Wall clock time and date at job start Tue Jan 14 2020 11:38:30 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 1.52998 * 1 3 3 C 1.53001 * 109.46962 * 2 1 4 4 C 1.52995 * 109.47029 * 119.99833 * 2 1 3 5 5 C 1.53001 * 109.47383 * 300.00396 * 4 2 1 6 6 C 1.50701 * 109.47042 * 180.02562 * 5 4 2 7 7 O 1.21922 * 120.00354 * 359.97438 * 6 5 4 8 8 O 1.21919 * 119.99672 * 179.97438 * 6 5 4 9 9 N 1.46500 * 109.47069 * 240.00017 * 2 1 3 10 10 C 1.34779 * 120.00373 * 60.00117 * 9 2 1 11 11 O 1.21588 * 119.99663 * 359.97438 * 10 9 2 12 12 N 1.34772 * 120.00112 * 180.02562 * 10 9 2 13 13 C 1.39950 * 119.99641 * 175.37344 * 12 10 9 14 14 C 1.38864 * 120.06572 * 215.35327 * 13 12 10 15 15 C 1.38112 * 119.92914 * 179.97438 * 14 13 12 16 16 C 1.38286 * 120.07001 * 0.02562 * 15 14 13 17 Xx 1.80996 * 119.93112 * 179.97438 * 16 15 14 18 17 F 9.67584 * 102.82580 * 222.85264 * 9 1 2 19 18 F 1.60998 * 90.00025 * 134.99775 * 17 16 15 20 19 F 1.61005 * 90.00048 * 315.00005 * 17 16 15 21 20 F 1.61005 * 90.00176 * 224.99939 * 17 16 15 22 21 F 1.61001 * 90.00154 * 44.99915 * 17 16 15 23 22 C 1.38279 * 120.13715 * 359.97429 * 16 15 14 24 23 C 1.38114 * 120.07310 * 359.79080 * 23 16 15 25 24 H 1.09006 * 109.46857 * 60.00084 * 1 2 3 26 25 H 1.09003 * 109.47383 * 179.97438 * 1 2 3 27 26 H 1.08997 * 109.47553 * 300.00460 * 1 2 3 28 27 H 1.08998 * 109.47245 * 60.00198 * 3 2 1 29 28 H 1.09000 * 109.46761 * 179.97438 * 3 2 1 30 29 H 1.08997 * 109.47168 * 299.99833 * 3 2 1 31 30 H 1.09005 * 109.47163 * 60.00418 * 4 2 1 32 31 H 1.09000 * 109.47266 * 179.97438 * 4 2 1 33 32 H 1.09000 * 109.46440 * 299.99671 * 5 4 2 34 33 H 1.09000 * 109.47326 * 59.99539 * 5 4 2 35 34 H 0.96995 * 120.00022 * 239.99851 * 9 2 1 36 35 H 0.96995 * 120.00307 * 355.36475 * 12 10 9 37 36 H 1.08002 * 120.03991 * 359.96078 * 14 13 12 38 37 H 1.07997 * 119.96698 * 179.97438 * 15 14 13 39 38 H 1.08001 * 119.96177 * 180.02562 * 23 16 15 40 39 H 1.08003 * 120.03793 * 180.02562 * 24 23 16 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 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2492 5 6 1.5299 0.0000 2.4985 6 6 2.0328 -0.7101 3.7289 7 8 2.7337 -1.7014 3.6171 8 8 1.7386 -0.2932 4.8362 9 7 2.0183 -0.6906 -1.1962 10 6 1.6928 -0.2302 -2.4203 11 8 0.9934 0.7581 -2.5319 12 7 2.1416 -0.8658 -3.5207 13 6 1.7255 -0.4467 -4.7895 14 6 1.5241 -1.3790 -5.7988 15 6 1.1130 -0.9623 -7.0497 16 6 0.9024 0.3818 -7.2978 17 9 -0.1152 1.4058 -10.3981 18 9 -0.7279 1.8928 -8.2605 19 9 1.4565 -0.0454 -9.6170 20 9 1.4460 2.1156 -8.8999 21 9 -0.7175 -0.2681 -8.9777 22 6 1.1020 1.3125 -6.2948 23 6 1.5085 0.9017 -5.0404 24 1 -0.3633 0.5139 -0.8901 25 1 -0.3634 -1.0277 -0.0005 26 1 -0.3634 0.5139 0.8899 27 1 1.6766 1.9563 0.8900 28 1 3.1299 1.4425 0.0005 29 1 1.6766 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2492 31 1 3.1299 -0.7216 1.2490 32 1 1.8933 1.0276 2.4984 33 1 0.4399 0.0000 2.4985 34 1 2.5760 -1.4792 -1.1072 35 1 2.7530 -1.6137 -3.4333 36 1 1.6891 -2.4287 -5.6059 37 1 0.9566 -1.6867 -7.8352 38 1 0.9363 2.3614 -6.4916 39 1 1.6639 1.6291 -4.2573 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300013477260.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:38:30 Heat of formation + Delta-G solvation = 206.063353 kcal Electronic energy + Delta-G solvation = -32190.430301 eV Core-core repulsion = 26527.723493 eV Total energy + Delta-G solvation = -5662.706809 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 17.51 seconds Orbital eigenvalues (eV) -44.49918 -44.28840 -43.80710 -43.70813 -43.48970 -42.22976 -40.72453 -39.72431 -38.11651 -36.03637 -34.91689 -33.89054 -32.85103 -31.07380 -29.93813 -28.20838 -26.10846 -24.72307 -23.88270 -22.18249 -20.78037 -19.86624 -19.61032 -18.98741 -17.15284 -17.05085 -16.54011 -16.46022 -16.39181 -15.94647 -15.80062 -15.54276 -15.33247 -15.22780 -15.18598 -15.00322 -14.91986 -14.77787 -14.42396 -14.28061 -14.20351 -14.15727 -13.93108 -13.84171 -13.66617 -13.49242 -13.34399 -13.19818 -13.16983 -12.94283 -12.64307 -12.55924 -12.46269 -12.21238 -12.05109 -11.91906 -11.82475 -11.61963 -11.07034 -11.03714 -10.69370 -10.33684 -10.26509 -10.21864 -9.67813 -9.53946 -5.20973 -4.80225 -2.94427 -0.71308 -0.38304 1.26865 1.71475 2.16373 2.77272 2.90496 3.06487 3.09723 3.41173 3.48288 3.70039 3.98044 4.06174 4.09911 4.19539 4.42057 4.48086 4.50365 4.50712 4.52159 4.73632 4.78728 4.82070 4.87579 4.92993 5.01781 5.02577 5.14757 5.25225 5.35717 5.40690 5.47360 5.55041 5.80216 6.86515 7.34794 8.04597 8.34066 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.032414 B = 0.002081 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 863.618672 B =13449.531460 C =13729.469460 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.199 3.801 3 C -0.161 4.161 4 C -0.082 4.082 5 C -0.161 4.161 6 C 0.461 3.539 7 O -0.730 6.730 8 O -0.754 6.754 9 N -0.714 5.714 10 C 0.707 3.293 11 O -0.589 6.589 12 N -0.662 5.662 13 C 0.202 3.798 14 C -0.067 4.067 15 C -0.081 4.081 16 C 0.328 3.672 17 F -0.077 7.077 18 F -0.126 7.126 19 F -0.203 7.203 20 F -0.256 7.256 21 F -0.215 7.215 22 C -0.088 4.088 23 C -0.072 4.072 24 H 0.077 0.923 25 H 0.055 0.945 26 H 0.061 0.939 27 H 0.061 0.939 28 H 0.057 0.943 29 H 0.079 0.921 30 H 0.060 0.940 31 H 0.060 0.940 32 H 0.080 0.920 33 H 0.079 0.921 34 H 0.414 0.586 35 H 0.438 0.562 36 H 0.225 0.775 37 H 0.194 0.806 38 H 0.178 0.822 39 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.632 -1.890 -25.853 25.930 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 -0.219 4.219 2 C 0.113 3.887 3 C -0.219 4.219 4 C -0.120 4.120 5 C -0.200 4.200 6 C 0.302 3.698 7 O -0.648 6.648 8 O -0.674 6.674 9 N -0.369 5.369 10 C 0.407 3.593 11 O -0.467 6.467 12 N -0.311 5.311 13 C 0.103 3.897 14 C -0.086 4.086 15 C -0.099 4.099 16 C 0.321 3.679 17 F -0.077 7.077 18 F -0.126 7.126 19 F -0.202 7.202 20 F -0.254 7.254 21 F -0.213 7.213 22 C -0.106 4.106 23 C -0.092 4.092 24 H 0.096 0.904 25 H 0.074 0.926 26 H 0.080 0.920 27 H 0.080 0.920 28 H 0.076 0.924 29 H 0.098 0.902 30 H 0.079 0.921 31 H 0.079 0.921 32 H 0.098 0.902 33 H 0.097 0.903 34 H 0.251 0.749 35 H 0.279 0.721 36 H 0.241 0.759 37 H 0.211 0.789 38 H 0.195 0.805 39 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 0.180 -1.250 -25.435 25.467 hybrid contribution -0.028 0.084 -0.963 0.968 sum 0.152 -1.166 -26.399 26.425 Atomic orbital electron populations 1.22242 0.94151 1.02321 1.03158 1.20083 0.94182 0.92215 0.82236 1.22245 1.01161 0.95250 1.03256 1.21288 1.00622 0.98758 0.91327 1.22235 1.01735 1.00630 0.95447 1.19519 0.78930 0.82942 0.88438 1.90546 1.48617 1.34469 1.91201 1.90586 1.69331 1.74609 1.32909 1.45170 1.55368 1.33150 1.03162 1.15935 0.79937 0.82702 0.80697 1.90898 1.42929 1.27531 1.85372 1.42453 1.49778 1.37606 1.01302 1.17964 0.93980 0.92244 0.85493 1.21410 0.98970 1.02558 0.85699 1.21770 0.97849 0.91310 0.98991 1.27407 1.08903 0.90763 0.40786 1.99964 1.58246 1.78016 1.71430 1.99950 1.63883 1.49565 1.99156 1.99914 1.62260 1.76019 1.82006 1.99924 1.30481 1.96789 1.98237 1.99929 1.97702 1.31985 1.91707 1.21696 0.98426 1.03474 0.87045 1.21579 0.99047 0.97053 0.91489 0.90417 0.92560 0.92014 0.92031 0.92417 0.90216 0.92140 0.92082 0.90203 0.90250 0.74941 0.72105 0.75860 0.78914 0.80499 0.79650 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 312. 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 -0.16 -3.93 8.05 71.98 0.58 -3.35 16 2 C 0.20 4.74 0.83 3.60 0.00 4.74 16 3 C -0.16 -3.85 8.05 71.98 0.58 -3.27 16 4 C -0.08 -2.74 3.67 30.59 0.11 -2.63 16 5 C -0.16 -7.05 5.07 29.85 0.15 -6.90 16 6 C 0.46 29.04 8.05 71.24 0.57 29.62 16 7 O -0.73 -49.25 16.88 19.05 0.32 -48.93 16 8 O -0.75 -54.12 18.00 19.06 0.34 -53.78 16 9 N -0.71 -10.88 5.11 -438.02 -2.24 -13.12 16 10 C 0.71 9.32 7.83 179.06 1.40 10.72 16 11 O -0.59 -11.30 9.99 -3.99 -0.04 -11.34 16 12 N -0.66 -2.53 5.34 -317.18 -1.69 -4.22 16 13 C 0.20 0.86 6.30 38.14 0.24 1.10 16 14 C -0.07 0.03 9.97 22.39 0.22 0.25 16 15 C -0.08 -0.50 8.61 22.25 0.19 -0.31 16 16 C 0.33 4.76 4.82 22.29 0.11 4.87 16 17 F -0.08 -2.63 16.66 44.97 0.75 -1.88 16 18 F -0.13 -3.57 15.30 44.97 0.69 -2.88 16 19 F -0.20 -5.68 15.31 44.97 0.69 -4.99 16 20 F -0.26 -7.69 15.31 44.97 0.69 -7.00 16 21 F -0.22 -5.95 15.30 44.97 0.69 -5.26 16 22 C -0.09 -1.00 8.61 22.25 0.19 -0.81 16 23 C -0.07 -0.61 8.69 22.39 0.19 -0.41 16 24 H 0.08 1.87 6.16 -2.38 -0.01 1.86 16 25 H 0.06 1.33 8.14 -2.39 -0.02 1.31 16 26 H 0.06 1.63 6.43 -2.39 -0.02 1.61 16 27 H 0.06 1.60 6.43 -2.39 -0.02 1.59 16 28 H 0.06 1.32 8.14 -2.39 -0.02 1.30 16 29 H 0.08 1.84 6.16 -2.39 -0.01 1.82 16 30 H 0.06 2.11 8.10 -2.38 -0.02 2.09 16 31 H 0.06 2.13 8.10 -2.39 -0.02 2.11 16 32 H 0.08 3.25 6.43 -2.39 -0.02 3.24 16 33 H 0.08 3.24 6.43 -2.39 -0.02 3.23 16 34 H 0.41 4.27 8.49 -92.71 -0.79 3.49 16 35 H 0.44 -1.53 8.84 -92.71 -0.82 -2.35 16 36 H 0.22 -2.10 8.06 -2.91 -0.02 -2.13 16 37 H 0.19 0.89 7.39 -2.91 -0.02 0.87 16 38 H 0.18 2.10 7.39 -2.91 -0.02 2.08 16 39 H 0.19 1.94 6.24 -2.91 -0.02 1.92 16 Total: -1.00 -98.61 338.68 2.88 -95.73 By element: Atomic # 1 Polarization: 25.89 SS G_CDS: -1.86 Total: 24.03 kcal Atomic # 6 Polarization: 29.08 SS G_CDS: 4.55 Total: 33.63 kcal Atomic # 7 Polarization: -13.41 SS G_CDS: -3.93 Total: -17.34 kcal Atomic # 8 Polarization: -114.67 SS G_CDS: 0.62 Total: -114.05 kcal Atomic # 9 Polarization: -25.50 SS G_CDS: 3.50 Total: -22.00 kcal Total: -98.61 2.88 -95.73 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. REAL300013477260.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 301.794 kcal (2) G-P(sol) polarization free energy of solvation -98.614 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.179 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.884 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.730 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.51 seconds