Wall clock time and date at job start Mon Jan 13 2020 20:49:15 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 C 1.52999 * 1 3 3 C 1.53004 * 110.43850 * 2 1 4 4 O 1.44316 * 110.39098 * 122.35420 * 2 1 3 5 Xx 1.43475 * 104.66146 * 142.48262 * 4 2 1 6 5 C 1.56997 * 127.55340 * 140.39260 * 5 4 2 7 6 C 1.52999 * 109.47122 * 180.02562 * 6 5 4 8 7 C 1.53037 * 109.46113 * 174.99984 * 7 6 5 9 8 C 1.53197 * 109.31401 * 181.37194 * 8 7 6 10 9 N 1.46927 * 108.77257 * 305.36222 * 9 8 7 11 10 C 1.34773 * 120.63413 * 233.58683 * 10 9 8 12 11 O 1.21535 * 119.99590 * 7.76780 * 11 10 9 13 12 C 1.48033 * 120.00356 * 187.77063 * 11 10 9 14 13 C 1.39397 * 119.59653 * 189.69042 * 13 11 10 15 14 C 1.38346 * 119.18360 * 179.76303 * 14 13 11 16 15 C 1.39689 * 118.38546 * 0.46365 * 15 14 13 17 16 C 1.48360 * 120.43924 * 179.80120 * 16 15 14 18 17 N 1.32904 * 126.66828 * 179.71871 * 17 16 15 19 18 N 1.28933 * 107.54270 * 179.97438 * 18 17 16 20 19 N 1.28733 * 109.12161 * 359.97438 * 19 18 17 21 20 N 1.28926 * 109.12478 * 359.97438 * 20 19 18 22 21 C 1.39716 * 119.12400 * 359.51655 * 16 15 14 23 22 N 1.31315 * 120.73559 * 0.25975 * 22 16 15 24 23 C 1.46926 * 118.73876 * 53.86121 * 10 9 8 25 24 C 1.53045 * 109.44613 * 295.06047 * 7 6 5 26 25 O 1.43471 * 104.88963 * 320.65599 * 5 4 2 27 26 C 1.43958 * 104.84660 * 39.29395 * 26 5 4 28 27 C 1.52997 * 110.52867 * 217.70860 * 27 26 5 29 28 C 1.52998 * 110.31830 * 95.38685 * 27 26 5 30 29 H 1.08998 * 109.47446 * 299.09713 * 1 2 3 31 30 H 1.09001 * 109.47321 * 59.09632 * 1 2 3 32 31 H 1.09000 * 109.47221 * 179.09321 * 1 2 3 33 32 H 1.09000 * 109.47080 * 180.90340 * 3 2 1 34 33 H 1.08996 * 109.46954 * 300.90340 * 3 2 1 35 34 H 1.08998 * 109.47010 * 60.90005 * 3 2 1 36 35 H 1.08991 * 109.47459 * 59.99937 * 6 5 4 37 36 H 1.09008 * 109.47086 * 300.00146 * 6 5 4 38 37 H 1.09004 * 109.46379 * 55.02481 * 7 6 5 39 38 H 1.09000 * 109.50155 * 61.41793 * 8 7 6 40 39 H 1.09001 * 109.49524 * 301.31944 * 8 7 6 41 40 H 1.09000 * 109.58707 * 185.57951 * 9 8 7 42 41 H 1.08997 * 109.58373 * 65.14643 * 9 8 7 43 42 H 1.08005 * 120.40973 * 0.02660 * 14 13 11 44 43 H 1.07998 * 120.80928 * 180.25502 * 15 14 13 45 44 H 1.07996 * 119.63003 * 180.27488 * 22 16 15 46 45 H 1.09001 * 109.58861 * 65.92420 * 24 10 9 47 46 H 1.08998 * 109.59172 * 186.35362 * 24 10 9 48 47 H 1.08997 * 109.49184 * 298.56974 * 25 7 6 49 48 H 1.08997 * 109.49555 * 58.66979 * 25 7 6 50 49 H 1.09005 * 109.47351 * 175.40302 * 28 27 26 51 50 H 1.09007 * 109.46818 * 295.40091 * 28 27 26 52 51 H 1.08998 * 109.47459 * 55.40522 * 28 27 26 53 52 H 1.08997 * 109.47251 * 304.72338 * 29 27 26 54 53 H 1.09005 * 109.46891 * 64.72052 * 29 27 26 55 54 H 1.08994 * 109.47219 * 184.72115 * 29 27 26 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 6 1.5300 0.0000 0.0000 3 6 2.0643 1.4337 0.0000 4 8 2.0328 -0.7239 1.1427 5 6 4.5597 -1.6303 1.3927 6 6 5.5070 -2.4238 0.4906 7 6 6.8802 -2.5265 1.1582 8 6 7.8355 -3.2919 0.2370 9 7 7.2303 -4.5875 -0.1004 10 6 7.9066 -5.7353 0.1032 11 8 8.9664 -5.7187 0.6979 12 6 7.3588 -7.0161 -0.3974 13 6 7.9530 -8.2167 -0.0119 14 6 7.4310 -9.4090 -0.4809 15 6 6.3274 -9.3600 -1.3359 16 6 5.7338 -10.6107 -1.8693 17 7 4.6868 -10.7086 -2.6821 18 7 4.4888 -11.9618 -2.9115 19 7 5.3702 -12.6514 -2.2752 20 7 6.1469 -11.8508 -1.6288 21 6 5.7863 -8.1180 -1.6774 22 7 6.3067 -7.0074 -1.2083 23 6 5.8760 -4.6077 -0.6699 24 6 4.9405 -3.8278 0.2666 25 8 2.8275 -1.8603 -0.6605 26 6 2.0675 -0.7738 -1.2211 27 6 0.9090 -1.3088 -2.0652 28 6 2.9710 0.1258 -2.0667 29 1 -0.3634 0.4997 0.8979 30 1 -0.3634 0.5278 -0.8818 31 1 -0.3634 -1.0275 -0.0163 32 1 3.1540 1.4154 -0.0162 33 1 1.6966 1.9584 -0.8817 34 1 1.7228 1.9487 0.8979 35 1 4.3905 -2.1822 2.3172 36 1 5.0043 -0.6622 1.6237 37 1 5.6065 -1.9152 -0.4683 38 1 6.7855 -3.0569 2.1057 39 1 7.2727 -1.5257 1.3386 40 1 8.7845 -3.4540 0.7481 41 1 8.0023 -2.7180 -0.6745 42 1 8.8078 -8.2164 0.6483 43 1 7.8681 -10.3544 -0.1957 44 1 4.9304 -8.0708 -2.3342 45 1 5.8862 -4.1389 -1.6539 46 1 5.5316 -5.6381 -0.7573 47 1 4.8641 -4.3459 1.2225 48 1 3.9525 -3.7533 -0.1875 49 1 0.2982 -0.4758 -2.4134 50 1 1.3052 -1.8523 -2.9230 51 1 0.2982 -1.9793 -1.4607 52 1 3.8126 0.4657 -1.4633 53 1 3.3421 -0.4352 -2.9245 54 1 2.4020 0.9878 -2.4150 There are 75 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 75 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 REAL300019958711.mol2 55 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 20:49:15 Heat of formation + Delta-G solvation = 124.159079 kcal Electronic energy + Delta-G solvation = -38440.258866 eV Core-core repulsion = 33454.403597 eV Total energy + Delta-G solvation = -4985.855268 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 386.220 amu Computer time = 4.76 seconds Orbital eigenvalues (eV) -43.50934 -41.99258 -40.42351 -39.03487 -38.82386 -35.41243 -34.34449 -33.65269 -33.32370 -32.90101 -32.16026 -31.46828 -30.79237 -29.89981 -29.44852 -29.12368 -26.40964 -26.25311 -25.07925 -24.31660 -24.04419 -22.90269 -22.74784 -22.30608 -21.79824 -20.64291 -18.58149 -18.46407 -18.05368 -17.47397 -16.78240 -16.65974 -16.52884 -16.49022 -16.16761 -15.95220 -15.87586 -15.33376 -15.27843 -15.20795 -14.94302 -14.84398 -14.51266 -14.40687 -14.18002 -14.13239 -13.76403 -13.67832 -13.41009 -13.37317 -13.18716 -13.07944 -12.94754 -12.86142 -12.75908 -12.39999 -12.27062 -12.24233 -12.09631 -11.90362 -11.83840 -11.69972 -11.65101 -11.53058 -11.47781 -11.43476 -10.93052 -10.91186 -10.74514 -10.08265 -9.79092 -9.72791 -9.46271 -9.41853 -9.02339 -5.40037 -1.84146 -0.65699 0.06719 1.39331 1.83493 1.96305 2.15029 2.80157 2.80686 2.91860 3.24346 3.35649 3.44063 3.54952 3.66703 3.75637 3.83542 3.91772 3.93759 4.01914 4.08537 4.08831 4.18199 4.24526 4.33887 4.34193 4.36510 4.40864 4.57273 4.63923 4.64997 4.66497 4.71873 4.74043 4.75188 4.80137 4.83478 4.85932 4.86443 4.87386 4.93461 5.07872 5.08346 5.09273 5.17897 5.19134 5.24630 5.27466 5.33188 5.39874 5.44497 5.48724 5.59338 5.69034 5.76320 6.02636 6.16649 6.26268 6.48175 6.80302 6.98345 8.78392 Molecular weight = 386.22amu Principal moments of inertia in cm(-1) A = 0.009290 B = 0.002090 C = 0.001777 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3013.384356 B =13391.309876 C =15751.170475 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.145 3.855 3 C -0.142 4.142 4 O -0.663 6.663 5 C 0.379 3.621 6 C -0.139 4.139 7 C -0.099 4.099 8 C 0.105 3.895 9 N -0.590 5.590 10 C 0.581 3.419 11 O -0.557 6.557 12 C 0.052 3.948 13 C -0.096 4.096 14 C -0.059 4.059 15 C -0.010 4.010 16 C 0.086 3.914 17 N -0.380 5.380 18 N -0.206 5.206 19 N -0.206 5.206 20 N -0.381 5.381 21 C 0.115 3.885 22 N -0.434 5.434 23 C 0.075 3.925 24 C -0.131 4.131 25 O -0.606 6.606 26 C 0.137 3.863 27 C -0.149 4.149 28 C -0.142 4.142 29 H 0.054 0.946 30 H 0.072 0.928 31 H 0.038 0.962 32 H 0.068 0.932 33 H 0.070 0.930 34 H 0.055 0.945 35 H 0.166 0.834 36 H 0.194 0.806 37 H 0.124 0.876 38 H 0.094 0.906 39 H 0.142 0.858 40 H 0.102 0.898 41 H 0.092 0.908 42 H 0.170 0.830 43 H 0.150 0.850 44 H 0.168 0.832 45 H 0.067 0.933 46 H 0.134 0.866 47 H 0.071 0.929 48 H 0.079 0.921 49 H 0.073 0.927 50 H 0.052 0.948 51 H 0.037 0.963 52 H 0.068 0.932 53 H 0.053 0.947 54 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.175 34.405 10.211 36.416 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 -0.207 4.207 2 C 0.089 3.911 3 C -0.199 4.199 4 O -0.605 6.605 5 C 0.341 3.659 6 C -0.157 4.157 7 C -0.136 4.136 8 C -0.015 4.015 9 N -0.321 5.321 10 C 0.368 3.632 11 O -0.435 6.435 12 C -0.086 4.086 13 C -0.116 4.116 14 C -0.087 4.087 15 C -0.015 4.015 16 C -0.193 4.193 17 N -0.244 5.244 18 N -0.197 5.197 19 N -0.197 5.197 20 N -0.246 5.246 21 C -0.046 4.046 22 N -0.146 5.146 23 C -0.048 4.048 24 C -0.169 4.169 25 O -0.547 6.547 26 C 0.080 3.920 27 C -0.206 4.206 28 C -0.199 4.199 29 H 0.073 0.927 30 H 0.091 0.909 31 H 0.057 0.943 32 H 0.087 0.913 33 H 0.089 0.911 34 H 0.074 0.926 35 H 0.184 0.816 36 H 0.211 0.789 37 H 0.141 0.859 38 H 0.112 0.888 39 H 0.160 0.840 40 H 0.120 0.880 41 H 0.110 0.890 42 H 0.188 0.812 43 H 0.167 0.833 44 H 0.185 0.815 45 H 0.086 0.914 46 H 0.150 0.850 47 H 0.090 0.910 48 H 0.097 0.903 49 H 0.092 0.908 50 H 0.071 0.929 51 H 0.057 0.943 52 H 0.087 0.913 53 H 0.072 0.928 54 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 6.243 33.849 10.269 35.919 hybrid contribution -0.782 -0.992 -0.511 1.363 sum 5.461 32.856 9.758 34.707 Atomic orbital electron populations 1.22439 0.95935 1.00885 1.01426 1.22972 0.91014 0.89462 0.87653 1.22440 1.01983 0.93798 1.01711 1.94879 1.77157 1.60454 1.27974 1.32902 0.42843 1.06542 0.83570 1.22505 0.92891 0.96940 1.03394 1.22057 0.87610 1.04891 0.99078 1.21914 0.97190 0.81895 1.00540 1.48043 1.17025 1.05621 1.61382 1.17694 0.83654 0.83143 0.78707 1.90752 1.23495 1.86511 1.42768 1.21402 0.94468 0.94702 0.97982 1.22083 1.00304 0.90166 0.99064 1.21724 0.93272 1.00041 0.93684 1.18841 0.95772 0.90133 0.96766 1.24219 0.97808 0.93722 1.03590 1.74841 1.17665 1.13773 1.18160 1.77923 1.22100 0.97183 1.22523 1.77913 1.03893 1.27184 1.10741 1.74826 1.25998 1.00062 1.23667 1.22915 0.98995 0.85880 0.96827 1.67653 1.09132 1.28243 1.09535 1.23004 0.79570 1.06469 0.95709 1.22119 0.99800 0.94124 1.00886 1.94796 1.69355 1.42561 1.47949 1.23051 0.91916 0.90971 0.86030 1.22449 0.98787 1.00859 0.98552 1.22439 0.99622 0.99333 0.98479 0.92738 0.90899 0.94333 0.91349 0.91101 0.92571 0.81605 0.78896 0.85863 0.88752 0.83957 0.87951 0.89035 0.81245 0.83261 0.81491 0.91449 0.84992 0.91045 0.90254 0.90850 0.92876 0.94346 0.91330 0.92806 0.91065 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.15 -3.66 7.79 71.98 0.56 -3.10 16 2 C 0.15 3.68 1.57 -10.38 -0.02 3.66 16 3 C -0.14 -2.45 7.79 71.98 0.56 -1.89 16 4 O -0.66 -20.70 14.24 -125.78 -1.79 -22.49 16 5 C 0.38 0.40 9.74 71.98 0.70 1.10 16 6 C -0.14 -0.46 2.11 -10.77 -0.02 -0.49 16 7 C -0.10 0.16 5.36 30.67 0.16 0.32 16 8 C 0.11 0.80 6.44 86.36 0.56 1.36 16 9 N -0.59 -10.09 2.97 -821.24 -2.44 -12.53 16 10 C 0.58 14.20 7.65 86.84 0.66 14.86 16 11 O -0.56 -15.29 15.78 -3.83 -0.06 -15.35 16 12 C 0.05 1.50 6.58 41.87 0.28 1.77 16 13 C -0.10 -2.75 9.61 22.57 0.22 -2.53 16 14 C -0.06 -2.06 9.82 22.65 0.22 -1.84 16 15 C -0.01 -0.39 5.90 -19.87 -0.12 -0.51 16 16 C 0.09 4.58 7.94 137.37 1.09 5.67 16 17 N -0.38 -21.93 12.17 -52.26 -0.64 -22.57 16 18 N -0.21 -12.68 13.45 37.02 0.50 -12.19 16 19 N -0.21 -12.66 13.45 37.02 0.50 -12.16 16 20 N -0.38 -21.92 12.22 -52.26 -0.64 -22.56 16 21 C 0.11 4.15 10.87 85.13 0.93 5.07 16 22 N -0.43 -13.20 6.10 -184.12 -1.12 -14.32 16 23 C 0.07 1.38 5.91 86.51 0.51 1.89 16 24 C -0.13 -1.82 5.30 30.82 0.16 -1.65 16 25 O -0.61 -17.86 11.82 -125.78 -1.49 -19.35 16 26 C 0.14 3.48 1.56 -10.38 -0.02 3.46 16 27 C -0.15 -3.78 7.78 71.98 0.56 -3.22 16 28 C -0.14 -2.51 7.77 71.98 0.56 -1.95 16 29 H 0.05 1.30 8.14 -2.39 -0.02 1.28 16 30 H 0.07 1.38 7.00 -2.39 -0.02 1.37 16 31 H 0.04 1.09 6.60 -2.39 -0.02 1.08 16 32 H 0.07 0.96 6.61 -2.39 -0.02 0.95 16 33 H 0.07 0.96 7.00 -2.39 -0.02 0.94 16 34 H 0.06 0.97 8.14 -2.39 -0.02 0.96 16 35 H 0.17 -0.72 8.14 -2.39 -0.02 -0.74 16 36 H 0.19 -1.99 8.14 -2.38 -0.02 -2.01 16 37 H 0.12 0.58 8.14 -2.38 -0.02 0.56 16 38 H 0.09 -0.18 8.14 -2.39 -0.02 -0.20 16 39 H 0.14 -1.48 8.14 -2.39 -0.02 -1.50 16 40 H 0.10 0.98 7.00 -2.39 -0.02 0.96 16 41 H 0.09 0.48 8.14 -2.39 -0.02 0.46 16 42 H 0.17 4.08 7.66 -2.91 -0.02 4.06 16 43 H 0.15 5.13 7.95 -2.91 -0.02 5.10 16 44 H 0.17 6.13 7.89 -2.91 -0.02 6.10 16 45 H 0.07 1.29 8.14 -2.39 -0.02 1.27 16 46 H 0.13 3.28 4.00 -68.57 -0.27 3.00 16 47 H 0.07 0.93 8.14 -2.39 -0.02 0.91 16 48 H 0.08 1.75 6.25 -2.39 -0.01 1.74 16 49 H 0.07 1.46 6.90 -2.38 -0.02 1.44 16 50 H 0.05 1.35 8.14 -2.38 -0.02 1.33 16 51 H 0.04 1.12 6.72 -2.39 -0.02 1.11 16 52 H 0.07 0.99 6.72 -2.39 -0.02 0.98 16 53 H 0.05 1.00 8.14 -2.38 -0.02 0.99 16 54 H 0.07 1.00 6.90 -2.39 -0.02 0.98 16 Total: -1.00 -98.06 422.61 -0.35 -98.41 By element: Atomic # 1 Polarization: 33.85 SS G_CDS: -0.74 Total: 33.11 kcal Atomic # 6 Polarization: 14.43 SS G_CDS: 7.56 Total: 21.99 kcal Atomic # 7 Polarization: -92.48 SS G_CDS: -3.84 Total: -96.32 kcal Atomic # 8 Polarization: -53.86 SS G_CDS: -3.34 Total: -57.19 kcal Total: -98.06 -0.35 -98.41 kcal The number of atoms in the molecule is 54 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. REAL300019958711.mol2 55 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 222.569 kcal (2) G-P(sol) polarization free energy of solvation -98.057 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.511 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.352 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.410 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.159 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.76 seconds