Wall clock time and date at job start Wed Jan 15 2020 14:09:39 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 1.53000 * 1 3 3 C 1.52993 * 109.47271 * 2 1 4 4 N 1.46500 * 109.47334 * 184.99700 * 3 2 1 5 5 C 1.34782 * 120.00050 * 180.02562 * 4 3 2 6 6 O 1.21546 * 119.99956 * 359.97438 * 5 4 3 7 7 C 1.47858 * 120.00022 * 180.02562 * 5 4 3 8 8 C 1.39721 * 120.12621 * 359.97438 * 7 5 4 9 9 C 1.38061 * 120.23490 * 179.97438 * 8 7 5 10 10 C 1.38145 * 120.26549 * 0.02562 * 9 8 7 11 11 C 1.39606 * 119.89523 * 359.97438 * 10 9 8 12 12 C 1.38840 * 120.25366 * 359.74335 * 11 10 9 13 Xx 1.57047 * 106.89979 * 179.97438 * 11 10 9 14 13 O 1.42000 * 126.47902 * 180.02562 * 13 11 10 15 14 O 1.42092 * 107.04859 * 0.02562 * 13 11 10 16 15 C 1.42634 * 108.82016 * 359.97438 * 15 13 11 17 16 N 1.46502 * 109.47165 * 240.00210 * 2 1 3 18 17 C 1.46502 * 120.00190 * 60.00190 * 17 2 1 19 18 C 1.34775 * 120.00064 * 239.72464 * 17 2 1 20 19 O 1.21597 * 120.00048 * 5.41054 * 19 17 2 21 20 C 1.47515 * 120.00315 * 185.41038 * 19 17 2 22 21 N 1.31167 * 122.57557 * 5.64801 * 21 19 17 23 22 S 1.56195 * 108.93335 * 179.88827 * 22 21 19 24 23 N 1.69336 * 97.39942 * 0.32834 * 23 22 21 25 24 C 1.30917 * 106.29941 * 359.80861 * 24 23 22 26 25 O 1.35792 * 123.74053 * 179.97438 * 25 24 23 27 26 H 1.09007 * 109.46868 * 179.97438 * 1 2 3 28 27 H 1.08999 * 109.47193 * 299.99665 * 1 2 3 29 28 H 1.09006 * 109.46917 * 59.99917 * 1 2 3 30 29 H 1.09001 * 109.47091 * 120.00529 * 2 1 3 31 30 H 1.08995 * 109.47691 * 304.99985 * 3 2 1 32 31 H 1.09007 * 109.47147 * 64.99911 * 3 2 1 33 32 H 0.96999 * 119.99794 * 0.02562 * 4 3 2 34 33 H 1.08008 * 119.88360 * 359.95848 * 8 7 5 35 34 H 1.08001 * 119.87051 * 180.02562 * 9 8 7 36 35 H 1.08005 * 120.19776 * 180.27825 * 12 11 10 37 36 H 0.96701 * 114.00714 * 179.97438 * 14 13 11 38 37 H 1.09001 * 109.50243 * 240.01489 * 16 15 13 39 38 H 1.09000 * 109.46357 * 119.97175 * 16 15 13 40 39 H 1.08997 * 109.46837 * 95.31577 * 18 17 2 41 40 H 1.09002 * 109.46847 * 215.32240 * 18 17 2 42 41 H 1.09010 * 109.46613 * 335.31661 * 18 17 2 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 2.0400 1.4424 0.0000 4 7 3.5001 1.4442 -0.1203 5 6 4.1731 2.6117 -0.1412 6 8 3.5687 3.6632 -0.0608 7 6 5.6467 2.6135 -0.2632 8 6 6.3441 1.4064 -0.3564 9 6 7.7199 1.4055 -0.4710 10 6 8.4175 2.5977 -0.4937 11 6 7.7290 3.8086 -0.4011 12 6 6.3450 3.8197 -0.2916 13 8 8.5575 6.3479 -0.3938 14 8 10.0737 4.3228 -0.5798 15 6 9.8864 2.9090 -0.6060 16 7 2.0183 -0.6906 -1.1962 17 6 1.6645 -0.1900 -2.5268 18 6 2.7978 -1.7831 -1.0726 19 8 3.0150 -2.2537 0.0274 20 6 3.3873 -2.4081 -2.2717 21 7 3.2765 -1.8832 -3.4686 22 16 4.0165 -2.7995 -4.4945 23 7 4.5347 -3.9809 -3.3974 24 6 4.1002 -3.6055 -2.2209 25 8 4.3190 -4.3050 -1.0777 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 1.8933 -0.5139 0.8899 30 1 1.6055 1.9815 -0.8417 31 1 1.7516 1.9298 0.9314 32 1 3.9824 0.6051 -0.1849 33 1 5.8050 0.4707 -0.3386 34 1 8.2531 0.4690 -0.5430 35 1 5.8129 4.7572 -0.2245 36 1 9.3557 6.8915 -0.4432 37 1 10.4195 2.4558 0.2298 38 1 10.2724 2.5088 -1.5435 39 1 2.4622 0.4542 -2.8966 40 1 1.5313 -1.0308 -3.2077 41 1 0.7366 0.3789 -2.4660 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032420954.