Wall clock time and date at job start Fri Jan 17 2020 00:51:40 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 1.35315 * 126.40673 * 95.31336 * 4 3 2 6 6 C 1.41617 * 105.53902 * 179.97438 * 5 4 3 7 7 C 1.47361 * 126.47774 * 180.02562 * 6 5 4 8 8 O 1.22321 * 120.00455 * 359.97438 * 7 6 5 9 9 O 1.22323 * 120.00143 * 180.02562 * 7 6 5 10 10 N 1.31923 * 107.04107 * 359.97438 * 6 5 4 11 11 N 1.28475 * 110.08662 * 359.74494 * 10 6 5 12 12 C 1.46501 * 124.92932 * 180.02562 * 11 10 6 13 13 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 14 14 C 1.50695 * 109.46944 * 66.04457 * 13 2 1 15 15 C 1.38211 * 120.00463 * 270.27282 * 14 13 2 16 16 C 1.38253 * 120.00479 * 180.02562 * 15 14 13 17 17 C 1.38222 * 119.99520 * 359.97295 * 16 15 14 18 18 C 1.38250 * 120.00414 * 359.97438 * 17 16 15 19 Xx 1.80997 * 120.00205 * 179.97438 * 18 17 16 20 19 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 21 20 F 1.61001 * 89.99860 * 314.99951 * 19 18 17 22 21 F 1.61002 * 90.00359 * 135.00229 * 19 18 17 23 22 F 1.60994 * 90.00195 * 44.99978 * 19 18 17 24 23 F 1.61004 * 89.99985 * 225.00284 * 19 18 17 25 24 C 1.38213 * 119.99638 * 359.81510 * 18 17 16 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.07999 * 127.23449 * 359.95797 * 5 4 3 32 31 H 1.09000 * 109.47322 * 89.96959 * 12 11 10 33 32 H 1.08999 * 109.47113 * 209.97452 * 12 11 10 34 33 H 1.09006 * 109.46856 * 329.96863 * 12 11 10 35 34 H 1.09002 * 109.46783 * 186.04686 * 13 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 13 2 1 37 36 H 1.08005 * 119.99440 * 359.97438 * 15 14 13 38 37 H 1.07997 * 120.00444 * 179.97438 * 16 15 14 39 38 H 1.08001 * 119.99552 * 179.97438 * 17 16 15 40 39 H 1.08010 * 119.99989 * 179.97438 * 25 18 17 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 0.5675 2.8462 -1.5193 6 6 0.6599 3.2367 -2.8775 7 6 -0.2761 4.1141 -3.6024 8 8 -1.2484 4.5811 -3.0253 9 8 -0.0815 4.3749 -4.7815 10 7 1.7429 2.6674 -3.3706 11 7 2.3294 1.9736 -2.4621 12 6 3.5620 1.2063 -2.6575 13 6 1.9955 -0.7660 1.1376 14 6 1.6370 -2.2204 0.9729 15 6 0.4487 -2.7021 1.4889 16 6 0.1200 -4.0365 1.3382 17 6 0.9795 -4.8888 0.6709 18 6 2.1676 -4.4068 0.1537 19 9 4.2939 -6.5156 -1.4979 20 9 3.0969 -6.6258 0.4369 21 9 3.4900 -4.4203 -1.8760 22 9 2.0482 -6.1476 -1.5266 23 9 4.5387 -4.8986 0.0876 24 6 2.4941 -3.0719 0.3006 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 -0.1962 3.1270 -0.8093 31 1 4.4223 1.8383 -2.4367 32 1 3.5632 0.3446 -1.9900 33 1 3.6176 0.8652 -3.6913 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 -0.2226 -2.0361 2.0107 37 1 -0.8083 -4.4129 1.7419 38 1 0.7230 -5.9313 0.5535 39 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300018534627.mol2 40 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 00:51:40 Heat of formation + Delta-G solvation = 320.937238 kcal Electronic energy + Delta-G solvation = -33532.501630 eV Core-core repulsion = 27871.580127 eV Total energy + Delta-G solvation = -5660.921503 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.118 amu Computer time = 39.62 seconds Orbital eigenvalues (eV) -44.33129 -44.18541 -44.14086 -44.04258 -43.46946 -43.33485 -41.23397 -39.34358 -38.35671 -34.95874 -34.10997 -33.79874 -32.45436 -31.67414 -28.49078 -28.16962 -27.46064 -24.22326 -23.83883 -23.55913 -21.97025 -21.50169 -19.41480 -18.15724 -17.79294 -17.39170 -17.12766 -16.48972 -16.42584 -16.07038 -15.90819 -15.57940 -15.41905 -15.22226 -15.17934 -15.07565 -14.91687 -14.71689 -14.65606 -14.27865 -14.11631 -14.09735 -14.00430 -13.96631 -13.84982 -13.66463 -13.56650 -13.55996 -13.43726 -13.34372 -13.29175 -13.08246 -12.53729 -12.51395 -12.34824 -12.22770 -11.87731 -11.52598 -11.35828 -10.66627 -10.56693 -10.47741 -10.36302 -9.98969 -9.89125 -9.74406 -9.32270 -5.20596 -4.75094 -3.00594 -0.60886 -0.38023 1.00587 1.38888 1.86976 1.98646 2.78633 2.99811 3.14156 3.52802 3.53666 3.58251 3.59820 3.71143 3.75611 3.92309 4.12089 4.31428 4.35698 4.40088 4.41640 4.49580 4.57716 4.63024 4.65774 4.70634 4.75787 4.79658 4.83099 4.88833 5.00960 5.07212 5.18896 5.22556 5.60015 5.88021 6.01148 6.18860 7.21104 7.78685 8.27849 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.014687 B = 0.002740 C = 0.002560 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1906.008934 B =10215.751133 C =10932.837425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.012 3.988 2 N -0.552 5.552 3 C 0.138 3.862 4 C 0.030 3.970 5 C -0.206 4.206 6 C -0.067 4.067 7 C 0.542 3.458 8 O -0.717 6.717 9 O -0.726 6.726 10 N -0.298 5.298 11 N -0.284 5.284 12 C 0.081 3.919 13 C 0.089 3.911 14 C -0.014 4.014 15 C -0.080 4.080 16 C -0.035 4.035 17 C -0.117 4.117 18 C 0.319 3.681 19 F -0.224 7.224 20 F -0.157 7.157 21 F -0.163 7.163 22 F -0.167 7.167 23 F -0.157 7.157 24 C -0.103 4.103 25 H 0.034 0.966 26 H 0.089 0.911 27 H 0.058 0.942 28 H 0.087 0.913 29 H 0.120 0.880 30 H 0.152 0.848 31 H 0.101 0.899 32 H 0.128 0.872 33 H 0.082 0.918 34 H 0.117 0.883 35 H 0.106 0.894 36 H 0.204 0.796 37 H 0.222 0.778 38 H 0.181 0.819 39 H 0.173 0.827 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.008 -21.274 27.403 35.051 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 -0.136 4.136 2 N -0.277 5.277 3 C 0.010 3.990 4 C -0.096 4.096 5 C -0.234 4.234 6 C -0.226 4.226 7 C 0.379 3.621 8 O -0.632 6.632 9 O -0.643 6.643 10 N -0.135 5.135 11 N -0.073 5.073 12 C -0.058 4.058 13 C -0.037 4.037 14 C -0.015 4.015 15 C -0.098 4.098 16 C -0.051 4.051 17 C -0.134 4.134 18 C 0.315 3.685 19 F -0.224 7.224 20 F -0.156 7.156 21 F -0.161 7.161 22 F -0.165 7.165 23 F -0.156 7.156 24 C -0.122 4.122 25 H 0.053 0.947 26 H 0.107 0.893 27 H 0.077 0.923 28 H 0.105 0.895 29 H 0.138 0.862 30 H 0.170 0.830 31 H 0.119 0.881 32 H 0.147 0.853 33 H 0.101 0.899 34 H 0.135 0.865 35 H 0.124 0.876 36 H 0.221 0.779 37 H 0.239 0.761 38 H 0.198 0.802 39 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges 5.639 -21.368 25.764 33.944 hybrid contribution 0.287 -0.329 -0.442 0.621 sum 5.926 -21.697 25.322 33.868 Atomic orbital electron populations 1.22582 0.86497 1.03047 1.01432 1.61833 1.09250 1.12922 1.43686 1.20612 1.02453 0.87251 0.88649 1.21676 0.94125 1.02450 0.91360 1.21687 1.01855 1.04605 0.95252 1.24088 0.97213 1.04554 0.96695 1.16384 0.82302 0.78919 0.84490 1.90645 1.36038 1.62246 1.74309 1.90665 1.81484 1.69553 1.22551 1.73654 1.09904 1.10477 1.19416 1.46063 1.20865 1.34212 1.06153 1.22437 0.81326 0.96402 1.05585 1.21377 1.03558 0.85439 0.93355 1.20123 0.92190 0.94779 0.94386 1.22348 0.95048 0.96579 0.95818 1.22036 0.98200 0.90754 0.94130 1.22247 0.87789 1.06128 0.97280 1.27863 0.74785 0.72611 0.93277 2.00000 1.69644 1.54546 1.98218 1.99919 1.67429 1.66155 1.82062 1.99920 1.90689 1.31903 1.93633 1.99919 1.40643 1.77283 1.98676 1.99920 1.71957 1.46416 1.97308 1.21806 1.04694 0.86020 0.99630 0.94711 0.89257 0.92344 0.89467 0.86175 0.83000 0.88066 0.85338 0.89923 0.86522 0.87638 0.77897 0.76126 0.80240 0.80955 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 721. 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 0.15 8.97 127.69 1.14 1.29 16 2 N -0.55 -5.54 4.74 -931.63 -4.42 -9.96 16 3 C 0.14 1.90 4.85 85.56 0.42 2.32 16 4 C 0.03 0.92 5.66 41.30 0.23 1.15 16 5 C -0.21 -8.83 9.74 22.43 0.22 -8.61 16 6 C -0.07 -3.88 7.13 42.37 0.30 -3.58 16 7 C 0.54 39.48 8.05 70.22 0.57 40.05 16 8 O -0.72 -54.18 17.82 17.70 0.32 -53.87 16 9 O -0.73 -57.82 17.99 17.70 0.32 -57.51 16 10 N -0.30 -15.34 11.97 -48.30 -0.58 -15.92 16 11 N -0.28 -10.10 3.72 -355.52 -1.32 -11.42 16 12 C 0.08 1.78 11.00 127.77 1.41 3.19 16 13 C 0.09 0.03 5.12 85.55 0.44 0.47 16 14 C -0.01 -0.02 4.90 -19.87 -0.10 -0.12 16 15 C -0.08 0.35 7.89 22.27 0.18 0.52 16 16 C -0.03 0.14 10.05 22.27 0.22 0.37 16 17 C -0.12 -0.60 8.62 22.27 0.19 -0.41 16 18 C 0.32 4.28 4.82 22.27 0.11 4.39 16 19 F -0.22 -8.86 16.66 44.97 0.75 -8.11 16 20 F -0.16 -4.35 15.32 44.97 0.69 -3.66 16 21 F -0.16 -5.12 15.30 44.97 0.69 -4.43 16 22 F -0.17 -5.01 15.31 44.97 0.69 -4.32 16 23 F -0.16 -4.47 15.32 44.97 0.69 -3.78 16 24 C -0.10 -0.86 8.28 22.27 0.18 -0.68 16 25 H 0.03 0.82 6.57 -2.39 -0.02 0.80 16 26 H 0.09 0.62 5.87 -2.38 -0.01 0.61 16 27 H 0.06 0.44 8.14 -2.39 -0.02 0.42 16 28 H 0.09 0.91 8.12 -2.38 -0.02 0.89 16 29 H 0.12 0.90 7.70 -2.39 -0.02 0.89 16 30 H 0.15 6.13 8.06 -2.91 -0.02 6.10 16 31 H 0.10 1.72 8.14 -2.39 -0.02 1.70 16 32 H 0.13 1.81 7.67 -2.39 -0.02 1.80 16 33 H 0.08 1.98 8.14 -2.38 -0.02 1.96 16 34 H 0.12 -0.26 7.88 -2.39 -0.02 -0.28 16 35 H 0.11 -0.55 8.07 -2.38 -0.02 -0.57 16 36 H 0.20 -2.22 7.96 -2.91 -0.02 -2.24 16 37 H 0.22 -2.74 8.06 -2.91 -0.02 -2.77 16 38 H 0.18 0.88 7.40 -2.91 -0.02 0.86 16 39 H 0.17 1.65 7.40 -2.91 -0.02 1.63 16 Total: -1.00 -123.85 354.41 3.03 -120.81 By element: Atomic # 1 Polarization: 12.10 SS G_CDS: -0.30 Total: 11.81 kcal Atomic # 6 Polarization: 34.84 SS G_CDS: 5.51 Total: 40.35 kcal Atomic # 7 Polarization: -30.98 SS G_CDS: -6.32 Total: -37.30 kcal Atomic # 8 Polarization: -112.01 SS G_CDS: 0.63 Total: -111.37 kcal Atomic # 9 Polarization: -27.81 SS G_CDS: 3.50 Total: -24.30 kcal Total: -123.85 3.03 -120.81 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. REAL300018534627.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 441.752 kcal (2) G-P(sol) polarization free energy of solvation -123.847 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 317.905 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.032 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.815 kcal (6) G-S(sol) free energy of system = (1) + (5) 320.937 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.62 seconds