Wall clock time and date at job start Tue Jan 14 2020 13:27:09 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 1.21922 * 1 3 3 O 1.21931 * 120.00024 * 2 1 4 4 C 1.50695 * 120.00225 * 179.72556 * 2 1 3 5 5 H 1.08998 * 110.67331 * 19.29996 * 4 2 1 6 6 C 1.54898 * 110.75707 * 256.06435 * 4 2 1 7 7 C 1.54260 * 104.19542 * 203.74291 * 6 4 2 8 8 C 1.53871 * 106.60230 * 23.60708 * 7 6 4 9 9 H 1.08997 * 110.03656 * 240.71432 * 8 7 6 10 10 N 1.46503 * 110.03261 * 119.33100 * 8 7 6 11 11 C 1.34780 * 119.99725 * 86.45509 * 10 8 7 12 12 O 1.21592 * 119.99853 * 0.02562 * 11 10 8 13 13 N 1.34779 * 120.00017 * 179.97438 * 11 10 8 14 14 C 1.39944 * 119.99845 * 175.36315 * 13 11 10 15 15 C 1.38842 * 120.07112 * 35.34984 * 14 13 11 16 16 C 1.38138 * 119.93209 * 179.97438 * 15 14 13 17 17 C 1.38257 * 120.06610 * 0.02562 * 16 15 14 18 18 C 1.38301 * 120.14434 * 0.02562 * 17 16 15 19 Xx 1.80996 * 119.96545 * 179.97438 * 18 17 16 20 19 F 8.83841 * 158.11312 * 52.94587 * 10 1 2 21 20 F 1.61002 * 89.99721 * 314.99585 * 19 18 17 22 21 F 1.60997 * 90.00150 * 135.00043 * 19 18 17 23 22 F 1.60996 * 90.00059 * 44.99830 * 19 18 17 24 23 F 1.61001 * 89.99640 * 224.99836 * 19 18 17 25 24 C 1.38098 * 120.06617 * 359.69874 * 18 17 16 26 25 C 1.54466 * 106.68355 * 359.84547 * 8 7 6 27 26 H 1.08998 * 110.48153 * 322.42264 * 6 4 2 28 27 H 1.09002 * 110.48366 * 85.06244 * 6 4 2 29 28 H 1.08998 * 110.03312 * 142.89835 * 7 6 4 30 29 H 1.09000 * 110.03142 * 264.32678 * 7 6 4 31 30 H 0.96996 * 120.00156 * 266.45882 * 10 8 7 32 31 H 0.97000 * 120.00062 * 355.36798 * 13 11 10 33 32 H 1.08003 * 120.03292 * 359.95060 * 15 14 13 34 33 H 1.07998 * 119.96191 * 179.97438 * 16 15 14 35 34 H 1.08004 * 119.92512 * 179.97438 * 17 16 15 36 35 H 1.08001 * 120.03375 * 180.02562 * 25 18 17 37 36 H 1.09004 * 110.48555 * 217.71207 * 26 8 7 38 37 H 1.08995 * 110.49043 * 95.06781 * 26 8 7 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0560 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 1.3316 -2.1211 -0.3269 6 6 2.5493 -1.5993 1.4135 7 6 3.7352 -2.5488 1.1455 8 6 4.1778 -2.3003 -0.3071 9 1 4.0763 -3.2156 -0.8902 10 7 5.5679 -1.8387 -0.3362 11 6 6.5750 -2.7342 -0.3552 12 8 6.3298 -3.9251 -0.3487 13 7 7.8539 -2.3096 -0.3824 14 6 8.9003 -3.2355 -0.3042 15 6 8.7732 -4.4813 -0.9038 16 6 9.8082 -5.3929 -0.8253 17 6 10.9695 -5.0659 -0.1500 18 6 11.0988 -3.8262 0.4493 19 9 13.9747 -3.0277 2.1195 20 9 12.6079 -4.8470 2.0456 21 9 12.6338 -1.9599 0.6199 22 9 13.4919 -4.0092 0.1218 23 9 11.7498 -2.7977 2.5436 24 6 10.0700 -2.9084 0.3695 25 6 3.2428 -1.2098 -0.8752 26 1 2.8961 -0.6790 1.8836 27 1 1.8017 -2.0892 2.0373 28 1 4.5543 -2.3253 1.8289 29 1 3.4188 -3.5848 1.2673 30 1 5.7635 -0.8887 -0.3417 31 1 8.0489 -1.3623 -0.4562 32 1 7.8660 -4.7376 -1.4308 33 1 9.7097 -6.3622 -1.2911 34 1 11.7771 -5.7805 -0.0896 35 1 10.1717 -1.9403 0.8373 36 1 3.0052 -1.4168 -1.9187 37 1 3.6998 -0.2254 -0.7751 RHF calculation, no. of doubly occupied orbitals= 65 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493703.mol2 38 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 13:27:09 Heat of formation + Delta-G solvation = 206.259024 kcal Electronic energy + Delta-G solvation = -31535.045861 eV Core-core repulsion = 25899.659016 eV Total energy + Delta-G solvation = -5635.386845 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 19.06 seconds Orbital eigenvalues (eV) -44.56122 -44.32387 -43.78089 -43.67129 -43.59976 -42.19130 -40.71203 -39.94600 -38.16305 -36.14512 -34.93232 -34.70006 -32.47979 -31.17200 -29.80922 -28.61529 -24.45716 -24.18759 -22.96434 -22.09023 -21.19679 -20.04094 -19.47550 -18.68359 -17.93898 -17.31803 -17.02408 -16.63415 -16.29752 -16.06615 -15.52086 -15.43823 -15.30338 -15.29443 -15.17894 -14.98380 -14.89406 -14.78784 -14.26562 -14.24966 -14.21726 -14.05335 -13.97073 -13.59407 -13.45623 -13.37389 -13.24928 -13.22756 -13.06794 -12.90091 -12.57338 -12.46072 -12.06796 -12.01293 -11.94170 -11.74440 -11.51151 -11.43270 -11.06957 -10.71375 -10.36186 -10.27730 -10.26128 -9.72870 -9.49007 -5.22130 -4.82073 -3.04998 -0.63012 -0.47455 1.20961 1.72172 2.12858 2.75280 2.88804 2.99110 3.22772 3.34356 3.53376 3.68574 3.72249 3.86350 3.93961 4.19333 4.41267 4.45524 4.48158 4.51020 4.61422 4.68626 4.73320 4.77750 4.83485 4.91367 4.93451 5.04329 5.08914 5.27187 5.28733 5.40829 5.49823 5.69919 6.72903 7.23775 8.03841 8.35705 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.023521 B = 0.002270 C = 0.002188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1190.121922 B =12333.991133 C =12792.460880 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.752 6.752 2 C 0.474 3.526 3 O -0.730 6.730 4 C -0.152 4.152 5 H 0.076 0.924 6 C -0.101 4.101 7 C -0.116 4.116 8 C 0.174 3.826 9 H 0.104 0.896 10 N -0.717 5.717 11 C 0.711 3.289 12 O -0.590 6.590 13 N -0.669 5.669 14 C 0.229 3.771 15 C -0.102 4.102 16 C -0.008 4.008 17 C -0.123 4.123 18 C 0.372 3.628 19 F -0.074 7.074 20 F -0.238 7.238 21 F -0.233 7.233 22 F -0.114 7.114 23 F -0.212 7.212 24 C -0.157 4.157 25 C -0.102 4.102 26 H 0.046 0.954 27 H 0.063 0.937 28 H 0.076 0.924 29 H 0.086 0.914 30 H 0.412 0.588 31 H 0.432 0.568 32 H 0.184 0.816 33 H 0.231 0.769 34 H 0.193 0.807 35 H 0.181 0.819 36 H 0.075 0.925 37 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.248 -16.901 -5.930 29.348 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 -0.671 6.671 2 C 0.314 3.686 3 O -0.648 6.648 4 C -0.173 4.173 5 H 0.094 0.906 6 C -0.139 4.139 7 C -0.155 4.155 8 C 0.069 3.931 9 H 0.122 0.878 10 N -0.370 5.370 11 C 0.412 3.588 12 O -0.468 6.468 13 N -0.318 5.318 14 C 0.131 3.869 15 C -0.122 4.122 16 C -0.026 4.026 17 C -0.142 4.142 18 C 0.366 3.634 19 F -0.073 7.073 20 F -0.236 7.236 21 F -0.231 7.231 22 F -0.113 7.113 23 F -0.211 7.211 24 C -0.178 4.178 25 C -0.140 4.140 26 H 0.065 0.935 27 H 0.082 0.918 28 H 0.094 0.906 29 H 0.104 0.896 30 H 0.249 0.751 31 H 0.272 0.728 32 H 0.201 0.799 33 H 0.248 0.752 34 H 0.210 0.790 35 H 0.198 0.802 36 H 0.094 0.906 37 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 22.652 -17.535 -5.936 29.255 hybrid contribution 1.071 1.937 1.056 2.452 sum 23.723 -15.599 -4.880 28.808 Atomic orbital electron populations 1.90578 1.20992 1.91836 1.63740 1.19230 0.85799 0.88889 0.74654 1.90540 1.74147 1.37132 1.63010 1.22903 0.97737 0.98425 0.98247 0.90572 1.22118 0.97807 0.98989 0.94946 1.22496 0.96922 0.99709 0.96380 1.21469 0.77908 0.97361 0.96337 0.87763 1.45277 1.04710 1.09745 1.77295 1.15790 0.80229 0.85374 0.77443 1.90924 1.83153 1.15017 1.57723 1.42504 1.02376 1.11185 1.75713 1.16941 0.84488 0.91613 0.93833 1.22283 1.01619 0.91446 0.96819 1.21871 0.84861 1.01723 0.94109 1.22314 1.01961 0.93323 0.96573 1.26847 0.52781 0.93677 0.90068 1.99963 1.08664 1.98793 1.99917 1.99930 1.75030 1.83636 1.65032 1.99931 1.79990 1.47609 1.95563 1.99949 1.98042 1.28192 1.85144 1.99915 1.25768 1.99125 1.96247 1.21256 0.88927 1.04733 1.02836 1.22414 0.93770 0.99054 0.98767 0.93513 0.91776 0.90575 0.89587 0.75125 0.72839 0.79868 0.75236 0.78992 0.80232 0.90609 0.91203 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 380. 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 -0.75 -54.43 18.00 19.05 0.34 -54.08 16 2 C 0.47 30.15 7.09 71.23 0.51 30.66 16 3 O -0.73 -49.95 17.00 19.02 0.32 -49.62 16 4 C -0.15 -6.83 3.34 -10.25 -0.03 -6.87 16 5 H 0.08 3.30 8.14 -2.39 -0.02 3.28 16 6 C -0.10 -3.75 6.27 31.67 0.20 -3.55 16 7 C -0.12 -3.10 6.58 31.32 0.21 -2.90 16 8 C 0.17 4.31 3.22 45.78 0.15 4.46 16 9 H 0.10 2.42 7.60 -2.39 -0.02 2.41 16 10 N -0.72 -12.86 5.00 -454.01 -2.27 -15.13 16 11 C 0.71 11.36 8.40 179.05 1.50 12.87 16 12 O -0.59 -12.08 13.47 -4.01 -0.05 -12.14 16 13 N -0.67 -6.18 5.34 -317.17 -1.69 -7.88 16 14 C 0.23 2.03 6.29 38.15 0.24 2.27 16 15 C -0.10 -0.56 8.70 22.39 0.19 -0.37 16 16 C -0.01 0.00 10.04 22.25 0.22 0.22 16 17 C -0.12 -0.78 8.62 22.29 0.19 -0.58 16 18 C 0.37 5.46 4.82 22.25 0.11 5.57 16 19 F -0.07 -2.50 16.66 44.97 0.75 -1.75 16 20 F -0.24 -6.76 15.31 44.97 0.69 -6.07 16 21 F -0.23 -6.70 15.30 44.97 0.69 -6.02 16 22 F -0.11 -2.84 15.31 44.97 0.69 -2.16 16 23 F -0.21 -6.57 15.32 44.97 0.69 -5.88 16 24 C -0.16 -1.81 8.54 22.39 0.19 -1.62 16 25 C -0.10 -3.48 5.94 31.74 0.19 -3.29 16 26 H 0.05 1.91 8.04 -2.39 -0.02 1.89 16 27 H 0.06 2.31 8.14 -2.39 -0.02 2.29 16 28 H 0.08 1.87 7.92 -2.39 -0.02 1.85 16 29 H 0.09 2.06 8.14 -2.39 -0.02 2.04 16 30 H 0.41 6.11 8.38 -92.71 -0.78 5.34 16 31 H 0.43 1.79 8.84 -92.71 -0.82 0.97 16 32 H 0.18 1.23 6.24 -2.91 -0.02 1.21 16 33 H 0.23 -1.98 8.06 -2.91 -0.02 -2.01 16 34 H 0.19 0.78 7.39 -2.91 -0.02 0.76 16 35 H 0.18 2.17 7.39 -2.91 -0.02 2.15 16 36 H 0.08 2.40 8.14 -2.39 -0.02 2.38 16 37 H 0.07 2.61 6.93 -2.39 -0.02 2.60 16 Total: -1.00 -98.90 333.90 2.18 -96.72 By element: Atomic # 1 Polarization: 28.99 SS G_CDS: -1.83 Total: 27.16 kcal Atomic # 6 Polarization: 32.98 SS G_CDS: 3.86 Total: 36.85 kcal Atomic # 7 Polarization: -19.04 SS G_CDS: -3.96 Total: -23.01 kcal Atomic # 8 Polarization: -116.46 SS G_CDS: 0.61 Total: -115.85 kcal Atomic # 9 Polarization: -25.37 SS G_CDS: 3.50 Total: -21.87 kcal Total: -98.90 2.18 -96.72 kcal The number of atoms in the molecule is 37 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. REAL300013493703.mol2 38 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 302.975 kcal (2) G-P(sol) polarization free energy of solvation -98.899 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.076 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.183 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.716 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.259 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.06 seconds