Wall clock time and date at job start Fri Jan 17 2020 00:45:39 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= -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 1.50706 * 1 3 3 C 1.35234 * 125.48294 * 2 1 4 4 C 1.50700 * 126.39782 * 359.97438 * 3 2 1 5 5 N 1.46904 * 109.46685 * 80.00204 * 4 3 2 6 6 C 1.46902 * 111.00136 * 66.04705 * 5 4 3 7 7 C 1.46908 * 110.99635 * 189.99774 * 5 4 3 8 8 C 1.50702 * 109.46976 * 169.99819 * 7 5 4 9 9 C 1.38207 * 119.99960 * 270.27422 * 8 7 5 10 10 C 1.38255 * 119.99810 * 179.97438 * 9 8 7 11 11 C 1.38218 * 120.00444 * 359.97438 * 10 9 8 12 12 C 1.38259 * 119.99327 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99546 * 179.97438 * 12 11 10 14 13 F 9.39842 * 105.28984 * 233.97068 * 3 1 2 15 14 F 1.60997 * 90.00182 * 315.00112 * 13 12 11 16 15 F 1.61011 * 89.99844 * 134.99981 * 13 12 11 17 16 F 1.60993 * 90.00075 * 45.00236 * 13 12 11 18 17 F 1.61003 * 89.99869 * 224.99877 * 13 12 11 19 18 C 1.38212 * 120.00058 * 359.81588 * 12 11 10 20 19 C 1.40189 * 107.20201 * 179.97438 * 3 2 1 21 20 C 1.37825 * 106.53763 * 359.97438 * 20 3 2 22 21 C 1.46127 * 126.10030 * 180.02562 * 21 20 3 23 22 O 1.22498 * 120.00040 * 0.02562 * 22 21 20 24 23 O 1.22496 * 119.99954 * 180.02562 * 22 21 20 25 24 O 1.33809 * 125.49089 * 179.69751 * 2 1 3 26 25 H 1.09001 * 109.46953 * 180.27950 * 1 2 3 27 26 H 1.09000 * 109.47318 * 300.27548 * 1 2 3 28 27 H 1.09000 * 109.47161 * 60.28178 * 1 2 3 29 28 H 1.09001 * 109.46928 * 199.99530 * 4 3 2 30 29 H 1.08996 * 109.47315 * 320.00143 * 4 3 2 31 30 H 1.09001 * 109.46979 * 59.99943 * 6 5 4 32 31 H 1.09004 * 109.46751 * 179.97438 * 6 5 4 33 32 H 1.08996 * 109.47225 * 299.99615 * 6 5 4 34 33 H 1.09001 * 109.47141 * 290.00195 * 7 5 4 35 34 H 1.08998 * 109.46658 * 49.99976 * 7 5 4 36 35 H 1.07997 * 120.00126 * 359.97438 * 9 8 7 37 36 H 1.08008 * 120.00060 * 179.97438 * 10 9 8 38 37 H 1.07992 * 120.00346 * 179.97438 * 11 10 9 39 38 H 1.08008 * 119.99890 * 179.97438 * 19 12 11 40 39 H 1.08005 * 126.73139 * 180.02562 * 20 3 2 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 1.5071 0.0000 0.0000 3 6 2.2920 1.1012 0.0000 4 6 1.8234 2.5335 -0.0005 5 7 1.4421 2.9243 1.3632 6 6 2.6110 2.9394 2.2528 7 6 0.7610 4.2260 1.3668 8 6 0.1708 4.4804 2.7299 9 6 -1.1147 4.0609 3.0156 10 6 -1.6559 4.2938 4.2663 11 6 -0.9112 4.9458 5.2312 12 6 0.3751 5.3645 4.9456 13 9 2.2167 6.9810 7.3316 14 9 0.0751 7.1308 6.5761 15 9 2.6251 5.3070 5.8414 16 9 0.8871 5.1313 7.3017 17 9 1.8131 7.3066 5.1157 18 6 0.9177 5.1278 3.6966 19 6 3.6232 0.6615 0.0006 20 6 3.5812 -0.7162 0.0015 21 6 4.7352 -1.6127 0.0029 22 8 5.8697 -1.1507 0.0038 23 8 4.5680 -2.8262 0.0032 24 8 2.2839 -1.0895 0.0058 25 1 -0.3633 -1.0277 0.0050 26 1 -0.3634 0.5181 0.8875 27 1 -0.3633 0.5094 -0.8925 28 1 2.6284 3.1790 -0.3518 29 1 0.9624 2.6338 -0.6614 30 1 3.3444 3.6528 1.8770 31 1 2.3005 3.2325 3.2558 32 1 3.0554 1.9447 2.2858 33 1 1.4779 5.0118 1.1287 34 1 -0.0344 4.2218 0.6215 35 1 -1.6964 3.5511 2.2619 36 1 -2.6606 3.9663 4.4896 37 1 -1.3341 5.1281 6.2080 38 1 1.9224 5.4553 3.4734 39 1 4.5080 1.2808 0.0011 RHF calculation, no. of doubly occupied orbitals= 67 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534622.mol2 40 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 00:45:39 Heat of formation + Delta-G solvation = 252.619902 kcal Electronic energy + Delta-G solvation = -33436.982801 eV Core-core repulsion = 27740.806084 eV Total energy + Delta-G solvation = -5696.176716 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 22.14 seconds Orbital eigenvalues (eV) -44.60386 -44.34067 -43.83171 -43.73392 -43.62438 -43.42592 -41.22205 -39.52344 -38.48406 -35.31111 -34.62225 -32.81427 -32.59672 -32.34007 -28.86886 -28.40612 -27.05288 -24.06701 -23.84426 -23.10061 -21.90416 -21.71145 -19.74681 -18.11971 -17.81236 -17.45257 -17.14497 -16.59620 -16.25762 -16.20481 -15.85888 -15.66281 -15.44916 -15.33596 -15.26916 -15.09684 -14.88472 -14.77861 -14.32329 -14.27105 -14.18043 -14.03800 -14.01357 -13.94962 -13.90434 -13.53192 -13.47452 -13.43450 -13.41181 -13.20321 -13.17856 -12.94638 -12.73182 -12.60309 -12.51286 -12.40458 -12.26612 -12.09268 -11.11925 -10.70845 -10.70084 -10.62542 -10.58084 -10.48662 -10.27057 -9.40468 -9.09842 -5.27617 -4.85362 -2.92430 -0.55648 -0.39258 0.47412 1.44822 2.03274 2.13545 2.77276 2.99593 3.16785 3.23579 3.50352 3.59484 3.76379 3.83501 3.89941 3.96284 4.01605 4.30363 4.32368 4.37710 4.45071 4.55066 4.58050 4.68365 4.73960 4.77199 4.88385 4.89745 4.96136 4.98465 5.04216 5.08561 5.09446 5.25922 5.32493 5.75646 5.87725 6.03525 6.25346 7.52886 7.99402 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.014557 B = 0.002678 C = 0.002463 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1923.043317 B =10453.217705 C =11364.129212 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 C 0.008 3.992 3 C -0.188 4.188 4 C 0.141 3.859 5 N -0.526 5.526 6 C 0.017 3.983 7 C 0.086 3.914 8 C -0.019 4.019 9 C -0.057 4.057 10 C -0.035 4.035 11 C -0.119 4.119 12 C 0.341 3.659 13 F -0.080 7.080 14 F -0.242 7.242 15 F -0.229 7.229 16 F -0.119 7.119 17 F -0.213 7.213 18 C -0.127 4.127 19 C -0.152 4.152 20 C -0.126 4.126 21 C 0.542 3.458 22 O -0.702 6.702 23 O -0.720 6.720 24 O -0.179 6.179 25 H 0.068 0.932 26 H 0.121 0.879 27 H 0.118 0.882 28 H 0.046 0.954 29 H 0.131 0.869 30 H 0.029 0.971 31 H 0.072 0.928 32 H 0.041 0.959 33 H 0.059 0.941 34 H 0.153 0.847 35 H 0.216 0.784 36 H 0.228 0.772 37 H 0.183 0.817 38 H 0.159 0.841 39 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.204 20.181 3.019 35.627 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 -0.119 4.119 2 C -0.045 4.045 3 C -0.190 4.190 4 C 0.015 3.985 5 N -0.250 5.250 6 C -0.131 4.131 7 C -0.040 4.040 8 C -0.020 4.020 9 C -0.074 4.074 10 C -0.051 4.051 11 C -0.137 4.137 12 C 0.337 3.663 13 F -0.080 7.080 14 F -0.241 7.241 15 F -0.228 7.228 16 F -0.118 7.118 17 F -0.211 7.211 18 C -0.145 4.145 19 C -0.172 4.172 20 C -0.177 4.177 21 C 0.381 3.619 22 O -0.620 6.620 23 O -0.638 6.638 24 O -0.075 6.075 25 H 0.087 0.913 26 H 0.139 0.861 27 H 0.136 0.864 28 H 0.064 0.936 29 H 0.149 0.851 30 H 0.047 0.953 31 H 0.090 0.910 32 H 0.060 0.940 33 H 0.077 0.923 34 H 0.171 0.829 35 H 0.232 0.768 36 H 0.244 0.756 37 H 0.200 0.800 38 H 0.176 0.824 39 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -29.302 19.264 3.147 35.208 hybrid contribution 2.975 1.155 1.216 3.415 sum -26.327 20.419 4.363 33.602 Atomic orbital electron populations 1.20621 0.80376 1.04545 1.06380 1.23839 0.96483 0.83101 1.01032 1.20054 0.90048 0.97584 1.11311 1.20417 1.01231 0.87284 0.89582 1.62024 1.25802 1.28274 1.08882 1.22433 0.92329 1.00819 0.97543 1.21453 1.00609 0.89912 0.92047 1.20175 0.93711 0.94802 0.93314 1.22328 0.93128 0.93515 0.98465 1.22173 1.00886 0.93387 0.88665 1.22376 0.86991 0.98692 1.05595 1.27551 0.79399 0.92613 0.66762 1.99963 1.86434 1.99803 1.21753 1.99928 1.80076 1.62454 1.81618 1.99934 1.66303 1.98912 1.57632 1.99949 1.44049 1.75577 1.92219 1.99914 1.93661 1.97034 1.30516 1.21901 1.04451 1.00891 0.87248 1.22170 0.99159 0.92155 1.03721 1.24675 0.83211 0.96930 1.12904 1.16086 0.84718 0.85210 0.75906 1.90771 1.25700 1.81829 1.63692 1.90745 1.90172 1.20077 1.62816 1.84062 1.16543 1.36706 1.70234 0.91294 0.86120 0.86362 0.93609 0.85078 0.95255 0.90981 0.93958 0.92269 0.82922 0.76771 0.75552 0.79992 0.82371 0.84517 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 391. 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 -0.06 -1.01 10.09 71.24 0.72 -0.29 16 2 C 0.01 0.27 7.30 24.99 0.18 0.45 16 3 C -0.19 -5.81 4.70 -20.08 -0.09 -5.91 16 4 C 0.14 2.35 5.16 85.56 0.44 2.79 16 5 N -0.53 -6.99 4.74 -931.61 -4.42 -11.41 16 6 C 0.02 0.37 9.02 127.69 1.15 1.52 16 7 C 0.09 0.34 5.12 85.56 0.44 0.78 16 8 C -0.02 -0.08 4.89 -19.87 -0.10 -0.17 16 9 C -0.06 0.22 9.70 22.27 0.22 0.43 16 10 C -0.03 0.13 10.05 22.27 0.22 0.36 16 11 C -0.12 -0.75 8.62 22.27 0.19 -0.56 16 12 C 0.34 5.46 4.82 22.27 0.11 5.57 16 13 F -0.08 -2.98 16.66 44.97 0.75 -2.23 16 14 F -0.24 -7.25 15.31 44.97 0.69 -6.56 16 15 F -0.23 -7.85 15.31 44.97 0.69 -7.16 16 16 F -0.12 -3.47 15.32 44.97 0.69 -2.78 16 17 F -0.21 -6.95 15.31 44.97 0.69 -6.26 16 18 C -0.13 -1.57 6.47 22.27 0.14 -1.43 16 19 C -0.15 -6.81 10.02 22.65 0.23 -6.58 16 20 C -0.13 -7.13 7.18 24.22 0.17 -6.96 16 21 C 0.54 38.72 8.02 69.87 0.56 39.28 16 22 O -0.70 -52.73 17.78 17.10 0.30 -52.42 16 23 O -0.72 -55.67 18.01 20.03 0.36 -55.30 16 24 O -0.18 -8.74 10.66 0.32 0.00 -8.74 16 25 H 0.07 1.18 8.14 -2.39 -0.02 1.16 16 26 H 0.12 1.16 8.14 -2.39 -0.02 1.15 16 27 H 0.12 1.02 8.14 -2.39 -0.02 1.00 16 28 H 0.05 0.81 8.12 -2.39 -0.02 0.79 16 29 H 0.13 1.02 7.91 -2.39 -0.02 1.00 16 30 H 0.03 0.62 8.14 -2.39 -0.02 0.60 16 31 H 0.07 1.42 5.89 -2.38 -0.01 1.41 16 32 H 0.04 1.27 6.79 -2.39 -0.02 1.26 16 33 H 0.06 0.31 8.07 -2.39 -0.02 0.29 16 34 H 0.15 -0.69 7.88 -2.39 -0.02 -0.71 16 35 H 0.22 -2.60 8.06 -2.91 -0.02 -2.62 16 36 H 0.23 -2.96 8.06 -2.91 -0.02 -2.98 16 37 H 0.18 1.02 7.40 -2.91 -0.02 1.00 16 38 H 0.16 2.56 7.33 -2.91 -0.02 2.54 16 39 H 0.14 6.14 8.06 -2.91 -0.02 6.12 16 Total: -1.00 -115.60 356.39 4.04 -111.56 By element: Atomic # 1 Polarization: 12.31 SS G_CDS: -0.30 Total: 12.02 kcal Atomic # 6 Polarization: 24.70 SS G_CDS: 4.59 Total: 29.29 kcal Atomic # 7 Polarization: -6.99 SS G_CDS: -4.42 Total: -11.41 kcal Atomic # 8 Polarization: -117.13 SS G_CDS: 0.67 Total: -116.46 kcal Atomic # 9 Polarization: -28.50 SS G_CDS: 3.50 Total: -24.99 kcal Total: -115.60 4.04 -111.56 kcal The number of atoms in the molecule is 39 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. REAL300018534622.mol2 40 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 364.182 kcal (2) G-P(sol) polarization free energy of solvation -115.601 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 248.581 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.039 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.562 kcal (6) G-S(sol) free energy of system = (1) + (5) 252.620 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.14 seconds