Wall clock time and date at job start Tue Jan 14 2020 13:29:52 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 1.53200 * 109.49521 * 2 1 4 4 N 1.46922 * 108.77576 * 65.31411 * 3 2 1 5 5 C 1.34775 * 120.63193 * 233.58389 * 4 3 2 6 6 O 1.21585 * 119.99884 * 355.32432 * 5 4 3 7 7 N 1.34772 * 120.00134 * 175.31737 * 5 4 3 8 8 C 1.39942 * 120.00384 * 187.12610 * 7 5 4 9 9 C 1.38844 * 120.06815 * 33.56557 * 8 7 5 10 10 C 1.38134 * 119.93438 * 179.97438 * 9 8 7 11 11 C 1.38260 * 120.06442 * 0.02562 * 10 9 8 12 12 C 1.38300 * 120.14293 * 0.02562 * 11 10 9 13 Xx 1.81000 * 119.96600 * 179.97438 * 12 11 10 14 13 F 8.90946 * 129.99184 * 182.12946 * 4 1 2 15 14 F 1.60995 * 90.00364 * 315.00291 * 13 12 11 16 15 F 1.61006 * 90.00092 * 135.00134 * 13 12 11 17 16 F 1.61005 * 89.99865 * 45.00526 * 13 12 11 18 17 F 1.60998 * 90.00249 * 225.00103 * 13 12 11 19 18 C 1.38089 * 120.07058 * 359.70309 * 12 11 10 20 19 C 1.46928 * 118.73960 * 53.61221 * 4 3 2 21 20 C 1.53192 * 108.77400 * 306.39106 * 20 4 3 22 21 C 1.53034 * 109.49964 * 119.83461 * 2 1 3 23 22 C 1.50698 * 109.45977 * 61.43918 * 22 2 1 24 23 O 1.21931 * 119.99991 * 239.93312 * 23 22 2 25 24 O 1.21921 * 120.00150 * 59.92946 * 23 22 2 26 25 H 1.08997 * 109.47556 * 300.16400 * 1 2 3 27 26 H 1.08996 * 109.46880 * 60.16358 * 1 2 3 28 27 H 1.09000 * 109.46976 * 180.16248 * 1 2 3 29 28 H 1.08999 * 109.50293 * 239.90606 * 2 1 3 30 29 H 1.08997 * 109.58808 * 185.10506 * 3 2 1 31 30 H 1.08997 * 109.58722 * 305.52466 * 3 2 1 32 31 H 0.97001 * 120.00080 * 7.12865 * 7 5 4 33 32 H 1.07999 * 120.03716 * 359.95036 * 9 8 7 34 33 H 1.07999 * 119.96916 * 180.02562 * 10 9 8 35 34 H 1.08009 * 119.92755 * 179.97438 * 11 10 9 36 35 H 1.07999 * 120.03539 * 179.97438 * 19 12 11 37 36 H 1.09004 * 109.58386 * 66.17491 * 20 4 3 38 37 H 1.08995 * 109.58715 * 186.60219 * 20 4 3 39 38 H 1.08999 * 109.50198 * 174.58273 * 21 20 4 40 39 H 1.08999 * 109.49701 * 294.68314 * 21 20 4 41 40 H 1.09000 * 109.46255 * 181.39378 * 22 2 1 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 2.0413 1.4442 0.0000 4 7 1.6514 2.0838 1.2639 5 6 0.9747 3.2493 1.2636 6 8 0.7552 3.8245 0.2151 7 7 0.5411 3.7772 2.4253 8 6 -0.2874 4.9050 2.4156 9 6 -1.2046 5.0855 1.3889 10 6 -2.0214 6.1995 1.3823 11 6 -1.9258 7.1344 2.3963 12 6 -1.0125 6.9581 3.4198 13 9 -0.7835 9.2768 5.9233 14 9 -0.9327 9.3680 3.6528 15 9 -0.8493 7.0029 5.8364 16 9 -2.4969 8.2281 4.8522 17 9 0.7148 8.1427 4.6369 18 6 -0.1971 5.8438 3.4351 19 6 2.0139 1.4291 2.5283 20 6 1.5030 -0.0148 2.5000 21 6 2.0408 -0.7177 1.2514 22 6 1.5680 -2.1485 1.2377 23 8 0.8661 -2.5673 2.1425 24 8 1.8874 -2.8874 0.3220 25 1 -0.3634 0.5163 0.8885 26 1 -0.3633 0.5113 -0.8914 27 1 -0.3633 -1.0277 0.0029 28 1 1.8939 -0.5152 -0.8890 29 1 3.1274 1.4473 -0.0914 30 1 1.6007 1.9878 -0.8358 31 1 0.8033 3.3754 3.2684 32 1 -1.2792 4.3559 0.5961 33 1 -2.7353 6.3402 0.5842 34 1 -2.5653 8.0049 2.3887 35 1 0.5162 5.7068 4.2344 36 1 3.0979 1.4310 2.6431 37 1 1.5553 1.9627 3.3607 38 1 1.8481 -0.5404 3.3903 39 1 0.4133 -0.0148 2.4764 40 1 3.1305 -0.6957 1.2633 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300013493705.mol2 41 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 13:29:52 Heat of formation + Delta-G solvation = 222.436521 kcal Electronic energy + Delta-G solvation = -34752.177504 eV Core-core repulsion = 28961.954549 eV Total energy + Delta-G solvation = -5790.222955 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 19.89 seconds Orbital eigenvalues (eV) -44.55217 -44.31572 -43.77118 -43.65173 -43.60089 -42.40368 -41.00139 -39.94380 -38.20380 -36.34794 -34.90311 -34.50768 -32.60691 -32.43925 -31.06759 -28.13407 -27.05397 -24.25988 -24.19031 -23.85130 -21.85229 -20.66490 -20.13311 -19.01164 -18.50052 -17.83297 -17.19372 -16.94248 -16.54769 -16.29258 -15.83655 -15.81692 -15.41762 -15.36944 -15.35108 -15.26059 -15.11901 -14.85021 -14.76144 -14.36238 -14.27193 -14.23034 -14.07359 -13.98110 -13.92570 -13.72754 -13.56008 -13.44448 -13.35568 -13.21870 -13.10714 -13.00664 -12.73430 -12.53699 -12.44836 -12.17146 -12.06273 -11.99849 -11.60836 -11.38996 -11.21875 -11.05996 -10.72840 -10.29720 -10.19596 -10.01892 -9.67914 -9.30174 -5.21075 -4.81295 -3.06316 -0.64202 -0.47794 1.17484 1.68365 2.11829 2.43146 2.84720 3.09394 3.16417 3.32090 3.60039 3.67875 3.74060 3.80849 3.97926 4.03909 4.15621 4.20128 4.37710 4.44715 4.48911 4.58475 4.68700 4.70437 4.72843 4.75867 4.79303 4.85503 4.92765 5.04227 5.10947 5.13005 5.25213 5.27948 5.41115 5.55983 5.66224 6.53888 7.15026 8.12254 8.42286 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.020949 B = 0.002483 C = 0.002392 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1336.232610 B =11274.271963 C =11704.660154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C -0.084 4.084 3 C 0.148 3.852 4 N -0.609 5.609 5 C 0.714 3.286 6 O -0.589 6.589 7 N -0.673 5.673 8 C 0.232 3.768 9 C -0.105 4.105 10 C -0.006 4.006 11 C -0.123 4.123 12 C 0.376 3.624 13 F -0.073 7.073 14 F -0.236 7.236 15 F -0.234 7.234 16 F -0.114 7.114 17 F -0.210 7.210 18 C -0.158 4.158 19 C 0.115 3.885 20 C -0.102 4.102 21 C -0.140 4.140 22 C 0.475 3.525 23 O -0.736 6.736 24 O -0.750 6.750 25 H 0.060 0.940 26 H 0.072 0.928 27 H 0.011 0.989 28 H 0.067 0.933 29 H 0.087 0.913 30 H 0.103 0.897 31 H 0.427 0.573 32 H 0.176 0.824 33 H 0.232 0.768 34 H 0.195 0.805 35 H 0.183 0.817 36 H 0.095 0.905 37 H 0.109 0.891 38 H 0.064 0.936 39 H 0.055 0.945 40 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.982 22.550 -0.517 23.335 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 -0.186 4.186 2 C -0.104 4.104 3 C 0.025 3.975 4 N -0.343 5.343 5 C 0.416 3.584 6 O -0.467 6.467 7 N -0.323 5.323 8 C 0.134 3.866 9 C -0.126 4.126 10 C -0.023 4.023 11 C -0.142 4.142 12 C 0.370 3.630 13 F -0.073 7.073 14 F -0.234 7.234 15 F -0.233 7.233 16 F -0.114 7.114 17 F -0.209 7.209 18 C -0.178 4.178 19 C -0.007 4.007 20 C -0.141 4.141 21 C -0.160 4.160 22 C 0.315 3.685 23 O -0.654 6.654 24 O -0.669 6.669 25 H 0.079 0.921 26 H 0.091 0.909 27 H 0.030 0.970 28 H 0.085 0.915 29 H 0.105 0.895 30 H 0.121 0.879 31 H 0.270 0.730 32 H 0.193 0.807 33 H 0.248 0.752 34 H 0.212 0.788 35 H 0.200 0.800 36 H 0.114 0.886 37 H 0.127 0.873 38 H 0.083 0.917 39 H 0.073 0.927 40 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -6.171 22.402 -1.312 23.274 hybrid contribution 0.647 0.005 1.868 1.977 sum -5.524 22.407 0.556 23.085 Atomic orbital electron populations 1.21663 0.95293 0.99514 1.02095 1.21230 0.96382 0.95670 0.97087 1.21569 1.00434 0.90168 0.85327 1.47316 1.57437 1.20789 1.08764 1.15626 0.78386 0.81034 0.83316 1.90933 1.63083 1.61969 1.30722 1.42783 1.51349 1.28092 1.10087 1.16941 0.91361 0.85371 0.92948 1.22108 0.91757 1.00291 0.98397 1.21820 0.98482 0.88178 0.93854 1.22288 0.98160 1.04573 0.89135 1.26808 1.02265 0.69864 0.64082 1.99963 1.81045 1.71836 1.54438 1.99930 1.72205 1.87940 1.63361 1.99931 1.56720 1.76317 1.90306 1.99949 1.98590 1.53274 1.59544 1.99914 1.72090 1.80566 1.68292 1.21182 1.02746 0.90214 1.03667 1.21938 1.02117 0.91788 0.84860 1.21565 1.00738 0.94808 0.96963 1.21916 1.00444 0.96654 0.96999 1.19259 0.78523 0.88678 0.82037 1.90562 1.48828 1.80697 1.45337 1.90574 1.68457 1.62902 1.44956 0.92111 0.90866 0.96988 0.91450 0.89532 0.87891 0.73017 0.80667 0.75213 0.78838 0.80027 0.88640 0.87269 0.91742 0.92651 0.90681 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 335. 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 -0.13 -4.55 8.47 71.98 0.61 -3.94 16 2 C -0.08 -2.97 2.65 -10.72 -0.03 -3.00 16 3 C 0.15 3.63 5.81 86.37 0.50 4.13 16 4 N -0.61 -12.77 2.41 -836.92 -2.02 -14.79 16 5 C 0.71 13.59 8.01 179.06 1.43 15.03 16 6 O -0.59 -13.51 13.56 -3.98 -0.05 -13.57 16 7 N -0.67 -8.55 5.25 -317.19 -1.67 -10.22 16 8 C 0.23 2.62 6.26 38.15 0.24 2.86 16 9 C -0.11 -0.86 8.65 22.39 0.19 -0.66 16 10 C -0.01 -0.01 10.04 22.25 0.22 0.21 16 11 C -0.12 -0.94 8.62 22.29 0.19 -0.74 16 12 C 0.38 5.93 4.82 22.25 0.11 6.03 16 13 F -0.07 -2.50 16.66 44.97 0.75 -1.75 16 14 F -0.24 -6.76 15.31 44.97 0.69 -6.07 16 15 F -0.23 -6.96 15.30 44.97 0.69 -6.27 16 16 F -0.11 -2.96 15.31 44.97 0.69 -2.27 16 17 F -0.21 -6.49 15.32 44.97 0.69 -5.80 16 18 C -0.16 -2.05 8.53 22.39 0.19 -1.86 16 19 C 0.12 2.24 6.43 86.36 0.56 2.80 16 20 C -0.10 -3.39 4.31 30.67 0.13 -3.26 16 21 C -0.14 -5.91 2.34 -11.51 -0.03 -5.94 16 22 C 0.47 29.28 6.19 71.24 0.44 29.72 16 23 O -0.74 -49.97 16.88 19.02 0.32 -49.65 16 24 O -0.75 -52.49 17.81 19.05 0.34 -52.15 16 25 H 0.06 1.97 5.97 -2.39 -0.01 1.96 16 26 H 0.07 2.13 8.14 -2.39 -0.02 2.11 16 27 H 0.01 0.50 7.26 -2.39 -0.02 0.48 16 28 H 0.07 2.64 8.06 -2.39 -0.02 2.62 16 29 H 0.09 1.89 8.14 -2.39 -0.02 1.87 16 30 H 0.10 2.41 7.03 -2.39 -0.02 2.40 16 31 H 0.43 3.60 6.29 -92.71 -0.58 3.02 16 32 H 0.18 1.70 6.49 -2.91 -0.02 1.68 16 33 H 0.23 -1.55 8.06 -2.91 -0.02 -1.57 16 34 H 0.19 0.98 7.39 -2.91 -0.02 0.96 16 35 H 0.18 2.36 7.39 -2.91 -0.02 2.34 16 36 H 0.10 1.58 8.14 -2.39 -0.02 1.56 16 37 H 0.11 1.26 5.58 -2.39 -0.01 1.25 16 38 H 0.06 2.28 8.07 -2.39 -0.02 2.26 16 39 H 0.05 2.00 6.32 -2.39 -0.02 1.99 16 40 H 0.07 3.00 8.14 -2.39 -0.02 2.98 16 Total: -1.00 -97.56 341.42 4.33 -93.23 By element: Atomic # 1 Polarization: 28.77 SS G_CDS: -0.86 Total: 27.91 kcal Atomic # 6 Polarization: 36.63 SS G_CDS: 4.77 Total: 41.39 kcal Atomic # 7 Polarization: -21.32 SS G_CDS: -3.68 Total: -25.00 kcal Atomic # 8 Polarization: -115.98 SS G_CDS: 0.61 Total: -115.37 kcal Atomic # 9 Polarization: -25.66 SS G_CDS: 3.50 Total: -22.16 kcal Total: -97.56 4.33 -93.23 kcal The number of atoms in the molecule is 40 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. REAL300013493705.mol2 41 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 315.665 kcal (2) G-P(sol) polarization free energy of solvation -97.561 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.104 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.332 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.228 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.437 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.89 seconds