Wall clock time and date at job start Mon Jan 13 2020 22:02:16 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 O 2 2 C 1.21919 * 1 3 3 O 1.21927 * 120.00202 * 2 1 4 4 C 1.50699 * 119.99923 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.62584 * 3.72812 * 4 2 1 6 6 O 1.21281 * 119.99601 * 110.23796 * 5 4 2 7 7 N 1.34776 * 119.99860 * 290.23661 * 5 4 2 8 8 C 1.47600 * 118.64711 * 1.63810 * 7 5 4 9 9 C 1.53978 * 112.12469 * 137.85345 * 8 7 5 10 10 C 1.50880 * 110.11228 * 319.46336 * 9 8 7 11 11 C 1.52568 * 109.35721 * 91.87221 * 10 9 8 12 Xx 1.57005 * 108.51235 * 153.73156 * 11 10 9 13 12 O 1.41995 * 119.99803 * 150.00176 * 12 11 10 14 13 O 1.41994 * 119.99970 * 330.00389 * 12 11 10 15 14 C 1.47093 * 114.33064 * 274.98760 * 11 10 9 16 15 C 1.44581 * 118.63915 * 181.65815 * 7 5 4 17 16 C 1.50475 * 109.78978 * 124.21610 * 4 2 1 18 17 C 1.54059 * 112.49846 * 213.95656 * 17 4 2 19 18 C 1.54075 * 112.81961 * 318.28330 * 18 17 4 20 19 C 1.50476 * 112.49481 * 318.28575 * 19 18 17 21 20 C 1.54246 * 108.52446 * 94.14767 * 20 19 18 22 21 C 1.45534 * 112.40418 * 280.01337 * 21 20 19 23 22 H 1.09000 * 108.95057 * 258.55384 * 8 7 5 24 23 H 1.09006 * 108.94769 * 17.18447 * 8 7 5 25 24 H 1.08997 * 109.36871 * 199.25961 * 9 8 7 26 25 H 1.09006 * 109.35208 * 79.65798 * 9 8 7 27 26 H 1.08998 * 109.48797 * 331.91006 * 10 9 8 28 27 H 1.08995 * 109.49040 * 211.83594 * 10 9 8 29 28 H 1.09005 * 108.51460 * 36.08974 * 11 10 9 30 29 H 0.96705 * 114.00216 * 180.02562 * 13 12 11 31 30 H 0.96695 * 114.00042 * 179.97438 * 14 12 11 32 31 H 1.08999 * 109.32883 * 183.06347 * 15 11 10 33 32 H 1.08991 * 109.32864 * 302.71853 * 15 11 10 34 33 H 1.08998 * 109.44735 * 150.68753 * 16 7 5 35 34 H 1.09004 * 109.42812 * 30.75694 * 16 7 5 36 35 H 1.09000 * 108.87521 * 334.73644 * 17 4 2 37 36 H 1.09000 * 108.87256 * 93.17686 * 17 4 2 38 37 H 1.09001 * 108.81613 * 197.42337 * 18 17 4 39 38 H 1.09001 * 108.81569 * 79.14381 * 18 17 4 40 39 H 1.08995 * 108.87885 * 197.50728 * 19 18 17 41 40 H 1.09004 * 108.79524 * 79.00646 * 19 18 17 42 41 H 1.08997 * 109.62510 * 334.43621 * 20 19 18 43 42 H 1.09003 * 109.62801 * 213.85749 * 20 19 18 44 43 H 1.09002 * 108.89151 * 159.25949 * 21 20 19 45 44 H 1.08999 * 108.89573 * 40.76639 * 21 20 19 46 45 H 1.09000 * 108.89868 * 301.18406 * 22 21 20 47 46 H 1.08998 * 108.81714 * 182.63693 * 22 21 20 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9990 -2.4517 -0.0912 6 8 0.9394 -3.1170 -1.1035 7 7 0.1947 -2.7379 0.9517 8 6 0.2665 -1.8863 2.1552 9 6 -1.1283 -1.5692 2.7252 10 6 -2.0967 -1.2907 1.6021 11 6 -2.7951 -2.5872 1.2035 12 8 -4.7644 -3.0709 -0.4086 13 8 -4.8836 -1.0666 1.0118 14 6 -2.0487 -3.4046 0.2349 15 6 -0.7026 -3.8666 0.8455 16 6 2.9169 -1.3488 -1.1702 17 6 3.0783 -2.7691 -1.7448 18 6 3.1895 -3.8475 -0.6500 19 6 4.0641 -3.4164 0.4960 20 6 3.1687 -2.8034 1.5922 21 6 2.7962 -1.4274 1.2990 22 1 0.8524 -2.3997 2.9176 23 1 0.7646 -0.9515 1.8981 24 1 -1.0640 -0.6945 3.3723 25 1 -1.4834 -2.4206 3.3059 26 1 -1.5545 -0.8913 0.7451 27 1 -2.8391 -0.5648 1.9337 28 1 -2.9591 -3.1824 2.1018 29 1 -5.6249 -2.7696 -0.7310 30 1 -5.7343 -0.9301 0.5728 31 1 -2.6423 -4.2787 -0.0328 32 1 -1.8522 -2.8141 -0.6599 33 1 -0.8782 -4.2851 1.8365 34 1 -0.2551 -4.6265 0.2048 35 1 2.5379 -0.6924 -1.9535 36 1 3.8931 -0.9850 -0.8496 37 1 3.9772 -2.7992 -2.3605 38 1 2.2166 -2.9939 -2.3734 39 1 3.6052 -4.7543 -1.0892 40 1 2.1917 -4.0658 -0.2694 41 1 4.7807 -2.6716 0.1497 42 1 4.5944 -4.2802 0.8970 43 1 3.7045 -2.8295 2.5411 44 1 2.2628 -3.4025 1.6839 45 1 3.7024 -0.8298 1.1998 46 1 2.2065 -1.0384 2.1290 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-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 REAL300009850726.mol2 47 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 22:02:16 Heat of formation + Delta-G solvation = -54.275196 kcal Electronic energy + Delta-G solvation = -30900.585521 eV Core-core repulsion = 26832.727633 eV Total energy + Delta-G solvation = -4067.857889 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 2.93 seconds Orbital eigenvalues (eV) -41.61123 -38.55418 -37.32156 -36.20256 -34.23828 -32.98608 -32.51463 -31.55123 -31.53437 -31.02787 -30.47502 -27.11342 -25.71455 -24.98432 -23.98942 -22.25747 -20.80283 -20.47069 -19.60954 -19.17095 -18.14036 -16.60118 -15.88704 -15.79893 -15.13301 -14.79513 -14.68568 -14.45178 -14.29408 -13.95271 -13.62787 -13.43826 -13.35096 -13.29338 -12.98491 -12.83414 -12.80194 -12.48422 -12.34999 -11.88249 -11.68455 -11.57155 -11.34992 -11.20539 -11.15551 -10.82310 -10.74713 -10.53237 -10.15317 -10.01438 -9.99412 -9.55167 -9.18618 -9.10136 -8.63476 -8.47805 -8.08998 -7.90567 -7.78799 -7.32405 -4.51999 -0.74923 3.03030 3.25376 4.03048 4.20811 4.26711 4.52205 4.76100 4.79849 4.86025 4.90751 5.01444 5.04633 5.17606 5.29189 5.29824 5.45328 5.47424 5.60759 5.68687 5.72375 5.77487 5.79206 5.85582 5.92270 6.00351 6.03669 6.08151 6.11524 6.12910 6.36116 6.43694 6.47663 6.51984 6.58928 6.62559 6.64807 6.76400 6.78531 6.93401 6.99439 7.08876 7.57248 8.31919 8.48894 8.65386 10.22564 10.58097 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018490 B = 0.006846 C = 0.006310 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1513.948387 B = 4089.103836 C = 4436.520301 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.513 3.487 3 O -0.674 6.674 4 C -0.145 4.145 5 C 0.565 3.435 6 O -0.532 6.532 7 N -0.611 5.611 8 C 0.091 3.909 9 C -0.107 4.107 10 C -0.197 4.197 11 C 0.409 3.591 12 O -0.753 6.753 13 O -0.734 6.734 14 C -0.204 4.204 15 C 0.151 