Wall clock time and date at job start Thu Jan 16 2020 23:28:58 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= 0 * 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 C 1.50703 * 1 3 3 C 1.38212 * 119.99738 * 2 1 4 4 C 1.38260 * 119.99796 * 180.02562 * 3 2 1 5 5 C 1.38211 * 119.99860 * 359.81283 * 4 3 2 6 6 C 1.38257 * 120.00110 * 0.43890 * 5 4 3 7 7 C 1.50699 * 120.00329 * 179.78618 * 6 5 4 8 8 N 1.46905 * 109.46705 * 24.73025 * 7 6 5 9 9 H 1.00904 * 109.47047 * 55.00127 * 8 7 6 10 10 H 1.00897 * 109.47196 * 294.99916 * 8 7 6 11 11 C 1.46902 * 109.47071 * 174.99848 * 8 7 6 12 12 C 1.50696 * 109.47055 * 179.97438 * 11 8 7 13 13 C 1.38372 * 119.87624 * 90.00103 * 12 11 8 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.50694 * 109.47238 * 264.73346 * 7 6 5 22 21 O 1.21924 * 120.00157 * 119.99578 * 21 7 6 23 22 O 1.21918 * 120.00117 * 299.99685 * 21 7 6 24 23 C 1.38218 * 119.99809 * 359.52177 * 6 5 4 25 24 C 1.50697 * 119.99605 * 180.25090 * 24 6 5 26 25 H 1.09001 * 109.47393 * 269.97860 * 1 2 3 27 26 H 1.09005 * 109.47272 * 29.97753 * 1 2 3 28 27 H 1.09002 * 109.47141 * 149.97622 * 1 2 3 29 28 H 1.07997 * 120.00407 * 359.97438 * 3 2 1 30 29 H 1.08003 * 119.99733 * 179.97438 * 4 3 2 31 30 H 1.07997 * 119.99964 * 180.23575 * 5 4 3 32 31 H 1.08995 * 109.47076 * 144.72423 * 7 6 5 33 32 H 1.09000 * 109.46885 * 60.00194 * 11 8 7 34 33 H 1.08999 * 109.46920 * 300.00556 * 11 8 7 35 34 H 1.08005 * 119.93680 * 359.97438 * 13 12 11 36 35 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 37 36 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 38 37 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 40 39 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 41 40 H 1.09004 * 109.47143 * 90.00127 * 25 24 6 42 41 H 1.09009 * 109.46786 * 209.99578 * 25 24 6 43 42 H 1.08996 * 109.47400 * 329.99623 * 25 24 6 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 1.5070 0.0000 0.0000 3 6 2.1980 1.1970 0.0000 4 6 3.5806 1.1970 -0.0005 5 6 4.2717 0.0000 0.0028 6 6 3.5804 -1.1973 -0.0024 7 6 4.3339 -2.5024 -0.0036 8 7 5.6664 -2.2990 0.5804 9 1 5.5726 -1.8894 1.4978 10 1 6.2019 -1.6811 -0.0107 11 6 6.3558 -3.5916 0.6895 12 6 7.7229 -3.3828 1.2880 13 6 7.8904 -3.4388 2.6604 14 6 9.1400 -3.2489 3.2137 15 6 10.2347 -2.9998 2.3876 16 8 11.8340 -2.8397 4.4192 17 8 12.7725 -2.5293 2.1670 18 6 10.0592 -2.9388 1.0061 19 6 8.8060 -3.1349 0.4633 20 6 4.4763 -2.9989 -1.4193 21 8 5.5851 -3.1677 -1.8974 22 8 3.4829 -3.2318 -2.0865 23 6 2.1982 -1.1973 -0.0011 24 6 1.4448 -2.5024 -0.0011 25 1 -0.3634 -0.0004 1.0277 26 1 -0.3634 0.8902 -0.5135 27 1 -0.3633 -0.8898 -0.5142 28 1 1.6581 2.1323 -0.0004 29 1 4.1206 2.1324 -0.0010 30 1 5.3516 0.0000 0.0063 31 1 3.7872 -3.2381 0.5863 32 1 6.4571 -4.0341 -0.3015 33 1 5.7772 -4.2591 1.3280 34 1 7.0414 -3.6315 3.2996 35 1 9.2696 -3.2924 4.2851 36 1 12.7449 -2.6933 4.7086 37 1 13.6064 -2.4084 2.6416 38 1 10.9032 -2.7420 0.3617 39 1 8.6694 -3.0916 -0.6073 40 1 1.2642 -2.8177 1.0266 41 1 0.4918 -2.3718 -0.5139 42 1 2.0334 -3.2617 -0.5160 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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) 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. CHARGE=0 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 REAL300018080958.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:28:58 Heat of formation + Delta-G solvation = 115.984921 kcal Electronic energy + Delta-G solvation = -26323.835310 eV Core-core repulsion = 22393.869061 eV Total energy + Delta-G solvation = -3929.966249 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -43.10163 -41.34848 -40.09420 -38.57308 -35.00694 -34.70220 -34.23504 -33.35093 -33.18625 -32.86046 -32.57666 -29.42253 -28.17142 -27.56073 -27.15316 -24.87305 -23.50063 -22.62723 -22.06594 -21.29956 -19.90178 -19.26609 -18.07108 -17.54147 -17.31683 -16.94209 -16.84701 -16.68688 -16.16326 -15.90079 -15.66878 -15.64093 -15.20775 -15.09050 -15.01315 -15.01049 -14.76630 -14.28801 -14.09428 -14.06305 -13.79879 -13.70203 -13.51686 -13.17536 -12.98465 -12.82208 -12.12430 -11.98815 -11.41961 -11.27191 -11.23200 -11.20378 -10.32837 -10.05205 -9.93484 -9.82802 -9.70099 -9.29894 -6.38332 -3.24245 -1.29530 -0.90938 -0.01658 0.19027 0.47114 1.40478 1.93577 2.28415 2.38759 2.54386 2.56041 2.65341 2.75267 2.89088 2.93850 3.07845 3.25462 3.46133 3.55206 3.64895 3.66662 3.83006 3.84450 3.88098 3.93038 3.94541 3.96950 4.12396 4.18600 4.21054 4.37532 4.47411 4.48136 4.55002 4.58325 4.69702 4.80368 4.84590 5.02273 5.15387 5.30989 5.38384 5.55645 5.81968 6.37691 6.56338 8.13513 8.38937 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.122 4.122 2 C -0.076 4.076 3 C -0.108 4.108 4 C -0.111 4.111 5 C -0.138 4.138 6 C -0.098 4.098 7 C -0.008 4.008 8 N -0.482 5.482 9 H 0.410 0.590 10 H 0.426 0.574 11 C 0.035 3.965 12 C -0.140 4.140 13 C -0.057 4.057 14 C -0.110 4.110 15 C 0.328 3.672 16 O -0.656 6.656 17 O -0.648 6.648 18 C -0.107 4.107 19 C -0.044 4.044 20 C 0.501 3.499 21 O -0.668 6.668 22 O -0.616 6.616 23 C -0.041 4.041 24 C -0.141 4.141 25 H 0.074 0.926 26 H 0.069 0.931 27 H 0.076 0.924 28 H 0.128 0.872 29 H 0.128 0.872 30 H 0.111 0.889 31 H 0.141 0.859 32 H 0.176 0.824 33 H 0.135 0.865 34 H 0.170 0.830 35 H 0.178 0.822 36 H 0.341 0.659 37 H 0.341 0.659 38 H 0.180 0.820 39 H 0.180 0.820 40 H 0.067 0.933 41 H 0.076 0.924 42 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.540 2.321 8.813 9.461 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 -0.178 4.178 2 C -0.076 4.076 3 C -0.126 4.126 4 C -0.129 4.129 5 C -0.157 4.157 6 C -0.099 4.099 7 C -0.113 4.113 8 N 0.027 4.973 9 H 0.240 0.760 10 H 0.260 0.740 11 C -0.087 4.087 12 C -0.140 4.140 13 C -0.075 4.075 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.485 6.485 17 O -0.477 6.477 18 C -0.124 4.124 19 C -0.062 4.062 20 C 0.330 3.670 21 O -0.584 6.584 22 O -0.523 6.523 23 C -0.041 4.041 24 C -0.197 4.197 25 H 0.092 0.908 26 H 0.088 0.912 27 H 0.095 0.905 28 H 0.146 0.854 29 H 0.146 0.854 30 H 0.129 0.871 31 H 0.159 0.841 32 H 0.193 0.807 33 H 0.153 0.847 34 H 0.187 0.813 35 H 0.195 0.805 36 H 0.176 0.824 37 H 0.177 0.823 38 H 0.197 0.803 39 H 0.197 0.803 40 H 0.085 0.915 41 H 0.095 0.905 42 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -4.013 1.659 7.681 8.824 hybrid contribution 2.305 0.926 1.403 2.853 sum -1.708 2.584 9.085 9.598 Atomic orbital electron populations 1.20927 0.90572 1.03662 1.02685 1.19884 0.96623 0.92263 0.98878 1.21177 0.94258 0.97894 0.99232 1.21009 0.94423 0.97661 0.99763 1.20658 0.98587 0.92454 1.03963 1.19038 0.94010 0.91390 1.05429 1.24252 0.79271 0.99827 1.07969 1.44103 1.17569 1.17180 1.18450 0.75995 0.73960 1.22756 0.90061 0.84826 1.11046 1.20116 0.95480 