Wall clock time and date at job start Mon Jan 13 2020 18:23:49 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 O 2 2 C 1.21927 * 1 3 3 O 1.21926 * 120.00039 * 2 1 4 4 C 1.50698 * 119.99800 * 179.72984 * 2 1 3 5 5 C 1.53006 * 109.46946 * 296.42082 * 4 2 1 6 6 C 1.52998 * 109.47271 * 60.00033 * 5 4 2 7 7 C 1.53006 * 109.46819 * 60.00074 * 6 5 4 8 8 C 1.52995 * 109.47112 * 359.97438 * 7 6 5 9 9 C 1.53005 * 109.47099 * 60.00120 * 8 7 6 10 10 C 1.52992 * 109.47014 * 299.99868 * 9 8 7 11 11 C 1.52992 * 109.47476 * 56.42139 * 4 2 1 12 12 C 1.50701 * 109.47086 * 0.02562 * 11 4 2 13 13 O 1.21290 * 120.00227 * 244.90922 * 12 11 4 14 14 N 1.34774 * 120.00251 * 64.90646 * 12 11 4 15 15 C 1.39926 * 120.00470 * 184.02801 * 14 12 11 16 16 C 1.38855 * 120.07006 * 145.06311 * 15 14 12 17 17 C 1.38130 * 119.92859 * 180.02562 * 16 15 14 18 18 C 1.38264 * 120.07056 * 0.02562 * 17 16 15 19 19 C 1.38304 * 120.14027 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.96178 * 179.97438 * 19 18 17 21 20 F 8.64469 * 46.58546 * 260.50497 * 2 1 3 22 21 F 1.60995 * 90.00001 * 315.00435 * 20 19 18 23 22 F 1.61001 * 89.99545 * 135.00417 * 20 19 18 24 23 F 1.61001 * 89.99774 * 45.00297 * 20 19 18 25 24 F 1.60992 * 89.99876 * 225.00469 * 20 19 18 26 25 C 1.38093 * 120.07254 * 359.68318 * 19 18 17 27 26 H 1.09002 * 109.46962 * 176.42543 * 4 2 1 28 27 H 1.09006 * 109.46884 * 300.00069 * 5 4 2 29 28 H 1.08991 * 109.47332 * 179.97438 * 6 5 4 30 29 H 1.09003 * 109.47304 * 300.00300 * 6 5 4 31 30 H 1.08996 * 109.47117 * 120.00207 * 7 6 5 32 31 H 1.09002 * 109.46803 * 240.00307 * 7 6 5 33 32 H 1.09005 * 109.47256 * 180.02562 * 8 7 6 34 33 H 1.09009 * 109.46765 * 59.99914 * 9 8 7 35 34 H 1.08999 * 109.47337 * 179.97438 * 9 8 7 36 35 H 1.09002 * 109.47354 * 239.99679 * 10 9 8 37 36 H 1.09005 * 109.47078 * 119.99814 * 10 9 8 38 37 H 1.08999 * 109.47355 * 120.00182 * 11 4 2 39 38 H 0.97003 * 120.00087 * 4.03724 * 14 12 11 40 39 H 1.08000 * 120.03066 * 359.97438 * 16 15 14 41 40 H 1.07996 * 119.96206 * 180.02562 * 17 16 15 42 41 H 1.08000 * 119.92434 * 179.97438 * 18 17 16 43 42 H 1.08000 * 120.03739 * 179.97438 * 26 19 18 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 1.6718 -2.0616 1.3016 6 6 0.1700 -2.3393 1.3930 7 6 -0.2659 -3.1856 0.1952 8 6 0.9451 -3.4715 -0.6950 9 6 2.0012 -4.2321 0.1095 10 6 2.4371 -3.3858 1.3073 11 6 1.5368 -2.1513 -1.1916 12 6 0.4976 -1.4017 -1.9847 13 8 -0.6333 -1.8331 -2.0630 14 7 0.8246 -0.2518 -2.6070 15 6 -0.1590 0.4879 -3.2726 16 6 -0.1008 1.8752 -3.2797 17 6 -1.0737 2.6025 -3.9373 18 6 -2.1051 1.9506 -4.5876 19 6 -2.1659 0.5689 -4.5825 20 9 -4.7220 -1.0359 -6.1935 21 9 -4.5717 0.7565 -4.7949 22 9 -2.4655 -1.3156 -6.0747 23 9 -3.3307 0.6947 -6.7027 24 9 -3.7066 -1.2537 -4.1669 25 6 -1.1925 -0.1642 -3.9329 26 1 3.0427 -1.1072 -0.0589 27 1 1.9824 -1.4586 2.1550 28 1 -0.0443 -2.8785 2.3156 29 1 -0.3750 -1.3953 1.3885 30 1 -0.6873 -4.1264 0.5491 31 1 -1.0179 -2.6435 -0.3782 32 1 0.6345 -4.0740 -1.5486 33 1 1.5801 -5.1732 0.4635 34 1 2.8638 -4.4362 -0.5247 35 1 3.5070 -3.1876 1.2420 36 1 2.2231 -3.9249 2.2302 37 1 2.3997 -2.3555 -1.8255 38 1 1.7421 0.0630 -2.5935 39 1 0.7040 2.3849 -2.7708 40 1 -1.0286 3.6815 -3.9435 41 1 -2.8647 2.5216 -5.1007 42 1 -1.2408 -1.2431 -3.9288 RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300000674720.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:23:49 Heat of formation + Delta-G solvation = 207.003349 kcal Electronic energy + Delta-G solvation = -38506.988100 eV Core-core repulsion = 32653.295682 eV Total energy + Delta-G solvation = -5853.692417 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 22.17 seconds Orbital eigenvalues (eV) -44.35055 -44.20894 -44.12847 -44.02129 -43.52376 -42.77418 -41.28276 -39.40168 -38.77273 -36.06910 -34.62939 -32.91841 -32.39055 -32.19523 -31.52015 -30.74945 -25.70725 -24.37743 -23.81078 -23.34549 -22.89388 -21.60979 -20.11371 -18.94939 -18.27541 -17.96314 -17.62512 -17.33628 -16.86383 -16.60501 -16.47826 -15.76477 -15.38299 -15.23900 -15.12503 -15.10346 -14.98008 -14.71668 -14.60847 -14.43035 -14.30348 -14.13245 -14.09968 -14.08321 -13.95423 -13.88944 -13.63129 -13.56399 -13.43606 -13.34170 -13.26095 -12.90540 -12.88394 -12.81578 -12.75020 -12.63766 -12.22879 -11.92616 -11.85200 -11.78995 -11.41964 -11.24893 -10.88217 -10.76029 -10.67752 -10.39063 -9.99327 -9.85169 -9.65660 -9.13269 -5.21874 -4.77607 -3.15568 -0.65298 -0.40759 1.47315 1.76537 2.18774 2.86894 3.06083 3.18629 3.42165 3.52212 3.63412 3.66078 3.77624 3.87958 4.03570 4.25679 4.30428 4.35498 4.36160 4.39880 4.48598 4.51323 4.55794 4.62609 4.66754 4.72368 4.74549 4.80642 4.92296 4.96867 5.04219 5.10700 5.17087 5.29872 5.34386 5.44465 5.51618 5.57463 5.64365 5.80797 6.19456 7.08351 8.25198 8.61497 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.015032 B = 0.003773 C = 0.003339 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1862.257923 B = 7419.016856 C = 8384.545915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.485 3.515 3 O -0.732 6.732 4 C -0.141 4.141 5 C -0.067 4.067 6 C -0.117 4.117 7 C -0.116 4.116 8 C -0.063 4.063 9 C -0.102 4.102 10 C -0.105 4.105 11 C -0.080 4.080 12 C 0.537 3.463 13 O -0.536 6.536 14 N -0.657 5.657 15 C 0.221 3.779 16 C -0.116 4.116 17 C -0.004 4.004 18 C -0.125 4.125 19 C 0.355 3.645 20 F -0.220 7.220 21 F -0.159 7.159 22 F -0.176 7.176 23 F -0.144 7.144 24 F -0.169 7.169 25 C -0.159 4.159 26 H 0.082 0.918 27 H 0.046 0.954 28 H 0.056 0.944 29 H 0.045 0.955 30 H 0.060 0.940 31 H 0.055 0.945 32 H 0.074 0.926 33 H 0.078 0.922 34 H 0.085 0.915 35 H 0.076 0.924 36 H 0.073 0.927 37 H 0.125 0.875 38 H 0.429 0.571 39 H 0.183 0.817 40 H 0.245 0.755 41 H 0.205 0.795 42 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.542 1.444 -4.527 9.775 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 O -0.612 6.612 2 C 0.323 3.677 3 O -0.651 6.651 4 C -0.162 4.162 5 C -0.086 4.086 6 C -0.154 4.154 7 C -0.153 4.153 8 C -0.081 4.081 9 C -0.140 4.140 10 C -0.142 4.142 11 C -0.101 4.101 12 C 0.329 3.671 13 O -0.413 6.413 14 N -0.302 5.302 15 C 0.123 3.877 16 C -0.136 4.136 17 C -0.021 4.021 18 C -0.143 4.143 19 C 0.350 3.650 20 F -0.220 7.220 21 F -0.158 7.158 22 F -0.174 7.174 23 F -0.143 7.143 24 F -0.167 7.167 25 C -0.180 4.180 26 H 0.100 0.900 27 H 0.064 0.936 28 H 0.075 0.925 29 H 0.064 0.936 30 H 0.079 0.921 31 H 0.074 0.926 32 H 0.092 0.908 33 H 0.097 0.903 34 H 0.104 0.896 35 H 0.095 0.905 36 H 0.091 0.909 37 H 0.143 0.857 38 H 0.269 0.731 39 H 0.200 0.800 40 H 0.261 0.739 41 H 0.222 0.778 42 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges 7.654 1.408 -4.457 8.969 hybrid contribution -0.951 -0.861 -0.241 1.305 sum 6.704 0.547 -4.698 8.204 Atomic orbital electron populations 1.90673 1.18845 1.90353 1.61293 1.18697 0.86315 0.87283 0.75396 1.90602 1.74413 1.36469 1.63641 1.22266 1.00995 0.97885 0.95067 1.20762 0.95784 0.96761 0.95309 1.21583 0.96145 1.00079 0.97612 1.21616 0.98359 0.98823 0.96500 1.20825 0.95712 0.93378 0.98219 1.21536 0.98037 0.97906 0.96495 1.21540 0.99643 0.93859 0.99169 1.21289 0.97141 0.95696 0.95975 1.21153 0.89874 0.79716 0.76356 1.90565 1.22603 1.67996 1.60121 1.43608 1.11706 1.23889 1.51034 1.17507 0.89217 0.90633 0.90322 1.22061 1.02462 0.90289 0.98748 1.21898 0.86436 1.02486 0.91324 1.22393 1.03180 0.85781 1.02941 1.27377 0.63503 0.80289 0.93878 2.00000 1.79367 1.99942 1.42646 1.99921 1.82984 1.89293 1.43557 1.99916 1.50327 1.96628 1.70563 1.99919 1.70093 1.91944 1.52373 1.99924 1.96201 1.97715 1.22894 1.21528 0.92218 1.05581 0.98628 0.89960 0.93580 0.92484 0.93635 0.92123 0.92623 0.90791 0.90304 0.89592 0.90504 0.90874 0.85689 0.73105 0.80017 0.73888 0.77782 0.81593 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 325. 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 O -0.70 -40.23 12.86 22.72 0.29 -39.94 16 2 C 0.48 25.02 4.48 71.24 0.32 25.34 16 3 O -0.73 -41.90 17.98 19.04 0.34 -41.56 16 4 C -0.14 -5.55 2.63 -11.54 -0.03 -5.58 16 5 C -0.07 -2.45 2.71 -10.81 -0.03 -2.48 16 6 C -0.12 -4.69 5.20 30.60 0.16 -4.54 16 7 C -0.12 -4.42 5.39 30.59 0.16 -4.26 16 8 C -0.06 -1.97 2.39 -10.81 -0.03 -1.99 16 9 C -0.10 -2.39 5.71 30.59 0.17 -2.22 16 10 C -0.10 -2.68 5.71 30.58 0.17 -2.50 16 11 C -0.08 -2.70 2.55 -11.56 -0.03 -2.73 16 12 C 0.54 21.17 4.20 87.66 0.37 21.53 16 13 O -0.54 -24.57 10.86 5.57 0.06 -24.51 16 14 N -0.66 -22.47 3.81 -303.50 -1.15 -23.63 16 15 C 0.22 6.93 6.29 38.15 0.24 7.17 16 16 C -0.12 -2.58 9.97 22.39 0.22 -2.35 16 17 C 0.00 -0.06 10.04 22.25 0.22 0.16 16 18 C -0.12 -2.52 8.62 22.29 0.19 -2.33 16 19 C 0.36 11.30 4.82 22.25 0.11 11.41 16 20 F -0.22 -10.81 16.67 44.97 0.75 -10.06 16 21 F -0.16 -6.46 15.31 44.97 0.69 -5.78 16 22 F -0.18 -7.69 15.30 44.97 0.69 -7.00 16 23 F -0.14 -5.41 15.31 44.97 0.69 -4.72 16 24 F -0.17 -8.18 15.32 44.97 0.69 -7.49 16 25 C -0.16 -5.50 7.27 22.39 0.16 -5.34 16 26 H 0.08 2.99 8.12 -2.39 -0.02 2.97 16 27 H 0.05 1.78 8.14 -2.38 -0.02 1.76 16 28 H 0.06 2.01 8.14 -2.39 -0.02 1.99 16 29 H 0.04 2.30 5.64 -2.39 -0.01 2.29 16 30 H 0.06 2.04 8.14 -2.39 -0.02 2.02 16 31 H 0.06 2.63 5.34 -2.39 -0.01 2.62 16 32 H 0.07 2.25 8.14 -2.38 -0.02 2.23 16 33 H 0.08 1.62 8.14 -2.38 -0.02 1.60 16 34 H 0.09 1.58 8.14 -2.39 -0.02 1.56 16 35 H 0.08 1.70 8.14 -2.39 -0.02 1.68 16 36 H 0.07 1.67 8.14 -2.38 -0.02 1.65 16 37 H 0.13 3.17 8.14 -2.39 -0.02 3.15 16 38 H 0.43 12.75 8.52 -92.71 -0.79 11.96 16 39 H 0.18 3.73 8.06 -2.91 -0.02 3.71 16 40 H 0.25 0.47 8.06 -2.91 -0.02 0.45 16 41 H 0.21 3.09 7.39 -2.91 -0.02 3.07 16 42 H 0.17 6.76 5.58 -2.91 -0.02 6.75 16 Total: -1.00 -88.27 341.35 4.34 -83.92 By element: Atomic # 1 Polarization: 52.54 SS G_CDS: -1.09 Total: 51.45 kcal Atomic # 6 Polarization: 26.91 SS G_CDS: 2.39 Total: 29.30 kcal Atomic # 7 Polarization: -22.47 SS G_CDS: -1.15 Total: -23.63 kcal Atomic # 8 Polarization: -106.70 SS G_CDS: 0.70 Total: -106.00 kcal Atomic # 9 Polarization: -38.55 SS G_CDS: 3.50 Total: -35.05 kcal Total: -88.27 4.34 -83.92 kcal The number of atoms in the molecule is 42 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. REAL300000674720.mol2 43 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 290.927 kcal (2) G-P(sol) polarization free energy of solvation -88.266 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.661 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.343 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.924 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.003 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.17 seconds