Wall clock time and date at job start Fri Jan 17 2020 01:18:53 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 C 2 2 N 1.46500 * 1 3 3 C 1.34951 * 126.03735 * 2 1 4 4 C 1.35321 * 107.74573 * 180.14780 * 3 2 1 5 5 C 1.50700 * 126.04052 * 179.87533 * 4 3 2 6 6 O 1.45494 * 111.44704 * 146.16783 * 5 4 3 7 7 C 1.45997 * 102.28380 * 117.25083 * 6 5 4 8 8 C 1.53006 * 117.29790 * 178.92866 * 7 6 5 9 9 N 1.46900 * 109.47278 * 60.48325 * 8 7 6 10 10 H 1.00905 * 109.46867 * 299.99550 * 9 8 7 11 11 H 1.00902 * 109.47187 * 59.99314 * 9 8 7 12 12 C 1.46896 * 109.47022 * 179.97438 * 9 8 7 13 13 C 1.50701 * 109.47044 * 179.97438 * 12 9 8 14 14 C 1.38367 * 119.87979 * 269.72413 * 13 12 9 15 15 C 1.37979 * 120.12389 * 179.76201 * 14 13 12 16 16 C 1.39389 * 119.87365 * 0.53514 * 15 14 13 17 Xx 1.57000 * 120.11870 * 179.69583 * 16 15 14 18 17 O 1.42002 * 119.99855 * 180.02562 * 17 16 15 19 18 O 1.41994 * 120.00228 * 0.02562 * 17 16 15 20 19 C 1.39387 * 119.75930 * 359.72353 * 16 15 14 21 20 C 1.37980 * 119.87709 * 359.97438 * 20 16 15 22 21 C 1.54825 * 103.95939 * 44.38004 * 7 6 5 23 22 C 1.55234 * 81.33581 * 294.93568 * 22 7 6 24 23 C 1.50705 * 121.30778 * 196.17997 * 23 22 7 25 24 O 1.21920 * 119.99514 * 238.09685 * 24 23 22 26 25 O 1.21918 * 120.00165 * 58.10208 * 24 23 22 27 26 C 1.55594 * 108.89085 * 317.59277 * 7 6 5 28 27 C 1.39872 * 107.91674 * 359.60804 * 4 3 2 29 28 N 1.30836 * 108.20537 * 0.24208 * 28 4 3 30 29 H 1.08994 * 109.47176 * 270.31606 * 1 2 3 31 30 H 1.09003 * 109.46646 * 30.31082 * 1 2 3 32 31 H 1.08995 * 109.47258 * 150.30317 * 1 2 3 33 32 H 1.07999 * 126.12970 * 359.97438 * 3 2 1 34 33 H 1.08997 * 111.24811 * 21.11300 * 5 4 3 35 34 H 1.09004 * 109.46640 * 180.48114 * 8 7 6 36 35 H 1.08998 * 109.46976 * 300.48101 * 8 7 6 37 36 H 1.08995 * 109.47092 * 299.99798 * 12 9 8 38 37 H 1.09001 * 109.47459 * 59.99936 * 12 9 8 39 38 H 1.08001 * 119.94138 * 0.02587 * 14 13 12 40 39 H 1.07997 * 120.06179 * 180.23639 * 15 14 13 41 40 H 0.96704 * 114.00123 * 180.02562 * 18 17 16 42 41 H 0.96699 * 114.00392 * 179.97438 * 19 17 16 43 42 H 1.08000 * 120.06212 * 180.02562 * 20 16 15 44 43 H 1.07997 * 119.94034 * 180.02562 * 21 20 16 45 44 H 1.08997 * 114.55499 * 47.46358 * 22 7 6 46 45 H 1.08999 * 114.55414 * 181.24452 * 22 7 6 47 46 H 1.09006 * 114.63201 * 173.38159 * 27 7 6 48 47 H 1.09000 * 114.63850 * 307.41989 * 27 7 6 49 48 H 1.08007 * 125.89708 * 180.25977 * 28 4 3 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 1.4650 0.0000 0.0000 3 6 2.2589 1.0913 0.0000 4 6 3.5438 0.6666 -0.0033 5 6 4.7681 1.5453 -0.0072 6 8 5.8582 0.9420 0.7441 7 6 6.8777 0.7546 -0.2841 8 6 8.2127 0.1488 0.1536 9 7 7.9832 -1.1904 0.7121 10 1 7.3678 -1.1215 1.5089 11 1 7.5603 -1.7795 0.0105 12 6 9.2650 -1.7722 1.1318 13 6 9.0295 -3.1457 1.7054 14 6 8.7879 -3.2951 3.0596 15 6 8.5667 -4.5498 3.5893 16 6 8.5980 -5.6692 2.7593 17 8 8.3871 -8.2390 2.5093 18 8 8.1006 -7.2560 4.7455 19 6 8.8471 -5.5135 1.3967 20 6 9.0608 -4.2534 0.8767 21 6 6.8635 2.0877 -1.0714 22 6 5.4356 1.5920 -1.4251 23 6 4.6606 2.1899 -2.5711 24 8 3.5714 2.6994 -2.3702 25 8 5.1229 2.1639 -3.6990 26 6 6.1971 0.2183 -1.5765 27 6 3.5346 -0.7321 0.0037 28 7 2.2891 -1.1328 0.0057 29 1 -0.3633 0.0057 1.0276 30 1 -0.3633 0.8872 -0.5187 31 1 -0.3633 -0.8926 -0.5091 32 1 1.9282 2.1194 -0.0004 33 1 4.5374 2.5457 0.3588 34 1 8.8775 0.0744 -0.7071 35 1 8.6694 0.7852 0.9115 36 1 9.9294 -1.8466 0.2709 37 1 9.7222 -1.1359 1.8896 38 1 8.7682 -2.4275 3.7025 39 1 8.3744 -4.6648 4.6457 40 1 8.2256 -9.0752 2.9673 41 1 7.9626 -8.1730 5.0198 42 1 8.8721 -6.3774 0.7491 43 1 9.2535 -4.1315 -0.1789 44 1 6.8812 2.9819 -0.4484 45 1 7.5599 2.1264 -1.9091 46 1 6.8556 0.1514 -2.4425 47 1 5.5771 -0.6662 -1.4300 48 1 4.4054 -1.3711 0.0071 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300018632691.mol2 49 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 01:18:53 Heat of formation + Delta-G solvation = 163.143886 kcal Electronic energy + Delta-G solvation = -34597.726714 eV Core-core repulsion = 29780.970040 eV Total energy + Delta-G solvation = -4816.756675 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 360.179 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -43.12520 -41.92670 -41.47000 -39.71248 -38.88862 -35.08238 -34.52578 -34.14265 -33.48329 -33.14065 -32.88129 -32.58083 -32.00175 -29.87723 -28.13113 -26.81254 -26.62904 -25.59111 -24.38323 -23.89021 -22.86681 -22.04162 -21.47179 -21.21577 -19.86423 -19.50477 -18.28361 -17.99814 -17.33023 -16.99743 -16.86426 -16.75633 -16.33425 -16.17741 -16.03286 -15.85423 -15.65103 -15.52583 -15.41648 -15.29485 -15.28904 -14.96869 -14.72666 -14.55480 -14.08559 -13.80568 -13.69130 -13.61438 -13.49510 -13.43816 -13.25893 -13.02733 -12.82815 -12.69856 -12.55523 -11.94751 -11.71752 -11.38134 -11.28102 -11.07352 -10.84824 -10.72226 -10.66593 -10.39072 -10.29414 -10.26588 -10.14992 -9.49936 -9.25232 -6.67709 -2.81829 -0.89330 -0.35721 0.92300 1.09684 1.61909 1.74224 1.94229 2.36751 2.74181 2.76070 2.82731 2.92214 3.13859 3.21148 3.26768 3.35789 3.44719 3.55733 3.60621 3.69433 3.81031 3.95675 4.05752 4.10428 4.22966 4.23736 4.26385 4.34688 4.35603 4.41473 4.53607 4.54603 4.57524 4.58839 4.60855 4.70109 4.73248 4.75742 4.79073 4.83729 4.88148 4.92609 4.94075 5.05039 5.06911 5.12833 5.24745 5.40195 5.74336 6.02499 6.27809 6.45734 6.71061 8.21077 8.47804 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.094 3.906 2 N -0.386 5.386 3 C 0.066 3.934 4 C -0.244 4.244 5 C 0.203 3.797 6 O -0.333 6.333 7 C 0.071 3.929 8 C 0.068 3.932 9 N -0.509 5.509 10 H 0.443 0.557 11 H 0.441 0.559 12 C 0.057 3.943 13 C -0.108 4.108 14 C -0.015 4.015 15 C -0.125 4.125 16 C 0.325 3.675 17 O -0.752 6.752 18 O -0.752 6.752 19 C -0.125 4.125 20 C -0.015 4.015 21 C -0.136 4.136 22 C -0.215 4.215 23 C 0.494 3.506 24 O -0.734 6.734 25 O -0.746 6.746 26 C -0.129 4.129 27 C 0.068 3.932 28 N -0.334 5.334 29 H 0.094 0.906 30 H 0.092 0.908 31 H 0.091 0.909 32 H 0.163 0.837 33 H 0.071 0.929 34 H 0.192 0.808 35 H 0.182 0.818 36 H 0.192 0.808 37 H 0.190 0.810 38 H 0.228 0.772 39 H 0.165 0.835 40 H 0.333 0.667 41 H 0.333 0.667 42 H 0.165 0.835 43 H 0.229 0.771 44 H 0.069 0.931 45 H 0.110 0.890 46 H 0.120 0.880 47 H 0.086 0.914 48 H 0.224 0.776 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.925 -4.731 13.157 26.852 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 -0.046 4.046 2 N -0.169 5.169 3 C -0.080 4.080 4 C -0.256 4.256 5 C 0.144 3.856 6 O -0.252 6.252 7 C 0.031 3.969 8 C -0.054 4.054 9 N -0.002 5.002 10 H 0.278 0.722 11 H 0.275 0.725 12 C -0.064 4.064 13 C -0.109 4.109 14 C -0.032 4.032 15 C -0.142 4.142 16 C 0.320 3.680 17 O -0.583 6.583 18 O -0.584 6.584 19 C -0.142 4.142 20 C -0.032 4.032 21 C -0.174 4.174 22 C -0.218 4.218 23 C 0.334 3.666 24 O -0.651 6.651 25 O -0.665 6.665 26 C -0.166 4.166 27 C -0.118 4.118 28 N -0.156 5.156 29 H 0.112 0.888 30 H 0.110 0.890 31 H 0.110 0.890 32 H 0.180 0.820 33 H 0.089 0.911 34 H 0.209 0.791 35 H 0.200 0.800 36 H 0.209 0.791 37 H 0.207 0.793 38 H 0.244 0.756 39 H 0.182 0.818 40 H 0.168 0.832 41 H 0.168 0.832 42 H 0.182 0.818 43 H 0.246 0.754 44 H 0.088 0.912 45 H 0.128 0.872 46 H 0.138 0.862 47 H 0.105 0.895 48 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 22.270 -4.062 12.503 25.860 hybrid contribution -1.741 -1.842 0.583 2.600 sum 20.529 -5.904 13.085 25.050 Atomic orbital electron populations 1.22092 0.72781 1.05144 1.04607 1.48649 1.07692 1.03373 1.57150 1.22451 0.92137 0.93548 0.99909 1.19980 0.93726 0.94799 1.17094 1.20688 0.83857 0.93081 0.87957 1.89542 1.24822 1.82089 1.28733 1.24179 0.90481 0.95886 0.86359 1.23388 0.92198 0.81406 1.08425 1.44106 1.18470 1.15921 1.21703 0.72223 0.72536 1.22873 0.84249 0.89413 1.09831 1.20465 1.00710 0.96734 0.92955 1.21996 0.92975 0.92121 0.96123 1.22173 1.01030 0.86631 1.04367 1.29211 1.07599 0.43048 0.88128 1.93355 1.97212 1.29536 1.38238 1.93354 1.97459 1.24630 1.42963 1.22182 1.00257 1.01842 0.89918 1.22013 0.93407 0.83889 1.03904 1.24241 0.94276 0.98195 1.00703 1.25647 0.96875 1.03192 0.96072 1.18452 0.83909 0.77646 0.86607 1.90592 1.28953 1.56484 1.89107 1.90604 1.76469 1.70126 1.29335 1.24755 0.98804 0.94387 0.98700 1.24066 0.95563 0.93516 0.98671 1.77186 1.02742 1.09442 1.26227 0.88795 0.88953 0.88989 0.81986 0.91139 0.79086 0.80031 0.79081 0.79298 0.75582 0.81797 0.83232 0.83243 0.81780 0.75436 0.91217 0.87193 0.86167 0.89525 0.75948 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 0.45 11.47 127.77 1.47 1.92 16 2 N -0.39 -4.71 4.01 -369.57 -1.48 -6.20 16 3 C 0.07 0.98 11.07 83.54 0.92 1.90 16 4 C -0.24 -2.29 4.89 -20.14 -0.10 -2.39 16 5 C 0.20 1.14 3.47 31.18 0.11 1.25 16 6 O -0.33 4.43 11.23 -148.98 -1.67 2.76 16 7 C 0.07 -1.59 2.07 -14.76 -0.03 -1.62 16 8 C 0.07 -3.16 5.67 86.31 0.49 -2.67 16 9 N -0.51 28.19 1.74 -517.93 -0.90 27.28 16 10 H 0.44 -24.61 8.52 -89.69 -0.76 -25.37 16 11 H 0.44 -25.02 8.64 -89.69 -0.77 -25.79 16 12 C 0.06 -3.33 5.50 85.56 0.47 -2.86 16 13 C -0.11 5.08 5.36 -19.80 -0.11 4.97 16 14 C -0.01 0.60 9.68 22.24 0.22 0.81 16 15 C -0.12 2.82 9.75 22.49 0.22 3.04 16 16 C 0.33 -3.96 9.80 22.82 0.22 -3.73 16 17 O -0.75 -11.47 17.25 -127.47 -2.20 -13.66 16 18 O -0.75 -11.43 17.25 -127.47 -2.20 -13.63 16 19 C -0.12 2.82 9.75 22.49 0.22 3.04 16 20 C -0.01 0.60 9.68 22.24 0.22 0.81 16 21 C -0.14 0.56 7.27 29.38 0.21 0.78 16 22 C -0.22 -2.36 1.62 -54.62 -0.09 -2.45 16 23 C 0.49 17.96 7.82 71.24 0.56 18.51 16 24 O -0.73 -33.15 16.97 19.06 0.32 -32.83 16 25 O -0.75 -33.46 17.98 19.06 0.34 -33.12 16 26 C -0.13 1.13 7.48 30.58 0.23 1.36 16 27 C 0.07 0.22 10.54 85.24 0.90 1.12 16 28 N -0.33 -3.53 12.58 -57.02 -0.72 -4.25 16 29 H 0.09 0.02 8.14 -2.39 -0.02 0.00 16 30 H 0.09 0.34 8.14 -2.39 -0.02 0.32 16 31 H 0.09 0.34 8.14 -2.39 -0.02 0.32 16 32 H 0.16 2.57 8.06 -2.91 -0.02 2.54 16 33 H 0.07 0.81 8.14 -2.39 -0.02 0.79 16 34 H 0.19 -10.07 8.14 -2.38 -0.02 -10.09 16 35 H 0.18 -9.41 8.14 -2.39 -0.02 -9.43 16 36 H 0.19 -12.29 8.08 -2.39 -0.02 -12.31 16 37 H 0.19 -12.08 8.08 -2.39 -0.02 -12.10 16 38 H 0.23 -11.07 8.06 -2.91 -0.02 -11.10 16 39 H 0.16 -2.81 7.77 -2.91 -0.02 -2.83 16 40 H 0.33 4.46 8.90 -74.05 -0.66 3.80 16 41 H 0.33 4.44 8.90 -74.06 -0.66 3.78 16 42 H 0.16 -2.80 7.77 -2.91 -0.02 -2.83 16 43 H 0.23 -11.23 8.06 -2.91 -0.02 -11.25 16 44 H 0.07 -0.14 8.10 -2.39 -0.02 -0.16 16 45 H 0.11 -0.54 7.89 -2.39 -0.02 -0.56 16 46 H 0.12 -1.15 7.89 -2.38 -0.02 -1.17 16 47 H 0.09 -0.97 5.86 -2.39 -0.01 -0.98 16 48 H 0.22 -2.53 7.03 -2.91 -0.02 -2.55 16 Total: 0.00 -161.23 408.36 -5.60 -166.83 By element: Atomic # 1 Polarization: -113.75 SS G_CDS: -3.22 Total: -116.97 kcal Atomic # 6 Polarization: 17.66 SS G_CDS: 6.13 Total: 23.79 kcal Atomic # 7 Polarization: 19.94 SS G_CDS: -3.10 Total: 16.83 kcal Atomic # 8 Polarization: -85.08 SS G_CDS: -5.40 Total: -90.48 kcal Total: -161.23 -5.60 -166.83 kcal The number of atoms in the molecule is 48 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. REAL300018632691.mol2 49 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 329.972 kcal (2) G-P(sol) polarization free energy of solvation -161.226 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.602 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -166.828 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.144 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds