Wall clock time and date at job start Mon Jan 13 2020 21:48:03 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 1.21917 * 1 3 3 O 1.21930 * 120.00261 * 2 1 4 4 C 1.50700 * 120.00275 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.47010 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99692 * 240.00053 * 5 4 2 7 7 N 1.34774 * 120.00118 * 59.99939 * 5 4 2 8 8 C 1.39673 * 120.00250 * 185.28712 * 7 5 4 9 9 C 1.37841 * 119.65073 * 213.68710 * 8 7 5 10 10 C 1.40287 * 119.56914 * 179.97438 * 9 8 7 11 11 C 1.40770 * 120.97086 * 180.08368 * 10 9 8 12 12 C 1.35728 * 119.98968 * 179.97438 * 11 10 9 13 13 C 1.40470 * 120.84663 * 0.25499 * 12 11 10 14 Xx 1.57001 * 119.71551 * 179.72184 * 13 12 11 15 14 O 1.42000 * 120.00061 * 0.02562 * 14 13 12 16 15 O 1.41996 * 119.99685 * 179.97438 * 14 13 12 17 16 C 1.38430 * 120.55895 * 359.50692 * 13 12 11 18 17 C 1.40173 * 119.50443 * 0.46443 * 17 13 12 19 18 C 1.40757 * 120.99243 * 179.81211 * 18 17 13 20 19 C 1.35861 * 119.90687 * 179.97438 * 19 18 17 21 20 C 1.53001 * 109.47098 * 119.99458 * 4 2 1 22 21 C 1.53007 * 109.47024 * 180.02562 * 21 4 2 23 22 C 1.53001 * 109.46875 * 300.00058 * 22 21 4 24 23 C 1.52999 * 109.46976 * 60.00192 * 23 22 21 25 24 C 1.52991 * 109.47381 * 239.99564 * 4 2 1 26 25 H 0.96998 * 120.00092 * 5.27733 * 7 5 4 27 26 H 1.08002 * 120.21431 * 0.03957 * 9 8 7 28 27 H 1.07994 * 120.00469 * 0.02562 * 11 10 9 29 28 H 1.08001 * 119.56821 * 179.97438 * 12 11 10 30 29 H 0.96698 * 113.99707 * 179.97438 * 15 14 13 31 30 H 0.96707 * 114.00118 * 180.02562 * 16 14 13 32 31 H 1.08008 * 120.24606 * 180.23400 * 17 13 12 33 32 H 1.08001 * 120.04290 * 359.95377 * 19 18 17 34 33 H 1.08005 * 119.55461 * 180.02562 * 20 19 18 35 34 H 1.09003 * 109.47424 * 299.99747 * 21 4 2 36 35 H 1.08996 * 109.47032 * 60.00390 * 21 4 2 37 36 H 1.09001 * 109.47184 * 179.97438 * 22 21 4 38 37 H 1.08996 * 109.47090 * 60.00190 * 22 21 4 39 38 H 1.08996 * 109.47369 * 299.99961 * 23 22 21 40 39 H 1.09004 * 109.46854 * 180.02562 * 23 22 21 41 40 H 1.09004 * 109.46902 * 179.97438 * 24 23 22 42 41 H 1.08996 * 109.47259 * 59.99703 * 24 23 22 43 42 H 1.09001 * 109.47718 * 299.99890 * 25 4 2 44 43 H 1.09007 * 109.47111 * 60.00145 * 25 4 2 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9935 -2.4505 -0.0005 6 8 0.9990 -3.2529 0.9090 7 7 0.1116 -2.5833 -1.0109 8 6 -0.8675 -3.5780 -0.9573 9 6 -1.2826 -4.1897 -2.1207 10 6 -2.2657 -5.1889 -2.0648 11 6 -2.7101 -5.8341 -3.2344 12 6 -3.6619 -6.7987 -3.1571 13 6 -4.2193 -7.1631 -1.9203 14 8 -5.7542 -8.9132 -3.0572 15 8 -5.8906 -8.6513 -0.6155 16 6 -3.8001 -6.5510 -0.7517 17 6 -2.8178 -5.5527 -0.8092 18 6 -2.3714 -4.9069 0.3591 19 6 -1.4178 -3.9426 0.2778 20 6 2.8523 -1.3856 -1.2499 21 6 3.6169 -2.7109 -1.2508 22 6 4.4965 -2.7930 -0.0017 23 6 3.6169 -2.7125 1.2476 24 6 2.8524 -1.3866 1.2485 25 1 0.1567 -1.9880 -1.7754 26 1 -0.8531 -3.9022 -3.0691 27 1 -2.2932 -5.5623 -4.1928 28 1 -3.9982 -7.2889 -4.0588 29 1 -6.4359 -9.5854 -2.9213 30 1 -6.5611 -9.3451 -0.6803 31 1 -4.2295 -6.8378 0.1970 32 1 -2.7866 -5.1774 1.3187 33 1 -1.0791 -3.4511 1.1779 34 1 2.2256 -1.3275 -2.1399 35 1 3.5605 -0.5571 -1.2496 36 1 4.2431 -2.7685 -2.1411 37 1 2.9083 -3.5391 -1.2514 38 1 5.2051 -1.9648 -0.0011 39 1 5.0416 -3.7370 -0.0025 40 1 4.2436 -2.7714 2.1376 41 1 2.9083 -3.5407 1.2471 42 1 3.5608 -0.5582 1.2489 43 1 2.2258 -1.3293 2.1386 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850687.mol2 44 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 21:48:03 Heat of formation + Delta-G solvation = -22.125052 kcal Electronic energy + Delta-G solvation = -30252.929153 eV Core-core repulsion = 25883.721414 eV Total energy + Delta-G solvation = -4369.207740 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 4.66 seconds Orbital eigenvalues (eV) -41.22131 -40.34819 -38.01423 -36.75571 -36.08723 -34.39977 -33.01343 -32.53648 -31.93980 -31.37751 -30.84460 -30.30294 -30.22068 -28.57080 -24.09653 -23.93045 -22.69492 -22.54392 -22.16214 -21.04515 -19.41817 -18.54561 -18.02656 -17.17116 -16.66791 -15.93950 -15.73281 -15.29844 -15.08278 -14.65289 -14.45644 -14.24876 -14.16204 -14.09331 -13.84339 -13.74087 -13.72585 -13.32951 -13.20708 -12.95613 -12.83027 -12.53926 -12.30707 -12.07470 -11.79168 -11.54603 -11.50485 -11.36939 -10.76195 -10.67913 -10.43298 -10.25378 -10.14177 -10.00685 -10.00527 -9.65408 -9.17110 -8.90005 -8.71034 -8.05199 -7.93262 -7.84626 -7.33600 -5.26135 -1.94789 -0.15950 0.30271 1.45703 2.25661 3.03193 3.30110 3.63740 3.84798 4.01143 4.20119 4.28553 4.57926 4.70457 4.85923 4.92885 5.02456 5.12642 5.15727 5.23381 5.24520 5.33940 5.43010 5.46737 5.56367 5.70208 5.76164 5.82403 5.86311 5.88633 5.91272 5.97605 6.05507 6.08545 6.14384 6.21594 6.27676 6.32996 6.51313 6.55480 6.61948 6.66315 6.79938 6.85814 6.99019 7.52859 7.62006 7.70668 8.48228 10.17599 10.54596 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.020952 B = 0.002961 C = 0.002923 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1336.080681 B = 9455.139923 C = 9578.477698 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 0.509 3.491 3 O -0.675 6.675 4 C -0.148 4.148 5 C 0.563 3.437 6 O -0.533 6.533 7 N -0.658 5.658 8 C 0.214 3.786 9 C -0.163 4.163 10 C -0.024 4.024 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.315 3.685 14 O -0.688 6.688 15 O -0.688 6.688 16 C -0.075 4.075 17 C -0.044 4.044 18 C -0.078 4.078 19 C -0.090 4.090 20 C -0.092 4.092 21 C -0.122 4.122 22 C -0.116 4.116 23 C -0.133 4.133 24 C -0.076 4.076 25 H 0.417 0.583 26 H 0.143 0.857 27 H 0.169 0.831 28 H 0.170 0.830 29 H 0.328 0.672 30 H 0.329 0.671 31 H 0.175 0.825 32 H 0.144 0.856 33 H 0.152 0.848 34 H 0.055 0.945 35 H 0.081 0.919 36 H 0.060 0.940 37 H 0.054 0.946 38 H 0.059 0.941 39 H 0.054 0.946 40 H 0.053 0.947 41 H 0.085 0.915 42 H 0.071 0.929 43 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.040 -10.406 -5.715 11.917 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 -0.601 6.601 2 C 0.342 3.658 3 O -0.590 6.590 4 C -0.153 4.153 5 C 0.355 3.645 6 O -0.409 6.409 7 N -0.300 5.300 8 C 0.116 3.884 9 C -0.185 4.185 10 C -0.025 4.025 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.305 3.695 14 O -0.517 6.517 15 O -0.517 6.517 16 C -0.092 4.092 17 C -0.045 4.045 18 C -0.097 4.097 19 C -0.110 4.110 20 C -0.129 4.129 21 C -0.159 4.159 22 C -0.153 4.153 23 C -0.170 4.170 24 C -0.114 4.114 25 H 0.255 0.745 26 H 0.160 0.840 27 H 0.186 0.814 28 H 0.187 0.813 29 H 0.162 0.838 30 H 0.163 0.837 31 H 0.192 0.808 32 H 0.162 0.838 33 H 0.170 0.830 34 H 0.074 0.926 35 H 0.100 0.900 36 H 0.079 0.921 37 H 0.073 0.927 38 H 0.078 0.922 39 H 0.073 0.927 40 H 0.072 0.928 41 H 0.104 0.896 42 H 0.090 0.910 43 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 2.000 -9.420 -5.079 10.887 hybrid contribution -1.563 -1.613 -0.262 2.262 sum 0.437 -11.033 -5.342 12.266 Atomic orbital electron populations 1.90699 1.17162 1.89906 1.62322 1.17776 0.86083 0.85063 0.76914 1.90677 1.73835 1.32755 1.61700 1.22392 0.96376 0.98525 0.98037 1.20746 0.79803 0.84396 0.79576 1.90525 1.71406 1.43604 1.35409 1.43690 1.29486 1.32128 1.24677 1.18034 0.88161 0.88439 0.93787 1.20792 1.01144 0.98092 0.98438 1.18019 0.96118 0.96205 0.92118 1.20955 0.94268 0.93143 0.99236 1.21017 0.96294 0.98262 0.97624 1.28206 0.74539 0.73328 0.93378 1.93513 1.61316 1.60466 1.36454 1.93511 1.61660 1.59906 1.36616 1.21733 0.94899 0.92950 0.99656 1.17584 0.96253 0.96120 0.94577 1.20876 0.96541 0.95359 0.96922 1.21216 0.94149 0.96980 0.98613 1.21342 0.98289 0.97947 0.95362 1.21622 0.98748 0.97589 0.97953 1.21507 0.97824 1.00874 0.95118 1.21830 0.98814 0.99711 0.96628 1.21090 0.97459 0.97204 0.95661 0.74509 0.83953 0.81386 0.81310 0.83758 0.83673 0.80769 0.83834 0.82995 0.92602 0.90033 0.92125 0.92750 0.92181 0.92741 0.92807 0.89618 0.91037 0.92208 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -0.69 -20.90 16.39 -20.22 -0.33 -21.24 16 2 C 0.51 14.34 6.64 36.01 0.24 14.58 16 3 O -0.68 -21.33 17.67 -20.23 -0.36 -21.69 16 4 C -0.15 -3.18 0.55 -156.82 -0.09 -3.26 16 5 C 0.56 11.17 4.18 -10.99 -0.05 11.12 16 6 O -0.53 -10.81 11.32 5.56 0.06 -10.74 16 7 N -0.66 -11.16 4.55 -9.88 -0.04 -11.20 16 8 C 0.21 3.09 6.25 -83.75 -0.52 2.56 16 9 C -0.16 -1.75 9.69 -38.96 -0.38 -2.13 16 10 C -0.02 -0.24 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.43 9.73 -39.52 -0.38 -0.82 16 12 C -0.11 -1.05 9.65 -39.64 -0.38 -1.44 16 13 C 0.31 3.86 9.78 -38.67 -0.38 3.48 16 14 O -0.69 -12.31 17.20 -57.73 -0.99 -13.30 16 15 O -0.69 -12.51 17.19 -57.73 -0.99 -13.51 16 16 C -0.07 -0.81 9.49 -38.78 -0.37 -1.17 16 17 C -0.04 -0.47 5.74 -106.82 -0.61 -1.09 16 18 C -0.08 -0.89 9.74 -39.48 -0.38 -1.27 16 19 C -0.09 -1.30 8.55 -39.76 -0.34 -1.64 16 20 C -0.09 -1.63 4.55 -26.73 -0.12 -1.75 16 21 C -0.12 -1.77 5.70 -26.73 -0.15 -1.92 16 22 C -0.12 -1.67 5.92 -26.73 -0.16 -1.83 16 23 C -0.13 -2.20 5.63 -26.71 -0.15 -2.35 16 24 C -0.08 -1.54 4.29 -26.71 -0.11 -1.66 16 25 H 0.42 6.72 7.99 -40.82 -0.33 6.40 16 26 H 0.14 1.14 8.06 -52.49 -0.42 0.72 16 27 H 0.17 0.66 8.06 -52.49 -0.42 0.24 16 28 H 0.17 1.45 7.73 -52.49 -0.41 1.04 16 29 H 0.33 4.94 8.90 45.56 0.41 5.35 16 30 H 0.33 5.03 8.90 45.56 0.41 5.43 16 31 H 0.18 1.80 7.73 -52.48 -0.41 1.39 16 32 H 0.14 1.27 8.06 -52.49 -0.42 0.85 16 33 H 0.15 2.55 6.39 -52.48 -0.34 2.22 16 34 H 0.06 0.92 7.46 -51.93 -0.39 0.53 16 35 H 0.08 1.54 8.09 -51.93 -0.42 1.12 16 36 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 37 H 0.05 0.81 7.22 -51.93 -0.37 0.43 16 38 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 39 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 40 H 0.05 0.80 8.14 -51.93 -0.42 0.38 16 41 H 0.09 1.54 5.51 -51.93 -0.29 1.25 16 42 H 0.07 1.48 8.09 -51.93 -0.42 1.06 16 43 H 0.06 1.29 8.10 -51.93 -0.42 0.87 16 LS Contribution 354.99 15.07 5.35 5.35 Total: -1.00 -39.31 354.99 -8.19 -47.50 By element: Atomic # 1 Polarization: 36.20 SS G_CDS: -5.93 Total: 30.27 kcal Atomic # 6 Polarization: 13.51 SS G_CDS: -4.96 Total: 8.56 kcal Atomic # 7 Polarization: -11.16 SS G_CDS: -0.04 Total: -11.20 kcal Atomic # 8 Polarization: -77.86 SS G_CDS: -2.61 Total: -80.48 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -39.31 -8.19 -47.50 kcal The number of atoms in the molecule is 43 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. REAL300009850687.mol2 44 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 25.373 kcal (2) G-P(sol) polarization free energy of solvation -39.306 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -13.933 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.192 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.499 kcal (6) G-S(sol) free energy of system = (1) + (5) -22.125 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.67 seconds