Wall clock time and date at job start Mon Jan 13 2020 19:10:49 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 1.21283 * 1 3 3 C 1.50702 * 120.00262 * 2 1 4 4 C 1.52996 * 109.47159 * 0.02562 * 3 2 1 5 5 C 1.50697 * 109.47491 * 179.97438 * 4 3 2 6 6 C 1.38061 * 120.14235 * 265.00119 * 5 4 3 7 7 C 1.38396 * 120.05852 * 179.97438 * 6 5 4 8 8 C 1.38366 * 120.37893 * 359.97438 * 7 6 5 9 9 C 1.37982 * 120.07354 * 359.97438 * 8 7 6 10 10 C 1.39094 * 120.14385 * 84.71552 * 5 4 3 11 Xx 1.57026 * 132.97150 * 0.59982 * 10 5 4 12 11 O 1.41994 * 126.47897 * 359.40344 * 11 10 5 13 12 O 1.42107 * 107.03923 * 179.58926 * 11 10 5 14 13 C 1.42657 * 108.78763 * 359.81642 * 13 11 10 15 14 N 1.34777 * 119.99750 * 180.28094 * 2 1 3 16 15 C 1.46931 * 120.63086 * 179.72075 * 15 2 1 17 16 C 1.53622 * 108.54424 * 126.36867 * 16 15 2 18 17 C 1.53036 * 109.24613 * 54.85288 * 17 16 15 19 18 O 1.42897 * 109.45984 * 58.53195 * 18 17 16 20 19 C 1.50702 * 109.46241 * 178.49235 * 18 17 16 21 20 N 1.32099 * 126.53501 * 119.75682 * 20 18 17 22 21 N 1.28940 * 107.63998 * 179.87398 * 21 20 18 23 22 N 1.28785 * 108.89291 * 0.39589 * 22 21 20 24 23 N 1.28937 * 108.89356 * 359.74926 * 23 22 21 25 24 C 1.53046 * 109.53689 * 298.51382 * 18 17 16 26 25 C 1.46925 * 120.62933 * 359.97438 * 15 2 1 27 26 H 1.09004 * 109.46965 * 120.00305 * 3 2 1 28 27 H 1.08994 * 109.46990 * 240.00159 * 3 2 1 29 28 H 1.09004 * 109.47066 * 299.99797 * 4 3 2 30 29 H 1.09000 * 109.47234 * 59.99288 * 4 3 2 31 30 H 1.08004 * 119.97318 * 359.97438 * 6 5 4 32 31 H 1.08000 * 119.80950 * 180.02562 * 7 6 5 33 32 H 1.08005 * 119.96234 * 180.02562 * 8 7 6 34 33 H 0.96704 * 113.99857 * 180.19631 * 12 11 10 35 34 H 1.09002 * 109.50428 * 240.01701 * 14 13 11 36 35 H 1.08998 * 109.47216 * 119.96467 * 14 13 11 37 36 H 1.09000 * 109.58052 * 246.19939 * 16 15 2 38 37 H 1.08995 * 109.58699 * 6.62138 * 16 15 2 39 38 H 1.09003 * 109.63253 * 294.86246 * 17 16 15 40 39 H 1.08998 * 109.43170 * 174.72646 * 17 16 15 41 40 H 0.96698 * 114.00017 * 59.93023 * 19 18 17 42 41 H 1.08997 * 109.49431 * 301.40868 * 25 18 17 43 42 H 1.09003 * 109.49524 * 181.31375 * 25 18 17 44 43 H 1.08994 * 109.58707 * 353.37218 * 26 15 2 45 44 H 1.09003 * 109.58629 * 113.80427 * 26 15 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 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9823 4.4249 1.1910 7 6 2.6749 5.6231 1.1896 8 6 3.1149 6.1756 -0.0002 9 6 2.8652 5.5326 -1.1952 10 6 2.1708 4.3233 -1.1962 11 8 1.4190 2.6871 -3.1687 12 8 2.7022 4.8526 -3.4832 13 6 3.2047 5.8726 -2.6216 14 7 1.8867 -1.1672 -0.0057 15 6 3.3559 -1.1834 -0.0120 16 6 3.8398 -2.0553 1.1566 17 6 3.1959 -3.4398 1.0535 18 8 3.5418 -4.0335 -0.1994 19 6 3.6960 -4.3111 2.1768 20 7 2.9630 -4.8790 