Wall clock time and date at job start Fri Jan 17 2020 00:44:25 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.35254 * 125.46975 * 90.28209 * 4 3 2 6 6 C 1.40197 * 107.21923 * 179.97438 * 5 4 3 7 7 C 1.38120 * 106.52168 * 0.02562 * 6 5 4 8 8 C 1.41339 * 126.11732 * 180.02562 * 7 6 5 9 9 C 1.36039 * 120.00156 * 179.97438 * 8 7 6 10 10 C 1.40807 * 120.00233 * 179.97438 * 9 8 7 11 11 O 1.33259 * 119.99820 * 0.02562 * 10 9 8 12 12 O 1.33258 * 120.00049 * 179.97438 * 10 9 8 13 13 O 1.33964 * 125.47302 * 269.97695 * 4 3 2 14 14 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 15 15 C 1.50695 * 109.46944 * 66.04457 * 14 2 1 16 16 C 1.38211 * 120.00463 * 270.27282 * 15 14 2 17 17 C 1.38253 * 120.00479 * 180.02562 * 16 15 14 18 18 C 1.38222 * 119.99520 * 359.97295 * 17 16 15 19 19 C 1.38250 * 120.00414 * 359.97438 * 18 17 16 20 Xx 1.80997 * 120.00205 * 179.97438 * 19 18 17 21 20 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 22 21 F 1.61001 * 89.99860 * 314.99951 * 20 19 18 23 22 F 1.61002 * 90.00359 * 135.00229 * 20 19 18 24 23 F 1.60994 * 90.00195 * 44.99978 * 20 19 18 25 24 F 1.61004 * 89.99985 * 225.00284 * 20 19 18 26 25 C 1.38213 * 119.99638 * 359.81510 * 19 18 17 27 26 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 28 27 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 30 29 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 31 30 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 32 31 H 1.07997 * 126.38668 * 359.95912 * 5 4 3 33 32 H 1.08004 * 126.73506 * 179.97438 * 6 5 4 34 33 H 1.08001 * 119.99791 * 359.97438 * 8 7 6 35 34 H 1.08000 * 119.99799 * 359.97438 * 9 8 7 36 35 H 1.09002 * 109.46783 * 186.04686 * 14 2 1 37 36 H 1.09005 * 109.46676 * 306.04728 * 14 2 1 38 37 H 1.08005 * 119.99440 * 359.97438 * 16 15 14 39 38 H 1.07997 * 120.00444 * 179.97438 * 17 16 15 40 39 H 1.08001 * 119.99552 * 179.97438 * 18 17 16 41 40 H 1.08010 * 119.99989 * 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 6 0.0000 0.0000 0.0000 2 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5129 2.7643 -1.5257 6 6 0.5700 3.2162 -2.8516 7 6 1.7545 2.7396 -3.3784 8 6 2.2273 2.9533 -4.6931 9 6 3.4183 2.4233 -5.0822 10 6 3.8890 2.6357 -6.3922 11 8 3.1681 3.3564 -7.2505 12 8 5.0559 2.1170 -6.7732 13 8 2.3830 2.0388 -2.4110 14 6 1.9955 -0.7660 1.1376 15 6 1.6370 -2.2204 0.9729 16 6 0.4487 -2.7021 1.4889 17 6 0.1200 -4.0365 1.3382 18 6 0.9795 -4.8888 0.6709 19 6 2.1676 -4.4068 0.1537 20 9 4.2939 -6.5156 -1.4979 21 9 3.0969 -6.6258 0.4369 22 9 3.4900 -4.4203 -1.8760 23 9 2.0482 -6.1476 -1.5266 24 9 4.5387 -4.8986 0.0876 25 6 2.4941 -3.0719 0.3006 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.5611 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 -0.2806 2.9532 -0.8179 32 1 -0.1678 3.8181 -3.3613 33 1 1.6431 3.5373 -5.3887 34 1 4.0027 1.8396 -4.3864 35 1 3.0798 -0.6611 1.1756 36 1 1.5611 -0.3872 2.0628 37 1 -0.2226 -2.0361 2.0107 38 1 -0.8083 -4.4129 1.7419 39 1 0.7230 -5.9313 0.5535 40 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300018534621.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:44:25 Heat of formation + Delta-G solvation = 271.452218 kcal Electronic energy + Delta-G solvation = -34200.521320 eV Core-core repulsion = 28376.935094 eV Total energy + Delta-G solvation = -5823.586226 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.111 amu Computer time = 38.86 seconds Orbital eigenvalues (eV) -44.38177 -44.23705 -44.18917 -44.09302 -43.56418 -43.52185 -41.26546 -38.48168 -37.75977 -34.77911 -34.21853 -33.45554 -33.20069 -32.40219 -30.64988 -28.47655 -27.73740 -25.05940 -23.89050 -23.18078 -22.77299 -21.96093 -21.22950 -19.65646 -18.20299 -17.86115 -17.49618 -17.18503 -16.68219 -16.39865 -16.17960 -15.83044 -15.68327 -15.23205 -15.17526 -15.11017 -14.96682 -14.81764 -14.73387 -14.46209 -14.29335 -14.16917 -14.13103 -14.03725 -14.00066 -13.89815 -13.87245 -13.72871 -13.61694 -13.59339 -13.48315 -13.32679 -13.12700 -12.96430 -12.53687 -12.43361 -12.33151 -12.27765 -11.92854 -11.52471 -11.40715 -10.74443 -10.67864 -10.55691 -10.50373 -10.15933 -10.13233 -9.34424 -8.79851 -5.25652 -4.80064 -3.00801 -0.64090 -0.55108 -0.39917 1.11296 1.75726 1.89117 1.99334 2.74756 2.75494 2.97640 3.13337 3.49937 3.56644 3.62172 3.69770 3.79850 3.89416 4.00107 4.11139 4.23386 4.30042 4.35816 4.45213 4.47477 4.61915 4.64675 4.68639 4.76407 4.79175 4.80440 4.88829 4.97752 5.06668 5.12872 5.19104 5.22339 5.33857 5.60631 5.89402 6.02299 6.21166 6.93727 7.51120 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.008694 B = 0.002749 C = 0.002226 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3220.011498 B =10182.580792 C =12577.575200 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.006 3.994 2 N -0.568 5.568 3 C 0.135 3.865 4 C 0.006 3.994 5 C -0.195 4.195 6 C -0.149 4.149 7 C -0.037 4.037 8 C 0.006 3.994 9 C -0.199 4.199 10 C 0.440 3.560 11 O -0.746 6.746 12 O -0.766 6.766 13 O -0.184 6.184 14 C 0.091 3.909 15 C -0.016 4.016 16 C -0.072 4.072 17 C -0.031 4.031 18 C -0.116 4.116 19 C 0.316 3.684 20 F -0.224 7.224 21 F -0.152 7.152 22 F -0.169 7.169 23 F -0.162 7.162 24 F -0.163 7.163 25 C -0.112 4.112 26 H 0.056 0.944 27 H 0.083 0.917 28 H 0.070 0.930 29 H 0.117 0.883 30 H 0.094 0.906 31 H 0.194 0.806 32 H 0.177 0.823 33 H 0.154 0.846 34 H 0.118 0.882 35 H 0.097 0.903 36 H 0.117 0.883 37 H 0.215 0.785 38 H 0.229 0.771 39 H 0.182 0.818 40 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.204 -8.976 40.551 47.574 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 -0.141 4.141 2 N -0.293 5.293 3 C 0.009 3.991 4 C -0.046 4.046 5 C -0.214 4.214 6 C -0.168 4.168 7 C -0.086 4.086 8 C -0.013 4.013 9 C -0.219 4.219 10 C 0.292 3.708 11 O -0.671 6.671 12 O -0.691 6.691 13 O -0.080 6.080 14 C -0.035 4.035 15 C -0.017 4.017 16 C -0.090 4.090 17 C -0.047 4.047 18 C -0.133 4.133 19 C 0.312 3.688 20 F -0.224 7.224 21 F -0.151 7.151 22 F -0.167 7.167 23 F -0.161 7.161 24 F -0.162 7.162 25 C -0.131 4.131 26 H 0.075 0.925 27 H 0.102 0.898 28 H 0.089 0.911 29 H 0.135 0.865 30 H 0.113 0.887 31 H 0.211 0.789 32 H 0.194 0.806 33 H 0.171 0.829 34 H 0.136 0.864 35 H 0.115 0.885 36 H 0.135 0.865 37 H 0.232 0.768 38 H 0.246 0.754 39 H 0.199 0.801 40 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -22.627 -9.244 39.723 46.641 hybrid contribution 1.719 -0.774 -1.428 2.365 sum -20.908 -10.018 38.294 44.766 Atomic orbital electron populations 1.22736 0.85091 1.03665 1.02585 1.61682 1.10443 1.12962 1.44252 1.20692 1.02388 0.87741 0.88275 1.23336 0.91975 1.01021 0.88243 1.21845 0.99970 1.02744 0.96852 1.22713 0.96089 1.01851 0.96160 1.19814 0.95998 1.03448 0.89295 1.20871 0.94258 0.94763 0.91391 1.22105 0.99163 1.04873 0.95748 1.22299 0.83503 0.76525 0.88518 1.93133 1.63467 1.50943 1.59519 1.93157 1.26951 1.62694 1.86291 1.84082 1.45500 1.58172 1.20293 1.21320 1.02814 0.85729 0.93649 1.20173 0.92359 0.94729 0.94445 1.22372 0.94544 0.96610 0.95439 1.22131 0.98140 0.90702 0.93753 1.22323 0.87420 1.06320 0.97262 1.27914 0.74874 0.72742 0.93281 2.00000 1.70252 1.53851 1.98250 1.99917 1.67296 1.65933 1.81975 1.99924 1.90841 1.32153 1.93812 1.99917 1.40494 1.76965 1.98695 1.99922 1.72543 1.46377 1.97373 1.21823 1.04582 0.86637 1.00014 0.92521 0.89802 0.91128 0.86540 0.88745 0.78906 0.80605 0.82857 0.86357 0.88493 0.86546 0.76824 0.75450 0.80086 0.82472 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 636. 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 0.01 0.02 8.91 127.69 1.14 1.15 16 2 N -0.57 -4.04 4.74 -931.63 -4.42 -8.46 16 3 C 0.14 1.21 5.49 85.56 0.47 1.68 16 4 C 0.01 0.13 6.20 25.00 0.15 0.28 16 5 C -0.19 -3.20 9.35 22.06 0.21 -2.99 16 6 C -0.15 -3.60 10.90 22.72 0.25 -3.36 16 7 C -0.04 -1.28 6.83 23.00 0.16 -1.12 16 8 C 0.01 0.26 9.41 22.52 0.21 0.47 16 9 C -0.20 -11.36 9.53 22.39 0.21 -11.15 16 10 C 0.44 32.27 8.40 68.45 0.57 32.85 16 11 O -0.75 -57.76 17.72 -43.16 -0.76 -58.52 16 12 O -0.77 -62.90 18.72 -43.15 -0.81 -63.71 16 13 O -0.18 -6.02 10.18 -5.97 -0.06 -6.08 16 14 C 0.09 0.01 5.12 85.55 0.44 0.45 16 15 C -0.02 -0.02 4.90 -19.87 -0.10 -0.12 16 16 C -0.07 0.50 7.89 22.27 0.18 0.68 16 17 C -0.03 0.19 10.05 22.27 0.22 0.42 16 18 C -0.12 -0.59 8.62 22.27 0.19 -0.40 16 19 C 0.32 4.98 4.82 22.27 0.11 5.09 16 20 F -0.22 -9.82 16.66 44.97 0.75 -9.07 16 21 F -0.15 -4.56 15.32 44.97 0.69 -3.87 16 22 F -0.17 -6.39 15.30 44.97 0.69 -5.71 16 23 F -0.16 -5.28 15.31 44.97 0.69 -4.59 16 24 F -0.16 -5.49 15.32 44.97 0.69 -4.80 16 25 C -0.11 -1.32 8.28 22.27 0.18 -1.13 16 26 H 0.06 0.47 6.32 -2.39 -0.02 0.46 16 27 H 0.08 -0.04 5.87 -2.38 -0.01 -0.05 16 28 H 0.07 -0.32 8.14 -2.39 -0.02 -0.34 16 29 H 0.12 0.07 8.12 -2.38 -0.02 0.05 16 30 H 0.09 0.94 7.93 -2.39 -0.02 0.92 16 31 H 0.19 1.34 8.06 -2.91 -0.02 1.31 16 32 H 0.18 3.37 8.06 -2.91 -0.02 3.35 16 33 H 0.15 6.97 7.40 -2.91 -0.02 6.95 16 34 H 0.12 6.42 7.72 -2.91 -0.02 6.40 16 35 H 0.10 0.16 7.88 -2.39 -0.02 0.14 16 36 H 0.12 -0.97 8.07 -2.38 -0.02 -0.99 16 37 H 0.22 -3.42 7.96 -2.91 -0.02 -3.44 16 38 H 0.23 -3.57 8.06 -2.91 -0.02 -3.59 16 39 H 0.18 0.86 7.40 -2.91 -0.02 0.84 16 40 H 0.16 2.60 7.40 -2.91 -0.02 2.58 16 Total: -1.00 -129.17 368.36 1.74 -127.43 By element: Atomic # 1 Polarization: 14.90 SS G_CDS: -0.31 Total: 14.60 kcal Atomic # 6 Polarization: 18.19 SS G_CDS: 4.60 Total: 22.79 kcal Atomic # 7 Polarization: -4.04 SS G_CDS: -4.42 Total: -8.46 kcal Atomic # 8 Polarization: -126.68 SS G_CDS: -1.63 Total: -128.31 kcal Atomic # 9 Polarization: -31.55 SS G_CDS: 3.50 Total: -28.04 kcal Total: -129.17 1.74 -127.43 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. REAL300018534621.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 398.885 kcal (2) G-P(sol) polarization free energy of solvation -129.175 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 269.711 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.741 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.433 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.452 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.86 seconds