Wall clock time and date at job start Fri Jan 17 2020 00:07:41 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 1.21924 * 1 3 3 O 1.21925 * 119.99782 * 2 1 4 4 C 1.50698 * 120.00018 * 179.97438 * 2 1 3 5 5 N 1.46902 * 109.46956 * 29.99939 * 4 2 1 6 6 H 1.00901 * 109.47186 * 304.99962 * 5 4 2 7 7 H 1.00902 * 109.46701 * 184.99951 * 5 4 2 8 8 C 1.46901 * 109.46784 * 65.00414 * 5 4 2 9 9 C 1.50701 * 109.46921 * 179.97438 * 8 5 4 10 10 C 1.38363 * 119.87913 * 269.72394 * 9 8 5 11 11 C 1.37980 * 120.12267 * 179.76817 * 10 9 8 12 12 C 1.39386 * 119.87480 * 0.52534 * 11 10 9 13 Xx 1.56997 * 120.12181 * 179.70578 * 12 11 10 14 13 O 1.42002 * 119.99973 * 180.02562 * 13 12 11 15 14 O 1.41998 * 119.99850 * 0.02562 * 13 12 11 16 15 C 1.39394 * 119.75757 * 359.72940 * 12 11 10 17 16 C 1.37974 * 119.87732 * 359.97438 * 16 12 11 18 17 C 1.50708 * 109.46939 * 270.00337 * 4 2 1 19 18 C 1.38231 * 120.00061 * 79.72721 * 18 4 2 20 19 C 1.38231 * 120.00017 * 179.74141 * 19 18 4 21 20 C 1.38240 * 120.00116 * 0.55337 * 20 19 18 22 21 C 1.50698 * 120.00368 * 179.72335 * 21 20 19 23 22 F 1.39903 * 109.46755 * 269.97426 * 22 21 20 24 23 F 1.39899 * 109.47096 * 29.97531 * 22 21 20 25 24 F 1.39901 * 109.46922 * 149.97538 * 22 21 20 26 25 C 1.38242 * 119.99485 * 359.70105 * 21 20 19 27 26 C 1.38232 * 119.99735 * 260.00060 * 18 4 2 28 27 H 1.09000 * 109.47344 * 150.00609 * 4 2 1 29 28 H 1.09002 * 109.47401 * 59.99682 * 8 5 4 30 29 H 1.09001 * 109.46874 * 299.99694 * 8 5 4 31 30 H 1.08002 * 119.93846 * 0.02562 * 10 9 8 32 31 H 1.07998 * 120.06028 * 180.23421 * 11 10 9 33 32 H 0.96705 * 113.99552 * 179.97438 * 14 13 12 34 33 H 0.96705 * 113.99871 * 179.97438 * 15 13 12 35 34 H 1.08005 * 120.06034 * 180.02562 * 16 12 11 36 35 H 1.07995 * 119.93903 * 180.02562 * 17 16 12 37 36 H 1.08007 * 120.00004 * 0.02562 * 19 18 4 38 37 H 1.08000 * 120.00250 * 180.26766 * 20 19 18 39 38 H 1.08004 * 119.99597 * 180.02562 * 26 21 20 40 39 H 1.08000 * 120.00560 * 359.97438 * 27 18 4 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 7 1.1788 -2.3292 -0.6915 6 1 0.2660 -2.3914 -0.2660 7 1 1.6448 -3.2212 -0.6198 8 6 1.0355 -1.9638 -2.1071 9 6 0.2216 -3.0147 -2.8172 10 6 0.8540 -4.0962 -3.4044 11 6 0.1133 -5.0637 -4.0517 12 6 -1.2737 -4.9445 -4.1229 13 8 -3.5343 -5.9140 -4.9353 14 8 -1.4756 -7.1522 -5.4628 15 6 -1.9051 -3.8501 -3.5341 16 6 -1.1550 -2.8916 -2.8840 17 6 2.2238 -1.7395 1.4217 18 6 1.2182 -2.3534 2.1447 19 6 1.4502 -2.7566 3.4464 20 6 2.6842 -2.5358 4.0289 21 6 2.9352 -2.9698 5.4501 22 9 2.5990 -1.9285 6.3219 23 9 2.1520 -4.0921 5.7401 24 9 4.2876 -3.2915 5.6074 25 6 3.6882 -1.9171 3.3076 26 6 3.4580 -1.5190 2.0040 27 1 2.9252 -1.1750 -0.5132 28 1 2.0217 -1.8965 -2.5666 29 1 0.5322 -1.0001 -2.1844 30 1 1.9291 -4.1853 -3.3524 31 1 0.6076 -5.9094 -4.5064 32 1 -3.9690 -6.6349 -5.4113 33 1 -2.0797 -7.7717 -5.8947 34 1 -2.9795 -3.7530 -3.5859 35 1 -1.6432 -2.0436 -2.4272 36 1 0.2527 -2.5220 1.6910 37 1 0.6659 -3.2401 4.0098 38 1 4.6525 -1.7449 3.7625 39 1 4.2424 -1.0358 1.4405 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018426314.mol2 40 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 00:07:41 Heat of formation + Delta-G solvation = -57.226924 kcal Electronic energy + Delta-G solvation = -30934.582387 eV Core-core repulsion = 25744.280801 eV Total energy + Delta-G solvation = -5190.301586 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 1.09 seconds Orbital eigenvalues (eV) -51.25399 -48.77036 -48.73795 -42.67432 -41.03264 -39.90032 -38.70466 -35.22276 -34.49203 -33.22100 -32.95476 -32.66896 -32.60053 -32.24849 -29.25888 -27.02698 -26.19124 -24.44845 -24.13973 -23.13932 -22.61144 -21.15440 -19.73548 -19.61169 -19.56741 -19.39689 -18.93899 -17.73192 -17.10823 -16.99505 -16.54433 -16.44433 -16.23876 -15.89777 -15.85469 -15.71903 -15.60920 -15.45463 -15.37995 -15.31581 -15.17894 -15.00448 -14.97993 -14.88519 -14.75041 -14.55273 -14.41514 -14.01314 -13.69414 -13.52772 -13.43011 -12.68767 -12.55509 -12.34155 -11.39507 -11.28679 -10.95149 -10.79659 -10.76564 -10.59692 -10.42718 -10.28512 -10.20632 -9.72224 -6.66487 -2.91659 -0.97649 -0.43727 -0.42407 0.12294 0.97001 1.56413 1.82725 2.14665 2.44569 2.62192 2.66176 2.71941 2.91190 2.96580 3.05965 3.13972 3.24374 3.31033 3.35121 3.50495 3.63844 3.73072 3.80931 3.92250 4.02722 4.19114 4.21282 4.26957 4.31087 4.44449 4.48727 4.49961 4.54147 4.63905 4.80024 4.82993 4.92608 5.00010 5.05057 5.12785 5.55504 6.29901 6.48126 7.84233 7.97543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.482 3.518 3 O -0.703 6.703 4 C 0.036 3.964 5 N -0.474 5.474 6 H 0.434 0.566 7 H 0.449 0.551 8 C 0.051 3.949 9 C -0.105 4.105 10 C -0.005 4.005 11 C -0.109 4.109 12 C 0.334 3.666 13 O -0.751 6.751 14 O -0.739 6.739 15 C -0.116 4.116 16 C -0.025 4.025 17 C -0.078 4.078 18 C -0.113 4.113 19 C -0.073 4.073 20 C -0.184 4.184 21 C 0.503 3.497 22 F -0.187 7.187 23 F -0.179 7.179 24 F -0.179 7.179 25 C -0.075 4.075 26 C -0.090 4.090 27 H 0.186 0.814 28 H 0.193 0.807 29 H 0.129 0.871 30 H 0.238 0.762 31 H 0.181 0.819 32 H 0.333 0.667 33 H 0.335 0.665 34 H 0.167 0.833 35 H 0.198 0.802 36 H 0.165 0.835 37 H 0.150 0.850 38 H 0.148 0.852 39 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.854 -5.845 -2.367 10.870 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 0.317 3.683 3 O -0.617 6.617 4 C -0.071 4.071 5 N 0.029 4.971 6 H 0.269 0.731 7 H 0.286 0.714 8 C -0.070 4.070 9 C -0.105 4.105 10 C -0.022 4.022 11 C -0.126 4.126 12 C 0.328 3.672 13 O -0.583 6.583 14 O -0.571 6.571 15 C -0.134 4.134 16 C -0.042 4.042 17 C -0.079 4.079 18 C -0.131 4.131 19 C -0.091 4.091 20 C -0.185 4.185 21 C 0.449 3.551 22 F -0.168 7.168 23 F -0.160 7.160 24 F -0.161 7.161 25 C -0.093 4.093 26 C -0.108 4.108 27 H 0.203 0.797 28 H 0.211 0.789 29 H 0.147 0.853 30 H 0.255 0.745 31 H 0.198 0.802 32 H 0.168 0.832 33 H 0.170 0.830 34 H 0.185 0.815 35 H 0.215 0.785 36 H 0.182 0.818 37 H 0.168 0.832 38 H 0.166 0.834 39 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges 9.614 -4.126 -1.726 10.603 hybrid contribution -2.045 -2.234 -0.483 3.067 sum 7.569 -6.360 -2.209 10.130 Atomic orbital electron populations 1.90833 1.17810 1.89879 1.62495 1.18507 0.86275 0.86741 0.76820 1.90908 1.74200 1.35159 1.61466 1.23205 1.00953 0.90672 0.92264 1.43851 1.20620 1.17802 1.14830 0.73071 0.71383 1.22551 1.08090 0.99103 0.77271 1.20138 0.93148 0.96246 1.01007 1.21906 1.02727 0.86791 0.90759 1.22152 0.86555 1.03491 1.00389 1.29106 0.77990 0.68554 0.91571 1.93387 1.39578 1.45773 1.79536 1.93361 1.33006 1.49851 1.80867 1.21919 1.05729 0.89062 0.96677 1.21704 0.92848 0.95670 0.94024 1.19628 0.94784 0.98704 0.94747 1.21229 0.99341 0.98419 0.94072 1.21140 0.95073 0.97009 0.95839 1.20165 0.98778 1.07559 0.92035 1.18547 0.73945 0.74783 0.87784 1.93237 1.92220 1.58672 1.72693 1.93197 1.74753 1.53374 1.94689 1.93199 1.33595 1.92823 1.96449 1.21201 0.99003 0.94526 0.94612 1.21258 0.97410 0.97512 0.94606 0.79713 0.78923 0.85274 0.74549 0.80155 0.83177 0.82964 0.81532 0.78502 0.81780 0.83213 0.83418 0.81913 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -7.29 16.46 19.04 0.31 -6.98 16 2 C 0.48 2.46 6.08 71.24 0.43 2.89 16 3 O -0.70 -14.36 18.00 19.04 0.34 -14.02 16 4 C 0.04 -0.63 2.52 43.42 0.11 -0.52 16 5 N -0.47 15.30 1.28 -503.35 -0.64 14.65 16 6 H 0.43 -13.54 6.48 -89.69 -0.58 -14.12 16 7 H 0.45 -19.55 8.59 -89.69 -0.77 -20.32 16 8 C 0.05 -1.68 5.21 85.56 0.45 -1.23 16 9 C -0.10 3.24 5.36 -19.80 -0.11 3.13 16 10 C 0.00 0.15 9.68 22.24 0.22 0.37 16 11 C -0.11 1.97 9.75 22.49 0.22 2.19 16 12 C 0.33 -2.33 9.80 22.82 0.22 -2.11 16 13 O -0.75 -13.54 17.25 -127.47 -2.20 -15.74 16 14 O -0.74 -11.79 17.25 -127.47 -2.20 -13.99 16 15 C -0.12 1.55 9.75 22.49 0.22 1.77 16 16 C -0.02 0.59 9.68 22.24 0.22 0.80 16 17 C -0.08 1.04 4.83 -19.86 -0.10 0.95 16 18 C -0.11 1.50 9.30 22.27 0.21 1.71 16 19 C -0.07 0.60 9.40 22.27 0.21 0.81 16 20 C -0.18 0.82 5.45 -19.86 -0.11 0.72 16 21 C 0.50 -0.15 3.36 71.24 0.24 0.09 16 22 F -0.19 -0.73 17.30 44.97 0.78 0.05 16 23 F -0.18 -0.03 16.46 44.97 0.74 0.71 16 24 F -0.18 -0.11 16.46 44.97 0.74 0.63 16 25 C -0.08 0.51 9.40 22.27 0.21 0.72 16 26 C -0.09 0.95 9.67 22.27 0.22 1.17 16 27 H 0.19 -4.48 7.95 -2.39 -0.02 -4.50 16 28 H 0.19 -7.86 8.05 -2.39 -0.02 -7.88 16 29 H 0.13 -3.08 6.67 -2.39 -0.02 -3.10 16 30 H 0.24 -10.06 8.06 -2.91 -0.02 -10.08 16 31 H 0.18 -2.85 7.77 -2.91 -0.02 -2.87 16 32 H 0.33 5.09 8.90 -74.05 -0.66 4.43 16 33 H 0.34 4.59 8.90 -74.05 -0.66 3.93 16 34 H 0.17 -1.44 7.77 -2.91 -0.02 -1.46 16 35 H 0.20 -5.06 8.06 -2.91 -0.02 -5.08 16 36 H 0.16 -3.27 6.75 -2.91 -0.02 -3.29 16 37 H 0.15 -1.49 7.60 -2.91 -0.02 -1.51 16 38 H 0.15 -1.20 7.60 -2.91 -0.02 -1.22 16 39 H 0.16 -2.32 8.04 -2.91 -0.02 -2.34 16 Total: 0.00 -88.47 356.93 -2.18 -90.65 By element: Atomic # 1 Polarization: -66.51 SS G_CDS: -2.90 Total: -69.41 kcal Atomic # 6 Polarization: 10.60 SS G_CDS: 2.85 Total: 13.45 kcal Atomic # 7 Polarization: 15.30 SS G_CDS: -0.64 Total: 14.65 kcal Atomic # 8 Polarization: -46.99 SS G_CDS: -3.74 Total: -50.73 kcal Atomic # 9 Polarization: -0.87 SS G_CDS: 2.26 Total: 1.39 kcal Total: -88.47 -2.18 -90.65 kcal The number of atoms in the molecule is 39 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. REAL300018426314.mol2 40 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 33.418 kcal (2) G-P(sol) polarization free energy of solvation -88.466 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -55.047 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.180 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.645 kcal (6) G-S(sol) free energy of system = (1) + (5) -57.227 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds