Wall clock time and date at job start Fri Jan 17 2020 00:41:00 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38664 * 119.53821 * 95.27144 * 17 16 2 19 18 C 1.38602 * 119.35848 * 179.97438 * 18 17 16 20 19 C 1.38613 * 118.49261 * 0.02562 * 19 18 17 21 20 C 1.39395 * 119.05180 * 0.02562 * 20 19 18 22 21 C 1.47938 * 119.73169 * 179.97438 * 21 20 19 23 22 O 1.22248 * 120.00272 * 359.97438 * 22 21 20 24 23 O 1.22241 * 120.00338 * 179.97438 * 22 21 20 25 24 N 1.31446 * 119.54723 * 275.00030 * 17 16 2 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 37 36 H 1.07995 * 120.32067 * 359.97438 * 18 17 16 38 37 H 1.08001 * 120.75596 * 179.97438 * 19 18 17 39 38 H 1.08003 * 120.47511 * 179.97438 * 20 19 18 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 2.5507 -3.0885 0.3947 18 6 2.2172 -4.4255 0.2454 19 6 0.9720 -4.8492 0.6828 20 6 0.1031 -3.9208 1.2538 21 6 -1.2297 -4.3566 1.7252 22 8 -1.5655 -5.5266 1.6127 23 8 -1.9955 -3.5466 2.2272 24 7 0.4646 -2.6496 1.3841 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 3.5128 -2.7263 0.0638 37 1 2.9115 -5.1212 -0.2022 38 1 0.6789 -5.8838 0.5818 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 REAL300018534619.mol2 39 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 00:41:00 Heat of formation + Delta-G solvation = 280.442573 kcal Electronic energy + Delta-G solvation = -32607.320679 eV Core-core repulsion = 27037.380585 eV Total energy + Delta-G solvation = -5569.940094 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 21.17 seconds Orbital eigenvalues (eV) -44.37548 -44.25164 -44.15223 -44.07023 -43.56443 -41.41880 -41.07743 -39.30869 -38.10525 -35.10684 -33.89269 -33.12802 -32.37609 -32.10038 -28.60389 -27.99242 -25.34855 -24.53974 -23.86907 -22.53158 -21.83160 -20.74564 -18.13686 -17.68294 -17.44397 -17.20040 -16.85419 -16.62012 -16.21517 -15.99763 -15.75761 -15.48937 -15.29302 -15.13746 -15.11678 -14.96056 -14.73334 -14.61789 -14.37789 -14.23157 -14.15375 -14.12002 -14.07521 -13.82146 -13.80702 -13.67321 -13.61678 -13.59850 -13.23704 -13.05558 -12.82987 -12.73190 -12.54049 -12.40326 -12.25085 -11.88384 -11.46038 -10.74499 -10.67122 -10.61033 -10.54881 -10.50550 -10.40304 -9.85419 -9.69624 -9.43906 -5.25373 -4.80789 -3.02674 -0.58196 -0.41024 0.02855 0.45712 1.98347 2.51722 2.76318 2.98422 3.12928 3.38634 3.48216 3.57960 3.59078 3.76285 3.77904 3.97191 4.00542 4.24318 4.26642 4.30307 4.33199 4.40025 4.46464 4.57062 4.65801 4.70485 4.76369 4.80575 4.87275 4.93261 5.07495 5.10846 5.25210 5.25320 5.34635 5.76340 5.84970 5.99827 7.18423 7.74797 8.19491 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.013767 B = 0.002862 C = 0.002571 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2033.430967 B = 9779.570299 C =10888.493560 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 N -0.521 5.521 3 C 0.086 3.914 4 C -0.020 4.020 5 C -0.055 4.055 6 C -0.033 4.033 7 C -0.116 4.116 8 C 0.321 3.679 9 F -0.218 7.218 10 F -0.151 7.151 11 F -0.175 7.175 12 F -0.161 7.161 13 F -0.167 7.167 14 C -0.129 4.129 15 C 0.113 3.887 16 C 0.097 3.903 17 C -0.126 4.126 18 C -0.079 4.079 19 C -0.148 4.148 20 C 0.027 3.973 21 C 0.509 3.491 22 O -0.722 6.722 23 O -0.713 6.713 24 N -0.476 5.476 25 H 0.069 0.931 26 H 0.040 0.960 27 H 0.021 0.979 28 H 0.057 0.943 29 H 0.160 0.840 30 H 0.218 0.782 31 H 0.231 0.769 32 H 0.188 0.812 33 H 0.159 0.841 34 H 0.154 0.846 35 H 0.038 0.962 36 H 0.197 0.803 37 H 0.182 0.818 38 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 29.076 16.702 -14.355 36.475 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 -0.126 4.126 2 N -0.244 5.244 3 C -0.040 4.040 4 C -0.021 4.021 5 C -0.072 4.072 6 C -0.050 4.050 7 C -0.134 4.134 8 C 0.317 3.683 9 F -0.218 7.218 10 F -0.150 7.150 11 F -0.174 7.174 12 F -0.160 7.160 13 F -0.165 7.165 14 C -0.147 4.147 15 C -0.014 4.014 16 C -0.045 4.045 17 C -0.145 4.145 18 C -0.105 4.105 19 C -0.169 4.169 20 C -0.109 4.109 21 C 0.347 3.653 22 O -0.639 6.639 23 O -0.629 6.629 24 N -0.189 5.189 25 H 0.088 0.912 26 H 0.059 0.941 27 H 0.039 0.961 28 H 0.075 0.925 29 H 0.178 0.822 30 H 0.234 0.766 31 H 0.247 0.753 32 H 0.206 0.794 33 H 0.176 0.824 34 H 0.171 0.829 35 H 0.056 0.944 36 H 0.214 0.786 37 H 0.199 0.801 38 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 28.264 16.881 -14.216 35.859 hybrid contribution -2.760 0.298 0.740 2.873 sum 25.504 17.179 -13.476 33.573 Atomic orbital electron populations 1.22382 0.88875 1.01453 0.99939 1.62059 1.06588 1.13232 1.42563 1.21495 1.04553 0.86507 0.91478 1.20172 0.88074 0.94417 0.99399 1.22336 1.01073 0.94365 0.89465 1.22213 0.89988 0.91534 1.01255 1.22443 0.90491 1.01195 0.99241 1.27887 0.50383 0.91704 0.98336 2.00000 1.80627 1.48375 1.92790 1.99919 1.58348 1.57660 1.99109 1.99923 1.91725 1.26188 1.99573 1.99922 1.96139 1.41612 1.78314 1.99918 1.69493 1.72049 1.75083 1.21976 0.98488 0.96928 0.97335 1.21135 1.02868 0.85715 0.91662 1.21971 0.89201 0.98267 0.95078 1.22565 1.01916 0.92627 0.97404 1.22038 0.94306 0.97648 0.96476 1.22351 0.95598 1.00544 0.98364 1.23034 0.98594 0.90446 0.98857 1.17353 0.85139 0.84950 0.77880 1.90652 1.80753 1.24280 1.68231 1.90653 1.57569 1.59817 1.54895 1.67465 1.19209 1.16225 1.16031 0.91241 0.94130 0.96068 0.92480 0.82205 0.76583 0.75254 0.79449 0.82393 0.82867 0.94357 0.78632 0.80084 0.85902 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 393. 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 0.02 0.64 8.89 127.69 1.13 1.77 16 2 N -0.52 -8.78 4.74 -931.63 -4.42 -13.20 16 3 C 0.09 0.55 5.12 85.56 0.44 0.99 16 4 C -0.02 -0.12 4.88 -19.87 -0.10 -0.22 16 5 C -0.06 0.15 9.70 22.27 0.22 0.37 16 6 C -0.03 0.11 10.05 22.27 0.22 0.33 16 7 C -0.12 -0.83 8.62 22.27 0.19 -0.64 16 8 C 0.32 5.68 4.82 22.27 0.11 5.79 16 9 F -0.22 -9.49 16.66 44.97 0.75 -8.74 16 10 F -0.15 -4.62 15.31 44.97 0.69 -3.93 16 11 F -0.18 -6.68 15.31 44.97 0.69 -5.99 16 12 F -0.16 -5.33 15.32 44.97 0.69 -4.64 16 13 F -0.17 -5.72 15.31 44.97 0.69 -5.03 16 14 C -0.13 -1.91 6.54 22.27 0.15 -1.76 16 15 C 0.11 2.14 5.28 85.55 0.45 2.59 16 16 C 0.10 2.97 5.71 42.72 0.24 3.21 16 17 C -0.13 -2.79 9.73 22.46 0.22 -2.58 16 18 C -0.08 -2.15 10.17 22.45 0.23 -1.93 16 19 C -0.15 -6.35 9.64 22.64 0.22 -6.13 16 20 C 0.03 1.47 6.74 41.85 0.28 1.75 16 21 C 0.51 36.30 8.04 70.39 0.57 36.87 16 22 O -0.72 -54.20 17.22 17.95 0.31 -53.89 16 23 O -0.71 -55.77 17.78 17.98 0.32 -55.45 16 24 N -0.48 -22.58 8.47 -173.15 -1.47 -24.05 16 25 H 0.07 1.81 6.16 -2.39 -0.01 1.80 16 26 H 0.04 1.62 6.12 -2.38 -0.01 1.60 16 27 H 0.02 0.64 8.14 -2.39 -0.02 0.62 16 28 H 0.06 0.49 8.07 -2.38 -0.02 0.47 16 29 H 0.16 -0.58 7.88 -2.39 -0.02 -0.60 16 30 H 0.22 -2.48 8.06 -2.91 -0.02 -2.50 16 31 H 0.23 -2.97 8.06 -2.91 -0.02 -2.99 16 32 H 0.19 1.14 7.40 -2.91 -0.02 1.12 16 33 H 0.16 3.06 7.38 -2.91 -0.02 3.03 16 34 H 0.15 1.00 7.83 -2.39 -0.02 0.98 16 35 H 0.04 0.90 8.12 -2.38 -0.02 0.88 16 36 H 0.20 1.73 8.06 -2.91 -0.02 1.71 16 37 H 0.18 3.01 8.06 -2.91 -0.02 2.99 16 38 H 0.12 5.48 7.64 -2.91 -0.02 5.46 16 Total: -1.00 -122.45 347.01 2.53 -119.92 By element: Atomic # 1 Polarization: 14.86 SS G_CDS: -0.28 Total: 14.57 kcal Atomic # 6 Polarization: 35.86 SS G_CDS: 4.57 Total: 40.43 kcal Atomic # 7 Polarization: -31.36 SS G_CDS: -5.89 Total: -37.25 kcal Atomic # 8 Polarization: -109.96 SS G_CDS: 0.63 Total: -109.33 kcal Atomic # 9 Polarization: -31.84 SS G_CDS: 3.50 Total: -28.34 kcal Total: -122.45 2.53 -119.92 kcal The number of atoms in the molecule is 38 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. REAL300018534619.mol2 39 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 400.361 kcal (2) G-P(sol) polarization free energy of solvation -122.449 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 277.911 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.918 kcal (6) G-S(sol) free energy of system = (1) + (5) 280.443 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.17 seconds