Wall clock time and date at job start Fri Jan 17 2020 01:13:32 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= 0 * 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 1.22286 * 1 3 3 O 1.22284 * 120.00415 * 2 1 4 4 C 1.47562 * 119.99928 * 179.97438 * 2 1 3 5 5 C 1.39753 * 120.10013 * 0.02562 * 4 2 1 6 6 C 1.38025 * 120.08278 * 180.02562 * 5 4 2 7 7 C 1.38134 * 120.28836 * 359.97438 * 6 5 4 8 8 C 1.39476 * 120.20302 * 359.97438 * 7 6 5 9 9 C 1.48410 * 120.04427 * 179.97438 * 8 7 6 10 10 C 1.39310 * 120.11747 * 123.75505 * 9 8 7 11 11 C 1.38041 * 119.87806 * 180.27635 * 10 9 8 12 12 C 1.38304 * 120.11945 * 359.74491 * 11 10 9 13 13 C 1.38344 * 120.23894 * 359.97201 * 12 11 10 14 14 C 1.37993 * 120.12532 * 0.02562 * 13 12 11 15 15 C 1.50692 * 120.06655 * 180.02562 * 14 13 12 16 16 N 1.46901 * 109.47113 * 6.17311 * 15 14 13 17 17 H 1.00899 * 109.47090 * 55.11196 * 16 15 14 18 18 H 1.00907 * 109.47074 * 295.11441 * 16 15 14 19 19 C 1.46898 * 109.47712 * 175.11886 * 16 15 14 20 20 C 1.50696 * 109.47306 * 180.02562 * 19 16 15 21 21 C 1.37961 * 120.05949 * 259.99543 * 20 19 16 22 22 C 1.38393 * 120.11721 * 180.02562 * 21 20 19 23 23 C 1.38343 * 120.24858 * 359.97438 * 22 21 20 24 24 C 1.38000 * 120.12359 * 359.97438 * 23 22 21 25 25 C 1.39370 * 119.87233 * 0.30170 * 24 23 22 26 Xx 1.56999 * 120.11962 * 179.72314 * 25 24 23 27 26 O 1.42004 * 119.99994 * 359.97438 * 26 25 24 28 27 O 1.41999 * 120.00272 * 180.02562 * 26 25 24 29 28 C 1.39030 * 119.91160 * 0.25779 * 8 7 6 30 29 H 1.08001 * 119.95927 * 359.97438 * 5 4 2 31 30 H 1.08003 * 119.85195 * 179.97438 * 6 5 4 32 31 H 1.08004 * 119.90032 * 180.02562 * 7 6 5 33 32 H 1.08004 * 120.06252 * 0.02562 * 10 9 8 34 33 H 1.08001 * 119.94390 * 179.76521 * 11 10 9 35 34 H 1.07993 * 119.88029 * 180.02562 * 12 11 10 36 35 H 1.08004 * 119.93821 * 180.02562 * 13 12 11 37 36 H 1.09001 * 109.47771 * 246.17475 * 15 14 13 38 37 H 1.09000 * 109.47533 * 126.16937 * 15 14 13 39 38 H 1.08998 * 109.47046 * 59.99689 * 19 16 15 40 39 H 1.09007 * 109.46529 * 299.99840 * 19 16 15 41 40 H 1.07992 * 119.93572 * 0.02562 * 21 20 19 42 41 H 1.08004 * 119.87366 * 179.97438 * 22 21 20 43 42 H 1.08007 * 119.93819 * 180.02562 * 23 22 21 44 43 H 1.07994 * 120.06013 * 180.02562 * 24 23 22 45 44 H 0.96699 * 114.00087 * 179.97438 * 27 26 25 46 45 H 0.96703 * 113.99884 * 179.97438 * 28 26 25 47 46 H 1.07996 * 120.14447 * 179.74585 * 29 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9607 -1.2779 0.0006 5 6 1.2640 -2.4894 0.0006 6 6 1.9545 -3.6846 0.0016 7 6 3.3358 -3.6911 0.0022 8 6 4.0432 -2.4891 0.0011 9 6 5.5272 -2.5002 0.0023 10 6 6.2320 -1.8373 -1.0000 11 6 7.6123 -1.8556 -0.9973 12 6 8.2955 -2.5261 0.0009 13 6 7.6006 -3.1812 1.0019 14 6 6.2207 -3.1692 1.0089 15 6 5.4651 -3.8827 2.1002 16 7 6.4124 -4.3816 3.1061 17 1 6.9779 -3.6172 3.4438 18 1 7.0076 -5.0819 2.6895 19 6 5.6699 -4.9739 4.2267 20 6 6.6417 -5.4851 5.2588 21 6 6.9505 -6.8286 5.3116 22 6 7.8424 -7.2995 6.2593 23 6 8.4294 -6.4268 7.1581 24 6 8.1286 -5.0807 7.1137 25 6 7.2267 -4.6019 6.1651 26 8 7.4763 -2.1746 7.0350 27 8 5.9556 -2.5876 5.1465 28 6 3.3561 -1.2804 0.0049 29 1 0.1840 -2.4905 0.0006 30 1 1.4123 -4.6187 0.0021 31 1 3.8697 -4.6299 0.0026 32 1 5.6995 -1.3133 -1.7799 33 1 8.1597 -1.3452 -1.7759 34 1 9.3754 -2.5377 -0.0005 35 1 8.1391 -3.7029 1.7792 36 1 4.9143 -4.7206 1.6728 37 1 4.7665 -3.1908 2.5707 38 1 5.0591 -5.7996 3.8618 39 1 5.0270 -4.2174 4.6768 40 1 6.4955 -7.5141 4.6121 41 1 8.0811 -8.3521 6.2974 42 1 9.1251 -6.7996 7.8954 43 1 8.5877 -4.4004 7.8156 44 1 7.1989 -1.2548 6.9255 45 1 5.8026 -1.6339 5.1928 46 1 3.9001 -0.3474 0.0082 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=0 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 REAL300018588344.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:13:32 Heat of formation + Delta-G solvation = 166.796037 kcal Electronic energy + Delta-G solvation = -31992.982711 eV Core-core repulsion = 27552.315236 eV Total energy + Delta-G solvation = -4440.667475 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 3.06 seconds Orbital eigenvalues (eV) -43.26485 -41.67146 -40.38798 -39.28622 -37.38482 -35.26403 -33.93320 -33.90384 -33.29942 -33.23460 -33.12964 -32.73332 -31.19626 -30.04852 -28.89656 -27.88201 -25.08680 -24.61414 -24.01969 -23.90101 -22.96817 -22.00995 -21.39931 -20.05808 -19.31881 -18.69680 -18.38927 -17.88641 -17.44773 -17.09575 -17.08275 -16.65633 -16.52447 -16.16077 -15.88298 -15.80311 -15.71272 -15.48582 -15.46900 -15.17075 -14.85794 -14.70497 -14.52855 -14.37244 -14.14182 -14.12582 -13.86864 -13.80897 -13.41575 -12.99102 -12.77788 -12.54413 -12.16854 -12.09697 -11.86387 -11.83259 -11.72411 -11.51472 -10.69665 -10.44067 -10.32877 -9.30810 -9.09201 -8.58216 -8.43488 -8.23555 -7.08197 -3.98105 -1.80523 -1.47375 -0.35120 -0.18906 -0.17326 0.72240 0.89455 0.91897 1.28322 1.66422 1.77890 2.01345 2.12805 2.24932 2.32940 2.55230 2.62360 2.66688 2.68389 2.83924 3.02829 3.09082 3.16347 3.22772 3.27135 3.35053 3.48895 3.60269 3.69781 3.78888 3.85484 3.96579 4.00724 4.04922 4.17042 4.38557 4.39561 4.47001 4.75285 4.91705 4.97605 5.08616 5.13951 5.16649 5.22041 5.42613 5.52893 5.58708 5.69846 5.84286 6.02744 6.06568 6.39647 6.54842 9.56129 9.93590 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.515 3.485 3 O -0.681 6.681 4 C -0.123 4.123 5 C -0.072 4.072 6 C -0.134 4.134 7 C -0.126 4.126 8 C -0.103 4.103 9 C 0.010 3.990 10 C -0.090 4.090 11 C -0.097 4.097 12 C -0.109 4.109 13 C -0.137 4.137 14 C -0.130 4.130 15 C 0.051 3.949 16 N -0.500 5.500 17 H 0.435 0.565 18 H 0.417 0.583 19 C 0.043 3.957 20 C -0.140 4.140 21 C -0.059 4.059 22 C -0.105 4.105 23 C -0.044 4.044 24 C -0.109 4.109 25 C 0.310 3.690 26 O -0.584 6.584 27 O -0.718 6.718 28 C -0.060 4.060 29 H 0.132 0.868 30 H 0.121 0.879 31 H 0.111 0.889 32 H 0.139 0.861 33 H 0.134 0.866 34 H 0.131 0.869 35 H 0.109 0.891 36 H 0.141 0.859 37 H 0.147 0.853 38 H 0.144 0.856 39 H 0.174 0.826 40 H 0.175 0.825 41 H 0.167 0.833 42 H 0.175 0.825 43 H 0.181 0.819 44 H 0.357 0.643 45 H 0.351 0.649 46 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.719 -29.027 15.439 42.365 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 -0.593 6.593 2 C 0.349 3.651 3 O -0.597 6.597 4 C -0.125 4.125 5 C -0.090 4.090 6 C -0.152 4.152 7 C -0.144 4.144 8 C -0.103 4.103 9 C 0.009 3.991 10 C -0.108 4.108 11 C -0.115 4.115 12 C -0.127 4.127 13 C -0.155 4.155 14 C -0.130 4.130 15 C -0.071 4.071 16 N 0.006 4.994 17 H 0.273 0.727 18 H 0.248 0.752 19 C -0.078 4.078 20 C -0.141 4.141 21 C -0.077 4.077 22 C -0.123 4.123 23 C -0.062 4.062 24 C -0.127 4.127 25 C 0.297 3.703 26 O -0.413 6.413 27 O -0.551 6.551 28 C -0.079 4.079 29 H 0.150 0.850 30 H 0.139 0.861 31 H 0.129 0.871 32 H 0.157 0.843 33 H 0.152 0.848 34 H 0.149 0.851 35 H 0.127 0.873 36 H 0.159 0.841 37 H 0.165 0.835 38 H 0.162 0.838 39 H 0.191 0.809 40 H 0.192 0.808 41 H 0.184 0.816 42 H 0.192 0.808 43 H 0.198 0.802 44 H 0.195 0.805 45 H 0.190 0.810 46 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 26.492 -30.024 15.533 42.948 hybrid contribution 0.091 1.872 -0.041 1.875 sum 26.583 -28.151 15.492 41.703 Atomic orbital electron populations 1.90769 1.17111 1.90057 1.61389 1.16736 0.86130 0.84689 0.77496 1.90756 1.73861 1.33386 1.61676 1.23042 0.94338 1.00193 0.94925 1.21718 1.01335 0.91341 0.94583 1.21028 0.93797 0.98115 1.02299 1.20889 0.94185 0.95617 1.03681 1.18605 0.90012 0.94236 1.07426 1.18521 0.92565 0.94842 0.93142 1.21568 0.94127 0.97180 0.97960 1.21371 0.94242 0.97469 0.98374 1.21107 1.00361 0.97065 0.94192 1.20488 0.92126 1.02771 1.00133 1.19300 0.93193 1.03654 0.96865 1.22658 0.92065 1.04113 0.88220 1.44416 1.18932 1.19954 1.16049 0.72698 0.75199 1.22618 0.94979 1.05013 0.85219 1.20127 1.02882 0.90723 1.00372 1.21562 0.96705 0.89783 0.99659 1.21892 0.94518 1.02719 0.93162 1.21710 0.98353 0.87464 0.98683 1.21945 0.96628 0.95230 0.98892 1.29082 0.95523 0.49024 0.96692 1.93402 1.66145 1.26861 1.54918 1.93018 1.69637 1.26783 1.65669 1.21560 0.94315 0.96516 0.95478 0.84976 0.86136 0.87125 0.84326 0.84765 0.85142 0.87305 0.84134 0.83535 0.83835 0.80913 0.80787 0.81553 0.80797 0.80191 0.80510 0.80993 0.85174 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 31. 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 -0.68 -17.71 17.24 -20.53 -0.35 -18.06 16 2 C 0.51 11.74 8.01 34.53 0.28 12.01 16 3 O -0.68 -17.50 17.24 -20.53 -0.35 -17.86 16 4 C -0.12 -1.74 5.87 -105.04 -0.62 -2.35 16 5 C -0.07 -0.73 9.59 -39.09 -0.38 -1.10 16 6 C -0.13 -0.52 10.02 -39.70 -0.40 -0.92 16 7 C -0.13 -0.08 8.31 -39.16 -0.33 -0.41 16 8 C -0.10 -0.26 4.82 -104.95 -0.51 -0.77 16 9 C 0.01 -0.01 5.39 -104.89 -0.57 -0.58 16 10 C -0.09 0.04 9.62 -39.26 -0.38 -0.34 16 11 C -0.10 0.28 10.03 -39.63 -0.40 -0.12 16 12 C -0.11 0.60 10.04 -39.52 -0.40 0.21 16 13 C -0.14 1.16 8.96 -39.63 -0.36 0.80 16 14 C -0.13 0.92 5.84 -104.30 -0.61 0.31 16 15 C 0.05 -0.60 4.37 -4.98 -0.02 -0.62 16 16 N -0.50 8.30 1.03 -116.34 -0.12 8.18 16 17 H 0.44 -6.58 6.10 -39.29 -0.24 -6.82 16 18 H 0.42 -8.57 7.74 -39.29 -0.30 -8.88 16 19 C 0.04 -0.69 4.64 -4.98 -0.02 -0.71 16 20 C -0.14 2.10 5.38 -104.29 -0.56 1.54 16 21 C -0.06 0.99 9.66 -39.63 -0.38 0.61 16 22 C -0.11 1.65 10.04 -39.49 -0.40 1.26 16 23 C -0.04 0.63 10.03 -39.63 -0.40 0.24 16 24 C -0.11 1.29 9.75 -39.25 -0.38 0.90 16 25 C 0.31 -3.40 9.76 -38.72 -0.38 -3.78 16 26 O -0.58 1.23 17.25 -57.73 -1.00 0.24 16 27 O -0.72 4.29 12.39 -57.73 -0.72 3.58 16 28 C -0.06 -0.56 9.17 -38.80 -0.36 -0.91 16 29 H 0.13 1.53 7.64 -52.49 -0.40 1.13 16 30 H 0.12 0.11 8.06 -52.48 -0.42 -0.31 16 31 H 0.11 -0.46 6.94 -52.48 -0.36 -0.82 16 32 H 0.14 0.13 8.06 -52.48 -0.42 -0.29 16 33 H 0.13 -0.52 8.06 -52.49 -0.42 -0.94 16 34 H 0.13 -0.94 8.06 -52.49 -0.42 -1.36 16 35 H 0.11 -1.47 6.14 -52.48 -0.32 -1.79 16 36 H 0.14 -1.94 6.38 -51.93 -0.33 -2.27 16 37 H 0.15 -1.36 7.95 -51.93 -0.41 -1.77 16 38 H 0.14 -2.77 8.00 -51.93 -0.42 -3.19 16 39 H 0.17 -2.14 5.72 -51.93 -0.30 -2.44 16 40 H 0.17 -3.44 8.03 -52.49 -0.42 -3.86 16 41 H 0.17 -2.86 8.06 -52.48 -0.42 -3.28 16 42 H 0.17 -2.77 8.06 -52.48 -0.42 -3.19 16 43 H 0.18 -1.92 7.77 -52.49 -0.41 -2.33 16 44 H 0.36 -1.31 8.90 45.56 0.41 -0.90 16 45 H 0.35 -1.66 8.90 45.56 0.41 -1.25 16 46 H 0.13 1.39 7.64 -52.49 -0.40 0.99 16 LS Contribution 386.67 15.07 5.83 5.83 Total: 0.00 -46.11 386.67 -10.30 -56.41 By element: Atomic # 1 Polarization: -37.53 SS G_CDS: -6.04 Total: -43.58 kcal Atomic # 6 Polarization: 12.81 SS G_CDS: -7.55 Total: 5.26 kcal Atomic # 7 Polarization: 8.30 SS G_CDS: -0.12 Total: 8.18 kcal Atomic # 8 Polarization: -29.69 SS G_CDS: -2.42 Total: -32.10 kcal Total LS contribution 5.83 Total: 5.83 kcal Total: -46.11 -10.30 -56.41 kcal The number of atoms in the molecule is 46 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. REAL300018588344.mol2 47 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 223.210 kcal (2) G-P(sol) polarization free energy of solvation -46.111 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.098 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.302 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.414 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.796 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.06 seconds