Wall clock time and date at job start Mon Jan 13 2020 18:08:53 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 1.21283 * 1 3 3 C 1.50698 * 120.00472 * 2 1 4 4 C 1.52999 * 109.47004 * 0.02562 * 3 2 1 5 5 O 1.42663 * 109.50422 * 294.22706 * 4 3 2 6 Xx 1.42025 * 108.83600 * 239.99764 * 5 4 3 7 6 O 1.42004 * 126.48625 * 179.97438 * 6 5 4 8 7 C 1.57024 * 107.03453 * 0.03519 * 6 5 4 9 8 C 1.39055 * 132.97498 * 179.97438 * 8 6 5 10 9 C 1.38109 * 119.70617 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.06081 * 359.97438 * 10 9 8 12 11 C 1.38421 * 120.37985 * 0.02562 * 11 10 9 13 12 C 1.37929 * 120.07198 * 359.97438 * 12 11 10 14 13 N 1.34777 * 119.99990 * 180.02562 * 2 1 3 15 14 C 1.46499 * 119.99665 * 359.71991 * 14 2 1 16 15 C 1.50703 * 109.47138 * 180.28062 * 15 14 2 17 16 C 1.38313 * 119.88174 * 269.72745 * 16 15 14 18 17 C 1.38027 * 120.11765 * 179.72202 * 17 16 15 19 18 C 1.39286 * 119.88033 * 0.57282 * 18 17 16 20 19 C 1.48480 * 120.11576 * 179.72485 * 19 18 17 21 20 N 1.32855 * 126.66051 * 179.65992 * 20 19 18 22 21 N 1.28932 * 107.55115 * 179.86950 * 21 20 19 23 22 N 1.28738 * 109.10929 * 0.40278 * 22 21 20 24 23 N 1.28933 * 109.10396 * 359.74601 * 23 22 21 25 24 C 1.39291 * 119.77011 * 359.69906 * 19 18 17 26 25 C 1.38031 * 119.88061 * 0.02562 * 25 19 18 27 26 H 1.09003 * 109.47112 * 119.99727 * 3 2 1 28 27 H 1.08993 * 109.47916 * 240.00349 * 3 2 1 29 28 H 1.09002 * 109.50054 * 54.29677 * 4 3 2 30 29 H 0.96701 * 114.00098 * 0.07077 * 7 6 5 31 30 H 1.07998 * 120.14227 * 0.04173 * 9 8 6 32 31 H 1.07998 * 119.96894 * 180.02562 * 10 9 8 33 32 H 1.07995 * 119.81366 * 180.02562 * 11 10 9 34 33 H 1.07994 * 119.96043 * 180.02562 * 12 11 10 35 34 H 0.97001 * 120.00485 * 180.02562 * 14 2 1 36 35 H 1.09009 * 109.47454 * 300.27637 * 15 14 2 37 36 H 1.08998 * 109.47492 * 60.27932 * 15 14 2 38 37 H 1.08010 * 119.93961 * 359.97438 * 17 16 15 39 38 H 1.08005 * 120.05493 * 180.26919 * 18 17 16 40 39 H 1.08001 * 120.06188 * 179.97438 * 25 19 18 41 40 H 1.07996 * 119.94312 * 179.97438 * 26 25 19 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 1.3050 0.0000 4 6 0.9723 2.4680 0.0006 5 8 0.2428 2.4718 -1.2254 6 8 -0.0690 4.1020 -3.1430 7 6 1.4432 4.5433 -0.9861 8 6 2.0092 5.8065 -1.1189 9 6 2.8458 6.2888 -0.1315 10 6 3.1178 5.5174 0.9842 11 6 2.5559 4.2595 1.1195 12 6 1.7190 3.7674 0.1398 13 7 1.8867 -1.1672 -0.0005 14 6 1.1542 -2.4359 0.0051 15 6 2.1334 -3.5814 0.0102 16 6 2.5768 -4.1142 -1.1867 17 6 3.4781 -5.1596 -1.1877 18 6 3.9319 -5.6858 0.0194 19 6 4.8967 -6.8144 0.0244 20 7 5.4166 -7.4088 1.0928 21 7 6.2044 -8.3400 0.6748 22 7 6.2041 -8.3459 -0.6126 23 7 5.4121 -7.4221 -1.0386 24 6 3.4778 -5.1493 1.2220 25 6 2.5809 -4.1001 1.2118 26 1 2.5931 1.3627 0.8900 27 1 2.5931 1.3629 -0.8899 28 1 0.2804 2.3548 0.8353 29 1 -0.6482 3.4421 -3.5483 30 1 1.7954 6.4077 -1.9902 31 1 3.2874 7.2694 -0.2301 32 1 3.7721 5.8986 1.7541 33 1 2.7725 3.6633 1.9935 34 1 2.8567 -1.1673 -0.0001 35 1 0.5275 -2.4897 0.8954 36 1 0.5275 -2.4976 -0.8846 37 1 2.2204 -3.7088 -2.1222 38 1 3.8270 -5.5720 -2.1230 39 1 3.8262 -5.5539 2.1608 40 1 2.2279 -3.6836 2.1435 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 REAL300019692506.mol2 41 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 18:08:53 Heat of formation + Delta-G solvation = 148.628849 kcal Electronic energy + Delta-G solvation = -28190.432047 eV Core-core repulsion = 23819.611071 eV Total energy + Delta-G solvation = -4370.820976 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 13.74 seconds Orbital eigenvalues (eV) -43.42753 -41.25235 -40.69594 -39.96122 -36.89855 -35.99736 -33.55431 -33.11398 -32.76583 -32.60747 -31.87930 -31.77788 -31.47459 -30.34994 -27.24996 -25.32376 -24.05644 -23.66743 -23.32017 -22.37670 -22.14073 -21.52390 -21.17436 -18.59506 -17.94239 -17.45013 -17.20832 -17.03165 -16.55489 -16.51565 -16.09682 -16.01893 -15.80919 -15.39199 -15.32193 -15.17268 -14.95120 -14.58874 -14.35260 -14.21749 -14.03400 -13.93978 -13.67939 -13.62206 -13.60583 -12.79829 -12.68772 -12.46198 -12.39448 -11.94150 -11.37793 -11.16902 -11.11365 -11.00152 -10.86112 -10.84625 -10.79320 -10.64903 -10.29492 -10.11247 -9.89882 -9.79459 -9.18070 -6.81930 -2.82676 -0.54932 -0.28592 0.00792 0.45596 1.67333 1.94724 2.00225 2.11409 2.37778 2.83261 2.91313 3.06011 3.39392 3.40569 3.67227 3.71641 3.75870 3.85426 3.86245 3.99442 4.09217 4.11263 4.22070 4.29929 4.40639 4.49911 4.56160 4.64870 4.69925 4.76691 4.79873 4.90833 4.92112 4.93874 5.03981 5.17813 5.21674 5.31983 5.40528 5.44669 5.46247 5.55424 5.78071 5.79756 5.97443 6.12123 6.50824 6.56408 7.27712 8.85027 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.018951 B = 0.001905 C = 0.001846 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1477.133273 B =14690.948290 C =15167.945772 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.582 6.582 2 C 0.511 3.489 3 C -0.152 4.152 4 C 0.113 3.887 5 O -0.456 6.456 6 O -0.785 6.785 7 C 0.260 3.740 8 C -0.121 4.121 9 C -0.047 4.047 10 C -0.070 4.070 11 C -0.061 4.061 12 C -0.076 4.076 13 N -0.715 5.715 14 C 0.172 3.828 15 C -0.103 4.103 16 C -0.090 4.090 17 C -0.109 4.109 18 C 0.008 3.992 19 C 0.086 3.914 20 N -0.388 5.388 21 N -0.212 5.212 22 N -0.213 5.213 23 N -0.391 5.391 24 C -0.106 4.106 25 C -0.082 4.082 26 H 0.153 0.847 27 H 0.105 0.895 28 H 0.110 0.890 29 H 0.324 0.676 30 H 0.176 0.824 31 H 0.214 0.786 32 H 0.211 0.789 33 H 0.209 0.791 34 H 0.415 0.585 35 H 0.082 0.918 36 H 0.067 0.933 37 H 0.146 0.854 38 H 0.116 0.884 39 H 0.122 0.878 40 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.409 39.686 9.491 40.948 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 -0.461 6.461 2 C 0.299 3.701 3 C -0.192 4.192 4 C 0.049 3.951 5 O -0.403 6.403 6 O -0.614 6.614 7 C 0.252 3.748 8 C -0.138 4.138 9 C -0.064 4.064 10 C -0.087 4.087 11 C -0.078 4.078 12 C -0.077 4.077 13 N -0.368 5.368 14 C 0.049 3.951 15 C -0.104 4.104 16 C -0.109 4.109 17 C -0.130 4.130 18 C 0.004 3.996 19 C -0.193 4.193 20 N -0.252 5.252 21 N -0.203 5.203 22 N -0.204 5.204 23 N -0.256 5.256 24 C -0.127 4.127 25 C -0.101 4.101 26 H 0.171 0.829 27 H 0.123 0.877 28 H 0.127 0.873 29 H 0.157 0.843 30 H 0.194 0.806 31 H 0.231 0.769 32 H 0.228 0.772 33 H 0.226 0.774 34 H 0.252 0.748 35 H 0.100 0.900 36 H 0.085 0.915 37 H 0.164 0.836 38 H 0.134 0.866 39 H 0.140 0.860 40 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -3.169 39.269 9.596 40.548 hybrid contribution -1.231 -1.367 -1.686 2.495 sum -4.399 37.901 7.910 38.967 Atomic orbital electron populations 1.90733 1.16257 1.88187 1.50944 1.21037 0.87805 0.86386 0.74835 1.22340 0.99112 0.90141 1.07558 1.20472 0.92968 0.89084 0.92530 1.95156 1.57756 1.58653 1.28687 1.93384 1.70354 1.43141 1.54526 1.30172 0.83007 0.92174 0.69460 1.22296 0.96392 