Wall clock time and date at job start Mon Jan 13 2020 20:47:02 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 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.08999 * 110.01501 * 19.29285 * 4 2 1 6 6 C 1.54273 * 110.02935 * 257.90989 * 4 2 1 7 7 C 1.54897 * 104.19356 * 217.10025 * 6 4 2 8 8 C 1.54898 * 102.74682 * 37.94172 * 7 6 4 9 9 C 1.53872 * 110.03583 * 140.68836 * 4 2 1 10 10 H 1.08990 * 110.02542 * 0.02562 * 9 4 2 11 11 N 1.46500 * 110.13042 * 238.57720 * 9 4 2 12 12 S 1.65594 * 119.99920 * 146.38781 * 11 9 4 13 13 O 1.42101 * 106.40549 * 178.53915 * 12 11 9 14 14 O 1.42102 * 106.40308 * 311.45884 * 12 11 9 15 15 C 1.76203 * 107.22060 * 65.00042 * 12 11 9 16 16 C 1.38240 * 119.99833 * 270.27117 * 15 12 11 17 17 C 1.38234 * 120.00183 * 179.97438 * 16 15 12 18 18 C 1.38237 * 119.99702 * 359.97438 * 17 16 15 19 Xx 1.80999 * 119.99980 * 179.97438 * 18 17 16 20 19 F 9.99415 * 141.53662 * 334.54460 * 4 1 2 21 20 F 1.60996 * 90.00267 * 135.00320 * 19 18 17 22 21 F 1.61002 * 89.99698 * 315.00032 * 19 18 17 23 22 F 1.61004 * 89.99967 * 225.00367 * 19 18 17 24 23 F 1.61001 * 90.00037 * 44.99872 * 19 18 17 25 24 C 1.38237 * 120.00065 * 359.95652 * 18 17 16 26 25 C 1.38229 * 120.00289 * 90.00151 * 15 12 11 27 26 H 1.08994 * 110.48737 * 335.77733 * 6 4 2 28 27 H 1.08995 * 110.49088 * 98.42547 * 6 4 2 29 28 H 1.08996 * 110.75863 * 156.25126 * 7 6 4 30 29 H 1.08992 * 110.75636 * 279.62856 * 7 6 4 31 30 H 1.08999 * 110.48424 * 80.73559 * 8 7 6 32 31 H 1.08996 * 110.48344 * 203.37824 * 8 7 6 33 32 H 0.97001 * 120.00142 * 326.38505 * 11 9 4 34 33 H 1.07998 * 119.99992 * 359.97438 * 16 15 12 35 34 H 1.07994 * 120.00333 * 179.97438 * 17 16 15 36 35 H 1.08002 * 119.99900 * 180.02562 * 25 18 17 37 36 H 1.08005 * 120.00118 * 0.20613 * 26 15 12 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 1.3223 -2.1130 -0.3284 6 6 2.4999 -1.6041 1.4248 7 6 3.8851 -2.2550 1.1860 8 6 4.4392 -1.4485 -0.0149 9 6 3.2050 -1.2065 -0.9102 10 1 3.2581 -0.2147 -1.3589 11 7 3.1371 -2.2281 -1.9580 12 16 3.7478 -1.9111 -3.4642 13 8 3.5637 -3.0945 -4.2291 14 8 3.2266 -0.6469 -3.8507 15 6 5.4880 -1.6988 -3.2874 16 6 6.0088 -0.4441 -3.0313 17 6 7.3740 -0.2776 -2.8921 18 6 8.2184 -1.3659 -3.0085 19 9 11.5963 -0.9534 -2.6675 20 9 10.0695 -2.4517 -1.8848 21 9 9.9425 0.1562 -3.7691 22 9 10.2504 -2.0719 -4.1224 23 9 9.7617 -0.2235 -1.5314 24 6 7.6976 -2.6208 -3.2632 25 6 6.3321 -2.7878 -3.3993 26 1 2.6054 -0.6812 1.9951 27 1 1.8361 -2.2982 1.9401 28 1 4.5246 -2.1342 2.0603 29 1 3.7774 -3.3082 0.9272 30 1 4.8577 -0.5005 0.3229 31 1 5.1903 -2.0291 -0.5502 32 1 2.7344 -3.0902 -1.7695 33 1 5.3490 0.4060 -2.9399 34 1 7.7808 0.7026 -2.6924 35 1 8.3573 -3.4711 -3.3537 36 1 5.9252 -3.7682 -3.5984 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). 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 REAL300008367125.mol2 37 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 20:47:02 Heat of formation + Delta-G solvation = 155.872040 kcal Electronic energy + Delta-G solvation = -33969.572319 eV Core-core repulsion = 28167.896496 eV Total energy + Delta-G solvation = -5801.675823 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 18.37 seconds Orbital eigenvalues (eV) -44.41000 -44.26023 -44.21689 -44.11813 -43.58717 -41.22529 -40.51910 -38.58780 -38.18256 -37.17095 -34.82498 -34.32445 -33.15763 -32.92046 -29.87628 -28.26444 -24.75956 -24.54728 -22.60194 -21.75562 -20.88836 -20.04473 -19.45819 -18.45873 -17.71264 -17.27249 -16.74265 -16.55584 -16.47178 -16.15771 -15.76700 -15.50373 -15.46278 -15.29082 -15.14017 -15.02660 -14.77604 -14.64516 -14.45479 -14.40217 -14.21463 -14.17783 -14.04902 -13.92992 -13.82689 -13.71133 -13.63772 -13.43147 -13.38270 -13.13491 -13.06918 -12.87512 -12.53365 -12.32704 -12.08897 -11.98430 -11.92304 -11.74261 -11.50526 -11.41988 -11.41100 -11.01312 -10.63212 -10.28786 -10.18957 -9.42506 -5.28416 -4.82008 -3.42577 -1.42771 -0.91635 -0.68622 1.31948 1.81689 2.46728 2.48775 2.71788 2.78773 3.01208 3.32236 3.48378 3.64121 3.76874 3.80113 3.90968 3.96914 4.05286 4.23771 4.26433 4.42496 4.46731 4.55800 4.66740 4.68345 4.71986 4.84478 4.88932 5.08395 5.22932 5.30306 5.45553 5.52369 6.05082 8.10605 8.39544 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014196 B = 0.003496 C = 0.003211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1971.968724 B = 8008.324322 C = 8719.239291 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.752 6.752 2 C 0.472 3.528 3 O -0.727 6.727 4 C -0.152 4.152 5 H 0.083 0.917 6 C -0.108 4.108 7 C -0.106 4.106 8 C -0.136 4.136 9 C 0.159 3.841 10 H 0.079 0.921 11 N -1.092 6.092 12 S 2.712 3.288 13 O -0.951 6.951 14 O -0.976 6.976 15 C -0.669 4.669 16 C 0.047 3.953 17 C -0.124 4.124 18 C 0.387 3.613 19 F -0.207 7.207 20 F -0.152 7.152 21 F -0.166 7.166 22 F -0.160 7.160 23 F -0.158 7.158 24 C -0.118 4.118 25 C 0.067 3.933 26 H 0.038 0.962 27 H 0.072 0.928 28 H 0.084 0.916 29 H 0.097 0.903 30 H 0.075 0.925 31 H 0.107 0.893 32 H 0.433 0.567 33 H 0.201 0.799 34 H 0.198 0.802 35 H 0.212 0.788 36 H 0.234 0.766 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.638 -13.612 -6.343 20.286 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 -0.671 6.671 2 C 0.312 3.688 3 O -0.645 6.645 4 C -0.175 4.175 5 H 0.101 0.899 6 C -0.146 4.146 7 C -0.143 4.143 8 C -0.175 4.175 9 C 0.051 3.949 10 H 0.097 0.903 11 N -0.855 5.855 12 S 2.799 3.201 13 O -0.941 6.941 14 O -0.966 6.966 15 C -0.753 4.753 16 C 0.029 3.971 17 C -0.142 4.142 18 C 0.381 3.619 19 F -0.207 7.207 20 F -0.151 7.151 21 F -0.164 7.164 22 F -0.158 7.158 23 F -0.157 7.157 24 C -0.135 4.135 25 C 0.049 3.951 26 H 0.057 0.943 27 H 0.091 0.909 28 H 0.102 0.898 29 H 0.116 0.884 30 H 0.094 0.906 31 H 0.126 0.874 32 H 0.271 0.729 33 H 0.218 0.782 34 H 0.215 0.785 35 H 0.228 0.772 36 H 0.250 0.750 Dipole moment (debyes) X Y Z Total from point charges 13.025 -13.032 -7.169 19.771 hybrid contribution 1.505 0.479 0.698 1.726 sum 14.530 -12.553 -6.472 20.263 Atomic orbital electron populations 1.90591 1.21005 1.91775 1.63771 1.19274 0.85876 0.88945 0.74712 1.90560 1.74068 1.37007 1.62875 1.22848 0.97485 0.99063 0.98059 0.89913 1.22207 0.98704 0.99860 0.93807 1.22480 0.93554 0.99977 0.98296 1.22986 0.95875 1.01746 0.96921 1.21336 0.95240 0.90048 0.88246 0.90311 1.55362 1.74723 1.25896 1.29521 1.01483 0.73245 0.73135 0.72240 1.93617 1.85216 1.47782 1.67486 1.93656 1.76810 1.44984 1.81156 1.31722 1.28499 1.00650 1.14454 1.21487 0.88969 0.98120 0.88566 1.22024 0.88628 1.01757 1.01822 1.28022 0.33117 0.96093 1.04663 2.00000 1.97784 1.24799 1.98159 1.99919 1.97617 1.18680 1.98885 1.99921 1.89145 1.29019 1.98349 1.99919 1.97765 1.33050 1.85079 1.99922 1.87327 1.40618 1.87796 1.22276 0.94560 0.96046 1.00663 1.21702 0.84693 1.00854 0.87825 0.94325 0.90905 0.89755 0.88430 0.90612 0.87449 0.72885 0.78248 0.78539 0.77161 0.74991 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 382. 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 -0.75 -53.28 18.00 19.05 0.34 -52.94 16 2 C 0.47 29.05 6.81 71.23 0.49 29.54 16 3 O -0.73 -48.42 16.96 19.04 0.32 -48.10 16 4 C -0.15 -6.29 3.12 -10.82 -0.03 -6.32 16 5 H 0.08 3.22 7.74 -2.39 -0.02 3.21 16 6 C -0.11 -3.61 6.35 31.67 0.20 -3.41 16 7 C -0.11 -2.20 6.91 31.89 0.22 -1.98 16 8 C -0.14 -2.87 6.54 31.71 0.21 -2.66 16 9 C 0.16 4.81 3.08 45.75 0.14 4.95 16 10 H 0.08 2.92 6.47 -2.39 -0.02 2.90 16 11 N -1.09 -22.93 5.42 -166.23 -0.90 -23.83 16 12 S 2.71 52.17 5.72 -56.49 -0.32 51.85 16 13 O -0.95 -18.68 17.28 -128.00 -2.21 -20.90 16 14 O -0.98 -29.15 16.65 -128.00 -2.13 -31.29 16 15 C -0.67 -7.25 5.39 22.27 0.12 -7.13 16 16 C 0.05 0.54 9.52 22.27 0.21 0.75 16 17 C -0.12 -1.51 8.62 22.27 0.19 -1.31 16 18 C 0.39 5.71 4.82 22.27 0.11 5.82 16 19 F -0.21 -7.74 16.66 44.97 0.75 -6.99 16 20 F -0.15 -4.05 15.31 44.97 0.69 -3.36 16 21 F -0.17 -4.82 15.31 44.97 0.69 -4.13 16 22 F -0.16 -4.30 15.31 44.97 0.69 -3.61 16 23 F -0.16 -4.58 15.32 44.97 0.69 -3.90 16 24 C -0.12 -0.86 8.62 22.27 0.19 -0.67 16 25 C 0.07 0.30 9.52 22.27 0.21 0.52 16 26 H 0.04 1.52 7.85 -2.39 -0.02 1.50 16 27 H 0.07 2.23 8.14 -2.39 -0.02 2.21 16 28 H 0.08 1.50 8.14 -2.39 -0.02 1.48 16 29 H 0.10 1.44 8.14 -2.39 -0.02 1.42 16 30 H 0.08 1.73 8.14 -2.39 -0.02 1.71 16 31 H 0.11 1.24 7.48 -2.39 -0.02 1.22 16 32 H 0.43 6.78 8.64 -96.75 -0.84 5.94 16 33 H 0.20 2.25 7.62 -2.91 -0.02 2.23 16 34 H 0.20 2.16 7.40 -2.91 -0.02 2.13 16 35 H 0.21 0.74 7.40 -2.91 -0.02 0.72 16 36 H 0.23 -0.66 7.62 -2.91 -0.02 -0.68 16 Total: -1.00 -102.90 338.02 -0.21 -103.11 By element: Atomic # 1 Polarization: 27.06 SS G_CDS: -1.07 Total: 25.99 kcal Atomic # 6 Polarization: 15.83 SS G_CDS: 2.26 Total: 18.09 kcal Atomic # 7 Polarization: -22.93 SS G_CDS: -0.90 Total: -23.83 kcal Atomic # 8 Polarization: -149.55 SS G_CDS: -3.68 Total: -153.22 kcal Atomic # 9 Polarization: -25.49 SS G_CDS: 3.50 Total: -21.99 kcal Atomic # 16 Polarization: 52.17 SS G_CDS: -0.32 Total: 51.85 kcal Total: -102.90 -0.21 -103.11 kcal The number of atoms in the molecule is 36 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. REAL300008367125.mol2 37 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 258.987 kcal (2) G-P(sol) polarization free energy of solvation -102.902 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.085 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.114 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.872 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.37 seconds