Wall clock time and date at job start Wed Jan 15 2020 11:14:08 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 1.52996 * 1 3 3 C 1.52999 * 109.47363 * 2 1 4 4 N 1.46494 * 109.47455 * 174.99741 * 3 2 1 5 5 C 1.46494 * 120.00307 * 269.99840 * 4 3 2 6 6 C 1.34780 * 119.99899 * 90.00334 * 4 3 2 7 7 O 1.21522 * 119.99903 * 5.03530 * 6 4 3 8 8 C 1.48093 * 119.99986 * 185.03742 * 6 4 3 9 9 C 1.39553 * 119.96680 * 320.35939 * 8 6 4 10 10 C 1.37939 * 119.91154 * 180.27655 * 9 8 6 11 11 C 1.39092 * 119.90900 * 359.97438 * 10 9 8 12 12 C 1.39432 * 120.34423 * 0.02562 * 11 10 9 13 13 C 1.37896 * 119.80357 * 359.97438 * 12 11 10 14 14 C 1.50545 * 107.92325 * 179.97438 * 12 11 10 15 15 O 1.42650 * 109.35227 * 0.02562 * 14 12 11 16 Xx 1.42091 * 108.78711 * 359.97438 * 15 14 12 17 16 O 1.41998 * 126.47600 * 179.97438 * 16 15 14 18 17 N 1.46498 * 109.47222 * 119.99731 * 2 1 3 19 18 C 1.34780 * 119.99760 * 84.99805 * 18 2 1 20 19 O 1.21596 * 119.99841 * 0.02562 * 19 18 2 21 20 C 1.47511 * 120.00059 * 180.02562 * 19 18 2 22 21 N 1.31170 * 122.57822 * 359.70899 * 21 19 18 23 22 S 1.56199 * 108.93624 * 179.89097 * 22 21 19 24 23 N 1.69340 * 97.39862 * 0.32745 * 23 22 21 25 24 C 1.30930 * 106.29726 * 359.81087 * 24 23 22 26 25 O 1.35794 * 123.73784 * 179.97438 * 25 24 23 27 26 H 1.08999 * 109.47213 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47421 * 300.00002 * 1 2 3 29 28 H 1.09004 * 109.47258 * 60.00030 * 1 2 3 30 29 H 1.09000 * 109.47421 * 239.99998 * 2 1 3 31 30 H 1.09007 * 109.46971 * 54.99557 * 3 2 1 32 31 H 1.09001 * 109.47025 * 295.00049 * 3 2 1 33 32 H 1.08995 * 109.47931 * 264.80111 * 5 4 3 34 33 H 1.09009 * 109.46962 * 24.80166 * 5 4 3 35 34 H 1.09000 * 109.47145 * 144.80105 * 5 4 3 36 35 H 1.08001 * 120.04275 * 0.29618 * 9 8 6 37 36 H 1.08003 * 120.04694 * 179.97438 * 10 9 8 38 37 H 1.07999 * 120.01983 * 179.97438 * 13 12 11 39 38 H 1.09000 * 109.50366 * 119.98262 * 14 12 11 40 39 H 1.08998 * 109.50232 * 240.01011 * 14 12 11 41 40 H 0.96698 * 114.00113 * 0.05046 * 17 16 15 42 41 H 0.97001 * 120.00412 * 265.00428 * 18 2 1 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 1.4425 0.0000 4 7 3.5000 1.4442 0.1204 5 6 4.1258 1.4820 1.4445 6 6 4.2676 1.4112 -0.9870 7 8 3.7519 1.4723 -2.0857 8 6 5.7393 1.3003 -0.8648 9 6 6.4105 2.0033 0.1366 10 6 7.7820 1.9038 0.2458 11 6 8.4921 1.1025 -0.6422 12 6 7.8249 0.3986 -1.6440 13 6 6.4539 0.4973 -1.7542 14 6 8.8518 -0.3676 -2.4343 15 8 10.1480 -0.1161 -1.8944 16 8 11.0756 1.2717 0.0156 17 7 2.0183 -0.6905 1.1962 18 6 2.1470 -2.0322 1.1944 19 8 1.8582 -2.6693 0.1998 20 6 2.6382 -2.7276 2.3990 21 7 2.9693 -2.0905 3.4967 22 16 3.4401 -3.1297 4.5636 23 7 3.2404 -4.5196 3.6171 24 6 2.7919 -4.1124 2.4564 25 8 2.5084 -4.9461 1.4227 26 1 -0.3633 -1.0276 -0.0005 27 1 -0.3634 0.5138 0.8900 28 1 -0.3634 0.5138 -0.8900 29 1 1.8933 -0.5138 -0.8900 30 1 1.6053 1.9816 0.8418 31 1 1.7517 1.9298 -0.9314 32 1 4.3664 2.5131 1.7034 33 1 3.4369 1.0731 2.1837 34 1 5.0396 0.8880 1.4316 35 1 5.8569 2.6243 0.8253 36 1 8.3037 2.4472 1.0197 37 1 5.9336 -0.0460 -2.5291 38 1 8.6344 -1.4341 -2.3761 39 1 8.8226 -0.0474 -3.4758 40 1 11.9516 0.9509 -0.2389 41 1 2.2490 -0.1823 1.9895 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300031102068.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 11:14:08 Heat of formation + Delta-G solvation = 87.373246 kcal Electronic energy + Delta-G solvation = -32602.347732 eV Core-core repulsion = 27846.998949 eV Total energy + Delta-G solvation = -4755.348783 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 = 52.73 seconds Orbital eigenvalues (eV) -41.11685 -39.94473 -39.15189 -38.06295 -36.53756 -35.24218 -34.47480 -33.19801 -31.81383 -31.65158 -31.56049 -30.85045 -30.30688 -27.85230 -26.63166 -25.83954 -25.63389 -23.40713 -22.31397 -21.88780 -20.61722 -19.86232 -19.32740 -18.10768 -17.63990 -17.15202 -16.93312 -16.29721 -15.78854 -15.67461 -15.43014 -15.11380 -15.02915 -14.84357 -14.28139 -14.20612 -14.09453 -13.84660 -13.68153 -13.50925 -13.32505 -13.28671 -13.17036 -12.97455 -12.79592 -12.33437 -12.16390 -12.04716 -11.83103 -11.66899 -11.23274 -10.85423 -10.81685 -10.45394 -10.13651 -9.94503 -9.73770 -9.73278 -9.42165 -9.19026 -9.02547 -8.92426 -8.79862 -8.72140 -8.09094 -6.49099 -5.77942 -1.89495 0.08515 0.44689 1.13042 2.14957 2.22670 2.43032 2.82911 2.95890 3.22144 3.38212 3.77861 3.92336 3.96071 4.15802 4.30189 4.31951 4.51233 4.64003 4.75980 4.80703 4.97762 5.12275 5.16297 5.20112 5.26371 5.32105 5.35723 5.42559 5.44143 5.52423 5.55563 5.56272 5.66082 5.69065 5.78627 5.94493 5.99806 6.21836 6.22864 6.59788 6.63883 6.85357 7.63452 7.64985 7.66362 7.98201 8.62909 8.76666 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.008398 B = 0.003492 C = 0.002910 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3333.514866 B = 8017.423303 C = 9620.274460 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.125 3.875 3 C 0.109 3.891 4 N -0.604 5.604 5 C 0.064 3.936 6 C 0.565 3.435 7 O -0.519 6.519 8 C -0.117 4.117 9 C -0.066 4.066 10 C -0.129 4.129 11 C 0.269 3.731 12 C -0.085 4.085 13 C -0.046 4.046 14 C 0.094 3.906 15 O -0.471 6.471 16 O -0.631 6.631 17 N -0.721 5.721 18 C 0.601 3.399 19 O -0.495 6.495 20 C -0.026 4.026 21 N -0.509 5.509 22 S 0.466 5.534 23 N -0.577 5.577 24 C 0.374 3.626 25 O -0.594 6.594 26 H 0.068 0.932 27 H 0.058 0.942 28 H 0.067 0.933 29 H 0.094 0.906 30 H 0.088 0.912 31 H 0.104 0.896 32 H 0.066 0.934 33 H 0.081 0.919 34 H 0.080 0.920 35 H 0.169 0.831 36 H 0.169 0.831 37 H 0.166 0.834 38 H 0.068 0.932 39 H 0.065 0.935 40 H 0.339 0.661 41 H 0.399 0.601 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.822 17.576 2.151 17.931 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 -0.220 4.220 2 C 0.019 3.981 3 C -0.014 4.014 4 N -0.336 5.336 5 C -0.078 4.078 6 C 0.353 3.647 7 O -0.395 6.395 8 C -0.120 4.120 9 C -0.084 4.084 10 C -0.147 4.147 11 C 0.252 3.748 12 C -0.086 4.086 13 C -0.065 4.065 14 C 0.012 3.988 15 O -0.409 6.409 16 O -0.459 6.459 17 N -0.378 5.378 18 C 0.382 3.618 19 O -0.366 6.366 20 C -0.214 4.214 21 N -0.355 5.355 22 S 0.501 5.499 23 N -0.456 5.456 24 C 0.157 3.843 25 O -0.502 6.502 26 H 0.087 0.913 27 H 0.077 0.923 28 H 0.086 0.914 29 H 0.112 0.888 30 H 0.107 0.893 31 H 0.123 0.877 32 H 0.085 0.915 33 H 0.100 0.900 34 H 0.099 0.901 35 H 0.186 0.814 36 H 0.186 0.814 37 H 0.183 0.817 38 H 0.086 0.914 39 H 0.083 0.917 40 H 0.174 0.826 41 H 0.236 0.764 Dipole moment (debyes) X Y Z Total from point charges -3.091 17.270 2.324 17.697 hybrid contribution 0.643 -0.056 -0.955 1.152 sum -2.448 17.214 1.369 17.441 Atomic orbital electron populations 1.22126 0.94413 1.03517 1.01947 1.21367 0.94537 0.92169 0.89987 1.21941 0.78333 0.96301 1.04776 1.47618 1.06735 1.72979 1.06269 1.22330 1.00173 1.01658 0.83670 1.18062 0.85694 0.76618 0.84339 1.90825 1.74094 1.48850 1.25724 1.20054 0.94521 1.00182 0.97229 1.21616 0.89735 0.99382 0.97678 1.21515 0.91511 1.00353 1.01344 1.31075 0.51073 0.97402 0.95227 1.23420 0.93601 0.97028 0.94571 1.21056 0.90299 0.96829 0.98336 1.20522 0.86175 0.96822 0.95254 1.94982 1.18185 1.71646 1.56055 1.93507 1.24523 1.71700 1.56159 1.45985 1.68895 1.06677 1.16250 1.16982 0.77737 0.81295 0.85756 1.90850 1.47640 1.65532 1.32583 1.23090 1.09534 0.95056 0.93763 1.72154 1.16774 1.39187 1.07364 1.81647 1.53590 0.90214 1.24462 1.77547 1.39446 1.18613 1.10003 1.20905 0.85578 0.88543 0.89306 1.93972 1.61596 1.59349 1.35300 0.91256 0.92333 0.91419 0.88803 0.89322 0.87737 0.91545 0.90018 0.90134 0.81375 0.81403 0.81679 0.91412 0.91716 0.82611 0.76445 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 604. 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 -1.74 9.48 37.16 0.35 -1.38 16 2 C 0.13 1.53 2.88 -67.93 -0.20 1.33 16 3 C 0.11 0.94 5.07 -4.05 -0.02 0.92 16 4 N -0.60 -5.54 2.73 -182.60 -0.50 -6.04 16 5 C 0.06 0.43 8.42 59.84 0.50 0.93 16 6 C 0.57 6.49 7.35 -12.21 -0.09 6.40 16 7 O -0.52 -7.52 16.46 5.35 0.09 -7.44 16 8 C -0.12 -1.20 5.23 -104.89 -0.55 -1.75 16 9 C -0.07 -0.51 7.58 -39.20 -0.30 -0.80 16 10 C -0.13 -1.20 10.08 -39.37 -0.40 -1.60 16 11 C 0.27 3.63 10.27 -38.82 -0.40 3.23 16 12 C -0.09 -1.09 6.30 -104.38 -0.66 -1.74 16 13 C -0.05 -0.52 9.62 -39.23 -0.38 -0.90 16 14 C 0.09 1.38 7.74 35.93 0.28 1.65 16 15 O -0.47 -9.24 15.05 -56.57 -0.85 -10.10 16 16 O -0.63 -12.42 18.54 -56.57 -1.05 -13.47 16 17 N -0.72 -10.40 4.52 -54.86 -0.25 -10.65 16 18 C 0.60 12.46 7.77 -12.48 -0.10 12.36 16 19 O -0.50 -12.34 15.38 -13.01 -0.20 -12.54 16 20 C -0.03 -0.57 6.69 -83.92 -0.56 -1.13 16 21 N -0.51 -9.36 10.83 24.02 0.26 -9.10 16 22 S 0.47 8.39 24.20 -107.50 -2.60 5.79 16 23 N -0.58 -14.27 12.18 28.50 0.35 -13.92 16 24 C 0.37 10.17 8.19 -17.49 -0.14 10.02 16 25 O -0.59 -19.26 17.64 -37.38 -0.66 -19.91 16 26 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 27 H 0.06 0.52 8.14 -51.93 -0.42 0.10 16 28 H 0.07 0.60 8.14 -51.93 -0.42 0.17 16 29 H 0.09 1.46 7.58 -51.93 -0.39 1.07 16 30 H 0.09 0.51 8.07 -51.93 -0.42 0.09 16 31 H 0.10 0.91 7.36 -51.93 -0.38 0.53 16 32 H 0.07 0.23 6.85 -51.93 -0.36 -0.13 16 33 H 0.08 0.54 5.76 -51.92 -0.30 0.24 16 34 H 0.08 0.60 5.88 -51.93 -0.31 0.29 16 35 H 0.17 0.72 5.29 -52.49 -0.28 0.44 16 36 H 0.17 1.22 8.06 -52.48 -0.42 0.79 16 37 H 0.17 1.76 8.05 -52.49 -0.42 1.34 16 38 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 39 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 40 H 0.34 5.77 9.30 45.56 0.42 6.19 16 41 H 0.40 4.82 5.69 -40.82 -0.23 4.59 16 LS Contribution 368.79 15.07 5.56 5.56 Total: -1.00 -39.41 368.79 -7.70 -47.11 By element: Atomic # 1 Polarization: 22.36 SS G_CDS: -5.20 Total: 17.16 kcal Atomic # 6 Polarization: 30.19 SS G_CDS: -2.65 Total: 27.54 kcal Atomic # 7 Polarization: -39.58 SS G_CDS: -0.14 Total: -39.71 kcal Atomic # 8 Polarization: -60.78 SS G_CDS: -2.67 Total: -63.45 kcal Atomic # 16 Polarization: 8.39 SS G_CDS: -2.60 Total: 5.79 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -39.41 -7.70 -47.11 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. REAL300031102068.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 134.485 kcal (2) G-P(sol) polarization free energy of solvation -39.407 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.078 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.705 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.112 kcal (6) G-S(sol) free energy of system = (1) + (5) 87.373 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 52.73 seconds