Wall clock time and date at job start Mon Jan 13 2020 19:26:17 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 C 2 2 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 C 1.52999 * 109.46889 * 180.02562 * 3 2 1 5 5 C 1.53002 * 109.47128 * 180.02562 * 4 3 2 6 6 N 1.46501 * 109.47409 * 64.99739 * 5 4 3 7 7 S 1.65596 * 120.00261 * 215.00365 * 6 5 4 8 8 O 1.42102 * 106.40426 * 178.53829 * 7 6 5 9 9 O 1.42101 * 106.40181 * 311.45406 * 7 6 5 10 10 C 1.76194 * 107.21853 * 64.99786 * 7 6 5 11 11 C 1.38232 * 120.00113 * 270.27341 * 10 7 6 12 12 C 1.38240 * 120.00052 * 180.02562 * 11 10 7 13 13 C 1.38234 * 119.99938 * 359.97438 * 12 11 10 14 Xx 1.81000 * 119.99701 * 179.97438 * 13 12 11 15 14 F 8.22263 * 57.67533 * 333.64245 * 2 1 3 16 15 F 1.61003 * 89.99727 * 134.99524 * 14 13 12 17 16 F 1.60996 * 90.00211 * 314.99752 * 14 13 12 18 17 F 1.60995 * 89.99953 * 224.99405 * 14 13 12 19 18 F 1.61001 * 89.99985 * 44.99671 * 14 13 12 20 19 C 1.38235 * 120.00239 * 359.95051 * 13 12 11 21 20 C 1.38234 * 119.99582 * 359.86362 * 20 13 12 22 21 C 1.50703 * 109.47473 * 184.99938 * 5 4 3 23 22 O 1.21911 * 119.99729 * 69.99584 * 22 5 4 24 23 O 1.21921 * 119.99806 * 250.00342 * 22 5 4 25 24 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 26 25 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 27 26 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 28 27 H 1.08997 * 109.47442 * 300.00036 * 3 2 1 29 28 H 1.08997 * 109.47171 * 60.00232 * 3 2 1 30 29 H 1.09008 * 109.47201 * 299.99764 * 4 3 2 31 30 H 1.08997 * 109.47286 * 59.99983 * 4 3 2 32 31 H 1.09002 * 109.47110 * 305.00212 * 5 4 3 33 32 H 0.97010 * 119.99777 * 35.00048 * 6 5 4 34 33 H 1.07996 * 120.00066 * 359.97438 * 11 10 7 35 34 H 1.08003 * 119.99928 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00001 * 180.02562 * 20 13 12 37 36 H 1.08007 * 119.99866 * 179.97438 * 21 20 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 -0.0006 5 6 4.1578 2.5824 0.0000 6 7 3.8236 3.2652 1.2523 7 16 3.5550 4.8993 1.2584 8 8 3.2248 5.2468 2.5961 9 8 4.6363 5.4863 0.5473 10 6 2.1085 5.1937 0.2963 11 6 2.2166 5.4183 -1.0633 12 6 1.0818 5.6498 -1.8180 13 6 -0.1612 5.6561 -1.2131 14 9 -2.9677 6.2260 -3.0849 15 9 -2.3892 4.7381 -1.4606 16 9 -0.9047 7.1816 -2.9417 17 9 -2.1896 6.9729 -1.0737 18 9 -1.1043 4.9468 -3.3287 19 6 -0.2694 5.4299 0.1463 20 6 0.8651 5.1947 0.9003 21 6 5.6551 2.4658 -0.1244 22 8 6.1524 2.0945 -1.1738 23 8 6.3690 2.7426 0.8243 24 1 -0.3633 -1.0277 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 1.6886 1.8464 -0.8899 28 1 1.6886 1.8464 0.8900 29 1 3.8575 0.6436 0.8892 30 1 3.8567 0.6439 -0.8908 31 1 3.7667 3.1546 -0.8413 32 1 3.7596 2.7601 2.0781 33 1 3.1877 5.4137 -1.5359 34 1 1.1663 5.8257 -2.8803 35 1 -1.2406 5.4345 0.6189 36 1 0.7805 5.0184 1.9625 RHF calculation, no. of doubly occupied orbitals= 67 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008098452.