Wall clock time and date at job start Tue Jan 14 2020 12:33:12 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52996 * 1 3 3 C 1.53198 * 109.58917 * 2 1 4 4 C 1.53039 * 109.31152 * 65.15226 * 3 2 1 5 5 C 1.53043 * 109.53546 * 61.36831 * 4 3 2 6 6 C 1.50706 * 109.49555 * 178.68272 * 5 4 3 7 7 O 1.21923 * 119.99987 * 150.00378 * 6 5 4 8 8 O 1.21921 * 119.99734 * 329.99913 * 6 5 4 9 9 C 1.53186 * 109.31418 * 298.63558 * 5 4 3 10 10 N 1.46920 * 108.77839 * 54.63279 * 9 5 4 11 11 C 1.34780 * 120.63232 * 126.41441 * 10 9 5 12 12 O 1.21584 * 120.00320 * 175.70559 * 11 10 9 13 13 N 1.34781 * 119.99847 * 355.70407 * 11 10 9 14 14 C 1.39942 * 119.99937 * 187.02725 * 13 11 10 15 15 C 1.38867 * 120.06946 * 33.57752 * 14 13 11 16 16 C 1.38112 * 119.92563 * 179.97438 * 15 14 13 17 17 C 1.38278 * 120.07312 * 359.97438 * 16 15 14 18 Xx 1.81001 * 119.93001 * 179.97438 * 17 16 15 19 18 F 9.67281 * 136.56785 * 267.59111 * 10 1 2 20 19 F 1.61002 * 89.99847 * 135.00017 * 18 17 16 21 20 F 1.61002 * 90.00153 * 315.00017 * 18 17 16 22 21 F 1.61000 * 90.00223 * 224.99767 * 18 17 16 23 22 F 1.61005 * 89.99980 * 44.99986 * 18 17 16 24 23 C 1.38276 * 120.14056 * 359.97438 * 17 16 15 25 24 C 1.38116 * 120.07036 * 359.79025 * 24 17 16 26 25 H 1.09006 * 109.46752 * 300.70544 * 1 2 3 27 26 H 1.08993 * 109.47580 * 60.70876 * 1 2 3 28 27 H 1.08997 * 109.47114 * 180.71408 * 1 2 3 29 28 H 1.09003 * 109.58658 * 239.57651 * 2 1 3 30 29 H 1.09000 * 109.50171 * 185.10943 * 3 2 1 31 30 H 1.08998 * 109.49439 * 305.20515 * 3 2 1 32 31 H 1.08994 * 109.46244 * 181.38863 * 4 3 2 33 32 H 1.08997 * 109.45979 * 301.35254 * 4 3 2 34 33 H 1.09000 * 109.49986 * 58.61992 * 5 4 3 35 34 H 1.08995 * 109.58937 * 174.42484 * 9 5 4 36 35 H 1.09009 * 109.58478 * 294.84794 * 9 5 4 37 36 H 0.97001 * 119.99238 * 7.02735 * 13 11 10 38 37 H 1.07998 * 120.03536 * 359.94831 * 15 14 13 39 38 H 1.08003 * 119.96206 * 179.97438 * 16 15 14 40 39 H 1.08002 * 119.96375 * 180.02562 * 24 17 16 41 40 H 1.08004 * 120.04045 * 180.02562 * 25 24 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 6 1.5300 0.0000 0.0000 3 6 2.0436 1.4433 0.0000 4 6 1.6415 2.1236 1.3106 5 6 2.2802 1.3836 2.4882 6 6 1.9100 2.0734 3.7760 7 8 1.8160 1.4297 4.8072 8 8 1.7046 3.2752 3.7866 9 6 1.7694 -0.0603 2.5164 10 7 2.0226 -0.6772 1.2073 11 6 2.6937 -1.8424 1.1155 12 8 2.8293 -2.3825 0.0346 13 7 3.2147 -2.4090 2.2219 14 6 4.0347 -3.5375 2.1103 15 6 4.8681 -3.6858 1.0094 16 6 5.6765 -4.8005 0.9026 17 6 5.6571 -5.7679 1.8904 18 9 7.6615 -8.5256 1.6180 19 9 7.1453 -7.0694 3.2902 20 9 6.2902 -7.3855 0.2020 21 9 5.4852 -8.1664 2.1835 22 9 7.9503 -6.2885 1.3087 23 6 4.8292 -5.6225 2.9884 24 6 4.0219 -4.5078 3.1036 25 1 -0.3633 0.5248 0.8837 26 1 -0.3634 0.5027 -0.8962 27 1 -0.3633 -1.0276 0.0128 28 1 1.8954 -0.5200 -0.8856 29 1 3.1297 1.4430 -0.0915 30 1 1.6075 1.9846 -0.8396 31 1 1.9844 3.1582 1.3028 32 1 0.5566 2.1015 1.4132 33 1 3.3641 1.3844 2.3737 34 1 2.2946 -0.6186 3.2912 35 1 0.6988 -0.0652 2.7217 36 1 3.0211 -2.0344 3.0955 37 1 4.8837 -2.9307 0.2376 38 1 6.3246 -4.9167 0.0464 39 1 4.8166 -6.3796 3.7585 40 1 3.3757 -4.3946 3.9616 RHF calculation, no. of doubly occupied orbitals= 68 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013477300.mol2 41 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 12:33:12 Heat of formation + Delta-G solvation = 247.297825 kcal Electronic energy + Delta-G solvation = -34553.074738 eV Core-core repulsion = 28763.929850 eV Total energy + Delta-G solvation = -5789.144888 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 35.34 seconds Orbital eigenvalues (eV) -43.04113 -42.91945 -42.80933 -42.74593 -42.45125 -41.53118 -40.03802 -38.29697 -36.73750 -35.42089 -33.09239 -32.36995 -32.28755 -31.75622 -29.78416 -27.72577 -24.56361 -24.02872 -23.52953 -22.68486 -21.20576 -19.59590 -18.51191 -17.83161 -17.72424 -16.49705 -16.03400 -15.85904 -15.45418 -15.01329 -14.76968 -14.67863 -14.45779 -14.40725 -14.06925 -13.83652 -13.82373 -13.45075 -13.23815 -13.19430 -13.14019 -13.11735 -12.82217 -12.81141 -12.68135 -12.63600 -12.49479 -12.45065 -12.34141 -12.26192 -12.25695 -12.07012 -11.93661 -11.25318 -11.05289 -10.95155 -10.80611 -10.57653 -10.47272 -10.32969 -10.15498 -10.10011 -10.00308 -9.15572 -8.58786 -7.87805 -7.76029 -7.27128 -3.97512 -3.48446 -2.38792 -0.06342 0.14696 2.07669 2.37875 2.91158 3.37369 3.42882 3.67194 3.99143 4.00872 4.58854 4.71063 4.84567 5.01598 5.03008 5.04122 5.07841 5.10080 5.28773 5.30015 5.42300 5.55340 5.57179 5.64165 5.78872 5.87357 5.88920 5.95907 6.05447 6.11962 6.18375 6.29359 6.42127 6.62667 6.68369 6.81440 6.93391 7.50417 8.11341 10.31246 10.67212 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.018540 B = 0.002515 C = 0.002360 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1509.889400 B =11131.342382 C =11859.543203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.153 3.847 3 C -0.130 4.130 4 C -0.096 4.096 5 C -0.167 4.167 6 C 0.499 3.501 7 O -0.699 6.699 8 O -0.688 6.688 9 C 0.132 3.868 10 N -0.607 5.607 11 C 0.707 3.293 12 O -0.578 6.578 13 N -0.682 5.682 14 C 0.208 3.792 15 C -0.076 4.076 16 C -0.083 4.083 17 C 0.346 3.654 18 F -0.145 7.145 19 F -0.169 7.169 20 F -0.167 7.167 21 F -0.172 7.172 22 F -0.167 7.167 23 C -0.082 4.082 24 C -0.104 4.104 25 H 0.066 0.934 26 H 0.068 0.932 27 H 0.056 0.944 28 H 0.098 0.902 29 H 0.063 0.937 30 H 0.073 0.927 31 H 0.073 0.927 32 H 0.061 0.939 33 H 0.068 0.932 34 H 0.078 0.922 35 H 0.074 0.926 36 H 0.423 0.577 37 H 0.186 0.814 38 H 0.183 0.817 39 H 0.185 0.815 40 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.536 -10.685 -7.587 13.194 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 -0.222 4.222 2 C 0.050 3.950 3 C -0.169 4.169 4 C -0.134 4.134 5 C -0.189 4.189 6 C 0.333 3.667 7 O -0.615 6.615 8 O -0.603 6.603 9 C 0.010 3.990 10 N -0.341 5.341 11 C 0.409 3.591 12 O -0.457 6.457 13 N -0.332 5.332 14 C 0.109 3.891 15 C -0.097 4.097 16 C -0.102 4.102 17 C 0.339 3.661 18 F -0.145 7.145 19 F -0.168 7.168 20 F -0.166 7.166 21 F -0.170 7.170 22 F -0.165 7.165 23 C -0.101 4.101 24 C -0.125 4.125 25 H 0.085 0.915 26 H 0.087 0.913 27 H 0.075 0.925 28 H 0.116 0.884 29 H 0.081 0.919 30 H 0.091 0.909 31 H 0.091 0.909 32 H 0.079 0.921 33 H 0.086 0.914 34 H 0.096 0.904 35 H 0.092 0.908 36 H 0.265 0.735 37 H 0.203 0.797 38 H 0.201 0.799 39 H 0.202 0.798 40 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 1.408 -10.677 -8.020 13.428 hybrid contribution 0.862 -1.136 0.133 1.432 sum 2.270 -11.813 -7.887 14.385 Atomic orbital electron populations 1.22166 0.94908 1.02145 1.02979 1.21179 0.94168 0.92998 0.86648 1.22030 1.01127 0.94362 0.99343 1.21281 1.00517 0.99786 0.91774 1.22674 1.00273 0.94179 1.01790 1.18041 0.77145 0.86120 0.85379 1.90635 1.63875 1.71188 1.35836 1.90651 1.61316 1.19296 1.89082 1.21608 1.01584 0.94653 0.81137 1.47745 1.56371 1.20345 1.09634 1.15773 0.78793 0.81176 0.83330 1.90925 1.64995 1.63628 1.26121 1.43084 1.50146 1.28532 1.11439 1.17899 0.89414 0.87192 0.94588 1.21388 0.92178 0.95714 1.00387 1.21654 1.00351 0.88229 0.99928 1.26739 0.83637 0.56738 0.98995 2.00000 1.54993 1.79836 1.79674 1.99920 1.82893 1.76144 1.57829 1.99920 1.59070 1.96280 1.61285 1.99919 1.34145 1.86195 1.96780 1.99920 1.63395 1.57871 1.95352 1.21478 0.91954 0.99306 0.97326 1.21010 1.00162 0.89035 1.02268 0.91474 0.91300 0.92535 0.88381 0.91857 0.90861 0.90880 0.92083 0.91362 0.90431 0.90755 0.73489 0.79690 0.79939 0.79787 0.80275 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 615. 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 -0.16 -1.88 9.03 37.16 0.34 -1.55 16 2 C 0.15 1.93 3.20 -67.60 -0.22 1.71 16 3 C -0.13 -1.72 5.55 -26.61 -0.15 -1.86 16 4 C -0.10 -1.69 4.58 -26.69 -0.12 -1.81 16 5 C -0.17 -3.38 2.80 -91.65 -0.26 -3.64 16 6 C 0.50 14.10 7.55 36.01 0.27 14.37 16 7 O -0.70 -21.45 17.20 -20.23 -0.35 -21.79 16 8 O -0.69 -22.07 17.05 -20.23 -0.34 -22.42 16 9 C 0.13 2.12 4.80 -3.72 -0.02 2.10 16 10 N -0.61 -8.12 2.68 -170.91 -0.46 -8.58 16 11 C 0.71 8.79 8.01 -86.91 -0.70 8.09 16 12 O -0.58 -8.07 13.56 5.29 0.07 -8.00 16 13 N -0.68 -6.41 5.25 -14.22 -0.07 -6.49 16 14 C 0.21 1.60 6.26 -83.69 -0.52 1.08 16 15 C -0.08 -0.60 8.65 -39.40 -0.34 -0.94 16 16 C -0.08 -0.67 8.61 -39.61 -0.34 -1.01 16 17 C 0.35 3.35 4.82 -39.55 -0.19 3.15 16 18 F -0.15 -2.78 16.66 2.25 0.04 -2.74 16 19 F -0.17 -2.62 15.30 2.25 0.03 -2.58 16 20 F -0.17 -2.65 15.31 2.25 0.03 -2.62 16 21 F -0.17 -2.68 15.31 2.25 0.03 -2.64 16 22 F -0.17 -2.62 15.30 2.25 0.03 -2.59 16 23 C -0.08 -0.56 8.61 -39.61 -0.34 -0.90 16 24 C -0.10 -0.56 9.96 -39.39 -0.39 -0.95 16 25 H 0.07 0.87 5.72 -51.93 -0.30 0.57 16 26 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 27 H 0.06 0.64 8.14 -51.93 -0.42 0.21 16 28 H 0.10 1.21 7.03 -51.93 -0.36 0.85 16 29 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 30 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 31 H 0.07 1.42 7.81 -51.93 -0.41 1.01 16 32 H 0.06 1.09 6.49 -51.93 -0.34 0.75 16 33 H 0.07 1.35 8.14 -51.93 -0.42 0.92 16 34 H 0.08 1.15 5.48 -51.93 -0.28 0.87 16 35 H 0.07 1.26 7.50 -51.92 -0.39 0.87 16 36 H 0.42 3.62 6.29 -40.82 -0.26 3.37 16 37 H 0.19 1.54 6.49 -52.49 -0.34 1.20 16 38 H 0.18 1.31 7.39 -52.48 -0.39 0.92 16 39 H 0.19 1.03 7.39 -52.49 -0.39 0.65 16 40 H 0.18 0.45 8.06 -52.48 -0.42 0.02 16 LS Contribution 342.40 15.07 5.16 5.16 Total: -1.00 -39.38 342.40 -4.79 -44.17 By element: Atomic # 1 Polarization: 19.25 SS G_CDS: -5.99 Total: 13.26 kcal Atomic # 6 Polarization: 20.83 SS G_CDS: -2.98 Total: 17.85 kcal Atomic # 7 Polarization: -14.54 SS G_CDS: -0.53 Total: -15.07 kcal Atomic # 8 Polarization: -51.58 SS G_CDS: -0.62 Total: -52.20 kcal Atomic # 9 Polarization: -13.35 SS G_CDS: 0.18 Total: -13.17 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -39.38 -4.79 -44.17 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. REAL300013477300.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 291.468 kcal (2) G-P(sol) polarization free energy of solvation -39.384 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 252.084 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.787 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.170 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.298 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.34 seconds