Wall clock time and date at job start Wed Jan 15 2020 11:57:06 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 1.21595 * 1 3 3 N 1.34769 * 119.99864 * 2 1 4 4 C 1.46500 * 120.00241 * 359.97438 * 3 2 1 5 5 C 1.53006 * 109.46998 * 180.02562 * 4 3 2 6 6 N 1.46500 * 109.46998 * 180.02562 * 5 4 3 7 7 C 1.34769 * 120.00237 * 180.02562 * 6 5 4 8 8 O 1.21552 * 119.99686 * 359.97438 * 7 6 5 9 9 C 1.47854 * 120.00288 * 180.02562 * 7 6 5 10 10 C 1.39725 * 120.12789 * 359.97438 * 9 7 6 11 11 C 1.38061 * 120.23410 * 179.97438 * 10 9 7 12 12 C 1.38143 * 120.27077 * 0.02562 * 11 10 9 13 13 C 1.39603 * 119.88961 * 359.97438 * 12 11 10 14 14 C 1.38847 * 120.25961 * 359.74592 * 13 12 11 15 Xx 1.57055 * 106.89575 * 179.97438 * 13 12 11 16 15 O 1.42003 * 126.47592 * 180.02562 * 15 13 12 17 16 O 1.42083 * 107.05018 * 0.02562 * 15 13 12 18 17 C 1.42641 * 108.82167 * 359.97438 * 17 15 13 19 18 C 1.47513 * 119.99911 * 179.97438 * 2 1 3 20 19 N 1.31169 * 122.58066 * 179.70608 * 19 2 1 21 20 S 1.56199 * 108.93838 * 179.89417 * 20 19 2 22 21 N 1.69341 * 97.39620 * 0.32791 * 21 20 19 23 22 C 1.30923 * 106.29907 * 359.81232 * 22 21 20 24 23 O 1.35795 * 123.73615 * 179.97438 * 23 22 21 25 24 H 0.97010 * 119.99849 * 180.02562 * 3 2 1 26 25 H 1.09000 * 109.47175 * 60.00333 * 4 3 2 27 26 H 1.09001 * 109.47297 * 299.99840 * 4 3 2 28 27 H 1.08993 * 109.46955 * 300.00226 * 5 4 3 29 28 H 1.09000 * 109.47050 * 60.00054 * 5 4 3 30 29 H 0.97010 * 119.99909 * 359.97438 * 6 5 4 31 30 H 1.07997 * 119.88217 * 359.95111 * 10 9 7 32 31 H 1.07998 * 119.86693 * 179.97438 * 11 10 9 33 32 H 1.08001 * 120.20029 * 180.27054 * 14 13 12 34 33 H 0.96696 * 114.00263 * 179.97438 * 16 15 13 35 34 H 1.09002 * 109.50190 * 240.01414 * 18 17 15 36 35 H 1.09007 * 109.46542 * 119.96737 * 18 17 15 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1573 2.4359 -0.0006 5 6 2.1516 3.5988 -0.0011 6 7 1.4191 4.8676 -0.0010 7 6 2.0930 6.0347 -0.0020 8 8 3.3085 6.0347 -0.0024 9 6 1.3537 7.3152 -0.0013 10 6 -0.0435 7.3183 -0.0003 11 6 -0.7360 8.5127 0.0008 12 6 -0.0532 9.7136 0.0004 13 6 1.3429 9.7200 -0.0006 14 6 2.0481 8.5240 0.0041 15 8 3.1280 11.7070 -0.0032 16 8 0.6100 12.0128 -0.0004 17 6 -0.5217 11.1445 0.0005 18 6 1.9535 -1.2775 0.0006 19 7 3.2638 -1.3366 -0.0051 20 16 3.7037 -2.8354 0.0002 21 7 2.1538 -3.5175 0.0009 22 6 1.3113 -2.5153 0.0010 23 8 -0.0384 -2.6647 0.0010 24 1 2.8599 1.1671 -0.0004 25 1 0.5303 2.4939 0.8892 26 1 0.5310 2.4935 -0.8908 27 1 2.7782 3.5414 0.8889 28 1 2.7783 3.5407 -0.8911 29 1 0.4490 4.8676 -0.0011 30 1 -0.5837 6.3832 -0.0008 31 1 -1.8160 8.5082 0.0011 32 1 3.1281 8.5301 0.0077 33 1 3.1981 12.6714 -0.0039 34 1 -1.1238 11.3306 -0.8888 35 1 -1.1216 11.3306 0.8915 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) 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET 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 REAL300031639209.mol2 36 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 11:57:06 Heat of formation + Delta-G solvation = 73.558445 kcal Electronic energy + Delta-G solvation = -26120.982997 eV Core-core repulsion = 21676.110397 eV Total energy + Delta-G solvation = -4444.872600 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.076 amu Computer time = 59.33 seconds Orbital eigenvalues (eV) -40.98696 -39.91830 -39.23014 -38.03875 -36.09932 -35.14397 -34.20767 -33.08735 -31.98458 -31.84665 -31.29996 -30.61820 -29.23926 -26.58267 -25.63400 -23.39324 -23.11731 -22.52171 -21.13352 -20.48339 -19.45762 -18.48797 -18.12043 -17.10668 -16.77720 -16.30037 -16.16713 -15.78074 -15.38382 -15.28631 -15.05071 -14.85836 -14.58667 -14.48507 -14.26606 -13.96102 -13.56487 -13.51250 -13.39803 -13.28499 -13.02527 -12.15090 -12.11950 -12.02470 -11.87967 -10.90554 -10.87758 -10.68058 -10.33355 -10.11443 -9.99433 -9.82363 -9.64827 -9.51076 -9.19086 -9.04644 -8.93763 -8.89247 -8.16278 -6.48911 -5.98659 -2.06612 -0.16268 0.26116 1.08063 2.06418 2.14938 2.35354 2.78423 2.91731 3.12847 3.42039 3.67133 3.78197 3.99742 4.08840 4.08958 4.14901 4.33873 4.58727 4.75912 4.93992 5.10751 5.17054 5.22895 5.24842 5.31781 5.32803 5.47991 5.50359 5.56646 5.59784 5.63485 5.82311 6.17104 6.45637 6.46412 6.83988 7.47050 7.54534 7.57507 7.91171 8.50584 8.69700 Molecular weight = 336.08amu Principal moments of inertia in cm(-1) A = 0.030412 B = 0.001795 C = 0.001697 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 920.470673 B =15591.247634 C =16495.806974 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.604 3.396 3 N -0.724 5.724 4 C 0.111 3.889 5 C 0.109 3.891 6 N -0.716 5.716 7 C 0.567 3.433 8 O -0.520 6.520 9 C -0.104 4.104 10 C -0.073 4.073 11 C -0.108 4.108 12 C -0.057 4.057 13 C 0.244 3.756 14 C -0.070 4.070 15 O -0.613 6.613 16 O -0.484 6.484 17 C 0.093 3.907 18 C -0.027 4.027 19 N -0.506 5.506 20 S 0.477 5.523 21 N -0.578 5.578 22 C 0.374 3.626 23 O -0.593 6.593 24 H 0.408 0.592 25 H 0.076 0.924 26 H 0.076 0.924 27 H 0.082 0.918 28 H 0.082 0.918 29 H 0.404 0.596 30 H 0.152 0.848 31 H 0.165 0.835 32 H 0.174 0.826 33 H 0.340 0.660 34 H 0.065 0.935 35 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.392 12.378 0.017 12.384 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 -0.368 6.368 2 C 0.385 3.615 3 N -0.380 5.380 4 C -0.014 4.014 5 C -0.015 4.015 6 N -0.369 5.369 7 C 0.352 3.648 8 O -0.396 6.396 9 C -0.107 4.107 10 C -0.091 4.091 11 C -0.126 4.126 12 C -0.058 4.058 13 C 0.227 3.773 14 C -0.088 4.088 15 O -0.441 6.441 16 O -0.421 6.421 17 C 0.012 3.988 18 C -0.216 4.216 19 N -0.352 5.352 20 S 0.512 5.488 21 N -0.457 5.457 22 C 0.157 3.843 23 O -0.501 6.501 24 H 0.244 0.756 25 H 0.094 0.906 26 H 0.094 0.906 27 H 0.100 0.900 28 H 0.100 0.900 29 H 0.241 0.759 30 H 0.170 0.830 31 H 0.183 0.817 32 H 0.191 0.809 33 H 0.175 0.825 34 H 0.082 0.918 35 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 0.810 11.209 0.014 11.238 hybrid contribution -1.000 1.877 0.000 2.127 sum -0.190 13.086 0.014 13.087 Atomic orbital electron populations 1.90848 1.12450 1.86222 1.47268 1.16917 0.86393 0.81450 0.76696 1.45584 1.10752 1.04286 1.77412 1.21336 0.94384 0.82203 1.03428 1.21541 0.94727 0.81165 1.04070 1.45586 1.10704 1.05156 1.75499 1.17747 0.87069 0.82940 0.77008 1.90865 1.12987 1.87121 1.48625 1.19623 0.93059 0.90975 1.07069 1.21592 0.92495 0.99515 0.95539 1.21012 1.01634 0.88999 1.00918 1.23864 0.87341 0.98609 0.96015 1.30572 0.80555 0.62110 1.04091 1.21493 1.04903 0.86004 0.96434 1.93524 1.26886 1.23717 1.99989 1.95011 1.20215 1.29850 1.96982 1.20532 0.93510 0.84506 1.00302 1.23024 0.88140 0.98430 1.11966 1.72189 1.17096 1.28191 1.17770 1.81674 1.19553 0.89348 1.58221 1.77528 0.99031 1.26391 1.42760 1.20880 0.93368 0.84602 0.85445 1.93967 1.02923 1.91253 1.62001 0.75623 0.90602 0.90616 0.89988 0.89983 0.75940 0.83026 0.81738 0.80869 0.82475 0.91759 0.91749 Number of geometries 1 Number of calculations of the screened coulomb radii 20 The total number of SCF iterations 1017. 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 -0.50 -11.71 15.72 -13.01 -0.20 -11.91 16 2 C 0.60 12.10 7.81 -12.48 -0.10 12.00 16 3 N -0.72 -10.10 5.55 -61.35 -0.34 -10.44 16 4 C 0.11 1.13 5.79 -4.04 -0.02 1.10 16 5 C 0.11 0.90 5.79 -4.04 -0.02 0.88 16 6 N -0.72 -4.94 5.51 -61.25 -0.34 -5.28 16 7 C 0.57 5.27 7.77 -12.33 -0.10 5.17 16 8 O -0.52 -6.89 16.35 5.32 0.09 -6.81 16 9 C -0.10 -0.80 5.87 -104.97 -0.62 -1.42 16 10 C -0.07 -0.34 9.54 -39.09 -0.37 -0.71 16 11 C -0.11 -0.52 10.02 -39.68 -0.40 -0.92 16 12 C -0.06 -0.50 6.31 -104.21 -0.66 -1.16 16 13 C 0.24 2.84 10.26 -38.85 -0.40 2.44 16 14 C -0.07 -0.69 9.64 -38.92 -0.38 -1.07 16 15 O -0.61 -11.35 18.54 -56.57 -1.05 -12.40 16 16 O -0.48 -8.26 15.05 -56.57 -0.85 -9.11 16 17 C 0.09 1.02 7.74 35.94 0.28 1.30 16 18 C -0.03 -0.60 6.69 -83.92 -0.56 -1.16 16 19 N -0.51 -9.45 10.83 24.03 0.26 -9.19 16 20 S 0.48 8.51 24.20 -107.50 -2.60 5.91 16 21 N -0.58 -13.94 12.18 28.50 0.35 -13.60 16 22 C 0.37 9.91 8.19 -17.49 -0.14 9.77 16 23 O -0.59 -18.64 17.64 -37.39 -0.66 -19.30 16 24 H 0.41 5.04 7.96 -40.82 -0.32 4.72 16 25 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 26 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 27 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 28 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.40 1.57 6.50 -40.82 -0.27 1.31 16 30 H 0.15 0.18 6.39 -52.49 -0.34 -0.15 16 31 H 0.17 0.26 8.06 -52.49 -0.42 -0.16 16 32 H 0.17 1.86 7.65 -52.49 -0.40 1.46 16 33 H 0.34 5.27 9.30 45.56 0.42 5.70 16 34 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 35 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 LS Contribution 337.70 15.07 5.09 5.09 Total: -1.00 -38.73 337.70 -7.61 -46.34 By element: Atomic # 1 Polarization: 18.32 SS G_CDS: -3.86 Total: 14.46 kcal Atomic # 6 Polarization: 29.71 SS G_CDS: -3.49 Total: 26.23 kcal Atomic # 7 Polarization: -38.43 SS G_CDS: -0.07 Total: -38.50 kcal Atomic # 8 Polarization: -56.84 SS G_CDS: -2.68 Total: -59.52 kcal Atomic # 16 Polarization: 8.51 SS G_CDS: -2.60 Total: 5.91 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -38.73 -7.61 -46.34 kcal The number of atoms in the molecule is 35 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. REAL300031639209.mol2 36 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 119.899 kcal (2) G-P(sol) polarization free energy of solvation -38.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 81.168 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.340 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.558 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 59.33 seconds