3.849 16 C -0.078 4.078 17 C -0.109 4.109 18 C -0.134 4.134 19 C -0.117 4.117 20 C -0.126 4.126 21 C -0.106 4.106 22 H 0.067 0.933 23 H 0.123 0.877 24 H 0.106 0.894 25 H 0.065 0.935 26 H 0.161 0.839 27 H 0.127 0.873 28 H 0.121 0.879 29 H 0.314 0.686 30 H 0.315 0.685 31 H 0.120 0.880 32 H 0.117 0.883 33 H 0.085 0.915 34 H 0.120 0.880 35 H 0.057 0.943 36 H 0.058 0.942 37 H 0.032 0.968 38 H 0.090 0.910 39 H 0.042 0.958 40 H 0.081 0.919 41 H 0.063 0.937 42 H 0.053 0.947 43 H 0.056 0.944 44 H 0.061 0.939 45 H 0.070 0.930 46 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.611 -11.050 8.425 14.985 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 -0.595 6.595 2 C 0.346 3.654 3 O -0.588 6.588 4 C -0.150 4.150 5 C 0.358 3.642 6 O -0.410 6.410 7 N -0.343 5.343 8 C -0.031 4.031 9 C -0.145 4.145 10 C -0.233 4.233 11 C 0.386 3.614 12 O -0.583 6.583 13 O -0.564 6.564 14 C -0.242 4.242 15 C 0.026 3.974 16 C -0.116 4.116 17 C -0.147 4.147 18 C -0.171 4.171 19 C -0.154 4.154 20 C -0.163 4.163 21 C -0.143 4.143 22 H 0.085 0.915 23 H 0.141 0.859 24 H 0.124 0.876 25 H 0.083 0.917 26 H 0.179 0.821 27 H 0.145 0.855 28 H 0.139 0.861 29 H 0.147 0.853 30 H 0.148 0.852 31 H 0.138 0.862 32 H 0.135 0.865 33 H 0.104 0.896 34 H 0.138 0.862 35 H 0.076 0.924 36 H 0.077 0.923 37 H 0.051 0.949 38 H 0.109 0.891 39 H 0.061 0.939 40 H 0.099 0.901 41 H 0.082 0.918 42 H 0.071 0.929 43 H 0.075 0.925 44 H 0.080 0.920 45 H 0.089 0.911 46 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 6.810 -11.389 8.530 15.775 hybrid contribution -1.675 0.176 -0.720 1.832 sum 5.136 -11.213 7.810 14.598 Atomic orbital electron populations 1.90455 1.17020 1.89652 1.62333 1.17699 0.86017 0.84929 0.76742 1.90699 1.73779 1.32796 1.61511 1.22139 0.96436 0.99245 0.97215 1.20496 0.79630 0.82903 0.81184 1.90566 1.69387 1.51792 1.29238 1.47854 1.39290 1.29502 1.17690 1.22756 0.96630 0.97505 0.86203 1.21557 0.93644 1.03478 0.95815 1.22792 0.98147 0.96942 1.05402 1.30581 0.46975 0.95620 0.88194 1.93526 1.37406 1.56898 1.70450 1.93548 1.38280 1.57549 1.67062 1.22666 0.95468 1.03042 1.03011 1.21243 0.84594 0.89684 1.01906 1.20900 0.97695 0.96622 0.96402 1.22083 1.00786 0.93683 0.98106 1.21917 1.01126 0.97848 0.96202 1.21375 0.98170 0.99825 0.96076 1.20703 0.99888 0.97192 0.98527 1.20651 1.00363 0.96856 0.96477 0.91538 0.85915 0.87602 0.91659 0.82136 0.85530 0.86135 0.85298 0.85187 0.86220 0.86464 0.89641 0.86185 0.92405 0.92291 0.94889 0.89145 0.93884 0.90088 0.91846 0.92864 0.92493 0.92046 0.91127 0.91165 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.68 -19.39 12.64 -20.22 -0.26 -19.65 16 2 C 0.51 13.95 5.01 36.01 0.18 14.13 16 3 O -0.67 -20.94 17.74 -20.23 -0.36 -21.30 16 4 C -0.14 -3.04 0.42 -157.42 -0.07 -3.10 16 5 C 0.57 10.74 2.83 -10.98 -0.03 10.70 16 6 O -0.53 -10.75 10.13 5.56 0.06 -10.70 16 7 N -0.61 -9.19 1.31 -172.52 -0.23 -9.42 16 8 C 0.09 1.25 3.30 -2.93 -0.01 1.24 16 9 C -0.11 -1.28 5.71 -27.29 -0.16 -1.44 16 10 C -0.20 -3.26 5.14 -28.02 -0.14 -3.41 16 11 C 0.41 6.26 5.34 -29.79 -0.16 6.10 16 12 O -0.75 -17.68 16.55 -57.73 -0.96 -18.64 16 13 O -0.73 -17.51 16.25 -57.73 -0.94 -18.45 16 14 C -0.20 -2.98 4.85 -28.58 -0.14 -3.12 16 15 C 0.15 1.77 5.37 -4.08 -0.02 1.74 16 16 C -0.08 -1.61 4.53 -27.44 -0.12 -1.74 16 17 C -0.11 -1.96 5.06 -25.62 -0.13 -2.09 16 18 C -0.13 -2.09 5.02 -27.43 -0.14 -2.22 16 19 C -0.12 -1.61 5.61 -27.34 -0.15 -1.77 16 20 C -0.13 -1.71 4.74 -29.60 -0.14 -1.85 16 21 C -0.11 -1.81 3.60 -29.60 -0.11 -1.92 16 22 H 0.07 0.69 7.12 -51.93 -0.37 0.32 16 23 H 0.12 2.21 2.80 -51.93 -0.15 2.06 16 24 H 0.11 1.17 8.14 -51.93 -0.42 0.75 16 25 H 0.06 0.51 7.32 -51.93 -0.38 0.13 16 26 H 0.16 3.46 4.16 -51.93 -0.22 3.25 16 27 H 0.13 2.32 6.83 -51.93 -0.35 1.96 16 28 H 0.12 1.24 7.35 -51.93 -0.38 0.85 16 29 H 0.31 6.79 8.90 45.56 0.41 7.19 16 30 H 0.32 6.84 8.90 45.56 0.41 7.25 16 31 H 0.12 1.66 7.60 -51.93 -0.39 1.27 16 32 H 0.12 2.24 8.14 -51.93 -0.42 1.81 16 33 H 0.09 0.62 8.06 -51.93 -0.42 0.20 16 34 H 0.12 1.38 7.32 -51.93 -0.38 1.00 16 35 H 0.06 1.34 7.71 -51.93 -0.40 0.94 16 36 H 0.06 1.15 6.63 -51.93 -0.34 0.81 16 37 H 0.03 0.53 8.14 -51.93 -0.42 0.11 16 38 H 0.09 1.80 5.99 -51.94 -0.31 1.49 16 39 H 0.04 0.62 8.14 -51.93 -0.42 0.19 16 40 H 0.08 1.33 3.88 -52.15 -0.20 1.13 16 41 H 0.06 0.91 6.98 -51.93 -0.36 0.55 16 42 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 43 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 44 H 0.06 0.81 4.74 -51.93 -0.25 0.56 16 45 H 0.07 1.25 7.47 -51.93 -0.39 0.87 16 46 H 0.07 1.15 4.87 -51.93 -0.25 0.90 16 LS Contribution 314.64 15.07 4.74 4.74 Total: -1.00 -39.53 314.64 -6.55 -46.08 By element: Atomic # 1 Polarization: 43.33 SS G_CDS: -7.27 Total: 36.05 kcal Atomic # 6 Polarization: 12.61 SS G_CDS: -1.34 Total: 11.27 kcal Atomic # 7 Polarization: -9.19 SS G_CDS: -0.23 Total: -9.42 kcal Atomic # 8 Polarization: -86.27 SS G_CDS: -2.45 Total: -88.72 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -39.53 -6.55 -46.08 kcal The number of atoms in the molecule is 46 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. REAL300009850726.mol2 47 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 -8.200 kcal (2) G-P(sol) polarization free energy of solvation -39.528 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.728 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.547 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.075 kcal (6) G-S(sol) free energy of system = (1) + (5) -54.275 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.93 seconds