Wall clock time and date at job start Mon Jan 13 2020 19:45:15 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 C 2 2 C 1.53001 * 1 3 3 C 1.53001 * 109.47347 * 2 1 4 4 C 1.52997 * 109.47049 * 119.99611 * 2 1 3 5 5 N 1.46506 * 109.47289 * 174.99938 * 4 2 1 6 6 C 1.46493 * 119.99811 * 89.99895 * 5 4 2 7 7 C 1.50706 * 109.47492 * 90.00399 * 6 5 4 8 8 N 1.32102 * 126.53289 * 269.69103 * 7 6 5 9 9 N 1.28939 * 107.63946 * 179.86245 * 8 7 6 10 10 N 1.28783 * 108.89508 * 0.39928 * 9 8 7 11 11 N 1.28941 * 108.89264 * 359.74478 * 10 9 8 12 12 C 1.34778 * 120.00058 * 270.00324 * 5 4 2 13 13 O 1.21273 * 119.99770 * 179.97438 * 12 5 4 14 14 C 1.50697 * 119.99918 * 359.97438 * 12 5 4 15 15 C 1.52999 * 109.47270 * 179.97438 * 14 12 5 16 16 C 1.50697 * 109.47270 * 180.02562 * 15 14 12 17 17 C 1.38063 * 120.14729 * 265.00305 * 16 15 14 18 18 C 1.38387 * 120.05898 * 179.97438 * 17 16 15 19 19 C 1.38367 * 120.38427 * 359.97438 * 18 17 16 20 20 C 1.37975 * 120.06974 * 359.97438 * 19 18 17 21 21 C 1.39094 * 120.14258 * 84.72620 * 16 15 14 22 Xx 1.57022 * 132.97019 * 0.59244 * 21 16 15 23 22 O 1.42006 * 126.48111 * 359.40506 * 22 21 16 24 23 O 1.42105 * 107.04177 * 179.59165 * 22 21 16 25 24 C 1.42665 * 108.78431 * 359.81496 * 24 22 21 26 25 H 1.09002 * 109.47137 * 300.00757 * 1 2 3 27 26 H 1.09000 * 109.46959 * 60.00236 * 1 2 3 28 27 H 1.08998 * 109.47252 * 180.02562 * 1 2 3 29 28 H 1.08998 * 109.47250 * 239.99730 * 2 1 3 30 29 H 1.09004 * 109.46683 * 300.00277 * 3 2 1 31 30 H 1.09002 * 109.47620 * 59.99538 * 3 2 1 32 31 H 1.09000 * 109.47757 * 180.02562 * 3 2 1 33 32 H 1.09001 * 109.47289 * 54.99809 * 4 2 1 34 33 H 1.09004 * 109.47261 * 295.00065 * 4 2 1 35 34 H 1.09006 * 109.47571 * 210.00074 * 6 5 4 36 35 H 1.09005 * 109.47727 * 330.00531 * 6 5 4 37 36 H 1.08998 * 109.47545 * 300.00776 * 14 12 5 38 37 H 1.09008 * 109.47188 * 60.00003 * 14 12 5 39 38 H 1.08997 * 109.46943 * 300.00695 * 15 14 12 40 39 H 1.09002 * 109.46582 * 60.00377 * 15 14 12 41 40 H 1.08000 * 119.96823 * 0.02562 * 17 16 15 42 41 H 1.08001 * 119.81198 * 180.02562 * 18 17 16 43 42 H 1.07991 * 119.96724 * 179.97438 * 19 18 17 44 43 H 0.96702 * 113.99716 * 180.19773 * 23 22 21 45 44 H 1.08999 * 109.50457 * 240.00971 * 25 24 22 46 45 H 1.09000 * 109.46736 * 119.96403 * 25 24 22 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 6 2.0401 1.4425 0.0000 4 6 2.0400 -0.7212 1.2493 5 7 3.5001 -0.8263 1.1907 6 6 4.3343 0.2341 1.7613 7 6 4.6221 -0.0765 3.2076 8 7 3.9029 0.2978 4.2505 9 7 4.4763 -0.1671 5.3077 10 7 5.5348 -0.8122 4.9586 11 7 5.6448 -0.7703 3.6745 12 6 4.0758 -1.8987 0.6117 13 8 5.2844 -1.9855 0.5628 14 6 3.2176 -2.9897 0.0251 15 6 4.1129 -4.0810 -0.5653 16 6 3.2547 -5.1717 -1.1524 17 6 2.9471 -6.2905 -0.4041 18 6 2.1584 -7.2908 -0.9449 19 6 1.6727 -7.1783 -2.2356 20 6 1.9726 -6.0643 -2.9924 21 6 2.7641 -5.0531 -2.4486 22 8 3.6450 -2.7345 -3.4394 23 8 2.1878 -4.3922 -4.6899 24 6 1.6045 -5.6602 -4.3948 25 1 -0.3633 0.5140 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 -0.3634 -1.0276 0.0005 28 1 1.8934 -0.5139 -0.8899 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9564 0.8899 31 1 3.1301 1.4426 -0.0005 32 1 1.6053 -1.7197 1.2953 33 1 1.7516 -0.1582 2.1370 34 1 5.2723 0.2953 1.2093 35 1 3.8090 1.1867 1.6919 36 1 2.5896 -3.4177 0.8065 37 1 2.5869 -2.5733 -0.7604 38 1 4.7405 -3.6526 -1.3467 39 1 4.7438 -4.4975 0.2199 40 1 3.3217 -6.3846 0.6045 41 1 1.9200 -8.1641 -0.3558 42 1 1.0581 -7.9631 -2.6510 43 1 3.6168 -2.1827 -4.2330 44 1 1.9769 -6.4047 -5.0985 45 1 0.5201 -5.5899 -4.4797 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300019861491.mol2 46 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 19:45:15 Heat of formation + Delta-G solvation = 147.968639 kcal Electronic energy + Delta-G solvation = -30975.648150 eV Core-core repulsion = 26651.090250 eV Total energy + Delta-G solvation = -4324.557900 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.178 amu Computer time = 3.97 seconds Orbital eigenvalues (eV) -40.99052 -40.44187 -39.51168 -36.71668 -35.58990 -34.20690 -33.56815 -32.28038 -31.17293 -30.83707 -30.46039 -29.68654 -27.32774 -26.54596 -25.94809 -25.74133 -24.07045 -22.14050 -21.14582 -20.63556 -20.26697 -19.77890 -18.48359 -17.04411 -16.48769 -16.41536 -16.06535 -15.50143 -15.16412 -15.05169 -14.74082 -14.57253 -14.38505 -14.05093 -13.89211 -13.65101 -13.55207 -13.33244 -13.23175 -13.03394 -12.65358 -12.43627 -12.25615 -12.18993 -11.92079 -11.72855 -11.64743 -11.55250 -11.18070 -11.04014 -10.73741 -10.72479 -10.54980 -10.02052 -9.87455 -9.82585 -9.37207 -9.21765 -8.95637 -8.93186 -8.25165 -8.23321 -8.17085 -7.62171 -5.73445 -2.11670 0.23018 0.31072 2.67705 3.09311 3.31324 3.68264 3.77855 4.06411 4.22821 4.32935 4.55926 4.62353 4.66280 4.86495 4.90644 4.95156 4.98324 5.01486 5.05809 5.19991 5.26300 5.29367 5.34847 5.42958 5.48658 5.53610 5.58645 5.67816 5.72851 5.75508 5.79936 5.84319 5.91945 5.94590 5.97247 6.03702 6.05227 6.15068 6.30303 6.32252 6.41138 6.43312 7.00215 7.16703 7.51417 7.91823 8.09003 8.15612 8.67207 8.69424 11.45114 Molecular weight = 331.18amu Principal moments of inertia in cm(-1) A = 0.012730 B = 0.003707 C = 0.003263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2198.959895 B = 7552.110610 C = 8579.137647 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.114 4.114 3 C -0.150 4.150 4 C 0.113 3.887 5 N -0.597 5.597 6 C 0.229 3.771 7 C 0.035 3.965 8 N -0.385 5.385 9 N -0.201 5.201 10 N -0.202 5.202 11 N -0.366 5.366 12 C 0.515 3.485 13 O -0.524 6.524 14 C -0.132 4.132 15 C -0.070 4.070 16 C -0.073 4.073 17 C -0.084 4.084 18 C -0.096 4.096 19 C -0.106 4.106 20 C -0.079 4.079 21 C 0.261 3.739 22 O -0.533 6.533 23 O -0.472 6.472 24 C 0.094 3.906 25 H 0.057 0.943 26 H 0.055 0.945 27 H 0.053 0.947 28 H 0.071 0.929 29 H 0.051 0.949 30 H 0.058 0.942 31 H 0.061 0.939 32 H 0.070 0.930 33 H 0.087 0.913 34 H 0.087 0.913 35 H 0.085 0.915 36 H 0.091 0.909 37 H 0.096 0.904 38 H 0.101 0.899 39 H 0.096 0.904 40 H 0.165 0.835 41 H 0.152 0.848 42 H 0.160 0.840 43 H 0.353 0.647 44 H 0.066 0.934 45 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.132 -13.742 -16.332 25.060 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 -0.201 4.201 2 C -0.134 4.134 3 C -0.207 4.207 4 C -0.010 4.010 5 N -0.330 5.330 6 C 0.104 3.896 7 C -0.247 4.247 8 N -0.251 5.251 9 N -0.193 5.193 10 N -0.194 5.194 11 N -0.231 5.231 12 C 0.302 3.698 13 O -0.400 6.400 14 C -0.172 4.172 15 C -0.108 4.108 16 C -0.074 4.074 17 C -0.102 4.102 18 C -0.114 4.114 19 C -0.124 4.124 20 C -0.080 4.080 21 C 0.246 3.754 22 O -0.366 6.366 23 O -0.413 6.413 24 C 0.012 3.988 25 H 0.077 0.923 26 H 0.074 0.926 27 H 0.072 0.928 28 H 0.090 0.910 29 H 0.070 0.930 30 H 0.077 0.923 31 H 0.080 0.920 32 H 0.089 0.911 33 H 0.106 0.894 34 H 0.105 0.895 35 H 0.103 0.897 36 H 0.109 0.891 37 H 0.115 0.885 38 H 0.119 0.881 39 H 0.115 0.885 40 H 0.182 0.818 41 H 0.170 0.830 42 H 0.177 0.823 43 H 0.190 0.810 44 H 0.084 0.916 45 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges -12.153 -14.189 -14.817 23.845 hybrid contribution -0.258 0.913 -1.534 1.804 sum -12.411 -13.276 -16.351 24.447 Atomic orbital electron populations 1.21766 0.94762 1.01619 1.01981 1.21580 0.95748 0.97368 0.98704 1.21930 1.01774 0.95429 1.01552 1.21670 0.79923 1.00938 0.98496 1.47884 1.06408 1.21605 1.57125 1.19233 0.95002 0.88607 0.86776 1.25530 0.95905 1.06319 0.96971 1.74574 1.29219 1.25052 0.96261 1.77911 1.05619 1.13559 1.22174 1.77972 1.15729 1.20523 1.05172 1.74724 1.23797 1.20515 1.04056 1.20284 0.88677 0.82661 0.78149 1.90730 1.14351 1.77532 1.57358 1.21672 0.98867 0.95179 1.01518 1.20501 0.96187 0.91890 1.02195 1.20739 0.99377 0.97787 0.89485 1.21305 0.98673 0.90062 1.00127 1.21510 0.95508 0.99490 0.94881 1.21052 1.01248 0.96151 0.93960 1.23338 0.95591 0.91010 0.98017 1.30628 0.99369 0.64691 0.80670 1.93520 1.72818 1.37110 1.33116 1.94968 1.72835 1.30054 1.43403 1.20537 0.98122 0.91940 0.88213 0.92343 0.92562 0.92821 0.91030 0.93021 0.92297 0.92040 0.91147 0.89434 0.89518 0.89671 0.89098 0.88524 0.88074 0.88542 0.81798 0.82997 0.82278 0.81003 0.91627 0.91654 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -1.48 9.19 37.16 0.34 -1.14 16 2 C -0.11 -1.44 3.12 -90.62 -0.28 -1.72 16 3 C -0.15 -1.93 8.18 37.16 0.30 -1.62 16 4 C 0.11 1.72 4.70 -4.04 -0.02 1.70 16 5 N -0.60 -11.30 2.28 -175.05 -0.40 -11.70 16 6 C 0.23 5.05 5.10 -5.19 -0.03 5.03 16 7 C 0.04 1.00 7.94 -156.72 -1.25 -0.25 16 8 N -0.38 -11.50 12.43 32.44 0.40 -11.10 16 9 N -0.20 -6.45 13.47 60.35 0.81 -5.63 16 10 N -0.20 -6.59 13.47 60.35 0.81 -5.78 16 11 N -0.37 -11.50 12.43 32.44 0.40 -11.10 16 12 C 0.52 9.87 7.67 -10.99 -0.08 9.79 16 13 O -0.52 -12.17 15.56 5.56 0.09 -12.08 16 14 C -0.13 -1.85 4.23 -27.88 -0.12 -1.97 16 15 C -0.07 -0.92 4.62 -27.88 -0.13 -1.04 16 16 C -0.07 -0.73 5.16 -104.37 -0.54 -1.27 16 17 C -0.08 -0.55 9.68 -39.59 -0.38 -0.94 16 18 C -0.10 -0.43 10.04 -39.48 -0.40 -0.83 16 19 C -0.11 -0.54 10.04 -39.63 -0.40 -0.94 16 20 C -0.08 -0.69 6.31 -104.36 -0.66 -1.35 16 21 C 0.26 2.99 9.97 -38.81 -0.39 2.61 16 22 O -0.53 -8.82 17.75 -56.57 -1.00 -9.82 16 23 O -0.47 -7.59 15.05 -56.57 -0.85 -8.44 16 24 C 0.09 0.99 7.74 35.91 0.28 1.27 16 25 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 26 H 0.06 0.54 8.14 -51.93 -0.42 0.11 16 27 H 0.05 0.51 8.14 -51.93 -0.42 0.08 16 28 H 0.07 0.94 7.30 -51.93 -0.38 0.56 16 29 H 0.05 0.58 8.14 -51.93 -0.42 0.16 16 30 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 31 H 0.06 0.88 5.89 -51.93 -0.31 0.57 16 32 H 0.07 0.94 6.44 -51.93 -0.33 0.60 16 33 H 0.09 1.47 8.07 -51.93 -0.42 1.06 16 34 H 0.09 1.98 7.42 -51.93 -0.39 1.60 16 35 H 0.09 1.67 5.98 -51.93 -0.31 1.36 16 36 H 0.09 1.10 7.40 -51.93 -0.38 0.72 16 37 H 0.10 1.29 7.26 -51.92 -0.38 0.92 16 38 H 0.10 1.57 7.29 -51.93 -0.38 1.19 16 39 H 0.10 1.25 8.01 -51.93 -0.42 0.84 16 40 H 0.16 0.82 8.06 -52.49 -0.42 0.40 16 41 H 0.15 0.22 8.06 -52.49 -0.42 -0.20 16 42 H 0.16 0.31 8.06 -52.49 -0.42 -0.11 16 43 H 0.35 4.84 9.30 45.56 0.42 5.27 16 44 H 0.07 0.59 8.14 -51.93 -0.42 0.16 16 45 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 LS Contribution 377.69 15.07 5.69 5.69 Total: -1.00 -41.39 377.69 -5.28 -46.67 By element: Atomic # 1 Polarization: 23.46 SS G_CDS: -7.50 Total: 15.96 kcal Atomic # 6 Polarization: 11.07 SS G_CDS: -3.74 Total: 7.32 kcal Atomic # 7 Polarization: -47.34 SS G_CDS: 2.03 Total: -45.31 kcal Atomic # 8 Polarization: -28.57 SS G_CDS: -1.77 Total: -30.34 kcal Total LS contribution 5.69 Total: 5.69 kcal Total: -41.39 -5.28 -46.67 kcal The number of atoms in the molecule is 45 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. REAL300019861491.mol2 46 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 194.640 kcal (2) G-P(sol) polarization free energy of solvation -41.389 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 153.251 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.672 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.969 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.98 seconds