Wall clock time and date at job start Mon Jan 13 2020 22:28:41 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 1.21924 * 1 3 3 O 1.21921 * 120.00273 * 2 1 4 4 C 1.50706 * 119.99915 * 179.97438 * 2 1 3 5 5 O 1.42898 * 109.46772 * 359.97438 * 4 2 1 6 6 C 1.35718 * 116.99710 * 180.02562 * 5 4 2 7 7 C 1.38997 * 119.91074 * 180.02562 * 6 5 4 8 8 C 1.37706 * 120.08664 * 180.02562 * 7 6 5 9 9 C 1.39731 * 119.91081 * 359.97438 * 8 7 6 10 10 C 1.47604 * 120.08586 * 180.02562 * 9 8 7 11 11 O 1.21580 * 119.99614 * 320.93110 * 10 9 8 12 12 N 1.34772 * 119.99733 * 140.93799 * 10 9 8 13 13 C 1.46895 * 120.47088 * 174.29242 * 12 10 9 14 14 C 1.53320 * 108.76859 * 124.49306 * 13 12 10 15 15 C 1.52764 * 109.10253 * 52.53541 * 14 13 12 16 16 C 1.53420 * 113.47546 * 73.23366 * 15 14 13 17 17 C 1.53841 * 86.96689 * 89.37827 * 16 15 14 18 18 C 1.53010 * 113.60081 * 139.72025 * 17 16 15 19 Xx 1.57004 * 109.46821 * 176.49649 * 18 17 16 20 19 O 1.42002 * 120.00209 * 359.97438 * 19 18 17 21 20 O 1.41994 * 119.99562 * 180.02562 * 19 18 17 22 21 C 1.53557 * 113.45371 * 171.07311 * 15 14 13 23 22 C 1.52767 * 113.00105 * 302.22157 * 15 14 13 24 23 C 1.46878 * 120.47879 * 354.26235 * 12 10 9 25 24 C 1.39736 * 119.82383 * 0.27673 * 9 8 7 26 25 C 1.37700 * 119.91074 * 359.42409 * 25 9 8 27 26 H 1.08999 * 109.46923 * 240.00418 * 4 2 1 28 27 H 1.08994 * 109.46941 * 119.99935 * 4 2 1 29 28 H 1.08004 * 119.95733 * 359.97362 * 7 6 5 30 29 H 1.07998 * 120.04122 * 180.02562 * 8 7 6 31 30 H 1.08999 * 109.58703 * 4.70675 * 13 12 10 32 31 H 1.09007 * 109.70456 * 244.34799 * 13 12 10 33 32 H 1.09007 * 109.53237 * 292.65308 * 14 13 12 34 33 H 1.08998 * 109.53749 * 172.42264 * 14 13 12 35 34 H 1.09001 * 113.63412 * 334.85447 * 16 15 14 36 35 H 1.09005 * 113.70767 * 203.90959 * 16 15 14 37 36 H 1.08997 * 113.60517 * 270.49977 * 17 16 15 38 37 H 1.08997 * 109.46889 * 56.49375 * 18 17 16 39 38 H 1.08999 * 109.47105 * 296.49401 * 18 17 16 40 39 H 0.96701 * 113.99576 * 0.02562 * 20 19 18 41 40 H 0.96707 * 113.99770 * 180.02562 * 21 19 18 42 41 H 1.08998 * 113.62876 * 156.10600 * 22 15 14 43 42 H 1.09004 * 113.68276 * 25.09956 * 22 15 14 44 43 H 1.08996 * 109.52813 * 177.66283 * 23 15 14 45 44 H 1.08996 * 109.52814 * 297.88718 * 23 15 14 46 45 H 1.09000 * 109.58695 * 355.28955 * 24 12 10 47 46 H 1.09009 * 109.58377 * 115.57571 * 24 12 10 48 47 H 1.08000 * 120.04149 * 179.70713 * 25 9 8 49 48 H 1.07998 * 119.95933 * 180.29470 * 26 25 9 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 1.8289 1.0558 0.0000 4 6 1.9728 -1.3052 0.0006 5 8 1.0441 -2.3912 0.0017 6 6 1.5628 -3.6454 0.0029 7 6 0.7143 -4.7463 0.0034 8 6 1.2367 -6.0205 0.0051 9 6 2.6217 -6.2057 0.0058 10 6 3.1858 -7.5697 0.0071 11 8 2.6624 -8.4433 0.6712 12 7 4.2811 -7.8465 -0.7278 13 6 4.9246 -9.1640 -0.6384 14 6 5.0078 -9.7689 -2.0448 15 6 5.6694 -8.7618 -2.9838 16 6 7.1797 -8.6157 -2.7573 17 6 7.3599 -9.7553 -3.7749 18 6 8.5349 -9.5422 -4.7315 19 8 7.7926 -11.8930 -5.5277 20 8 9.7129 -10.8351 -6.6423 21 6 6.0011 -9.3418 -4.3664 22 6 4.9307 -7.4259 -3.0427 23 6 4.8480 -6.8356 -1.6301 24 6 3.4712 -5.0962 0.0105 25 6 2.9410 -3.8254 0.0026 26 1 2.5993 -1.3625 0.8906 27 1 2.5994 -1.3633 -0.8893 28 1 -0.3561 -4.6023 0.0033 29 1 0.5768 -6.8754 0.0052 30 1 4.3345 -9.8160 0.0055 31 1 5.9284 -9.0556 -0.2273 32 1 4.0039 -9.9966 -2.4035 33 1 5.6011 -10.6827 -2.0141 34 1 7.4974 -8.8768 -1.7479 35 1 7.5831 -7.6608 -3.0946 36 1 7.3560 -10.7477 -3.3240 37 1 9.4509 -9.4050 -4.1569 38 1 8.3518 -8.6569 -5.3403 39 1 7.1276 -11.7753 -4.8357 40 1 9.7255 -11.6467 -7.1679 41 1 6.0769 -8.5878 -5.1498 42 1 5.3726 -10.1863 -4.6492 43 1 5.4714 -6.7389 -3.6936 44 1 3.9246 -7.5826 -3.4316 45 1 4.2073 -5.9538 -1.6395 46 1 5.8454 -6.5590 -1.2883 47 1 4.5422 -5.2353 0.0158 48 1 3.5969 -2.9674 0.0014 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850805.mol2 49 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 22:28:41 Heat of formation + Delta-G solvation = -106.709313 kcal Electronic energy + Delta-G solvation = -32778.617723 eV Core-core repulsion = 28032.436985 eV Total energy + Delta-G solvation = -4746.180737 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.180 amu Computer time = 1.79 seconds Orbital eigenvalues (eV) -42.12814 -41.32773 -40.48701 -39.50249 -37.95406 -37.20155 -35.07894 -33.37983 -32.82569 -32.62856 -32.26963 -31.99954 -31.13158 -29.18107 -28.57181 -26.92399 -25.29245 -24.78549 -23.76515 -23.32362 -21.78107 -20.89901 -20.41436 -19.35283 -19.01311 -18.18863 -17.55936 -17.26856 -17.02912 -16.75078 -16.28824 -16.07318 -15.81672 -15.70935 -15.53797 -15.49728 -15.41017 -15.34363 -15.06707 -14.82479 -14.77148 -14.43768 -14.23610 -13.94264 -13.82913 -13.47475 -13.43445 -13.37809 -13.13035 -12.93518 -12.37007 -12.29443 -12.17063 -11.97249 -11.92386 -11.42026 -11.36801 -11.18806 -11.15814 -10.88277 -10.83921 -10.57622 -10.45589 -10.08783 -9.84973 -9.83451 -9.66199 -9.22593 -6.58325 -1.82367 -0.05841 0.26276 1.66447 1.98231 2.20129 2.68477 2.79629 2.88806 3.12084 3.23814 3.44286 3.48267 3.60145 3.66342 3.77444 3.81711 3.88657 3.93331 3.98238 4.13849 4.16266 4.26519 4.29065 4.37971 4.38980 4.43098 4.45042 4.52031 4.60741 4.66369 4.72427 4.78159 4.85982 4.89237 4.92781 5.00883 5.04559 5.11964 5.14188 5.16306 5.23433 5.28283 5.38802 5.41731 5.58424 5.65732 6.32009 6.38870 6.40575 6.88449 7.10009 7.75822 8.11276 Molecular weight = 349.18amu Principal moments of inertia in cm(-1) A = 0.015620 B = 0.002124 C = 0.001939 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1792.089762 B =13178.921084 C =14439.616563 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.475 3.525 3 O -0.723 6.723 4 C 0.019 3.981 5 O -0.315 6.315 6 C 0.131 3.869 7 C -0.174 4.174 8 C -0.027 4.027 9 C -0.188 4.188 10 C 0.567 3.433 11 O -0.584 6.584 12 N -0.599 5.599 13 C 0.109 3.891 14 C -0.110 4.110 15 C -0.075 4.075 16 C -0.079 4.079 17 C -0.176 4.176 18 C 0.359 3.641 19 O -0.782 6.782 20 O -0.721 6.721 21 C -0.133 4.133 22 C -0.117 4.117 23 C 0.085 3.915 24 C -0.026 4.026 25 C -0.220 4.220 26 H 0.090 0.910 27 H 0.095 0.905 28 H 0.132 0.868 29 H 0.140 0.860 30 H 0.068 0.932 31 H 0.101 0.899 32 H 0.051 0.949 33 H 0.097 0.903 34 H 0.114 0.886 35 H 0.135 0.865 36 H 0.137 0.863 37 H 0.183 0.817 38 H 0.177 0.823 39 H 0.309 0.691 40 H 0.334 0.666 41 H 0.112 0.888 42 H 0.065 0.935 43 H 0.111 0.889 44 H 0.051 0.949 45 H 0.090 0.910 46 H 0.109 0.891 47 H 0.172 0.828 48 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.906 -22.342 -4.079 30.200 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 -0.634 6.634 2 C 0.313 3.687 3 O -0.642 6.642 4 C -0.058 4.058 5 O -0.228 6.228 6 C 0.084 3.916 7 C -0.192 4.192 8 C -0.046 4.046 9 C -0.192 4.192 10 C 0.357 3.643 11 O -0.465 6.465 12 N -0.331 5.331 13 C -0.013 4.013 14 C -0.148 4.148 15 C -0.075 4.075 16 C -0.115 4.115 17 C -0.193 4.193 18 C 0.319 3.681 19 O -0.611 6.611 20 O -0.554 6.554 21 C -0.170 4.170 22 C -0.155 4.155 23 C -0.036 4.036 24 C -0.044 4.044 25 C -0.238 4.238 26 H 0.108 0.892 27 H 0.113 0.887 28 H 0.150 0.850 29 H 0.158 0.842 30 H 0.086 0.914 31 H 0.119 0.881 32 H 0.069 0.931 33 H 0.115 0.885 34 H 0.132 0.868 35 H 0.153 0.847 36 H 0.154 0.846 37 H 0.201 0.799 38 H 0.195 0.805 39 H 0.142 0.858 40 H 0.168 0.832 41 H 0.130 0.870 42 H 0.084 0.916 43 H 0.129 0.871 44 H 0.070 0.930 45 H 0.108 0.892 46 H 0.127 0.873 47 H 0.189 0.811 48 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges 19.754 -21.810 -3.861 29.679 hybrid contribution -0.911 -0.983 -0.283 1.369 sum 18.844 -22.793 -4.144 29.863 Atomic orbital electron populations 1.90632 1.19914 1.91208 1.61596 1.18899 0.86492 0.87560 0.75789 1.90659 1.74373 1.35023 1.64145 1.23688 0.92916 0.85999 1.03220 1.86242 1.36859 1.12617 1.87068 1.19991 0.93805 0.84785 0.93031 1.20490 1.00353 0.90190 1.08210 1.20976 0.94395 0.95789 0.93424 1.19762 0.94210 0.93299 1.11900 1.18306 0.79962 0.87119 0.78895 1.90757 1.61427 1.49099 1.45208 1.48006 1.27419 1.15741 1.41892 1.21746 0.98669 0.83006 0.97849 1.21710 1.01206 0.98393 0.93482 1.21424 0.95057 0.95430 0.95559 1.23385 0.93790 0.96399 0.97951 1.24270 0.93870 1.04410 0.96784 1.33082 1.03784 0.53581 0.77617 1.94148 1.54092 1.55503 1.57356 1.93243 1.62108 1.38580 1.61441 1.23393 0.94887 1.01775 0.96959 1.21903 1.01211 0.96098 0.96270 1.22473 1.00968 0.90949 0.89251 1.21366 1.00886 0.89334 0.92843 1.21462 0.92966 0.99961 1.09459 0.89162 0.88666 0.85025 0.84246 0.91386 0.88143 0.93060 0.88493 0.86802 0.84652 0.84573 0.79907 0.80542 0.85840 0.83168 0.87019 0.91564 0.87093 0.92991 0.89219 0.87300 0.81120 0.83347 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 O -0.72 -51.95 17.40 25.16 0.44 -51.51 16 2 C 0.47 30.63 8.13 71.24 0.58 31.21 16 3 O -0.72 -50.32 18.00 19.05 0.34 -49.98 16 4 C 0.02 0.86 5.29 71.24 0.38 1.24 16 5 O -0.32 -14.43 9.66 -71.42 -0.69 -15.12 16 6 C 0.13 4.48 6.70 22.63 0.15 4.63 16 7 C -0.17 -5.34 9.97 22.33 0.22 -5.12 16 8 C -0.03 -0.70 9.62 22.50 0.22 -0.48 16 9 C -0.19 -4.20 5.17 -20.08 -0.10 -4.30 16 10 C 0.57 12.10 7.32 86.72 0.63 12.74 16 11 O -0.58 -17.29 16.31 -3.97 -0.06 -17.36 16 12 N -0.60 -6.85 2.94 -822.28 -2.42 -9.26 16 13 C 0.11 0.83 6.29 86.41 0.54 1.37 16 14 C -0.11 -0.40 5.20 30.62 0.16 -0.24 16 15 C -0.07 0.13 0.76 -52.01 -0.04 0.09 16 16 C -0.08 0.76 6.42 31.02 0.20 0.96 16 17 C -0.18 0.92 2.48 -10.22 -0.03 0.89 16 18 C 0.36 -1.39 9.52 71.99 0.69 -0.71 16 19 O -0.78 -22.50 17.75 -127.47 -2.26 -24.76 16 20 O -0.72 -21.21 17.78 -127.47 -2.27 -23.48 16 21 C -0.13 0.16 6.57 31.07 0.20 0.36 16 22 C -0.12 -0.13 5.26 30.62 0.16 0.03 16 23 C 0.08 0.36 4.76 86.41 0.41 0.78 16 24 C -0.03 -0.49 7.33 22.50 0.16 -0.32 16 25 C -0.22 -5.57 9.01 22.32 0.20 -5.37 16 26 H 0.09 3.64 7.65 -2.39 -0.02 3.62 16 27 H 0.10 3.74 7.65 -2.39 -0.02 3.72 16 28 H 0.13 4.07 8.06 -2.91 -0.02 4.04 16 29 H 0.14 3.37 8.05 -2.91 -0.02 3.35 16 30 H 0.07 0.97 6.97 -2.39 -0.02 0.95 16 31 H 0.10 0.16 7.42 -2.38 -0.02 0.14 16 32 H 0.05 0.49 8.14 -2.38 -0.02 0.47 16 33 H 0.10 0.06 7.31 -2.39 -0.02 0.04 16 34 H 0.11 -1.27 7.32 -2.39 -0.02 -1.29 16 35 H 0.14 -2.10 8.04 -2.38 -0.02 -2.12 16 36 H 0.14 -0.38 6.44 -2.39 -0.02 -0.40 16 37 H 0.18 -2.24 8.14 -2.39 -0.02 -2.26 16 38 H 0.18 -1.97 7.88 -2.39 -0.02 -1.98 16 39 H 0.31 5.89 6.22 -74.06 -0.46 5.43 16 40 H 0.33 10.06 9.20 -74.05 -0.68 9.38 16 41 H 0.11 -0.41 7.87 -2.39 -0.02 -0.43 16 42 H 0.07 0.30 8.04 -2.39 -0.02 0.28 16 43 H 0.11 -0.45 8.12 -2.39 -0.02 -0.47 16 44 H 0.05 0.37 8.14 -2.39 -0.02 0.35 16 45 H 0.09 0.71 4.54 -2.39 -0.01 0.70 16 46 H 0.11 -0.26 8.05 -2.38 -0.02 -0.28 16 47 H 0.17 1.68 6.48 -2.91 -0.02 1.66 16 48 H 0.15 3.37 6.28 -2.91 -0.02 3.35 16 Total: -1.00 -121.77 387.64 -3.71 -125.48 By element: Atomic # 1 Polarization: 29.78 SS G_CDS: -1.53 Total: 28.25 kcal Atomic # 6 Polarization: 32.99 SS G_CDS: 4.74 Total: 37.74 kcal Atomic # 7 Polarization: -6.85 SS G_CDS: -2.42 Total: -9.26 kcal Atomic # 8 Polarization: -177.71 SS G_CDS: -4.50 Total: -182.21 kcal Total: -121.77 -3.71 -125.48 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. REAL300009850805.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 18.774 kcal (2) G-P(sol) polarization free energy of solvation -121.772 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -102.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.711 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.483 kcal (6) G-S(sol) free energy of system = (1) + (5) -106.709 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.79 seconds