Wall clock time and date at job start Mon Jan 13 2020 22:47:42 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 1.53001 * 1 3 3 C 1.53000 * 115.56033 * 2 1 4 4 C 1.52991 * 117.49786 * 214.31136 * 2 1 3 5 5 C 1.52990 * 60.00115 * 252.51033 * 4 2 1 6 6 C 1.50707 * 117.50040 * 252.48996 * 5 4 2 7 7 O 1.21923 * 120.00004 * 255.37618 * 6 5 4 8 8 O 1.21918 * 120.00086 * 75.37928 * 6 5 4 9 9 C 1.50701 * 117.50072 * 107.49156 * 5 4 2 10 10 O 1.21287 * 119.99956 * 235.49283 * 9 5 4 11 11 N 1.34771 * 120.00228 * 55.21407 * 9 5 4 12 12 C 1.47136 * 125.58770 * 5.72451 * 11 9 5 13 13 C 1.54587 * 107.35567 * 180.93506 * 12 11 9 14 14 C 1.53746 * 102.75228 * 20.84741 * 13 12 11 15 15 C 1.52301 * 116.26508 * 197.34762 * 14 13 12 16 16 C 1.54055 * 86.61179 * 216.60010 * 15 14 13 17 17 C 1.53006 * 113.63631 * 138.95379 * 16 15 14 18 Xx 1.56998 * 109.47213 * 87.16729 * 17 16 15 19 18 O 1.41995 * 120.00020 * 150.00227 * 18 17 16 20 19 O 1.42001 * 119.99672 * 329.99697 * 18 17 16 21 20 C 1.52307 * 116.25972 * 95.00086 * 14 13 12 22 21 C 1.47705 * 125.59470 * 185.41894 * 11 9 5 23 22 H 1.09002 * 109.47050 * 274.31174 * 1 2 3 24 23 H 1.09003 * 109.47634 * 34.30798 * 1 2 3 25 24 H 1.08995 * 109.47271 * 154.31284 * 1 2 3 26 25 H 1.08999 * 109.47279 * 205.68920 * 3 2 1 27 26 H 1.09004 * 109.46890 * 325.68908 * 3 2 1 28 27 H 1.08997 * 109.47239 * 85.68901 * 3 2 1 29 28 H 1.09000 * 117.49738 * 145.01833 * 4 2 1 30 29 H 1.09000 * 117.52162 * 359.97438 * 4 2 1 31 30 H 1.09000 * 109.86786 * 300.37566 * 12 11 9 32 31 H 1.08994 * 109.86836 * 61.49386 * 12 11 9 33 32 H 1.08998 * 110.75190 * 139.15921 * 13 12 11 34 33 H 1.09000 * 110.75622 * 262.34038 * 13 12 11 35 34 H 1.09000 * 113.69112 * 331.02626 * 15 14 13 36 35 H 1.09003 * 113.69580 * 102.17162 * 15 14 13 37 36 H 1.09001 * 113.57080 * 269.69610 * 16 15 14 38 37 H 1.08999 * 109.46971 * 207.16502 * 17 16 15 39 38 H 1.08997 * 109.46845 * 327.16341 * 17 16 15 40 39 H 0.96699 * 114.00047 * 179.97438 * 19 18 17 41 40 H 0.96703 * 113.99583 * 180.02562 * 20 18 17 42 41 H 1.09002 * 113.68779 * 257.83018 * 21 14 13 43 42 H 1.09000 * 113.68967 * 28.97092 * 21 14 13 44 43 H 1.09005 * 110.39378 * 276.23164 * 22 11 9 45 44 H 1.08993 * 110.39675 * 38.63481 * 22 11 9 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 2.1901 1.3803 0.0000 4 6 2.2364 -1.1209 -0.7650 5 6 2.2364 -1.1210 0.7649 6 6 3.5294 -0.7816 1.4608 7 8 4.1928 -1.6637 1.9787 8 8 3.9120 0.3751 1.5059 9 6 1.3720 -2.1406 1.4608 10 8 0.5416 -1.7816 2.2687 11 7 1.5178 -3.4509 1.1813 12 6 2.5546 -4.0311 0.3133 13 6 2.3173 -5.5580 0.2689 14 6 0.8440 -5.6849 0.6897 15 6 0.3896 -7.0655 1.1449 16 6 -0.9492 -6.7536 0.4494 17 6 -1.5312 -7.9404 -0.3213 18 8 -3.5126 -9.5436 0.1414 19 8 -2.0806 -8.8823 2.0285 20 6 -0.1751 -5.7618 -0.4395 21 6 0.6670 -4.5407 1.7011 22 1 -0.3633 0.0773 1.0248 23 1 -0.3634 0.8489 -0.5792 24 1 -0.3633 -0.9261 -0.4454 25 1 3.1824 1.3085 -0.4455 26 1 1.5811 2.0743 -0.5793 27 1 2.2772 1.7414 1.0247 28 1 3.1714 -0.8751 -1.2683 29 1 1.6115 -1.8588 -1.2680 30 1 2.4732 -3.6142 -0.6905 31 1 3.5419 -3.8215 0.7246 32 1 2.4653 -5.9427 -0.7402 33 1 2.9695 -6.0711 0.9757 34 1 0.9430 -7.8831 0.6830 35 1 0.3081 -7.1650 2.2273 36 1 -1.6789 -6.2754 1.1029 37 1 -2.1530 -7.5736 -1.1379 38 1 -0.7190 -8.5442 -0.7260 39 1 -3.9873 -10.0535 0.8120 40 1 -2.6730 -9.4466 2.5440 41 1 -0.7052 -4.8258 -0.6156 42 1 0.2171 -6.2071 -1.3539 43 1 1.0062 -4.8486 2.6903 44 1 -0.3754 -4.2244 1.7375 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850860.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:47:42 Heat of formation + Delta-G solvation = -30.055836 kcal Electronic energy + Delta-G solvation = -27694.757830 eV Core-core repulsion = 23655.261651 eV Total energy + Delta-G solvation = -4039.496180 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.16770 -39.56745 -37.39561 -35.94387 -35.57972 -32.35048 -31.77991 -31.21964 -31.14946 -29.47900 -28.89324 -26.89343 -26.61053 -26.45454 -24.12581 -22.77247 -21.09552 -19.86067 -19.13023 -18.95149 -17.21606 -16.21510 -16.03542 -15.90334 -15.19896 -14.84907 -14.64482 -14.34890 -14.24857 -13.64927 -13.56605 -13.47680 -13.24592 -13.08146 -12.91664 -12.85359 -12.67935 -12.57635 -12.36981 -12.14044 -12.00592 -11.88245 -11.49008 -11.35345 -11.17821 -11.09803 -10.75766 -10.63943 -10.50089 -9.91190 -9.90367 -9.78650 -9.10030 -8.78152 -8.75470 -8.22738 -7.63673 -7.59553 -7.14978 -5.16107 -1.54428 3.25753 3.30173 3.36603 3.47951 3.63728 3.80040 4.00789 4.09973 4.26431 4.32238 4.69206 4.78842 4.97206 5.02158 5.13194 5.17003 5.23679 5.29021 5.37341 5.48609 5.56650 5.63545 5.66144 5.72218 5.78070 5.83386 5.88132 6.03577 6.11827 6.16490 6.25700 6.29339 6.39577 6.52240 6.65517 6.72453 6.75873 6.81777 6.97800 7.41514 7.65549 7.84589 7.97534 8.81582 10.40900 10.83504 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.025030 B = 0.003961 C = 0.003769 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1118.398713 B = 7068.084371 C = 7427.188878 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.112 4.112 2 C -0.084 4.084 3 C -0.086 4.086 4 C -0.155 4.155 5 C -0.199 4.199 6 C 0.537 3.463 7 O -0.685 6.685 8 O -0.671 6.671 9 C 0.594 3.406 10 O -0.549 6.549 11 N -0.614 5.614 12 C 0.102 3.898 13 C -0.115 4.115 14 C -0.095 4.095 15 C -0.106 4.106 16 C -0.171 4.171 17 C 0.391 3.609 18 O -0.749 6.749 19 O -0.703 6.703 20 C -0.087 4.087 21 C 0.131 3.869 22 H 0.068 0.932 23 H 0.055 0.945 24 H 0.043 0.957 25 H 0.061 0.939 26 H 0.031 0.969 27 H 0.073 0.927 28 H 0.094 0.906 29 H 0.084 0.916 30 H 0.065 0.935 31 H 0.088 0.912 32 H 0.081 0.919 33 H 0.085 0.915 34 H 0.097 0.903 35 H 0.092 0.908 36 H 0.141 0.859 37 H 0.137 0.863 38 H 0.137 0.863 39 H 0.324 0.676 40 H 0.326 0.674 41 H 0.098 0.902 42 H 0.101 0.899 43 H 0.072 0.928 44 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.174 -11.560 -11.278 17.672 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 -0.169 4.169 2 C -0.085 4.085 3 C -0.143 4.143 4 C -0.192 4.192 5 C -0.204 4.204 6 C 0.370 3.630 7 O -0.600 6.600 8 O -0.585 6.585 9 C 0.384 3.616 10 O -0.426 6.426 11 N -0.349 5.349 12 C -0.021 4.021 13 C -0.153 4.153 14 C -0.096 4.096 15 C -0.144 4.144 16 C -0.189 4.189 17 C 0.348 3.652 18 O -0.579 6.579 19 O -0.533 6.533 20 C -0.124 4.124 21 C 0.008 3.992 22 H 0.087 0.913 23 H 0.074 0.926 24 H 0.062 0.938 25 H 0.080 0.920 26 H 0.050 0.950 27 H 0.091 0.909 28 H 0.113 0.887 29 H 0.102 0.898 30 H 0.084 0.916 31 H 0.106 0.894 32 H 0.100 0.900 33 H 0.103 0.897 34 H 0.115 0.885 35 H 0.111 0.889 36 H 0.159 0.841 37 H 0.155 0.845 38 H 0.155 0.845 39 H 0.158 0.842 40 H 0.160 0.840 41 H 0.117 0.883 42 H 0.119 0.881 43 H 0.091 0.909 44 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -6.391 -10.289 -11.581 16.757 hybrid contribution -1.266 -1.340 0.926 2.063 sum -7.657 -11.629 -10.655 17.532 Atomic orbital electron populations 1.21374 0.92820 1.00316 1.02405 1.21420 0.93618 0.92229 1.01254 1.21206 0.98611 0.91764 1.02749 1.23100 1.02216 1.01426 0.92462 1.23566 1.03529 0.98425 0.94929 1.17036 0.81257 0.86298 0.78448 1.90639 1.59721 1.54051 1.55609 1.90639 1.74125 1.25121 1.68645 1.19255 0.81331 0.80336 0.80630 1.90589 1.37383 1.79730 1.34895 1.48350 1.31793 1.05258 1.49496 1.22119 0.93714 0.91466 0.94794 1.22487 0.94056 0.96414 1.02322 1.21937 0.95634 0.96015 0.96038 1.22872 0.92364 0.95720 1.03449 1.24156 0.98910 0.94025 1.01807 1.32043 0.81280 0.78681 0.73164 1.93420 1.58680 1.72577 1.33253 1.93459 1.53680 1.70109 1.36101 1.23055 0.94981 0.97182 0.97154 1.21723 0.96075 0.85399 0.95978 0.91318 0.92625 0.93814 0.92036 0.94988 0.90861 0.88745 0.89798 0.91644 0.89402 0.89993 0.89681 0.88507 0.88946 0.84111 0.84544 0.84496 0.84200 0.83980 0.88302 0.88111 0.90934 0.90619 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.11 -2.03 8.69 37.16 0.32 -1.70 16 2 C -0.08 -1.80 2.70 -154.52 -0.42 -2.21 16 3 C -0.09 -1.87 8.09 37.16 0.30 -1.57 16 4 C -0.15 -3.02 7.82 -26.74 -0.21 -3.23 16 5 C -0.20 -4.88 1.84 -156.82 -0.29 -5.17 16 6 C 0.54 16.84 7.52 36.01 0.27 17.12 16 7 O -0.68 -23.15 17.16 -20.23 -0.35 -23.50 16 8 O -0.67 -22.43 14.05 -20.22 -0.28 -22.71 16 9 C 0.59 13.79 6.13 -10.99 -0.07 13.72 16 10 O -0.55 -14.07 16.01 5.55 0.09 -13.98 16 11 N -0.61 -11.08 3.34 -170.77 -0.57 -11.65 16 12 C 0.10 1.54 6.26 -2.86 -0.02 1.52 16 13 C -0.12 -1.07 6.34 -25.51 -0.16 -1.24 16 14 C -0.10 -0.80 0.92 -154.49 -0.14 -0.94 16 15 C -0.11 -0.73 6.91 -26.54 -0.18 -0.92 16 16 C -0.17 -0.94 3.38 -89.56 -0.30 -1.24 16 17 C 0.39 1.74 9.38 37.16 0.35 2.09 16 18 O -0.75 -12.46 17.78 -57.73 -1.03 -13.48 16 19 O -0.70 -10.93 16.98 -57.73 -0.98 -11.91 16 20 C -0.09 -0.41 6.96 -26.54 -0.18 -0.60 16 21 C 0.13 1.81 6.17 -3.00 -0.02 1.79 16 22 H 0.07 1.38 7.19 -51.93 -0.37 1.01 16 23 H 0.05 0.85 7.92 -51.93 -0.41 0.44 16 24 H 0.04 0.72 7.90 -51.93 -0.41 0.30 16 25 H 0.06 1.40 7.20 -51.93 -0.37 1.02 16 26 H 0.03 0.56 7.92 -51.93 -0.41 0.15 16 27 H 0.07 1.80 7.08 -51.93 -0.37 1.43 16 28 H 0.09 1.85 8.05 -51.93 -0.42 1.43 16 29 H 0.08 1.35 7.21 -51.93 -0.37 0.98 16 30 H 0.07 0.91 6.22 -51.93 -0.32 0.58 16 31 H 0.09 1.68 7.54 -51.93 -0.39 1.28 16 32 H 0.08 0.51 7.99 -51.93 -0.42 0.10 16 33 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 34 H 0.10 0.46 7.90 -51.93 -0.41 0.05 16 35 H 0.09 0.86 8.12 -51.93 -0.42 0.43 16 36 H 0.14 1.05 8.14 -51.93 -0.42 0.63 16 37 H 0.14 0.16 8.14 -51.93 -0.42 -0.26 16 38 H 0.14 0.08 7.85 -51.93 -0.41 -0.33 16 39 H 0.32 4.84 8.90 45.56 0.41 5.25 16 40 H 0.33 4.66 8.90 45.56 0.41 5.06 16 41 H 0.10 0.56 8.13 -51.93 -0.42 0.14 16 42 H 0.10 0.16 8.01 -51.93 -0.42 -0.26 16 43 H 0.07 1.08 8.14 -51.93 -0.42 0.65 16 44 H 0.08 1.04 8.05 -51.93 -0.42 0.62 16 LS Contribution 355.10 15.07 5.35 5.35 Total: -1.00 -47.20 355.10 -6.16 -53.37 By element: Atomic # 1 Polarization: 28.75 SS G_CDS: -7.65 Total: 21.10 kcal Atomic # 6 Polarization: 18.17 SS G_CDS: -0.75 Total: 17.42 kcal Atomic # 7 Polarization: -11.08 SS G_CDS: -0.57 Total: -11.65 kcal Atomic # 8 Polarization: -83.04 SS G_CDS: -2.55 Total: -85.59 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -47.20 -6.16 -53.37 kcal The number of atoms in the molecule is 44 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. REAL300009850860.mol2 45 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 23.310 kcal (2) G-P(sol) polarization free energy of solvation -47.202 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -23.892 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.164 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.366 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.056 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds