Wall clock time and date at job start Mon Jan 13 2020 22:48:17 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 O 2 2 C 1.21928 * 1 3 3 O 1.21915 * 119.99803 * 2 1 4 4 C 1.50701 * 119.99742 * 179.97438 * 2 1 3 5 5 C 1.50694 * 109.62938 * 359.97438 * 4 2 1 6 6 O 1.21277 * 120.00313 * 246.94148 * 5 4 2 7 7 N 1.34783 * 120.00092 * 66.94104 * 5 4 2 8 8 C 1.47128 * 125.58824 * 0.02562 * 7 5 4 9 9 C 1.54575 * 107.47542 * 178.97692 * 8 7 5 10 10 C 1.53973 * 102.64429 * 339.30244 * 9 8 7 11 11 C 1.52311 * 116.27810 * 162.58649 * 10 9 8 12 12 C 1.54048 * 86.61587 * 94.07653 * 11 10 9 13 13 C 1.53003 * 113.64010 * 138.95386 * 12 11 10 14 Xx 1.57003 * 109.46649 * 87.16359 * 13 12 11 15 14 O 1.42003 * 119.99611 * 150.00499 * 14 13 12 16 15 O 1.41992 * 120.00392 * 330.00225 * 14 13 12 17 16 C 1.52320 * 116.14920 * 264.86811 * 10 9 8 18 17 C 1.47700 * 125.59324 * 179.97438 * 7 5 4 19 18 C 1.50469 * 109.79011 * 120.49052 * 4 2 1 20 19 C 1.54061 * 112.50184 * 213.95504 * 19 4 2 21 20 C 1.54065 * 112.81434 * 318.28166 * 20 19 4 22 21 C 1.50478 * 112.49757 * 318.28217 * 21 20 19 23 22 C 1.54243 * 108.52205 * 94.15152 * 22 21 20 24 23 C 1.45544 * 112.40430 * 280.01352 * 23 22 21 25 24 H 1.09007 * 109.86870 * 298.48938 * 8 7 5 26 25 H 1.09002 * 109.86698 * 59.46294 * 8 7 5 27 26 H 1.08997 * 110.75815 * 97.53219 * 9 8 7 28 27 H 1.09001 * 110.75912 * 220.90819 * 9 8 7 29 28 H 1.09000 * 113.68784 * 208.50617 * 11 10 9 30 29 H 1.09003 * 113.68877 * 339.64416 * 11 10 9 31 30 H 1.08999 * 113.57104 * 269.70212 * 12 11 10 32 31 H 1.08990 * 109.47369 * 207.16727 * 13 12 11 33 32 H 1.08998 * 109.46879 * 327.17042 * 13 12 11 34 33 H 0.96702 * 114.00086 * 180.02562 * 15 14 13 35 34 H 0.96700 * 113.99992 * 180.02562 * 16 14 13 36 35 H 1.08995 * 113.69256 * 20.23626 * 17 10 9 37 36 H 1.08998 * 113.68880 * 151.38125 * 17 10 9 38 37 H 1.09000 * 110.39780 * 321.37947 * 18 7 5 39 38 H 1.08998 * 110.39494 * 83.78503 * 18 7 5 40 39 H 1.09001 * 108.87326 * 334.73234 * 19 4 2 41 40 H 1.09000 * 108.88097 * 93.17094 * 19 4 2 42 41 H 1.09000 * 108.81839 * 197.42025 * 20 19 4 43 42 H 1.09002 * 108.81367 * 79.14204 * 20 19 4 44 43 H 1.09006 * 108.87826 * 197.50439 * 21 20 19 45 44 H 1.09003 * 108.88090 * 79.05950 * 21 20 19 46 45 H 1.08994 * 109.62565 * 334.44067 * 22 21 20 47 46 H 1.09008 * 109.62684 * 213.86142 * 22 21 20 48 47 H 1.09000 * 108.89222 * 159.26182 * 23 22 21 49 48 H 1.09002 * 108.89703 * 40.76725 * 23 22 21 50 49 H 1.08999 * 108.89175 * 301.18766 * 24 23 22 51 50 H 1.08992 * 108.89383 * 182.69306 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9966 -2.4532 0.0017 6 8 0.9175 -3.1810 0.9686 7 7 0.2113 -2.6712 -1.0718 8 6 0.2053 -1.8692 -2.3053 9 6 -0.8300 -2.5001 -3.2641 10 6 -0.9673 -3.9326 -2.7166 11 6 -2.1984 -4.7102 -3.1635 12 6 -1.3146 -5.2861 -4.2861 13 6 -1.5408 -6.7778 -4.5408 14 8 -2.7285 -8.0833 -6.4370 15 8 -3.7632 -6.0052 -5.6247 16 6 -0.1006 -4.9925 -3.3843 17 6 -0.7835 -3.7550 -1.2033 18 6 2.8496 -1.3877 -1.2194 19 6 2.9796 -2.8261 -1.7558 20 6 3.1533 -3.8683 -0.6345 21 6 4.0907 -3.4010 0.4458 22 6 3.2579 -2.7520 1.5702 23 6 2.8682 -1.3858 1.2539 24 1 -0.0786 -0.8416 -2.0777 25 1 1.1941 -1.8873 -2.7637 26 1 -1.7818 -1.9722 -3.2066 27 1 -0.4535 -2.5098 -4.2870 28 1 -2.5310 -5.4562 -2.4417 29 1 -3.0087 -4.0772 -3.5251 30 1 -1.3312 -4.6939 -5.2010 31 1 -0.6308 -7.2190 -4.9472 32 1 -1.7969 -7.2716 -3.6035 33 1 -3.4900 -8.1102 -7.0324 34 1 -4.4401 -6.2033 -6.2863 35 1 0.7553 -4.5837 -3.9213 36 1 0.1657 -5.8190 -2.7256 37 1 -0.4053 -4.6742 -0.7560 38 1 -1.7254 -3.4645 -0.7380 39 1 2.4265 -0.7568 -2.0011 40 1 3.8420 -1.0146 -0.9664 41 1 3.8425 -2.8771 -2.4198 42 1 2.0842 -3.0705 -2.3273 43 1 3.5445 -4.7895 -1.0667 44 1 2.1792 -4.0750 -0.1911 45 1 4.7860 -2.6686 0.0357 46 1 4.6436 -4.2519 0.8442 47 1 3.8463 -2.7477 2.4877 48 1 2.3591 -3.3469 1.7322 49 1 3.7668 -0.7927 1.0844 50 1 2.3264 -0.9679 2.1023 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850862.mol2 51 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 22:48:17 Heat of formation + Delta-G solvation = -30.503490 kcal Electronic energy + Delta-G solvation = -33512.655340 eV Core-core repulsion = 29162.064510 eV Total energy + Delta-G solvation = -4350.590830 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.45872 -40.31013 -37.06162 -36.52458 -35.76054 -32.43675 -32.25437 -31.72566 -31.65045 -31.12940 -30.62773 -29.36712 -26.88427 -26.49685 -25.14026 -24.15094 -22.68471 -21.67637 -20.54038 -19.53341 -19.34890 -18.90746 -17.66805 -16.26455 -16.07823 -15.90715 -15.36668 -15.22171 -14.82690 -14.55999 -14.31924 -14.18841 -13.87494 -13.59370 -13.53706 -13.38134 -13.09246 -13.01151 -12.88761 -12.76515 -12.70905 -12.36691 -12.19082 -12.09683 -11.96013 -11.53866 -11.45236 -11.23615 -10.93313 -10.82940 -10.76939 -10.66481 -10.52893 -10.10264 -10.04029 -9.88112 -9.76400 -9.61092 -9.51850 -8.75236 -8.50008 -7.94941 -7.76292 -7.61173 -7.13816 -5.14145 -1.51478 3.35121 3.37992 3.46033 3.59209 3.70577 3.84941 4.08757 4.19842 4.35230 4.81058 4.84741 5.03489 5.04269 5.06383 5.11866 5.17533 5.23168 5.33954 5.35351 5.49137 5.56465 5.65244 5.67243 5.70900 5.74115 5.77608 5.85631 5.90936 5.96850 6.00102 6.06600 6.14188 6.16397 6.20022 6.32300 6.46018 6.52288 6.63207 6.68359 6.71525 6.73438 6.82474 6.94746 6.96824 7.08564 7.31143 7.67434 7.86474 8.15928 8.95553 10.36562 10.76186 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.019124 B = 0.004014 C = 0.003666 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1463.776694 B = 6974.088181 C = 7636.746963 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.513 3.487 3 O -0.683 6.683 4 C -0.142 4.142 5 C 0.592 3.408 6 O -0.557 6.557 7 N -0.601 5.601 8 C 0.083 3.917 9 C -0.108 4.108 10 C -0.095 4.095 11 C -0.107 4.107 12 C -0.168 4.168 13 C 0.390 3.610 14 O -0.750 6.750 15 O -0.705 6.705 16 C -0.087 4.087 17 C 0.125 3.875 18 C -0.091 4.091 19 C -0.133 4.133 20 C -0.141 4.141 21 C -0.108 4.108 22 C -0.165 4.165 23 C -0.069 4.069 24 H 0.093 0.907 25 H 0.076 0.924 26 H 0.085 0.915 27 H 0.081 0.919 28 H 0.094 0.906 29 H 0.092 0.908 30 H 0.141 0.859 31 H 0.137 0.863 32 H 0.137 0.863 33 H 0.324 0.676 34 H 0.325 0.675 35 H 0.100 0.900 36 H 0.099 0.901 37 H 0.074 0.926 38 H 0.071 0.929 39 H 0.062 0.938 40 H 0.066 0.934 41 H 0.052 0.948 42 H 0.070 0.930 43 H 0.045 0.955 44 H 0.086 0.914 45 H 0.055 0.945 46 H 0.050 0.950 47 H 0.041 0.959 48 H 0.126 0.874 49 H 0.056 0.944 50 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.414 -13.295 -7.127 15.277 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 -0.599 6.599 2 C 0.346 3.654 3 O -0.598 6.598 4 C -0.147 4.147 5 C 0.386 3.614 6 O -0.439 6.439 7 N -0.334 5.334 8 C -0.039 4.039 9 C -0.145 4.145 10 C -0.095 4.095 11 C -0.145 4.145 12 C -0.186 4.186 13 C 0.348 3.652 14 O -0.580 6.580 15 O -0.535 6.535 16 C -0.125 4.125 17 C 0.002 3.998 18 C -0.129 4.129 19 C -0.170 4.170 20 C -0.179 4.179 21 C -0.146 4.146 22 C -0.202 4.202 23 C -0.107 4.107 24 H 0.111 0.889 25 H 0.094 0.906 26 H 0.104 0.896 27 H 0.099 0.901 28 H 0.113 0.887 29 H 0.111 0.889 30 H 0.159 0.841 31 H 0.155 0.845 32 H 0.155 0.845 33 H 0.157 0.843 34 H 0.159 0.841 35 H 0.118 0.882 36 H 0.117 0.883 37 H 0.092 0.908 38 H 0.089 0.911 39 H 0.080 0.920 40 H 0.084 0.916 41 H 0.071 0.929 42 H 0.088 0.912 43 H 0.063 0.937 44 H 0.104 0.896 45 H 0.074 0.926 46 H 0.069 0.931 47 H 0.060 0.940 48 H 0.143 0.857 49 H 0.075 0.925 50 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 3.386 -13.079 -5.540 14.602 hybrid contribution -1.028 -0.383 -1.254 1.666 sum 2.358 -13.462 -6.794 15.262 Atomic orbital electron populations 1.90672 1.17244 1.89959 1.61993 1.17723 0.86052 0.84985 0.76609 1.90657 1.73974 1.33047 1.62116 1.22012 0.96259 0.99329 0.97095 1.19824 0.78943 0.83125 0.79550 1.90230 1.69698 1.50349 1.33602 1.48163 1.38569 1.30031 1.16604 1.22573 0.99036 0.97962 0.84355 1.22417 1.00822 0.92563 0.98736 1.21979 0.96202 0.95094 0.96262 1.22870 0.96743 0.99737 0.95106 1.24118 0.99279 0.93615 1.01590 1.32097 0.62807 0.97755 0.72544 1.93426 1.44225 1.58404 1.61944 1.93465 1.47848 1.52990 1.59175 1.23099 0.94567 0.98993 0.95796 1.21802 0.93518 0.91692 0.92799 1.21132 0.99736 0.95319 0.96713 1.22337 1.01404 0.95190 0.98049 1.21741 1.02386 0.97205 0.96523 1.21216 0.97604 0.99397 0.96369 1.21387 1.03058 0.98992 0.96747 1.19925 0.97840 0.96785 0.96181 0.88894 0.90618 0.89630 0.90078 0.88734 0.88908 0.84122 0.84521 0.84469 0.84259 0.84070 0.88202 0.88280 0.90758 0.91126 0.91956 0.91575 0.92880 0.91217 0.93652 0.89608 0.92642 0.93106 0.94005 0.85683 0.92501 0.92853 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -22.15 15.10 -20.23 -0.31 -22.45 16 2 C 0.51 15.43 5.52 36.01 0.20 15.62 16 3 O -0.68 -22.78 17.75 -20.22 -0.36 -23.14 16 4 C -0.14 -3.31 0.43 -157.43 -0.07 -3.38 16 5 C 0.59 12.76 2.87 -10.99 -0.03 12.73 16 6 O -0.56 -12.61 11.81 5.56 0.07 -12.54 16 7 N -0.60 -10.65 2.39 -170.95 -0.41 -11.05 16 8 C 0.08 1.35 4.59 -2.87 -0.01 1.33 16 9 C -0.11 -1.19 6.21 -25.40 -0.16 -1.35 16 10 C -0.09 -0.84 0.94 -154.50 -0.14 -0.99 16 11 C -0.11 -0.79 6.92 -26.54 -0.18 -0.98 16 12 C -0.17 -0.90 3.37 -89.56 -0.30 -1.20 16 13 C 0.39 1.87 9.38 37.16 0.35 2.21 16 14 O -0.75 -12.52 17.78 -57.73 -1.03 -13.54 16 15 O -0.70 -10.89 16.98 -57.73 -0.98 -11.87 16 16 C -0.09 -0.45 6.94 -26.53 -0.18 -0.63 16 17 C 0.12 1.66 6.30 -3.14 -0.02 1.64 16 18 C -0.09 -1.78 3.72 -27.44 -0.10 -1.88 16 19 C -0.13 -1.98 4.82 -25.62 -0.12 -2.11 16 20 C -0.14 -2.14 5.27 -27.44 -0.14 -2.29 16 21 C -0.11 -1.72 5.61 -27.34 -0.15 -1.88 16 22 C -0.17 -3.12 5.16 -29.60 -0.15 -3.28 16 23 C -0.07 -1.55 4.18 -29.60 -0.12 -1.67 16 24 H 0.09 1.97 6.05 -51.93 -0.31 1.66 16 25 H 0.08 1.13 3.98 -51.93 -0.21 0.93 16 26 H 0.09 1.01 8.14 -51.93 -0.42 0.59 16 27 H 0.08 0.69 8.07 -51.93 -0.42 0.27 16 28 H 0.09 0.58 7.90 -51.93 -0.41 0.17 16 29 H 0.09 0.87 8.12 -51.93 -0.42 0.45 16 30 H 0.14 0.90 8.14 -51.93 -0.42 0.48 16 31 H 0.14 0.20 8.14 -51.93 -0.42 -0.23 16 32 H 0.14 0.19 7.85 -51.93 -0.41 -0.21 16 33 H 0.32 4.84 8.90 45.56 0.41 5.24 16 34 H 0.33 4.61 8.90 45.56 0.41 5.02 16 35 H 0.10 0.48 8.12 -51.93 -0.42 0.06 16 36 H 0.10 0.33 8.01 -51.93 -0.42 -0.09 16 37 H 0.07 0.91 7.93 -51.93 -0.41 0.50 16 38 H 0.07 1.03 8.14 -51.93 -0.42 0.61 16 39 H 0.06 1.26 6.19 -51.93 -0.32 0.94 16 40 H 0.07 1.29 6.63 -51.93 -0.34 0.94 16 41 H 0.05 0.69 8.14 -51.93 -0.42 0.27 16 42 H 0.07 0.95 4.58 -51.93 -0.24 0.71 16 43 H 0.04 0.58 8.14 -51.93 -0.42 0.15 16 44 H 0.09 1.48 4.03 -51.93 -0.21 1.27 16 45 H 0.05 0.88 6.98 -51.93 -0.36 0.51 16 46 H 0.05 0.71 8.14 -51.92 -0.42 0.29 16 47 H 0.04 0.72 8.14 -51.93 -0.42 0.30 16 48 H 0.13 2.60 4.18 -55.62 -0.23 2.37 16 49 H 0.06 1.24 7.47 -51.93 -0.39 0.85 16 50 H 0.05 1.30 7.96 -51.93 -0.41 0.89 16 LS Contribution 361.03 15.07 5.44 5.44 Total: -1.00 -44.87 361.03 -7.44 -52.31 By element: Atomic # 1 Polarization: 33.43 SS G_CDS: -8.51 Total: 24.92 kcal Atomic # 6 Polarization: 13.28 SS G_CDS: -1.36 Total: 11.92 kcal Atomic # 7 Polarization: -10.65 SS G_CDS: -0.41 Total: -11.05 kcal Atomic # 8 Polarization: -80.94 SS G_CDS: -2.61 Total: -83.55 kcal Total LS contribution 5.44 Total: 5.44 kcal Total: -44.87 -7.44 -52.31 kcal The number of atoms in the molecule is 50 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. REAL300009850862.mol2 51 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 21.810 kcal (2) G-P(sol) polarization free energy of solvation -44.874 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.064 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.439 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.313 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.503 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds