Wall clock time and date at job start Mon Jan 13 2020 19:19:29 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 H 1.09000 * 109.46875 * 184.99989 * 4 2 1 6 6 N 1.46500 * 109.47170 * 65.00312 * 4 2 1 7 7 S 1.65596 * 120.00311 * 144.99786 * 6 4 2 8 8 O 1.42098 * 106.40430 * 178.53906 * 7 6 4 9 9 O 1.42100 * 106.40183 * 311.46352 * 7 6 4 10 10 C 1.76201 * 107.21676 * 65.00051 * 7 6 4 11 11 C 1.38238 * 119.99726 * 270.27546 * 10 7 6 12 12 C 1.38236 * 119.99704 * 180.02562 * 11 10 7 13 13 C 1.38240 * 119.99924 * 359.97438 * 12 11 10 14 Xx 1.81005 * 119.99860 * 179.97438 * 13 12 11 15 14 F 9.99943 * 99.33877 * 102.24867 * 2 1 3 16 15 F 1.60998 * 89.99860 * 134.99978 * 14 13 12 17 16 F 1.60999 * 89.99789 * 315.00037 * 14 13 12 18 17 F 1.60996 * 89.99789 * 224.99917 * 14 13 12 19 18 F 1.60998 * 89.99860 * 44.99904 * 14 13 12 20 19 C 1.38237 * 120.00016 * 359.95860 * 13 12 11 21 20 C 1.38229 * 120.00141 * 90.00170 * 10 7 6 22 21 C 1.50698 * 109.47067 * 305.00325 * 4 2 1 23 22 O 1.21922 * 120.00061 * 90.00028 * 22 4 2 24 23 O 1.21926 * 119.99975 * 269.99657 * 22 4 2 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 30 29 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 31 30 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 32 31 H 0.97002 * 120.00002 * 325.00226 * 6 4 2 33 32 H 1.07997 * 120.00140 * 359.97438 * 11 10 7 34 33 H 1.07995 * 120.00203 * 179.97438 * 12 11 10 35 34 H 1.07997 * 119.99562 * 180.02562 * 20 13 12 36 35 H 1.08004 * 119.99981 * 0.20565 * 21 10 7 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 1 3.1264 -0.6443 1.2951 6 7 1.6526 -2.1328 1.1905 7 16 2.6616 -3.2946 1.8023 8 8 1.9951 -4.5374 1.6279 9 8 3.9524 -3.0240 1.2734 10 6 2.7704 -3.0281 3.5406 11 6 3.7471 -2.1942 4.0522 12 6 3.8327 -1.9856 5.4161 13 6 2.9414 -2.6104 6.2682 14 9 3.1527 -2.0933 9.6423 15 9 1.4573 -2.1443 8.1252 16 9 4.6508 -2.5313 7.9828 17 9 2.8739 -3.9176 8.3066 18 9 3.2343 -0.7580 7.8015 19 6 1.9639 -3.4432 5.7565 20 6 1.8756 -3.6484 4.3923 21 6 1.4391 -0.0860 2.4765 22 8 0.3806 -0.4976 2.9199 23 8 2.0115 0.8397 3.0262 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1300 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 0.8049 -2.3870 0.7933 32 1 4.4436 -1.7065 3.3865 33 1 4.5960 -1.3345 5.8159 34 1 1.2674 -3.9310 6.4222 35 1 1.1119 -4.2991 3.9925 RHF calculation, no. of doubly occupied orbitals= 64 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300008076472.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 19:19:29 Heat of formation + Delta-G solvation = 183.492444 kcal Electronic energy + Delta-G solvation = -33013.287065 eV Core-core repulsion = 27341.035093 eV Total energy + Delta-G solvation = -5672.251972 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 15.83 seconds Orbital eigenvalues (eV) -44.01791 -41.74403 -40.80972 -40.25003 -40.24542 -40.13641 -40.03991 -39.70369 -39.10643 -38.86063 -37.73781 -35.39320 -32.72020 -32.45441 -29.53143 -28.26166 -24.39586 -24.29817 -24.06900 -22.11609 -21.83799 -20.44478 -19.98429 -19.26781 -19.01381 -18.98096 -17.51757 -17.15223 -16.44064 -16.26586 -16.00469 -15.82424 -15.33182 -15.05414 -14.71677 -14.33318 -14.15277 -13.91037 -13.84946 -13.80333 -13.63034 -13.52936 -13.04156 -12.99822 -12.81425 -12.75594 -12.27224 -12.23432 -12.21674 -12.18018 -11.51781 -11.13359 -11.08780 -10.78135 -10.71998 -10.56890 -10.41196 -10.15953 -10.08384 -9.89368 -9.72486 -9.35552 -8.74538 -8.63892 -5.56253 -2.89659 -1.96239 -1.14664 -0.81054 -0.43270 -0.30201 0.23473 0.59960 1.66375 1.82214 1.91122 2.14758 2.51301 2.62274 3.19212 3.28848 3.46071 3.49917 3.55569 3.69478 3.96401 4.03327 4.16514 4.20239 4.35227 4.40445 4.46292 4.50869 4.60403 4.71846 4.86231 4.89499 5.17709 5.28746 5.36900 5.42663 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.015055 B = 0.004358 C = 0.003866 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.387312 B = 6422.975910 C = 7241.785551 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.202 4.202 2 C -0.075 4.075 3 C -0.194 4.194 4 C 0.213 3.787 5 H 0.298 0.702 6 N -0.888 5.888 7 S 2.712 3.288 8 O -0.887 6.887 9 O -0.872 6.872 10 C -0.741 4.741 11 C 0.032 3.968 12 C -0.178 4.178 13 C 0.475 3.525 14 F -0.272 7.272 15 F -0.597 7.597 16 F -0.579 7.579 17 F -0.608 7.608 18 F -0.572 7.572 19 C -0.187 4.187 20 C 0.048 3.952 21 C 0.517 3.483 22 O -0.254 6.254 23 O -0.250 6.250 24 H 0.102 0.898 25 H 0.060 0.940 26 H 0.123 0.877 27 H 0.275 0.725 28 H 0.059 0.941 29 H 0.109 0.891 30 H 0.121 0.879 31 H 0.480 0.520 32 H 0.245 0.755 33 H 0.135 0.865 34 H 0.126 0.874 35 H 0.224 0.776 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.577 9.537 -66.357 67.720 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 -0.259 4.259 2 C -0.093 4.093 3 C -0.251 4.251 4 C 0.077 3.923 5 H 0.312 0.688 6 N -0.655 5.655 7 S 2.796 3.204 8 O -0.877 6.877 9 O -0.861 6.861 10 C -0.821 4.821 11 C 0.014 3.986 12 C -0.197 4.197 13 C 0.464 3.536 14 F -0.272 7.272 15 F -0.592 7.592 16 F -0.577 7.577 17 F -0.605 7.605 18 F -0.569 7.569 19 C -0.206 4.206 20 C 0.030 3.970 21 C 0.319 3.681 22 O -0.141 6.141 23 O -0.137 6.137 24 H 0.121 0.879 25 H 0.079 0.921 26 H 0.141 0.859 27 H 0.289 0.711 28 H 0.078 0.922 29 H 0.128 0.872 30 H 0.139 0.861 31 H 0.329 0.671 32 H 0.261 0.739 33 H 0.153 0.847 34 H 0.144 0.856 35 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges -9.366 9.187 -66.007 67.298 hybrid contribution -0.593 0.359 4.435 4.489 sum -9.960 9.546 -61.571 63.098 Atomic orbital electron populations 1.22745 0.90413 1.06592 1.06110 1.23634 1.00167 1.00487 0.84972 1.22578 1.05544 0.91633 1.05355 1.29171 1.06315 0.81884 0.74885 0.68762 1.58711 1.37557 1.17991 1.51259 1.02940 0.74027 0.72897 0.70576 1.93786 1.74625 1.35458 1.83809 1.93793 1.33889 1.83199 1.75249 1.31412 1.08316 1.15018 1.27402 1.21595 0.95161 0.92840 0.89043 1.21852 1.01126 1.03621 0.93092 1.25852 0.92892 0.90241 0.44644 1.99917 1.90509 1.97922 1.38879 1.99885 1.67268 1.98976 1.93056 1.99876 1.73772 1.99889 1.84119 1.99904 1.92240 1.77344 1.91060 1.99886 1.91884 1.76583 1.88595 1.21936 1.00005 1.00848 0.97799 1.21346 0.96777 0.93327 0.85561 1.23171 0.84240 0.81800 0.78908 1.91508 1.24395 1.62378 1.35858 1.91560 1.61190 1.29495 1.31460 0.87890 0.92092 0.85882 0.71135 0.92179 0.87199 0.86082 0.67131 0.73868 0.84729 0.85641 0.75923 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 376. 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 -0.20 4.84 8.57 71.98 0.62 5.45 16 2 C -0.07 2.12 2.89 -10.79 -0.03 2.09 16 3 C -0.19 4.55 8.94 71.98 0.64 5.20 16 4 C 0.21 -4.43 2.56 44.24 0.11 -4.32 16 5 H 0.30 -9.05 7.50 -2.39 -0.02 -9.06 16 6 N -0.89 17.70 5.11 -172.53 -0.88 16.82 16 7 S 2.71 -14.23 5.72 -56.49 -0.32 -14.55 16 8 O -0.89 -0.48 17.28 -128.00 -2.21 -2.69 16 9 O -0.87 4.81 16.63 -128.00 -2.13 2.69 16 10 C -0.74 -11.23 5.94 22.27 0.13 -11.10 16 11 C 0.03 0.72 9.52 22.27 0.21 0.93 16 12 C -0.18 -9.34 8.62 22.27 0.19 -9.15 16 13 C 0.47 34.36 4.82 22.27 0.11 34.47 16 14 F -0.27 -32.29 16.66 44.97 0.75 -31.54 16 15 F -0.60 -64.75 15.31 44.97 0.69 -64.06 16 16 F -0.58 -62.87 15.32 44.97 0.69 -62.19 16 17 F -0.61 -67.20 15.32 44.97 0.69 -66.51 16 18 F -0.57 -60.78 15.31 44.97 0.69 -60.09 16 19 C -0.19 -10.42 8.62 22.27 0.19 -10.23 16 20 C 0.05 1.30 9.52 22.27 0.21 1.51 16 21 C 0.52 -2.42 5.53 71.24 0.39 -2.03 16 22 O -0.25 -0.50 16.58 19.05 0.32 -0.18 16 23 O -0.25 -0.86 17.09 19.04 0.33 -0.53 16 24 H 0.10 -2.86 6.73 -2.39 -0.02 -2.88 16 25 H 0.06 -1.04 6.56 -2.39 -0.02 -1.05 16 26 H 0.12 -3.11 8.14 -2.39 -0.02 -3.13 16 27 H 0.27 -10.96 8.14 -2.39 -0.02 -10.98 16 28 H 0.06 -1.01 6.78 -2.39 -0.02 -1.02 16 29 H 0.11 -2.84 8.14 -2.39 -0.02 -2.85 16 30 H 0.12 -2.98 8.14 -2.39 -0.02 -3.00 16 31 H 0.48 -13.57 7.32 -96.75 -0.71 -14.28 16 32 H 0.25 0.99 7.62 -2.91 -0.02 0.96 16 33 H 0.13 8.12 7.40 -2.91 -0.02 8.10 16 34 H 0.13 8.22 7.40 -2.91 -0.02 8.19 16 35 H 0.22 2.98 7.62 -2.91 -0.02 2.96 16 Total: -1.00 -298.49 329.33 0.44 -298.05 By element: Atomic # 1 Polarization: -27.11 SS G_CDS: -0.94 Total: -28.05 kcal Atomic # 6 Polarization: 10.05 SS G_CDS: 2.78 Total: 12.84 kcal Atomic # 7 Polarization: 17.70 SS G_CDS: -0.88 Total: 16.82 kcal Atomic # 8 Polarization: 2.98 SS G_CDS: -3.70 Total: -0.72 kcal Atomic # 9 Polarization: -287.89 SS G_CDS: 3.50 Total: -284.38 kcal Atomic # 16 Polarization: -14.23 SS G_CDS: -0.32 Total: -14.55 kcal Total: -298.49 0.44 -298.05 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. REAL300008076472.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 481.539 kcal (2) G-P(sol) polarization free energy of solvation -298.491 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 183.048 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.444 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -298.047 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.492 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.83 seconds