Wall clock time and date at job start Tue Jan 14 2020 11:27:41 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21919 * 1 3 3 O 1.21923 * 119.99597 * 2 1 4 4 C 1.50699 * 120.00624 * 179.97438 * 2 1 3 5 5 C 1.53007 * 109.46625 * 0.02562 * 4 2 1 6 6 C 1.53042 * 109.45644 * 174.99794 * 5 4 2 7 7 C 1.53192 * 109.31099 * 181.38194 * 6 5 4 8 8 N 1.46925 * 108.77734 * 305.36786 * 7 6 5 9 9 C 1.34775 * 120.63005 * 233.58152 * 8 7 6 10 10 O 1.21582 * 119.99857 * 7.51310 * 9 8 7 11 11 N 1.34767 * 120.00019 * 187.51287 * 9 8 7 12 12 C 1.39189 * 120.00232 * 188.64192 * 11 9 8 13 13 C 1.35163 * 120.00348 * 332.82670 * 12 11 9 14 14 C 1.40127 * 122.27881 * 179.97438 * 13 12 11 15 15 C 1.34670 * 122.50414 * 0.02562 * 14 13 12 16 16 C 1.47643 * 120.35342 * 359.97438 * 15 14 13 17 17 C 1.48114 * 117.50047 * 359.74883 * 16 15 14 18 18 N 1.32254 * 116.67240 * 179.71076 * 17 16 15 19 Xx 1.67122 * 100.49900 * 0.41342 * 18 17 16 20 19 N 1.32728 * 125.96718 * 179.97438 * 16 15 14 21 20 C 1.46923 * 118.73936 * 53.86142 * 8 7 6 22 21 C 1.53035 * 109.45821 * 295.06393 * 5 4 2 23 22 H 1.08996 * 109.47403 * 240.00694 * 4 2 1 24 23 H 1.09001 * 109.47231 * 119.99916 * 4 2 1 25 24 H 1.08994 * 109.45844 * 55.02754 * 5 4 2 26 25 H 1.08998 * 109.49724 * 61.43568 * 6 5 4 27 26 H 1.09003 * 109.52719 * 301.35306 * 6 5 4 28 27 H 1.08998 * 109.58446 * 185.57503 * 7 6 5 29 28 H 1.09003 * 109.70089 * 65.22692 * 7 6 5 30 29 H 0.96997 * 120.00128 * 8.63089 * 11 9 8 31 30 H 1.07996 * 118.86393 * 359.96059 * 13 12 11 32 31 H 1.08001 * 118.74484 * 180.02562 * 14 13 12 33 32 H 1.07995 * 119.82119 * 180.02562 * 15 14 13 34 33 H 1.08998 * 109.58594 * 65.92222 * 21 8 7 35 34 H 1.08993 * 109.58756 * 186.35363 * 21 8 7 36 35 H 1.08996 * 109.50279 * 298.56950 * 22 5 4 37 36 H 1.09002 * 109.49820 * 58.63477 * 22 5 4 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9786 -2.4680 0.0005 6 6 1.7400 -3.7896 -0.1248 7 6 0.7397 -4.9493 -0.1593 8 7 -0.1268 -4.8619 1.0240 9 6 -0.2689 -5.9169 1.8505 10 8 0.4240 -6.9046 1.7001 11 7 -1.1791 -5.8771 2.8436 12 6 -1.2052 -6.8837 3.8045 13 6 -0.7585 -8.1222 3.4984 14 6 -0.7624 -9.1703 4.4284 15 6 -1.2108 -9.0174 5.6891 16 6 -1.7247 -7.7105 6.1449 17 6 -1.7184 -6.5954 5.1700 18 7 -2.1878 -5.4338 5.5937 19 7 -2.1920 -7.4362 7.3565 20 6 -0.8403 -3.6045 1.2858 21 6 0.1822 -2.4580 1.3072 22 1 2.5994 -1.3624 0.8906 23 1 2.5995 -1.3631 -0.8894 24 1 0.2952 -2.3614 -0.8419 25 1 2.4054 -3.9086 0.7303 26 1 2.3258 -3.7869 -1.0440 27 1 1.2783 -5.8969 -0.1487 28 1 0.1327 -4.8843 -1.0623 29 1 -1.8159 -5.1469 2.8889 30 1 -0.3860 -8.3106 2.5024 31 1 -0.3918 -10.1375 4.1226 32 1 -1.1936 -9.8551 6.3705 33 1 -1.5732 -3.4294 0.4982 34 1 -1.3444 -3.6644 2.2502 35 1 0.8622 -2.5894 2.1488 36 1 -0.3408 -1.5069 1.4072 RHF calculation, no. of doubly occupied orbitals= 55 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=WATER REAL300013458639.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:27:41 Heat of formation + Delta-G solvation = 21.482953 kcal Electronic energy + Delta-G solvation = -24256.850225 eV Core-core repulsion = 20472.502001 eV Total energy + Delta-G solvation = -3784.348224 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 2.68 seconds Orbital eigenvalues (eV) -42.17657 -40.31935 -39.62145 -38.42815 -36.36775 -35.37148 -35.00164 -34.52237 -32.93580 -31.93462 -30.06651 -29.05067 -26.59961 -25.14029 -24.39074 -22.94431 -22.08891 -21.45883 -20.33697 -19.95730 -19.43705 -18.02015 -17.11568 -16.93061 -16.55640 -16.44903 -16.23849 -16.04873 -15.80563 -15.46670 -15.03532 -14.88068 -14.80928 -14.36235 -14.28374 -14.02347 -13.96283 -13.44595 -13.11833 -12.94939 -12.64812 -12.55697 -12.24431 -11.85367 -11.79279 -11.52403 -11.40708 -11.22492 -10.93371 -10.29902 -10.17828 -9.84624 -9.44026 -9.22040 -8.88213 -2.80902 -1.30094 0.53984 0.95761 1.23408 1.80559 2.40995 2.44790 2.74939 3.05708 3.35813 3.55803 3.72827 3.81603 3.84112 4.05355 4.13161 4.22640 4.28480 4.36096 4.40733 4.58015 4.62485 4.65199 4.75342 4.80357 4.86965 4.94633 5.01475 5.05548 5.06804 5.09426 5.22408 5.28198 5.31437 5.47490 5.53325 5.61686 5.69580 5.86194 6.51969 7.15709 8.05081 8.36127 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.026267 B = 0.004023 C = 0.003631 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1065.712751 B = 6957.552870 C = 7708.804384 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.716 6.716 2 C 0.464 3.536 3 O -0.759 6.759 4 C -0.164 4.164 5 C -0.058 4.058 6 C -0.121 4.121 7 C 0.133 3.867 8 N -0.613 5.613 9 C 0.712 3.288 10 O -0.577 6.577 11 N -0.665 5.665 12 C 0.203 3.797 13 C -0.138 4.138 14 C 0.013 3.987 15 C -0.114 4.114 16 C 0.196 3.804 17 C 0.154 3.846 18 N -0.459 5.459 19 N -0.319 5.319 20 C 0.120 3.880 21 C -0.127 4.127 22 H 0.063 0.937 23 H 0.075 0.925 24 H 0.060 0.940 25 H 0.060 0.940 26 H 0.094 0.906 27 H 0.107 0.893 28 H 0.086 0.914 29 H 0.415 0.585 30 H 0.181 0.819 31 H 0.205 0.795 32 H 0.203 0.797 33 H 0.087 0.913 34 H 0.084 0.916 35 H 0.048 0.952 36 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.942 -30.714 4.529 31.186 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 -0.633 6.633 2 C 0.305 3.695 3 O -0.680 6.680 4 C -0.203 4.203 5 C -0.077 4.077 6 C -0.159 4.159 7 C 0.011 3.989 8 N -0.348 5.348 9 C 0.415 3.585 10 O -0.455 6.455 11 N -0.311 5.311 12 C 0.098 3.902 13 C -0.165 4.165 14 C -0.010 4.010 15 C -0.140 4.140 16 C -0.032 4.032 17 C -0.081 4.081 18 N -0.216 5.216 19 N -0.076 5.076 20 C -0.002 4.002 21 C -0.165 4.165 22 H 0.082 0.918 23 H 0.094 0.906 24 H 0.079 0.921 25 H 0.079 0.921 26 H 0.112 0.888 27 H 0.125 0.875 28 H 0.104 0.896 29 H 0.254 0.746 30 H 0.198 0.802 31 H 0.222 0.778 32 H 0.220 0.780 33 H 0.105 0.895 34 H 0.102 0.898 35 H 0.066 0.934 36 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -3.730 -29.247 6.265 30.142 hybrid contribution 0.060 1.150 -0.160 1.163 sum -3.670 -28.096 6.106 28.985 Atomic orbital electron populations 1.90506 1.19263 1.91423 1.62156 1.19403 0.86602 0.88598 0.74941 1.90577 1.74800 1.38252 1.64322 1.22289 0.99471 0.96693 1.01850 1.20714 0.96010 0.93195 0.97749 1.21977 0.97856 0.92720 1.03341 1.21691 0.91752 0.99780 0.85654 1.47456 1.48802 1.11158 1.27407 1.15647 0.79897 0.83653 0.79318 1.90757 1.48901 1.32316 1.73572 1.42570 1.34964 1.27970 1.25590 1.17784 1.02857 0.88949 0.80622 1.21708 1.00649 0.89550 1.04551 1.21463 0.89093 1.00289 0.90201 1.22329 1.04342 0.87344 0.99952 1.27586 0.88746 0.95253 0.91649 1.24975 1.01002 0.92193 0.89889 1.87908 0.96669 1.05023 1.31997 1.87979 1.22842 0.88080 1.08730 1.21770 0.94216 0.82109 1.02147 1.21988 0.98374 0.98805 0.97367 0.91797 0.90617 0.92105 0.92078 0.88782 0.87489 0.89585 0.74560 0.80197 0.77781 0.77991 0.89493 0.89794 0.93353 0.91839 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 -0.72 -49.18 14.86 19.06 0.28 -48.90 16 2 C 0.46 30.48 7.76 71.24 0.55 31.04 16 3 O -0.76 -56.67 18.00 19.05 0.34 -56.32 16 4 C -0.16 -7.89 5.26 29.85 0.16 -7.74 16 5 C -0.06 -2.21 1.80 -10.77 -0.02 -2.23 16 6 C -0.12 -3.30 5.36 30.67 0.16 -3.14 16 7 C 0.13 3.01 6.44 86.36 0.56 3.56 16 8 N -0.61 -15.11 2.97 -836.08 -2.48 -17.59 16 9 C 0.71 17.01 8.17 179.06 1.46 18.47 16 10 O -0.58 -14.39 12.65 -3.97 -0.05 -14.44 16 11 N -0.66 -14.43 5.15 -312.16 -1.61 -16.03 16 12 C 0.20 3.96 6.65 40.06 0.27 4.23 16 13 C -0.14 -1.77 8.69 22.02 0.19 -1.58 16 14 C 0.01 0.06 9.83 21.91 0.22 0.27 16 15 C -0.11 -0.80 10.27 23.94 0.25 -0.56 16 16 C 0.20 3.74 7.36 44.12 0.32 4.06 16 17 C 0.15 3.66 7.33 44.50 0.33 3.99 16 18 N -0.46 -14.32 18.99 -42.74 -0.81 -15.13 16 19 N -0.32 -7.92 19.04 -43.27 -0.82 -8.74 16 20 C 0.12 3.32 6.33 86.51 0.55 3.87 16 21 C -0.13 -4.81 5.13 30.82 0.16 -4.66 16 22 H 0.06 2.96 8.14 -2.39 -0.02 2.95 16 23 H 0.08 3.36 8.14 -2.39 -0.02 3.34 16 24 H 0.06 2.48 7.95 -2.39 -0.02 2.46 16 25 H 0.06 1.72 8.14 -2.39 -0.02 1.70 16 26 H 0.09 2.23 8.14 -2.39 -0.02 2.21 16 27 H 0.11 2.21 7.00 -2.39 -0.02 2.19 16 28 H 0.09 1.71 8.14 -2.39 -0.02 1.69 16 29 H 0.42 8.88 6.53 -92.71 -0.61 8.28 16 30 H 0.18 2.60 5.29 -3.05 -0.02 2.59 16 31 H 0.21 -1.01 8.06 -2.91 -0.02 -1.03 16 32 H 0.20 -0.06 8.06 -2.91 -0.02 -0.09 16 33 H 0.09 2.28 8.14 -2.39 -0.02 2.26 16 34 H 0.08 2.06 5.86 -2.39 -0.01 2.05 16 35 H 0.05 1.82 8.14 -2.39 -0.02 1.80 16 36 H 0.06 3.02 5.92 -2.39 -0.01 3.01 16 Total: -1.00 -91.31 299.69 -0.87 -92.17 By element: Atomic # 1 Polarization: 36.26 SS G_CDS: -0.87 Total: 35.40 kcal Atomic # 6 Polarization: 44.44 SS G_CDS: 5.15 Total: 49.59 kcal Atomic # 7 Polarization: -51.77 SS G_CDS: -5.72 Total: -57.50 kcal Atomic # 8 Polarization: -120.24 SS G_CDS: 0.58 Total: -119.66 kcal Total: -91.31 -0.87 -92.17 kcal The number of atoms in the molecule is 36 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. REAL300013458639.mol2 37 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 113.656 kcal (2) G-P(sol) polarization free energy of solvation -91.307 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.349 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.866 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.173 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.483 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.68 seconds