Wall clock time and date at job start Tue Jan 14 2020 13:32:41 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 1.21925 * 1 3 3 O 1.21933 * 119.99721 * 2 1 4 4 C 1.50698 * 120.00338 * 179.72593 * 2 1 3 5 5 C 1.53001 * 109.46713 * 359.97438 * 4 2 1 6 6 C 1.53004 * 109.46943 * 174.99894 * 5 4 2 7 7 N 1.46496 * 109.47197 * 294.55704 * 6 5 4 8 8 C 1.34776 * 119.99620 * 184.93114 * 7 6 5 9 9 O 1.21585 * 120.00241 * 0.02562 * 8 7 6 10 10 N 1.34779 * 119.99744 * 179.97438 * 8 7 6 11 11 C 1.39951 * 119.99913 * 175.30296 * 10 8 7 12 12 C 1.38839 * 120.06621 * 35.43301 * 11 10 8 13 13 C 1.38139 * 119.92830 * 179.97438 * 12 11 10 14 14 C 1.38261 * 120.06627 * 0.02562 * 13 12 11 15 15 C 1.38295 * 120.14464 * 0.02562 * 14 13 12 16 Xx 1.81004 * 119.96749 * 179.97438 * 15 14 13 17 16 F 8.83747 * 144.93362 * 314.57936 * 7 1 2 18 17 F 1.60996 * 89.99621 * 314.99880 * 16 15 14 19 18 F 1.61004 * 89.99965 * 134.99854 * 16 15 14 20 19 F 1.60999 * 89.99831 * 44.99857 * 16 15 14 21 20 F 1.61006 * 89.99933 * 224.99734 * 16 15 14 22 21 C 1.38094 * 120.06820 * 359.69507 * 15 14 13 23 22 C 1.52997 * 109.47547 * 295.00197 * 5 4 2 24 23 C 1.52998 * 117.49841 * 116.46513 * 23 5 4 25 24 C 1.52995 * 59.99993 * 107.48902 * 24 23 5 26 25 H 1.08993 * 109.47276 * 120.00043 * 4 2 1 27 26 H 1.09002 * 109.46911 * 240.00077 * 4 2 1 28 27 H 1.09006 * 109.47209 * 55.00621 * 5 4 2 29 28 H 1.09000 * 109.46861 * 54.55700 * 6 5 4 30 29 H 1.09002 * 109.46876 * 174.55351 * 6 5 4 31 30 H 0.96998 * 120.00196 * 4.92628 * 7 6 5 32 31 H 0.96994 * 120.00458 * 355.30927 * 10 8 7 33 32 H 1.07997 * 120.03971 * 359.94965 * 12 11 10 34 33 H 1.08000 * 119.96722 * 179.97438 * 13 12 11 35 34 H 1.08007 * 119.92851 * 179.97438 * 14 13 12 36 35 H 1.07998 * 120.03704 * 180.02562 * 22 15 14 37 36 H 1.09000 * 115.55147 * 330.75852 * 23 5 4 38 37 H 1.08997 * 117.50187 * 214.98087 * 24 23 5 39 38 H 1.09002 * 117.50154 * 0.02562 * 24 23 5 40 39 H 1.09002 * 117.50154 * 252.50825 * 25 24 23 41 40 H 1.09009 * 117.49627 * 107.49004 * 25 24 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 0.0062 5 6 0.9786 -2.4679 0.0125 6 6 1.7394 -3.7900 -0.1070 7 7 2.3950 -3.8597 -1.4152 8 6 3.0442 -4.9815 -1.7846 9 8 3.0853 -5.9359 -1.0324 10 7 3.6470 -5.0458 -2.9884 11 6 4.4036 -6.1717 -3.3328 12 6 4.0111 -7.4319 -2.9021 13 6 4.7597 -8.5413 -3.2442 14 6 5.8990 -8.3975 -4.0143 15 6 6.2932 -7.1435 -4.4439 16 9 9.1156 -6.7984 -6.3446 17 9 8.5745 -7.9578 -4.4633 18 9 6.9972 -5.9638 -6.4392 19 9 7.3308 -8.2145 -6.3530 20 9 8.2410 -5.7071 -4.5494 21 6 5.5460 -6.0312 -4.1102 22 6 0.1842 -2.4529 1.3200 23 6 -1.3255 -2.2227 1.2268 24 6 -0.7832 -3.6111 1.5721 25 1 2.5995 -1.3670 -0.8834 26 1 2.5995 -1.3584 0.8965 27 1 0.2941 -2.3653 -0.8297 28 1 2.4913 -3.8488 0.6799 29 1 1.0415 -4.6212 -0.0055 30 1 2.3619 -3.0985 -2.0155 31 1 3.5565 -4.3118 -3.6160 32 1 3.1217 -7.5447 -2.3000 33 1 4.4552 -9.5218 -2.9092 34 1 6.4829 -9.2664 -4.2801 35 1 5.8540 -5.0522 -4.4464 36 1 0.7050 -2.0354 2.1817 37 1 -1.7982 -1.6536 2.0272 38 1 -1.7529 -2.0824 0.2339 39 1 -0.8538 -4.3837 0.8066 40 1 -0.8992 -3.9553 2.5999 RHF calculation, no. of doubly occupied orbitals= 68 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 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 REAL300013493707.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:32:41 Heat of formation + Delta-G solvation = 269.788355 kcal Electronic energy + Delta-G solvation = -33489.931224 eV Core-core repulsion = 27701.761598 eV Total energy + Delta-G solvation = -5788.169626 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 42.86 seconds Orbital eigenvalues (eV) -43.15363 -43.03373 -42.90691 -42.84128 -42.58431 -41.54296 -39.78584 -38.26112 -36.44152 -35.64840 -35.01182 -32.22170 -32.05117 -31.62795 -30.22973 -26.59152 -23.93161 -23.77415 -22.50232 -21.73267 -21.14706 -19.92079 -18.92072 -18.09803 -17.72654 -17.35620 -16.54754 -15.83898 -15.52643 -15.14438 -14.97532 -14.77728 -14.41503 -14.24640 -14.12413 -13.93792 -13.85299 -13.55379 -13.40128 -13.29588 -13.19971 -13.05775 -12.95701 -12.92512 -12.92246 -12.69976 -12.62378 -12.58401 -12.46720 -12.35497 -11.61609 -11.42821 -11.24494 -11.17712 -11.02759 -10.81225 -10.70289 -10.67582 -10.33923 -10.19405 -10.13637 -9.59441 -9.47310 -9.37594 -9.06098 -7.58656 -7.48348 -7.04022 -4.08580 -3.59014 -2.60866 -0.14355 -0.06044 1.88046 2.27306 2.73758 3.30820 3.52856 3.67025 3.82769 4.09523 4.18139 4.36538 4.57431 4.89344 5.06982 5.12639 5.14376 5.22483 5.32829 5.33978 5.48286 5.52684 5.71005 5.75340 5.79433 5.93063 6.01446 6.15607 6.17843 6.37447 6.40459 6.53441 6.62103 6.73889 6.87544 6.93455 7.00427 7.42106 7.98117 10.57659 10.95138 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.017060 B = 0.002186 C = 0.002008 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1640.905393 B =12805.405291 C =13943.003365 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.488 3.512 3 O -0.709 6.709 4 C -0.180 4.180 5 C -0.046 4.046 6 C 0.138 3.862 7 N -0.722 5.722 8 C 0.705 3.295 9 O -0.570 6.570 10 N -0.681 5.681 11 C 0.235 3.765 12 C -0.104 4.104 13 C -0.042 4.042 14 C -0.130 4.130 15 C 0.396 3.604 16 F -0.137 7.137 17 F -0.166 7.166 18 F -0.175 7.175 19 F -0.175 7.175 20 F -0.161 7.161 21 C -0.157 4.157 22 C -0.114 4.114 23 C -0.134 4.134 24 C -0.206 4.206 25 H 0.053 0.947 26 H 0.059 0.941 27 H 0.078 0.922 28 H 0.067 0.933 29 H 0.072 0.928 30 H 0.404 0.596 31 H 0.420 0.580 32 H 0.182 0.818 33 H 0.184 0.816 34 H 0.183 0.817 35 H 0.186 0.814 36 H 0.095 0.905 37 H 0.084 0.916 38 H 0.093 0.907 39 H 0.086 0.914 40 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.120 -22.809 -6.126 23.822 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 -0.599 6.599 2 C 0.324 3.676 3 O -0.627 6.627 4 C -0.220 4.220 5 C -0.065 4.065 6 C 0.015 3.985 7 N -0.375 5.375 8 C 0.406 3.594 9 O -0.447 6.447 10 N -0.329 5.329 11 C 0.137 3.863 12 C -0.124 4.124 13 C -0.060 4.060 14 C -0.149 4.149 15 C 0.389 3.611 16 F -0.137 7.137 17 F -0.164 7.164 18 F -0.173 7.173 19 F -0.173 7.173 20 F -0.159 7.159 21 C -0.178 4.178 22 C -0.133 4.133 23 C -0.171 4.171 24 C -0.243 4.243 25 H 0.071 0.929 26 H 0.078 0.922 27 H 0.096 0.904 28 H 0.086 0.914 29 H 0.090 0.910 30 H 0.240 0.760 31 H 0.257 0.743 32 H 0.199 0.801 33 H 0.201 0.799 34 H 0.200 0.800 35 H 0.203 0.797 36 H 0.113 0.887 37 H 0.102 0.898 38 H 0.112 0.888 39 H 0.104 0.896 40 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 2.809 -23.186 -5.307 23.951 hybrid contribution 1.601 0.857 -1.469 2.336 sum 4.410 -22.329 -6.776 23.748 Atomic orbital electron populations 1.90617 1.17445 1.90378 1.61492 1.18207 0.86590 0.86128 0.76688 1.90644 1.74274 1.34715 1.63044 1.22750 0.98798 0.99914 1.00505 1.20679 0.96580 0.91638 0.97577 1.21649 0.96051 0.99252 0.81560 1.45346 1.56077 1.14871 1.21206 1.15826 0.78783 0.84320 0.80486 1.90930 1.65051 1.36330 1.52415 1.42748 1.51479 1.20510 1.18143 1.16864 0.86724 0.87693 0.95045 1.22094 1.02281 0.89411 0.98598 1.21331 0.89615 1.01121 0.93935 1.21927 0.97097 0.96109 0.99753 1.26202 0.58214 0.93591 0.83052 1.99999 1.83501 1.99149 1.31064 1.99922 1.88400 1.96108 1.31990 1.99921 1.60083 1.96971 1.60361 1.99920 1.68041 1.86384 1.62988 1.99921 1.92745 1.87914 1.35359 1.21371 0.91909 1.01627 1.02896 1.21794 0.92655 1.00958 0.97862 1.22637 0.96204 0.95723 1.02578 1.23101 1.07327 0.92485 1.01420 0.92873 0.92234 0.90351 0.91419 0.90960 0.76008 0.74273 0.80054 0.79899 0.80031 0.79703 0.88701 0.89767 0.88836 0.89564 0.89686 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 757. 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 -0.68 -21.50 14.83 -20.23 -0.30 -21.80 16 2 C 0.49 14.68 7.80 36.00 0.28 14.97 16 3 O -0.71 -24.60 18.00 -20.24 -0.36 -24.96 16 4 C -0.18 -3.91 5.14 -27.88 -0.14 -4.05 16 5 C -0.05 -0.80 1.75 -90.62 -0.16 -0.96 16 6 C 0.14 1.85 4.94 -4.04 -0.02 1.83 16 7 N -0.72 -7.93 5.30 -65.22 -0.35 -8.28 16 8 C 0.71 7.09 8.41 -86.92 -0.73 6.36 16 9 O -0.57 -7.05 13.79 5.29 0.07 -6.97 16 10 N -0.68 -4.42 5.34 -14.22 -0.08 -4.50 16 11 C 0.24 1.42 6.29 -83.69 -0.53 0.90 16 12 C -0.10 -0.51 8.70 -39.40 -0.34 -0.85 16 13 C -0.04 -0.11 10.04 -39.61 -0.40 -0.51 16 14 C -0.13 -0.64 8.62 -39.55 -0.34 -0.98 16 15 C 0.40 3.29 4.82 -39.61 -0.19 3.09 16 16 F -0.14 -2.52 16.66 2.25 0.04 -2.48 16 17 F -0.17 -2.40 15.30 2.25 0.03 -2.37 16 18 F -0.18 -2.59 15.30 2.25 0.03 -2.56 16 19 F -0.18 -2.49 15.31 2.25 0.03 -2.45 16 20 F -0.16 -2.46 15.31 2.25 0.03 -2.43 16 21 C -0.16 -1.06 8.54 -39.39 -0.34 -1.39 16 22 C -0.11 -2.03 4.23 -90.62 -0.38 -2.42 16 23 C -0.13 -2.38 8.89 -26.73 -0.24 -2.62 16 24 C -0.21 -2.94 9.64 -26.74 -0.26 -3.19 16 25 H 0.05 1.03 7.00 -51.93 -0.36 0.67 16 26 H 0.06 1.27 8.14 -51.93 -0.42 0.84 16 27 H 0.08 1.46 7.69 -51.93 -0.40 1.06 16 28 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 29 H 0.07 0.93 6.79 -51.93 -0.35 0.57 16 30 H 0.40 4.03 7.55 -40.82 -0.31 3.72 16 31 H 0.42 1.67 8.84 -40.82 -0.36 1.31 16 32 H 0.18 1.02 6.24 -52.49 -0.33 0.69 16 33 H 0.18 -0.18 8.06 -52.49 -0.42 -0.60 16 34 H 0.18 0.70 7.39 -52.48 -0.39 0.32 16 35 H 0.19 1.18 7.39 -52.49 -0.39 0.79 16 36 H 0.09 1.79 8.07 -51.93 -0.42 1.37 16 37 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 38 H 0.09 1.75 8.03 -51.93 -0.42 1.33 16 39 H 0.09 1.10 7.25 -51.93 -0.38 0.73 16 40 H 0.08 1.08 8.14 -51.92 -0.42 0.66 16 LS Contribution 355.83 15.07 5.36 5.36 Total: -1.00 -42.72 355.83 -5.48 -48.19 By element: Atomic # 1 Polarization: 21.27 SS G_CDS: -6.21 Total: 15.06 kcal Atomic # 6 Polarization: 13.97 SS G_CDS: -3.79 Total: 10.19 kcal Atomic # 7 Polarization: -12.35 SS G_CDS: -0.42 Total: -12.78 kcal Atomic # 8 Polarization: -53.14 SS G_CDS: -0.59 Total: -53.73 kcal Atomic # 9 Polarization: -12.46 SS G_CDS: 0.18 Total: -12.29 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -42.72 -5.48 -48.19 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. REAL300013493707.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 317.981 kcal (2) G-P(sol) polarization free energy of solvation -42.718 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.264 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.475 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.193 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.788 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.86 seconds