3.1177 21 7 3.7586 -5.5419 3.8859 22 7 4.9653 -5.3991 3.4593 23 7 4.9517 -4.6479 2.4115 24 6 1.6745 -3.3052 1.1512 25 6 1.1660 -2.4476 -0.0114 26 1 2.5931 1.3627 0.8900 27 1 2.5930 1.3628 -0.8900 28 1 0.3452 2.4105 -0.8892 29 1 0.3458 2.4101 0.8908 30 1 1.6423 3.9994 2.1236 31 1 2.8738 6.1294 2.1226 32 1 3.6551 7.1108 0.0066 33 1 1.4545 2.5813 -4.1293 34 1 2.7518 6.8282 -2.8862 35 1 4.2870 5.9402 -2.7313 36 1 3.7126 -1.5996 -0.9541 37 1 3.7330 -0.1678 0.1074 38 1 3.5562 -1.5917 2.1015 39 1 4.9243 -2.1541 1.1105 40 1 4.4928 -4.1496 -0.3304 41 1 1.4113 -2.8298 2.0960 42 1 1.2179 -4.2937 1.1011 43 1 0.0979 -2.2662 0.1083 44 1 1.3476 -2.9649 -0.9535 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019794428.mol2 45 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 19:10:49 Heat of formation + Delta-G solvation = 107.329134 kcal Electronic energy + Delta-G solvation = -32206.855696 eV Core-core repulsion = 27589.164822 eV Total energy + Delta-G solvation = -4617.690875 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 345.162 amu Computer time = 3.90 seconds Orbital eigenvalues (eV) -41.22213 -40.62054 -40.01167 -38.02869 -35.76228 -35.13897 -34.33924 -32.38770 -31.98455 -31.26576 -31.08956 -30.62965 -30.11496 -29.04034 -26.07558 -25.77368 -24.40977 -23.13389 -22.28306 -21.40930 -20.94447 -20.36988 -19.66737 -18.78250 -17.43283 -16.74490 -16.63744 -16.26812 -15.85796 -15.54434 -15.25750 -15.19027 -14.83113 -14.69897 -14.39029 -14.21355 -14.08135 -13.89248 -13.71444 -13.63038 -13.34553 -13.08758 -12.82392 -12.67712 -12.36876 -12.34807 -11.96693 -11.88074 -11.55175 -11.37451 -11.11498 -10.84621 -10.83577 -10.54755 -10.16601 -10.15853 -10.00210 -9.75820 -9.60580 -9.35996 -9.07742 -8.93629 -8.46534 -8.43137 -8.40279 -7.78503 -5.85616 -2.24242 0.10570 0.17981 2.54645 2.67644 3.05175 3.54739 3.65144 3.91505 4.09648 4.10259 4.20315 4.39987 4.47557 4.64718 4.70221 4.78570 4.86650 4.92265 4.95926 5.10091 5.14209 5.16232 5.17076 5.23164 5.27401 5.32192 5.34106 5.40926 5.57670 5.61679 5.65222 5.68584 5.79815 5.82365 5.90072 6.03822 6.18898 6.19219 6.28365 6.38061 6.67815 6.74556 7.05965 7.38969 7.50346 7.92381 7.96238 8.14187 8.21786 8.51791 11.27525 Molecular weight = 345.16amu Principal moments of inertia in cm(-1) A = 0.016436 B = 0.002546 C = 0.002454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1703.194733 B =10996.159383 C =11408.025377 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.547 6.547 2 C 0.518 3.482 3 C -0.136 4.136 4 C -0.069 4.069 5 C -0.077 4.077 6 C -0.084 4.084 7 C -0.096 4.096 8 C -0.104 4.104 9 C -0.078 4.078 10 C 0.259 3.741 11 O -0.538 6.538 12 O -0.465 6.465 13 C 0.092 3.908 14 N -0.605 5.605 15 C 0.113 3.887 16 C -0.149 4.149 17 C 0.252 3.748 18 O -0.557 6.557 19 C 0.029 3.971 20 N -0.376 5.376 21 N -0.196 5.196 22 N -0.195 5.195 23 N -0.385 5.385 24 C -0.101 4.101 25 C 0.116 3.884 26 H 0.096 0.904 27 H 0.100 0.900 28 H 0.101 0.899 29 H 0.095 0.905 30 H 0.164 0.836 31 H 0.153 0.847 32 H 0.161 0.839 33 H 0.354 0.646 34 H 0.068 0.932 35 H 0.068 0.932 36 H 0.078 0.922 37 H 0.081 0.919 38 H 0.072 0.928 39 H 0.084 0.916 40 H 0.378 0.622 41 H 0.079 0.921 42 H 0.085 0.915 43 H 0.090 0.910 44 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.879 27.166 -6.529 28.003 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 -0.426 6.426 2 C 0.306 3.694 3 C -0.176 4.176 4 C -0.106 4.106 5 C -0.077 4.077 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.122 4.122 9 C -0.078 4.078 10 C 0.244 3.756 11 O -0.371 6.371 12 O -0.405 6.405 13 C 0.010 3.990 14 N -0.338 5.338 15 C -0.010 4.010 16 C -0.189 4.189 17 C 0.208 3.792 18 O -0.362 6.362 19 C -0.254 4.254 20 N -0.242 5.242 21 N -0.188 5.188 22 N -0.187 5.187 23 N -0.251 5.251 24 C -0.140 4.140 25 C -0.006 4.006 26 H 0.115 0.885 27 H 0.118 0.882 28 H 0.119 0.881 29 H 0.113 0.887 30 H 0.182 0.818 31 H 0.170 0.830 32 H 0.178 0.822 33 H 0.191 0.809 34 H 0.085 0.915 35 H 0.086 0.914 36 H 0.096 0.904 37 H 0.099 0.901 38 H 0.091 0.909 39 H 0.103 0.897 40 H 0.225 0.775 41 H 0.098 0.902 42 H 0.104 0.896 43 H 0.108 0.892 44 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -2.887 26.451 -5.294 27.130 hybrid contribution 0.582 0.093 -1.481 1.594 sum -2.305 26.544 -6.775 27.492 Atomic orbital electron populations 1.90681 1.13847 1.87347 1.50687 1.20372 0.87871 0.85144 0.75976 1.21675 0.99082 0.91913 1.04893 1.20470 0.96782 0.86892 1.06452 1.20681 0.99684 1.00087 0.87298 1.21281 0.99155 0.94956 0.94798 1.21518 0.95716 0.95071 0.99075 1.21083 1.00954 1.01056 0.89115 1.23322 0.96432 0.89725 0.98364 1.30678 1.01064 0.85466 0.58414 1.93499 1.79034 1.38742 1.25841 1.94967 1.78319 1.37909 1.29306 1.20573 0.98847 0.94866 0.84724 1.48132 1.07168 1.06066 1.72411 1.21839 0.79131 1.00394 0.99646 1.22578 1.01732 0.96060 0.98504 1.18658 0.93630 0.87555 0.79396 1.86413 1.29347 1.84237 1.36185 1.25767 0.89894 1.07760 1.01933 1.74600 1.31179 1.12823 1.05558 1.77960 0.96635 1.20354 1.23820 1.77934 1.17399 1.16229 1.07123 1.74520 1.21050 1.15746 1.13777 1.21678 0.92991 1.01012 0.98330 1.21641 0.97190 0.82399 0.99356 0.88549 0.88209 0.88095 0.88650 0.81828 0.82950 0.82209 0.80880 0.91455 0.91416 0.90391 0.90092 0.90917 0.89722 0.77469 0.90209 0.89622 0.89186 0.90711 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.55 -9.63 15.40 5.55 0.09 -9.54 16 2 C 0.52 7.53 7.70 -10.98 -0.08 7.45 16 3 C -0.14 -1.43 4.03 -27.88 -0.11 -1.54 16 4 C -0.07 -0.67 4.62 -27.89 -0.13 -0.80 16 5 C -0.08 -0.59 5.16 -104.37 -0.54 -1.12 16 6 C -0.08 -0.36 9.68 -39.59 -0.38 -0.75 16 7 C -0.10 -0.27 10.04 -39.48 -0.40 -0.67 16 8 C -0.10 -0.38 10.04 -39.63 -0.40 -0.78 16 9 C -0.08 -0.57 6.31 -104.35 -0.66 -1.23 16 10 C 0.26 2.52 9.97 -38.81 -0.39 2.13 16 11 O -0.54 -8.13 17.75 -56.57 -1.00 -9.13 16 12 O -0.46 -6.93 15.05 -56.57 -0.85 -7.78 16 13 C 0.09 0.86 7.74 35.92 0.28 1.14 16 14 N -0.60 -8.93 2.97 -172.52 -0.51 -9.44 16 15 C 0.11 1.48 6.13 -3.48 -0.02 1.45 16 16 C -0.15 -2.46 5.08 -26.39 -0.13 -2.59 16 17 C 0.25 5.07 0.94 -91.73 -0.09 4.98 16 18 O -0.56 -10.60 11.69 -35.23 -0.41 -11.01 16 19 C 0.03 0.76 6.86 -156.73 -1.08 -0.31 16 20 N -0.38 -11.03 11.78 32.44 0.38 -10.65 16 21 N -0.20 -6.11 13.47 60.35 0.81 -5.30 16 22 N -0.20 -6.04 13.47 60.35 0.81 -5.23 16 23 N -0.39 -10.98 12.43 32.44 0.40 -10.58 16 24 C -0.10 -1.92 4.63 -26.63 -0.12 -2.05 16 25 C 0.12 1.89 6.19 -3.73 -0.02 1.87 16 26 H 0.10 0.79 7.71 -51.93 -0.40 0.39 16 27 H 0.10 1.07 7.93 -51.93 -0.41 0.66 16 28 H 0.10 1.26 7.30 -51.93 -0.38 0.88 16 29 H 0.10 0.83 8.01 -51.93 -0.42 0.42 16 30 H 0.16 0.36 8.06 -52.48 -0.42 -0.06 16 31 H 0.15 -0.01 8.06 -52.49 -0.42 -0.43 16 32 H 0.16 0.13 8.06 -52.48 -0.42 -0.30 16 33 H 0.35 4.41 9.30 45.56 0.42 4.84 16 34 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 35 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 36 H 0.08 0.99 7.81 -51.93 -0.41 0.59 16 37 H 0.08 0.82 5.94 -51.93 -0.31 0.52 16 38 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 39 H 0.08 1.39 8.14 -51.93 -0.42 0.97 16 40 H 0.38 6.46 9.04 45.56 0.41 6.87 16 41 H 0.08 1.58 8.14 -51.93 -0.42 1.16 16 42 H 0.09 1.74 8.14 -51.93 -0.42 1.32 16 43 H 0.09 1.48 7.00 -51.93 -0.36 1.12 16 44 H 0.07 1.21 7.81 -51.93 -0.41 0.80 16 LS Contribution 369.97 15.07 5.58 5.58 Total: -1.00 -40.09 369.97 -5.04 -45.13 By element: Atomic # 1 Polarization: 26.83 SS G_CDS: -6.06 Total: 20.77 kcal Atomic # 6 Polarization: 11.45 SS G_CDS: -4.27 Total: 7.18 kcal Atomic # 7 Polarization: -43.09 SS G_CDS: 1.90 Total: -41.20 kcal Atomic # 8 Polarization: -35.28 SS G_CDS: -2.18 Total: -37.46 kcal Total LS contribution 5.58 Total: 5.58 kcal Total: -40.09 -5.04 -45.13 kcal The number of atoms in the molecule is 44 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. REAL300019794428.mol2 45 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 152.462 kcal (2) G-P(sol) polarization free energy of solvation -40.092 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.369 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.040 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.132 kcal (6) G-S(sol) free energy of system = (1) + (5) 107.329 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.91 seconds