Wall clock time and date at job start Mon Jan 13 2020 22:17:37 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 1.21922 * 1 3 3 O 1.21922 * 120.00000 * 2 1 4 4 C 1.50704 * 119.99666 * 180.02562 * 2 1 3 5 5 C 1.50699 * 109.63157 * 359.97438 * 4 2 1 6 6 O 1.21278 * 119.99694 * 249.79819 * 5 4 2 7 7 N 1.34773 * 120.00176 * 69.78849 * 5 4 2 8 8 C 1.46926 * 120.62974 * 353.62764 * 7 5 4 9 9 C 1.53192 * 108.77323 * 233.58302 * 8 7 5 10 10 C 1.53034 * 109.31332 * 305.36453 * 9 8 7 11 11 C 1.53005 * 109.46058 * 181.38927 * 10 9 8 12 Xx 1.57004 * 109.47037 * 175.00037 * 11 10 9 13 12 O 1.41993 * 119.99998 * 359.97438 * 12 11 10 14 13 O 1.41998 * 119.99844 * 179.97438 * 12 11 10 15 14 C 1.53036 * 109.54123 * 61.36605 * 10 9 8 16 15 C 1.46927 * 120.63344 * 173.59873 * 7 5 4 17 16 C 1.50471 * 109.78916 * 120.49051 * 4 2 1 18 17 C 1.54073 * 112.49727 * 213.95169 * 17 4 2 19 18 C 1.54067 * 112.81416 * 318.28238 * 18 17 4 20 19 C 1.50470 * 112.49735 * 318.28168 * 19 18 17 21 20 C 1.54238 * 108.52526 * 94.15518 * 20 19 18 22 21 C 1.45544 * 112.40374 * 280.01471 * 21 20 19 23 22 H 1.08992 * 109.59123 * 113.79406 * 8 7 5 24 23 H 1.09005 * 109.58527 * 353.36667 * 8 7 5 25 24 H 1.09005 * 109.49794 * 185.40868 * 9 8 7 26 25 H 1.09001 * 109.49678 * 65.31916 * 9 8 7 27 26 H 1.09002 * 109.45959 * 301.34456 * 10 9 8 28 27 H 1.08997 * 109.46693 * 294.99499 * 11 10 9 29 28 H 1.08994 * 109.47464 * 54.99544 * 11 10 9 30 29 H 0.96706 * 114.00258 * 179.97438 * 13 12 11 31 30 H 0.96697 * 114.00098 * 180.02562 * 14 12 11 32 31 H 1.08999 * 109.49937 * 58.58505 * 15 10 9 33 32 H 1.09000 * 109.50131 * 178.65483 * 15 10 9 34 33 H 1.08997 * 109.58025 * 6.63001 * 16 7 5 35 34 H 1.08996 * 109.58499 * 246.20949 * 16 7 5 36 35 H 1.09003 * 108.87743 * 334.72522 * 17 4 2 37 36 H 1.08997 * 108.88494 * 93.17641 * 17 4 2 38 37 H 1.09000 * 108.81362 * 197.41773 * 18 17 4 39 38 H 1.09006 * 108.81073 * 79.14315 * 18 17 4 40 39 H 1.09004 * 108.87166 * 197.50073 * 19 18 17 41 40 H 1.09001 * 108.87470 * 79.06151 * 19 18 17 42 41 H 1.08997 * 109.62696 * 334.43792 * 20 19 18 43 42 H 1.09005 * 109.62542 * 213.86163 * 20 19 18 44 43 H 1.08997 * 108.89945 * 159.25835 * 21 20 19 45 44 H 1.09004 * 108.89162 * 40.76182 * 21 20 19 46 45 H 1.09006 * 108.89135 * 301.18223 * 22 21 20 47 46 H 1.08993 * 108.89888 * 182.68804 * 22 21 20 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 1.9727 -1.3052 -0.0006 5 6 0.9965 -2.4533 -0.0005 6 8 0.8805 -3.1504 0.9851 7 7 0.2524 -2.7053 -1.0955 8 6 0.2780 -1.7902 -2.2448 9 6 -1.1596 -1.3828 -2.5826 10 6 -2.0045 -2.6402 -2.7991 11 6 -3.4329 -2.2369 -3.1708 12 8 -3.6557 -4.8022 -3.4539 13 8 -5.6299 -3.4031 -3.8946 14 6 -2.0271 -3.4694 -1.5130 15 6 -0.5994 -3.9005 -1.1630 16 6 2.8495 -1.3867 -1.2207 17 6 2.9796 -2.8247 -1.7582 18 6 3.1532 -3.8679 -0.6378 19 6 4.0907 -3.4015 0.4428 20 6 3.2579 -2.7534 1.5678 21 6 2.8682 -1.3870 1.2526 22 1 0.7264 -2.2924 -3.1019 23 1 0.8595 -0.9034 -1.9928 24 1 -1.1631 -0.7811 -3.4916 25 1 -1.5760 -0.8018 -1.7597 26 1 -1.5732 -3.2330 -3.6058 27 1 -3.8950 -1.7202 -2.3297 28 1 -3.4099 -1.5743 -4.0360 29 1 -4.2473 -5.5318 -3.6840 30 1 -6.0592 -4.2476 -4.0884 31 1 -2.4354 -2.8689 -0.7001 32 1 -2.6485 -4.3527 -1.6605 33 1 -0.5967 -4.4060 -0.1974 34 1 -0.2224 -4.5749 -1.9319 35 1 2.4264 -0.7551 -2.0019 36 1 3.8420 -1.0139 -0.9674 37 1 3.8424 -2.8750 -2.4223 38 1 2.0841 -3.0686 -2.3299 39 1 3.5443 -4.7886 -1.0709 40 1 2.1791 -4.0748 -0.1946 41 1 4.7859 -2.6687 0.0333 42 1 4.6435 -4.2526 0.8405 43 1 3.8463 -2.7499 2.4853 44 1 2.3591 -3.3485 1.7292 45 1 3.7668 -0.7937 1.0836 46 1 2.3264 -0.9697 2.1014 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 REAL300009850772.mol2 47 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 22:17:37 Heat of formation + Delta-G solvation = -60.982090 kcal Electronic energy + Delta-G solvation = -30261.292090 eV Core-core repulsion = 26193.143369 eV Total energy + Delta-G solvation = -4068.148721 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 2.46 seconds Orbital eigenvalues (eV) -41.27863 -38.45354 -37.11641 -36.07230 -34.26403 -32.49060 -31.92790 -31.69419 -31.53103 -30.96548 -30.53877 -28.07560 -25.33467 -24.24912 -23.40171 -22.98831 -21.08797 -20.29614 -19.54324 -19.12774 -18.04204 -16.08555 -15.74689 -15.41255 -15.12891 -14.87288 -14.55815 -14.42012 -14.03346 -13.90589 -13.72619 -13.59834 -13.39815 -13.35366 -13.01224 -12.83329 -12.78111 -12.49217 -12.15648 -11.92963 -11.70826 -11.53285 -11.32385 -11.20563 -11.01091 -10.79607 -10.64085 -10.59658 -10.10476 -9.99402 -9.68774 -9.61668 -9.54441 -9.47468 -8.62043 -8.49668 -8.08025 -7.86747 -7.75328 -7.23912 -4.95626 -1.26632 3.34165 3.47732 3.73532 3.96844 4.12591 4.49739 4.70744 4.98991 5.03378 5.09278 5.16071 5.23627 5.28583 5.30810 5.37190 5.48305 5.61723 5.64472 5.68950 5.72198 5.85034 5.86488 6.02139 6.03777 6.09443 6.12698 6.14248 6.18271 6.23210 6.31112 6.35287 6.51706 6.60329 6.65419 6.70650 6.74047 6.80432 6.91468 6.96537 7.07671 7.30738 7.89194 7.97452 8.06349 8.90994 10.23711 10.64468 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.020615 B = 0.005712 C = 0.005099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.935379 B = 4900.630097 C = 5490.254269 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.512 3.488 3 O -0.680 6.680 4 C -0.148 4.148 5 C 0.579 3.421 6 O -0.552 6.552 7 N -0.606 5.606 8 C 0.119 3.881 9 C -0.116 4.116 10 C -0.141 4.141 11 C 0.392 3.608 12 O -0.711 6.711 13 O -0.749 6.749 14 C -0.135 4.135 15 C 0.115 3.885 16 C -0.094 4.094 17 C -0.130 4.130 18 C -0.140 4.140 19 C -0.109 4.109 20 C -0.163 4.163 21 C -0.068 4.068 22 H 0.063 0.937 23 H 0.118 0.882 24 H 0.083 0.917 25 H 0.106 0.894 26 H 0.118 0.882 27 H 0.141 0.859 28 H 0.138 0.862 29 H 0.322 0.678 30 H 0.322 0.678 31 H 0.073 0.927 32 H 0.107 0.893 33 H 0.093 0.907 34 H 0.062 0.938 35 H 0.063 0.937 36 H 0.067 0.933 37 H 0.054 0.946 38 H 0.067 0.933 39 H 0.048 0.952 40 H 0.082 0.918 41 H 0.056 0.944 42 H 0.051 0.949 43 H 0.043 0.957 44 H 0.121 0.879 45 H 0.057 0.943 46 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.879 -6.152 -6.567 9.193 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 0.345 3.655 3 O -0.595 6.595 4 C -0.154 4.154 5 C 0.373 3.627 6 O -0.433 6.433 7 N -0.339 5.339 8 C -0.004 4.004 9 C -0.154 4.154 10 C -0.159 4.159 11 C 0.350 3.650 12 O -0.541 6.541 13 O -0.579 6.579 14 C -0.173 4.173 15 C -0.008 4.008 16 C -0.132 4.132 17 C -0.168 4.168 18 C -0.177 4.177 19 C -0.146 4.146 20 C -0.199 4.199 21 C -0.106 4.106 22 H 0.081 0.919 23 H 0.136 0.864 24 H 0.102 0.898 25 H 0.124 0.876 26 H 0.136 0.864 27 H 0.159 0.841 28 H 0.156 0.844 29 H 0.156 0.844 30 H 0.155 0.845 31 H 0.091 0.909 32 H 0.126 0.874 33 H 0.112 0.888 34 H 0.081 0.919 35 H 0.082 0.918 36 H 0.085 0.915 37 H 0.073 0.927 38 H 0.085 0.915 39 H 0.066 0.934 40 H 0.100 0.900 41 H 0.075 0.925 42 H 0.070 0.930 43 H 0.062 0.938 44 H 0.139 0.861 45 H 0.076 0.924 46 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 2.450 -4.870 -5.704 7.890 hybrid contribution -0.720 -1.607 -0.544 1.843 sum 1.731 -6.477 -6.248 9.164 Atomic orbital electron populations 1.90642 1.17134 1.89975 1.62226 1.17706 0.86084 0.84969 0.76695 1.90678 1.73958 1.32977 1.61866 1.22095 0.96436 0.99571 0.97276 1.20147 0.79016 0.82929 0.80642 1.90276 1.68112 1.51997 1.32895 1.47896 1.44946 1.24083 1.16978 1.21928 0.94476 0.95643 0.88307 1.22195 0.95765 0.93266 1.04167 1.22570 0.90333 1.00456 1.02550 1.32167 0.80102 0.50658 1.02111 1.93446 1.36604 1.31056 1.93017 1.93452 1.43914 1.25880 1.94641 1.22177 0.98642 1.01866 0.94626 1.21453 0.88931 0.87496 1.02925 1.21289 0.99931 0.95547 0.96409 1.22258 1.01571 0.94901 0.98030 1.21686 1.02071 0.97451 0.96517 1.21231 0.97635 0.99474 0.96306 1.21311 1.02866 0.98879 0.96880 1.19908 0.97821 0.96770 0.96122 0.91913 0.86389 0.89835 0.87579 0.86404 0.84079 0.84364 0.84437 0.84467 0.90852 0.87449 0.88832 0.91944 0.91823 0.91474 0.92743 0.91480 0.93352 0.89964 0.92541 0.93003 0.93828 0.86143 0.92435 0.92785 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -20.08 14.81 -20.23 -0.30 -20.38 16 2 C 0.51 14.39 4.97 36.01 0.18 14.56 16 3 O -0.68 -21.45 17.75 -20.23 -0.36 -21.81 16 4 C -0.15 -3.33 0.43 -157.42 -0.07 -3.40 16 5 C 0.58 12.23 2.64 -10.99 -0.03 12.20 16 6 O -0.55 -12.54 11.25 5.56 0.06 -12.48 16 7 N -0.61 -10.50 1.95 -172.77 -0.34 -10.84 16 8 C 0.12 1.82 3.48 -3.71 -0.01 1.80 16 9 C -0.12 -1.38 5.30 -26.61 -0.14 -1.52 16 10 C -0.14 -1.48 1.86 -90.58 -0.17 -1.65 16 11 C 0.39 3.50 9.01 37.16 0.33 3.83 16 12 O -0.71 -12.17 14.55 -57.73 -0.84 -13.01 16 13 O -0.75 -14.20 17.78 -57.73 -1.03 -15.22 16 14 C -0.14 -1.81 5.21 -26.61 -0.14 -1.95 16 15 C 0.11 1.72 6.44 -3.71 -0.02 1.70 16 16 C -0.09 -1.77 3.74 -27.43 -0.10 -1.88 16 17 C -0.13 -2.01 5.06 -25.61 -0.13 -2.14 16 18 C -0.14 -2.25 5.27 -27.44 -0.14 -2.39 16 19 C -0.11 -1.77 5.61 -27.35 -0.15 -1.92 16 20 C -0.16 -3.07 5.16 -29.60 -0.15 -3.22 16 21 C -0.07 -1.49 4.16 -29.60 -0.12 -1.61 16 22 H 0.06 0.77 6.77 -51.93 -0.35 0.42 16 23 H 0.12 2.22 2.89 -51.93 -0.15 2.07 16 24 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 25 H 0.11 1.58 7.23 -51.93 -0.38 1.21 16 26 H 0.12 1.23 8.03 -51.93 -0.42 0.81 16 27 H 0.14 0.96 8.14 -51.93 -0.42 0.53 16 28 H 0.14 0.65 8.14 -51.93 -0.42 0.23 16 29 H 0.32 5.07 8.90 45.56 0.41 5.48 16 30 H 0.32 5.44 8.90 45.56 0.41 5.85 16 31 H 0.07 1.06 8.14 -51.93 -0.42 0.63 16 32 H 0.11 1.55 5.86 -51.93 -0.30 1.25 16 33 H 0.09 1.55 7.00 -51.93 -0.36 1.18 16 34 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 35 H 0.06 1.20 5.75 -51.93 -0.30 0.90 16 36 H 0.07 1.26 6.63 -51.93 -0.34 0.92 16 37 H 0.05 0.74 8.14 -51.93 -0.42 0.32 16 38 H 0.07 0.98 4.42 -51.93 -0.23 0.75 16 39 H 0.05 0.69 8.14 -51.93 -0.42 0.26 16 40 H 0.08 1.49 4.10 -51.93 -0.21 1.28 16 41 H 0.06 0.90 6.98 -51.93 -0.36 0.53 16 42 H 0.05 0.75 8.14 -51.93 -0.42 0.32 16 43 H 0.04 0.75 8.14 -51.93 -0.42 0.33 16 44 H 0.12 2.52 4.23 -54.91 -0.23 2.29 16 45 H 0.06 1.22 7.47 -51.93 -0.39 0.83 16 46 H 0.05 1.29 7.96 -51.93 -0.41 0.87 16 LS Contribution 322.83 15.07 4.86 4.86 Total: -1.00 -40.24 322.83 -6.25 -46.49 By element: Atomic # 1 Polarization: 37.42 SS G_CDS: -7.44 Total: 29.98 kcal Atomic # 6 Polarization: 13.29 SS G_CDS: -0.87 Total: 12.41 kcal Atomic # 7 Polarization: -10.50 SS G_CDS: -0.34 Total: -10.84 kcal Atomic # 8 Polarization: -80.45 SS G_CDS: -2.46 Total: -82.91 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -40.24 -6.25 -46.49 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. REAL300009850772.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 -14.494 kcal (2) G-P(sol) polarization free energy of solvation -40.243 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.737 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.488 kcal (6) G-S(sol) free energy of system = (1) + (5) -60.982 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds