Wall clock time and date at job start Mon Jan 13 2020 17:35:43 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 C 2 2 C 1.53001 * 1 3 3 C 1.53011 * 109.46815 * 2 1 4 4 C 1.52997 * 109.46783 * 300.00027 * 3 2 1 5 5 C 1.52991 * 109.47535 * 299.99892 * 4 3 2 6 6 C 1.53001 * 109.47059 * 60.00369 * 3 2 1 7 7 C 1.50696 * 109.47288 * 59.99562 * 6 3 2 8 8 O 1.21292 * 119.99704 * 0.02562 * 7 6 3 9 9 N 1.34772 * 120.00039 * 180.02562 * 7 6 3 10 10 C 1.39923 * 120.00126 * 175.36874 * 9 7 6 11 11 C 1.38856 * 120.07509 * 35.33238 * 10 9 7 12 12 C 1.38132 * 119.93317 * 180.02562 * 11 10 9 13 13 C 1.38259 * 120.06839 * 0.02562 * 12 11 10 14 14 C 1.38298 * 120.14425 * 0.02562 * 13 12 11 15 Xx 1.81000 * 119.96629 * 180.02562 * 14 13 12 16 15 F 8.96546 * 98.39071 * 249.70427 * 6 1 2 17 16 F 1.61004 * 89.99959 * 314.99788 * 15 14 13 18 17 F 1.61001 * 90.00017 * 135.00283 * 15 14 13 19 18 F 1.60993 * 89.99968 * 44.99993 * 15 14 13 20 19 F 1.61007 * 90.00008 * 225.00083 * 15 14 13 21 20 C 1.38096 * 120.06857 * 359.67755 * 14 13 12 22 21 C 1.50700 * 109.47004 * 180.02562 * 3 2 1 23 22 O 1.21923 * 120.00132 * 359.97438 * 22 3 2 24 23 O 1.21921 * 119.99681 * 180.02562 * 22 3 2 25 24 H 1.08999 * 109.47028 * 299.99475 * 1 2 3 26 25 H 1.08998 * 109.47556 * 59.99685 * 1 2 3 27 26 H 1.08999 * 109.46720 * 179.97438 * 1 2 3 28 27 H 1.08995 * 109.47624 * 119.99552 * 2 1 3 29 28 H 1.08999 * 109.47028 * 240.00525 * 2 1 3 30 29 H 1.08997 * 109.47279 * 60.00590 * 4 3 2 31 30 H 1.08999 * 109.46797 * 179.97438 * 4 3 2 32 31 H 1.09003 * 109.47347 * 180.02562 * 5 4 3 33 32 H 1.08997 * 109.47403 * 300.00062 * 5 4 3 34 33 H 1.08999 * 109.47077 * 60.00172 * 5 4 3 35 34 H 1.08994 * 109.46703 * 180.02562 * 6 3 2 36 35 H 1.09008 * 109.46754 * 300.00132 * 6 3 2 37 36 H 0.97003 * 120.00039 * 355.36340 * 9 7 6 38 37 H 1.08004 * 120.02860 * 359.97438 * 11 10 9 39 38 H 1.07996 * 119.96356 * 180.02562 * 12 11 10 40 39 H 1.08001 * 119.92744 * 179.97438 * 13 12 11 41 40 H 1.08000 * 120.03443 * 179.97438 * 21 14 13 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 6 2.0400 1.4426 0.0000 4 6 1.5299 2.1638 -1.2492 5 6 2.0399 1.4426 -2.4984 6 6 1.5300 2.1638 1.2493 7 6 2.0323 1.4534 2.4797 8 8 2.7300 0.4675 2.3683 9 7 1.7063 1.9135 3.7038 10 6 2.0908 1.2003 4.8446 11 6 3.3061 0.5291 4.8689 12 6 3.6825 -0.1745 5.9964 13 6 2.8503 -0.2114 7.0998 14 6 1.6387 0.4551 7.0785 15 9 -0.4105 0.3619 9.8148 16 9 0.8049 -1.1806 8.6590 17 9 0.3014 1.9887 8.3930 18 9 1.8167 0.6852 9.4834 19 9 -0.7104 0.1230 7.5686 20 6 1.2593 1.1654 5.9566 21 6 3.5470 1.4427 -0.0006 22 8 4.1566 0.3868 -0.0006 23 8 4.1565 2.4986 -0.0003 24 1 -0.3633 0.5137 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8934 -0.5137 0.8900 28 1 1.8933 -0.5137 -0.8900 29 1 0.4399 2.1638 -1.2492 30 1 1.8928 3.1916 -1.2490 31 1 1.6768 1.9567 -3.3884 32 1 3.1298 1.4427 -2.4985 33 1 1.6766 0.4149 -2.4985 34 1 1.8929 3.1916 1.2490 35 1 0.4399 2.1637 1.2493 36 1 1.2052 2.7391 3.7940 37 1 3.9561 0.5566 4.0067 38 1 4.6278 -0.6963 6.0160 39 1 3.1466 -0.7626 7.9801 40 1 0.3129 1.6853 5.9404 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674683.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 17:35:43 Heat of formation + Delta-G solvation = 202.163175 kcal Electronic energy + Delta-G solvation = -33506.660276 eV Core-core repulsion = 27909.210254 eV Total energy + Delta-G solvation = -5597.450022 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 23.18 seconds Orbital eigenvalues (eV) -44.56452 -44.33797 -43.80660 -43.70518 -43.53551 -42.25485 -40.84805 -39.41129 -36.95164 -36.17492 -34.60706 -32.55176 -32.30341 -31.71681 -30.33374 -26.66621 -24.50094 -24.27214 -23.82988 -21.85966 -21.51943 -19.31195 -18.38238 -18.09239 -17.78537 -17.17949 -16.73152 -16.45405 -15.85101 -15.74638 -15.45308 -15.31927 -15.29647 -15.02382 -14.95490 -14.81498 -14.70835 -14.29881 -14.26200 -14.12032 -13.99552 -13.97871 -13.79167 -13.62474 -13.54907 -13.43981 -13.38394 -13.27944 -13.06341 -12.88704 -12.81540 -12.47835 -12.43414 -12.14394 -12.07898 -11.93260 -11.87583 -11.48987 -11.13904 -11.08075 -10.85091 -10.56097 -9.98277 -9.89311 -9.83405 -9.08680 -5.22513 -4.81626 -3.14099 -0.70369 -0.54925 1.38395 1.60874 1.98129 2.79523 3.13516 3.25244 3.31996 3.47759 3.59854 3.85297 3.90191 4.01913 4.17265 4.28923 4.39521 4.42777 4.44245 4.56231 4.65283 4.66260 4.68057 4.74448 4.84080 4.91349 4.92142 5.04416 5.10978 5.15714 5.21595 5.33875 5.39753 5.45669 5.57610 5.87625 6.13530 6.97351 8.42101 8.76474 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.021290 B = 0.002988 C = 0.002856 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1314.826256 B = 9369.563774 C = 9799.982376 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.101 4.101 3 C -0.107 4.107 4 C -0.097 4.097 5 C -0.145 4.145 6 C -0.114 4.114 7 C 0.508 3.492 8 O -0.509 6.509 9 N -0.658 5.658 10 C 0.213 3.787 11 C -0.116 4.116 12 C -0.012 4.012 13 C -0.117 4.117 14 C 0.377 3.623 15 F -0.070 7.070 16 F -0.114 7.114 17 F -0.211 7.211 18 F -0.248 7.248 19 F -0.221 7.221 20 C -0.147 4.147 21 C 0.497 3.503 22 O -0.729 6.729 23 O -0.756 6.756 24 H 0.065 0.935 25 H 0.070 0.930 26 H 0.055 0.945 27 H 0.056 0.944 28 H 0.032 0.968 29 H 0.101 0.899 30 H 0.050 0.950 31 H 0.077 0.923 32 H 0.006 0.994 33 H 0.058 0.942 34 H 0.102 0.898 35 H 0.142 0.858 36 H 0.437 0.563 37 H 0.156 0.844 38 H 0.224 0.776 39 H 0.198 0.802 40 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.626 -0.008 9.207 12.616 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 -0.201 4.201 2 C -0.139 4.139 3 C -0.109 4.109 4 C -0.134 4.134 5 C -0.203 4.203 6 C -0.153 4.153 7 C 0.297 3.703 8 O -0.381 6.381 9 N -0.306 5.306 10 C 0.116 3.884 11 C -0.136 4.136 12 C -0.029 4.029 13 C -0.135 4.135 14 C 0.371 3.629 15 F -0.070 7.070 16 F -0.113 7.113 17 F -0.210 7.210 18 F -0.247 7.247 19 F -0.219 7.219 20 C -0.167 4.167 21 C 0.337 3.663 22 O -0.646 6.646 23 O -0.676 6.676 24 H 0.084 0.916 25 H 0.089 0.911 26 H 0.074 0.926 27 H 0.074 0.926 28 H 0.051 0.949 29 H 0.119 0.881 30 H 0.069 0.931 31 H 0.096 0.904 32 H 0.026 0.974 33 H 0.077 0.923 34 H 0.120 0.880 35 H 0.160 0.840 36 H 0.278 0.722 37 H 0.173 0.827 38 H 0.240 0.760 39 H 0.215 0.785 40 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -7.735 -0.687 8.949 11.849 hybrid contribution -0.789 0.437 1.022 1.363 sum -8.524 -0.250 9.971 13.120 Atomic orbital electron populations 1.21891 0.93707 1.01943 1.02592 1.21403 0.96059 0.95068 1.01345 1.21306 0.98176 0.96333 0.95121 1.21386 1.01274 0.98201 0.92515 1.21731 0.98863 1.01085 0.98576 1.21676 1.03990 1.00297 0.89362 1.21530 0.79401 0.84526 0.84821 1.90814 1.34826 1.26820 1.85674 1.43660 1.57681 1.26936 1.02368 1.17271 0.90032 0.96009 0.85115 1.22158 0.94770 0.96315 1.00393 1.21741 0.99024 0.96313 0.85832 1.22218 0.86328 1.01634 1.03352 1.26861 0.76097 1.05544 0.54373 1.99963 1.75915 1.72835 1.58253 1.99951 1.44778 1.97617 1.68943 1.99913 1.86389 1.65496 1.69185 1.99926 1.71325 1.59313 1.94104 1.99930 1.72555 1.68546 1.80877 1.21245 1.03914 1.03874 0.87715 1.18731 0.89095 0.84405 0.74101 1.90550 1.72748 1.39052 1.62205 1.90545 1.73072 1.39036 1.64952 0.91621 0.91109 0.92615 0.92555 0.94944 0.88050 0.93108 0.90388 0.97435 0.92260 0.87981 0.84016 0.72243 0.82684 0.75958 0.78519 0.79119 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 431. 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 -0.14 -3.80 9.21 71.98 0.66 -3.14 16 2 C -0.10 -3.99 3.63 30.60 0.11 -3.88 16 3 C -0.11 -4.47 0.25 -52.92 -0.01 -4.48 16 4 C -0.10 -3.43 4.55 30.59 0.14 -3.29 16 5 C -0.15 -5.44 9.31 71.98 0.67 -4.77 16 6 C -0.11 -3.54 4.34 29.85 0.13 -3.41 16 7 C 0.51 16.19 7.10 87.66 0.62 16.82 16 8 O -0.51 -21.22 9.52 10.14 0.10 -21.12 16 9 N -0.66 -13.68 5.34 -303.51 -1.62 -15.30 16 10 C 0.21 4.23 6.29 38.15 0.24 4.47 16 11 C -0.12 -2.38 8.70 22.39 0.19 -2.19 16 12 C -0.01 -0.14 10.04 22.25 0.22 0.08 16 13 C -0.12 -1.68 8.62 22.29 0.19 -1.49 16 14 C 0.38 7.85 4.82 22.25 0.11 7.96 16 15 F -0.07 -2.53 16.66 44.97 0.75 -1.78 16 16 F -0.11 -3.36 15.31 44.97 0.69 -2.67 16 17 F -0.21 -6.90 15.29 44.97 0.69 -6.21 16 18 F -0.25 -7.90 15.30 44.97 0.69 -7.21 16 19 F -0.22 -7.15 15.33 44.97 0.69 -6.46 16 20 C -0.15 -2.69 8.54 22.39 0.19 -2.50 16 21 C 0.50 29.97 3.94 71.24 0.28 30.25 16 22 O -0.73 -50.38 16.29 23.74 0.39 -49.99 16 23 O -0.76 -50.88 17.67 19.05 0.34 -50.54 16 24 H 0.06 1.43 6.43 -2.39 -0.02 1.42 16 25 H 0.07 1.61 6.43 -2.39 -0.02 1.59 16 26 H 0.05 1.36 8.14 -2.39 -0.02 1.34 16 27 H 0.06 2.53 5.47 -2.39 -0.01 2.52 16 28 H 0.03 1.42 6.39 -2.39 -0.02 1.41 16 29 H 0.10 2.59 6.43 -2.39 -0.02 2.58 16 30 H 0.05 1.91 8.09 -2.39 -0.02 1.89 16 31 H 0.08 2.30 8.14 -2.39 -0.02 2.28 16 32 H 0.01 0.31 7.22 -2.39 -0.02 0.29 16 33 H 0.06 2.10 6.43 -2.39 -0.02 2.09 16 34 H 0.10 3.17 8.09 -2.39 -0.02 3.15 16 35 H 0.14 2.86 6.43 -2.38 -0.02 2.84 16 36 H 0.44 5.51 8.82 -92.71 -0.82 4.69 16 37 H 0.16 4.38 6.24 -2.91 -0.02 4.36 16 38 H 0.22 1.00 8.06 -2.91 -0.02 0.98 16 39 H 0.20 2.15 7.39 -2.91 -0.02 2.12 16 40 H 0.19 3.07 7.39 -2.91 -0.02 3.05 16 Total: -1.00 -97.58 337.62 5.35 -92.23 By element: Atomic # 1 Polarization: 39.73 SS G_CDS: -1.10 Total: 38.62 kcal Atomic # 6 Polarization: 26.68 SS G_CDS: 3.75 Total: 30.44 kcal Atomic # 7 Polarization: -13.68 SS G_CDS: -1.62 Total: -15.30 kcal Atomic # 8 Polarization: -122.47 SS G_CDS: 0.82 Total: -121.65 kcal Atomic # 9 Polarization: -27.84 SS G_CDS: 3.50 Total: -24.33 kcal Total: -97.58 5.35 -92.23 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. REAL300000674683.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 294.394 kcal (2) G-P(sol) polarization free energy of solvation -97.584 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.811 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.352 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.231 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.163 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.18 seconds