Wall clock time and date at job start Mon Jan 13 2020 19:46:45 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 O 1.42904 * 1 3 3 C 1.42896 * 113.99852 * 2 1 4 4 C 1.50700 * 109.47330 * 90.00052 * 3 2 1 5 5 O 1.21924 * 119.99851 * 6.24475 * 4 3 2 6 6 O 1.21928 * 119.99920 * 186.25134 * 4 3 2 7 7 C 1.50703 * 109.46936 * 209.99636 * 3 2 1 8 8 O 1.21285 * 119.99787 * 342.90556 * 7 3 2 9 9 N 1.34780 * 120.00291 * 162.90169 * 7 3 2 10 10 C 1.46508 * 119.99471 * 4.52146 * 9 7 3 11 11 C 1.46499 * 120.00097 * 184.51574 * 9 7 3 12 12 C 1.50702 * 109.46974 * 90.00290 * 11 9 7 13 13 C 1.38210 * 119.99952 * 270.27542 * 12 11 9 14 14 C 1.38254 * 119.99885 * 180.02562 * 13 12 11 15 15 C 1.38221 * 120.00061 * 359.97182 * 14 13 12 16 16 C 1.38254 * 119.99876 * 359.97438 * 15 14 13 17 Xx 1.81000 * 120.00047 * 179.97438 * 16 15 14 18 17 F 9.93669 * 105.07449 * 310.20220 * 2 1 3 19 18 F 1.61002 * 89.99868 * 315.00174 * 17 16 15 20 19 F 1.60999 * 90.00154 * 134.99681 * 17 16 15 21 20 F 1.61000 * 89.99963 * 44.99623 * 17 16 15 22 21 F 1.60995 * 90.00130 * 224.99905 * 17 16 15 23 22 C 1.38218 * 120.00122 * 359.81388 * 16 15 14 24 23 H 1.08998 * 109.47382 * 180.02562 * 1 2 3 25 24 H 1.09001 * 109.47462 * 300.00298 * 1 2 3 26 25 H 1.09000 * 109.46848 * 60.00295 * 1 2 3 27 26 H 1.09000 * 109.47425 * 329.99673 * 3 2 1 28 27 H 1.09000 * 109.47065 * 87.54082 * 10 9 7 29 28 H 1.09002 * 109.46329 * 207.53730 * 10 9 7 30 29 H 1.08997 * 109.46923 * 327.53673 * 10 9 7 31 30 H 1.08997 * 109.46783 * 210.00151 * 11 9 7 32 31 H 1.08997 * 109.47275 * 330.00294 * 11 9 7 33 32 H 1.08000 * 120.00093 * 359.96967 * 13 12 11 34 33 H 1.07997 * 120.00260 * 179.97438 * 14 13 12 35 34 H 1.08003 * 119.99813 * 179.97438 * 15 14 13 36 35 H 1.07997 * 119.99571 * 180.02562 * 23 16 15 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3054 0.0000 4 6 2.2146 1.7644 1.4208 5 8 1.9997 0.9993 2.3454 6 8 2.5947 2.9009 1.6456 7 6 3.3387 1.2638 -0.7104 8 8 3.8940 0.2017 -0.8961 9 7 3.9096 2.4069 -1.1393 10 6 3.2889 3.6971 -0.8287 11 6 5.1509 2.3591 -1.9160 12 6 4.8218 2.2688 -3.3839 13 6 4.6652 1.0329 -3.9823 14 6 4.3638 0.9501 -5.3290 15 6 4.2184 2.1033 -6.0769 16 6 4.3739 3.3397 -5.4780 17 9 4.0133 6.1933 -7.3282 18 9 5.0788 4.2024 -7.6291 19 9 3.2897 5.4975 -5.2859 20 9 2.8564 4.2431 -7.1361 21 9 5.5122 5.4568 -5.7790 22 6 4.6710 3.4226 -4.1307 23 1 -0.3634 -1.0276 0.0005 24 1 -0.3634 0.5139 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.3450 1.9994 -0.5139 27 1 3.6481 4.0497 0.1381 28 1 3.5513 4.4214 -1.6000 29 1 2.2058 3.5801 -0.7934 30 1 5.7316 3.2623 -1.7287 31 1 5.7317 1.4857 -1.6195 32 1 4.7792 0.1317 -3.3980 33 1 4.2419 -0.0157 -5.7967 34 1 3.9834 2.0386 -7.1290 35 1 4.7920 4.3884 -3.6629 RHF calculation, no. of doubly occupied orbitals= 63 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947784.mol2 36 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 19:46:45 Heat of formation + Delta-G solvation = 175.241105 kcal Electronic energy + Delta-G solvation = -31669.222372 eV Core-core repulsion = 26062.997967 eV Total energy + Delta-G solvation = -5606.224405 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 24.40 seconds Orbital eigenvalues (eV) -44.57554 -44.32123 -43.81191 -43.71288 -43.56856 -41.75964 -40.87556 -39.40381 -38.05807 -36.77135 -34.96720 -33.56650 -32.45252 -30.43973 -28.48595 -27.32294 -26.40761 -24.02102 -23.03763 -21.47926 -20.06160 -18.65199 -18.20376 -17.88077 -17.58131 -17.04002 -16.77320 -16.45251 -15.74754 -15.61457 -15.37420 -15.31739 -15.15684 -15.07391 -14.90045 -14.83114 -14.74543 -14.41071 -14.26688 -14.18497 -14.01480 -13.97283 -13.85415 -13.57910 -13.50422 -13.42709 -13.34541 -13.24751 -13.18343 -13.03784 -12.69482 -12.48126 -12.29007 -12.06982 -11.39082 -11.10892 -11.06271 -10.75907 -10.59946 -10.37980 -10.29344 -9.84974 -9.35143 -5.24285 -4.82568 -3.05109 -0.69096 -0.52159 1.35039 1.59516 2.06914 2.70228 2.87549 2.94214 3.03547 3.37817 3.47165 3.57970 3.63141 3.85816 4.01459 4.03228 4.20235 4.23901 4.37208 4.43784 4.49466 4.54751 4.57935 4.72103 4.74923 4.77462 4.94782 5.06687 5.16075 5.41755 5.94977 6.16709 6.97828 7.85961 8.21434 Molecular weight = 330.09amu Principal moments of inertia in cm(-1) A = 0.018366 B = 0.003666 C = 0.003523 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1524.189182 B = 7635.344321 C = 7946.525098 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.376 6.376 3 C 0.009 3.991 4 C 0.469 3.531 5 O -0.715 6.715 6 O -0.697 6.697 7 C 0.539 3.461 8 O -0.549 6.549 9 N -0.600 5.600 10 C 0.085 3.915 11 C 0.148 3.852 12 C -0.047 4.047 13 C -0.076 4.076 14 C -0.031 4.031 15 C -0.104 4.104 16 C 0.350 3.650 17 F -0.075 7.075 18 F -0.247 7.247 19 F -0.221 7.221 20 F -0.118 7.118 21 F -0.210 7.210 22 C -0.103 4.103 23 H 0.111 0.889 24 H 0.021 0.979 25 H 0.065 0.935 26 H 0.105 0.895 27 H 0.061 0.939 28 H 0.099 0.901 29 H 0.060 0.940 30 H 0.129 0.871 31 H 0.115 0.885 32 H 0.176 0.824 33 H 0.226 0.774 34 H 0.194 0.806 35 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.247 -2.667 -18.879 19.534 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 -0.066 4.066 2 O -0.294 6.294 3 C -0.054 4.054 4 C 0.305 3.695 5 O -0.631 6.631 6 O -0.614 6.614 7 C 0.327 3.673 8 O -0.427 6.427 9 N -0.334 5.334 10 C -0.057 4.057 11 C 0.027 3.973 12 C -0.049 4.049 13 C -0.094 4.094 14 C -0.048 4.048 15 C -0.122 4.122 16 C 0.346 3.654 17 F -0.075 7.075 18 F -0.245 7.245 19 F -0.219 7.219 20 F -0.118 7.118 21 F -0.208 7.208 22 C -0.121 4.121 23 H 0.129 0.871 24 H 0.040 0.960 25 H 0.083 0.917 26 H 0.122 0.878 27 H 0.079 0.921 28 H 0.117 0.883 29 H 0.079 0.921 30 H 0.147 0.853 31 H 0.133 0.867 32 H 0.193 0.807 33 H 0.243 0.757 34 H 0.211 0.789 35 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges 4.700 -3.286 -18.521 19.389 hybrid contribution -0.665 1.786 -0.455 1.959 sum 4.035 -1.500 -18.976 19.458 Atomic orbital electron populations 1.22983 0.79425 1.04247 0.99928 1.87845 1.21453 1.25122 1.95027 1.23165 0.95041 0.87102 1.00090 1.19064 0.77487 0.85023 0.87911 1.90642 1.62869 1.61590 1.48049 1.90611 1.58206 1.25102 1.87514 1.19966 0.86192 0.84012 0.77178 1.90556 1.64132 1.30416 1.57563 1.47733 1.26038 1.06512 1.53071 1.22038 0.98443 0.83160 1.02056 1.20732 0.85741 1.07691 0.83178 1.20490 0.99714 0.88827 0.95864 1.22203 0.92694 0.98718 0.95795 1.22006 0.95346 0.95749 0.91706 1.22326 1.00115 0.83479 1.06233 1.27407 1.11303 0.49383 0.77341 1.99963 1.72021 1.72258 1.63262 1.99928 1.33312 1.94924 1.96345 1.99932 1.93389 1.82677 1.45950 1.99949 1.76680 1.84637 1.50498 1.99914 1.68430 1.85294 1.67188 1.21739 0.99772 1.02512 0.88110 0.87113 0.96010 0.91664 0.87790 0.92080 0.88271 0.92134 0.85314 0.86695 0.80654 0.75729 0.78900 0.80361 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 558. 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 0.03 1.07 10.81 113.37 1.23 2.29 16 2 O -0.38 -17.58 9.48 -121.03 -1.15 -18.73 16 3 C 0.01 0.44 2.29 29.10 0.07 0.51 16 4 C 0.47 28.53 7.34 71.24 0.52 29.05 16 5 O -0.71 -50.09 17.41 25.14 0.44 -49.65 16 6 O -0.70 -43.16 14.73 19.03 0.28 -42.88 16 7 C 0.54 21.83 6.95 87.66 0.61 22.44 16 8 O -0.55 -23.29 15.87 15.41 0.24 -23.04 16 9 N -0.60 -18.37 2.86 -851.11 -2.43 -20.80 16 10 C 0.08 2.56 8.95 127.77 1.14 3.70 16 11 C 0.15 2.92 5.55 85.63 0.48 3.40 16 12 C -0.05 -0.71 5.46 -19.87 -0.11 -0.82 16 13 C -0.08 -0.83 9.70 22.27 0.22 -0.62 16 14 C -0.03 -0.17 10.05 22.27 0.22 0.06 16 15 C -0.10 -1.12 8.62 22.27 0.19 -0.93 16 16 C 0.35 6.64 4.82 22.27 0.11 6.75 16 17 F -0.08 -2.76 16.66 44.97 0.75 -2.01 16 18 F -0.25 -7.63 15.32 44.97 0.69 -6.94 16 19 F -0.22 -7.29 15.30 44.97 0.69 -6.60 16 20 F -0.12 -3.46 15.31 44.97 0.69 -2.77 16 21 F -0.21 -6.88 15.32 44.97 0.69 -6.19 16 22 C -0.10 -1.72 8.28 22.27 0.18 -1.54 16 23 H 0.11 3.20 8.14 -2.39 -0.02 3.18 16 24 H 0.02 0.85 8.14 -2.39 -0.02 0.83 16 25 H 0.06 1.81 8.08 -2.39 -0.02 1.80 16 26 H 0.10 4.18 6.26 -2.39 -0.01 4.17 16 27 H 0.06 2.25 6.60 -2.39 -0.02 2.23 16 28 H 0.10 2.07 8.05 -2.39 -0.02 2.05 16 29 H 0.06 1.96 5.96 -2.39 -0.01 1.95 16 30 H 0.13 1.84 8.02 -2.39 -0.02 1.82 16 31 H 0.12 2.33 7.31 -2.39 -0.02 2.31 16 32 H 0.18 2.05 7.78 -2.91 -0.02 2.03 16 33 H 0.23 -0.79 8.06 -2.91 -0.02 -0.81 16 34 H 0.19 1.58 7.40 -2.91 -0.02 1.56 16 35 H 0.18 3.00 7.40 -2.91 -0.02 2.98 16 Total: -1.00 -94.75 324.27 5.50 -89.25 By element: Atomic # 1 Polarization: 26.34 SS G_CDS: -0.25 Total: 26.09 kcal Atomic # 6 Polarization: 59.42 SS G_CDS: 4.86 Total: 64.28 kcal Atomic # 7 Polarization: -18.37 SS G_CDS: -2.43 Total: -20.80 kcal Atomic # 8 Polarization: -134.12 SS G_CDS: -0.18 Total: -134.31 kcal Atomic # 9 Polarization: -28.02 SS G_CDS: 3.50 Total: -24.52 kcal Total: -94.75 5.50 -89.25 kcal The number of atoms in the molecule is 35 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. REAL300005947784.mol2 36 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 264.494 kcal (2) G-P(sol) polarization free energy of solvation -94.749 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.745 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.496 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.253 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.241 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.40 seconds