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 19:26:17 Heat of formation + Delta-G solvation = 160.296674 kcal Electronic energy + Delta-G solvation = -35077.271120 eV Core-core repulsion = 29085.331112 eV Total energy + Delta-G solvation = -5991.940008 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 14.94 seconds Orbital eigenvalues (eV) -43.22127 -43.10087 -42.97935 -42.91424 -42.67400 -40.54359 -38.40897 -37.51181 -37.18647 -35.87378 -34.82546 -32.54255 -32.47684 -32.18302 -30.86152 -27.04268 -25.15629 -24.13847 -23.80731 -21.65776 -19.98021 -18.86177 -18.30877 -17.43476 -16.86524 -16.44782 -16.05340 -15.99500 -15.59178 -15.49549 -15.05450 -14.91217 -14.70910 -14.47743 -14.12968 -13.99982 -13.62601 -13.47470 -13.43346 -13.35952 -13.17125 -13.13074 -12.99370 -12.90836 -12.84180 -12.78285 -12.65100 -12.47252 -12.42211 -12.15178 -12.10627 -11.96369 -11.75697 -11.58118 -11.26308 -11.20524 -10.99838 -10.80275 -10.75394 -10.74832 -10.43282 -10.22850 -9.99260 -9.67171 -7.82038 -7.68199 -7.16032 -4.15844 -3.66109 -2.75591 -0.69500 -0.12122 0.20027 2.00651 3.00580 3.10978 3.33966 3.52741 3.62804 3.72271 3.93746 4.38172 4.41384 4.53039 4.71469 4.76198 4.87509 5.03246 5.08527 5.12817 5.25548 5.26445 5.32608 5.41326 5.52671 5.63222 5.77340 6.04917 6.27452 6.49665 6.53542 7.14035 7.22112 10.35150 10.70838 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.010891 B = 0.004055 C = 0.003529 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2570.413696 B = 6902.680193 C = 7932.545629 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.388 6.388 3 C 0.059 3.941 4 C -0.108 4.108 5 C 0.084 3.916 6 N -1.075 6.075 7 S 2.690 3.310 8 O -0.952 6.952 9 O -0.918 6.918 10 C -0.674 4.674 11 C 0.038 3.962 12 C -0.129 4.129 13 C 0.416 3.584 14 F -0.131 7.131 15 F -0.171 7.171 16 F -0.170 7.170 17 F -0.173 7.173 18 F -0.163 7.163 19 C -0.133 4.133 20 C 0.035 3.965 21 C 0.492 3.508 22 O -0.688 6.688 23 O -0.672 6.672 24 H 0.084 0.916 25 H 0.039 0.961 26 H 0.038 0.962 27 H 0.044 0.956 28 H 0.046 0.954 29 H 0.078 0.922 30 H 0.092 0.908 31 H 0.077 0.923 32 H 0.421 0.579 33 H 0.198 0.802 34 H 0.195 0.805 35 H 0.192 0.808 36 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.302 3.516 3.076 15.046 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 -0.067 4.067 2 O -0.307 6.307 3 C -0.017 4.017 4 C -0.147 4.147 5 C -0.025 4.025 6 N -0.838 5.838 7 S 2.770 3.230 8 O -0.942 6.942 9 O -0.907 6.907 10 C -0.753 4.753 11 C 0.019 3.981 12 C -0.147 4.147 13 C 0.410 3.590 14 F -0.131 7.131 15 F -0.169 7.169 16 F -0.168 7.168 17 F -0.171 7.171 18 F -0.161 7.161 19 C -0.151 4.151 20 C 0.017 3.983 21 C 0.324 3.676 22 O -0.603 6.603 23 O -0.585 6.585 24 H 0.103 0.897 25 H 0.057 0.943 26 H 0.057 0.943 27 H 0.062 0.938 28 H 0.065 0.935 29 H 0.097 0.903 30 H 0.111 0.889 31 H 0.095 0.905 32 H 0.257 0.743 33 H 0.215 0.785 34 H 0.212 0.788 35 H 0.209 0.791 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -13.279 4.063 3.252 14.262 hybrid contribution -2.678 0.152 -0.976 2.855 sum -15.957 4.215 2.276 16.660 Atomic orbital electron populations 1.22731 0.81548 1.02635 0.99739 1.87918 1.19201 1.28267 1.95338 1.22716 0.95036 0.84504 0.99486 1.21564 0.91227 0.96920 1.05030 1.22530 1.04778 0.92601 0.82584 1.55037 1.84377 1.27013 1.17417 1.02650 0.73316 0.73521 0.73487 1.93593 1.84693 1.82560 1.33352 1.93693 1.47108 1.75638 1.74288 1.32515 1.21431 1.12156 1.09155 1.21501 0.96869 0.89237 0.90460 1.22143 0.84382 1.01806 1.06365 1.27242 0.53147 1.01718 0.76875 1.99999 1.99811 1.13890 1.99358 1.99920 1.97010 1.23807 1.96157 1.99923 1.87986 1.31019 1.97859 1.99922 1.97072 1.39172 1.80923 1.99921 1.92778 1.31369 1.92072 1.22070 1.03545 1.01805 0.87683 1.21305 0.85787 0.90564 1.00651 1.18215 0.85371 0.78147 0.85860 1.90698 1.75482 1.58819 1.35336 1.90664 1.62330 1.60297 1.45252 0.89733 0.94278 0.94292 0.93797 0.93529 0.90321 0.88936 0.90518 0.74344 0.78503 0.78841 0.79061 0.78899 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 311. 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 0.03 0.30 11.01 101.05 1.11 1.41 16 2 O -0.39 -5.33 10.70 -35.23 -0.38 -5.70 16 3 C 0.06 0.76 5.83 37.16 0.22 0.97 16 4 C -0.11 -1.79 5.17 -26.73 -0.14 -1.93 16 5 C 0.08 1.59 2.64 -69.08 -0.18 1.40 16 6 N -1.07 -16.60 4.43 -5.88 -0.03 -16.62 16 7 S 2.69 37.22 5.65 -107.50 -0.61 36.61 16 8 O -0.95 -13.58 17.28 -57.17 -0.99 -14.57 16 9 O -0.92 -16.86 17.05 -57.17 -0.97 -17.84 16 10 C -0.67 -6.13 5.82 -39.58 -0.23 -6.36 16 11 C 0.04 0.31 8.88 -39.58 -0.35 -0.04 16 12 C -0.13 -1.06 8.62 -39.58 -0.34 -1.40 16 13 C 0.42 4.07 4.82 -39.58 -0.19 3.88 16 14 F -0.13 -2.43 16.67 2.25 0.04 -2.39 16 15 F -0.17 -2.55 15.31 2.25 0.03 -2.51 16 16 F -0.17 -2.62 15.31 2.25 0.03 -2.58 16 17 F -0.17 -2.60 15.33 2.25 0.03 -2.56 16 18 F -0.16 -2.52 15.30 2.25 0.03 -2.49 16 19 C -0.13 -0.94 8.62 -39.58 -0.34 -1.28 16 20 C 0.04 0.23 9.52 -39.58 -0.38 -0.15 16 21 C 0.49 13.79 7.36 36.01 0.26 14.06 16 22 O -0.69 -21.86 18.00 -20.22 -0.36 -22.22 16 23 O -0.67 -21.06 17.36 -20.23 -0.35 -21.41 16 24 H 0.08 0.73 8.14 -51.93 -0.42 0.30 16 25 H 0.04 0.33 8.14 -51.93 -0.42 -0.09 16 26 H 0.04 0.37 8.14 -51.93 -0.42 -0.05 16 27 H 0.04 0.51 8.14 -51.93 -0.42 0.08 16 28 H 0.05 0.48 7.75 -51.93 -0.40 0.08 16 29 H 0.08 1.32 8.14 -51.92 -0.42 0.90 16 30 H 0.09 1.69 8.14 -51.93 -0.42 1.26 16 31 H 0.08 1.23 7.21 -51.93 -0.37 0.85 16 32 H 0.42 5.68 8.84 -34.47 -0.30 5.38 16 33 H 0.20 1.49 7.62 -52.49 -0.40 1.09 16 34 H 0.19 1.33 7.40 -52.48 -0.39 0.94 16 35 H 0.19 1.02 7.40 -52.49 -0.39 0.63 16 36 H 0.19 0.71 7.62 -52.48 -0.40 0.31 16 LS Contribution 349.38 15.07 5.27 5.27 Total: -1.00 -42.78 349.38 -4.00 -46.78 By element: Atomic # 1 Polarization: 16.86 SS G_CDS: -5.20 Total: 11.67 kcal Atomic # 6 Polarization: 11.14 SS G_CDS: -0.56 Total: 10.58 kcal Atomic # 7 Polarization: -16.60 SS G_CDS: -0.03 Total: -16.62 kcal Atomic # 8 Polarization: -78.69 SS G_CDS: -3.05 Total: -81.74 kcal Atomic # 9 Polarization: -12.72 SS G_CDS: 0.18 Total: -12.54 kcal Atomic # 16 Polarization: 37.22 SS G_CDS: -0.61 Total: 36.61 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -42.78 -4.00 -46.78 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. REAL300008098452.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 207.077 kcal (2) G-P(sol) polarization free energy of solvation -42.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.298 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.002 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.781 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.297 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.95 seconds