Wall clock time and date at job start Tue Jan 14 2020 12:46:07 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 1.21915 * 1 3 3 O 1.21925 * 119.99838 * 2 1 4 4 C 1.50704 * 120.00401 * 179.72733 * 2 1 3 5 5 C 1.52998 * 119.64788 * 224.27343 * 4 2 1 6 6 C 1.52998 * 130.40154 * 149.99849 * 4 2 1 7 7 H 1.08999 * 130.40045 * 359.97438 * 6 4 2 8 8 C 1.52995 * 90.10335 * 229.23188 * 6 4 2 9 9 H 1.08997 * 113.13647 * 244.64165 * 8 6 4 10 10 N 1.46504 * 113.13329 * 115.24215 * 8 6 4 11 11 C 1.34776 * 120.00185 * 155.00264 * 10 8 6 12 12 O 1.21591 * 119.99694 * 359.97438 * 11 10 8 13 13 N 1.34774 * 120.00048 * 180.02562 * 11 10 8 14 14 C 1.39950 * 119.99799 * 175.37001 * 13 11 10 15 15 C 1.38862 * 120.06604 * 215.35445 * 14 13 11 16 16 C 1.38117 * 119.92562 * 179.97438 * 15 14 13 17 17 C 1.38279 * 120.07046 * 0.02562 * 16 15 14 18 Xx 1.81003 * 119.92847 * 179.97438 * 17 16 15 19 18 F 9.67580 * 147.55754 * 172.01459 * 10 1 2 20 19 F 1.60994 * 90.00000 * 134.99521 * 18 17 16 21 20 F 1.61006 * 89.99917 * 314.99963 * 18 17 16 22 21 F 1.61002 * 89.99859 * 224.99827 * 18 17 16 23 22 F 1.61004 * 89.99843 * 44.99639 * 18 17 16 24 23 C 1.38276 * 120.14239 * 359.97345 * 17 16 15 25 24 C 1.38122 * 120.06776 * 359.79446 * 24 17 16 26 25 C 1.52999 * 119.73802 * 30.90142 * 4 2 1 27 26 H 1.09001 * 117.49724 * 345.31382 * 5 4 2 28 27 H 1.08996 * 117.49610 * 130.33283 * 5 4 2 29 28 H 0.96997 * 119.99881 * 334.99799 * 10 8 6 30 29 H 0.96997 * 120.00050 * 355.36334 * 13 11 10 31 30 H 1.07997 * 120.03752 * 359.95127 * 15 14 13 32 31 H 1.08001 * 119.96005 * 179.97438 * 16 15 14 33 32 H 1.08001 * 119.96866 * 180.02562 * 24 17 16 34 33 H 1.08001 * 120.03002 * 180.02562 * 25 24 17 35 34 H 1.09002 * 113.02492 * 253.67121 * 26 4 2 36 35 H 1.08995 * 113.24233 * 23.08993 * 26 4 2 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 1.2191 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 6 3.1757 -1.4800 0.9353 6 6 3.3424 -1.6620 -0.5747 7 1 4.0621 -1.0478 -1.1159 8 6 2.7380 -2.8949 -1.2496 9 1 3.1373 -3.8330 -0.8642 10 7 2.7779 -2.8279 -2.7125 11 6 2.7719 -3.9627 -3.4395 12 8 2.7338 -5.0422 -2.8811 13 7 2.8091 -3.9011 -4.7853 14 6 2.9008 -5.0778 -5.5374 15 6 3.6344 -5.0946 -6.7163 16 6 3.7233 -6.2576 -7.4559 17 6 3.0823 -7.4042 -7.0240 18 9 3.3070 -10.2799 -8.8613 19 9 3.4794 -9.7646 -6.6509 20 9 2.9223 -8.0874 -9.3426 21 9 1.6186 -9.1638 -7.8174 22 9 4.7831 -8.6882 -8.1760 23 6 2.3510 -7.3907 -5.8505 24 6 2.2622 -6.2321 -5.1038 25 6 1.3651 -2.5356 -0.6702 26 1 3.6000 -0.5817 1.3838 27 1 3.2058 -2.3751 1.5565 28 1 2.8086 -1.9668 -3.1579 29 1 2.7724 -3.0412 -5.2326 30 1 4.1346 -4.1993 -7.0545 31 1 4.2935 -6.2713 -8.3731 32 1 1.8518 -8.2879 -5.5155 33 1 1.6911 -6.2223 -4.1872 34 1 0.9940 -3.2734 0.0411 35 1 0.6294 -2.2867 -1.4349 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477310.mol2 36 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 12:46:07 Heat of formation + Delta-G solvation = 273.596536 kcal Electronic energy + Delta-G solvation = -30664.084948 eV Core-core repulsion = 25058.929555 eV Total energy + Delta-G solvation = -5605.155393 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 29.59 seconds Orbital eigenvalues (eV) -44.30519 -44.16127 -44.11306 -44.01955 -43.44495 -42.31779 -41.50075 -40.14614 -38.68704 -36.16241 -35.25001 -34.86573 -32.87258 -31.01097 -29.50992 -26.52949 -24.73450 -23.94435 -23.32349 -22.10984 -21.45004 -19.81251 -19.19046 -18.64851 -17.58372 -17.14521 -16.70790 -16.61051 -16.07250 -15.98748 -15.75772 -15.61321 -15.42091 -15.19704 -15.11493 -15.02151 -14.67178 -14.63064 -14.34145 -14.19864 -14.11509 -14.08748 -14.04330 -13.89759 -13.82606 -13.60883 -13.54094 -13.38353 -13.04495 -12.81485 -12.21692 -12.11264 -11.99040 -11.82681 -11.73340 -11.38918 -11.32005 -10.74655 -10.55257 -10.37177 -10.29645 -10.09520 -9.74565 -9.42954 -5.17739 -4.72343 -3.05235 -0.75113 -0.40082 1.14058 1.63724 2.08874 2.18246 2.75045 2.81746 3.07225 3.17296 3.38267 3.43657 3.47398 3.59209 4.01131 4.06183 4.14653 4.17347 4.27062 4.42171 4.45122 4.47740 4.53315 4.75998 4.79197 4.80550 4.90167 5.03909 5.14711 5.24313 5.26067 5.44934 5.71699 6.73063 7.21659 8.01062 8.37553 Molecular weight = 339.09amu Principal moments of inertia in cm(-1) A = 0.030286 B = 0.002145 C = 0.002131 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 924.295756 B =13052.051143 C =13139.291616 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.507 3.493 3 O -0.739 6.739 4 C -0.262 4.262 5 C -0.081 4.081 6 C -0.161 4.161 7 H 0.121 0.879 8 C 0.203 3.797 9 H 0.124 0.876 10 N -0.707 5.707 11 C 0.711 3.289 12 O -0.595 6.595 13 N -0.662 5.662 14 C 0.196 3.804 15 C -0.059 4.059 16 C -0.078 4.078 17 C 0.309 3.691 18 F -0.223 7.223 19 F -0.165 7.165 20 F -0.153 7.153 21 F -0.161 7.161 22 F -0.158 7.158 23 C -0.086 4.086 24 C -0.071 4.071 25 C -0.085 4.085 26 H 0.102 0.898 27 H 0.120 0.880 28 H 0.414 0.586 29 H 0.439 0.561 30 H 0.228 0.772 31 H 0.198 0.802 32 H 0.178 0.822 33 H 0.183 0.817 34 H 0.083 0.917 35 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.755 -11.563 -15.163 21.419 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 -0.656 6.656 2 C 0.347 3.653 3 O -0.658 6.658 4 C -0.265 4.265 5 C -0.118 4.118 6 C -0.180 4.180 7 H 0.139 0.861 8 C 0.097 3.903 9 H 0.142 0.858 10 N -0.359 5.359 11 C 0.412 3.588 12 O -0.474 6.474 13 N -0.311 5.311 14 C 0.098 3.902 15 C -0.079 4.079 16 C -0.096 4.096 17 C 0.303 3.697 18 F -0.222 7.222 19 F -0.164 7.164 20 F -0.152 7.152 21 F -0.160 7.160 22 F -0.156 7.156 23 C -0.104 4.104 24 C -0.091 4.091 25 C -0.124 4.124 26 H 0.121 0.879 27 H 0.138 0.862 28 H 0.250 0.750 29 H 0.280 0.720 30 H 0.244 0.756 31 H 0.214 0.786 32 H 0.195 0.805 33 H 0.200 0.800 34 H 0.102 0.898 35 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 9.514 -12.016 -14.572 21.149 hybrid contribution -0.327 -0.239 -0.863 0.953 sum 9.188 -12.255 -15.435 21.745 Atomic orbital electron populations 1.90557 1.20100 1.91421 1.63504 1.18203 0.85561 0.87020 0.74529 1.90558 1.74506 1.36985 1.63733 1.24210 0.92609 0.99610 1.10038 1.22657 0.95139 1.03470 0.90535 1.23888 0.98078 0.99258 0.96820 0.86111 1.20803 0.93532 0.97804 0.78158 0.85822 1.44671 1.77211 1.08068 1.05961 1.15833 0.77223 0.84289 0.81468 1.90952 1.57694 1.27943 1.70783 1.42350 1.75777 1.09044 1.03902 1.17964 0.93470 0.86893 0.91834 1.21421 0.98037 0.96052 0.92393 1.21747 0.99134 0.84589 1.04099 1.27689 1.09409 0.50140 0.82437 2.00000 1.74520 1.84718 1.63007 1.99920 1.89999 1.90417 1.36031 1.99917 1.91355 1.59990 1.63927 1.99920 1.52735 1.96177 1.67162 1.99917 1.55229 1.73204 1.87290 1.21583 0.98291 1.01473 0.89100 1.21531 1.00073 0.87711 0.99813 1.22431 0.97441 0.93972 0.98565 0.87949 0.86219 0.74974 0.71989 0.75554 0.78555 0.80501 0.80005 0.89829 0.91308 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 647. 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 -0.74 -52.08 17.80 19.07 0.34 -51.74 16 2 C 0.51 32.04 7.88 71.24 0.56 32.60 16 3 O -0.74 -51.13 17.94 19.04 0.34 -50.79 16 4 C -0.26 -11.60 3.55 -52.93 -0.19 -11.79 16 5 C -0.08 -2.79 10.12 30.59 0.31 -2.49 16 6 C -0.16 -5.07 7.75 -10.80 -0.08 -5.15 16 7 H 0.12 3.54 8.14 -2.39 -0.02 3.52 16 8 C 0.20 5.24 4.20 45.08 0.19 5.43 16 9 H 0.12 2.92 7.47 -2.39 -0.02 2.91 16 10 N -0.71 -13.01 5.30 -457.36 -2.42 -15.44 16 11 C 0.71 11.18 8.41 179.06 1.51 12.68 16 12 O -0.60 -13.13 13.39 -4.00 -0.05 -13.18 16 13 N -0.66 -3.86 5.34 -317.18 -1.69 -5.56 16 14 C 0.20 1.05 6.30 38.14 0.24 1.29 16 15 C -0.06 0.03 9.97 22.39 0.22 0.25 16 16 C -0.08 -0.42 8.61 22.25 0.19 -0.23 16 17 C 0.31 4.38 4.82 22.29 0.11 4.49 16 18 F -0.22 -8.50 16.66 44.97 0.75 -7.75 16 19 F -0.17 -4.95 15.30 44.97 0.69 -4.27 16 20 F -0.15 -4.12 15.31 44.97 0.69 -3.44 16 21 F -0.16 -4.72 15.31 44.97 0.69 -4.04 16 22 F -0.16 -4.35 15.30 44.97 0.69 -3.66 16 23 C -0.09 -1.01 8.61 22.25 0.19 -0.81 16 24 C -0.07 -0.69 8.69 22.39 0.19 -0.49 16 25 C -0.09 -3.01 7.41 30.69 0.23 -2.78 16 26 H 0.10 3.79 8.14 -2.39 -0.02 3.77 16 27 H 0.12 3.23 8.14 -2.39 -0.02 3.22 16 28 H 0.41 6.22 8.75 -92.71 -0.81 5.41 16 29 H 0.44 -0.52 8.84 -92.71 -0.82 -1.34 16 30 H 0.23 -2.20 8.06 -2.91 -0.02 -2.22 16 31 H 0.20 0.58 7.39 -2.91 -0.02 0.56 16 32 H 0.18 2.15 7.39 -2.91 -0.02 2.13 16 33 H 0.18 2.28 6.24 -2.91 -0.02 2.26 16 34 H 0.08 2.73 8.14 -2.39 -0.02 2.71 16 35 H 0.07 2.64 8.11 -2.39 -0.02 2.63 16 Total: -1.00 -103.17 328.78 1.85 -101.32 By element: Atomic # 1 Polarization: 27.39 SS G_CDS: -1.83 Total: 25.56 kcal Atomic # 6 Polarization: 29.32 SS G_CDS: 3.67 Total: 32.99 kcal Atomic # 7 Polarization: -16.88 SS G_CDS: -4.12 Total: -21.00 kcal Atomic # 8 Polarization: -116.34 SS G_CDS: 0.63 Total: -115.72 kcal Atomic # 9 Polarization: -26.65 SS G_CDS: 3.50 Total: -23.15 kcal Total: -103.17 1.85 -101.32 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. REAL300013477310.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 374.914 kcal (2) G-P(sol) polarization free energy of solvation -103.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 271.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.851 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.597 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.59 seconds