Wall clock time and date at job start Wed Jan 15 2020 14:19:18 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 O 2 2 C 1.21284 * 1 3 3 C 1.50696 * 120.00109 * 2 1 4 4 C 1.53002 * 109.47303 * 0.02562 * 3 2 1 5 5 O 1.42661 * 109.49795 * 294.22176 * 4 3 2 6 Xx 1.42019 * 108.83333 * 239.99940 * 5 4 3 7 6 O 1.42002 * 126.49216 * 180.02562 * 6 5 4 8 7 C 1.57025 * 107.03228 * 0.03819 * 6 5 4 9 8 C 1.39088 * 132.97611 * 179.97438 * 8 6 5 10 9 C 1.38062 * 119.71581 * 180.02562 * 9 8 6 11 10 C 1.38403 * 120.05359 * 359.97438 * 10 9 8 12 11 C 1.38365 * 120.38227 * 359.97438 * 11 10 9 13 12 C 1.37984 * 120.07237 * 0.04214 * 12 11 10 14 13 N 1.34777 * 119.99754 * 179.97438 * 2 1 3 15 14 C 1.46506 * 119.99873 * 0.02562 * 14 2 1 16 15 C 1.53002 * 109.47035 * 179.97438 * 15 14 2 17 16 O 1.42898 * 109.46791 * 299.99784 * 16 15 14 18 17 C 1.52996 * 109.46969 * 179.97438 * 16 15 14 19 18 N 1.46501 * 109.47088 * 184.99743 * 18 16 15 20 19 C 1.34769 * 120.00504 * 180.02562 * 19 18 16 21 20 O 1.21593 * 119.99682 * 0.02562 * 20 19 18 22 21 C 1.47508 * 120.00546 * 180.02562 * 20 19 18 23 22 N 1.31174 * 122.57664 * 359.71198 * 22 20 19 24 23 S 1.56197 * 108.93470 * 179.89060 * 23 22 20 25 24 N 1.69339 * 97.39863 * 0.32208 * 24 23 22 26 25 C 1.30917 * 106.29874 * 359.81311 * 25 24 23 27 26 O 1.35797 * 123.73842 * 179.97438 * 26 25 24 28 27 H 1.09000 * 109.46978 * 120.00132 * 3 2 1 29 28 H 1.08996 * 109.47197 * 239.99769 * 3 2 1 30 29 H 1.08997 * 109.50055 * 54.29491 * 4 3 2 31 30 H 0.96704 * 114.00043 * 0.02562 * 7 6 5 32 31 H 1.07997 * 120.14026 * 0.04036 * 9 8 6 33 32 H 1.08001 * 119.97751 * 179.97438 * 10 9 8 34 33 H 1.07998 * 119.80873 * 180.02562 * 11 10 9 35 34 H 1.08000 * 119.96206 * 180.02562 * 12 11 10 36 35 H 0.96999 * 120.00047 * 179.97438 * 14 2 1 37 36 H 1.09004 * 109.47073 * 299.99562 * 15 14 2 38 37 H 1.09000 * 109.47212 * 59.99645 * 15 14 2 39 38 H 1.09004 * 109.47059 * 59.99372 * 16 15 14 40 39 H 0.96698 * 114.00171 * 300.00199 * 17 16 15 41 40 H 1.09000 * 109.47315 * 304.99631 * 18 16 15 42 41 H 1.09003 * 109.47204 * 65.00512 * 18 16 15 43 42 H 0.97005 * 119.99489 * 0.02562 * 19 18 16 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2429 2.4717 -1.2255 6 8 -0.0694 4.1025 -3.1426 7 6 1.4432 4.5432 -0.9860 8 6 2.0095 5.8066 -1.1186 9 6 2.8457 6.2889 -0.1316 10 6 3.1176 5.5171 0.9846 11 6 2.5552 4.2602 1.1203 12 6 1.7182 3.7677 0.1400 13 7 1.8867 -1.1672 0.0005 14 6 1.1541 -2.4360 0.0005 15 6 2.1483 -3.5989 0.0005 16 8 2.9697 -3.5233 -1.1663 17 6 1.3832 -4.9239 0.0012 18 7 2.3306 -6.0348 0.1215 19 6 1.8806 -7.3050 0.1430 20 8 0.6882 -7.5289 0.0620 21 6 2.8345 -8.4235 0.2647 22 7 4.1306 -8.2404 0.3498 23 16 4.8322 -9.6308 0.4689 24 7 3.4355 -10.5861 0.4049 25 6 2.4283 -9.7572 0.2923 26 8 1.1317 -10.1525 0.2108 27 1 2.5930 1.3627 0.8900 28 1 2.5930 1.3628 -0.8899 29 1 0.2803 2.3548 0.8352 30 1 -0.6486 3.4427 -3.5480 31 1 1.7958 6.4079 -1.9899 32 1 3.2880 7.2692 -0.2304 33 1 3.7720 5.8984 1.7546 34 1 2.7717 3.6639 1.9943 35 1 2.8567 -1.1673 0.0001 36 1 0.5271 -2.4935 0.8904 37 1 0.5277 -2.4938 -0.8897 38 1 2.7750 -3.5412 0.8905 39 1 2.4776 -3.5685 -1.9974 40 1 0.6913 -4.9436 0.8433 41 1 0.8251 -5.0217 -0.9301 42 1 3.2819 -5.8561 0.1857 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032497032.mol2 43 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 14:19:18 Heat of formation + Delta-G solvation = 13.406249 kcal Electronic energy + Delta-G solvation = -32343.614270 eV Core-core repulsion = 27266.375845 eV Total energy + Delta-G solvation = -5077.238425 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 380.107 amu Computer time = 27.75 seconds Orbital eigenvalues (eV) -40.47153 -39.89946 -39.55406 -38.29565 -37.32252 -35.90720 -34.47228 -34.07614 -32.74366 -32.05822 -31.89526 -31.03154 -30.97053 -30.26490 -29.53755 -26.62604 -25.08408 -24.21854 -22.95468 -22.16696 -21.47854 -20.58366 -20.32875 -19.10961 -17.87299 -17.75757 -17.48346 -16.99617 -16.63600 -16.35424 -16.33090 -15.75964 -15.50337 -15.36418 -15.08958 -14.89840 -14.54753 -14.45146 -14.40268 -13.89166 -13.85169 -13.62343 -13.50294 -13.39869 -13.35958 -13.02719 -12.93204 -12.74990 -12.15634 -12.05572 -11.77099 -11.61654 -11.31457 -10.59828 -10.59415 -10.52683 -10.41007 -10.20770 -10.04033 -9.97865 -9.52532 -9.46355 -9.29367 -9.19826 -8.87868 -8.76796 -8.64614 -7.77893 -6.36906 -5.87049 -2.09374 0.15832 0.20722 1.36456 2.47259 2.52274 2.59180 2.84664 3.10875 3.41918 3.53849 3.64171 3.75337 4.00886 4.11004 4.18701 4.21551 4.40291 4.44037 4.49489 4.59181 4.64931 4.76586 4.81000 4.83548 4.94156 5.09032 5.20961 5.31367 5.35320 5.42473 5.49098 5.52733 5.60455 5.64347 5.72071 5.81312 5.91528 6.17353 6.32782 6.48769 6.74024 7.26730 7.32907 7.38920 7.85778 8.08597 8.24583 8.79646 9.08521 Molecular weight = 380.11amu Principal moments of inertia in cm(-1) A = 0.020587 B = 0.001336 C = 0.001292 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1359.756734 B =20959.095203 C =21668.981926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.516 3.484 3 C -0.157 4.157 4 C 0.135 3.865 5 O -0.405 6.405 6 O -0.617 6.617 7 C 0.241 3.759 8 C -0.125 4.125 9 C -0.084 4.084 10 C -0.108 4.108 11 C -0.097 4.097 12 C -0.081 4.081 13 N -0.728 5.728 14 C 0.090 3.910 15 C 0.088 3.912 16 O -0.554 6.554 17 C 0.094 3.906 18 N -0.722 5.722 19 C 0.602 3.398 20 O -0.501 6.501 21 C -0.037 4.037 22 N -0.501 5.501 23 S 0.434 5.566 24 N -0.587 5.587 25 C 0.378 3.622 26 O -0.621 6.621 27 H 0.096 0.904 28 H 0.100 0.900 29 H 0.093 0.907 30 H 0.344 0.656 31 H 0.162 0.838 32 H 0.158 0.842 33 H 0.149 0.851 34 H 0.157 0.843 35 H 0.404 0.596 36 H 0.081 0.919 37 H 0.075 0.925 38 H 0.113 0.887 39 H 0.381 0.619 40 H 0.079 0.921 41 H 0.073 0.927 42 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.001 32.793 4.093 34.830 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 -0.401 6.401 2 C 0.302 3.698 3 C -0.197 4.197 4 C 0.070 3.930 5 O -0.343 6.343 6 O -0.446 6.446 7 C 0.224 3.776 8 C -0.143 4.143 9 C -0.102 4.102 10 C -0.126 4.126 11 C -0.114 4.114 12 C -0.082 4.082 13 N -0.381 5.381 14 C -0.034 4.034 15 C 0.028 3.972 16 O -0.360 6.360 17 C -0.032 4.032 18 N -0.378 5.378 19 C 0.383 3.617 20 O -0.373 6.373 21 C -0.227 4.227 22 N -0.347 5.347 23 S 0.471 5.529 24 N -0.465 5.465 25 C 0.161 3.839 26 O -0.529 6.529 27 H 0.114 0.886 28 H 0.118 0.882 29 H 0.109 0.891 30 H 0.179 0.821 31 H 0.179 0.821 32 H 0.175 0.825 33 H 0.166 0.834 34 H 0.175 0.825 35 H 0.239 0.761 36 H 0.099 0.901 37 H 0.094 0.906 38 H 0.131 0.869 39 H 0.229 0.771 40 H 0.097 0.903 41 H 0.092 0.908 42 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges 11.193 32.508 4.663 34.696 hybrid contribution -1.597 0.031 -1.122 1.952 sum 9.596 32.539 3.541 34.109 Atomic orbital electron populations 1.90760 1.13880 1.87435 1.48048 1.20445 0.88270 0.85116 0.75950 1.22281 0.99664 0.93095 1.04687 1.19935 0.92037 0.86524 0.94465 1.95049 1.62960 1.47111 1.29134 1.93484 1.70812 1.38153 1.42193 1.31018 0.82627 0.90303 0.73622 1.21647 0.96896 0.93656 1.02057 1.21209 0.96702 1.00809 0.91481 1.21467 0.99309 0.93520 0.98317 1.21131 0.95463 0.96534 0.98319 1.23179 0.98080 0.96142 0.90764 1.45843 1.10538 1.05189 1.76563 1.21935 0.94799 0.82830 1.03880 1.22377 0.92556 0.92044 0.90256 1.86577 1.37257 1.96231 1.15963 1.21835 0.92535 0.85257 1.03523 1.45665 1.10782 1.04622 1.76746 1.17003 0.86953 0.80991 0.76717 1.90835 1.15232 1.83710 1.47512 1.22985 0.88804 0.97850 1.13042 1.72164 1.11866 1.33208 1.17489 1.81547 1.22956 0.87847 1.60567 1.77525 0.99841 1.25040 1.44048 1.20875 0.92525 0.85461 0.85062 1.93956 1.08887 1.85058 1.65008 0.88571 0.88197 0.89060 0.82059 0.82096 0.82473 0.83353 0.82517 0.76129 0.90065 0.90646 0.86921 0.77058 0.90290 0.90832 0.75629 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 315. 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 -0.53 -8.72 15.44 -8.08 -0.12 -8.85 16 2 C 0.52 6.06 7.71 -10.99 -0.08 5.98 16 3 C -0.16 -1.34 5.39 -27.88 -0.15 -1.49 16 4 C 0.13 1.47 3.12 -27.97 -0.09 1.38 16 5 O -0.41 -6.68 13.97 -63.29 -0.88 -7.57 16 6 O -0.62 -10.49 18.54 -56.58 -1.05 -11.54 16 7 C 0.24 2.23 10.27 -38.81 -0.40 1.83 16 8 C -0.12 -0.66 10.09 -39.33 -0.40 -1.06 16 9 C -0.08 -0.17 10.04 -39.59 -0.40 -0.57 16 10 C -0.11 -0.18 10.04 -39.47 -0.40 -0.57 16 11 C -0.10 -0.32 10.04 -39.63 -0.40 -0.71 16 12 C -0.08 -0.59 5.56 -104.35 -0.58 -1.17 16 13 N -0.73 -6.65 5.45 -60.29 -0.33 -6.98 16 14 C 0.09 0.88 5.34 -4.04 -0.02 0.86 16 15 C 0.09 0.82 3.08 -26.73 -0.08 0.74 16 16 O -0.55 -5.33 13.03 -35.23 -0.46 -5.79 16 17 C 0.09 1.22 5.31 -4.04 -0.02 1.19 16 18 N -0.72 -12.04 5.50 -61.36 -0.34 -12.38 16 19 C 0.60 13.85 7.81 -12.49 -0.10 13.75 16 20 O -0.50 -13.44 15.72 -13.01 -0.20 -13.65 16 21 C -0.04 -0.91 6.69 -83.92 -0.56 -1.47 16 22 N -0.50 -10.70 10.83 24.02 0.26 -10.44 16 23 S 0.43 8.87 24.20 -107.50 -2.60 6.27 16 24 N -0.59 -15.80 12.18 28.49 0.35 -15.45 16 25 C 0.38 11.16 8.19 -17.49 -0.14 11.01 16 26 O -0.62 -21.47 17.64 -37.39 -0.66 -22.12 16 27 H 0.10 0.44 8.14 -51.93 -0.42 0.02 16 28 H 0.10 0.81 8.14 -51.93 -0.42 0.39 16 29 H 0.09 1.04 7.93 -51.93 -0.41 0.63 16 30 H 0.34 5.14 9.30 45.56 0.42 5.56 16 31 H 0.16 0.70 8.06 -52.49 -0.42 0.27 16 32 H 0.16 -0.15 8.06 -52.49 -0.42 -0.57 16 33 H 0.15 -0.17 8.06 -52.49 -0.42 -0.60 16 34 H 0.16 0.12 8.06 -52.49 -0.42 -0.31 16 35 H 0.40 2.77 8.35 -40.82 -0.34 2.42 16 36 H 0.08 0.83 8.14 -51.93 -0.42 0.41 16 37 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 38 H 0.11 0.97 8.14 -51.93 -0.42 0.54 16 39 H 0.38 2.93 9.05 45.56 0.41 3.34 16 40 H 0.08 1.05 8.14 -51.93 -0.42 0.62 16 41 H 0.07 0.98 8.14 -51.93 -0.42 0.56 16 42 H 0.41 6.25 7.96 -40.82 -0.32 5.92 16 LS Contribution 392.99 15.07 5.92 5.92 Total: -1.00 -44.44 392.99 -8.83 -53.27 By element: Atomic # 1 Polarization: 24.49 SS G_CDS: -4.89 Total: 19.60 kcal Atomic # 6 Polarization: 33.52 SS G_CDS: -3.82 Total: 29.70 kcal Atomic # 7 Polarization: -45.19 SS G_CDS: -0.06 Total: -45.25 kcal Atomic # 8 Polarization: -66.13 SS G_CDS: -3.38 Total: -69.51 kcal Atomic # 16 Polarization: 8.87 SS G_CDS: -2.60 Total: 6.27 kcal Total LS contribution 5.92 Total: 5.92 kcal Total: -44.44 -8.83 -53.27 kcal The number of atoms in the molecule is 42 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. REAL300032497032.mol2 43 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 66.677 kcal (2) G-P(sol) polarization free energy of solvation -44.440 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.236 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.830 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.270 kcal (6) G-S(sol) free energy of system = (1) + (5) 13.406 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.76 seconds