Wall clock time and date at job start Tue Jan 14 2020 12:25:37 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 1.21279 * 1 3 3 C 1.50706 * 120.00072 * 2 1 4 4 C 1.53002 * 109.46925 * 0.02562 * 3 2 1 5 5 O 1.42666 * 109.49953 * 294.22752 * 4 3 2 6 Xx 1.42027 * 108.83560 * 239.99946 * 5 4 3 7 6 O 1.42004 * 126.48678 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.03601 * 0.03402 * 6 5 4 9 8 C 1.39042 * 132.98058 * 179.97438 * 8 6 5 10 9 C 1.38111 * 119.71476 * 180.02562 * 9 8 6 11 10 C 1.38357 * 120.05478 * 359.97438 * 10 9 8 12 11 C 1.38413 * 120.37669 * 0.02562 * 11 10 9 13 12 C 1.37930 * 120.07668 * 359.97438 * 12 11 10 14 13 N 1.34777 * 120.00166 * 180.02562 * 2 1 3 15 14 C 1.46496 * 120.00258 * 359.97438 * 14 2 1 16 15 C 1.52993 * 109.47551 * 180.02562 * 15 14 2 17 16 C 1.50696 * 109.47429 * 180.02562 * 16 15 14 18 17 N 1.31704 * 126.17884 * 359.71897 * 17 16 15 19 18 C 1.34342 * 105.81471 * 179.85810 * 18 17 16 20 19 O 1.21902 * 126.56695 * 180.12531 * 19 18 17 21 20 O 1.34146 * 106.87125 * 0.39892 * 19 18 17 22 21 N 1.21340 * 109.54573 * 359.74955 * 21 19 18 23 22 H 1.09000 * 109.47318 * 119.99347 * 3 2 1 24 23 H 1.09000 * 109.47161 * 239.99978 * 3 2 1 25 24 H 1.09003 * 109.49921 * 54.29224 * 4 3 2 26 25 H 0.96699 * 114.00261 * 0.07306 * 7 6 5 27 26 H 1.07994 * 120.14532 * 0.04939 * 9 8 6 28 27 H 1.07999 * 119.97677 * 180.02562 * 10 9 8 29 28 H 1.07995 * 119.81092 * 180.02562 * 11 10 9 30 29 H 1.08003 * 119.96072 * 179.97438 * 12 11 10 31 30 H 0.96999 * 120.00047 * 180.02562 * 14 2 1 32 31 H 1.09000 * 109.47024 * 300.00478 * 15 14 2 33 32 H 1.09004 * 109.46875 * 60.00324 * 15 14 2 34 33 H 1.09000 * 109.47250 * 300.00222 * 16 15 14 35 34 H 1.09004 * 109.46862 * 60.00198 * 16 15 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 8 0.2427 2.4717 -1.2255 6 8 -0.0692 4.1018 -3.1432 7 6 1.4428 4.5434 -0.9863 8 6 2.0087 5.8065 -1.1191 9 6 2.8452 6.2890 -0.1317 10 6 3.1172 5.5176 0.9842 11 6 2.5554 4.2599 1.1194 12 6 1.7186 3.7676 0.1397 13 7 1.8867 -1.1672 -0.0005 14 6 1.1543 -2.4359 -0.0005 15 6 2.1485 -3.5988 -0.0005 16 6 1.3951 -4.9039 -0.0012 17 7 0.0857 -5.0457 0.0036 18 6 -0.1391 -6.3702 -0.0024 19 8 -1.2259 -6.9224 -0.0029 20 8 1.0614 -6.9689 -0.0016 21 7 1.9350 -6.1267 -0.0008 22 1 2.5929 1.3630 0.8900 23 1 2.5930 1.3629 -0.8900 24 1 0.2801 2.3547 0.8352 25 1 -0.6483 3.4419 -3.5484 26 1 1.7948 6.4077 -1.9903 27 1 3.2867 7.2697 -0.2303 28 1 3.7715 5.8990 1.7541 29 1 2.7727 3.6632 1.9931 30 1 2.8567 -1.1672 -0.0001 31 1 0.5280 -2.4939 0.8897 32 1 0.5274 -2.4935 -0.8904 33 1 2.7752 -3.5410 -0.8905 34 1 2.7751 -3.5410 0.8895 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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. 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 REAL300025567067.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:25:37 Heat of formation + Delta-G solvation = 86.911009 kcal Electronic energy + Delta-G solvation = -23496.675569 eV Core-core repulsion = 19440.645545 eV Total energy + Delta-G solvation = -4056.030025 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.108 amu Computer time = 14.40 seconds Orbital eigenvalues (eV) -42.95267 -40.24822 -39.32182 -36.03030 -35.92591 -35.26777 -33.67421 -31.88859 -31.70532 -30.87826 -30.84195 -29.46621 -28.17741 -24.89567 -23.43226 -22.72650 -21.49022 -20.99751 -20.48978 -19.70608 -17.50083 -16.68289 -16.36415 -16.23326 -15.85524 -15.59356 -15.35684 -15.30263 -14.66179 -14.40021 -14.22972 -13.99943 -13.90641 -13.44380 -13.26073 -13.19613 -12.80922 -12.74608 -12.02466 -11.68309 -11.60037 -11.46329 -11.42100 -11.28720 -10.20800 -10.04572 -9.86732 -9.64852 -9.56390 -9.27714 -8.98711 -8.77636 -8.68849 -8.68377 -6.34521 -5.66967 -1.91810 0.31774 0.36177 2.75441 2.91609 3.26350 3.32110 3.80040 3.92708 4.15423 4.33910 4.36602 4.56394 4.71203 4.80034 4.98224 5.04560 5.08072 5.12254 5.18972 5.24923 5.35059 5.35860 5.50829 5.58758 5.63351 5.79068 5.81457 5.81839 6.38653 6.42009 6.49530 6.63990 6.71955 7.38994 7.58273 7.72346 7.97718 8.50274 9.41886 10.18559 Molecular weight = 291.11amu Principal moments of inertia in cm(-1) A = 0.031895 B = 0.002731 C = 0.002600 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 877.661986 B =10250.641309 C =10767.626336 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.513 3.487 3 C -0.157 4.157 4 C 0.132 3.868 5 O -0.393 6.393 6 O -0.628 6.628 7 C 0.236 3.764 8 C -0.125 4.125 9 C -0.086 4.086 10 C -0.110 4.110 11 C -0.097 4.097 12 C -0.079 4.079 13 N -0.735 5.735 14 C 0.133 3.867 15 C -0.023 4.023 16 C 0.181 3.819 17 N -0.606 5.606 18 C 0.472 3.528 19 O -0.565 6.565 20 O -0.054 6.054 21 N -0.453 5.453 22 H 0.095 0.905 23 H 0.098 0.902 24 H 0.095 0.905 25 H 0.343 0.657 26 H 0.160 0.840 27 H 0.156 0.844 28 H 0.148 0.852 29 H 0.157 0.843 30 H 0.396 0.604 31 H 0.076 0.924 32 H 0.077 0.923 33 H 0.083 0.917 34 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.831 26.451 4.688 30.685 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 -0.398 6.398 2 C 0.298 3.702 3 C -0.197 4.197 4 C 0.068 3.932 5 O -0.328 6.328 6 O -0.454 6.454 7 C 0.218 3.782 8 C -0.143 4.143 9 C -0.104 4.104 10 C -0.127 4.127 11 C -0.115 4.115 12 C -0.079 4.079 13 N -0.388 5.388 14 C 0.009 3.991 15 C -0.063 4.063 16 C -0.094 4.094 17 N -0.384 5.384 18 C 0.220 3.780 19 O -0.458 6.458 20 O -0.105 6.105 21 N -0.208 5.208 22 H 0.113 0.887 23 H 0.116 0.884 24 H 0.112 0.888 25 H 0.178 0.822 26 H 0.178 0.822 27 H 0.174 0.826 28 H 0.165 0.835 29 H 0.175 0.825 30 H 0.229 0.771 31 H 0.095 0.905 32 H 0.095 0.905 33 H 0.101 0.899 34 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 14.012 26.843 4.701 30.643 hybrid contribution -0.287 -0.828 -0.646 1.088 sum 13.726 26.016 4.055 29.693 Atomic orbital electron populations 1.90769 1.13837 1.87359 1.47821 1.20344 0.88343 0.85025 0.76495 1.22284 0.99575 0.93376 1.04490 1.19996 0.92223 0.86664 0.94366 1.95051 1.62701 1.45879 1.29211 1.93477 1.70796 1.38466 1.42621 1.31116 0.82733 0.90323 0.73979 1.21624 0.96974 0.93729 1.01995 1.21183 0.96874 1.00755 0.91595 1.21439 0.99438 0.93559 0.98311 1.21128 0.95502 0.96494 0.98363 1.23167 0.97958 0.96001 0.90816 1.46067 1.10048 1.06234 1.76402 1.21154 0.93854 0.79840 1.04223 1.19704 0.96108 0.87552 1.02908 1.24796 0.90302 0.94686 0.99606 1.72677 1.12955 1.14470 1.38334 1.23287 0.85655 0.84995 0.84098 1.90852 1.22010 1.72006 1.60912 1.85340 1.16806 1.34440 1.73887 1.75774 1.13578 0.97932 1.33539 0.88651 0.88365 0.88782 0.82152 0.82225 0.82631 0.83470 0.82547 0.77107 0.90519 0.90496 0.89889 0.89910 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 265. 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 -0.52 -11.20 15.44 -8.08 -0.12 -11.32 16 2 C 0.51 8.18 7.71 -10.98 -0.08 8.09 16 3 C -0.16 -1.78 5.39 -27.88 -0.15 -1.93 16 4 C 0.13 1.78 3.12 -27.97 -0.09 1.69 16 5 O -0.39 -7.53 13.97 -63.29 -0.88 -8.42 16 6 O -0.63 -12.08 18.54 -56.58 -1.05 -13.13 16 7 C 0.24 2.64 10.27 -38.81 -0.40 2.24 16 8 C -0.13 -0.87 10.09 -39.33 -0.40 -1.27 16 9 C -0.09 -0.31 10.04 -39.58 -0.40 -0.71 16 10 C -0.11 -0.35 10.04 -39.47 -0.40 -0.74 16 11 C -0.10 -0.49 10.04 -39.63 -0.40 -0.89 16 12 C -0.08 -0.73 5.56 -104.36 -0.58 -1.32 16 13 N -0.73 -10.29 5.56 -60.30 -0.33 -10.62 16 14 C 0.13 2.39 5.17 -4.05 -0.02 2.36 16 15 C -0.02 -0.41 5.96 -27.89 -0.17 -0.57 16 16 C 0.18 4.39 7.90 -155.64 -1.23 3.16 16 17 N -0.61 -17.08 10.87 -14.52 -0.16 -17.24 16 18 C 0.47 14.32 9.62 53.44 0.51 14.83 16 19 O -0.56 -18.43 18.07 -19.17 -0.35 -18.78 16 20 O -0.05 -1.53 11.35 -7.39 -0.08 -1.61 16 21 N -0.45 -11.75 12.33 32.13 0.40 -11.35 16 22 H 0.10 0.67 8.14 -51.93 -0.42 0.25 16 23 H 0.10 1.03 8.14 -51.93 -0.42 0.61 16 24 H 0.10 1.32 7.93 -51.93 -0.41 0.91 16 25 H 0.34 5.96 9.30 45.56 0.42 6.38 16 26 H 0.16 0.95 8.06 -52.49 -0.42 0.53 16 27 H 0.16 0.07 8.06 -52.49 -0.42 -0.36 16 28 H 0.15 0.03 8.06 -52.49 -0.42 -0.39 16 29 H 0.16 0.40 8.06 -52.48 -0.42 -0.03 16 30 H 0.40 3.88 8.47 -40.82 -0.35 3.54 16 31 H 0.08 1.54 8.14 -51.93 -0.42 1.12 16 32 H 0.08 1.61 8.14 -51.93 -0.42 1.19 16 33 H 0.08 1.26 8.14 -51.93 -0.42 0.84 16 34 H 0.08 1.22 8.14 -51.93 -0.42 0.80 16 LS Contribution 313.82 15.07 4.73 4.73 Total: -1.00 -41.18 313.82 -6.21 -47.39 By element: Atomic # 1 Polarization: 19.95 SS G_CDS: -4.56 Total: 15.39 kcal Atomic # 6 Polarization: 28.75 SS G_CDS: -3.79 Total: 24.96 kcal Atomic # 7 Polarization: -39.12 SS G_CDS: -0.10 Total: -39.21 kcal Atomic # 8 Polarization: -50.76 SS G_CDS: -2.49 Total: -53.25 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -41.18 -6.21 -47.39 kcal The number of atoms in the molecule is 34 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. REAL300025567067.mol2 35 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 134.300 kcal (2) G-P(sol) polarization free energy of solvation -41.179 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.122 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.211 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.389 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.911 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.40 seconds