11 9 43 42 H 1.08999 * 109.45141 * 329.23103 * 20 11 9 44 43 H 1.08997 * 110.30961 * 82.47354 * 21 8 7 45 44 H 1.08996 * 110.30463 * 204.64032 * 21 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9786 -2.4680 0.0005 6 6 1.7435 -3.7930 0.0017 7 6 0.7527 -4.9700 -0.1250 8 6 1.3664 -6.0227 0.8379 9 6 0.3027 -6.9304 1.3995 10 8 -0.8568 -6.7772 1.0783 11 7 0.6397 -7.9125 2.2587 12 6 2.0596 -8.0725 2.6287 13 6 2.4874 -9.5509 2.6631 14 6 1.8722 -10.2956 1.5040 15 6 0.5399 -10.8981 1.9398 16 8 -0.5051 -13.2405 1.5766 17 8 0.7359 -12.2146 -0.2827 18 6 -0.6034 -9.9784 1.8374 19 6 -0.4044 -8.7659 2.7800 20 6 1.9563 -5.1056 1.9387 21 8 2.4441 -3.9485 1.2414 22 1 2.5994 -1.3624 0.8907 23 1 2.5994 -1.3632 -0.8893 24 1 0.3522 -2.4105 -0.8898 25 1 0.3516 -2.4101 0.8901 26 1 2.4505 -3.8139 -0.8277 27 1 0.7274 -5.3475 -1.1473 28 1 -0.2449 -4.6785 0.2038 29 1 2.1493 -6.5978 0.3436 30 1 2.2202 -7.6345 3.6140 31 1 2.6754 -7.5427 1.9018 32 1 2.1561 -10.0014 3.5988 33 1 3.5735 -9.6146 2.5980 34 1 2.5447 -11.0921 1.1854 35 1 1.7062 -9.6068 0.6757 36 1 0.6292 -11.2217 2.9768 37 1 -0.6335 -13.9698 0.9548 38 1 1.2367 -11.4324 -0.5517 39 1 -0.6918 -9.6257 0.8098 40 1 -1.5163 -10.5053 2.1150 41 1 -0.1227 -9.1197 3.7718 42 1 -1.3346 -8.2017 2.8471 43 1 1.1805 -4.8201 2.6491 44 1 2.7743 -5.6101 2.4531 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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. 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 REAL300009850729.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:03:21 Heat of formation + Delta-G solvation = -140.326741 kcal Electronic energy + Delta-G solvation = -27861.691407 eV Core-core repulsion = 23626.957470 eV Total energy + Delta-G solvation = -4234.733937 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -41.54192 -39.52600 -38.22753 -36.91071 -34.90046 -33.99459 -32.75100 -32.30843 -31.92117 -31.81905 -31.61045 -28.48711 -27.74861 -26.22959 -24.19764 -23.43543 -21.93941 -21.50030 -20.62565 -19.39942 -17.97734 -17.45705 -17.36951 -16.96904 -16.25646 -15.79720 -15.56564 -15.25162 -14.80755 -14.48952 -14.45613 -14.31746 -13.97428 -13.85276 -13.81020 -13.55983 -13.51519 -13.45861 -12.95606 -12.70551 -12.53879 -12.34524 -12.21451 -12.04305 -11.99243 -11.77711 -11.39344 -11.35601 -11.00069 -10.35094 -10.25940 -10.20994 -9.94381 -9.86002 -9.66546 -9.40011 -8.79620 -7.50340 -7.39971 -6.90062 -5.49112 -1.59626 1.94881 2.03790 3.05821 3.34140 3.53949 3.56898 3.67607 3.76356 3.88631 3.98423 4.05942 4.17030 4.37087 4.45047 4.53983 4.61103 4.69778 4.77331 4.87896 4.90406 4.93016 5.03175 5.04698 5.16087 5.19906 5.31683 5.49780 5.62323 5.65018 5.80274 5.83527 6.08093 6.30162 6.41565 6.52397 6.72631 7.05726 7.13391 7.22957 7.30560 7.32088 7.47279 7.63914 10.69283 11.07567 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.030730 B = 0.003044 C = 0.002981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 910.943497 B = 9196.792484 C = 9389.906445 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.488 3.512 3 O -0.709 6.709 4 C -0.179 4.179 5 C -0.102 4.102 6 C 0.078 3.922 7 C -0.131 4.131 8 C -0.153 4.153 9 C 0.528 3.472 10 O -0.510 6.510 11 N -0.622 5.622 12 C 0.091 3.909 13 C -0.128 4.128 14 C -0.171 4.171 15 C 0.336 3.664 16 O -0.654 6.654 17 O -0.720 6.720 18 C -0.204 4.204 19 C 0.146 3.854 20 C 0.066 3.934 21 O -0.365 6.365 22 H 0.062 0.938 23 H 0.054 0.946 24 H 0.071 0.929 25 H 0.065 0.935 26 H 0.081 0.919 27 H 0.086 0.914 28 H 0.096 0.904 29 H 0.114 0.886 30 H 0.086 0.914 31 H 0.101 0.899 32 H 0.082 0.918 33 H 0.115 0.885 34 H 0.124 0.876 35 H 0.103 0.897 36 H 0.136 0.864 37 H 0.341 0.659 38 H 0.298 0.702 39 H 0.110 0.890 40 H 0.124 0.876 41 H 0.095 0.905 42 H 0.126 0.874 43 H 0.063 0.937 44 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.515 -26.740 10.339 29.195 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 -0.618 6.618 2 C 0.324 3.676 3 O -0.626 6.626 4 C -0.219 4.219 5 C -0.139 4.139 6 C 0.021 3.979 7 C -0.169 4.169 8 C -0.174 4.174 9 C 0.316 3.684 10 O -0.384 6.384 11 N -0.357 5.357 12 C -0.031 4.031 13 C -0.166 4.166 14 C -0.207 4.207 15 C 0.309 3.691 16 O -0.486 6.486 17 O -0.543 6.543 18 C -0.242 4.242 19 C 0.022 3.978 20 C -0.012 4.012 21 O -0.284 6.284 22 H 0.081 0.919 23 H 0.072 0.928 24 H 0.090 0.910 25 H 0.083 0.917 26 H 0.099 0.901 27 H 0.104 0.896 28 H 0.114 0.886 29 H 0.132 0.868 30 H 0.104 0.896 31 H 0.119 0.881 32 H 0.101 0.899 33 H 0.133 0.867 34 H 0.142 0.858 35 H 0.121 0.879 36 H 0.153 0.847 37 H 0.176 0.824 38 H 0.128 0.872 39 H 0.128 0.872 40 H 0.142 0.858 41 H 0.113 0.887 42 H 0.143 0.857 43 H 0.081 0.919 44 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 4.536 -26.208 10.922 28.753 hybrid contribution 0.189 -1.207 -1.016 1.589 sum 4.725 -27.415 9.906 29.530 Atomic orbital electron populations 1.90590 1.18135 1.90751 1.62288 1.18354 0.86413 0.86597 0.76222 1.90607 1.74215 1.34945 1.62838 1.22507 0.99288 0.99266 1.00789 1.21600 0.97786 0.91529 1.03016 1.23077 0.93043 0.95639 0.86134 1.23160 1.01136 0.93058 0.99580 1.23132 0.97828 0.97131 0.99325 1.20553 0.90018 0.80100 0.77753 1.90778 1.20064 1.70018 1.57504 1.47976 1.07711 1.32858 1.47173 1.22408 0.80695 0.96561 1.03447 1.21786 1.03186 0.94221 0.97361 1.22339 0.95098 1.01492 1.01807 1.30522 0.94653 0.62520 0.81416 1.93357 1.79821 1.39412 1.36013 1.94086 1.76558 1.37050 1.46605 1.22539 1.00189 0.95520 1.05983 1.21338 0.94651 0.87516 0.94338 1.23314 0.98479 0.85924 0.93478 1.88529 1.60873 1.45196 1.33850 0.91931 0.92777 0.91026 0.91657 0.90137 0.89581 0.88562 0.86826 0.89593 0.88099 0.89915 0.86720 0.85756 0.87879 0.84672 0.82419 0.87155 0.87163 0.85791 0.88705 0.85665 0.91914 0.89439 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -25.59 16.88 -20.23 -0.34 -25.93 16 2 C 0.49 16.71 8.05 36.00 0.29 17.00 16 3 O -0.71 -26.75 18.00 -20.23 -0.36 -27.12 16 4 C -0.18 -4.65 5.69 -27.89 -0.16 -4.81 16 5 C -0.10 -2.18 4.07 -26.74 -0.11 -2.29 16 6 C 0.08 1.21 3.51 -26.01 -0.09 1.12 16 7 C -0.13 -1.62 5.70 -24.78 -0.14 -1.76 16 8 C -0.15 -1.28 2.41 -89.52 -0.22 -1.49 16 9 C 0.53 4.25 6.99 -10.99 -0.08 4.17 16 10 O -0.51 -6.24 15.14 5.55 0.08 -6.16 16 11 N -0.62 -2.28 2.24 -172.54 -0.39 -2.67 16 12 C 0.09 0.06 4.94 -2.95 -0.01 0.04 16 13 C -0.13 0.13 5.71 -27.30 -0.16 -0.02 16 14 C -0.17 -0.31 3.85 -28.02 -0.11 -0.41 16 15 C 0.34 1.43 4.82 -29.79 -0.14 1.29 16 16 O -0.65 -10.20 17.78 -57.73 -1.03 -11.22 16 17 O -0.72 -11.67 17.50 -57.73 -1.01 -12.68 16 18 C -0.20 -0.85 5.74 -28.59 -0.16 -1.02 16 19 C 0.15 0.38 5.38 -4.09 -0.02 0.36 16 20 C 0.07 0.63 6.57 38.19 0.25 0.88 16 21 O -0.37 -5.50 10.65 -35.23 -0.38 -5.88 16 22 H 0.06 1.58 7.90 -51.93 -0.41 1.17 16 23 H 0.05 1.31 8.14 -51.93 -0.42 0.88 16 24 H 0.07 1.58 8.10 -51.93 -0.42 1.16 16 25 H 0.06 1.50 8.10 -51.93 -0.42 1.08 16 26 H 0.08 1.17 8.14 -51.93 -0.42 0.74 16 27 H 0.09 0.94 8.14 -51.93 -0.42 0.51 16 28 H 0.10 1.40 7.06 -51.93 -0.37 1.04 16 29 H 0.11 0.63 7.22 -51.93 -0.38 0.26 16 30 H 0.09 -0.03 8.14 -51.92 -0.42 -0.46 16 31 H 0.10 0.06 4.96 -51.93 -0.26 -0.19 16 32 H 0.08 -0.20 7.32 -51.93 -0.38 -0.58 16 33 H 0.11 -0.26 8.14 -51.93 -0.42 -0.69 16 34 H 0.12 0.31 7.76 -51.93 -0.40 -0.10 16 35 H 0.10 0.25 7.36 -51.93 -0.38 -0.14 16 36 H 0.14 0.17 7.35 -51.93 -0.38 -0.21 16 37 H 0.34 5.08 9.20 45.56 0.42 5.50 16 38 H 0.30 3.58 7.46 45.56 0.34 3.92 16 39 H 0.11 0.72 8.14 -51.93 -0.42 0.30 16 40 H 0.12 0.56 8.14 -51.93 -0.42 0.14 16 41 H 0.09 -0.06 8.06 -51.93 -0.42 -0.48 16 42 H 0.13 0.53 7.30 -51.93 -0.38 0.15 16 43 H 0.06 0.66 8.02 -51.93 -0.42 0.24 16 44 H 0.09 0.51 6.74 -51.93 -0.35 0.16 16 LS Contribution 348.55 15.07 5.25 5.25 Total: -1.00 -52.37 348.55 -6.59 -58.96 By element: Atomic # 1 Polarization: 21.96 SS G_CDS: -7.56 Total: 14.40 kcal Atomic # 6 Polarization: 13.91 SS G_CDS: -0.86 Total: 13.05 kcal Atomic # 7 Polarization: -2.28 SS G_CDS: -0.39 Total: -2.67 kcal Atomic # 8 Polarization: -85.96 SS G_CDS: -3.03 Total: -88.99 kcal Total LS contribution 5.25 Total: 5.25 kcal Total: -52.37 -6.59 -58.96 kcal The number of atoms in the molecule is 44 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. REAL300009850729.mol2 45 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 -81.370 kcal (2) G-P(sol) polarization free energy of solvation -52.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -133.737 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.590 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.957 kcal (6) G-S(sol) free energy of system = (1) + (5) -140.327 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds