Wall clock time and date at job start Fri Jan 17 2020 01:10:31 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 1.21918 * 1 3 3 O 1.21925 * 120.00229 * 2 1 4 4 C 1.50701 * 119.99836 * 179.97438 * 2 1 3 5 5 C 1.53005 * 109.47038 * 353.62970 * 4 2 1 6 6 H 1.09001 * 109.46961 * 53.79900 * 5 4 2 7 7 C 1.53000 * 109.46813 * 173.80332 * 5 4 2 8 8 O 1.42893 * 109.47254 * 55.00015 * 7 5 4 9 9 C 1.42901 * 113.99957 * 179.97438 * 8 7 5 10 10 C 1.50706 * 109.47317 * 180.02562 * 9 8 7 11 11 C 1.38235 * 119.99678 * 269.72692 * 10 9 8 12 12 C 1.38233 * 119.99886 * 179.76416 * 11 10 9 13 13 C 1.38237 * 119.99815 * 0.48685 * 12 11 10 14 14 C 1.38240 * 119.99970 * 359.78471 * 13 12 11 15 15 C 1.38225 * 120.00146 * 89.99801 * 10 9 8 16 16 N 1.46897 * 109.46837 * 293.80124 * 5 4 2 17 17 H 1.00901 * 109.47404 * 295.04256 * 16 5 4 18 18 H 1.00906 * 109.47595 * 55.04187 * 16 5 4 19 19 C 1.46907 * 109.47070 * 175.04230 * 16 5 4 20 20 C 1.50704 * 109.47142 * 185.26300 * 19 16 5 21 21 C 1.38368 * 119.87480 * 269.72582 * 20 19 16 22 22 C 1.37979 * 120.11816 * 179.76984 * 21 20 19 23 23 C 1.39398 * 119.87341 * 0.52425 * 22 21 20 24 Xx 1.57000 * 120.11695 * 179.70336 * 23 22 21 25 24 O 1.41994 * 119.99816 * 180.02562 * 24 23 22 26 25 O 1.42003 * 120.00201 * 0.02612 * 24 23 22 27 26 C 1.39382 * 119.75780 * 359.72696 * 23 22 21 28 27 C 1.37973 * 119.88173 * 0.02562 * 27 23 22 29 28 H 1.08999 * 109.47097 * 233.62719 * 4 2 1 30 29 H 1.09005 * 109.46727 * 113.62668 * 4 2 1 31 30 H 1.09002 * 109.46419 * 175.00081 * 7 5 4 32 31 H 1.08994 * 109.47313 * 294.99371 * 7 5 4 33 32 H 1.08998 * 109.47414 * 299.99601 * 9 8 7 34 33 H 1.09000 * 109.47168 * 60.00032 * 9 8 7 35 34 H 1.08005 * 120.00307 * 0.02562 * 11 10 9 36 35 H 1.07994 * 120.00462 * 180.25333 * 12 11 10 37 36 H 1.08007 * 120.00257 * 179.77193 * 13 12 11 38 37 H 1.08005 * 119.99663 * 179.97438 * 14 13 12 39 38 H 1.08005 * 120.00062 * 0.02562 * 15 10 9 40 39 H 1.08999 * 109.46979 * 305.26384 * 19 16 5 41 40 H 1.09001 * 109.46985 * 65.26090 * 19 16 5 42 41 H 1.07994 * 119.93995 * 0.02562 * 21 20 19 43 42 H 1.08002 * 120.06327 * 180.23420 * 22 21 20 44 43 H 0.96703 * 114.00569 * 180.02562 * 25 24 23 45 44 H 0.96693 * 114.00081 * 179.97438 * 26 24 23 46 45 H 1.08002 * 120.06049 * 179.97438 * 27 23 22 47 46 H 1.07999 * 119.94393 * 179.97438 * 28 27 23 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9860 -2.4635 0.1612 6 1 0.2118 -2.3899 -0.6026 7 6 1.7297 -3.7918 0.0073 8 8 2.8182 -3.8381 0.9319 9 6 3.5820 -5.0443 0.8704 10 6 4.6969 -4.9851 1.8828 11 6 5.9277 -4.4668 1.5259 12 6 6.9488 -4.4080 2.4558 13 6 6.7421 -4.8768 3.7398 14 6 5.5130 -5.4002 4.0950 15 6 4.4903 -5.4542 3.1665 16 7 0.3683 -2.3995 1.4924 17 1 1.0737 -2.5491 2.1981 18 1 -0.0526 -1.4920 1.6247 19 6 -0.6639 -3.4389 1.6037 20 6 -1.3856 -3.2914 2.9185 21 6 -0.9240 -3.9623 4.0371 22 6 -1.5781 -3.8272 5.2445 23 6 -2.7122 -3.0215 5.3333 24 8 -4.6203 -2.0483 6.7902 25 8 -2.9905 -3.5522 7.8536 26 6 -3.1757 -2.3521 4.2020 27 6 -2.5109 -2.4904 3.0010 28 1 2.6821 -1.3147 0.8280 29 1 2.5110 -1.4142 -0.9410 30 1 1.0460 -4.6163 0.2093 31 1 2.1127 -3.8781 -1.0095 32 1 2.9367 -5.8947 1.0906 33 1 4.0035 -5.1570 -0.1284 34 1 6.0903 -4.1040 0.5217 35 1 7.9091 -3.9994 2.1783 36 1 7.5410 -4.8343 4.4654 37 1 5.3517 -5.7668 5.0981 38 1 3.5301 -5.8635 3.4440 39 1 -1.3755 -3.3334 0.7848 40 1 -0.1962 -4.4222 1.5542 41 1 -0.0478 -4.5897 3.9660 42 1 -1.2148 -4.3483 6.1179 43 1 -5.0142 -2.0164 7.6728 44 1 -3.5183 -3.3968 8.6487 45 1 -4.0541 -1.7270 4.2653 46 1 -2.8694 -1.9726 2.1236 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018577694.mol2 47 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 01:10:31 Heat of formation + Delta-G solvation = 35.606831 kcal Electronic energy + Delta-G solvation = -30177.655414 eV Core-core repulsion = 25769.983899 eV Total energy + Delta-G solvation = -4407.671515 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 332.173 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -42.32955 -40.74365 -40.15477 -39.24963 -38.18828 -35.07786 -34.26855 -33.22458 -32.95068 -32.78481 -32.61427 -31.74786 -31.63809 -28.57540 -27.00621 -26.60814 -24.44757 -23.45479 -22.96218 -22.83082 -22.21329 -20.45445 -19.70310 -18.46657 -18.09579 -17.84500 -17.24439 -16.92094 -16.77331 -16.53789 -16.38291 -16.25177 -16.14215 -15.82543 -15.74030 -15.47324 -15.38245 -15.32805 -15.01651 -14.73829 -14.57725 -14.23747 -13.90465 -13.59876 -13.56679 -13.39294 -13.10876 -12.91558 -12.68700 -12.65838 -12.30091 -11.86963 -11.78355 -11.40577 -11.30011 -10.91701 -10.79156 -10.58146 -10.45459 -10.32950 -10.30176 -9.78599 -9.72885 -9.66885 -6.68250 -2.91456 -0.95149 -0.42923 0.36748 0.53735 1.11264 1.88757 2.41829 2.61248 2.71913 2.93842 2.96749 3.06906 3.13076 3.23367 3.29041 3.47473 3.52007 3.68663 3.93936 3.99133 4.03859 4.16953 4.19163 4.19919 4.26932 4.29558 4.34124 4.37077 4.45040 4.46829 4.52620 4.55711 4.59783 4.63086 4.67112 4.74496 4.83056 4.84849 4.87527 5.00871 5.01524 5.13924 5.19289 5.58590 5.67657 5.67751 6.10110 6.15519 6.28635 6.46818 8.00508 8.22228 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.457 3.543 3 O -0.749 6.749 4 C -0.187 4.187 5 C 0.082 3.918 6 H 0.165 0.835 7 C 0.035 3.965 8 O -0.399 6.399 9 C 0.111 3.889 10 C -0.103 4.103 11 C -0.118 4.118 12 C -0.146 4.146 13 C -0.133 4.133 14 C -0.138 4.138 15 C -0.098 4.098 16 N -0.503 5.503 17 H 0.435 0.565 18 H 0.432 0.568 19 C 0.045 3.955 20 C -0.111 4.111 21 C -0.011 4.011 22 C -0.113 4.113 23 C 0.330 3.670 24 O -0.752 6.752 25 O -0.741 6.741 26 C -0.122 4.122 27 C -0.025 4.025 28 H 0.095 0.905 29 H 0.100 0.900 30 H 0.132 0.868 31 H 0.090 0.910 32 H 0.102 0.898 33 H 0.062 0.938 34 H 0.124 0.876 35 H 0.121 0.879 36 H 0.123 0.877 37 H 0.136 0.864 38 H 0.161 0.839 39 H 0.174 0.826 40 H 0.194 0.806 41 H 0.235 0.765 42 H 0.179 0.821 43 H 0.333 0.667 44 H 0.335 0.665 45 H 0.166 0.834 46 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.370 -20.639 -4.705 21.300 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 -0.633 6.633 2 C 0.297 3.703 3 O -0.667 6.667 4 C -0.226 4.226 5 C -0.022 4.022 6 H 0.182 0.818 7 C -0.041 4.041 8 O -0.320 6.320 9 C 0.035 3.965 10 C -0.104 4.104 11 C -0.136 4.136 12 C -0.164 4.164 13 C -0.151 4.151 14 C -0.156 4.156 15 C -0.115 4.115 16 N 0.001 4.999 17 H 0.269 0.731 18 H 0.268 0.732 19 C -0.075 4.075 20 C -0.111 4.111 21 C -0.028 4.028 22 C -0.130 4.130 23 C 0.324 3.676 24 O -0.584 6.584 25 O -0.572 6.572 26 C -0.139 4.139 27 C -0.042 4.042 28 H 0.113 0.887 29 H 0.119 0.881 30 H 0.150 0.850 31 H 0.108 0.892 32 H 0.120 0.880 33 H 0.080 0.920 34 H 0.142 0.858 35 H 0.139 0.861 36 H 0.141 0.859 37 H 0.154 0.846 38 H 0.179 0.821 39 H 0.191 0.809 40 H 0.211 0.789 41 H 0.251 0.749 42 H 0.196 0.804 43 H 0.168 0.832 44 H 0.170 0.830 45 H 0.183 0.817 46 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges 2.886 -20.483 -6.192 21.592 hybrid contribution -0.774 1.244 2.893 3.243 sum 2.111 -19.238 -3.298 19.633 Atomic orbital electron populations 1.90573 1.18212 1.91213 1.63272 1.19510 0.86591 0.88736 0.75469 1.90780 1.74903 1.38595 1.62442 1.22665 0.99753 0.94263 1.05940 1.22924 0.98503 0.96095 0.84637 0.81784 1.23305 0.89951 0.94443 0.96393 1.87889 1.44338 1.40312 1.59448 1.21389 0.90961 0.87265 0.96836 1.19877 0.94533 1.00257 0.95692 1.21351 0.93811 0.98537 0.99885 1.21398 0.99951 1.00691 0.94318 1.21490 0.98521 0.98477 0.96606 1.21515 0.93456 0.99723 1.00885 1.21417 1.00064 0.98241 0.91825 1.44387 1.18249 1.20126 1.17170 0.73083 0.73208 1.22903 0.92553 0.95565 0.96499 1.20360 0.96445 0.98022 0.96310 1.21948 0.99225 0.97401 0.84218 1.22169 0.90579 0.98026 1.02247 1.29128 0.86360 1.03748 0.48319 1.93392 1.58833 1.77836 1.28331 1.93364 1.54317 1.76507 1.33060 1.22001 1.04306 1.00893 0.86746 1.21818 0.92758 0.96194 0.93454 0.88663 0.88139 0.85036 0.89202 0.88000 0.91953 0.85795 0.86122 0.85859 0.84589 0.82139 0.80858 0.78861 0.74873 0.80411 0.83217 0.83015 0.81699 0.77603 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 -0.71 -12.55 15.35 19.06 0.29 -12.26 16 2 C 0.46 8.19 7.64 71.24 0.54 8.74 16 3 O -0.75 -26.45 18.00 19.04 0.34 -26.11 16 4 C -0.19 0.61 5.14 29.85 0.15 0.77 16 5 C 0.08 -1.84 1.93 44.92 0.09 -1.76 16 6 H 0.16 -3.86 7.69 -2.39 -0.02 -3.88 16 7 C 0.04 -1.01 5.43 71.98 0.39 -0.62 16 8 O -0.40 8.89 9.02 -148.98 -1.34 7.55 16 9 C 0.11 -2.24 6.06 71.24 0.43 -1.81 16 10 C -0.10 1.21 5.51 -19.87 -0.11 1.10 16 11 C -0.12 0.67 9.70 22.27 0.22 0.88 16 12 C -0.15 0.42 10.05 22.27 0.22 0.64 16 13 C -0.13 0.51 10.05 22.27 0.22 0.74 16 14 C -0.14 1.09 10.05 22.27 0.22 1.31 16 15 C -0.10 1.26 9.70 22.27 0.22 1.48 16 16 N -0.50 15.22 1.58 -495.55 -0.78 14.44 16 17 H 0.44 -14.86 8.14 -89.69 -0.73 -15.59 16 18 H 0.43 -9.78 6.54 -89.69 -0.59 -10.37 16 19 C 0.05 -1.78 5.13 85.56 0.44 -1.34 16 20 C -0.11 3.56 5.35 -19.80 -0.11 3.45 16 21 C -0.01 0.33 9.68 22.24 0.22 0.55 16 22 C -0.11 1.85 9.75 22.49 0.22 2.07 16 23 C 0.33 -1.68 9.80 22.83 0.22 -1.46 16 24 O -0.75 -14.98 17.25 -127.47 -2.20 -17.18 16 25 O -0.74 -13.14 17.25 -127.47 -2.20 -15.34 16 26 C -0.12 1.46 9.75 22.48 0.22 1.68 16 27 C -0.02 0.60 9.68 22.24 0.22 0.82 16 28 H 0.09 -0.35 7.77 -2.39 -0.02 -0.36 16 29 H 0.10 -0.16 8.14 -2.38 -0.02 -0.18 16 30 H 0.13 -5.26 6.29 -2.39 -0.02 -5.27 16 31 H 0.09 -2.35 8.14 -2.39 -0.02 -2.36 16 32 H 0.10 -2.80 8.08 -2.39 -0.02 -2.82 16 33 H 0.06 -1.17 8.08 -2.39 -0.02 -1.19 16 34 H 0.12 -0.84 8.06 -2.91 -0.02 -0.87 16 35 H 0.12 -0.44 8.06 -2.91 -0.02 -0.46 16 36 H 0.12 -0.64 8.06 -2.91 -0.02 -0.66 16 37 H 0.14 -1.49 8.06 -2.91 -0.02 -1.51 16 38 H 0.16 -3.44 8.06 -2.91 -0.02 -3.46 16 39 H 0.17 -7.31 7.96 -2.39 -0.02 -7.33 16 40 H 0.19 -9.40 6.39 -2.39 -0.02 -9.41 16 41 H 0.23 -9.68 8.06 -2.91 -0.02 -9.70 16 42 H 0.18 -2.46 7.77 -2.91 -0.02 -2.48 16 43 H 0.33 5.67 8.90 -74.05 -0.66 5.01 16 44 H 0.33 5.14 8.90 -74.06 -0.66 4.49 16 45 H 0.17 -1.15 7.77 -2.91 -0.02 -1.18 16 46 H 0.21 -5.94 8.06 -2.91 -0.02 -5.97 16 Total: 0.00 -102.37 391.83 -4.87 -107.24 By element: Atomic # 1 Polarization: -72.56 SS G_CDS: -3.01 Total: -75.56 kcal Atomic # 6 Polarization: 13.20 SS G_CDS: 4.03 Total: 17.22 kcal Atomic # 7 Polarization: 15.22 SS G_CDS: -0.78 Total: 14.44 kcal Atomic # 8 Polarization: -58.24 SS G_CDS: -5.11 Total: -63.34 kcal Total: -102.37 -4.87 -107.24 kcal The number of atoms in the molecule is 46 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. REAL300018577694.mol2 47 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 142.847 kcal (2) G-P(sol) polarization free energy of solvation -102.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.478 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.871 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.607 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds