Wall clock time and date at job start Mon Jan 13 2020 17:46:22 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 1.53003 * 1 3 3 O 1.42904 * 109.47327 * 2 1 4 4 C 1.42901 * 113.99875 * 267.42618 * 3 2 1 5 5 C 1.53002 * 109.46852 * 98.12015 * 4 3 2 6 6 C 1.50692 * 109.46747 * 218.12020 * 4 3 2 7 7 O 1.21294 * 120.00269 * 359.97438 * 6 4 3 8 8 N 1.34779 * 120.00070 * 180.02562 * 6 4 3 9 9 C 1.39927 * 120.00368 * 184.95612 * 8 6 4 10 10 C 1.38852 * 120.06738 * 34.48815 * 9 8 6 11 11 C 1.38136 * 119.92726 * 180.02562 * 10 9 8 12 12 C 1.38254 * 120.07149 * 0.02562 * 11 10 9 13 13 C 1.38312 * 120.14327 * 359.97438 * 12 11 10 14 Xx 1.80989 * 119.96607 * 180.02562 * 13 12 11 15 14 F 9.02761 * 164.64493 * 200.18129 * 4 1 2 16 15 F 1.60999 * 90.00233 * 315.00147 * 14 13 12 17 16 F 1.60998 * 90.00110 * 134.99781 * 14 13 12 18 17 F 1.61005 * 90.00315 * 44.99906 * 14 13 12 19 18 F 1.60995 * 90.00028 * 224.99952 * 14 13 12 20 19 C 1.38089 * 120.06460 * 359.67905 * 13 12 11 21 20 C 1.50701 * 109.47015 * 120.00367 * 2 1 3 22 21 O 1.21921 * 120.00069 * 64.99204 * 21 2 1 23 22 O 1.21921 * 119.99697 * 245.00140 * 21 2 1 24 23 H 1.08998 * 109.46823 * 58.94075 * 1 2 3 25 24 H 1.08996 * 109.47553 * 178.94450 * 1 2 3 26 25 H 1.08996 * 109.46748 * 298.94736 * 1 2 3 27 26 H 1.09005 * 109.46680 * 240.00028 * 2 1 3 28 27 H 1.08996 * 109.47140 * 338.12280 * 4 3 2 29 28 H 1.09000 * 109.47026 * 176.37232 * 5 4 3 30 29 H 1.08990 * 109.47296 * 296.37639 * 5 4 3 31 30 H 1.09006 * 109.46910 * 56.38000 * 5 4 3 32 31 H 0.97000 * 119.99601 * 4.95750 * 8 6 4 33 32 H 1.07998 * 120.03710 * 359.97438 * 10 9 8 34 33 H 1.08005 * 119.96072 * 180.02562 * 11 10 9 35 34 H 1.08003 * 119.93059 * 179.97438 * 12 11 10 36 35 H 1.08003 * 120.03434 * 180.02562 * 20 13 12 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 8 2.0064 1.3473 0.0000 4 6 2.2555 1.8757 -1.3042 5 6 1.0578 2.7166 -1.7509 6 6 3.4902 2.7388 -1.2690 7 8 4.0970 2.8873 -0.2293 8 7 3.9197 3.3467 -2.3926 9 6 5.1218 4.0629 -2.3849 10 6 6.1835 3.6318 -1.6006 11 6 7.3687 4.3413 -1.5948 12 6 7.4983 5.4799 -2.3683 13 6 6.4426 5.9120 -3.1506 14 9 6.7748 8.7271 -5.0634 15 9 7.3015 8.1652 -2.9196 16 9 5.9342 6.6403 -5.4042 17 9 8.0671 6.9006 -4.6512 18 9 5.1685 7.9049 -3.6725 19 6 5.2577 5.2031 -3.1663 20 6 2.0323 -0.7105 1.2304 21 8 1.8147 -1.9009 1.3785 22 8 2.6562 -0.0948 2.0779 23 1 -0.3633 0.5302 -0.8803 24 1 -0.3634 -1.0274 -0.0189 25 1 -0.3633 0.4974 0.8993 26 1 1.8933 -0.5139 -0.8901 27 1 2.4054 1.0554 -2.0060 28 1 1.2739 3.1720 -2.7173 29 1 0.1784 2.0788 -1.8383 30 1 0.8681 3.4983 -1.0152 31 1 3.3955 3.2877 -3.2066 32 1 6.0824 2.7432 -0.9952 33 1 8.1949 4.0062 -0.9853 34 1 8.4258 6.0331 -2.3617 35 1 4.4338 5.5407 -3.7776 RHF calculation, no. of doubly occupied orbitals= 63 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300000674690.mol2 36 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 17:46:22 Heat of formation + Delta-G solvation = 199.752730 kcal Electronic energy + Delta-G solvation = -30632.677303 eV Core-core repulsion = 25027.515802 eV Total energy + Delta-G solvation = -5605.161501 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 36.44 seconds Orbital eigenvalues (eV) -43.15725 -42.99569 -42.95246 -42.83236 -42.53164 -41.44089 -39.58165 -38.01717 -36.34161 -35.50464 -32.33869 -32.20213 -31.94532 -30.36258 -29.65609 -25.13303 -23.73707 -23.36998 -22.73325 -20.62424 -18.77268 -18.35043 -17.40944 -17.06937 -16.32057 -16.02603 -15.56347 -15.06072 -14.80273 -14.62794 -14.28019 -14.07537 -13.90111 -13.85294 -13.53303 -13.30740 -13.26647 -13.06442 -12.99060 -12.92182 -12.88454 -12.85207 -12.69108 -12.67532 -12.61038 -12.51532 -12.43650 -12.36454 -11.91462 -11.41525 -11.35004 -11.19854 -11.17857 -10.77205 -10.72597 -10.26843 -10.14451 -10.03541 -9.30590 -9.21539 -7.70208 -7.57683 -7.06119 -4.07287 -3.57020 -2.55508 -0.09451 -0.01445 2.07976 2.13218 2.58267 3.37992 3.68423 3.78763 3.93778 4.13501 4.22394 4.45955 4.63523 4.81913 4.92671 4.98082 5.17138 5.21529 5.24682 5.34189 5.39914 5.54160 5.77523 5.81766 5.89766 6.06193 6.21313 6.38089 6.63204 6.70152 6.84915 7.57966 7.78464 10.43488 10.86828 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.025449 B = 0.002779 C = 0.002620 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1099.969043 B =10072.440768 C =10684.520199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C 0.015 3.985 3 O -0.321 6.321 4 C 0.068 3.932 5 C -0.171 4.171 6 C 0.511 3.489 7 O -0.465 6.465 8 N -0.672 5.672 9 C 0.221 3.779 10 C -0.106 4.106 11 C -0.036 4.036 12 C -0.129 4.129 13 C 0.389 3.611 14 F -0.143 7.143 15 F -0.159 7.159 16 F -0.177 7.177 17 F -0.169 7.169 18 F -0.161 7.161 19 C -0.155 4.155 20 C 0.498 3.502 21 O -0.694 6.694 22 O -0.668 6.668 23 H 0.043 0.957 24 H 0.068 0.932 25 H 0.058 0.942 26 H 0.056 0.944 27 H 0.091 0.909 28 H 0.063 0.937 29 H 0.078 0.922 30 H 0.073 0.927 31 H 0.420 0.580 32 H 0.178 0.822 33 H 0.186 0.814 34 H 0.179 0.821 35 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.548 10.834 -14.306 19.102 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 -0.210 4.210 2 C -0.045 4.045 3 O -0.238 6.238 4 C 0.006 3.994 5 C -0.229 4.229 6 C 0.299 3.701 7 O -0.333 6.333 8 N -0.321 5.321 9 C 0.124 3.876 10 C -0.126 4.126 11 C -0.054 4.054 12 C -0.147 4.147 13 C 0.382 3.618 14 F -0.143 7.143 15 F -0.157 7.157 16 F -0.175 7.175 17 F -0.167 7.167 18 F -0.159 7.159 19 C -0.175 4.175 20 C 0.332 3.668 21 O -0.611 6.611 22 O -0.581 6.581 23 H 0.062 0.938 24 H 0.087 0.913 25 H 0.077 0.923 26 H 0.074 0.926 27 H 0.109 0.891 28 H 0.082 0.918 29 H 0.097 0.903 30 H 0.092 0.908 31 H 0.258 0.742 32 H 0.195 0.805 33 H 0.203 0.797 34 H 0.196 0.804 35 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 7.038 10.721 -12.915 18.201 hybrid contribution -0.469 1.321 -2.009 2.449 sum 6.569 12.042 -14.924 20.270 Atomic orbital electron populations 1.22059 0.95824 1.02165 1.00963 1.24030 0.94570 0.81250 1.04650 1.88288 1.85322 1.29279 1.20884 1.21951 0.90864 0.96055 0.90545 1.22379 0.98218 1.01231 1.01039 1.21486 0.86765 0.79616 0.82268 1.90824 1.55591 1.57455 1.29459 1.43930 1.21518 1.51248 1.15422 1.17231 0.87713 0.87318 0.95357 1.21979 0.90269 1.02076 0.98291 1.21326 0.99133 0.89553 0.95364 1.21810 1.00195 0.96566 0.96169 1.26342 0.95155 0.58832 0.81497 1.99999 1.29371 1.99934 1.84975 1.99922 1.52786 1.97411 1.65588 1.99920 1.47442 1.87695 1.82450 1.99918 1.28377 1.94096 1.94309 1.99921 1.18816 1.97416 1.99758 1.21260 0.98365 0.92514 1.05393 1.18011 0.79498 0.85461 0.83855 1.90684 1.68876 1.19359 1.82209 1.90676 1.49028 1.71995 1.46444 0.93791 0.91287 0.92292 0.92590 0.89099 0.91849 0.90301 0.90830 0.74160 0.80508 0.79740 0.80412 0.80091 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 871. 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 -0.15 -2.98 9.51 37.16 0.35 -2.63 16 2 C 0.01 0.34 3.22 -27.88 -0.09 0.25 16 3 O -0.32 -6.95 8.69 -64.70 -0.56 -7.51 16 4 C 0.07 0.95 3.20 -27.89 -0.09 0.86 16 5 C -0.17 -1.72 9.47 37.16 0.35 -1.37 16 6 C 0.51 6.61 6.97 -10.99 -0.08 6.54 16 7 O -0.47 -8.19 14.26 -14.37 -0.20 -8.39 16 8 N -0.67 -5.13 5.25 -9.86 -0.05 -5.18 16 9 C 0.22 1.65 6.26 -83.69 -0.52 1.12 16 10 C -0.11 -0.76 8.65 -39.39 -0.34 -1.10 16 11 C -0.04 -0.16 10.04 -39.61 -0.40 -0.56 16 12 C -0.13 -0.79 8.62 -39.55 -0.34 -1.13 16 13 C 0.39 3.53 4.82 -39.61 -0.19 3.34 16 14 F -0.14 -2.64 16.66 2.25 0.04 -2.60 16 15 F -0.16 -2.37 15.31 2.25 0.03 -2.34 16 16 F -0.18 -2.62 15.29 2.25 0.03 -2.58 16 17 F -0.17 -2.46 15.30 2.25 0.03 -2.43 16 18 F -0.16 -2.46 15.33 2.25 0.03 -2.43 16 19 C -0.15 -1.14 8.53 -39.39 -0.34 -1.48 16 20 C 0.50 15.94 7.41 36.01 0.27 16.21 16 21 O -0.69 -23.98 17.95 -20.23 -0.36 -24.34 16 22 O -0.67 -23.93 17.40 -26.61 -0.46 -24.39 16 23 H 0.04 0.65 6.24 -51.93 -0.32 0.33 16 24 H 0.07 1.36 8.14 -51.93 -0.42 0.93 16 25 H 0.06 1.21 8.14 -51.93 -0.42 0.78 16 26 H 0.06 1.16 7.27 -51.93 -0.38 0.79 16 27 H 0.09 1.04 7.22 -51.93 -0.38 0.66 16 28 H 0.06 0.37 7.36 -51.93 -0.38 -0.01 16 29 H 0.08 0.78 6.27 -51.93 -0.33 0.46 16 30 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 31 H 0.42 1.66 8.05 -40.82 -0.33 1.33 16 32 H 0.18 1.57 6.49 -52.49 -0.34 1.23 16 33 H 0.19 0.23 8.06 -52.48 -0.42 -0.19 16 34 H 0.18 0.90 7.39 -52.48 -0.39 0.51 16 35 H 0.18 1.15 7.39 -52.48 -0.39 0.76 16 LS Contribution 324.31 15.07 4.89 4.89 Total: -1.00 -46.34 324.31 -2.92 -49.26 By element: Atomic # 1 Polarization: 12.91 SS G_CDS: -4.92 Total: 7.99 kcal Atomic # 6 Polarization: 21.47 SS G_CDS: -1.41 Total: 20.05 kcal Atomic # 7 Polarization: -5.13 SS G_CDS: -0.05 Total: -5.18 kcal Atomic # 8 Polarization: -63.04 SS G_CDS: -1.59 Total: -64.63 kcal Atomic # 9 Polarization: -12.55 SS G_CDS: 0.18 Total: -12.37 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -46.34 -2.92 -49.26 kcal The number of atoms in the molecule is 35 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. REAL300000674690.mol2 36 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 249.010 kcal (2) G-P(sol) polarization free energy of solvation -46.340 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.670 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.917 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.257 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.44 seconds