Wall clock time and date at job start Mon Jan 13 2020 21:58:20 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 1.21924 * 1 3 3 O 1.21923 * 119.99432 * 2 1 4 4 C 1.50703 * 120.00019 * 180.02562 * 2 1 3 5 5 N 1.46492 * 109.47031 * 359.97438 * 4 2 1 6 6 C 1.45755 * 117.94525 * 90.00617 * 5 4 2 7 7 C 1.52915 * 110.49020 * 160.92071 * 6 5 4 8 8 C 1.53353 * 108.67417 * 50.75178 * 7 6 5 9 9 C 1.53069 * 108.42344 * 292.47265 * 8 7 6 10 10 C 1.50700 * 109.39960 * 169.02814 * 9 8 7 11 11 O 1.21286 * 120.00050 * 359.82588 * 10 9 8 12 12 N 1.34771 * 120.00016 * 179.82401 * 10 9 8 13 13 C 1.39678 * 120.00041 * 184.47197 * 12 10 9 14 14 C 1.37844 * 119.64778 * 144.80781 * 13 12 10 15 15 C 1.40285 * 119.56773 * 180.02562 * 14 13 12 16 16 C 1.40769 * 120.97482 * 179.97438 * 15 14 13 17 17 C 1.35720 * 119.99558 * 180.02562 * 16 15 14 18 18 C 1.40471 * 120.84739 * 359.97438 * 17 16 15 19 Xx 1.56992 * 119.72306 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00234 * 179.97438 * 19 18 17 21 20 O 1.42006 * 119.99682 * 359.97438 * 19 18 17 22 21 C 1.38436 * 120.55788 * 0.02562 * 18 17 16 23 22 C 1.40173 * 119.50156 * 359.97438 * 22 18 17 24 23 C 1.40762 * 120.98685 * 179.72897 * 23 22 18 25 24 C 1.35869 * 119.90136 * 179.75191 * 24 23 22 26 25 C 1.33235 * 117.98423 * 270.07592 * 5 4 2 27 26 O 1.21275 * 118.16103 * 2.21591 * 26 5 4 28 27 H 1.08999 * 109.46610 * 239.99491 * 4 2 1 29 28 H 1.09003 * 109.46985 * 120.00273 * 4 2 1 30 29 H 1.09004 * 109.30189 * 40.61165 * 6 5 4 31 30 H 1.08997 * 109.30305 * 281.23555 * 6 5 4 32 31 H 1.09004 * 109.60724 * 290.99708 * 7 6 5 33 32 H 1.08997 * 109.60849 * 170.50850 * 7 6 5 34 33 H 1.08996 * 109.67314 * 172.73152 * 8 7 6 35 34 H 1.09003 * 109.70098 * 52.21780 * 8 7 6 36 35 H 1.09003 * 109.39820 * 288.84835 * 9 8 7 37 36 H 0.96994 * 120.00241 * 4.47298 * 12 10 9 38 37 H 1.08003 * 120.21926 * 359.97438 * 14 13 12 39 38 H 1.08001 * 119.99697 * 359.97438 * 16 15 14 40 39 H 1.08005 * 119.57833 * 179.97438 * 17 16 15 41 40 H 0.96708 * 113.99798 * 180.02562 * 20 19 18 42 41 H 0.96700 * 113.99530 * 180.02562 * 21 19 18 43 42 H 1.08001 * 120.25002 * 179.97438 * 22 18 17 44 43 H 1.07995 * 120.04790 * 0.02562 * 24 23 22 45 44 H 1.08002 * 119.55486 * 180.25865 * 25 24 23 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 6 0.5765 -2.9375 -1.2880 7 6 -0.0077 -4.3414 -1.1265 8 6 -1.0466 -4.3142 0.0011 9 6 -0.3187 -4.0609 1.3236 10 6 -1.3285 -3.7623 2.4016 11 8 -2.5121 -3.7499 2.1372 12 7 -0.9163 -3.5089 3.6595 13 6 -1.8543 -3.3245 4.6779 14 6 -1.5759 -3.7740 5.9509 15 6 -2.5193 -3.5884 6.9724 16 6 -2.2660 -4.0361 8.2827 17 6 -3.1931 -3.8466 9.2557 18 6 -4.4110 -3.2054 8.9750 19 8 -6.6972 -2.3515 9.8437 20 8 -5.1842 -3.4611 11.4341 21 6 -4.6902 -2.7535 7.6966 22 6 -3.7462 -2.9393 6.6772 23 6 -4.0000 -2.4973 5.3651 24 6 -3.0672 -2.6843 4.3950 25 6 0.6138 -2.8930 1.1762 26 8 1.0203 -2.3525 2.1828 27 1 2.5994 -1.3631 0.8893 28 1 2.5995 -1.3624 -0.8906 29 1 1.4239 -2.9766 -1.9726 30 1 -0.1852 -2.2756 -1.6999 31 1 0.7882 -5.0420 -0.8736 32 1 -0.4857 -4.6479 -2.0569 33 1 -1.5655 -5.2717 0.0452 34 1 -1.7656 -3.5153 -0.1808 35 1 0.2524 -4.9479 1.5982 36 1 0.0316 -3.4546 3.8576 37 1 -0.6378 -4.2666 6.1604 38 1 -1.3343 -4.5311 8.5135 39 1 -2.9918 -4.1932 10.2586 40 1 -7.2801 -2.2706 10.6111 41 1 -5.8918 -3.2897 12.0704 42 1 -5.6284 -2.2615 7.4862 43 1 -4.9330 -2.0064 5.1308 44 1 -3.2661 -2.3393 3.3911 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) 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 REAL300009850714.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 21:58:20 Heat of formation + Delta-G solvation = -30.771977 kcal Electronic energy + Delta-G solvation = -33460.076349 eV Core-core repulsion = 28578.159407 eV Total energy + Delta-G solvation = -4881.916942 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.144 amu Computer time = 5.30 seconds Orbital eigenvalues (eV) -41.49880 -40.73825 -39.40920 -37.22497 -36.88397 -36.15863 -34.65800 -33.63468 -33.14126 -32.19473 -32.04635 -31.48617 -30.63762 -30.06480 -28.82663 -26.93230 -25.15912 -24.10810 -23.09458 -22.69235 -22.15957 -21.06656 -19.03757 -18.36491 -18.03748 -17.72250 -17.23240 -16.62141 -16.52325 -16.09844 -15.76906 -15.30942 -15.16896 -14.84526 -14.58455 -14.48158 -14.29633 -14.14672 -14.09037 -13.92506 -13.77330 -13.53732 -13.36127 -13.20028 -13.12717 -13.06847 -12.74266 -12.39974 -12.24363 -11.89309 -11.61532 -11.41943 -11.24088 -11.02891 -10.92565 -10.72409 -10.39580 -10.17256 -10.11639 -10.07149 -9.39619 -9.00549 -8.97405 -8.65918 -8.31731 -7.70479 -7.57995 -6.93844 -5.35736 -2.07118 -0.33294 0.12846 1.25278 1.97786 2.38739 2.66589 3.09829 3.37243 3.48011 3.71829 3.86185 4.04177 4.12472 4.26461 4.39906 4.49183 4.60600 4.67754 4.77074 4.79330 4.94114 5.02585 5.09637 5.12562 5.14929 5.28928 5.35989 5.39696 5.43556 5.55798 5.67034 5.69213 5.76590 5.83950 5.86685 5.89664 6.01393 6.06221 6.24826 6.31293 6.48048 6.49482 6.67224 6.86253 7.12515 7.42920 7.60836 7.81920 7.95256 8.51720 10.47731 10.85065 Molecular weight = 358.14amu Principal moments of inertia in cm(-1) A = 0.017040 B = 0.002251 C = 0.002172 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.759553 B =12437.479543 C =12888.160674 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.485 3.515 3 O -0.700 6.700 4 C 0.038 3.962 5 N -0.557 5.557 6 C 0.109 3.891 7 C -0.132 4.132 8 C -0.105 4.105 9 C -0.121 4.121 10 C 0.544 3.456 11 O -0.511 6.511 12 N -0.660 5.660 13 C 0.195 3.805 14 C -0.147 4.147 15 C -0.029 4.029 16 C -0.056 4.056 17 C -0.114 4.114 18 C 0.317 3.683 19 O -0.682 6.682 20 O -0.684 6.684 21 C -0.077 4.077 22 C -0.039 4.039 23 C -0.076 4.076 24 C -0.095 4.095 25 C 0.523 3.477 26 O -0.557 6.557 27 H 0.086 0.914 28 H 0.074 0.926 29 H 0.073 0.927 30 H 0.075 0.925 31 H 0.070 0.930 32 H 0.089 0.911 33 H 0.080 0.920 34 H 0.088 0.912 35 H 0.129 0.871 36 H 0.427 0.573 37 H 0.145 0.855 38 H 0.170 0.830 39 H 0.171 0.829 40 H 0.331 0.669 41 H 0.330 0.670 42 H 0.177 0.823 43 H 0.146 0.854 44 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.413 -18.450 6.445 19.691 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 -0.600 6.600 2 C 0.320 3.680 3 O -0.616 6.616 4 C -0.087 4.087 5 N -0.286 5.286 6 C -0.014 4.014 7 C -0.170 4.170 8 C -0.143 4.143 9 C -0.145 4.145 10 C 0.331 3.669 11 O -0.386 6.386 12 N -0.307 5.307 13 C 0.099 3.901 14 C -0.168 4.168 15 C -0.030 4.030 16 C -0.074 4.074 17 C -0.131 4.131 18 C 0.308 3.692 19 O -0.512 6.512 20 O -0.513 6.513 21 C -0.095 4.095 22 C -0.040 4.040 23 C -0.094 4.094 24 C -0.115 4.115 25 C 0.308 3.692 26 O -0.438 6.438 27 H 0.104 0.896 28 H 0.093 0.907 29 H 0.092 0.908 30 H 0.093 0.907 31 H 0.089 0.911 32 H 0.107 0.893 33 H 0.099 0.901 34 H 0.106 0.894 35 H 0.146 0.854 36 H 0.268 0.732 37 H 0.163 0.837 38 H 0.187 0.813 39 H 0.188 0.812 40 H 0.165 0.835 41 H 0.164 0.836 42 H 0.194 0.806 43 H 0.164 0.836 44 H 0.174 0.826 Dipole moment (debyes) X Y Z Total from point charges -2.184 -18.012 5.531 18.968 hybrid contribution -0.855 0.130 1.702 1.909 sum -3.039 -17.882 7.233 19.528 Atomic orbital electron populations 1.90623 1.17640 1.90190 1.61550 1.18454 0.86751 0.86166 0.76666 1.90664 1.74129 1.33755 1.63030 1.23040 0.92978 0.90432 1.02212 1.46682 1.43866 1.33146 1.04899 1.21454 1.00265 0.94444 0.85266 1.21907 0.98739 0.96639 0.99714 1.21538 0.97958 1.04131 0.90674 1.21451 0.96630 0.99930 0.96460 1.20151 0.89348 0.74995 0.82402 1.90694 1.17320 1.49391 1.81151 1.43731 1.10876 1.68962 1.07094 1.17961 0.90522 0.93437 0.88190 1.20834 1.00775 1.04066 0.91139 1.18023 0.93503 0.97450 0.94036 1.20965 0.97977 0.99421 0.89042 1.21041 0.88286 1.00203 1.03582 1.28264 0.71534 1.04140 0.65293 1.93503 1.42083 1.85643 1.29935 1.93505 1.39144 1.85266 1.33429 1.21743 1.02150 0.99259 0.86329 1.17629 0.91964 1.02134 0.92228 1.20939 1.00310 0.98593 0.89577 1.21333 0.92387 0.96073 1.01680 1.19007 0.81838 0.84278 0.84050 1.90631 1.57789 1.59711 1.35662 0.89563 0.90732 0.90818 0.90672 0.91106 0.89296 0.90134 0.89374 0.85376 0.73207 0.83713 0.81296 0.81184 0.83478 0.83582 0.80630 0.83578 0.82583 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -23.66 17.32 -20.23 -0.35 -24.01 16 2 C 0.49 15.58 8.11 36.01 0.29 15.87 16 3 O -0.70 -25.02 18.00 -20.23 -0.36 -25.38 16 4 C 0.04 0.90 5.76 -5.20 -0.03 0.87 16 5 N -0.56 -10.98 2.30 -176.38 -0.41 -11.39 16 6 C 0.11 1.65 6.39 -4.49 -0.03 1.62 16 7 C -0.13 -1.37 6.02 -26.59 -0.16 -1.53 16 8 C -0.11 -1.26 4.78 -26.51 -0.13 -1.39 16 9 C -0.12 -1.61 2.79 -93.14 -0.26 -1.87 16 10 C 0.54 7.89 6.89 -10.99 -0.08 7.82 16 11 O -0.51 -8.27 13.19 5.55 0.07 -8.20 16 12 N -0.66 -8.40 4.89 -9.89 -0.05 -8.45 16 13 C 0.20 2.26 6.28 -83.75 -0.53 1.73 16 14 C -0.15 -1.23 9.69 -38.96 -0.38 -1.61 16 15 C -0.03 -0.24 5.74 -106.77 -0.61 -0.85 16 16 C -0.06 -0.33 9.73 -39.53 -0.38 -0.72 16 17 C -0.11 -0.90 9.65 -39.64 -0.38 -1.28 16 18 C 0.32 3.52 9.78 -38.67 -0.38 3.14 16 19 O -0.68 -11.79 17.19 -57.73 -0.99 -12.78 16 20 O -0.68 -11.57 17.20 -57.73 -0.99 -12.56 16 21 C -0.08 -0.74 9.49 -38.78 -0.37 -1.11 16 22 C -0.04 -0.35 5.74 -106.81 -0.61 -0.97 16 23 C -0.08 -0.74 9.74 -39.48 -0.38 -1.12 16 24 C -0.10 -1.17 8.59 -39.76 -0.34 -1.51 16 25 C 0.52 9.74 7.00 -11.92 -0.08 9.66 16 26 O -0.56 -11.92 13.88 5.56 0.08 -11.85 16 27 H 0.09 2.06 7.20 -51.93 -0.37 1.68 16 28 H 0.07 1.55 7.86 -51.93 -0.41 1.14 16 29 H 0.07 0.95 7.92 -51.93 -0.41 0.54 16 30 H 0.08 1.31 8.14 -51.93 -0.42 0.89 16 31 H 0.07 0.61 8.12 -51.93 -0.42 0.19 16 32 H 0.09 0.71 8.14 -51.93 -0.42 0.29 16 33 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 34 H 0.09 1.32 7.72 -51.93 -0.40 0.91 16 35 H 0.13 1.19 8.14 -51.93 -0.42 0.77 16 36 H 0.43 5.08 7.27 -40.82 -0.30 4.79 16 37 H 0.15 0.79 8.06 -52.48 -0.42 0.37 16 38 H 0.17 0.40 8.06 -52.49 -0.42 -0.02 16 39 H 0.17 1.25 7.73 -52.48 -0.41 0.85 16 40 H 0.33 4.76 8.90 45.56 0.41 5.17 16 41 H 0.33 4.67 8.90 45.56 0.41 5.07 16 42 H 0.18 1.62 7.73 -52.49 -0.41 1.21 16 43 H 0.15 1.11 8.06 -52.49 -0.42 0.68 16 44 H 0.16 2.26 6.19 -52.49 -0.32 1.93 16 LS Contribution 378.45 15.07 5.70 5.70 Total: -1.00 -47.61 378.45 -7.74 -55.35 By element: Atomic # 1 Polarization: 32.41 SS G_CDS: -5.60 Total: 26.82 kcal Atomic # 6 Polarization: 31.60 SS G_CDS: -4.84 Total: 26.75 kcal Atomic # 7 Polarization: -19.38 SS G_CDS: -0.45 Total: -19.83 kcal Atomic # 8 Polarization: -92.24 SS G_CDS: -2.55 Total: -94.79 kcal Total LS contribution 5.70 Total: 5.70 kcal Total: -47.61 -7.74 -55.35 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. REAL300009850714.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 24.576 kcal (2) G-P(sol) polarization free energy of solvation -47.607 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.031 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.741 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.348 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.772 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.30 seconds