0.91238 1.03922 1.22041 0.93021 1.02537 0.88777 1.22339 0.96690 0.91384 0.98297 1.21744 0.91963 0.97421 0.96637 1.22406 0.99448 0.95259 0.90597 1.46019 1.11121 1.04579 1.75100 1.20025 0.92092 0.79961 1.03024 1.19845 0.99352 0.98166 0.93033 1.21102 0.95814 0.94976 0.98972 1.21143 0.97961 0.97181 0.96665 1.17840 0.94238 0.91846 0.95653 1.24666 1.04614 1.02697 0.87302 1.74780 1.12263 1.08316 1.29879 1.77862 1.18891 1.17450 1.06094 1.77872 1.18773 1.17845 1.05907 1.74794 1.12237 1.08382 1.30169 1.21194 0.97872 0.97012 0.96592 1.21133 0.95439 0.94678 0.98815 0.82931 0.87686 0.87335 0.84348 0.80645 0.76898 0.77204 0.77406 0.74841 0.90000 0.91515 0.83642 0.86590 0.86034 0.82421 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 177. 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 -19.58 15.44 10.00 0.15 -19.43 16 2 C 0.51 11.72 7.71 87.66 0.68 12.40 16 3 C -0.15 -2.13 5.39 29.85 0.16 -1.97 16 4 C 0.11 2.18 3.12 29.79 0.09 2.28 16 5 O -0.46 -16.11 13.97 -122.15 -1.71 -17.82 16 6 O -0.79 -33.62 18.54 -128.57 -2.38 -36.00 16 7 C 0.26 3.93 10.27 22.77 0.23 4.16 16 8 C -0.12 -0.50 10.09 22.44 0.23 -0.27 16 9 C -0.05 0.33 10.04 22.27 0.22 0.55 16 10 C -0.07 0.68 10.04 22.34 0.22 0.90 16 11 C -0.06 0.27 10.04 22.24 0.22 0.49 16 12 C -0.08 -0.65 5.56 -19.69 -0.11 -0.76 16 13 N -0.72 -13.58 5.55 -466.78 -2.59 -16.17 16 14 C 0.17 3.79 5.79 85.63 0.50 4.28 16 15 C -0.10 -2.53 5.25 -19.83 -0.10 -2.64 16 16 C -0.09 -2.56 9.68 22.24 0.22 -2.35 16 17 C -0.11 -4.12 9.70 22.47 0.22 -3.90 16 18 C 0.01 0.34 5.88 -20.04 -0.12 0.22 16 19 C 0.09 4.92 7.93 137.43 1.09 6.01 16 20 N -0.39 -23.54 12.15 -52.23 -0.63 -24.17 16 21 N -0.21 -13.57 13.45 37.02 0.50 -13.07 16 22 N -0.21 -13.70 13.46 37.02 0.50 -13.20 16 23 N -0.39 -24.01 12.15 -52.23 -0.63 -24.65 16 24 C -0.11 -3.84 9.70 22.47 0.22 -3.62 16 25 C -0.08 -2.15 9.68 22.24 0.22 -1.93 16 26 H 0.15 0.40 8.14 -2.39 -0.02 0.38 16 27 H 0.10 1.46 8.14 -2.39 -0.02 1.44 16 28 H 0.11 2.13 7.93 -2.39 -0.02 2.11 16 29 H 0.32 13.43 9.30 -74.06 -0.69 12.74 16 30 H 0.18 0.71 8.06 -2.91 -0.02 0.68 16 31 H 0.21 -3.20 8.06 -2.91 -0.02 -3.23 16 32 H 0.21 -3.78 8.06 -2.91 -0.02 -3.80 16 33 H 0.21 -2.39 8.06 -2.91 -0.02 -2.42 16 34 H 0.41 5.84 8.46 -92.71 -0.78 5.05 16 35 H 0.08 1.75 8.08 -2.38 -0.02 1.73 16 36 H 0.07 1.63 8.08 -2.39 -0.02 1.61 16 37 H 0.15 3.44 8.06 -2.91 -0.02 3.42 16 38 H 0.12 4.65 7.89 -2.91 -0.02 4.63 16 39 H 0.12 4.57 7.88 -2.91 -0.02 4.54 16 40 H 0.16 3.00 8.06 -2.91 -0.02 2.98 16 Total: -1.00 -114.42 362.86 -4.37 -118.79 By element: Atomic # 1 Polarization: 33.62 SS G_CDS: -1.76 Total: 31.87 kcal Atomic # 6 Polarization: 9.68 SS G_CDS: 4.18 Total: 13.86 kcal Atomic # 7 Polarization: -88.41 SS G_CDS: -2.86 Total: -91.27 kcal Atomic # 8 Polarization: -69.31 SS G_CDS: -3.94 Total: -73.25 kcal Total: -114.42 -4.37 -118.79 kcal The number of atoms in the molecule is 40 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. REAL300019692506.mol2 41 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 267.419 kcal (2) G-P(sol) polarization free energy of solvation -114.418 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 153.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.372 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.790 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.629 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.74 seconds