Wall clock time and date at job start Fri Jan 17 2020 00:19:50 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= 0 * 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 1.21922 * 1 3 3 O 1.21918 * 119.99986 * 2 1 4 4 C 1.50696 * 119.99853 * 180.02562 * 2 1 3 5 5 C 1.53000 * 109.47495 * 89.99603 * 4 2 1 6 6 C 1.53001 * 109.47313 * 174.99529 * 5 4 2 7 7 C 1.53418 * 109.95771 * 293.89488 * 6 5 4 8 8 C 1.50067 * 110.28303 * 191.03201 * 7 6 5 9 9 C 1.29447 * 124.07450 * 17.04952 * 8 7 6 10 10 C 1.50065 * 124.07677 * 359.54640 * 9 8 7 11 11 C 1.53028 * 110.14665 * 17.13776 * 10 9 8 12 12 N 1.46900 * 109.47203 * 329.99418 * 4 2 1 13 13 H 1.00904 * 109.47033 * 55.00787 * 12 4 2 14 14 H 1.00905 * 109.46931 * 174.99814 * 12 4 2 15 15 C 1.46896 * 109.47211 * 295.00016 * 12 4 2 16 16 C 1.50699 * 109.46847 * 179.97438 * 15 12 4 17 17 C 1.38352 * 119.94319 * 269.72550 * 16 15 12 18 18 C 1.38393 * 120.24438 * 179.76991 * 17 16 15 19 19 C 1.37953 * 120.12199 * 0.50960 * 18 17 16 20 20 C 1.39406 * 119.87856 * 359.74971 * 19 18 17 21 Xx 1.56992 * 120.12423 * 179.97438 * 20 19 18 22 21 O 1.42003 * 120.00545 * 180.02562 * 21 20 19 23 22 O 1.42008 * 120.00167 * 0.02562 * 21 20 19 24 23 C 1.38001 * 119.93601 * 90.01031 * 16 15 12 25 24 H 1.09007 * 109.46904 * 209.99719 * 4 2 1 26 25 H 1.09002 * 109.46797 * 54.99804 * 5 4 2 27 26 H 1.08997 * 109.46930 * 294.99898 * 5 4 2 28 27 H 1.09002 * 109.81046 * 54.47870 * 6 5 4 29 28 H 1.09003 * 109.34068 * 70.74849 * 7 6 5 30 29 H 1.09001 * 109.12416 * 311.18043 * 7 6 5 31 30 H 1.07996 * 117.96348 * 197.06467 * 8 7 6 32 31 H 1.07996 * 117.96195 * 179.57731 * 9 8 7 33 32 H 1.09002 * 109.36102 * 256.92889 * 10 9 8 34 33 H 1.09004 * 109.35990 * 137.34172 * 10 9 8 35 34 H 1.09002 * 109.64314 * 70.24738 * 11 10 9 36 35 H 1.09002 * 109.64302 * 190.66569 * 11 10 9 37 36 H 1.08997 * 109.47752 * 300.00111 * 15 12 4 38 37 H 1.09002 * 109.46708 * 60.00395 * 15 12 4 39 38 H 1.07997 * 119.87358 * 359.97438 * 17 16 15 40 39 H 1.08002 * 119.93864 * 180.23631 * 18 17 16 41 40 H 1.07998 * 120.06209 * 179.76572 * 19 18 17 42 41 H 0.96696 * 114.00358 * 180.02562 * 22 21 20 43 42 H 0.96698 * 114.00169 * 179.97438 * 23 21 20 44 43 H 1.07999 * 120.06177 * 359.94438 * 24 16 15 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.2276 -1.7463 -1.4432 6 6 3.0990 -3.0039 -1.4456 7 6 4.4948 -2.6748 -0.9006 8 6 5.4324 -3.8207 -1.1457 9 6 5.2070 -4.7740 -1.9919 10 6 3.9722 -4.8718 -2.8391 11 6 3.2538 -3.5213 -2.8813 12 7 1.1788 -2.3291 0.6916 13 1 0.2660 -2.3915 0.2662 14 1 1.6448 -3.2213 0.6199 15 6 1.0356 -1.9638 2.1071 16 6 0.2206 -3.0140 2.8170 17 6 -1.1552 -2.8882 2.8897 18 6 -1.9101 -3.8514 3.5359 19 6 -1.2927 -4.9377 4.1205 20 6 0.0938 -5.0669 4.0549 21 8 2.2150 -6.4294 4.6509 22 8 0.0309 -7.2878 5.3871 23 6 0.8487 -4.0966 3.3983 24 1 2.9252 -1.1749 0.5133 25 1 2.7393 -0.9487 -1.9820 26 1 1.2768 -1.9620 -1.9306 27 1 2.6383 -3.7737 -0.8265 28 1 4.4286 -2.4849 0.1707 29 1 4.8734 -1.7845 -1.4027 30 1 6.3522 -3.8521 -0.5807 31 1 5.9538 -5.5474 -2.0942 32 1 3.3041 -5.6235 -2.4187 33 1 4.2509 -5.1646 -3.8514 34 1 3.8406 -2.8121 -3.4651 35 1 2.2701 -3.6436 -3.3348 36 1 2.0216 -1.8964 2.5667 37 1 0.5321 -1.0001 2.1844 38 1 -1.6421 -2.0367 2.4377 39 1 -2.9842 -3.7501 3.5865 40 1 -1.8824 -5.6869 4.6278 41 1 2.5593 -7.2205 5.0874 42 1 0.5547 -8.0084 5.7631 43 1 1.9231 -4.1920 3.3442 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018493438.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:19:50 Heat of formation + Delta-G solvation = 60.465502 kcal Electronic energy + Delta-G solvation = -25737.806401 eV Core-core repulsion = 21906.347312 eV Total energy + Delta-G solvation = -3831.459089 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.58287 -40.86569 -39.49083 -38.64643 -35.20798 -34.86910 -33.20951 -33.12367 -32.60415 -32.27864 -31.72107 -29.87065 -27.40254 -25.93991 -24.06453 -23.92732 -22.85517 -21.91831 -21.09532 -19.57707 -19.00276 -18.41151 -17.69339 -17.56092 -17.10160 -16.86274 -16.13707 -15.97192 -15.76747 -15.73608 -15.40890 -15.21935 -15.15241 -14.85804 -14.76013 -14.47516 -14.09069 -13.82253 -13.76699 -13.55207 -13.47809 -13.15073 -12.97159 -12.77775 -12.46670 -11.70432 -11.39026 -11.37608 -11.26939 -11.09089 -10.91121 -10.82418 -10.58837 -10.42469 -10.25442 -9.90987 -9.87342 -6.63668 -2.95115 -0.81416 -0.62505 0.99172 1.39199 1.85198 2.37769 2.53471 2.80211 2.95049 3.02288 3.22980 3.32952 3.36613 3.54788 3.61070 3.63309 3.69828 3.79060 3.88011 4.05131 4.16746 4.21160 4.29246 4.29549 4.38512 4.43169 4.44749 4.51189 4.59914 4.63623 4.74475 4.75932 4.78480 4.80096 4.96610 5.01692 5.04263 5.09296 5.13325 5.29544 5.40449 5.74934 6.07182 6.30835 6.49287 7.84623 8.00535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.479 3.521 3 O -0.713 6.713 4 C -0.010 4.010 5 C -0.117 4.117 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.164 4.164 9 C -0.168 4.168 10 C -0.093 4.093 11 C -0.118 4.118 12 N -0.473 5.473 13 H 0.440 0.560 14 H 0.435 0.565 15 C 0.051 3.949 16 C -0.073 4.073 17 C -0.056 4.056 18 C -0.044 4.044 19 C -0.089 4.089 20 C 0.310 3.690 21 O -0.734 6.734 22 O -0.747 6.747 23 C -0.079 4.079 24 H 0.154 0.846 25 H 0.079 0.921 26 H 0.099 0.901 27 H 0.104 0.896 28 H 0.094 0.906 29 H 0.068 0.932 30 H 0.099 0.901 31 H 0.095 0.905 32 H 0.087 0.913 33 H 0.068 0.932 34 H 0.053 0.947 35 H 0.083 0.917 36 H 0.168 0.832 37 H 0.144 0.856 38 H 0.199 0.801 39 H 0.213 0.787 40 H 0.173 0.827 41 H 0.336 0.664 42 H 0.333 0.667 43 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.871 -5.900 -1.020 7.129 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 -0.615 6.615 2 C 0.314 3.686 3 O -0.627 6.627 4 C -0.117 4.117 5 C -0.155 4.155 6 C -0.103 4.103 7 C -0.134 4.134 8 C -0.182 4.182 9 C -0.186 4.186 10 C -0.130 4.130 11 C -0.156 4.156 12 N 0.029 4.971 13 H 0.276 0.724 14 H 0.272 0.728 15 C -0.072 4.072 16 C -0.074 4.074 17 C -0.073 4.073 18 C -0.060 4.060 19 C -0.106 4.106 20 C 0.304 3.696 21 O -0.565 6.565 22 O -0.579 6.579 23 C -0.097 4.097 24 H 0.172 0.828 25 H 0.097 0.903 26 H 0.117 0.883 27 H 0.122 0.878 28 H 0.113 0.887 29 H 0.086 0.914 30 H 0.118 0.882 31 H 0.113 0.887 32 H 0.105 0.895 33 H 0.086 0.914 34 H 0.072 0.928 35 H 0.101 0.899 36 H 0.186 0.814 37 H 0.161 0.839 38 H 0.216 0.784 39 H 0.230 0.770 40 H 0.190 0.810 41 H 0.171 0.829 42 H 0.168 0.832 43 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -4.621 -4.033 -1.560 6.328 hybrid contribution 1.694 -2.564 0.976 3.225 sum -2.926 -6.597 -0.584 7.240 Atomic orbital electron populations 1.90791 1.17891 1.90286 1.62545 1.18614 0.86310 0.87039 0.76609 1.90882 1.74369 1.35726 1.61761 1.24334 0.99089 0.90422 0.97805 1.21891 1.02542 0.98980 0.92041 1.21427 0.94917 0.95848 0.98127 1.20768 0.93590 0.96608 1.02447 1.22136 1.00215 0.96386 0.99432 1.22233 0.99183 0.99242 0.97910 1.20489 0.95019 0.98071 0.99437 1.21654 1.01401 0.96339 0.96186 1.43907 1.20940 1.17744 1.14498 0.72411 0.72828 1.22522 1.07367 0.99168 0.78106 1.19361 0.93909 0.92005 1.02150 1.22391 0.92178 0.99437 0.93341 1.21890 1.03261 0.87416 0.93476 1.22301 0.89094 1.00136 0.99105 1.28545 0.82879 0.61967 0.96161 1.93340 1.39030 1.43941 1.80223 1.93392 1.35402 1.47189 1.81881 1.21750 1.05475 0.88034 0.94403 0.82839 0.90273 0.88289 0.87761 0.88721 0.91355 0.88244 0.88687 0.89457 0.91366 0.92815 0.89878 0.81392 0.83855 0.78359 0.77025 0.80954 0.82908 0.83175 0.79095 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.70 -9.44 16.46 19.05 0.31 -9.13 16 2 C 0.48 4.46 6.11 71.23 0.44 4.90 16 3 O -0.71 -17.68 18.00 19.06 0.34 -17.34 16 4 C -0.01 0.12 2.25 44.17 0.10 0.22 16 