Wall clock time and date at job start Mon Jan 13 2020 22:00:01 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 1.21923 * 1 3 3 O 1.21926 * 119.99681 * 2 1 4 4 C 1.50700 * 120.00235 * 179.72689 * 2 1 3 5 5 H 1.09002 * 109.46714 * 19.99587 * 4 2 1 6 6 C 1.52999 * 109.47128 * 259.99716 * 4 2 1 7 7 C 1.52995 * 109.47236 * 179.97438 * 6 4 2 8 8 C 1.52995 * 109.47190 * 59.99824 * 7 6 4 9 9 C 1.52999 * 109.47467 * 300.00459 * 8 7 6 10 10 H 1.09002 * 109.46870 * 300.00041 * 9 8 7 11 11 C 1.50701 * 109.47438 * 179.97438 * 9 8 7 12 12 O 1.21286 * 119.99636 * 240.00211 * 11 9 8 13 13 N 1.34769 * 120.00003 * 59.99675 * 11 9 8 14 14 C 1.39678 * 119.99793 * 174.73123 * 13 11 9 15 15 C 1.37845 * 119.64902 * 146.38601 * 14 13 11 16 16 C 1.40284 * 119.56827 * 179.97438 * 15 14 13 17 17 C 1.40769 * 120.97393 * 180.02562 * 16 15 14 18 18 C 1.35725 * 119.99303 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84735 * 0.02562 * 18 17 16 20 Xx 1.56999 * 119.72129 * 179.97438 * 19 18 17 21 20 O 1.42007 * 119.99891 * 359.97438 * 20 19 18 22 21 O 1.41996 * 120.00242 * 179.97438 * 20 19 18 23 22 C 1.38436 * 120.55685 * 359.97438 * 19 18 17 24 23 C 1.40172 * 119.50438 * 359.95881 * 23 19 18 25 24 C 1.40761 * 120.98825 * 180.02562 * 24 23 19 26 25 C 1.35861 * 119.90189 * 179.76441 * 25 24 23 27 26 C 1.52999 * 109.46906 * 139.99664 * 4 2 1 28 27 H 1.08995 * 109.47063 * 300.00226 * 6 4 2 29 28 H 1.09008 * 109.46817 * 59.99988 * 6 4 2 30 29 H 1.09002 * 109.46806 * 299.99993 * 7 6 4 31 30 H 1.09001 * 109.47292 * 180.02562 * 7 6 4 32 31 H 1.09000 * 109.47423 * 179.97438 * 8 7 6 33 32 H 1.09004 * 109.46872 * 59.99868 * 8 7 6 34 33 H 0.96995 * 120.00178 * 354.72357 * 13 11 9 35 34 H 1.08006 * 120.21369 * 359.97438 * 15 14 13 36 35 H 1.08000 * 120.00484 * 359.97438 * 17 16 15 37 36 H 1.08004 * 119.57624 * 179.97438 * 18 17 16 38 37 H 0.96694 * 113.99717 * 180.02562 * 21 20 19 39 38 H 0.96696 * 114.00089 * 179.97438 * 22 20 19 40 39 H 1.08000 * 120.24249 * 180.02562 * 23 19 18 41 40 H 1.07998 * 120.04718 * 0.04972 * 25 24 23 42 41 H 1.08004 * 119.55614 * 180.27861 * 26 25 24 43 42 H 1.08996 * 109.47617 * 299.99670 * 27 4 2 44 43 H 1.08993 * 109.47268 * 60.00414 * 27 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 1 1.3181 -2.1042 -0.3414 6 6 2.4448 -1.6147 1.4283 7 6 3.2093 -2.9399 1.4347 8 6 4.4211 -2.8341 0.5068 9 6 3.9492 -2.5245 -0.9152 10 1 3.2941 -3.3234 -1.2627 11 6 5.1429 -2.4197 -1.8291 12 8 5.3603 -1.3868 -2.4265 13 7 5.9688 -3.4736 -1.9824 14 6 7.0105 -3.4152 -2.9111 15 6 8.1972 -4.0646 -2.6463 16 6 9.2421 -4.0053 -3.5805 17 6 10.4662 -4.6577 -3.3407 18 6 11.4636 -4.5877 -4.2585 19 6 11.2938 -3.8687 -5.4533 20 8 13.6906 -4.4713 -6.2298 21 8 12.3001 -3.0800 -7.7063 22 6 10.1021 -3.2162 -5.7187 23 6 9.0587 -3.2772 -4.7847 24 6 7.8338 -2.6259 -5.0229 25 6 6.8356 -2.7035 -4.1044 26 6 3.1847 -1.1986 -0.9216 27 1 3.0993 -0.8155 1.7759 28 1 1.5813 -1.6905 2.0893 29 1 2.5542 -3.7389 1.0873 30 1 3.5451 -3.1607 2.4479 31 1 4.9660 -3.7781 0.5118 32 1 5.0761 -2.0351 0.8543 33 1 5.8399 -4.2725 -1.4477 34 1 8.3218 -4.6154 -1.7257 35 1 10.6117 -5.2140 -2.4264 36 1 12.4002 -5.0905 -4.0674 37 1 14.3512 -4.3746 -6.9292 38 1 13.0750 -3.0977 -8.2844 39 1 9.9769 -2.6653 -6.6392 40 1 7.6860 -2.0692 -5.9364 41 1 5.8964 -2.2054 -4.2950 42 1 2.8485 -0.9781 -1.9347 43 1 3.8393 -0.3995 -0.5740 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=WATER REAL300009850719.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 22:00:01 Heat of formation + Delta-G solvation = -71.901169 kcal Electronic energy + Delta-G solvation = -28846.027198 eV Core-core repulsion = 24474.661004 eV Total energy + Delta-G solvation = -4371.366194 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 = 1.34 seconds Orbital eigenvalues (eV) -42.26007 -41.33410 -40.12922 -38.36344 -37.63455 -35.62777 -34.92548 -34.00453 -33.15823 -32.58568 -32.36630 -31.68547 -31.22079 -29.68460 -25.37951 -24.89946 -24.50699 -23.48083 -23.32465 -21.91014 -20.83279 -20.01152 -19.19909 -18.58557 -17.96624 -17.34379 -16.87798 -16.40779 -16.31582 -16.21689 -15.84293 -15.74125 -15.61239 -15.41504 -15.19407 -15.15600 -15.07516 -14.75102 -14.70546 -14.43119 -14.06662 -13.95399 -13.48772 -13.37559 -13.18665 -12.97086 -12.33857 -12.29886 -12.09233 -11.73178 -11.62114 -11.58445 -11.35179 -11.30899 -11.22784 -11.18216 -10.78713 -10.41117 -10.31441 -10.21508 -9.78892 -9.43637 -9.07639 -6.59977 -2.86478 -1.10682 -0.65375 0.51812 1.18636 1.61585 1.85743 2.64461 2.86366 3.00298 3.09816 3.28276 3.41862 3.45218 3.63550 3.65520 3.79301 3.90081 4.01615 4.12618 4.21279 4.27951 4.29189 4.37350 4.45777 4.47162 4.50643 4.52741 4.60320 4.63795 4.74580 4.82203 4.86075 4.96900 5.07091 5.08891 5.11634 5.15982 5.21406 5.22245 5.23988 5.31087 5.43153 5.55878 5.66138 6.31427 6.39907 6.58310 7.03259 8.00341 8.31701 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.027776 B = 0.002241 C = 0.002118 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1007.830584 B =12488.991921 C =13218.161640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.751 6.751 2 C 0.465 3.535 3 O -0.738 6.738 4 C -0.137 4.137 5 H 0.075 0.925 6 C -0.102 4.102 7 C -0.102 4.102 8 C -0.102 4.102 9 C -0.095 4.095 10 H 0.133 0.867 11 C 0.525 3.475 12 O -0.554 6.554 13 N -0.653 5.653 14 C 0.171 3.829 15 C -0.113 4.113 16 C -0.033 4.033 17 C -0.008 4.008 18 C -0.120 4.120 19 C 0.320 3.680 20 O -0.732 6.732 21 O -0.758 6.758 22 C -0.079 4.079 23 C -0.037 4.037 24 C -0.076 4.076 25 C -0.114 4.114 26 C -0.066 4.066 27 H 0.040 0.960 28 H 0.045 0.955 29 H 0.086 0.914 30 H 0.095 0.905 31 H 0.125 0.875 32 H 0.057 0.943 33 H 0.438 0.562 34 H 0.195 0.805 35 H 0.230 0.770 36 H 0.184 0.816 37 H 0.334 0.666 38 H 0.331 0.669 39 H 0.173 0.827 40 H 0.153 0.847 41 H 0.126 0.874 42 H 0.031 0.969 43 H 0.040 0.960 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.393 -23.509 -0.280 30.477 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 -0.671 6.671 2 C 0.306 3.694 3 O -0.657 6.657 4 C -0.158 4.158 5 H 0.094 0.906 6 C -0.140 4.140 7 C -0.139 4.139 8 C -0.140 4.140 9 C -0.116 4.116 10 H 0.151 0.849 11 C 0.315 3.685 12 O -0.430 6.430 13 N -0.300 5.300 14 C 0.076 3.924 15 C -0.133 4.133 16 C -0.033 4.033 17 C -0.025 4.025 18 C -0.137 4.137 19 C 0.314 3.686 20 O -0.564 6.564 21 O -0.589 6.589 22 C -0.096 4.096 23 C -0.037 4.037 24 C -0.095 4.095 25 C -0.134 4.134 26 C -0.105 4.105 27 H 0.059 0.941 28 H 0.064 0.936 29 H 0.104 0.896 30 H 0.113 0.887 31 H 0.143 0.857 32 H 0.075 0.925 33 H 0.280 0.720 34 H 0.212 0.788 35 H 0.246 0.754 36 H 0.201 0.799 37 H 0.169 0.831 38 H 0.165 0.835 39 H 0.190 0.810 40 H 0.171 0.829 41 H 0.144 0.856 42 H 0.050 0.950 43 H 0.058 0.942 Dipole moment (debyes) X Y Z Total from point charges 18.090 -22.478 0.372 28.856 hybrid contribution 1.223 1.013 -2.254 2.757 sum 19.313 -21.466 -1.882 28.936 Atomic orbital electron populations 1.90555 1.20762 1.91911 1.63833 1.19529 0.85949 0.89329 0.74605 1.90559 1.74371 1.37781 1.62953 1.21904 0.97385 0.98018 0.98498 0.90621 1.21367 0.99454 0.99623 0.93524 1.21514 0.96448 0.94743 1.01235 1.21613 0.98110 1.03891 0.90355 1.21407 0.93928 0.99164 0.97071 0.84926 1.21089 0.83652 0.82402 0.81400 1.90764 1.73174 1.30798 1.48306 1.43412 1.28365 1.18846 1.39425 1.18040 0.88933 0.96888 0.88560 1.21227 0.88186 1.03030 1.00864 1.18339 0.95803 0.96241 0.92957 1.21582 0.86510 0.96531 0.97859 1.21430 1.04295 1.00720 0.87251 1.28653 0.62457 1.06910 0.70594 1.93440 1.40544 1.80343 1.42074 1.93453 1.35903 1.81590 1.47965 1.21814 0.86621 0.98746 1.02452 1.17630 0.91724 1.01576 0.92802 1.20985 0.90207 0.97771 1.00527 1.21079 1.00569 0.99076 0.92656 1.20927 0.95316 0.96872 0.97371 0.94127 0.93581 0.89584 0.88693 0.85688 0.92458 0.72029 0.78755 0.75377 0.79923 0.83143 0.83468 0.80960 0.82904 0.85646 0.95043 0.94160 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.75 -56.30 18.00 19.04 0.34 -55.95 16 2 C 0.47 31.47 6.99 71.24 0.50 31.97 16 3 O -0.74 -55.09 17.29 19.04 0.33 -54.76 16 4 C -0.14 -6.49 2.58 -11.54 -0.03 -6.52 16 5 H 0.08 3.31 8.14 -2.39 -0.02 3.29 16 6 C -0.10 -3.82 5.18 30.59 0.16 -3.66 16 7 C -0.10 -2.11 5.92 30.59 0.18 -1.93 16 8 C -0.10 -1.68 5.10 30.59 0.16 -1.53 16 9 C -0.09 -2.18 2.54 -11.52 -0.03 -2.21 16 10 H 0.13 2.27 8.14 -2.39 -0.02 2.25 16 11 C 0.53 11.49 6.87 87.66 0.60 12.10 16 12 O -0.55 -18.18 13.66 -3.05 -0.04 -18.22 16 13 N -0.65 -6.65 5.24 -303.58 -1.59 -8.24 16 14 C 0.17 1.86 6.25 38.24 0.24 2.10 16 15 C -0.11 -0.36 9.69 22.67 0.22 -0.14 16 16 C -0.03 -0.17 5.74 -21.25 -0.12 -0.29 16 17 C -0.01 0.00 9.73 22.31 0.22 0.21 16 18 C -0.12 -1.00 9.65 22.23 0.21 -0.79 16 19 C 0.32 5.73 9.78 22.86 0.22 5.96 16 20 O -0.73 -24.59 17.20 -127.47 -2.19 -26.78 16 21 O -0.76 -27.42 17.19 -127.47 -2.19 -29.61 16 22 C -0.08 -1.16 9.49 22.79 0.22 -0.94 16 23 C -0.04 -0.40 5.74 -21.28 -0.12 -0.52 16 24 C -0.08 -1.00 9.74 22.33 0.22 -0.78 16 25 C -0.11 -1.83 8.55 22.16 0.19 -1.64 16 26 C -0.07 -2.72 3.50 30.61 0.11 -2.62 16 27 H 0.04 1.66 8.14 -2.39 -0.02 1.65 16 28 H 0.05 1.81 8.14 -2.38 -0.02 1.79 16 29 H 0.09 1.46 8.14 -2.39 -0.02 1.44 16 30 H 0.09 1.46 8.14 -2.39 -0.02 1.44 16 31 H 0.12 0.56 7.46 -2.39 -0.02 0.55 16 32 H 0.06 1.15 8.14 -2.39 -0.02 1.13 16 33 H 0.44 0.31 8.09 -92.71 -0.75 -0.44 16 34 H 0.20 -1.19 8.06 -2.91 -0.02 -1.21 16 35 H 0.23 -2.25 8.06 -2.91 -0.02 -2.28 16 36 H 0.18 1.43 7.73 -2.91 -0.02 1.41 16 37 H 0.33 9.86 8.90 -74.06 -0.66 9.20 16 38 H 0.33 10.49 8.90 -74.06 -0.66 9.83 16 39 H 0.17 2.80 7.73 -2.91 -0.02 2.78 16 40 H 0.15 1.65 8.06 -2.91 -0.02 1.62 16 41 H 0.13 2.71 6.41 -2.91 -0.02 2.70 16 42 H 0.03 1.42 8.10 -2.39 -0.02 1.40 16 43 H 0.04 1.91 7.83 -2.39 -0.02 1.89 16 Total: -1.00 -119.74 363.95 -4.60 -124.35 By element: Atomic # 1 Polarization: 42.85 SS G_CDS: -2.39 Total: 40.45 kcal Atomic # 6 Polarization: 25.62 SS G_CDS: 3.14 Total: 28.76 kcal Atomic # 7 Polarization: -6.65 SS G_CDS: -1.59 Total: -8.24 kcal Atomic # 8 Polarization: -181.57 SS G_CDS: -3.75 Total: -185.32 kcal Total: -119.74 -4.60 -124.35 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. REAL300009850719.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 52.446 kcal (2) G-P(sol) polarization free energy of solvation -119.744 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -67.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.602 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.347 kcal (6) G-S(sol) free energy of system = (1) + (5) -71.901 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds