Wall clock time and date at job start Fri Jan 17 2020 00:19:39 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= 0 * 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 1.21926 * 1 3 3 O 1.21925 * 119.99297 * 2 1 4 4 C 1.50695 * 120.00351 * 180.02562 * 2 1 3 5 5 C 1.52998 * 109.47412 * 89.99406 * 4 2 1 6 6 C 1.53000 * 109.47289 * 175.00236 * 5 4 2 7 7 C 1.53028 * 109.63878 * 293.94403 * 6 5 4 8 8 C 1.50068 * 110.14332 * 190.87843 * 7 6 5 9 9 C 1.29440 * 124.08015 * 17.13513 * 8 7 6 10 10 C 1.50172 * 124.14460 * 359.75709 * 9 8 7 11 11 C 1.53025 * 110.09423 * 16.71580 * 10 9 8 12 12 N 1.46900 * 109.46727 * 329.99393 * 4 2 1 13 13 H 1.00903 * 109.47185 * 55.00600 * 12 4 2 14 14 H 1.00908 * 109.46946 * 175.00178 * 12 4 2 15 15 C 1.46901 * 109.47131 * 294.99908 * 12 4 2 16 16 C 1.50708 * 109.46968 * 180.02562 * 15 12 4 17 17 C 1.38365 * 119.87923 * 269.72953 * 16 15 12 18 18 C 1.37971 * 120.12187 * 179.76852 * 17 16 15 19 19 C 1.39391 * 119.87695 * 0.52292 * 18 17 16 20 Xx 1.56997 * 120.12330 * 179.70103 * 19 18 17 21 20 O 1.42007 * 120.00170 * 180.02562 * 20 19 18 22 21 O 1.42001 * 120.00013 * 0.02922 * 20 19 18 23 22 C 1.39392 * 119.75601 * 359.73075 * 19 18 17 24 23 C 1.37973 * 119.87699 * 359.97438 * 23 19 18 25 24 H 1.08993 * 109.47220 * 209.99808 * 4 2 1 26 25 H 1.09003 * 109.47047 * 54.99977 * 5 4 2 27 26 H 1.09002 * 109.46974 * 295.00044 * 5 4 2 28 27 H 1.09000 * 109.81291 * 54.47139 * 6 5 4 29 28 H 1.09000 * 109.35968 * 311.08573 * 7 6 5 30 29 H 1.09006 * 109.35537 * 70.81040 * 7 6 5 31 30 H 1.08006 * 117.95951 * 197.15282 * 8 7 6 32 31 H 1.07996 * 117.96863 * 179.50693 * 9 8 7 33 32 H 1.08999 * 109.20532 * 256.63607 * 10 9 8 34 33 H 1.08991 * 109.55695 * 137.02016 * 10 9 8 35 34 H 1.09002 * 109.64203 * 191.09563 * 11 10 9 36 35 H 1.09002 * 109.64069 * 70.67946 * 11 10 9 37 36 H 1.08993 * 109.47325 * 299.99809 * 15 12 4 38 37 H 1.09002 * 109.46923 * 60.00546 * 15 12 4 39 38 H 1.08005 * 119.94010 * 0.02562 * 17 16 15 40 39 H 1.07996 * 120.06414 * 180.23614 * 18 17 16 41 40 H 0.96695 * 114.00043 * 180.02562 * 21 20 19 42 41 H 0.96699 * 113.99784 * 179.97438 * 22 20 19 43 42 H 1.07998 * 120.06036 * 180.02562 * 23 19 18 44 43 H 1.08005 * 119.93917 * 180.02562 * 24 23 19 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 2.2277 -1.7462 -1.4432 6 6 3.0991 -3.0038 -1.4456 7 6 4.4886 -2.6678 -0.8998 8 6 5.4289 -3.8125 -1.1399 9 6 5.2075 -4.7680 -1.9846 10 6 3.9771 -4.8690 -2.8395 11 6 3.2538 -3.5211 -2.8813 12 7 1.1790 -2.3291 0.6916 13 1 0.2661 -2.3914 0.2662 14 1 1.6450 -3.2212 0.6200 15 6 1.0357 -1.9636 2.1072 16 6 0.2218 -3.0145 2.8174 17 6 -1.1542 -2.8885 2.8896 18 6 -1.9046 -3.8501 3.5344 19 6 -1.2731 -4.9444 4.1232 20 8 -1.4747 -7.1519 5.4639 21 8 -3.5336 -5.9145 4.9356 22 6 0.1139 -5.0635 4.0520 23 6 0.8539 -4.0992 3.3994 24 1 2.9252 -1.1749 0.5132 25 1 2.7394 -0.9486 -1.9820 26 1 1.2769 -1.9620 -1.9306 27 1 2.6384 -3.7736 -0.8264 28 1 4.8681 -1.7774 -1.4010 29 1 4.4198 -2.4779 0.1714 30 1 6.3473 -3.8411 -0.5722 31 1 5.9565 -5.5397 -2.0841 32 1 3.3109 -5.6237 -2.4215 33 1 4.2588 -5.1594 -3.8516 34 1 2.2700 -3.6471 -3.3335 35 1 3.8375 -2.8101 -3.4661 36 1 2.0218 -1.8963 2.5667 37 1 0.5322 -0.9999 2.1845 38 1 -1.6421 -2.0380 2.4368 39 1 -2.9789 -3.7528 3.5869 40 1 -2.0786 -7.7713 5.8960 41 1 -3.9682 -6.6357 5.4110 42 1 0.6082 -5.9096 4.5061 43 1 1.9286 -4.1907 3.3432 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018493437.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:19:39 Heat of formation + Delta-G solvation = 58.513036 kcal Electronic energy + Delta-G solvation = -25497.905980 eV Core-core repulsion = 21666.362225 eV Total energy + Delta-G solvation = -3831.543754 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -42.53185 -40.86746 -39.45482 -38.60530 -35.19522 -34.74368 -33.23340 -32.96535 -32.73211 -32.60631 -31.66900 -29.71347 -26.99766 -25.87116 -24.44739 -23.86641 -22.85032 -21.87427 -21.04547 -19.55803 -18.97392 -18.43630 -17.60608 -17.07215 -16.84498 -16.67500 -16.26564 -16.09669 -15.86431 -15.69566 -15.36147 -15.32345 -15.15171 -15.00536 -14.77193 -14.56426 -14.12787 -13.86981 -13.59531 -13.52877 -13.38279 -13.02630 -12.89596 -12.70251 -12.42167 -11.65219 -11.39875 -11.33096 -11.29026 -11.03102 -10.93577 -10.80777 -10.57550 -10.40963 -10.28672 -9.87071 -9.81495 -6.66644 -2.92986 -0.97158 -0.44854 1.03033 1.46428 1.83287 2.50606 2.62306 2.71517 2.99891 3.07063 3.18970 3.25568 3.42949 3.49520 3.65498 3.71641 3.78465 3.86421 4.10243 4.18198 4.20672 4.26906 4.32266 4.34705 4.45951 4.46973 4.51074 4.52594 4.55997 4.66458 4.68382 4.80599 4.83331 4.85830 4.98444 5.02437 5.08201 5.15420 5.18554 5.35331 5.45832 5.82384 6.14180 6.30090 6.48334 7.89147 8.02627 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.474 3.526 3 O -0.715 6.715 4 C -0.005 4.005 5 C -0.120 4.120 6 C -0.082 4.082 7 C -0.097 4.097 8 C -0.159 4.159 9 C -0.169 4.169 10 C -0.093 4.093 11 C -0.121 4.121 12 N -0.474 5.474 13 H 0.437 0.563 14 H 0.440 0.560 15 C 0.049 3.951 16 C -0.104 4.104 17 C -0.026 4.026 18 C -0.115 4.115 19 C 0.334 3.666 20 O -0.738 6.738 21 O -0.751 6.751 22 C -0.107 4.107 23 C -0.007 4.007 24 H 0.163 0.837 25 H 0.075 0.925 26 H 0.092 0.908 27 H 0.113 0.887 28 H 0.064 0.936 29 H 0.105 0.895 30 H 0.103 0.897 31 H 0.095 0.905 32 H 0.089 0.911 33 H 0.063 0.937 34 H 0.077 0.923 35 H 0.049 0.951 36 H 0.188 0.812 37 H 0.126 0.874 38 H 0.196 0.804 39 H 0.168 0.832 40 H 0.336 0.664 41 H 0.334 0.666 42 H 0.183 0.817 43 H 0.237 0.763 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.822 -7.405 -1.112 11.572 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 -0.622 6.622 2 C 0.310 3.690 3 O -0.630 6.630 4 C -0.112 4.112 5 C -0.158 4.158 6 C -0.100 4.100 7 C -0.134 4.134 8 C -0.177 4.177 9 C -0.187 4.187 10 C -0.130 4.130 11 C -0.159 4.159 12 N 0.029 4.971 13 H 0.272 0.728 14 H 0.277 0.723 15 C -0.073 4.073 16 C -0.104 4.104 17 C -0.043 4.043 18 C -0.133 4.133 19 C 0.328 3.672 20 O -0.570 6.570 21 O -0.582 6.582 22 C -0.124 4.124 23 C -0.024 4.024 24 H 0.180 0.820 25 H 0.093 0.907 26 H 0.110 0.890 27 H 0.131 0.869 28 H 0.082 0.918 29 H 0.123 0.877 30 H 0.121 0.879 31 H 0.113 0.887 32 H 0.108 0.892 33 H 0.081 0.919 34 H 0.096 0.904 35 H 0.068 0.932 36 H 0.205 0.795 37 H 0.144 0.856 38 H 0.213 0.787 39 H 0.185 0.815 40 H 0.171 0.829 41 H 0.168 0.832 42 H 0.200 0.800 43 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges 9.594 -5.675 -1.728 11.280 hybrid contribution -1.738 -2.102 0.917 2.877 sum 7.856 -7.777 -0.812 11.084 Atomic orbital electron populations 1.90808 1.18332 1.90416 1.62630 1.18751 0.86283 0.87410 0.76536 1.90881 1.74351 1.35966 1.61768 1.24247 0.99128 0.90039 0.97744 1.21909 1.02401 0.99229 0.92231 1.21354 0.95111 0.95643 0.97900 1.20731 0.93274 0.96461 1.02944 1.22140 1.00167 0.95977 0.99400 1.22218 0.99030 0.99542 0.97928 1.20492 0.95293 0.97913 0.99293 1.21666 1.01128 0.96508 0.96589 1.43887 1.20799 1.17829 1.14605 0.72849 0.72267 1.22513 1.07723 0.99096 0.78011 1.20146 0.93197 0.96177 1.00913 1.21677 0.92817 0.95667 0.94171 1.21904 1.05715 0.88993 0.96660 1.29086 0.77965 0.68616 0.91545 1.93362 1.32969 1.49830 1.80842 1.93390 1.39503 1.45752 1.79569 1.22136 0.86550 1.03456 1.00250 1.21886 1.02685 0.86980 0.90885 0.81950 0.90662 0.88966 0.86924 0.91803 0.87724 0.87864 0.88723 0.89229 0.91856 0.90389 0.93217 0.79487 0.85615 0.78685 0.81468 0.82943 0.83160 0.80012 0.74684 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 O -0.70 -9.88 16.46 19.04 0.31 -9.56 16 2 C 0.47 3.96 6.11 71.23 0.44 4.40 16 3 O -0.71 -17.07 18.00 19.04 0.34 -16.73 16 4 C -0.01 0.08 2.25 44.17 0.10 0.18 16 5 C -0.12 1.65 4.33 30.59 0.13 1.78 16 6 C -0.08 1.55 2.11 -10.65 -0.02 1.53 16 7 C -0.10 1.55 4.94 29.66 0.15 1.70 16 8 C -0.16 1.86 9.80 27.04 0.27 2.12 16 9 C -0.17 1.65 9.80 27.07 0.27 1.92 16 10 C -0.09 1.07 6.13 29.69 0.18 1.26 16 11 C -0.12 1.53 5.29 30.73 0.16 1.70 16 12 N -0.47 14.01 1.50 -499.47 -0.75 13.26 16 13 H 0.44 -12.63 7.98 -89.69 -0.72 -13.34 16 14 H 0.44 -17.68 6.69 -89.69 -0.60 -18.28 16 15 C 0.05 -1.44 5.21 85.56 0.45 -0.99 16 16 C -0.10 2.97 5.36 -19.80 -0.11 2.87 16 17 C -0.03 0.56 9.68 22.24 0.22 0.77 16 18 C -0.12 1.38 9.75 22.48 0.22 1.60 16 19 C 0.33 -2.01 9.80 22.83 0.22 -1.78 16 20 O -0.74 -12.10 17.25 -127.47 -2.20 -14.29 16 21 O -0.75 -13.92 17.25 -127.47 -2.20 -16.12 16 22 C -0.11 1.82 9.75 22.48 0.22 2.04 16 23 C -0.01 0.22 9.68 22.24 0.22 0.43 16 24 H 0.16 -3.17 6.59 -2.39 -0.02 -3.19 16 25 H 0.07 -0.40 8.09 -2.39 -0.02 -0.42 16 26 H 0.09 -1.30 8.14 -2.39 -0.02 -1.32 16 27 H 0.11 -3.22 6.40 -2.39 -0.02 -3.24 16 28 H 0.06 -0.66 8.06 -2.39 -0.02 -0.68 16 29 H 0.10 -2.39 7.04 -2.38 -0.02 -2.41 16 30 H 0.10 -1.17 8.06 -2.91 -0.02 -1.19 16 31 H 0.09 -0.79 8.06 -2.91 -0.02 -0.81 16 32 H 0.09 -1.32 8.14 -2.39 -0.02 -1.34 16 33 H 0.06 -0.56 8.14 -2.39 -0.02 -0.58 16 34 H 0.08 -1.07 8.14 -2.39 -0.02 -1.09 16 35 H 0.05 -0.38 8.13 -2.39 -0.02 -0.40 16 36 H 0.19 -6.96 8.05 -2.39 -0.02 -6.98 16 37 H 0.13 -2.56 6.67 -2.39 -0.02 -2.57 16 38 H 0.20 -4.56 8.06 -2.91 -0.02 -4.58 16 39 H 0.17 -1.26 7.77 -2.91 -0.02 -1.28 16 40 H 0.34 4.70 8.90 -74.06 -0.66 4.04 16 41 H 0.33 5.22 8.90 -74.06 -0.66 4.56 16 42 H 0.18 -2.73 7.77 -2.91 -0.02 -2.75 16 43 H 0.24 -9.56 8.06 -2.91 -0.02 -9.59 16 Total: 0.00 -84.98 352.33 -4.38 -89.37 By element: Atomic # 1 Polarization: -64.44 SS G_CDS: -2.99 Total: -67.43 kcal Atomic # 6 Polarization: 18.42 SS G_CDS: 3.10 Total: 21.52 kcal Atomic # 7 Polarization: 14.01 SS G_CDS: -0.75 Total: 13.26 kcal Atomic # 8 Polarization: -52.97 SS G_CDS: -3.74 Total: -56.71 kcal Total: -84.98 -4.38 -89.37 kcal The number of atoms in the molecule is 43 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. REAL300018493437.mol2 44 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 147.880 kcal (2) G-P(sol) polarization free energy of solvation -84.983 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.897 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.384 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.367 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.513 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds