Wall clock time and date at job start Tue Jan 14 2020 12:37:52 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 1.21922 * 120.00066 * 2 1 4 4 C 1.50697 * 119.99609 * 179.71682 * 2 1 3 5 5 H 1.08997 * 109.47789 * 270.00136 * 4 2 1 6 6 C 1.53004 * 109.47219 * 30.00629 * 4 2 1 7 7 C 1.52999 * 109.47265 * 179.97438 * 6 4 2 8 8 C 1.52998 * 109.47004 * 299.99613 * 7 6 4 9 9 H 1.09005 * 109.46842 * 179.97438 * 8 7 6 10 10 N 1.46496 * 109.47102 * 300.00074 * 8 7 6 11 11 C 1.34779 * 119.99903 * 204.99893 * 10 8 7 12 12 O 1.21590 * 120.00029 * 0.02562 * 11 10 8 13 13 N 1.34770 * 120.00140 * 180.02562 * 11 10 8 14 14 C 1.39940 * 120.00288 * 175.37407 * 13 11 10 15 15 C 1.38865 * 120.07390 * 215.35697 * 14 13 11 16 16 C 1.38116 * 119.93157 * 179.97438 * 15 14 13 17 17 C 1.38279 * 120.07228 * 0.02562 * 16 15 14 18 Xx 1.80998 * 119.93173 * 179.97438 * 17 16 15 19 18 F 9.67586 * 147.13401 * 288.29924 * 10 1 2 20 19 F 1.61002 * 89.99928 * 134.99964 * 18 17 16 21 20 F 1.61002 * 90.00072 * 314.99964 * 18 17 16 22 21 F 1.61002 * 89.99842 * 225.00003 * 18 17 16 23 22 F 1.61001 * 89.99659 * 45.00023 * 18 17 16 24 23 C 1.38278 * 120.13600 * 359.97438 * 17 16 15 25 24 C 1.38111 * 120.07330 * 359.78900 * 24 17 16 26 25 C 1.52998 * 109.46839 * 60.00381 * 8 7 6 27 26 C 1.52998 * 109.46816 * 150.00098 * 4 2 1 28 27 H 1.09008 * 109.46659 * 299.99960 * 6 4 2 29 28 H 1.08997 * 109.47143 * 59.99111 * 6 4 2 30 29 H 1.09004 * 109.47132 * 60.00107 * 7 6 4 31 30 H 1.08995 * 109.46924 * 179.97438 * 7 6 4 32 31 H 0.96996 * 120.00262 * 24.99985 * 10 8 7 33 32 H 0.96998 * 120.00020 * 355.37101 * 13 11 10 34 33 H 1.08000 * 120.03287 * 359.95378 * 15 14 13 35 34 H 1.08002 * 119.96447 * 179.97438 * 16 15 14 36 35 H 1.08007 * 119.96097 * 180.02562 * 24 17 16 37 36 H 1.08001 * 120.03712 * 180.02562 * 25 24 17 38 37 H 1.08994 * 109.47791 * 59.99959 * 26 8 7 39 38 H 1.09009 * 109.47068 * 179.97438 * 26 8 7 40 39 H 1.09002 * 109.47569 * 299.99859 * 27 4 2 41 40 H 1.08995 * 109.47299 * 60.00378 * 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 1.8289 1.0559 0.0000 4 6 1.9726 -1.3051 0.0065 5 1 2.1543 -1.6148 1.0356 6 6 1.1457 -2.3749 -0.7097 7 6 1.9109 -3.6998 -0.7037 8 6 3.2475 -3.5200 -1.4262 9 1 3.7929 -4.4638 -1.4215 10 7 3.0029 -3.1036 -2.8092 11 6 3.9209 -3.3593 -3.7623 12 8 4.9519 -3.9360 -3.4744 13 7 3.6962 -2.9757 -5.0346 14 6 4.6887 -3.1538 -6.0049 15 6 4.8471 -2.2178 -7.0183 16 6 5.8280 -2.3962 -7.9741 17 6 6.6516 -3.5057 -7.9230 18 9 9.0797 -3.9416 -10.2920 19 9 8.9900 -4.1298 -8.0268 20 9 6.8809 -3.3424 -10.3291 21 9 7.5159 -5.2837 -9.3229 22 9 8.3548 -2.1885 -9.0328 23 6 6.4965 -4.4396 -6.9151 24 6 5.5207 -4.2645 -5.9535 25 6 4.0744 -2.4503 -0.7100 26 6 3.3095 -1.1257 -0.7157 27 1 0.1932 -2.5026 -0.1952 28 1 0.9641 -2.0652 -1.7388 29 1 2.0928 -4.0097 0.3254 30 1 1.3216 -4.4619 -1.2134 31 1 2.1803 -2.6439 -3.0390 32 1 2.8464 -2.5763 -5.2778 33 1 4.2036 -1.3513 -7.0593 34 1 5.9513 -1.6687 -8.7628 35 1 7.1417 -5.3050 -6.8777 36 1 5.4003 -4.9941 -5.1664 37 1 4.2565 -2.7601 0.3190 38 1 5.0270 -2.3225 -1.2245 39 1 3.1279 -0.8161 -1.7449 40 1 3.8986 -0.3637 -0.2056 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477304.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 12:37:52 Heat of formation + Delta-G solvation = 200.255156 kcal Electronic energy + Delta-G solvation = -33963.526718 eV Core-core repulsion = 28172.341906 eV Total energy + Delta-G solvation = -5791.184811 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 16.20 seconds Orbital eigenvalues (eV) -44.54323 -44.27709 -43.89822 -43.67712 -43.44024 -42.21591 -40.90834 -39.96893 -38.44342 -36.09951 -34.91040 -34.67897 -32.86864 -31.63360 -31.38723 -29.87249 -24.90810 -24.47907 -23.76873 -23.40993 -22.31755 -20.56365 -19.96174 -19.58208 -19.08699 -17.20532 -16.86605 -16.84093 -16.51831 -16.30276 -16.00852 -15.75277 -15.74169 -15.35820 -15.24917 -15.09760 -14.99939 -14.92757 -14.78355 -14.61186 -14.39058 -14.23376 -14.15794 -13.96535 -13.95969 -13.72491 -13.51113 -13.30355 -13.21287 -13.16308 -13.05453 -12.94198 -12.88270 -12.48509 -12.14520 -12.05987 -11.91792 -11.76872 -11.43526 -11.30165 -11.08250 -11.05833 -10.73792 -10.29588 -10.21128 -10.17963 -9.68628 -9.36628 -5.22718 -4.78668 -2.96976 -0.72975 -0.40294 1.29676 1.69200 2.15440 2.76305 2.93972 3.08403 3.10323 3.39769 3.46761 3.78311 3.86287 3.93958 4.04662 4.17859 4.30151 4.35439 4.45458 4.48267 4.51695 4.56585 4.59085 4.60984 4.76245 4.80597 4.88859 5.03565 5.13278 5.17856 5.24059 5.28250 5.30861 5.51105 5.55540 5.59359 5.75637 6.78659 7.29993 8.09762 8.40918 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.021725 B = 0.002151 C = 0.002088 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1288.508249 B =13011.495767 C =13407.117201 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.740 6.740 2 C 0.466 3.534 3 O -0.744 6.744 4 C -0.142 4.142 5 H 0.070 0.930 6 C -0.086 4.086 7 C -0.113 4.113 8 C 0.171 3.829 9 H 0.106 0.894 10 N -0.718 5.718 11 C 0.705 3.295 12 O -0.597 6.597 13 N -0.667 5.667 14 C 0.199 3.801 15 C -0.072 4.072 16 C -0.081 4.081 17 C 0.330 3.670 18 F -0.080 7.080 19 F -0.265 7.265 20 F -0.197 7.197 21 F -0.117 7.117 22 F -0.216 7.216 23 C -0.086 4.086 24 C -0.069 4.069 25 C -0.122 4.122 26 C -0.080 4.080 27 H 0.050 0.950 28 H 0.053 0.947 29 H 0.090 0.910 30 H 0.096 0.904 31 H 0.408 0.592 32 H 0.436 0.564 33 H 0.219 0.781 34 H 0.193 0.807 35 H 0.182 0.818 36 H 0.191 0.809 37 H 0.082 0.918 38 H 0.064 0.936 39 H 0.047 0.953 40 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.724 -15.142 -14.407 21.428 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 -0.658 6.658 2 C 0.306 3.694 3 O -0.663 6.663 4 C -0.162 4.162 5 H 0.088 0.912 6 C -0.124 4.124 7 C -0.151 4.151 8 C 0.066 3.934 9 H 0.124 0.876 10 N -0.372 5.372 11 C 0.406 3.594 12 O -0.475 6.475 13 N -0.316 5.316 14 C 0.101 3.899 15 C -0.091 4.091 16 C -0.100 4.100 17 C 0.323 3.677 18 F -0.079 7.079 19 F -0.263 7.263 20 F -0.196 7.196 21 F -0.117 7.117 22 F -0.214 7.214 23 C -0.104 4.104 24 C -0.089 4.089 25 C -0.160 4.160 26 C -0.118 4.118 27 H 0.069 0.931 28 H 0.072 0.928 29 H 0.109 0.891 30 H 0.114 0.886 31 H 0.245 0.755 32 H 0.277 0.723 33 H 0.235 0.765 34 H 0.210 0.790 35 H 0.199 0.801 36 H 0.208 0.792 37 H 0.100 0.900 38 H 0.082 0.918 39 H 0.065 0.935 40 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges 5.318 -15.288 -13.971 21.381 hybrid contribution 0.441 0.703 -0.897 1.222 sum 5.759 -14.585 -14.867 21.609 Atomic orbital electron populations 1.90557 1.20247 1.91726 1.63313 1.19492 0.86131 0.89001 0.74789 1.90567 1.74484 1.37896 1.63379 1.21889 0.97044 0.97017 1.00292 0.91173 1.21175 0.97884 0.93940 0.99432 1.21842 0.94633 0.96336 1.02248 1.20894 0.96409 0.97588 0.78460 0.87632 1.45293 1.21866 1.62131 1.07910 1.15963 0.83591 0.79273 0.80589 1.90933 1.27548 1.47771 1.81294 1.42478 1.18295 1.65085 1.05693 1.17982 0.90136 0.92588 0.89209 1.21399 0.96631 1.00207 0.90897 1.21727 0.91411 0.95316 1.01499 1.27391 0.66503 1.00963 0.72801 1.99963 1.86267 1.71446 1.50254 1.99925 1.84445 1.86198 1.55721 1.99932 1.95465 1.35624 1.88562 1.99949 1.67551 1.88469 1.55682 1.99913 1.90243 1.62988 1.68303 1.21708 0.99600 1.00853 0.88256 1.21564 0.92978 0.98807 0.95502 1.21933 0.98156 0.94218 1.01707 1.21067 0.94419 0.97279 0.99062 0.93107 0.92785 0.89141 0.88565 0.75459 0.72321 0.76461 0.79041 0.80099 0.79241 0.89977 0.91761 0.93464 0.94729 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 260. 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 -0.74 -50.37 17.07 19.04 0.33 -50.04 16 2 C 0.47 28.82 7.55 71.23 0.54 29.36 16 3 O -0.74 -51.76 17.08 19.05 0.33 -51.44 16 4 C -0.14 -6.09 2.65 -11.54 -0.03 -6.12 16 5 H 0.07 2.92 8.14 -2.39 -0.02 2.90 16 6 C -0.09 -2.81 4.63 30.60 0.14 -2.67 16 7 C -0.11 -2.27 5.61 30.59 0.17 -2.10 16 8 C 0.17 3.34 2.78 44.99 0.13 3.47 16 9 H 0.11 1.84 7.58 -2.38 -0.02 1.83 16 10 N -0.72 -11.82 4.24 -457.82 -1.94 -13.76 16 11 C 0.71 10.89 8.37 179.06 1.50 12.39 16 12 O -0.60 -12.58 13.45 -4.00 -0.05 -12.63 16 13 N -0.67 -4.93 5.34 -317.18 -1.69 -6.62 16 14 C 0.20 1.44 6.30 38.15 0.24 1.68 16 15 C -0.07 -0.24 9.97 22.39 0.22 -0.01 16 16 C -0.08 -0.73 8.61 22.25 0.19 -0.54 16 17 C 0.33 5.34 4.82 22.29 0.11 5.45 16 18 F -0.08 -2.80 16.66 44.97 0.75 -2.05 16 19 F -0.26 -8.54 15.30 44.97 0.69 -7.85 16 20 F -0.20 -5.47 15.31 44.97 0.69 -4.78 16 21 F -0.12 -3.21 15.31 44.97 0.69 -2.53 16 22 F -0.22 -6.68 15.30 44.97 0.69 -5.99 16 23 C -0.09 -1.06 8.61 22.25 0.19 -0.87 16 24 C -0.07 -0.68 8.69 22.39 0.19 -0.48 16 25 C -0.12 -3.10 5.60 30.58 0.17 -2.93 16 26 C -0.08 -2.94 4.64 30.58 0.14 -2.80 16 27 H 0.05 1.87 7.85 -2.38 -0.02 1.85 16 28 H 0.05 1.67 6.50 -2.39 -0.02 1.66 16 29 H 0.09 1.69 8.14 -2.38 -0.02 1.67 16 30 H 0.10 1.44 8.14 -2.39 -0.02 1.42 16 31 H 0.41 6.07 6.88 -92.71 -0.64 5.43 16 32 H 0.44 0.50 8.84 -92.71 -0.82 -0.32 16 33 H 0.22 -0.93 8.06 -2.91 -0.02 -0.95 16 34 H 0.19 1.45 7.39 -2.91 -0.02 1.43 16 35 H 0.18 2.19 7.39 -2.91 -0.02 2.17 16 36 H 0.19 2.07 6.23 -2.91 -0.02 2.05 16 37 H 0.08 1.93 8.14 -2.39 -0.02 1.91 16 38 H 0.06 1.66 8.14 -2.38 -0.02 1.64 16 39 H 0.05 1.72 7.60 -2.39 -0.02 1.70 16 40 H 0.03 1.46 7.85 -2.39 -0.02 1.44 16 Total: -1.00 -98.69 346.79 2.64 -96.05 By element: Atomic # 1 Polarization: 29.54 SS G_CDS: -1.73 Total: 27.81 kcal Atomic # 6 Polarization: 29.93 SS G_CDS: 3.91 Total: 33.84 kcal Atomic # 7 Polarization: -16.75 SS G_CDS: -3.63 Total: -20.39 kcal Atomic # 8 Polarization: -114.71 SS G_CDS: 0.60 Total: -114.11 kcal Atomic # 9 Polarization: -26.70 SS G_CDS: 3.50 Total: -23.19 kcal Total: -98.69 2.64 -96.05 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. REAL300013477304.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 296.303 kcal (2) G-P(sol) polarization free energy of solvation -98.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.612 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.643 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.048 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.255 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.20 seconds