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:09:39 Heat of formation + Delta-G solvation = 79.018226 kcal Electronic energy + Delta-G solvation = -32517.116506 eV Core-core repulsion = 27761.405422 eV Total energy + Delta-G solvation = -4755.711084 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 6.85 seconds Orbital eigenvalues (eV) -40.93897 -40.10949 -39.10640 -38.03237 -36.38218 -35.21800 -34.48180 -32.97215 -32.18447 -31.93971 -31.68491 -30.89979 -30.08004 -27.33492 -26.79965 -25.82560 -25.41702 -23.04009 -22.75483 -21.93796 -20.51028 -19.82088 -18.69920 -18.17126 -18.03666 -16.86618 -16.55354 -16.22855 -15.99865 -15.56287 -15.47165 -15.34519 -15.03140 -14.89644 -14.69191 -14.37142 -14.00421 -13.81508 -13.63599 -13.43914 -13.30622 -13.12220 -13.00435 -12.81735 -12.56875 -12.36839 -12.24001 -12.08161 -11.97525 -11.46106 -11.07885 -10.61165 -10.61029 -10.48670 -10.40496 -10.11885 -9.97332 -9.48265 -9.39907 -9.24627 -9.19836 -8.97557 -8.69559 -8.51634 -7.74435 -6.50852 -5.85274 -2.16227 -0.09423 0.30937 1.29587 2.16703 2.43604 2.65783 3.02356 3.05263 3.25788 3.27956 3.71828 3.79888 4.10436 4.19090 4.20762 4.33310 4.45787 4.64086 4.87020 5.05008 5.07432 5.22053 5.26807 5.29367 5.30173 5.30438 5.35192 5.38912 5.43904 5.48638 5.58003 5.68839 5.77343 5.82512 5.90737 5.94169 6.09475 6.18610 6.29448 6.42933 6.77353 7.07304 7.25166 7.52069 7.74979 8.21896 8.61198 9.12539 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009382 B = 0.003325 C = 0.002733 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2983.707899 B = 8418.532662 C =10241.692431 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.123 3.877 3 C 0.112 3.888 4 N -0.710 5.710 5 C 0.566 3.434 6 O -0.528 6.528 7 C -0.099 4.099 8 C -0.065 4.065 9 C -0.098 4.098 10 C -0.052 4.052 11 C 0.247 3.753 12 C -0.069 4.069 13 O -0.580 6.580 14 O -0.457 6.457 15 C 0.088 3.912 16 N -0.612 5.612 17 C 0.092 3.908 18 C 0.600 3.400 19 O -0.502 6.502 20 C -0.050 4.050 21 N -0.489 5.489 22 S 0.408 5.592 23 N -0.590 5.590 24 C 0.381 3.619 25 O -0.639 6.639 26 H 0.068 0.932 27 H 0.070 0.930 28 H 0.062 0.938 29 H 0.110 0.890 30 H 0.077 0.923 31 H 0.084 0.916 32 H 0.406 0.594 33 H 0.155 0.845 34 H 0.172 0.828 35 H 0.177 0.823 36 H 0.349 0.651 37 H 0.074 0.926 38 H 0.075 0.925 39 H 0.053 0.947 40 H 0.090 0.910 41 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.497 10.025 0.034 10.617 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 -0.215 4.215 2 C 0.019 3.981 3 C -0.012 4.012 4 N -0.362 5.362 5 C 0.351 3.649 6 O -0.405 6.405 7 C -0.102 4.102 8 C -0.083 4.083 9 C -0.116 4.116 10 C -0.054 4.054 11 C 0.232 3.768 12 C -0.088 4.088 13 O -0.411 6.411 14 O -0.396 6.396 15 C 0.006 3.994 16 N -0.349 5.349 17 C -0.052 4.052 18 C 0.384 3.616 19 O -0.374 6.374 20 C -0.240 4.240 21 N -0.336 5.336 22 S 0.447 5.553 23 N -0.467 5.467 24 C 0.164 3.836 25 O -0.547 6.547 26 H 0.087 0.913 27 H 0.089 0.911 28 H 0.081 0.919 29 H 0.128 0.872 30 H 0.095 0.905 31 H 0.102 0.898 32 H 0.242 0.758 33 H 0.172 0.828 34 H 0.189 0.811 35 H 0.194 0.806 36 H 0.184 0.816 37 H 0.091 0.909 38 H 0.092 0.908 39 H 0.072 0.928 40 H 0.108 0.892 41 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -3.922 10.169 -0.680 10.920 hybrid contribution 0.623 0.447 1.247 1.464 sum -3.299 10.615 0.567 11.131 Atomic orbital electron populations 1.22052 0.93541 1.03334 1.02591 1.21303 0.95201 0.91088 0.90505 1.21887 0.78863 0.97257 1.03190 1.45793 1.08421 1.08381 1.73626 1.17700 0.85661 0.84246 0.77260 1.90824 1.69149 1.30925 1.49616 1.19751 0.93924 0.90181 1.06346 1.21755 0.94286 0.98336 0.93924 1.21093 0.93684 0.96856 0.99990 1.23600 0.97099 0.87901 0.96763 1.30531 0.82567 0.57615 1.06128 1.21489 0.89911 1.00620 0.96738 1.93525 1.25276 1.22829 1.99476 1.94961 1.35318 1.12701 1.96620 1.20683 0.87291 0.90227 1.01189 1.47828 1.51497 1.28716 1.06876 1.21917 0.99240 1.00753 0.83255 1.17219 0.77973 0.79057 0.87357 1.90829 1.59549 1.61073 1.25934 1.22881 1.09846 1.00407 0.90847 1.72650 1.21041 1.32904 1.07042 1.81706 1.40742 1.09280 1.23566 1.77561 1.39113 1.25183 1.04824 1.20868 0.85021 0.87284 0.90468 1.93959 1.72060 1.62597 1.26067 0.91286 0.91092 0.91857 0.87180 0.90481 0.89795 0.75762 0.82786 0.81082 0.80584 0.81557 0.90884 0.90772 0.92815 0.89194 0.92283 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 85. 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 -0.16 -1.42 9.18 37.16 0.34 -1.08 16 2 C 0.12 1.41 2.79 -67.93 -0.19 1.22 16 3 C 0.11 1.15 4.97 -4.05 -0.02 1.13 16 4 N -0.71 -8.04 5.34 -61.25 -0.33 -8.36 16 5 C 0.57 6.86 7.77 -12.32 -0.10 6.76 16 6 O -0.53 -7.73 16.35 5.33 0.09 -7.64 16 7 C -0.10 -1.06 5.87 -104.97 -0.62 -1.67 16 8 C -0.06 -0.61 9.54 -39.09 -0.37 -0.98 16 9 C -0.10 -0.85 10.02 -39.68 -0.40 -1.24 16 10 C -0.05 -0.55 6.31 -104.21 -0.66 -1.21 16 11 C 0.25 3.10 10.26 -38.85 -0.40 2.70 16 12 C -0.07 -0.78 9.64 -38.92 -0.38 -1.16 16 13 O -0.58 -10.10 18.54 -56.57 -1.05 -11.15 16 14 O -0.46 -7.69 15.05 -56.57 -0.85 -8.54 16 15 C 0.09 1.03 7.74 35.94 0.28 1.31 16 16 N -0.61 -8.88 2.25 -175.16 -0.39 -9.28 16 17 C 0.09 1.16 8.32 59.85 0.50 1.66 16 18 C 0.60 12.05 7.34 -12.48 -0.09 11.96 16 19 O -0.50 -11.76 15.08 -12.84 -0.19 -11.95 16 20 C -0.05 -1.11 6.46 -83.92 -0.54 -1.65 16 21 N -0.49 -9.33 7.63 24.01 0.18 -9.14 16 22 S 0.41 7.78 24.20 -107.50 -2.60 5.18 16 23 N -0.59 -15.06 12.18 28.49 0.35 -14.71 16 24 C 0.38 10.48 8.18 -17.49 -0.14 10.34 16 25 O -0.64 -20.88 17.66 -37.21 -0.66 -21.54 16 26 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 27 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 28 H 0.06 0.51 6.67 -51.93 -0.35 0.16 16 29 H 0.11 1.44 6.91 -51.93 -0.36 1.08 16 30 H 0.08 0.77 7.84 -51.93 -0.41 0.37 16 31 H 0.08 0.78 8.14 -51.92 -0.42 0.36 16 32 H 0.41 4.80 5.88 -40.82 -0.24 4.56 16 33 H 0.15 1.41 6.39 -52.48 -0.34 1.07 16 34 H 0.17 1.07 8.06 -52.49 -0.42 0.65 16 35 H 0.18 2.00 7.65 -52.48 -0.40 1.60 16 36 H 0.35 4.91 9.30 45.56 0.42 5.34 16 37 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 38 H 0.07 0.76 8.14 -51.93 -0.42 0.33 16 39 H 0.05 0.69 8.07 -51.93 -0.42 0.27 16 40 H 0.09 1.31 5.83 -51.93 -0.30 1.01 16 41 H 0.06 0.58 6.44 -51.92 -0.33 0.24 16 LS Contribution 368.42 15.07 5.55 5.55 Total: -1.00 -37.83 368.42 -7.95 -45.78 By element: Atomic # 1 Polarization: 22.99 SS G_CDS: -5.26 Total: 17.73 kcal Atomic # 6 Polarization: 30.87 SS G_CDS: -2.78 Total: 28.09 kcal Atomic # 7 Polarization: -41.30 SS G_CDS: -0.19 Total: -41.50 kcal Atomic # 8 Polarization: -58.17 SS G_CDS: -2.66 Total: -60.83 kcal Atomic # 16 Polarization: 7.78 SS G_CDS: -2.60 Total: 5.18 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -37.83 -7.95 -45.78 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. REAL300032420954.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 124.794 kcal (2) G-P(sol) polarization free energy of solvation -37.830 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 86.965 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.946 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.776 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.018 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.86 seconds