Wall clock time and date at job start Tue Jan 14 2020 11:59:27 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 1.52994 * 1 3 3 C 1.53002 * 109.46986 * 2 1 4 4 C 1.52993 * 109.47426 * 119.99917 * 2 1 3 5 5 C 1.53000 * 109.47360 * 300.00374 * 4 2 1 6 6 N 1.46495 * 109.47405 * 180.02562 * 5 4 2 7 7 C 1.34782 * 120.00291 * 180.02562 * 6 5 4 8 8 O 1.21586 * 119.99584 * 359.97438 * 7 6 5 9 9 N 1.34773 * 120.00297 * 179.97438 * 7 6 5 10 10 C 1.39937 * 120.00180 * 175.37162 * 9 7 6 11 11 C 1.38863 * 120.07252 * 215.35739 * 10 9 7 12 12 C 1.38114 * 119.93228 * 179.97438 * 11 10 9 13 13 C 1.38282 * 120.07026 * 0.02562 * 12 11 10 14 Xx 1.81001 * 119.92945 * 180.02562 * 13 12 11 15 14 F 9.67592 * 135.75616 * 139.82836 * 6 1 2 16 15 F 1.61007 * 90.00112 * 134.99830 * 14 13 12 17 16 F 1.60991 * 90.00019 * 314.99686 * 14 13 12 18 17 F 1.60998 * 89.99635 * 224.99405 * 14 13 12 19 18 F 1.61000 * 90.00156 * 44.99685 * 14 13 12 20 19 C 1.38284 * 120.13827 * 359.97394 * 13 12 11 21 20 C 1.38112 * 120.06914 * 359.79111 * 20 13 12 22 21 C 1.50704 * 109.47096 * 239.99946 * 2 1 3 23 22 O 1.21924 * 119.99803 * 149.99384 * 22 2 1 24 23 O 1.21918 * 120.00259 * 330.00014 * 22 2 1 25 24 H 1.09000 * 109.47568 * 60.00108 * 1 2 3 26 25 H 1.09009 * 109.47296 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.47298 * 299.99676 * 1 2 3 28 27 H 1.08994 * 109.47194 * 59.99725 * 3 2 1 29 28 H 1.08997 * 109.47114 * 180.02562 * 3 2 1 30 29 H 1.08997 * 109.47130 * 299.99864 * 3 2 1 31 30 H 1.09005 * 109.47242 * 60.00133 * 4 2 1 32 31 H 1.08997 * 109.47767 * 180.02562 * 4 2 1 33 32 H 1.09005 * 109.46746 * 300.00062 * 5 4 2 34 33 H 1.08997 * 109.47213 * 59.99652 * 5 4 2 35 34 H 0.97009 * 120.00279 * 359.97438 * 6 5 4 36 35 H 0.96998 * 120.00002 * 355.36811 * 9 7 6 37 36 H 1.07998 * 120.03459 * 359.95584 * 11 10 9 38 37 H 1.07999 * 119.96602 * 179.97438 * 12 11 10 39 38 H 1.08000 * 119.96254 * 180.02562 * 20 13 12 40 39 H 1.08003 * 120.03728 * 180.02562 * 21 20 13 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0400 -0.7212 1.2492 5 6 1.5300 0.0000 2.4985 6 7 2.0189 -0.6902 3.6946 7 6 1.6929 -0.2301 4.9188 8 8 0.9935 0.7582 5.0303 9 7 2.1423 -0.8653 6.0192 10 6 1.8856 -0.3337 7.2879 11 6 2.8313 -0.4547 8.2975 12 6 2.5751 0.0715 9.5485 13 6 1.3781 0.7180 9.7964 14 9 0.7545 2.0210 12.8964 15 9 0.4966 2.7592 10.7581 16 9 1.5965 0.0546 12.1159 17 9 -0.4375 0.7841 11.3985 18 9 2.5308 2.0297 11.4754 19 6 0.4342 0.8402 8.7931 20 6 0.6865 0.3204 7.5387 21 6 2.0323 -0.7104 -1.2305 22 8 3.0976 -0.3881 -1.7283 23 8 1.3734 -1.6074 -1.7282 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8900 27 1 1.6766 1.9564 0.8899 28 1 3.1299 1.4426 -0.0005 29 1 1.6766 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2492 31 1 3.1300 -0.7208 1.2495 32 1 1.8933 1.0277 2.4984 33 1 0.4400 -0.0001 2.4985 34 1 2.5766 -1.4789 3.6056 35 1 2.6436 -1.6911 5.9318 36 1 3.7660 -0.9601 8.1048 37 1 3.3101 -0.0227 10.3342 38 1 -0.4995 1.3461 8.9897 39 1 -0.0509 0.4165 6.7554 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477276.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 11:59:27 Heat of formation + Delta-G solvation = 197.538797 kcal Electronic energy + Delta-G solvation = -31706.029177 eV Core-core repulsion = 26042.952715 eV Total energy + Delta-G solvation = -5663.076461 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 46.33 seconds Orbital eigenvalues (eV) -44.30956 -44.16275 -44.11598 -44.01727 -43.44389 -42.13368 -40.57218 -40.10277 -37.41743 -36.10638 -35.14633 -34.88187 -32.86345 -31.13724 -29.31586 -27.97160 -25.63992 -24.67892 -23.76464 -22.25797 -22.09896 -19.87713 -19.18446 -18.70578 -17.27440 -17.21311 -16.66524 -16.47162 -16.12981 -15.95618 -15.87618 -15.59322 -15.40604 -15.28177 -15.08341 -15.02269 -14.97510 -14.66154 -14.23840 -14.19998 -14.10340 -14.09332 -14.04350 -13.89935 -13.82800 -13.74997 -13.58210 -13.54148 -13.09860 -13.02339 -12.81696 -12.60640 -12.31064 -12.21447 -12.02181 -11.82765 -11.76055 -11.57167 -11.42913 -11.32215 -10.73845 -10.28345 -10.24929 -10.18128 -9.68503 -9.33221 -5.17863 -4.72480 -3.04080 -0.73947 -0.39235 1.25514 1.68749 2.14150 2.76758 2.87098 3.08004 3.18386 3.40612 3.48402 3.78191 3.97996 4.05429 4.17225 4.18183 4.29946 4.37445 4.46405 4.49793 4.57213 4.72253 4.77856 4.80509 4.81535 4.91707 4.97164 5.06018 5.15991 5.26816 5.28606 5.34413 5.50177 5.56838 5.73964 6.81113 7.28931 8.11169 8.43364 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.030339 B = 0.001923 C = 0.001894 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 922.686009 B =14559.094972 C =14780.887558 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C -0.127 4.127 3 C -0.115 4.115 4 C -0.093 4.093 5 C 0.149 3.851 6 N -0.720 5.720 7 C 0.704 3.296 8 O -0.602 6.602 9 N -0.661 5.661 10 C 0.197 3.803 11 C -0.061 4.061 12 C -0.079 4.079 13 C 0.308 3.692 14 F -0.223 7.223 15 F -0.167 7.167 16 F -0.151 7.151 17 F -0.160 7.160 18 F -0.159 7.159 19 C -0.087 4.087 20 C -0.071 4.071 21 C 0.477 3.523 22 O -0.740 6.740 23 O -0.740 6.740 24 H 0.031 0.969 25 H 0.044 0.956 26 H 0.085 0.915 27 H 0.085 0.915 28 H 0.044 0.956 29 H 0.031 0.969 30 H 0.063 0.937 31 H 0.062 0.938 32 H 0.074 0.926 33 H 0.076 0.924 34 H 0.416 0.584 35 H 0.439 0.561 36 H 0.228 0.772 37 H 0.196 0.804 38 H 0.177 0.823 39 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.855 -2.393 24.614 24.800 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 -0.172 4.172 2 C -0.129 4.129 3 C -0.172 4.172 4 C -0.131 4.131 5 C 0.025 3.975 6 N -0.374 5.374 7 C 0.404 3.596 8 O -0.480 6.480 9 N -0.310 5.310 10 C 0.099 3.901 11 C -0.080 4.080 12 C -0.097 4.097 13 C 0.302 3.698 14 F -0.223 7.223 15 F -0.166 7.166 16 F -0.150 7.150 17 F -0.159 7.159 18 F -0.157 7.157 19 C -0.106 4.106 20 C -0.091 4.091 21 C 0.316 3.684 22 O -0.659 6.659 23 O -0.658 6.658 24 H 0.050 0.950 25 H 0.063 0.937 26 H 0.104 0.896 27 H 0.104 0.896 28 H 0.063 0.937 29 H 0.050 0.950 30 H 0.081 0.919 31 H 0.081 0.919 32 H 0.092 0.908 33 H 0.094 0.906 34 H 0.253 0.747 35 H 0.281 0.719 36 H 0.244 0.756 37 H 0.213 0.787 38 H 0.194 0.806 39 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 1.398 -1.748 24.167 24.271 hybrid contribution -0.027 0.008 0.794 0.795 sum 1.370 -1.740 24.961 25.060 Atomic orbital electron populations 1.21586 0.93182 1.01280 1.01156 1.21378 0.97458 0.97357 0.96746 1.21586 1.00550 0.93942 1.01137 1.21363 1.00659 0.99163 0.91891 1.21272 0.99503 0.95903 0.80854 1.44993 1.55504 1.33469 1.03474 1.15935 0.80207 0.82500 0.80937 1.90961 1.42780 1.28632 1.85667 1.42344 1.58940 1.28556 1.01198 1.17960 0.92324 0.94309 0.85540 1.21423 1.00824 1.00446 0.85322 1.21753 0.94025 0.95035 0.98883 1.27702 0.98030 1.01167 0.42907 2.00000 1.37889 1.91744 1.92678 1.99920 1.60737 1.83626 1.72283 1.99917 1.49653 1.69644 1.95799 1.99920 1.32437 1.99955 1.83565 1.99916 1.20192 1.96828 1.98801 1.21599 1.01667 1.00537 0.86749 1.21542 0.98400 0.98018 0.91137 1.19233 0.82955 0.81296 0.84878 1.90563 1.31153 1.74307 1.69828 1.90561 1.65041 1.40403 1.69823 0.94990 0.93669 0.89587 0.89629 0.93712 0.94985 0.91853 0.91909 0.90800 0.90610 0.74705 0.71896 0.75582 0.78679 0.80558 0.79927 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 913. 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 -0.11 -4.34 7.72 71.98 0.56 -3.79 16 2 C -0.13 -5.43 0.76 -52.93 -0.04 -5.47 16 3 C -0.11 -4.37 7.72 71.98 0.56 -3.81 16 4 C -0.09 -2.96 4.37 30.59 0.13 -2.83 16 5 C 0.15 3.32 4.97 86.38 0.43 3.75 16 6 N -0.72 -10.01 5.56 -478.54 -2.66 -12.67 16 7 C 0.70 9.19 8.41 179.05 1.51 10.69 16 8 O -0.60 -12.46 13.78 -3.99 -0.05 -12.51 16 9 N -0.66 -2.04 5.34 -317.19 -1.69 -3.73 16 10 C 0.20 0.70 6.30 38.15 0.24 0.94 16 11 C -0.06 0.11 9.97 22.39 0.22 0.33 16 12 C -0.08 -0.36 8.61 22.25 0.19 -0.16 16 13 C 0.31 4.10 4.82 22.29 0.11 4.21 16 14 F -0.22 -8.43 16.66 44.97 0.75 -7.68 16 15 F -0.17 -4.96 15.30 44.97 0.69 -4.27 16 16 F -0.15 -3.95 15.30 44.97 0.69 -3.26 16 17 F -0.16 -4.55 15.31 44.97 0.69 -3.86 16 18 F -0.16 -4.32 15.30 44.97 0.69 -3.64 16 19 C -0.09 -0.92 8.61 22.25 0.19 -0.73 16 20 C -0.07 -0.57 8.69 22.39 0.19 -0.38 16 21 C 0.48 29.48 6.81 71.24 0.48 29.96 16 22 O -0.74 -51.06 17.07 19.04 0.33 -50.73 16 23 O -0.74 -51.01 17.07 19.06 0.33 -50.68 16 24 H 0.03 1.27 8.14 -2.39 -0.02 1.25 16 25 H 0.04 1.80 7.85 -2.38 -0.02 1.78 16 26 H 0.09 2.44 6.43 -2.39 -0.02 2.42 16 27 H 0.09 2.45 6.43 -2.39 -0.02 2.44 16 28 H 0.04 1.80 7.85 -2.39 -0.02 1.78 16 29 H 0.03 1.28 8.14 -2.39 -0.02 1.26 16 30 H 0.06 2.06 8.14 -2.38 -0.02 2.04 16 31 H 0.06 2.05 8.14 -2.39 -0.02 2.03 16 32 H 0.07 1.72 6.43 -2.38 -0.02 1.70 16 33 H 0.08 1.73 6.43 -2.39 -0.02 1.71 16 34 H 0.42 3.44 8.49 -92.70 -0.79 2.66 16 35 H 0.44 -2.09 8.84 -92.71 -0.82 -2.91 16 36 H 0.23 -2.50 8.06 -2.91 -0.02 -2.52 16 37 H 0.20 0.44 7.39 -2.91 -0.02 0.42 16 38 H 0.18 1.97 7.39 -2.91 -0.02 1.95 16 39 H 0.18 1.95 6.23 -2.91 -0.02 1.93 16 Total: -1.00 -103.04 344.85 2.65 -100.39 By element: Atomic # 1 Polarization: 21.81 SS G_CDS: -1.87 Total: 19.94 kcal Atomic # 6 Polarization: 27.94 SS G_CDS: 4.77 Total: 32.71 kcal Atomic # 7 Polarization: -12.05 SS G_CDS: -4.36 Total: -16.41 kcal Atomic # 8 Polarization: -114.52 SS G_CDS: 0.60 Total: -113.93 kcal Atomic # 9 Polarization: -26.21 SS G_CDS: 3.50 Total: -22.71 kcal Total: -103.04 2.65 -100.39 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. REAL300013477276.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 297.929 kcal (2) G-P(sol) polarization free energy of solvation -103.038 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.891 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.390 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 46.33 seconds