1.04631 0.93801 1.21229 0.94574 0.97733 0.93981 1.21649 0.86773 0.99505 1.04790 1.28958 0.54109 0.99874 0.85481 1.93446 1.26697 1.97397 1.30978 1.93457 1.27616 1.97422 1.29253 1.21770 0.99161 0.99658 0.91857 1.21458 0.87258 0.95347 1.02125 1.17829 0.87929 0.78617 0.82630 1.90770 1.30818 1.64768 1.72074 1.90879 1.43422 1.59030 1.59008 1.19452 0.91876 0.95825 0.96960 1.21209 1.01635 0.94865 1.01944 0.90762 0.91186 0.90523 0.85440 0.85384 0.87062 0.84102 0.80658 0.84683 0.81314 0.80497 0.82356 0.82263 0.80325 0.80286 0.91454 0.90513 0.88363 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.12 0.17 9.61 36.01 0.35 0.52 16 2 C -0.08 0.01 5.88 -104.63 -0.62 -0.61 16 3 C -0.11 0.10 9.70 -39.58 -0.38 -0.29 16 4 C -0.11 0.22 10.05 -39.58 -0.40 -0.18 16 5 C -0.14 0.45 9.15 -39.58 -0.36 0.09 16 6 C -0.10 0.19 4.87 -104.62 -0.51 -0.32 16 7 C -0.01 0.03 1.90 -70.02 -0.13 -0.10 16 8 N -0.48 5.05 1.04 -110.46 -0.11 4.93 16 9 H 0.41 -6.08 8.44 -39.29 -0.33 -6.41 16 10 H 0.43 -4.44 6.68 -39.29 -0.26 -4.70 16 11 C 0.03 -0.36 5.11 -4.98 -0.03 -0.39 16 12 C -0.14 1.45 5.36 -104.53 -0.56 0.89 16 13 C -0.06 0.60 9.68 -39.63 -0.38 0.21 16 14 C -0.11 0.70 9.75 -39.25 -0.38 0.32 16 15 C 0.33 -0.91 9.80 -38.72 -0.38 -1.29 16 16 O -0.66 -3.50 17.25 -57.73 -1.00 -4.50 16 17 O -0.65 -3.62 17.25 -57.73 -1.00 -4.62 16 18 C -0.11 0.57 9.75 -39.25 -0.38 0.19 16 19 C -0.04 0.37 9.68 -39.63 -0.38 -0.02 16 20 C 0.50 2.50 6.97 36.00 0.25 2.75 16 21 O -0.67 -4.39 14.79 -20.23 -0.30 -4.69 16 22 O -0.62 -6.78 15.65 -20.22 -0.32 -7.10 16 23 C -0.04 0.00 5.80 -104.63 -0.61 -0.61 16 24 C -0.14 0.01 8.71 36.00 0.31 0.32 16 25 H 0.07 -0.19 8.14 -51.93 -0.42 -0.61 16 26 H 0.07 -0.13 8.09 -51.93 -0.42 -0.55 16 27 H 0.08 -0.09 5.95 -51.93 -0.31 -0.39 16 28 H 0.13 -0.30 8.06 -52.49 -0.42 -0.72 16 29 H 0.13 -0.48 8.06 -52.48 -0.42 -0.91 16 30 H 0.11 -0.79 6.41 -52.49 -0.34 -1.13 16 31 H 0.14 -0.84 6.94 -51.93 -0.36 -1.20 16 32 H 0.18 -1.14 5.59 -51.93 -0.29 -1.43 16 33 H 0.14 -1.76 8.05 -51.93 -0.42 -2.18 16 34 H 0.17 -2.36 8.06 -52.48 -0.42 -2.78 16 35 H 0.18 -1.03 7.77 -52.49 -0.41 -1.43 16 36 H 0.34 1.06 8.90 45.56 0.41 1.46 16 37 H 0.34 1.10 8.90 45.56 0.41 1.50 16 38 H 0.18 -0.80 7.77 -52.49 -0.41 -1.20 16 39 H 0.18 -1.64 8.06 -52.48 -0.42 -2.06 16 40 H 0.07 -0.17 8.14 -51.93 -0.42 -0.60 16 41 H 0.08 0.03 5.95 -51.92 -0.31 -0.28 16 42 H 0.10 0.22 4.68 -51.93 -0.24 -0.02 16 LS Contribution 346.38 15.07 5.22 5.22 Total: 0.00 -27.01 346.38 -7.92 -34.93 By element: Atomic # 1 Polarization: -19.82 SS G_CDS: -5.82 Total: -25.64 kcal Atomic # 6 Polarization: 6.07 SS G_CDS: -4.60 Total: 1.47 kcal Atomic # 7 Polarization: 5.05 SS G_CDS: -0.11 Total: 4.93 kcal Atomic # 8 Polarization: -18.30 SS G_CDS: -2.61 Total: -20.91 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -27.01 -7.92 -34.93 kcal The number of atoms in the molecule is 42 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. REAL300018080958.mol2 43 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 150.913 kcal (2) G-P(sol) polarization free energy of solvation -27.008 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.905 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.920 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.928 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.985 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds