Wall clock time and date at job start Fri Jan 17 2020 01:22:09 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 * 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 1.21924 * 1 3 3 O 1.21924 * 119.99540 * 2 1 4 4 C 1.50694 * 119.99867 * 179.97438 * 2 1 3 5 5 C 1.53007 * 109.46900 * 60.00892 * 4 2 1 6 6 N 1.46890 * 109.46755 * 299.99439 * 5 4 2 7 7 H 1.00900 * 109.47480 * 60.00264 * 6 5 4 8 8 H 1.00903 * 109.47862 * 300.00013 * 6 5 4 9 9 C 1.46906 * 109.47112 * 180.02562 * 6 5 4 10 10 C 1.50697 * 109.47418 * 180.02562 * 9 6 5 11 11 C 1.37951 * 120.06162 * 259.99892 * 10 9 6 12 12 C 1.38392 * 120.12089 * 180.02562 * 11 10 9 13 13 C 1.38343 * 120.24534 * 359.97438 * 12 11 10 14 14 C 1.37999 * 120.12369 * 359.97438 * 13 12 11 15 15 C 1.39364 * 119.87237 * 0.30653 * 14 13 12 16 Xx 1.57007 * 120.11986 * 179.71825 * 15 14 13 17 16 O 1.42000 * 119.99633 * 359.97438 * 16 15 14 18 17 O 1.41998 * 119.99872 * 179.97438 * 16 15 14 19 18 C 1.52998 * 109.47619 * 300.00815 * 4 2 1 20 19 C 1.53005 * 109.46863 * 240.00098 * 19 4 2 21 20 C 1.52996 * 109.47275 * 299.99613 * 20 19 4 22 21 C 1.53004 * 109.47065 * 60.00155 * 21 20 19 23 22 C 1.53001 * 109.47165 * 0.02562 * 22 21 20 24 23 C 1.52998 * 109.47049 * 59.99896 * 23 22 21 25 24 C 1.53001 * 109.47328 * 59.99848 * 20 19 4 26 25 H 1.09002 * 109.46909 * 179.97438 * 5 4 2 27 26 H 1.09003 * 109.46977 * 59.99717 * 5 4 2 28 27 H 1.09002 * 109.46804 * 59.99722 * 9 6 5 29 28 H 1.09003 * 109.46725 * 300.00342 * 9 6 5 30 29 H 1.08005 * 119.94179 * 0.02562 * 11 10 9 31 30 H 1.07998 * 119.87706 * 180.02562 * 12 11 10 32 31 H 1.07999 * 119.93927 * 180.02562 * 13 12 11 33 32 H 1.08002 * 120.06049 * 180.02562 * 14 13 12 34 33 H 0.96705 * 113.99766 * 180.02562 * 17 16 15 35 34 H 0.96703 * 113.99809 * 179.97438 * 18 16 15 36 35 H 1.09000 * 109.46984 * 359.97438 * 19 4 2 37 36 H 1.08995 * 109.47463 * 120.00014 * 19 4 2 38 37 H 1.09003 * 109.46710 * 179.97438 * 20 19 4 39 38 H 1.08999 * 109.47123 * 180.02562 * 21 20 19 40 39 H 1.09000 * 109.47426 * 300.00475 * 21 20 19 41 40 H 1.08996 * 109.47418 * 240.00167 * 22 21 20 42 41 H 1.08996 * 109.47268 * 119.99947 * 22 21 20 43 42 H 1.08997 * 109.47329 * 180.02562 * 23 22 21 44 43 H 1.09002 * 109.46906 * 180.02562 * 24 23 22 45 44 H 1.08997 * 109.47686 * 60.00241 * 24 23 22 46 45 H 1.09009 * 109.46836 * 59.99571 * 25 20 19 47 46 H 1.08999 * 109.47169 * 179.97438 * 25 20 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.6032 -2.1078 -1.2485 6 7 0.1590 -2.3762 -1.2484 7 1 -0.3456 -1.5024 -1.2488 8 1 -0.0849 -2.9051 -0.4244 9 6 -0.1958 -3.1475 -2.4473 10 6 -1.6775 -3.4224 -2.4477 11 6 -2.1524 -4.6512 -2.0384 12 6 -3.5129 -4.9051 -2.0387 13 6 -4.4038 -3.9293 -2.4484 14 6 -3.9398 -2.6961 -2.8588 15 6 -2.5705 -2.4370 -2.8661 16 8 -2.9481 -0.0348 -3.7592 17 8 -0.6401 -0.7768 -3.3440 18 6 1.6030 -2.1070 1.2500 19 6 2.8608 -2.3619 2.0830 20 6 3.8723 -3.1524 1.2506 21 6 4.2420 -2.3505 0.0011 22 6 3.4774 -1.0252 0.0008 23 6 3.8475 -0.2227 1.2498 24 6 3.4768 -1.0246 2.4990 25 1 2.1485 -3.0516 -1.2483 26 1 1.8666 -1.5365 -2.1386 27 1 0.3493 -4.0914 -2.4465 28 1 0.0677 -2.5766 -3.3377 29 1 -1.4613 -5.4165 -1.7172 30 1 -3.8804 -5.8684 -1.7172 31 1 -5.4645 -4.1326 -2.4463 32 1 -4.6363 -1.9349 -3.1780 33 1 -2.5257 0.7914 -4.0316 34 1 -0.4075 0.1104 -3.6506 35 1 0.8827 -1.5437 1.8433 36 1 1.1642 -3.0597 0.9537 37 1 2.5973 -2.9329 2.9734 38 1 4.7682 -3.3344 1.8442 39 1 3.4335 -4.1051 0.9542 40 1 3.9787 -2.9223 -0.8887 41 1 5.3136 -2.1513 0.0011 42 1 3.7405 -0.4541 -0.8895 43 1 3.3025 0.7212 1.2499 44 1 4.9192 -0.0239 1.2497 45 1 2.7561 -0.4615 3.0921 46 1 4.3726 -1.2063 3.0929 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018645761.mol2 47 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 01:22:09 Heat of formation + Delta-G solvation = 79.075624 kcal Electronic energy + Delta-G solvation = -29648.761355 eV Core-core repulsion = 25662.571643 eV Total energy + Delta-G solvation = -3986.189713 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -42.89864 -41.57510 -39.90794 -38.15145 -34.66811 -34.07870 -33.34208 -32.78737 -32.69083 -32.40523 -31.88407 -31.46899 -28.23862 -26.78966 -24.59063 -23.94268 -23.48176 -23.06659 -22.75676 -20.42174 -19.72266 -18.94765 -17.95572 -17.77724 -17.36712 -17.32580 -16.87448 -16.62989 -16.39170 -15.96702 -15.81354 -15.27670 -15.26670 -14.98797 -14.80819 -14.57745 -14.40716 -14.31398 -13.86305 -13.81342 -13.44276 -13.39055 -12.92189 -12.82103 -12.72407 -12.66845 -12.60317 -12.27342 -11.55634 -11.54963 -11.32862 -11.30372 -11.20935 -10.76042 -10.67055 -10.58726 -10.11756 -9.33039 -9.12732 -8.61630 -6.49301 -3.40745 -1.25496 -0.97855 0.75016 1.45234 1.94343 2.27388 2.65813 2.73472 2.81493 3.00462 3.06206 3.09306 3.17849 3.37955 3.42717 3.65111 3.73216 3.76012 3.80795 3.89872 4.01392 4.03916 4.13952 4.16367 4.19769 4.29514 4.31232 4.38128 4.47544 4.48101 4.58572 4.64638 4.69420 4.81305 4.81917 4.87653 4.89554 5.10565 5.27490 5.35722 5.39585 5.46493 5.66148 5.73245 5.80279 6.22568 6.27394 6.55531 8.86536 9.16927 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.502 3.498 3 O -0.644 6.644 4 C -0.148 4.148 5 C 0.024 3.976 6 N -0.493 5.493 7 H 0.448 0.552 8 H 0.407 0.593 9 C 0.043 3.957 10 C -0.135 4.135 11 C -0.064 4.064 12 C -0.109 4.109 13 C -0.051 4.051 14 C -0.110 4.110 15 C 0.314 3.686 16 O -0.599 6.599 17 O -0.685 6.685 18 C -0.099 4.099 19 C -0.084 4.084 20 C -0.112 4.112 21 C -0.123 4.123 22 C -0.046 4.046 23 C -0.125 4.125 24 C -0.114 4.114 25 H 0.113 0.887 26 H 0.121 0.879 27 H 0.132 0.868 28 H 0.164 0.836 29 H 0.171 0.829 30 H 0.163 0.837 31 H 0.172 0.828 32 H 0.179 0.821 33 H 0.352 0.648 34 H 0.349 0.651 35 H 0.078 0.922 36 H 0.043 0.957 37 H 0.069 0.931 38 H 0.063 0.937 39 H 0.055 0.945 40 H 0.054 0.946 41 H 0.066 0.934 42 H 0.074 0.926 43 H 0.106 0.894 44 H 0.053 0.947 45 H 0.060 0.940 46 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.699 -18.748 -4.239 20.048 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 -0.610 6.610 2 C 0.335 3.665 3 O -0.555 6.555 4 C -0.151 4.151 5 C -0.099 4.099 6 N -0.001 5.001 7 H 0.300 0.700 8 H 0.238 0.762 9 C -0.079 4.079 10 C -0.136 4.136 11 C -0.082 4.082 12 C -0.127 4.127 13 C -0.069 4.069 14 C -0.127 4.127 15 C 0.300 3.700 16 O -0.427 6.427 17 O -0.518 6.518 18 C -0.137 4.137 19 C -0.102 4.102 20 C -0.150 4.150 21 C -0.161 4.161 22 C -0.065 4.065 23 C -0.162 4.162 24 C -0.151 4.151 25 H 0.131 0.869 26 H 0.139 0.861 27 H 0.149 0.851 28 H 0.181 0.819 29 H 0.188 0.812 30 H 0.181 0.819 31 H 0.189 0.811 32 H 0.196 0.804 33 H 0.189 0.811 34 H 0.188 0.812 35 H 0.097 0.903 36 H 0.062 0.938 37 H 0.088 0.912 38 H 0.082 0.918 39 H 0.074 0.926 40 H 0.072 0.928 41 H 0.085 0.915 42 H 0.092 0.908 43 H 0.124 0.876 44 H 0.072 0.928 45 H 0.079 0.921 46 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges -6.185 -19.596 -4.050 20.944 hybrid contribution 0.625 1.602 -0.433 1.773 sum -5.561 -17.994 -4.483 19.360 Atomic orbital electron populations 1.90536 1.17485 1.88916 1.64052 1.17983 0.85869 0.85799 0.76810 1.90688 1.72963 1.33131 1.58723 1.22509 1.00071 1.01415 0.91101 1.23613 0.76847 1.04449 1.04954 1.44741 1.18406 1.22477 1.14473 0.70018 0.76215 1.22453 0.91861 1.00932 0.92701 1.20159 0.95855 0.91551 1.05997 1.21462 0.97281 0.92557 0.96889 1.21794 0.92445 1.01207 0.97220 1.21601 1.02304 0.88126 0.94824 1.21874 0.92890 0.98292 0.99677 1.28987 0.87747 0.57123 0.96105 1.93409 1.25164 1.33470 1.90679 1.93052 1.34105 1.33127 1.91502 1.21582 0.98394 0.97280 0.96453 1.21007 0.94623 0.97010 0.97582 1.21548 0.99128 0.97471 0.96835 1.21745 1.00757 0.96479 0.97091 1.20603 0.90716 0.94983 1.00187 1.21775 1.00865 1.01321 0.92236 1.21545 1.00168 0.95186 0.98214 0.86866 0.86116 0.85051 0.81906 0.81198 0.81904 0.81120 0.80387 0.81078 0.81202 0.90287 0.93799 0.91213 0.91772 0.92632 0.92766 0.91540 0.90755 0.87613 0.92815 0.92148 0.92382 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.69 -8.69 15.06 -20.23 -0.30 -8.99 16 2 C 0.50 5.44 6.12 36.00 0.22 5.66 16 3 O -0.64 -10.40 14.55 -20.23 -0.29 -10.69 16 4 C -0.15 -0.40 0.35 -155.63 -0.05 -0.45 16 5 C 0.02 -0.08 3.89 -3.83 -0.01 -0.09 16 6 N -0.49 2.62 1.44 -115.05 -0.17 2.45 16 7 H 0.45 -0.09 4.28 -39.29 -0.17 -0.26 16 8 H 0.41 -3.31 6.80 -39.29 -0.27 -3.57 16 9 C 0.04 -0.36 4.64 -4.97 -0.02 -0.38 16 10 C -0.13 1.04 5.38 -104.29 -0.56 0.48 16 11 C -0.06 0.68 9.66 -39.63 -0.38 0.30 16 12 C -0.11 1.14 10.04 -39.49 -0.40 0.74 16 13 C -0.05 0.45 10.03 -39.63 -0.40 0.06 16 14 C -0.11 0.62 9.75 -39.25 -0.38 0.23 16 15 C 0.31 -1.16 9.76 -38.73 -0.38 -1.54 16 16 O -0.60 -2.85 17.25 -57.73 -1.00 -3.85 16 17 O -0.69 -1.50 12.39 -57.73 -0.72 -2.22 16 18 C -0.10 -0.08 4.50 -26.73 -0.12 -0.20 16 19 C -0.08 -0.08 3.19 -90.62 -0.29 -0.37 16 20 C -0.11 0.10 5.71 -26.73 -0.15 -0.06 16 21 C -0.12 0.03 5.35 -26.73 -0.14 -0.12 16 22 C -0.05 -0.16 1.89 -90.59 -0.17 -0.33 16 23 C -0.12 -0.74 5.39 -26.73 -0.14 -0.88 16 24 C -0.11 -0.44 5.71 -26.73 -0.15 -0.59 16 25 H 0.11 -0.82 6.43 -51.93 -0.33 -1.16 16 26 H 0.12 -0.25 8.14 -51.93 -0.42 -0.67 16 27 H 0.13 -1.71 8.00 -51.93 -0.42 -2.13 16 28 H 0.16 -0.96 5.75 -51.93 -0.30 -1.26 16 29 H 0.17 -2.41 8.04 -52.48 -0.42 -2.83 16 30 H 0.16 -2.06 8.06 -52.49 -0.42 -2.48 16 31 H 0.17 -1.92 8.06 -52.49 -0.42 -2.34 16 32 H 0.18 -0.87 7.77 -52.49 -0.41 -1.28 16 33 H 0.35 1.07 8.90 45.56 0.41 1.48 16 34 H 0.35 1.03 8.90 45.56 0.41 1.44 16 35 H 0.08 0.31 7.46 -51.93 -0.39 -0.07 16 36 H 0.04 -0.17 6.29 -51.93 -0.33 -0.50 16 37 H 0.07 0.01 8.14 -51.93 -0.42 -0.42 16 38 H 0.06 -0.02 8.14 -51.93 -0.42 -0.45 16 39 H 0.05 -0.16 8.14 -51.93 -0.42 -0.58 16 40 H 0.05 -0.14 6.43 -51.93 -0.33 -0.48 16 41 H 0.07 0.03 8.14 -51.93 -0.42 -0.40 16 42 H 0.07 0.38 8.10 -51.93 -0.42 -0.04 16 43 H 0.11 1.10 5.51 -51.93 -0.29 0.82 16 44 H 0.05 0.27 8.14 -51.93 -0.42 -0.15 16 45 H 0.06 0.33 8.14 -51.92 -0.42 -0.10 16 46 H 0.06 0.16 8.14 -51.93 -0.42 -0.26 16 LS Contribution 341.98 15.07 5.15 5.15 Total: 0.00 -25.01 341.98 -8.35 -33.36 By element: Atomic # 1 Polarization: -10.20 SS G_CDS: -7.48 Total: -17.69 kcal Atomic # 6 Polarization: 6.02 SS G_CDS: -3.54 Total: 2.48 kcal Atomic # 7 Polarization: 2.62 SS G_CDS: -0.17 Total: 2.45 kcal Atomic # 8 Polarization: -23.44 SS G_CDS: -2.31 Total: -25.75 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -25.01 -8.35 -33.36 kcal The number of atoms in the molecule is 46 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. REAL300018645761.mol2 47 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 112.433 kcal (2) G-P(sol) polarization free energy of solvation -25.007 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.426 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.350 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.357 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.076 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.77 seconds