Wall clock time and date at job start Mon Jan 13 2020 18:05:34 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 1.53003 * 1 3 3 C 1.52999 * 109.47334 * 2 1 4 4 C 1.52998 * 109.47281 * 120.00556 * 2 1 3 5 5 C 1.53003 * 109.47262 * 64.99737 * 4 2 1 6 6 C 1.53000 * 109.47100 * 64.99901 * 5 4 2 7 7 C 1.50694 * 109.47191 * 68.45707 * 6 5 4 8 8 O 1.21932 * 120.00130 * 13.58230 * 7 6 5 9 9 O 1.21928 * 120.00392 * 193.58070 * 7 6 5 10 10 C 1.50700 * 109.47213 * 184.99773 * 5 4 2 11 11 O 1.21290 * 119.99765 * 350.14278 * 10 5 4 12 12 N 1.34773 * 119.99803 * 170.13048 * 10 5 4 13 13 C 1.39928 * 119.99883 * 177.03463 * 12 10 5 14 14 C 1.38852 * 120.06600 * 27.59729 * 13 12 10 15 15 C 1.38134 * 119.92876 * 180.02562 * 14 13 12 16 16 C 1.38267 * 120.06937 * 0.02562 * 15 14 13 17 17 C 1.38301 * 120.13938 * 0.02562 * 16 15 14 18 Xx 1.81005 * 119.96107 * 179.97438 * 17 16 15 19 18 F 9.01817 * 153.26240 * 184.91085 * 5 1 2 20 19 F 1.61000 * 90.00207 * 314.99784 * 18 17 16 21 20 F 1.61000 * 89.99793 * 134.99784 * 18 17 16 22 21 F 1.60995 * 89.99900 * 44.99910 * 18 17 16 23 22 F 1.61002 * 89.99939 * 224.99735 * 18 17 16 24 23 C 1.38091 * 120.07127 * 359.67639 * 17 16 15 25 24 H 1.08992 * 109.47103 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46246 * 299.99632 * 1 2 3 27 26 H 1.08990 * 109.47154 * 59.99374 * 1 2 3 28 27 H 1.09007 * 109.46735 * 240.00456 * 2 1 3 29 28 H 1.09007 * 109.46837 * 60.00518 * 3 2 1 30 29 H 1.09001 * 109.46882 * 180.02562 * 3 2 1 31 30 H 1.09000 * 109.47531 * 300.00286 * 3 2 1 32 31 H 1.08998 * 109.47093 * 184.99720 * 4 2 1 33 32 H 1.09001 * 109.46840 * 304.99592 * 4 2 1 34 33 H 1.08999 * 109.46919 * 305.00141 * 5 4 2 35 34 H 1.09000 * 109.47157 * 188.45737 * 6 5 4 36 35 H 1.09002 * 109.47227 * 308.45796 * 6 5 4 37 36 H 0.97002 * 120.00357 * 357.05021 * 12 10 5 38 37 H 1.07999 * 120.04324 * 359.97287 * 14 13 12 39 38 H 1.08007 * 119.96984 * 180.02562 * 15 14 13 40 39 H 1.08004 * 119.92550 * 179.97438 * 16 15 14 41 40 H 1.08004 * 120.03557 * 180.02562 * 24 17 16 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 2.0401 1.4425 0.0000 4 6 2.0401 -0.7214 1.2491 5 6 1.6353 -2.1956 1.1878 6 6 2.3448 -2.8708 0.0124 7 6 3.8224 -2.9517 0.2969 8 8 4.2385 -2.7446 1.4242 9 8 4.6021 -3.2242 -0.6000 10 6 2.0295 -2.8786 2.4720 11 8 2.7343 -2.3027 3.2736 12 7 1.5986 -4.1293 2.7297 13 6 2.0148 -4.7869 3.8926 14 6 2.3597 -4.0543 5.0205 15 6 2.7707 -4.7063 6.1668 16 6 2.8393 -6.0871 6.1917 17 6 2.4974 -6.8196 5.0695 18 9 2.6671 -10.2347 5.1420 19 9 4.0270 -8.5386 5.8271 20 9 1.1523 -8.7152 4.3871 21 9 1.8690 -8.6337 6.5467 22 9 3.3104 -8.6201 3.6674 23 6 2.0799 -6.1740 3.9224 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3632 0.5138 0.8901 26 1 -0.3633 0.5139 -0.8898 27 1 1.8933 -0.5138 -0.8901 28 1 1.6768 1.9563 0.8901 29 1 3.1301 1.4424 -0.0005 30 1 1.6768 1.9564 -0.8899 31 1 3.1264 -0.6445 1.2950 32 1 1.6055 -0.2618 2.1369 33 1 0.5563 -2.2707 1.0526 34 1 1.9456 -3.8758 -0.1242 35 1 2.1808 -2.2883 -0.8942 36 1 1.0002 -4.5738 2.1090 37 1 2.3076 -2.9757 5.0015 38 1 3.0388 -4.1371 7.0447 39 1 3.1614 -6.5945 7.0890 40 1 1.8127 -6.7466 3.0466 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 REAL300000674706.mol2 41 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 18:05:34 Heat of formation + Delta-G solvation = 193.635972 kcal Electronic energy + Delta-G solvation = -33394.453432 eV Core-core repulsion = 27796.633642 eV Total energy + Delta-G solvation = -5597.819789 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 11.38 seconds Orbital eigenvalues (eV) -44.57945 -44.35908 -43.80490 -43.65972 -43.63139 -42.14242 -40.56007 -39.19180 -37.62710 -36.06433 -34.81709 -33.52945 -32.46334 -31.01685 -28.09338 -27.92027 -25.74615 -24.23272 -23.42139 -21.43763 -21.00716 -19.61396 -18.84959 -18.06428 -17.82206 -16.83797 -16.67446 -16.50946 -15.65808 -15.52268 -15.47017 -15.32305 -15.30457 -15.16928 -15.00145 -14.94137 -14.81779 -14.57539 -14.29955 -14.27592 -14.09543 -14.00896 -13.81595 -13.56645 -13.49265 -13.42234 -13.39039 -13.24241 -13.08890 -13.03967 -12.84901 -12.48180 -12.40191 -12.12387 -12.07985 -11.88898 -11.56216 -11.46532 -11.30610 -11.10794 -10.83078 -10.57259 -10.17179 -10.07931 -9.67480 -9.42168 -5.23858 -4.84215 -3.08751 -0.62768 -0.45577 1.53301 1.74719 2.19350 2.85206 3.13833 3.18177 3.33139 3.47353 3.69065 3.80489 3.82858 3.98844 4.15814 4.19957 4.25092 4.32879 4.44491 4.49058 4.63007 4.74271 4.78737 4.81180 4.86869 4.93829 4.95790 4.98004 5.01793 5.11030 5.19494 5.29359 5.35676 5.42194 5.57052 5.63944 6.23303 7.15695 8.18451 8.43667 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.018466 B = 0.003128 C = 0.002995 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1515.954989 B = 8949.972159 C = 9345.853174 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.140 4.140 2 C -0.102 4.102 3 C -0.143 4.143 4 C -0.087 4.087 5 C -0.076 4.076 6 C -0.168 4.168 7 C 0.458 3.542 8 O -0.695 6.695 9 O -0.762 6.762 10 C 0.541 3.459 11 O -0.512 6.512 12 N -0.666 5.666 13 C 0.219 3.781 14 C -0.122 4.122 15 C -0.008 4.008 16 C -0.129 4.129 17 C 0.377 3.623 18 F -0.071 7.071 19 F -0.115 7.115 20 F -0.208 7.208 21 F -0.234 7.234 22 F -0.241 7.241 23 C -0.173 4.173 24 H 0.065 0.935 25 H 0.066 0.934 26 H 0.064 0.936 27 H 0.054 0.946 28 H 0.066 0.934 29 H 0.030 0.970 30 H 0.069 0.931 31 H 0.030 0.970 32 H 0.075 0.925 33 H 0.139 0.861 34 H 0.086 0.914 35 H 0.089 0.911 36 H 0.428 0.572 37 H 0.186 0.814 38 H 0.235 0.765 39 H 0.198 0.802 40 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.412 5.050 10.525 18.546 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 -0.197 4.197 2 C -0.121 4.121 3 C -0.201 4.201 4 C -0.125 4.125 5 C -0.097 4.097 6 C -0.207 4.207 7 C 0.298 3.702 8 O -0.611 6.611 9 O -0.682 6.682 10 C 0.331 3.669 11 O -0.385 6.385 12 N -0.311 5.311 13 C 0.121 3.879 14 C -0.142 4.142 15 C -0.025 4.025 16 C -0.147 4.147 17 C 0.372 3.628 18 F -0.071 7.071 19 F -0.114 7.114 20 F -0.207 7.207 21 F -0.233 7.233 22 F -0.240 7.240 23 C -0.194 4.194 24 H 0.084 0.916 25 H 0.085 0.915 26 H 0.083 0.917 27 H 0.072 0.928 28 H 0.085 0.915 29 H 0.049 0.951 30 H 0.088 0.912 31 H 0.049 0.951 32 H 0.094 0.906 33 H 0.156 0.844 34 H 0.105 0.895 35 H 0.108 0.892 36 H 0.267 0.733 37 H 0.203 0.797 38 H 0.251 0.749 39 H 0.215 0.785 40 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -13.531 5.598 11.060 18.351 hybrid contribution 0.297 -2.239 -1.067 2.498 sum -13.235 3.359 9.993 16.920 Atomic orbital electron populations 1.21857 0.92585 1.02645 1.02662 1.21211 0.97830 0.96168 0.96885 1.21795 0.99851 0.95737 1.02681 1.21355 1.00186 0.92206 0.98722 1.21165 1.02345 0.96119 0.90034 1.22473 0.97629 1.01748 0.98864 1.19382 0.89753 0.75919 0.85146 1.90702 1.81732 1.60837 1.27820 1.90614 1.61891 1.62539 1.53198 1.20921 0.77350 0.80203 0.88397 1.90509 1.33902 1.65248 1.48806 1.43749 1.48895 1.16176 1.22266 1.17577 0.96566 0.85091 0.88659 1.22470 0.97165 1.04337 0.90182 1.21955 0.94428 0.85812 1.00314 1.22312 1.03249 0.91046 0.98134 1.26974 1.08897 0.30064 0.96909 1.99962 1.74198 1.37117 1.95778 1.99951 1.83132 1.99195 1.29132 1.99913 1.68227 1.58043 1.94521 1.99926 1.38811 1.95223 1.89315 1.99931 1.88066 1.98025 1.37939 1.21216 1.07003 0.91321 0.99816 0.91570 0.91536 0.91706 0.92805 0.91510 0.95078 0.91179 0.95130 0.90610 0.84360 0.89534 0.89227 0.73285 0.79739 0.74899 0.78482 0.80739 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 210. 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 -0.14 -2.52 8.95 71.98 0.64 -1.88 16 2 C -0.10 -2.72 2.79 -10.79 -0.03 -2.75 16 3 C -0.14 -3.53 9.19 71.98 0.66 -2.87 16 4 C -0.09 -2.86 3.31 30.59 0.10 -2.76 16 5 C -0.08 -2.37 2.34 -11.54 -0.03 -2.40 16 6 C -0.17 -6.79 5.50 29.85 0.16 -6.62 16 7 C 0.46 27.49 7.29 71.23 0.52 28.01 16 8 O -0.69 -44.29 12.90 25.97 0.33 -43.96 16 9 O -0.76 -53.87 18.00 19.03 0.34 -53.52 16 10 C 0.54 18.31 5.05 87.66 0.44 18.76 16 11 O -0.51 -20.42 11.52 18.85 0.22 -20.20 16 12 N -0.67 -17.53 5.36 -303.51 -1.63 -19.16 16 13 C 0.22 5.49 6.42 38.15 0.24 5.73 16 14 C -0.12 -2.50 8.76 22.39 0.20 -2.30 16 15 C -0.01 -0.10 10.04 22.25 0.22 0.12 16 16 C -0.13 -2.25 8.62 22.29 0.19 -2.05 16 17 C 0.38 9.99 4.82 22.25 0.11 10.10 16 18 F -0.07 -2.90 16.66 44.97 0.75 -2.15 16 19 F -0.11 -4.03 15.32 44.97 0.69 -3.35 16 20 F -0.21 -7.86 15.29 44.97 0.69 -7.17 16 21 F -0.23 -8.09 15.30 44.97 0.69 -7.40 16 22 F -0.24 -10.02 15.33 44.97 0.69 -9.33 16 23 C -0.17 -4.48 8.52 22.39 0.19 -4.29 16 24 H 0.07 1.04 6.46 -2.39 -0.02 1.03 16 25 H 0.07 1.04 8.14 -2.39 -0.02 1.02 16 26 H 0.06 1.01 8.14 -2.39 -0.02 0.99 16 27 H 0.05 1.65 6.19 -2.38 -0.01 1.64 16 28 H 0.07 1.42 8.14 -2.38 -0.02 1.40 16 29 H 0.03 0.90 8.14 -2.39 -0.02 0.88 16 30 H 0.07 1.43 8.14 -2.39 -0.02 1.41 16 31 H 0.03 1.36 6.66 -2.39 -0.02 1.35 16 32 H 0.08 2.20 8.10 -2.39 -0.02 2.18 16 33 H 0.14 2.79 6.34 -2.39 -0.02 2.78 16 34 H 0.09 3.04 8.14 -2.39 -0.02 3.02 16 35 H 0.09 3.44 6.12 -2.39 -0.01 3.42 16 36 H 0.43 8.34 8.79 -92.71 -0.82 7.53 16 37 H 0.19 4.11 5.70 -2.91 -0.02 4.09 16 38 H 0.23 0.53 8.06 -2.91 -0.02 0.50 16 39 H 0.20 2.63 7.39 -2.91 -0.02 2.61 16 40 H 0.18 4.61 7.39 -2.91 -0.02 4.59 16 Total: -1.00 -96.31 343.34 5.29 -91.02 By element: Atomic # 1 Polarization: 41.55 SS G_CDS: -1.11 Total: 40.44 kcal Atomic # 6 Polarization: 31.16 SS G_CDS: 3.63 Total: 34.80 kcal Atomic # 7 Polarization: -17.53 SS G_CDS: -1.63 Total: -19.16 kcal Atomic # 8 Polarization: -118.58 SS G_CDS: 0.89 Total: -117.69 kcal Atomic # 9 Polarization: -32.91 SS G_CDS: 3.50 Total: -29.41 kcal Total: -96.31 5.29 -91.02 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. REAL300000674706.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 284.655 kcal (2) G-P(sol) polarization free energy of solvation -96.311 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.292 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.019 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.636 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.38 seconds