Wall clock time and date at job start Mon Jan 13 2020 22:04:19 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21923 * 120.00111 * 2 1 4 4 C 1.50697 * 120.00228 * 180.02562 * 2 1 3 5 5 N 1.46504 * 109.47277 * 359.97438 * 4 2 1 6 6 C 1.35432 * 119.46873 * 89.99693 * 5 4 2 7 7 C 1.35760 * 121.22807 * 179.70380 * 6 5 4 8 8 C 1.39472 * 120.12828 * 0.25787 * 7 6 5 9 9 C 1.39335 * 118.96403 * 0.02562 * 8 7 6 10 10 C 1.47083 * 120.59167 * 179.97438 * 9 8 7 11 11 O 1.21644 * 119.99995 * 99.99778 * 10 9 8 12 12 N 1.34776 * 119.99934 * 279.99999 * 10 9 8 13 13 C 1.47601 * 118.64418 * 4.95573 * 12 10 9 14 14 C 1.53943 * 112.14440 * 222.13192 * 13 12 10 15 15 C 1.50882 * 110.09418 * 40.55978 * 14 13 12 16 16 C 1.52559 * 109.35730 * 268.11470 * 15 14 13 17 Xx 1.57002 * 108.51509 * 206.27310 * 16 15 14 18 17 O 1.42000 * 120.00086 * 149.99738 * 17 16 15 19 18 O 1.42002 * 119.99590 * 330.00067 * 17 16 15 20 19 C 1.47091 * 114.32829 * 85.01752 * 16 15 14 21 20 C 1.44574 * 118.64060 * 184.68594 * 12 10 9 22 21 C 1.34655 * 119.47226 * 270.26873 * 5 4 2 23 22 O 1.21890 * 120.09805 * 359.97438 * 22 5 4 24 23 H 1.08998 * 109.47498 * 239.99678 * 4 2 1 25 24 H 1.09001 * 109.47267 * 119.99656 * 4 2 1 26 25 H 1.07999 * 119.38718 * 359.97438 * 6 5 4 27 26 H 1.07995 * 119.93594 * 180.27834 * 7 6 5 28 27 H 1.08007 * 120.52068 * 180.02562 * 8 7 6 29 28 H 1.08998 * 108.94936 * 342.81749 * 13 12 10 30 29 H 1.09002 * 108.95161 * 101.53444 * 13 12 10 31 30 H 1.09001 * 109.37121 * 160.75744 * 14 13 12 32 31 H 1.09004 * 109.36663 * 280.37333 * 14 13 12 33 32 H 1.08997 * 109.48860 * 28.08626 * 15 14 13 34 33 H 1.09005 * 109.48931 * 148.14841 * 15 14 13 35 34 H 1.09001 * 108.51064 * 323.92150 * 16 15 14 36 35 H 0.96702 * 113.99514 * 180.02562 * 18 17 16 37 36 H 0.96700 * 113.99711 * 179.97438 * 19 17 16 38 37 H 1.09006 * 109.32463 * 57.45540 * 20 16 15 39 38 H 1.09003 * 109.33146 * 176.93203 * 20 16 15 40 39 H 1.09003 * 109.45244 * 209.31624 * 21 12 10 41 40 H 1.08997 * 109.45189 * 329.24160 * 21 12 10 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 -1.3050 -0.0006 5 7 1.0208 -2.4187 -0.0005 6 6 0.5874 -2.9248 -1.1795 7 6 -0.2898 -3.9601 -1.2211 8 6 -0.7674 -4.5211 -0.0368 9 6 -0.3304 -4.0017 1.1800 10 6 -0.8113 -4.5655 2.4505 11 8 -0.1167 -5.3487 3.0700 12 7 -2.0217 -4.2145 2.9283 13 6 -2.8856 -3.3501 2.1005 14 6 -3.5837 -2.2596 2.9332 15 6 -2.6270 -1.6948 3.9541 16 6 -2.7643 -2.4717 5.2598 17 8 -2.9186 -1.7006 7.7281 18 8 -1.3608 -0.5236 6.2324 19 6 -1.9596 -3.7015 5.3207 20 6 -2.4226 -4.7049 4.2278 21 6 0.5866 -2.9189 1.1719 22 8 0.9847 -2.4470 2.2228 23 1 2.5995 -1.3632 0.8893 24 1 2.5994 -1.3624 -0.8906 25 1 0.9496 -2.4997 -2.1039 26 1 -0.6182 -4.3504 -2.1730 27 1 -1.4650 -5.3452 -0.0625 28 1 -2.2770 -2.8733 1.3321 29 1 -3.6448 -3.9660 1.6186 30 1 -3.9207 -1.4607 2.2727 31 1 -4.4446 -2.6908 3.4443 32 1 -1.6058 -1.7836 3.5836 33 1 -2.8605 -0.6446 4.1294 34 1 -3.8122 -2.7394 5.3947 35 1 -2.5914 -1.0785 8.3922 36 1 -1.1617 0.0018 7.0194 37 1 -0.9099 -3.4539 5.1629 38 1 -2.0757 -4.1605 6.3026 39 1 -3.5078 -4.8026 4.2600 40 1 -1.9655 -5.6784 4.4052 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=WATER REAL300009850732.mol2 41 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 22:04:19 Heat of formation + Delta-G solvation = -132.236243 kcal Electronic energy + Delta-G solvation = -29569.912179 eV Core-core repulsion = 25196.499978 eV Total energy + Delta-G solvation = -4373.412201 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.144 amu Computer time = 1.90 seconds Orbital eigenvalues (eV) -42.67134 -41.42195 -39.63290 -38.89270 -38.06505 -35.75893 -35.14680 -34.89295 -34.06020 -32.88620 -32.31259 -31.24132 -29.32000 -28.26735 -26.90685 -25.46668 -24.00375 -23.26832 -21.86533 -21.04264 -20.39858 -18.78225 -18.65256 -18.14140 -17.81046 -17.39176 -17.01348 -16.73079 -16.05962 -16.02592 -15.85446 -15.69840 -15.61213 -15.47199 -15.25684 -15.09479 -14.94181 -14.51924 -14.33161 -13.96710 -13.53809 -13.43461 -13.30021 -13.10639 -13.06668 -12.87328 -12.65219 -12.44049 -12.16835 -11.46187 -11.34985 -11.05148 -10.97432 -10.93319 -10.60408 -10.47893 -10.11269 -9.91828 -9.85704 -8.94924 -6.43358 -2.03074 -0.32685 0.89418 1.09302 1.70941 1.85424 2.56075 2.58695 2.73205 2.83257 3.01765 3.28741 3.41730 3.49828 3.68243 3.69677 3.77576 3.90800 3.99038 4.03337 4.05201 4.07076 4.16271 4.27014 4.31662 4.43501 4.52303 4.61520 4.69804 4.77991 4.82585 4.88685 4.93465 5.00712 5.14231 5.37675 5.59343 5.90276 6.08191 6.52988 6.71476 6.88134 6.94974 7.73115 8.02856 Molecular weight = 310.14amu Principal moments of inertia in cm(-1) A = 0.013272 B = 0.006005 C = 0.004842 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2109.189539 B = 4661.767162 C = 5780.810836 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.470 3.530 3 O -0.733 6.733 4 C 0.035 3.965 5 N -0.463 5.463 6 C 0.155 3.845 7 C -0.227 4.227 8 C 0.063 3.937 9 C -0.316 4.316 10 C 0.597 3.403 11 O -0.562 6.562 12 N -0.607 5.607 13 C 0.091 3.909 14 C -0.109 4.109 15 C -0.172 4.172 16 C 0.406 3.594 17 O -0.766 6.766 18 O -0.793 6.793 19 C -0.216 4.216 20 C 0.157 3.843 21 C 0.510 3.490 22 O -0.617 6.617 23 H 0.081 0.919 24 H 0.142 0.858 25 H 0.191 0.809 26 H 0.208 0.792 27 H 0.191 0.809 28 H 0.064 0.936 29 H 0.147 0.853 30 H 0.123 0.877 31 H 0.146 0.854 32 H 0.050 0.950 33 H 0.106 0.894 34 H 0.207 0.793 35 H 0.325 0.675 36 H 0.316 0.684 37 H 0.057 0.943 38 H 0.145 0.855 39 H 0.172 0.828 40 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.658 -21.477 -6.842 28.028 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 -0.623 6.623 2 C 0.308 3.692 3 O -0.651 6.651 4 C -0.090 4.090 5 N -0.168 5.168 6 C 0.025 3.975 7 C -0.248 4.248 8 C 0.040 3.960 9 C -0.323 4.323 10 C 0.385 3.615 11 O -0.439 6.439 12 N -0.339 5.339 13 C -0.029 4.029 14 C -0.146 4.146 15 C -0.209 4.209 16 C 0.386 3.614 17 O -0.598 6.598 18 O -0.624 6.624 19 C -0.254 4.254 20 C 0.034 3.966 21 C 0.315 3.685 22 O -0.504 6.504 23 H 0.100 0.900 24 H 0.159 0.841 25 H 0.208 0.792 26 H 0.225 0.775 27 H 0.208 0.792 28 H 0.083 0.917 29 H 0.164 0.836 30 H 0.141 0.859 31 H 0.164 0.836 32 H 0.069 0.931 33 H 0.124 0.876 34 H 0.224 0.776 35 H 0.158 0.842 36 H 0.148 0.852 37 H 0.076 0.924 38 H 0.163 0.837 39 H 0.189 0.811 40 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -16.652 -22.128 -7.061 28.580 hybrid contribution 2.180 2.335 2.004 3.771 sum -14.472 -19.793 -5.057 25.036 Atomic orbital electron populations 1.90582 1.18753 1.90971 1.62021 1.19092 0.86708 0.87761 0.75687 1.90657 1.74497 1.36084 1.63817 1.22934 0.93062 0.87383 1.05601 1.45165 1.36220 1.27481 1.07906 1.23060 0.92699 0.92555 0.89199 1.21152 1.02781 0.99640 1.01266 1.22287 0.91090 0.93961 0.88657 1.20479 1.10217 1.04795 0.96800 1.17812 0.80770 0.79032 0.83886 1.90752 1.56349 1.36411 1.60437 1.47962 1.16880 1.49873 1.19150 1.22576 0.94990 0.92350 0.92996 1.21893 0.96843 1.00255 0.95582 1.22326 1.03773 1.03723 0.91089 1.31404 0.98976 0.72223 0.58791 1.93402 1.70146 1.57209 1.39082 1.93563 1.75296 1.62409 1.31159 1.23044 1.02239 0.93920 1.06167 1.21913 1.05348 0.93299 0.76044 1.17370 0.83496 0.84872 0.82755 1.90898 1.62207 1.65240 1.32092 0.90024 0.84069 0.79179 0.77502 0.79176 0.91743 0.83558 0.85865 0.83648 0.93114 0.87607 0.77627 0.84181 0.85179 0.92397 0.83748 0.81082 0.85005 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -48.38 17.33 19.05 0.33 -48.05 16 2 C 0.47 30.54 8.12 71.23 0.58 31.12 16 3 O -0.73 -53.47 18.00 19.05 0.34 -53.12 16 4 C 0.03 1.69 5.87 85.63 0.50 2.19 16 5 N -0.46 -19.17 2.07 -653.77 -1.35 -20.52 16 6 C 0.16 4.19 10.25 83.56 0.86 5.04 16 7 C -0.23 -3.88 9.99 21.99 0.22 -3.66 16 8 C 0.06 1.18 9.35 22.83 0.21 1.40 16 9 C -0.32 -10.23 3.71 -19.79 -0.07 -10.30 16 10 C 0.60 18.35 6.61 86.56 0.57 18.92 16 11 O -0.56 -21.21 16.51 -4.17 -0.07 -21.28 16 12 N -0.61 -11.60 2.23 -821.31 -1.83 -13.43 16 13 C 0.09 1.22 5.87 86.49 0.51 1.73 16 14 C -0.11 -1.27 5.71 30.22 0.17 -1.09 16 15 C -0.17 -4.62 4.61 29.76 0.14 -4.49 16 16 C 0.41 9.47 4.83 28.61 0.14 9.61 16 17 O -0.77 -32.74 17.78 -127.47 -2.27 -35.01 16 18 O -0.79 -42.27 16.84 -127.47 -2.15 -44.41 16 19 C -0.22 -4.70 5.75 29.59 0.17 -4.53 16 20 C 0.16 1.85 5.47 87.57 0.48 2.33 16 21 C 0.51 23.34 7.43 85.16 0.63 23.97 16 22 O -0.62 -36.06 16.11 -4.96 -0.08 -36.14 16 23 H 0.08 4.33 7.39 -2.39 -0.02 4.31 16 24 H 0.14 5.38 8.00 -2.39 -0.02 5.36 16 25 H 0.19 3.78 8.02 -2.91 -0.02 3.75 16 26 H 0.21 1.21 8.06 -2.91 -0.02 1.18 16 27 H 0.19 1.48 8.06 -2.91 -0.02 1.46 16 28 H 0.06 1.45 5.96 -2.39 -0.01 1.43 16 29 H 0.15 0.24 8.14 -2.39 -0.02 0.22 16 30 H 0.12 1.42 8.14 -2.39 -0.02 1.40 16 31 H 0.15 -0.15 7.32 -2.38 -0.02 -0.16 16 32 H 0.05 2.04 7.48 -2.39 -0.02 2.02 16 33 H 0.11 3.41 7.91 -2.38 -0.02 3.39 16 34 H 0.21 1.76 7.36 -2.39 -0.02 1.74 16 35 H 0.32 13.22 8.90 -74.06 -0.66 12.56 16 36 H 0.32 15.54 8.90 -74.06 -0.66 14.88 16 37 H 0.06 2.05 8.14 -2.38 -0.02 2.03 16 38 H 0.14 2.63 8.14 -2.39 -0.02 2.61 16 39 H 0.17 -0.41 8.07 -2.39 -0.02 -0.43 16 40 H 0.13 1.64 7.24 -2.39 -0.02 1.63 16 Total: -1.00 -136.74 341.65 -3.59 -140.32 By element: Atomic # 1 Polarization: 61.03 SS G_CDS: -1.63 Total: 59.41 kcal Atomic # 6 Polarization: 67.14 SS G_CDS: 5.11 Total: 72.25 kcal Atomic # 7 Polarization: -30.78 SS G_CDS: -3.18 Total: -33.96 kcal Atomic # 8 Polarization: -234.13 SS G_CDS: -3.89 Total: -238.02 kcal Total: -136.74 -3.59 -140.32 kcal The number of atoms in the molecule is 40 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. REAL300009850732.mol2 41 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 8.088 kcal (2) G-P(sol) polarization free energy of solvation -136.738 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -128.650 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.586 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.324 kcal (6) G-S(sol) free energy of system = (1) + (5) -132.236 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.91 seconds