Wall clock time and date at job start Thu Jan 16 2020 23:51:20 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 C 2 2 C 1.53002 * 1 3 3 C 1.53002 * 109.47461 * 2 1 4 4 C 1.50697 * 109.47383 * 64.99069 * 3 2 1 5 5 C 1.38294 * 119.92091 * 90.00315 * 4 3 2 6 6 C 1.38100 * 120.07339 * 180.02562 * 5 4 3 7 7 C 1.38913 * 119.92662 * 359.97438 * 6 5 4 8 8 N 1.39669 * 120.07867 * 179.97438 * 7 6 5 9 9 C 1.46500 * 120.00612 * 180.02562 * 8 7 6 10 10 C 1.50696 * 109.47293 * 179.97438 * 9 8 7 11 11 C 1.38372 * 119.87624 * 89.99908 * 10 9 8 12 12 C 1.37974 * 120.12217 * 179.97438 * 11 10 9 13 13 C 1.39386 * 119.87591 * 0.02562 * 12 11 10 14 Xx 1.57007 * 120.11998 * 179.97438 * 13 12 11 15 14 O 1.41999 * 120.00120 * 0.02562 * 14 13 12 16 15 O 1.42000 * 119.99657 * 179.97438 * 14 13 12 17 16 C 1.39393 * 119.76082 * 0.25305 * 13 12 11 18 17 C 1.37971 * 119.86936 * 359.51307 * 17 13 12 19 18 C 1.38912 * 119.84863 * 0.26171 * 7 6 5 20 19 C 1.38101 * 119.92569 * 359.48307 * 19 7 6 21 20 C 1.50693 * 109.47451 * 239.99080 * 2 1 3 22 21 O 1.21926 * 119.99860 * 120.00338 * 21 2 1 23 22 O 1.21925 * 120.00498 * 300.00993 * 21 2 1 24 23 H 1.08997 * 109.47332 * 180.02562 * 1 2 3 25 24 H 1.08994 * 109.47306 * 300.00696 * 1 2 3 26 25 H 1.09001 * 109.46556 * 60.00360 * 1 2 3 27 26 H 1.09001 * 109.46556 * 119.99640 * 2 1 3 28 27 H 1.09008 * 109.46541 * 304.99644 * 3 2 1 29 28 H 1.08997 * 109.47289 * 185.00107 * 3 2 1 30 29 H 1.08001 * 119.96159 * 359.97438 * 5 4 3 31 30 H 1.07998 * 120.03752 * 179.97438 * 6 5 4 32 31 H 0.97004 * 119.99793 * 359.97438 * 8 7 6 33 32 H 1.09000 * 109.46925 * 59.99941 * 9 8 7 34 33 H 1.08999 * 109.46641 * 300.00449 * 9 8 7 35 34 H 1.08005 * 119.93680 * 359.97438 * 11 10 9 36 35 H 1.08002 * 120.06104 * 179.97438 * 12 11 10 37 36 H 0.96692 * 114.00189 * 180.02562 * 15 14 13 38 37 H 0.96708 * 113.99780 * 179.97438 * 16 14 13 39 38 H 1.07997 * 120.06280 * 179.74775 * 17 13 12 40 39 H 1.08011 * 119.93633 * 180.23315 * 18 17 13 41 40 H 1.08005 * 120.03526 * 179.72358 * 19 7 6 42 41 H 1.08005 * 119.96646 * 180.25481 * 20 19 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.6413 2.1164 1.2876 5 6 2.4829 2.0628 2.3836 6 6 2.1203 2.6788 3.5653 7 6 0.9090 3.3532 3.6520 8 7 0.5389 3.9769 4.8456 9 6 -0.7391 4.6873 4.9354 10 6 -0.8966 5.2651 6.3183 11 6 -0.4323 6.5401 6.5896 12 6 -0.5743 7.0743 7.8537 13 6 -1.1864 6.3269 8.8586 14 8 -0.8753 8.2373 10.5805 15 8 -1.9749 6.1655 11.3209 16 6 -1.6471 5.0409 8.5813 17 6 -1.5041 4.5185 7.3123 18 6 0.0639 3.4009 2.5505 19 6 0.4350 2.7873 1.3703 20 6 2.0324 -0.7106 -1.2303 21 8 2.7335 -0.1181 -2.0329 22 8 1.7378 -1.8778 -1.4232 23 1 -0.3634 -1.0276 0.0005 24 1 -0.3633 0.5139 0.8899 25 1 -0.3632 0.5138 -0.8901 26 1 1.8933 -0.5138 0.8901 27 1 1.6055 1.9815 -0.8419 28 1 3.1264 1.4438 -0.0896 29 1 3.4243 1.5379 2.3157 30 1 2.7778 2.6362 4.4210 31 1 1.1279 3.9391 5.6155 32 1 -1.5555 3.9928 4.7371 33 1 -0.7600 5.4919 4.2004 34 1 0.0422 7.1180 5.8103 35 1 -0.2111 8.0693 8.0645 36 1 -1.0206 8.5207 11.4934 37 1 -2.0298 6.6193 12.1731 38 1 -2.1184 4.4560 9.3572 39 1 -1.8641 3.5236 7.0953 40 1 -0.8806 3.9207 2.6160 41 1 -0.2198 2.8275 0.5123 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018336322.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:51:20 Heat of formation + Delta-G solvation = 25.426927 kcal Electronic energy + Delta-G solvation = -24409.852661 eV Core-core repulsion = 20489.615262 eV Total energy + Delta-G solvation = -3920.237399 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 3.48 seconds Orbital eigenvalues (eV) -40.68222 -39.42833 -37.41040 -36.15657 -33.56779 -32.42815 -32.37535 -32.10657 -31.82633 -31.77422 -30.74322 -29.00776 -26.48814 -25.09294 -23.85899 -22.84752 -22.19094 -21.72426 -20.24321 -17.86793 -17.20186 -16.92274 -16.57847 -15.91932 -15.85839 -15.14816 -14.83206 -14.82738 -14.47766 -14.38566 -14.21334 -14.08056 -13.96987 -13.70544 -13.37006 -13.21651 -12.98653 -12.58539 -12.55726 -12.25432 -12.04463 -11.48358 -11.24716 -10.78695 -10.74075 -10.53609 -10.43464 -10.36105 -10.32980 -10.17395 -9.83811 -9.63682 -9.28718 -8.71348 -7.51245 -7.40661 -7.34975 -6.81621 -5.63917 -2.41052 -0.22532 0.00751 1.63355 1.79636 2.27551 3.24987 3.40619 3.60866 3.65768 3.85219 3.96545 4.08499 4.52988 4.73372 4.82570 4.83939 4.97227 5.05349 5.10187 5.12513 5.38951 5.40468 5.44032 5.53805 5.61691 5.73319 5.85560 6.08631 6.17847 6.22170 6.29643 6.43388 6.60556 6.67598 6.72933 6.82731 6.91348 7.08801 7.13765 7.14131 7.27608 7.32292 7.33596 7.39023 7.52910 10.67555 11.06774 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.040693 B = 0.002160 C = 0.002130 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 687.919600 B =12959.262795 C =13142.375613 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.123 4.123 2 C -0.152 4.152 3 C -0.052 4.052 4 C -0.108 4.108 5 C -0.075 4.075 6 C -0.186 4.186 7 C 0.191 3.809 8 N -0.754 5.754 9 C 0.169 3.831 10 C -0.093 4.093 11 C -0.056 4.056 12 C -0.109 4.109 13 C 0.326 3.674 14 O -0.674 6.674 15 O -0.673 6.673 16 C -0.109 4.109 17 C -0.056 4.056 18 C -0.193 4.193 19 C -0.073 4.073 20 C 0.495 3.505 21 O -0.699 6.699 22 O -0.703 6.703 23 H 0.052 0.948 24 H 0.042 0.958 25 H 0.043 0.957 26 H 0.060 0.940 27 H 0.065 0.935 28 H 0.068 0.932 29 H 0.120 0.880 30 H 0.114 0.886 31 H 0.398 0.602 32 H 0.077 0.923 33 H 0.077 0.923 34 H 0.169 0.831 35 H 0.174 0.826 36 H 0.334 0.666 37 H 0.334 0.666 38 H 0.175 0.825 39 H 0.169 0.831 40 H 0.115 0.885 41 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.499 17.883 20.688 28.636 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 C -0.180 4.180 2 C -0.173 4.173 3 C -0.089 4.089 4 C -0.109 4.109 5 C -0.094 4.094 6 C -0.208 4.208 7 C 0.092 3.908 8 N -0.388 5.388 9 C 0.045 3.955 10 C -0.093 4.093 11 C -0.075 4.075 12 C -0.127 4.127 13 C 0.315 3.685 14 O -0.503 6.503 15 O -0.502 6.502 16 C -0.126 4.126 17 C -0.074 4.074 18 C -0.215 4.215 19 C -0.092 4.092 20 C 0.331 3.669 21 O -0.615 6.615 22 O -0.620 6.620 23 H 0.071 0.929 24 H 0.061 0.939 25 H 0.062 0.938 26 H 0.079 0.921 27 H 0.084 0.916 28 H 0.087 0.913 29 H 0.138 0.862 30 H 0.132 0.868 31 H 0.233 0.767 32 H 0.095 0.905 33 H 0.095 0.905 34 H 0.186 0.814 35 H 0.192 0.808 36 H 0.169 0.831 37 H 0.169 0.831 38 H 0.192 0.808 39 H 0.187 0.813 40 H 0.133 0.867 41 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges -8.391 17.197 18.928 26.915 hybrid contribution -0.196 1.063 2.935 3.128 sum -8.587 18.260 21.864 29.752 Atomic orbital electron populations 1.21535 0.95731 1.01113 0.99626 1.22226 0.96309 0.95326 1.03462 1.20311 1.01319 0.95181 0.92089 1.20163 0.94754 0.99046 0.96981 1.20870 0.99271 0.97345 0.91895 1.20489 0.96717 1.04643 0.98992 1.17598 0.93671 0.93660 0.85913 1.44369 1.20828 1.60946 1.12635 1.20117 0.88182 0.96550 0.90643 1.20512 0.97392 0.94287 0.97118 1.21264 0.98476 0.95071 0.92640 1.21708 0.99137 1.04056 0.87766 1.28697 1.02058 0.87429 0.50268 1.93484 1.85816 1.42687 1.28363 1.93487 1.85992 1.40768 1.29977 1.21716 1.00897 0.92323 0.97697 1.21276 0.97934 1.00837 0.87370 1.20532 1.00364 1.07353 0.93233 1.20872 0.95809 0.95587 0.96897 1.18222 0.79500 0.85315 0.83905 1.90598 1.47668 1.72536 1.50727 1.90606 1.68195 1.21938 1.81243 0.92924 0.93941 0.93834 0.92148 0.91649 0.91297 0.86165 0.86754 0.76735 0.90468 0.90483 0.81361 0.80834 0.83126 0.83106 0.80816 0.81325 0.86710 0.86215 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 C -0.12 -2.68 8.67 37.16 0.32 -2.36 16 2 C -0.15 -3.84 2.79 -91.77 -0.26 -4.09 16 3 C -0.05 -1.11 4.18 -27.88 -0.12 -1.23 16 4 C -0.11 -1.83 4.72 -104.59 -0.49 -2.32 16 5 C -0.08 -1.13 9.69 -39.61 -0.38 -1.52 16 6 C -0.19 -2.26 9.90 -39.38 -0.39 -2.65 16 7 C 0.19 2.02 6.65 -83.79 -0.56 1.46 16 8 N -0.75 -4.90 5.72 -59.81 -0.34 -5.24 16 9 C 0.17 0.66 5.03 -5.20 -0.03 0.63 16 10 C -0.09 -0.24 5.25 -104.53 -0.55 -0.79 16 11 C -0.06 -0.13 9.68 -39.63 -0.38 -0.52 16 12 C -0.11 -0.50 9.75 -39.25 -0.38 -0.88 16 13 C 0.33 2.39 9.80 -38.72 -0.38 2.01 16 14 O -0.67 -9.62 17.25 -57.73 -1.00 -10.61 16 15 O -0.67 -9.63 17.25 -57.73 -1.00 -10.63 16 16 C -0.11 -0.51 9.75 -39.25 -0.38 -0.90 16 17 C -0.06 -0.14 9.68 -39.63 -0.38 -0.53 16 18 C -0.19 -2.22 9.31 -39.38 -0.37 -2.59 16 19 C -0.07 -1.06 7.95 -39.61 -0.31 -1.38 16 20 C 0.49 16.41 7.39 36.00 0.27 16.68 16 21 O -0.70 -24.92 16.82 -20.23 -0.34 -25.26 16 22 O -0.70 -25.70 17.83 -20.23 -0.36 -26.06 16 23 H 0.05 1.20 8.09 -51.93 -0.42 0.78 16 24 H 0.04 0.77 6.27 -51.93 -0.33 0.45 16 25 H 0.04 0.93 8.14 -51.93 -0.42 0.51 16 26 H 0.06 1.48 8.14 -51.93 -0.42 1.06 16 27 H 0.06 1.44 8.08 -51.92 -0.42 1.02 16 28 H 0.07 1.56 7.90 -51.93 -0.41 1.15 16 29 H 0.12 1.77 8.06 -52.49 -0.42 1.35 16 30 H 0.11 1.14 8.06 -52.49 -0.42 0.71 16 31 H 0.40 2.14 8.48 -40.82 -0.35 1.80 16 32 H 0.08 0.29 7.88 -51.93 -0.41 -0.12 16 33 H 0.08 0.27 7.90 -51.93 -0.41 -0.14 16 34 H 0.17 0.07 8.06 -52.48 -0.42 -0.35 16 35 H 0.17 0.81 7.77 -52.49 -0.41 0.40 16 36 H 0.33 3.87 8.90 45.56 0.41 4.28 16 37 H 0.33 3.88 8.90 45.56 0.41 4.29 16 38 H 0.17 0.84 7.77 -52.49 -0.41 0.43 16 39 H 0.17 0.12 8.06 -52.48 -0.42 -0.30 16 40 H 0.11 1.02 6.73 -52.48 -0.35 0.67 16 41 H 0.12 1.68 8.04 -52.48 -0.42 1.26 16 LS Contribution 356.30 15.07 5.37 5.37 Total: -1.00 -45.67 356.30 -8.50 -54.17 By element: Atomic # 1 Polarization: 25.29 SS G_CDS: -6.06 Total: 19.23 kcal Atomic # 6 Polarization: 3.81 SS G_CDS: -4.78 Total: -0.97 kcal Atomic # 7 Polarization: -4.90 SS G_CDS: -0.34 Total: -5.24 kcal Atomic # 8 Polarization: -69.87 SS G_CDS: -2.69 Total: -72.56 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -45.67 -8.50 -54.17 kcal The number of atoms in the molecule is 41 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. REAL300018336322.mol2 42 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 79.594 kcal (2) G-P(sol) polarization free energy of solvation -45.666 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.928 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.501 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.167 kcal (6) G-S(sol) free energy of system = (1) + (5) 25.427 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.48 seconds