Wall clock time and date at job start Mon Jan 13 2020 22:49:42 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 * 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 C 2 2 N 1.46493 * 1 3 3 N 1.28467 * 125.05342 * 2 1 4 4 C 1.32085 * 110.47001 * 180.27338 * 3 2 1 5 5 C 1.47418 * 126.28852 * 179.74916 * 4 3 2 6 6 O 1.22303 * 120.00070 * 179.97438 * 5 4 3 7 7 O 1.22309 * 119.99705 * 359.95791 * 5 4 3 8 8 C 1.41040 * 107.41917 * 359.71493 * 4 3 2 9 9 C 1.36790 * 125.05108 * 179.78112 * 2 1 3 10 10 C 1.47215 * 126.62727 * 0.02562 * 9 2 1 11 11 O 1.21615 * 119.99933 * 352.82790 * 10 9 2 12 12 N 1.34773 * 119.99980 * 172.83088 * 10 9 2 13 13 C 1.47535 * 125.66030 * 354.50945 * 12 10 9 14 14 C 1.55135 * 104.99859 * 203.90833 * 13 12 10 15 15 C 1.53951 * 101.42402 * 324.25864 * 14 13 12 16 16 C 1.52514 * 115.78256 * 264.92305 * 15 14 13 17 17 C 1.54017 * 86.67834 * 217.22610 * 16 15 14 18 18 C 1.52994 * 113.57449 * 139.07978 * 17 16 15 19 Xx 1.57002 * 109.46930 * 176.40499 * 18 17 16 20 19 O 1.42001 * 119.99965 * 180.02562 * 19 18 17 21 20 O 1.42001 * 120.00341 * 359.97438 * 19 18 17 22 21 C 1.52653 * 115.85661 * 163.34546 * 15 14 13 23 22 C 1.47340 * 125.65952 * 174.49315 * 12 10 9 24 23 H 1.08997 * 109.47592 * 264.65305 * 1 2 3 25 24 H 1.09002 * 109.47209 * 24.65163 * 1 2 3 26 25 H 1.08997 * 109.47131 * 144.64823 * 1 2 3 27 26 H 1.08004 * 127.25906 * 179.97438 * 8 4 3 28 27 H 1.08999 * 110.33602 * 322.79532 * 13 12 10 29 28 H 1.09000 * 110.33133 * 85.02980 * 13 12 10 30 29 H 1.09000 * 111.03736 * 206.21789 * 14 13 12 31 30 H 1.09006 * 111.03380 * 82.29312 * 14 13 12 32 31 H 1.08991 * 113.67791 * 102.77737 * 16 15 14 33 32 H 1.09004 * 113.76253 * 331.67950 * 16 15 14 34 33 H 1.09006 * 113.57232 * 269.78409 * 17 16 15 35 34 H 1.08997 * 109.47510 * 296.40112 * 18 17 16 36 35 H 1.09003 * 109.46862 * 56.40849 * 18 17 16 37 36 H 0.96699 * 113.99717 * 179.97438 * 20 19 18 38 37 H 0.96690 * 114.00346 * 179.97438 * 21 19 18 39 38 H 1.08997 * 113.68141 * 28.28951 * 22 15 14 40 39 H 1.09002 * 113.72498 * 257.12777 * 22 15 14 41 40 H 1.08998 * 109.97856 * 58.70135 * 23 12 10 42 41 H 1.08998 * 110.00875 * 297.43739 * 23 12 10 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 7 1.4649 0.0000 0.0000 3 7 2.2028 1.0517 0.0000 4 6 3.4811 0.7191 -0.0059 5 6 4.6246 1.6494 -0.0130 6 8 5.7674 1.2137 -0.0176 7 8 4.4305 2.8570 -0.0146 8 6 3.5509 -0.6896 -0.0033 9 6 2.2505 -1.1198 0.0043 10 6 1.7878 -2.5173 0.0091 11 8 0.6046 -2.7656 0.1410 12 7 2.6753 -3.5216 -0.1327 13 6 4.1150 -3.3637 -0.4139 14 6 4.5434 -4.6994 -1.0766 