5 C -0.12 1.35 4.34 30.59 0.13 1.48 16 6 C -0.08 1.29 2.11 -10.52 -0.02 1.27 16 7 C -0.10 1.08 4.97 29.79 0.15 1.23 16 8 C -0.16 1.09 9.81 27.03 0.27 1.36 16 9 C -0.17 0.94 9.80 27.03 0.27 1.21 16 10 C -0.09 0.80 6.12 29.66 0.18 0.98 16 11 C -0.12 1.23 5.29 30.74 0.16 1.39 16 12 N -0.47 12.20 1.50 -499.47 -0.75 11.45 16 13 H 0.44 -12.09 7.98 -89.69 -0.72 -12.81 16 14 H 0.44 -14.71 6.69 -89.69 -0.60 -15.31 16 15 C 0.05 -1.27 5.21 85.56 0.45 -0.82 16 16 C -0.07 1.82 5.35 -19.89 -0.11 1.72 16 17 C -0.06 1.42 9.70 22.33 0.22 1.63 16 18 C -0.04 1.01 10.03 22.24 0.22 1.23 16 19 C -0.09 1.24 9.75 22.48 0.22 1.46 16 20 C 0.31 -2.44 9.80 22.83 0.22 -2.21 16 21 O -0.73 -9.73 17.25 -127.47 -2.20 -11.93 16 22 O -0.75 -12.00 17.25 -127.47 -2.20 -14.20 16 23 C -0.08 1.42 9.40 22.49 0.21 1.63 16 24 H 0.15 -2.27 6.62 -2.38 -0.02 -2.29 16 25 H 0.08 -0.30 8.10 -2.39 -0.02 -0.32 16 26 H 0.10 -1.31 8.14 -2.39 -0.02 -1.33 16 27 H 0.10 -2.42 6.40 -2.39 -0.02 -2.43 16 28 H 0.09 -1.53 7.07 -2.39 -0.02 -1.55 16 29 H 0.07 -0.47 8.07 -2.39 -0.02 -0.49 16 30 H 0.10 -0.57 8.06 -2.91 -0.02 -0.60 16 31 H 0.09 -0.41 8.06 -2.91 -0.02 -0.44 16 32 H 0.09 -0.98 8.14 -2.39 -0.02 -1.00 16 33 H 0.07 -0.47 8.14 -2.38 -0.02 -0.49 16 34 H 0.05 -0.32 8.12 -2.39 -0.02 -0.34 16 35 H 0.08 -1.03 8.14 -2.39 -0.02 -1.05 16 36 H 0.17 -4.91 8.05 -2.39 -0.02 -4.93 16 37 H 0.14 -2.71 6.67 -2.39 -0.02 -2.73 16 38 H 0.20 -5.62 8.06 -2.91 -0.02 -5.64 16 39 H 0.21 -6.06 8.06 -2.91 -0.02 -6.09 16 40 H 0.17 -1.86 7.77 -2.91 -0.02 -1.88 16 41 H 0.34 3.84 8.90 -74.06 -0.66 3.18 16 42 H 0.33 4.46 8.90 -74.06 -0.66 3.80 16 43 H 0.19 -3.61 7.77 -2.91 -0.02 -3.64 16 Total: 0.00 -76.44 352.45 -4.38 -80.82 By element: Atomic # 1 Polarization: -55.36 SS G_CDS: -2.99 Total: -58.35 kcal Atomic # 6 Polarization: 15.57 SS G_CDS: 3.10 Total: 18.67 kcal Atomic # 7 Polarization: 12.20 SS G_CDS: -0.75 Total: 11.45 kcal Atomic # 8 Polarization: -48.85 SS G_CDS: -3.74 Total: -52.59 kcal Total: -76.44 -4.38 -80.82 kcal The number of atoms in the molecule is 43 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. REAL300018493438.mol2 44 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 141.284 kcal (2) G-P(sol) polarization free energy of solvation -76.437 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 64.847 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.381 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.819 kcal (6) G-S(sol) free energy of system = (1) + (5) 60.466 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds