Wall clock time and date at job start Tue Jan 14 2020 13:49:30 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 O 1.42899 * 1 3 3 C 1.42903 * 113.99909 * 2 1 4 4 C 1.52991 * 109.47348 * 180.02562 * 3 2 1 5 5 N 1.46499 * 109.47343 * 64.99888 * 4 3 2 6 6 C 1.46495 * 119.99664 * 90.00113 * 5 4 3 7 7 C 1.53003 * 109.47485 * 90.00469 * 6 5 4 8 8 C 1.50700 * 109.47418 * 179.97438 * 7 6 5 9 9 O 1.21910 * 119.99959 * 359.97438 * 8 7 6 10 10 O 1.21927 * 119.99775 * 179.97438 * 8 7 6 11 11 C 1.34778 * 119.99928 * 270.00087 * 5 4 3 12 12 O 1.21583 * 120.00228 * 359.97438 * 11 5 4 13 13 N 1.34782 * 119.99477 * 179.97438 * 11 5 4 14 14 C 1.39944 * 119.99505 * 175.39294 * 13 11 5 15 15 C 1.38851 * 120.06936 * 35.34575 * 14 13 11 16 16 C 1.38138 * 119.92692 * 179.97438 * 15 14 13 17 17 C 1.38253 * 120.07200 * 0.02562 * 16 15 14 18 18 C 1.38306 * 120.13939 * 359.97438 * 17 16 15 19 Xx 1.81005 * 119.96374 * 179.97438 * 18 17 16 20 19 F 8.83850 * 121.36383 * 86.52468 * 5 1 2 21 20 F 1.61003 * 89.99797 * 314.99644 * 19 18 17 22 21 F 1.60993 * 90.00135 * 135.00118 * 19 18 17 23 22 F 1.60998 * 90.00262 * 44.99835 * 19 18 17 24 23 F 1.61004 * 89.99998 * 224.99938 * 19 18 17 25 24 C 1.38091 * 120.07310 * 359.70313 * 18 17 16 26 25 H 1.09000 * 109.47360 * 60.00441 * 1 2 3 27 26 H 1.08997 * 109.46655 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.46981 * 299.99360 * 1 2 3 29 28 H 1.09007 * 109.46986 * 300.00554 * 3 2 1 30 29 H 1.09000 * 109.46728 * 59.99978 * 3 2 1 31 30 H 1.08998 * 109.47318 * 185.00295 * 4 3 2 32 31 H 1.09002 * 109.47177 * 305.00187 * 4 3 2 33 32 H 1.09006 * 109.47312 * 209.99886 * 6 5 4 34 33 H 1.08992 * 109.47748 * 329.99994 * 6 5 4 35 34 H 1.09006 * 109.46370 * 299.99994 * 7 6 5 36 35 H 1.09005 * 109.47189 * 59.99338 * 7 6 5 37 36 H 0.96995 * 120.00510 * 355.39273 * 13 11 5 38 37 H 1.08002 * 120.03668 * 359.94896 * 15 14 13 39 38 H 1.07999 * 119.96515 * 179.97438 * 16 15 14 40 39 H 1.08005 * 119.93344 * 179.97438 * 17 16 15 41 40 H 1.07993 * 120.04203 * 180.02562 * 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5353 1.1848 -0.0006 5 7 3.9756 0.5646 -1.2527 6 6 4.2863 1.4008 -2.4147 7 6 5.7664 1.7871 -2.3841 8 6 6.0861 2.6469 -3.5797 9 8 5.2114 2.9245 -4.3822 10 8 7.2196 3.0648 -3.7445 11 6 4.0949 -0.7754 -1.3355 12 8 3.8375 -1.4694 -0.3709 13 7 4.4995 -1.3460 -2.4876 14 6 4.7162 -2.7273 -2.5459 15 6 3.9087 -3.5896 -1.8162 16 6 4.1249 -4.9526 -1.8764 17 6 5.1442 -5.4584 -2.6615 18 6 5.9502 -4.6021 -3.3895 19 9 8.4729 -5.8636 -5.3236 20 9 7.7178 -6.2493 -3.2138 21 9 6.8501 -4.2895 -5.6168 22 9 6.2856 -6.4006 -4.9774 23 9 8.2823 -4.1382 -3.8532 24 6 5.7351 -3.2390 -3.3389 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3632 -1.0277 -0.0005 27 1 -0.3633 0.5137 0.8900 28 1 1.6885 1.8465 -0.8900 29 1 1.6885 1.8463 0.8900 30 1 3.9784 2.1766 0.0890 31 1 3.8514 0.5683 0.8409 32 1 4.0745 0.8460 -3.3288 33 1 3.6748 2.3027 -2.3873 34 1 5.9782 2.3420 -1.4700 35 1 6.3780 0.8852 -2.4115 36 1 4.6404 -0.7992 -3.2763 37 1 3.1127 -3.1950 -1.2021 38 1 3.4974 -5.6238 -1.3088 39 1 5.3115 -6.5245 -2.7065 40 1 6.3645 -2.5709 -3.9079 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 REAL300013493721.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 13:49:30 Heat of formation + Delta-G solvation = 176.591085 kcal Electronic energy + Delta-G solvation = -35676.193918 eV Core-core repulsion = 29693.526904 eV Total energy + Delta-G solvation = -5982.667014 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 359.121 amu Computer time = 43.96 seconds Orbital eigenvalues (eV) -44.34424 -44.20494 -44.12794 -44.02932 -43.48003 -42.28773 -40.61714 -39.65577 -38.70649 -36.99092 -36.24045 -34.95585 -32.60890 -32.34837 -31.45895 -29.84594 -27.13738 -25.34889 -24.80904 -24.21109 -23.11307 -20.97363 -20.09727 -19.65339 -18.50909 -18.00100 -17.44539 -17.23189 -17.02505 -16.42874 -16.38253 -16.31031 -16.00668 -15.70882 -15.52236 -15.30866 -15.22315 -15.13757 -14.92534 -14.71812 -14.68772 -14.28654 -14.14017 -14.11506 -14.08054 -13.98395 -13.85989 -13.64611 -13.58398 -13.55939 -13.50484 -13.36038 -13.23734 -12.82122 -12.64625 -12.24784 -12.16730 -12.01249 -11.94914 -11.84993 -11.36359 -11.30816 -10.74895 -10.50691 -10.41470 -10.30403 -10.11137 -9.78399 -9.44020 -5.21112 -4.75123 -3.15004 -0.66478 -0.49923 1.23590 1.72800 2.12530 2.38174 2.82268 2.97711 2.99344 3.13684 3.30793 3.63045 3.67531 3.93015 4.02486 4.08373 4.18244 4.26412 4.28185 4.43833 4.46596 4.50922 4.59962 4.64030 4.70034 4.71635 4.79689 4.81578 4.90721 4.93065 4.96081 5.01631 5.27384 5.30602 5.65120 6.34131 6.50086 7.22314 7.99451 8.26900 Molecular weight = 359.12amu Principal moments of inertia in cm(-1) A = 0.009378 B = 0.003577 C = 0.002763 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2985.011741 B = 7825.841838 C =10130.179789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.028 3.972 2 O -0.397 6.397 3 C 0.044 3.956 4 C 0.126 3.874 5 N -0.609 5.609 6 C 0.144 3.856 7 C -0.179 4.179 8 C 0.470 3.530 9 O -0.723 6.723 10 O -0.750 6.750 11 C 0.714 3.286 12 O -0.567 6.567 13 N -0.684 5.684 14 C 0.231 3.769 15 C -0.096 4.096 16 C -0.001 4.001 17 C -0.116 4.116 18 C 0.353 3.647 19 F -0.221 7.221 20 F -0.148 7.148 21 F -0.173 7.173 22 F -0.147 7.147 23 F -0.174 7.174 24 C -0.168 4.168 25 H 0.038 0.962 26 H 0.092 0.908 27 H 0.050 0.950 28 H 0.050 0.950 29 H 0.082 0.918 30 H 0.111 0.889 31 H 0.092 0.908 32 H 0.075 0.925 33 H 0.090 0.910 34 H 0.082 0.918 35 H 0.068 0.932 36 H 0.419 0.581 37 H 0.188 0.812 38 H 0.241 0.759 39 H 0.199 0.801 40 H 0.166 0.834 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.895 -15.236 14.447 27.587 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 -0.068 4.068 2 O -0.316 6.316 3 C -0.034 4.034 4 C 0.004 3.996 5 N -0.343 5.343 6 C 0.021 3.979 7 C -0.219 4.219 8 C 0.309 3.691 9 O -0.641 6.641 10 O -0.669 6.669 11 C 0.416 3.584 12 O -0.444 6.444 13 N -0.332 5.332 14 C 0.133 3.867 15 C -0.116 4.116 16 C -0.018 4.018 17 C -0.134 4.134 18 C 0.348 3.652 19 F -0.221 7.221 20 F -0.147 7.147 21 F -0.171 7.171 22 F -0.146 7.146 23 F -0.173 7.173 24 C -0.189 4.189 25 H 0.057 0.943 26 H 0.110 0.890 27 H 0.069 0.931 28 H 0.068 0.932 29 H 0.100 0.900 30 H 0.129 0.871 31 H 0.111 0.889 32 H 0.093 0.907 33 H 0.109 0.891 34 H 0.100 0.900 35 H 0.087 0.913 36 H 0.259 0.741 37 H 0.205 0.795 38 H 0.257 0.743 39 H 0.216 0.784 40 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges -17.948 -15.474 14.901 27.993 hybrid contribution 1.700 0.626 -1.779 2.539 sum -16.248 -14.848 13.122 25.625 Atomic orbital electron populations 1.22838 0.80385 1.03329 1.00281 1.88009 1.20456 1.27677 1.95474 1.23037 0.93487 0.85357 1.01535 1.21697 0.93112 0.99787 0.84980 1.47259 1.68953 1.03528 1.14603 1.21141 0.94295 0.95689 0.86822 1.22587 0.97840 1.00931 1.00564 1.19190 0.84578 0.79969 0.85315 1.90590 1.53348 1.68342 1.51833 1.90630 1.29594 1.64377 1.82324 1.15671 0.77860 0.82693 0.82143 1.90884 1.56181 1.61071 1.36216 1.43021 1.69963 1.05929 1.14282 1.17131 0.89730 0.83942 0.95935 1.22287 0.98868 0.92980 0.97471 1.21970 0.91986 0.94951 0.92916 1.22332 0.90857 1.04595 0.95608 1.27202 0.68021 0.87627 0.82393 2.00000 1.93572 1.36459 1.92058 1.99917 1.92935 1.52000 1.69863 1.99923 1.99129 1.28743 1.89327 1.99915 1.72830 1.46482 1.95373 1.99923 1.93365 1.24244 1.99722 1.21242 0.99643 0.92508 1.05458 0.94302 0.88993 0.93117 0.93211 0.90043 0.87119 0.88946 0.90650 0.89145 0.89990 0.91337 0.74099 0.79511 0.74338 0.78425 0.81684 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 771. 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 0.03 0.39 11.01 113.37 1.25 1.64 16 2 O -0.40 -8.18 9.49 -141.61 -1.34 -9.53 16 3 C 0.04 0.78 6.28 71.98 0.45 1.23 16 4 C 0.13 2.59 5.86 86.38 0.51 3.10 16 5 N -0.61 -15.52 2.46 -839.86 -2.06 -17.58 16 6 C 0.14 4.58 4.50 86.38 0.39 4.97 16 7 C -0.18 -7.44 6.10 29.85 0.18 -7.25 16 8 C 0.47 28.30 8.05 71.24 0.57 28.87 16 9 O -0.72 -46.40 16.88 19.09 0.32 -46.08 16 10 O -0.75 -52.63 18.00 19.03 0.34 -52.29 16 11 C 0.71 18.04 7.75 179.05 1.39 19.43 16 12 O -0.57 -14.84 12.58 3.39 0.04 -14.80 16 13 N -0.68 -15.49 5.22 -317.17 -1.65 -17.15 16 14 C 0.23 4.27 6.29 38.15 0.24 4.52 16 15 C -0.10 -1.12 8.70 22.39 0.19 -0.92 16 16 C 0.00 0.00 10.04 22.25 0.22 0.22 16 17 C -0.12 -1.26 8.62 22.29 0.19 -1.07 16 18 C 0.35 7.66 4.82 22.25 0.11 7.77 16 19 F -0.22 -9.87 16.66 44.97 0.75 -9.12 16 20 F -0.15 -4.89 15.30 44.97 0.69 -4.20 16 21 F -0.17 -6.61 15.31 44.97 0.69 -5.92 16 22 F -0.15 -4.75 15.31 44.97 0.69 -4.06 16 23 F -0.17 -6.84 15.31 44.97 0.69 -6.15 16 24 C -0.17 -3.63 8.54 22.39 0.19 -3.44 16 25 H 0.04 0.53 8.14 -2.39 -0.02 0.51 16 26 H 0.09 1.07 8.14 -2.39 -0.02 1.05 16 27 H 0.05 0.57 8.14 -2.39 -0.02 0.55 16 28 H 0.05 0.92 8.14 -2.38 -0.02 0.90 16 29 H 0.08 1.06 8.14 -2.39 -0.02 1.04 16 30 H 0.11 1.96 8.07 -2.39 -0.02 1.95 16 31 H 0.09 1.96 7.42 -2.39 -0.02 1.94 16 32 H 0.08 2.41 6.26 -2.38 -0.01 2.39 16 33 H 0.09 2.91 8.03 -2.39 -0.02 2.89 16 34 H 0.08 3.17 8.14 -2.38 -0.02 3.16 16 35 H 0.07 2.74 8.14 -2.38 -0.02 2.72 16 36 H 0.42 10.02 6.52 -92.71 -0.60 9.41 16 37 H 0.19 2.32 6.24 -2.91 -0.02 2.30 16 38 H 0.24 -1.48 8.06 -2.91 -0.02 -1.50 16 39 H 0.20 1.46 7.39 -2.91 -0.02 1.44 16 40 H 0.17 4.19 7.39 -2.91 -0.02 4.17 16 Total: -1.00 -97.02 361.44 4.14 -92.88 By element: Atomic # 1 Polarization: 35.82 SS G_CDS: -0.90 Total: 34.93 kcal Atomic # 6 Polarization: 53.17 SS G_CDS: 5.89 Total: 59.06 kcal Atomic # 7 Polarization: -31.01 SS G_CDS: -3.72 Total: -34.73 kcal Atomic # 8 Polarization: -122.05 SS G_CDS: -0.64 Total: -122.69 kcal Atomic # 9 Polarization: -32.96 SS G_CDS: 3.50 Total: -29.45 kcal Total: -97.02 4.14 -92.88 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. REAL300013493721.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 269.470 kcal (2) G-P(sol) polarization free energy of solvation -97.020 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 172.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.141 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.591 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.96 seconds