15 6 3.6723 -5.7125 -0.3116 16 6 4.3344 -6.3854 0.8862 17 6 3.5771 -7.6616 0.4743 18 6 4.4141 -8.9364 0.5972 19 8 4.0836 -11.4869 0.2871 20 8 2.1644 -10.0031 -0.1183 21 6 3.5322 -7.0896 -0.9551 22 6 2.3690 -4.9593 -0.0322 23 1 -0.3634 -0.0958 1.0231 24 1 -0.3634 0.9340 -0.4286 25 1 -0.3633 -0.8382 -0.5946 26 1 4.4418 -1.3001 -0.0071 27 1 4.2782 -2.5316 -1.0987 28 1 4.6669 -3.2065 0.5128 29 1 5.6036 -4.8942 -0.9147 30 1 4.3047 -4.7027 -2.1402 31 1 4.0177 -5.9792 1.8468 32 1 5.4175 -6.4715 0.7985 33 1 2.5948 -7.7544 0.9377 34 1 5.2578 -8.8849 -0.0909 35 1 4.7833 -9.0315 1.6184 36 1 3.4605 -12.1888 0.0542 37 1 1.6994 -10.8268 -0.3186 38 1 4.3870 -7.3755 -1.5680 39 1 2.5776 -7.2435 -1.4583 40 1 1.6154 -5.2320 -0.7710 41 1 2.0102 -5.1950 0.9697 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) 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 REAL300009850866.mol2 42 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 22:49:42 Heat of formation + Delta-G solvation = -12.975267 kcal Electronic energy + Delta-G solvation = -27709.901284 eV Core-core repulsion = 23439.379289 eV Total energy + Delta-G solvation = -4270.521995 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.155 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -43.61872 -41.92947 -40.11476 -39.33960 -37.35761 -34.99618 -34.28419 -32.94143 -32.70164 -32.15528 -31.71429 -30.27451 -28.41670 -27.63360 -26.98411 -25.25116 -23.86850 -23.08593 -21.70306 -21.58500 -19.77885 -19.35004 -18.19577 -17.80216 -17.58385 -17.04093 -16.75197 -16.51319 -16.02337 -15.60280 -15.49594 -15.45496 -15.40471 -15.18651 -14.99023 -14.90572 -14.67614 -14.24561 -13.91089 -13.67326 -13.57778 -13.50963 -13.19130 -13.02809 -12.72279 -12.15234 -12.02420 -11.80107 -11.39080 -11.30810 -11.26077 -10.91805 -10.79429 -10.48875 -10.39109 -10.36343 -10.07400 -10.06704 -9.88513 -9.80895 -6.29378 -1.81956 0.10905 1.04042 1.22090 1.93043 1.94991 2.82128 3.06310 3.14553 3.18128 3.37208 3.42932 3.45638 3.48572 3.61114 3.70580 3.92823 3.97354 4.16159 4.22589 4.28029 4.29642 4.42565 4.44411 4.50746 4.55043 4.63276 4.66047 4.71483 4.73566 4.85842 4.92704 4.99187 5.06734 5.19484 5.25105 5.27542 5.30559 5.64021 6.12984 6.62515 6.74270 6.81543 6.90763 7.74358 8.22496 Molecular weight = 309.16amu Principal moments of inertia in cm(-1) A = 0.023275 B = 0.003168 C = 0.002853 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1202.738231 B = 8836.262897 C = 9813.052795 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.085 3.915 2 N -0.264 5.264 3 N -0.257 5.257 4 C -0.066 4.066 5 C 0.549 3.451 6 O -0.704 6.704 7 O -0.718 6.718 8 C -0.148 4.148 9 C -0.054 4.054 10 C 0.615 3.385 11 O -0.564 6.564 12 N -0.599 5.599 13 C 0.070 3.930 14 C -0.104 4.104 15 C -0.091 4.091 16 C -0.066 4.066 17 C -0.173 4.173 18 C 0.402 3.598 19 O -0.803 6.803 20 O -0.748 6.748 21 C -0.112 4.112 22 C 0.128 3.872 23 H 0.098 0.902 24 H 0.107 0.893 25 H 0.110 0.890 26 H 0.192 0.808 27 H 0.074 0.926 28 H 0.093 0.907 29 H 0.131 0.869 30 H 0.083 0.917 31 H 0.106 0.894 32 H 0.152 0.848 33 H 0.122 0.878 34 H 0.187 0.813 35 H 0.183 0.817 36 H 0.322 0.678 37 H 0.324 0.676 38 H 0.130 0.870 39 H 0.063 0.937 40 H 0.066 0.934 41 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.889 -23.753 0.837 23.784 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 -0.053 4.053 2 N -0.055 5.055 3 N -0.097 5.097 4 C -0.223 4.223 5 C 0.386 3.614 6 O -0.619 6.619 7 O -0.634 6.634 8 C -0.176 4.176 9 C -0.181 4.181 10 C 0.402 3.598 11 O -0.445 6.445 12 N -0.331 5.331 13 C -0.052 4.052 14 C -0.142 4.142 15 C -0.091 4.091 16 C -0.102 4.102 17 C -0.191 4.191 18 C 0.364 3.636 19 O -0.634 6.634 20 O -0.580 6.580 21 C -0.149 4.149 22 C 0.007 3.993 23 H 0.117 0.883 24 H 0.126 0.874 25 H 0.129 0.871 26 H 0.209 0.791 27 H 0.092 0.908 28 H 0.112 0.888 29 H 0.150 0.850 30 H 0.102 0.898 31 H 0.124 0.876 32 H 0.170 0.830 33 H 0.139 0.861 34 H 0.204 0.796 35 H 0.200 0.800 36 H 0.155 0.845 37 H 0.157 0.843 38 H 0.148 0.852 39 H 0.082 0.918 40 H 0.084 0.916 41 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -1.183 -21.377 1.271 21.448 hybrid contribution -1.270 -1.513 -0.443 2.024 sum -2.453 -22.890 0.828 23.036 Atomic orbital electron populations 1.22520 0.70597 1.06318 1.05879 1.46353 1.09105 1.01417 1.48656 1.73753 1.04438 1.13365 1.18134 1.24403 0.92702 0.96850 1.08319 1.16144 0.84656 0.84921 0.75715 1.90666 1.25132 1.82769 1.63318 1.90698 1.89664 1.20459 1.62566 1.22738 0.97057 0.93379 1.04434 1.21143 0.91102 0.90109 1.15737 1.16232 0.84649 0.82078 0.76820 1.90751 1.16453 1.84593 1.52693 1.48139 1.09970 1.05936 1.69041 1.23183 0.79118 1.01016 1.01855 1.22729 1.01867 0.89885 0.99669 1.21818 0.94302 0.94636 0.98390 1.23228 1.02655 0.85254 0.99101 1.24145 1.03808 0.89479 1.01634 1.32992 0.75081 0.48825 1.06654 1.93361 1.39133 1.36648 1.94298 1.93405 1.43473 1.26182 1.94922 1.23114 1.05045 0.91698 0.95045 1.21764 0.97625 0.77436 1.02449 0.88335 0.87415 0.87119 0.79136 0.90776 0.88845 0.85047 0.89831 0.87564 0.83006 0.86057 0.79557 0.79986 0.84503 0.84264 0.85231 0.91821 0.91601 0.90406 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 0.09 2.46 10.55 127.77 1.35 3.80 16 2 N -0.26 -10.64 3.75 -357.04 -1.34 -11.98 16 3 N -0.26 -13.13 11.96 -48.55 -0.58 -13.71 16 4 C -0.07 -3.68 7.10 42.21 0.30 -3.38 16 5 C 0.55 37.61 8.06 70.24 0.57 38.18 16 6 O -0.70 -49.33 17.81 17.77 0.32 -49.01 16 7 O -0.72 -54.17 17.99 17.75 0.32 -53.85 16 8 C -0.15 -6.27 9.01 22.66 0.20 -6.07 16 9 C -0.05 -2.03 6.84 40.43 0.28 -1.75 16 10 C 0.61 18.84 7.81 86.60 0.68 19.52 16 11 O -0.56 -18.91 15.22 -4.08 -0.06 -18.97 16 12 N -0.60 -12.81 3.34 -816.75 -2.73 -15.54 16 13 C 0.07 1.13 5.13 86.91 0.45 1.57 16 14 C -0.10 -0.62 6.44 31.65 0.20 -0.41 16 15 C -0.09 -0.41 0.92 -52.12 -0.05 -0.46 16 16 C -0.07 0.23 6.89 30.78 0.21 0.45 16 17 C -0.17 -0.17 3.18 -10.12 -0.03 -0.20 16 18 C 0.40 -0.27 9.52 71.98 0.68 0.42 16 19 O -0.80 -24.15 17.78 -127.47 -2.27 -26.42 16 20 O -0.75 -20.81 16.57 -127.47 -2.11 -22.92 16 21 C -0.11 -0.39 6.98 30.83 0.22 -0.18 16 22 C 0.13 1.84 6.24 86.26 0.54 2.38 16 23 H 0.10 2.50 8.14 -2.39 -0.02 2.48 16 24 H 0.11 2.75 8.14 -2.39 -0.02 2.73 16 25 H 0.11 2.92 6.79 -2.39 -0.02 2.91 16 26 H 0.19 6.84 4.91 -2.91 -0.01 6.83 16 27 H 0.07 1.61 5.94 -2.39 -0.01 1.59 16 28 H 0.09 1.33 7.76 -2.39 -0.02 1.31 16 29 H 0.13 -0.12 7.98 -2.39 -0.02 -0.14 16 30 H 0.08 0.63 8.14 -2.38 -0.02 0.61 16 31 H 0.11 -0.28 8.03 -2.39 -0.02 -0.30 16 32 H 0.15 -1.79 7.99 -2.38 -0.02 -1.81 16 33 H 0.12 0.89 7.78 -2.38 -0.02 0.87 16 34 H 0.19 -1.83 7.88 -2.39 -0.02 -1.85 16 35 H 0.18 -1.66 8.14 -2.39 -0.02 -1.68 16 36 H 0.32 9.22 8.90 -74.06 -0.66 8.56 16 37 H 0.32 8.78 8.90 -74.06 -0.66 8.12 16 38 H 0.13 -0.25 7.92 -2.39 -0.02 -0.27 16 39 H 0.06 0.66 8.01 -2.39 -0.02 0.64 16 40 H 0.07 1.15 7.99 -2.39 -0.02 1.13 16 41 H 0.08 1.09 7.89 -2.39 -0.02 1.07 16 Total: -1.00 -121.25 346.32 -4.49 -125.74 By element: Atomic # 1 Polarization: 34.44 SS G_CDS: -1.63 Total: 32.81 kcal Atomic # 6 Polarization: 48.28 SS G_CDS: 5.59 Total: 53.87 kcal Atomic # 7 Polarization: -36.59 SS G_CDS: -4.65 Total: -41.24 kcal Atomic # 8 Polarization: -167.37 SS G_CDS: -3.80 Total: -171.18 kcal Total: -121.25 -4.49 -125.74 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. REAL300009850866.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 112.763 kcal (2) G-P(sol) polarization free energy of solvation -121.247 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -8.484 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.491 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.738 kcal (6) G-S(sol) free energy of system = (1) + (5) -12.975 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds