Wall clock time and date at job start Wed Jan 15 2020 09:20:56 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 1.46905 * 1 3 3 C 1.46900 * 110.99489 * 2 1 4 4 C 1.50703 * 109.47212 * 284.47769 * 3 2 1 5 5 C 1.38206 * 120.00300 * 270.28329 * 4 3 2 6 6 C 1.38260 * 120.00123 * 180.02562 * 5 4 3 7 7 C 1.38221 * 119.99473 * 359.96870 * 6 5 4 8 8 C 1.38247 * 120.00211 * 359.97438 * 7 6 5 9 Xx 1.80999 * 119.99910 * 179.97438 * 8 7 6 10 9 F 7.25794 * 58.81515 * 322.45979 * 2 1 3 11 10 F 1.60999 * 90.00203 * 315.00031 * 9 8 7 12 11 F 1.61003 * 90.00132 * 135.00005 * 9 8 7 13 12 F 1.61001 * 89.99986 * 45.00094 * 9 8 7 14 13 F 1.61000 * 90.00350 * 224.99979 * 9 8 7 15 14 C 1.38213 * 120.00018 * 359.81078 * 8 7 6 16 15 C 1.46896 * 110.99876 * 123.95020 * 2 1 3 17 16 C 1.54629 * 110.49077 * 306.95456 * 16 2 1 18 17 C 1.54479 * 101.76507 * 143.47589 * 17 16 2 19 18 N 1.46762 * 105.47379 * 334.58569 * 18 17 16 20 19 C 1.46508 * 124.34742 * 197.01481 * 19 18 17 21 20 C 1.50698 * 109.46894 * 89.99962 * 20 19 18 22 21 O 1.21918 * 120.00184 * 0.02562 * 21 20 19 23 22 O 1.21925 * 119.99893 * 179.97438 * 21 20 19 24 23 C 1.34414 * 111.30207 * 17.01613 * 19 18 17 25 24 O 1.21282 * 124.94225 * 179.61004 * 24 19 18 26 25 H 1.08998 * 109.47211 * 67.44800 * 1 2 3 27 26 H 1.09001 * 109.46756 * 187.44705 * 1 2 3 28 27 H 1.08996 * 109.47374 * 307.44335 * 1 2 3 29 28 H 1.08997 * 109.47535 * 44.48807 * 3 2 1 30 29 H 1.09001 * 109.46854 * 164.48568 * 3 2 1 31 30 H 1.08002 * 120.00155 * 359.96848 * 5 4 3 32 31 H 1.07993 * 120.00160 * 179.97438 * 6 5 4 33 32 H 1.08001 * 119.99048 * 179.97438 * 7 6 5 34 33 H 1.08006 * 119.99836 * 179.97438 * 15 8 7 35 34 H 1.09004 * 110.43184 * 184.27158 * 16 2 1 36 35 H 1.09002 * 110.96860 * 261.59481 * 17 16 2 37 36 H 1.09000 * 110.96858 * 25.35942 * 17 16 2 38 37 H 1.09008 * 110.24580 * 93.58705 * 18 17 16 39 38 H 1.09003 * 110.24574 * 215.58340 * 18 17 16 40 39 H 1.08999 * 109.46546 * 210.00183 * 20 19 18 41 40 H 1.09000 * 109.46734 * 329.99996 * 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3715 0.0000 4 6 1.8437 1.9678 -1.3757 5 6 2.8536 1.8210 -2.3077 6 6 2.7147 2.3685 -3.5697 7 6 1.5654 3.0621 -3.8993 8 6 0.5548 3.2079 -2.9673 9 9 -2.2891 4.9234 -3.7834 10 9 -0.0572 5.2739 -4.0743 11 9 -1.8426 2.9596 -2.7233 12 9 -1.0132 3.3424 -4.8090 13 9 -0.8866 4.8911 -1.9887 14 6 0.6918 2.6567 -1.7073 15 6 1.9954 -0.7659 1.1376 16 6 1.3765 -0.2622 2.4621 17 6 1.2256 -1.5768 3.2592 18 7 1.1276 -2.6377 2.2499 19 6 0.6246 -3.9878 2.5159 20 6 -0.8643 -4.0235 2.2859 21 8 -1.4508 -3.0149 1.9322 22 8 -1.4822 -5.0612 2.4527 23 6 1.5586 -2.2116 1.0501 24 8 1.5920 -2.8877 0.0438 25 1 -0.3633 0.3941 -0.9491 26 1 -0.3633 -1.0190 0.1332 27 1 -0.3634 0.6248 0.8159 28 1 1.4411 1.9734 0.7201 29 1 3.0500 1.3559 0.2749 30 1 3.7518 1.2794 -2.0500 31 1 3.5040 2.2542 -4.2978 32 1 1.4572 3.4901 -4.8849 33 1 -0.0976 2.7710 -0.9791 34 1 3.0828 -0.6973 1.1720 35 1 2.0507 0.4271 2.9704 36 1 0.4057 0.2016 2.2874 37 1 2.0991 -1.7370 3.8913 38 1 0.3204 -1.5484 3.8658 39 1 1.1129 -4.6958 1.8462 40 1 0.8392 -4.2583 3.5498 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 REAL300010106961.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:20:56 Heat of formation + Delta-G solvation = 220.326754 kcal Electronic energy + Delta-G solvation = -34955.382577 eV Core-core repulsion = 29165.068135 eV Total energy + Delta-G solvation = -5790.314442 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 25.13 seconds Orbital eigenvalues (eV) -44.36272 -44.21165 -44.17108 -44.06587 -43.49898 -41.84685 -41.03179 -39.54108 -38.11097 -36.99356 -34.95019 -33.72473 -32.36519 -32.01926 -28.59477 -28.42353 -27.91612 -24.94104 -23.88951 -22.90521 -21.69546 -20.91870 -19.82812 -18.14237 -18.02172 -17.66186 -17.15883 -16.86963 -16.61945 -16.24836 -15.74972 -15.62418 -15.34481 -15.31519 -15.19418 -15.05079 -14.94200 -14.81147 -14.78443 -14.68223 -14.41006 -14.15126 -14.12216 -14.09843 -14.00542 -13.90592 -13.87725 -13.59424 -13.56702 -13.33124 -13.22388 -13.03014 -12.86235 -12.73983 -12.55273 -12.49808 -12.25143 -11.96352 -11.90672 -11.38592 -10.81790 -10.65665 -10.55141 -10.51104 -10.36317 -10.32934 -9.38897 -9.12332 -5.23453 -4.77950 -3.01780 -0.57722 -0.39835 1.55718 2.00865 2.22730 2.76435 2.86776 2.91231 3.07582 3.37271 3.48686 3.58477 3.69752 3.74381 3.96083 4.00326 4.08013 4.17973 4.20734 4.27501 4.38886 4.40831 4.47164 4.52324 4.61820 4.65772 4.71927 4.72734 4.86057 4.94382 5.02816 5.06109 5.15994 5.23505 5.52675 5.72970 5.92833 6.37055 7.29130 7.90868 8.22293 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.015016 B = 0.002880 C = 0.002674 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1864.235078 B = 9721.169740 C =10470.412373 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 N -0.520 5.520 3 C 0.086 3.914 4 C -0.016 4.016 5 C -0.060 4.060 6 C -0.033 4.033 7 C -0.115 4.115 8 C 0.318 3.682 9 F -0.224 7.224 10 F -0.150 7.150 11 F -0.172 7.172 12 F -0.163 7.163 13 F -0.160 7.160 14 C -0.122 4.122 15 C 0.075 3.925 16 C -0.156 4.156 17 C 0.098 3.902 18 N -0.601 5.601 19 C 0.078 3.922 20 C 0.454 3.546 21 O -0.715 6.715 22 O -0.748 6.748 23 C 0.502 3.498 24 O -0.581 6.581 25 H 0.069 0.931 26 H 0.024 0.976 27 H 0.049 0.951 28 H 0.076 0.924 29 H 0.158 0.842 30 H 0.211 0.789 31 H 0.228 0.772 32 H 0.184 0.816 33 H 0.161 0.839 34 H 0.172 0.828 35 H 0.151 0.849 36 H 0.069 0.931 37 H 0.113 0.887 38 H 0.052 0.948 39 H 0.075 0.925 40 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.355 19.680 -4.451 32.404 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 -0.125 4.125 2 N -0.243 5.243 3 C -0.040 4.040 4 C -0.017 4.017 5 C -0.078 4.078 6 C -0.050 4.050 7 C -0.132 4.132 8 C 0.314 3.686 9 F -0.224 7.224 10 F -0.149 7.149 11 F -0.171 7.171 12 F -0.161 7.161 13 F -0.159 7.159 14 C -0.140 4.140 15 C -0.036 4.036 16 C -0.195 4.195 17 C -0.024 4.024 18 N -0.334 5.334 19 C -0.047 4.047 20 C 0.293 3.707 21 O -0.632 6.632 22 O -0.667 6.667 23 C 0.290 3.710 24 O -0.461 6.461 25 H 0.087 0.913 26 H 0.043 0.957 27 H 0.067 0.933 28 H 0.095 0.905 29 H 0.176 0.824 30 H 0.228 0.772 31 H 0.244 0.756 32 H 0.201 0.799 33 H 0.179 0.821 34 H 0.189 0.811 35 H 0.169 0.831 36 H 0.088 0.912 37 H 0.131 0.869 38 H 0.070 0.930 39 H 0.093 0.907 40 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 25.116 18.989 -5.407 31.947 hybrid contribution -2.954 0.396 0.377 3.004 sum 22.162 19.384 -5.030 29.870 Atomic orbital electron populations 1.22394 0.88283 1.00614 1.01213 1.61801 1.07013 1.13993 1.41539 1.21530 1.05471 0.86470 0.90533 1.20192 0.88358 0.94130 0.99052 1.22308 1.00137 0.94225 0.91087 1.22151 0.92389 0.91795 0.98646 1.22298 0.88065 1.00705 1.02151 1.27856 0.52955 0.92847 0.94939 2.00000 1.89794 1.97697 1.34870 1.99918 1.66267 1.93166 1.55560 1.99922 1.92959 1.80512 1.43686 1.99917 1.83389 1.97510 1.35317 1.99921 1.98964 1.98433 1.18579 1.21872 1.00390 0.97605 0.94174 1.22529 1.03439 0.88166 0.89468 1.23423 1.03577 0.96961 0.95505 1.22308 1.02759 0.86139 0.91192 1.48023 1.61107 1.12321 1.11901 1.22006 0.96012 0.83949 1.02730 1.19717 0.89996 0.84609 0.76386 1.90554 1.73331 1.41088 1.58181 1.90609 1.71705 1.39055 1.65334 1.21606 0.76388 0.91166 0.81814 1.90616 1.57801 1.63659 1.34021 0.91259 0.95723 0.93291 0.90549 0.82440 0.77245 0.75589 0.79882 0.82125 0.81096 0.83090 0.91223 0.86890 0.92981 0.90666 0.87239 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 395. 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 0.69 8.40 127.69 1.07 1.76 16 2 N -0.52 -10.23 4.68 -901.65 -4.22 -14.46 16 3 C 0.09 0.58 4.74 85.56 0.41 0.98 16 4 C -0.02 -0.12 5.14 -19.87 -0.10 -0.22 16 5 C -0.06 0.00 9.70 22.27 0.22 0.22 16 6 C -0.03 0.03 10.05 22.27 0.22 0.25 16 7 C -0.11 -0.99 8.62 22.27 0.19 -0.80 16 8 C 0.32 5.81 4.82 22.27 0.11 5.91 16 9 F -0.22 -9.69 16.66 44.97 0.75 -8.94 16 10 F -0.15 -4.60 15.32 44.97 0.69 -3.91 16 11 F -0.17 -6.47 15.30 44.97 0.69 -5.78 16 12 F -0.16 -5.48 15.31 44.97 0.69 -4.79 16 13 F -0.16 -5.35 15.32 44.97 0.69 -4.66 16 14 C -0.12 -1.81 7.01 22.27 0.16 -1.65 16 15 C 0.08 1.54 2.98 44.91 0.13 1.67 16 16 C -0.16 -2.72 6.11 31.65 0.19 -2.53 16 17 C 0.10 2.58 7.35 86.83 0.64 3.21 16 18 N -0.60 -23.78 2.42 -822.30 -1.99 -25.77 16 19 C 0.08 3.85 6.49 85.63 0.56 4.41 16 20 C 0.45 30.36 8.12 71.24 0.58 30.94 16 21 O -0.71 -51.08 17.33 19.06 0.33 -50.75 16 22 O -0.75 -55.78 18.00 19.04 0.34 -55.44 16 23 C 0.50 19.20 6.13 87.90 0.54 19.74 16 24 O -0.58 -28.34 17.59 -3.04 -0.05 -28.39 16 25 H 0.07 1.97 6.93 -2.39 -0.02 1.96 16 26 H 0.02 1.07 6.85 -2.39 -0.02 1.05 16 27 H 0.05 1.29 6.13 -2.39 -0.01 1.28 16 28 H 0.08 0.43 7.74 -2.39 -0.02 0.41 16 29 H 0.16 -0.45 7.74 -2.39 -0.02 -0.47 16 30 H 0.21 -1.56 8.06 -2.91 -0.02 -1.59 16 31 H 0.23 -2.29 8.06 -2.91 -0.02 -2.32 16 32 H 0.18 1.37 7.40 -2.91 -0.02 1.35 16 33 H 0.16 2.86 7.40 -2.91 -0.02 2.84 16 34 H 0.17 1.71 7.92 -2.39 -0.02 1.70 16 35 H 0.15 0.81 8.14 -2.39 -0.02 0.79 16 36 H 0.07 1.54 5.60 -2.39 -0.01 1.53 16 37 H 0.11 1.92 8.14 -2.38 -0.02 1.90 16 38 H 0.05 1.64 8.14 -2.39 -0.02 1.62 16 39 H 0.08 3.75 7.92 -2.39 -0.02 3.73 16 40 H 0.11 4.54 8.14 -2.39 -0.02 4.52 16 Total: -1.00 -121.20 353.90 2.52 -118.68 By element: Atomic # 1 Polarization: 20.61 SS G_CDS: -0.30 Total: 20.30 kcal Atomic # 6 Polarization: 58.99 SS G_CDS: 4.91 Total: 63.90 kcal Atomic # 7 Polarization: -34.02 SS G_CDS: -6.21 Total: -40.23 kcal Atomic # 8 Polarization: -135.19 SS G_CDS: 0.62 Total: -134.57 kcal Atomic # 9 Polarization: -31.59 SS G_CDS: 3.50 Total: -28.08 kcal Total: -121.20 2.52 -118.68 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. REAL300010106961.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 339.004 kcal (2) G-P(sol) polarization free energy of solvation -121.195 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.808 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.519 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.677 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.327 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.13 seconds