Wall clock time and date at job start Mon Jan 13 2020 19:10:08 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 1.21278 * 1 3 3 C 1.50697 * 120.00227 * 2 1 4 4 C 1.53000 * 109.47152 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50164 * 293.54630 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.01794 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34779 * 119.99925 * 179.97438 * 2 1 3 15 14 C 1.46917 * 120.63205 * 179.72279 * 14 2 1 16 15 C 1.53630 * 108.54370 * 126.37492 * 15 14 2 17 16 C 1.53038 * 109.24126 * 54.85482 * 16 15 14 18 17 O 1.42898 * 109.45966 * 58.53443 * 17 16 15 19 18 C 1.50699 * 109.46057 * 178.49332 * 17 16 15 20 19 N 1.32096 * 126.53626 * 119.75606 * 19 17 16 21 20 N 1.28946 * 107.64281 * 179.87551 * 20 19 17 22 21 N 1.28781 * 108.89044 * 0.39579 * 21 20 19 23 22 N 1.28939 * 108.89645 * 359.74945 * 22 21 20 24 23 C 1.53035 * 109.53761 * 298.51362 * 17 16 15 25 24 C 1.46931 * 120.62524 * 0.02562 * 14 2 1 26 25 H 1.09000 * 109.47260 * 239.99269 * 3 2 1 27 26 H 1.09001 * 109.47153 * 119.99683 * 3 2 1 28 27 H 1.08998 * 109.49910 * 53.61928 * 4 3 2 29 28 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 30 29 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 32 31 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 34 33 H 1.08998 * 109.58876 * 246.20797 * 15 14 2 35 34 H 1.09001 * 109.58674 * 6.63010 * 15 14 2 36 35 H 1.09001 * 109.63210 * 294.86222 * 16 15 14 37 36 H 1.08996 * 109.46026 * 174.74405 * 16 15 14 38 37 H 0.96702 * 114.00424 * 59.93104 * 18 17 16 39 38 H 1.09002 * 109.50306 * 301.41257 * 24 17 16 40 39 H 1.09003 * 109.49801 * 181.31576 * 24 17 16 41 40 H 1.08994 * 109.59061 * 353.36943 * 25 14 2 42 41 H 1.08999 * 109.58224 * 113.79530 * 25 14 2 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 1.3050 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2548 2.4807 -1.2337 6 8 -0.0367 4.1262 -3.1422 7 6 1.4586 4.5480 -0.9698 8 6 2.0317 5.8092 -1.0904 9 6 2.8618 6.2821 -0.0929 10 6 3.1204 5.5030 1.0207 11 6 2.5439 4.2510 1.1483 12 6 1.7173 3.7663 0.1562 13 7 1.8867 -1.1672 0.0005 14 6 3.3557 -1.1835 -0.0056 15 6 3.8397 -2.0493 1.1676 16 6 3.1957 -3.4342 1.0715 17 8 3.5418 -4.0345 -0.1782 18 6 3.6957 -4.2997 2.1994 19 7 2.9627 -4.8627 3.1431 20 7 3.7582 -5.5217 3.9149 21 7 4.9649 -5.3811 3.4877 22 7 4.9514 -4.6353 2.4360 23 6 1.6744 -3.2992 1.1684 24 6 1.1659 -2.4476 0.0005 25 1 2.5931 1.3627 -0.8899 26 1 2.5929 1.3628 0.8900 27 1 0.2722 2.3487 0.8263 28 1 -0.6115 3.4694 -3.5586 29 1 1.8286 6.4164 -1.9602 30 1 3.3095 7.2609 -0.1825 31 1 3.7697 5.8768 1.7985 32 1 2.7516 3.6478 2.0198 33 1 3.7126 -1.6044 -0.9455 34 1 3.7329 -0.1672 0.1085 35 1 3.5560 -1.5807 2.1100 36 1 4.9242 -2.1483 1.1227 37 1 4.4928 -4.1513 -0.3086 38 1 1.4110 -2.8189 2.1108 39 1 1.2178 -4.2879 1.1234 40 1 0.0978 -2.2657 0.1186 41 1 1.3481 -2.9694 -0.9389 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=WATER REAL300019794427.mol2 42 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 19:10:08 Heat of formation + Delta-G solvation = 81.640187 kcal Electronic energy + Delta-G solvation = -30261.833417 eV Core-core repulsion = 25798.566205 eV Total energy + Delta-G solvation = -4463.267212 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.146 amu Computer time = 10.32 seconds Orbital eigenvalues (eV) -43.44797 -41.51026 -40.84560 -39.41993 -36.87330 -36.40694 -33.57408 -32.90534 -32.78386 -32.62984 -32.38920 -31.76725 -31.27356 -30.44997 -26.65035 -25.42756 -24.49154 -23.56656 -22.92745 -22.59388 -21.95631 -21.26055 -19.99422 -18.62589 -17.95931 -17.49525 -17.20263 -17.04361 -16.54018 -16.43706 -16.12851 -15.93756 -15.56089 -15.44212 -15.32826 -15.18810 -14.74263 -14.61446 -14.41988 -14.23588 -13.97787 -13.87722 -13.63280 -13.35568 -13.03588 -12.80850 -12.60256 -12.47423 -12.42407 -12.25729 -11.97384 -11.37987 -11.14460 -11.03870 -11.00541 -10.83895 -10.73145 -10.69504 -10.64487 -10.29156 -10.02224 -9.80780 -9.68627 -6.81965 -2.82417 -0.54204 -0.28310 1.61087 1.91857 2.06400 2.11027 2.13649 2.83511 2.87594 3.28275 3.40932 3.44076 3.51071 3.65322 3.72830 3.76471 3.84387 3.88148 3.99934 4.08560 4.24399 4.27255 4.27995 4.41303 4.52096 4.56253 4.58416 4.71233 4.72252 4.76110 4.79216 4.88486 4.94245 5.01886 5.04323 5.13975 5.32265 5.36852 5.43990 5.48905 5.59571 5.84489 6.25186 6.39833 6.48966 6.68931 7.14850 8.97828 Molecular weight = 331.15amu Principal moments of inertia in cm(-1) A = 0.018766 B = 0.002892 C = 0.002662 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1491.671116 B = 9681.041946 C =10517.565832 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.584 6.584 2 C 0.510 3.490 3 C -0.150 4.150 4 C 0.115 3.885 5 O -0.458 6.458 6 O -0.775 6.775 7 C 0.262 3.738 8 C -0.118 4.118 9 C -0.045 4.045 10 C -0.069 4.069 11 C -0.064 4.064 12 C -0.077 4.077 13 N -0.610 5.610 14 C 0.120 3.880 15 C -0.139 4.139 16 C 0.249 3.751 17 O -0.556 6.556 18 C 0.040 3.960 19 N -0.399 5.399 20 N -0.222 5.222 21 N -0.217 5.217 22 N -0.390 5.390 23 C -0.094 4.094 24 C 0.127 3.873 25 H 0.113 0.887 26 H 0.147 0.853 27 H 0.101 0.899 28 H 0.326 0.674 29 H 0.180 0.820 30 H 0.217 0.783 31 H 0.210 0.790 32 H 0.203 0.797 33 H 0.087 0.913 34 H 0.127 0.873 35 H 0.067 0.933 36 H 0.093 0.907 37 H 0.388 0.612 38 H 0.067 0.933 39 H 0.063 0.937 40 H 0.078 0.922 41 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.143 31.718 -3.954 32.548 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 -0.464 6.464 2 C 0.301 3.699 3 C -0.189 4.189 4 C 0.051 3.949 5 O -0.404 6.404 6 O -0.604 6.604 7 C 0.254 3.746 8 C -0.135 4.135 9 C -0.062 4.062 10 C -0.086 4.086 11 C -0.081 4.081 12 C -0.078 4.078 13 N -0.342 5.342 14 C -0.002 4.002 15 C -0.178 4.178 16 C 0.205 3.795 17 O -0.362 6.362 18 C -0.244 4.244 19 N -0.264 5.264 20 N -0.214 5.214 21 N -0.209 5.209 22 N -0.255 5.255 23 C -0.133 4.133 24 C 0.004 3.996 25 H 0.131 0.869 26 H 0.164 0.836 27 H 0.117 0.883 28 H 0.158 0.842 29 H 0.197 0.803 30 H 0.234 0.766 31 H 0.227 0.773 32 H 0.220 0.780 33 H 0.106 0.894 34 H 0.145 0.855 35 H 0.086 0.914 36 H 0.111 0.889 37 H 0.237 0.763 38 H 0.086 0.914 39 H 0.082 0.918 40 H 0.096 0.904 41 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges 5.567 31.569 -3.100 32.206 hybrid contribution -1.249 -1.562 -1.478 2.487 sum 4.318 30.007 -4.579 30.660 Atomic orbital electron populations 1.90693 1.16261 1.87810 1.51611 1.21164 0.87709 0.86289 0.74780 1.22379 0.99223 0.89972 1.07329 1.20392 0.92967 0.89114 0.92404 1.95136 1.59113 1.57552 1.28641 1.93380 1.70953 1.42733 1.53314 1.30148 0.83516 0.92353 0.68597 1.22310 0.96193 0.91105 1.03884 1.22054 0.93051 1.02498 0.88551 1.22317 0.96537 0.91178 0.98563 1.21714 0.92259 0.97739 0.96423 1.22347 0.99639 0.95053 0.90768 1.48237 1.08086 1.05242 1.72679 1.21998 0.77512 1.02306 0.98381 1.22487 1.01806 0.93691 0.99853 1.18932 0.94105 0.88738 0.77731 1.86419 1.30409 1.84081 1.35249 1.26808 0.88930 1.06542 1.02094 1.74571 1.31612 1.13700 1.06481 1.77931 0.96991 1.21538 1.24967 1.77882 1.17558 1.17344 1.08138 1.74463 1.21916 1.15895 1.13207 1.21562 0.92665 1.00285 0.98760 1.21355 0.96875 0.83272 0.98058 0.86897 0.83580 0.88317 0.84154 0.80319 0.76630 0.77281 0.78032 0.89441 0.85511 0.91415 0.88864 0.76299 0.91443 0.91836 0.90382 0.90544 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 139. 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 -0.58 -24.04 14.87 9.25 0.14 -23.90 16 2 C 0.51 15.78 7.59 87.66 0.67 16.45 16 3 C -0.15 -2.96 3.73 29.85 0.11 -2.85 16 4 C 0.12 2.76 3.11 29.79 0.09 2.85 16 5 O -0.46 -17.72 14.02 -122.39 -1.72 -19.43 16 6 O -0.77 -33.86 18.54 -128.58 -2.38 -36.24 16 7 C 0.26 4.50 10.28 22.77 0.23 4.73 16 8 C -0.12 -0.64 10.09 22.44 0.23 -0.42 16 9 C -0.04 0.24 10.04 22.27 0.22 0.47 16 10 C -0.07 0.49 10.04 22.34 0.22 0.72 16 11 C -0.06 0.04 10.04 22.24 0.22 0.27 16 12 C -0.08 -0.92 5.56 -19.69 -0.11 -1.03 16 13 N -0.61 -17.75 2.97 -818.02 -2.43 -20.18 16 14 C 0.12 2.64 6.13 86.51 0.53 3.17 16 15 C -0.14 -4.09 5.08 30.82 0.16 -3.93 16 16 C 0.25 9.73 0.94 -11.52 -0.01 9.72 16 17 O -0.56 -20.25 11.69 -148.98 -1.74 -21.99 16 18 C 0.04 2.08 6.86 138.59 0.95 3.03 16 19 N -0.40 -23.55 11.77 -51.29 -0.60 -24.15 16 20 N -0.22 -13.95 13.47 37.02 0.50 -13.45 16 21 N -0.22 -13.36 13.47 37.02 0.50 -12.86 16 22 N -0.39 -21.77 12.43 -51.29 -0.64 -22.41 16 23 C -0.09 -3.63 4.63 30.68 0.14 -3.49 16 24 C 0.13 4.33 6.19 86.37 0.53 4.86 16 25 H 0.11 2.00 7.93 -2.39 -0.02 1.98 16 26 H 0.15 1.39 7.70 -2.39 -0.02 1.37 16 27 H 0.10 2.54 7.91 -2.39 -0.02 2.53 16 28 H 0.33 13.80 9.30 -74.06 -0.69 13.11 16 29 H 0.18 0.84 8.06 -2.91 -0.02 0.82 16 30 H 0.22 -3.00 8.06 -2.91 -0.02 -3.02 16 31 H 0.21 -3.20 8.06 -2.91 -0.02 -3.23 16 32 H 0.20 -1.30 8.06 -2.91 -0.02 -1.33 16 33 H 0.09 1.84 7.81 -2.39 -0.02 1.82 16 34 H 0.13 1.67 5.93 -2.39 -0.01 1.65 16 35 H 0.07 2.08 8.14 -2.39 -0.02 2.06 16 36 H 0.09 2.62 8.14 -2.39 -0.02 2.61 16 37 H 0.39 12.31 9.04 -74.06 -0.67 11.64 16 38 H 0.07 2.75 8.14 -2.39 -0.02 2.73 16 39 H 0.06 2.70 8.14 -2.39 -0.02 2.68 16 40 H 0.08 2.84 7.00 -2.39 -0.02 2.83 16 41 H 0.08 2.55 7.81 -2.39 -0.02 2.54 16 Total: -1.00 -111.46 348.77 -5.83 -117.29 By element: Atomic # 1 Polarization: 44.43 SS G_CDS: -1.65 Total: 42.78 kcal Atomic # 6 Polarization: 30.35 SS G_CDS: 4.19 Total: 34.54 kcal Atomic # 7 Polarization: -90.38 SS G_CDS: -2.67 Total: -93.05 kcal Atomic # 8 Polarization: -95.86 SS G_CDS: -5.70 Total: -101.56 kcal Total: -111.46 -5.83 -117.29 kcal The number of atoms in the molecule is 41 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. REAL300019794427.mol2 42 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 198.931 kcal (2) G-P(sol) polarization free energy of solvation -111.459 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.472 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.832 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.291 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.640 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.32 seconds