Wall clock time and date at job start Fri Jan 17 2020 01:12:11 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= 0 * 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 1.52994 * 1 3 3 C 1.52999 * 109.47420 * 2 1 4 4 C 1.53004 * 109.47087 * 240.00145 * 2 1 3 5 5 C 1.50694 * 109.47482 * 120.00065 * 2 1 3 6 6 C 1.38242 * 120.00124 * 59.99498 * 5 2 1 7 7 C 1.38235 * 119.99995 * 180.02562 * 6 5 2 8 8 C 1.38232 * 120.00015 * 359.97438 * 7 6 5 9 9 C 1.50708 * 119.99735 * 179.97438 * 8 7 6 10 10 N 1.46902 * 109.46972 * 140.00468 * 9 8 7 11 11 H 1.00901 * 109.47186 * 64.99544 * 10 9 8 12 12 H 1.00902 * 109.46701 * 304.99533 * 10 9 8 13 13 C 1.46901 * 109.46784 * 184.99996 * 10 9 8 14 14 C 1.50701 * 109.46921 * 179.97438 * 13 10 9 15 15 C 1.38363 * 119.87913 * 269.72394 * 14 13 10 16 16 C 1.37980 * 120.12267 * 179.76817 * 15 14 13 17 17 C 1.39386 * 119.87480 * 0.52534 * 16 15 14 18 Xx 1.56997 * 120.12181 * 179.70578 * 17 16 15 19 18 O 1.42002 * 119.99973 * 180.02562 * 18 17 16 20 19 O 1.41998 * 119.99850 * 0.02562 * 18 17 16 21 20 C 1.39394 * 119.75757 * 359.72940 * 17 16 15 22 21 C 1.37974 * 119.87732 * 359.97438 * 21 17 16 23 22 C 1.50698 * 109.46939 * 260.00060 * 9 8 7 24 23 O 1.21918 * 120.00301 * 250.00172 * 23 9 8 25 24 O 1.21922 * 119.99928 * 70.00201 * 23 9 8 26 25 C 1.38231 * 120.00148 * 0.25621 * 8 7 6 27 26 C 1.38232 * 120.00093 * 359.49143 * 26 8 7 28 27 H 1.09001 * 109.46794 * 300.00115 * 1 2 3 29 28 H 1.09003 * 109.47396 * 59.99774 * 1 2 3 30 29 H 1.08996 * 109.47148 * 180.02562 * 1 2 3 31 30 H 1.09000 * 109.47354 * 180.02562 * 3 2 1 32 31 H 1.09008 * 109.47129 * 299.99991 * 3 2 1 33 32 H 1.09000 * 109.47196 * 59.99601 * 3 2 1 34 33 H 1.09006 * 109.46808 * 299.99627 * 4 2 1 35 34 H 1.08992 * 109.47419 * 59.99782 * 4 2 1 36 35 H 1.09002 * 109.47004 * 180.02562 * 4 2 1 37 36 H 1.08004 * 119.99597 * 0.02562 * 6 5 2 38 37 H 1.08000 * 119.99425 * 179.97438 * 7 6 5 39 38 H 1.09000 * 109.46880 * 20.00072 * 9 8 7 40 39 H 1.09002 * 109.47401 * 59.99682 * 13 10 9 41 40 H 1.09001 * 109.46874 * 299.99694 * 13 10 9 42 41 H 1.08002 * 119.93846 * 0.02562 * 15 14 13 43 42 H 1.07998 * 120.06028 * 180.23421 * 16 15 14 44 43 H 0.96705 * 113.99552 * 179.97438 * 19 18 17 45 44 H 0.96705 * 113.99871 * 179.97438 * 20 18 17 46 45 H 1.08005 * 120.06034 * 180.02562 * 21 17 16 47 46 H 1.07995 * 119.93903 * 180.02562 * 22 21 17 48 47 H 1.08000 * 119.99985 * 179.71998 * 26 8 7 49 48 H 1.07998 * 120.00612 * 180.23007 * 27 26 8 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7212 -1.2493 5 6 2.0323 -0.7104 1.2304 6 6 1.6984 -2.0339 1.4492 7 6 2.1588 -2.6853 2.5782 8 6 2.9536 -2.0135 3.4880 9 6 3.4551 -2.7237 4.7190 10 7 4.8455 -2.3280 4.9803 11 1 4.8787 -1.3453 5.2068 12 1 5.4049 -2.5030 4.1590 13 6 5.3731 -3.1085 6.1075 14 6 6.7996 -2.7031 6.3751 15 6 7.8351 -3.3645 5.7390 16 6 9.1429 -2.9943 5.9767 17 6 9.4204 -1.9591 6.8679 18 8 11.1864 -0.4831 8.0568 19 8 11.9710 -2.2112 6.4923 20 6 8.3735 -1.2997 7.5100 21 6 7.0693 -1.6742 7.2602 22 6 2.5962 -2.3498 5.8995 23 8 3.0506 -1.6465 6.7856 24 8 1.4468 -2.7507 5.9684 25 6 3.2837 -0.6888 3.2716 26 6 2.8276 -0.0388 2.1401 27 1 -0.3633 0.5139 0.8900 28 1 -0.3634 0.5139 -0.8900 29 1 -0.3633 -1.0276 0.0005 30 1 3.1300 1.4424 -0.0005 31 1 1.6767 1.9563 -0.8900 32 1 1.6767 1.9563 0.8899 33 1 1.6766 -1.7490 -1.2492 34 1 1.6766 -0.2075 -2.1392 35 1 3.1300 -0.7216 -1.2491 36 1 1.0777 -2.5588 0.7381 37 1 1.8975 -3.7192 2.7492 38 1 3.4073 -3.8012 4.5617 39 1 5.3372 -4.1701 5.8627 40 1 4.7687 -2.9195 6.9947 41 1 7.6192 -4.1693 5.0519 42 1 9.9502 -3.5088 5.4767 43 1 12.1291 -0.2963 8.1643 44 1 12.8492 -1.8818 6.7279 45 1 8.5829 -0.4967 8.2012 46 1 6.2574 -1.1637 7.7568 47 1 3.9009 -0.1626 3.9847 48 1 3.0885 0.9952 1.9691 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 No. of singly occupied orbitals= 1 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) 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. CHARGE=0 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 REAL300018585537.mol2 49 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 01:12:11 Heat of formation + Delta-G solvation = 105.359242 kcal Electronic energy + Delta-G solvation = -29924.467678 eV Core-core repulsion = 25682.965427 eV Total energy + Delta-G solvation = -4241.502250 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.189 amu Computer time = 1.26 seconds Orbital eigenvalues (eV) -43.01429 -41.36521 -40.50970 -38.51722 -37.52563 -34.64243 -34.07222 -33.36045 -33.14743 -32.58457 -32.38732 -31.78814 -28.51743 -28.29409 -28.25654 -27.37075 -24.88714 -23.89410 -23.65265 -23.13244 -21.38834 -20.35310 -19.86536 -19.50992 -18.08371 -17.62816 -17.33725 -17.02678 -16.82911 -16.48320 -16.30626 -15.76135 -15.69865 -15.63063 -15.55252 -15.34658 -15.08002 -15.02817 -14.84239 -14.81372 -14.58170 -14.36897 -14.24119 -13.90842 -13.87871 -13.25683 -13.20098 -13.15975 -12.90359 -12.74324 -12.55801 -12.04999 -11.80293 -11.62690 -11.42875 -11.28015 -11.24045 -11.21317 -10.24844 -10.12275 -10.05919 -9.95570 -9.80233 -9.32922 -6.39024 -3.25063 -1.30793 -0.91795 -0.10386 0.20190 0.52130 1.39749 1.92289 2.26573 2.40008 2.54052 2.56199 2.66930 2.74726 2.88339 2.92828 3.09026 3.24853 3.41409 3.49660 3.58157 3.64894 3.71450 3.78730 3.87431 3.89255 3.90253 3.93200 3.94180 4.00966 4.14233 4.15974 4.23374 4.36133 4.37434 4.46865 4.55094 4.59064 4.68511 4.69924 4.77668 4.83671 4.86660 4.88089 5.02041 5.11948 5.19812 5.24808 5.30371 5.49624 5.74262 6.36887 6.55541 8.17011 8.42946 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.033 4.033 3 C -0.147 4.147 4 C -0.139 4.139 5 C -0.054 4.054 6 C -0.108 4.108 7 C -0.080 4.080 8 C -0.109 4.109 9 C -0.006 4.006 10 N -0.482 5.482 11 H 0.426 0.574 12 H 0.410 0.590 13 C 0.041 3.959 14 C -0.141 4.141 15 C -0.056 4.056 16 C -0.110 4.110 17 C 0.328 3.672 18 O -0.648 6.648 19 O -0.656 6.656 20 C -0.107 4.107 21 C -0.044 4.044 22 C 0.500 3.500 23 O -0.669 6.669 24 O -0.624 6.624 25 C -0.118 4.118 26 C -0.112 4.112 27 H 0.059 0.941 28 H 0.062 0.938 29 H 0.059 0.941 30 H 0.059 0.941 31 H 0.062 0.938 32 H 0.060 0.940 33 H 0.058 0.942 34 H 0.062 0.938 35 H 0.056 0.944 36 H 0.129 0.871 37 H 0.131 0.869 38 H 0.139 0.861 39 H 0.137 0.863 40 H 0.167 0.833 41 H 0.170 0.830 42 H 0.178 0.822 43 H 0.341 0.659 44 H 0.341 0.659 45 H 0.180 0.820 46 H 0.180 0.820 47 H 0.118 0.882 48 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.769 -2.608 -8.421 10.023 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 -0.199 4.199 2 C -0.033 4.033 3 C -0.204 4.204 4 C -0.196 4.196 5 C -0.054 4.054 6 C -0.126 4.126 7 C -0.099 4.099 8 C -0.110 4.110 9 C -0.111 4.111 10 N 0.027 4.973 11 H 0.261 0.739 12 H 0.240 0.760 13 C -0.081 4.081 14 C -0.141 4.141 15 C -0.074 4.074 16 C -0.127 4.127 17 C 0.316 3.684 18 O -0.477 6.477 19 O -0.485 6.485 20 C -0.124 4.124 21 C -0.062 4.062 22 C 0.329 3.671 23 O -0.586 6.586 24 O -0.532 6.532 25 C -0.137 4.137 26 C -0.130 4.130 27 H 0.078 0.922 28 H 0.081 0.919 29 H 0.078 0.922 30 H 0.078 0.922 31 H 0.081 0.919 32 H 0.079 0.921 33 H 0.077 0.923 34 H 0.081 0.919 35 H 0.075 0.925 36 H 0.147 0.853 37 H 0.149 0.851 38 H 0.157 0.843 39 H 0.155 0.845 40 H 0.184 0.816 41 H 0.187 0.813 42 H 0.195 0.805 43 H 0.178 0.822 44 H 0.177 0.823 45 H 0.197 0.803 46 H 0.197 0.803 47 H 0.136 0.864 48 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 2.894 -3.141 -8.157 9.208 hybrid contribution 2.536 0.732 0.009 2.639 sum 5.430 -2.409 -8.148 10.083 Atomic orbital electron populations 1.21919 0.93135 1.02417 1.02418 1.19580 0.96169 0.95196 0.92386 1.21994 1.01090 0.94810 1.02505 1.21902 1.01137 1.00319 0.96272 1.20005 0.95823 0.93880 0.95722 1.21052 0.99653 0.94350 0.97514 1.20919 0.95846 1.00437 0.92699 1.19185 1.03184 0.94799 0.93831 1.24268 0.79103 1.03622 1.04142 1.44133 1.16675 1.20234 1.16289 0.73898 0.75952 1.22585 0.92385 0.98873 0.94233 1.20097 0.94542 0.98846 1.00659 1.21215 0.87392 0.99509 0.99293 1.21650 0.97621 0.95795 0.97654 1.28961 0.50337 0.93056 0.96066 1.93456 1.24229 1.60392 1.69614 1.93448 1.25074 1.60331 1.69617 1.21766 0.86859 1.02521 1.01288 1.21454 0.93472 0.95365 0.95895 1.17846 0.85915 0.81210 0.82134 1.90807 1.77873 1.47667 1.42213 1.90916 1.20020 1.62157 1.80105 1.20829 1.01791 0.93223 0.97828 1.21148 0.97796 1.00399 0.93681 0.92211 0.91918 0.92229 0.92238 0.91935 0.92064 0.92294 0.91928 0.92483 0.85301 0.85146 0.84307 0.84502 0.81585 0.81281 0.80482 0.82249 0.82341 0.80312 0.80308 0.86421 0.84884 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.14 0.17 8.29 37.15 0.31 0.48 16 2 C -0.03 0.06 0.85 -155.66 -0.13 -0.07 16 3 C -0.15 0.34 7.13 37.16 0.26 0.61 16 4 C -0.14 0.35 8.29 37.16 0.31 0.66 16 5 C -0.05 0.07 4.76 -104.62 -0.50 -0.43 16 6 C -0.11 0.13 8.71 -39.58 -0.34 -0.22 16 7 C -0.08 0.11 9.67 -39.58 -0.38 -0.27 16 8 C -0.11 0.26 4.83 -104.62 -0.51 -0.24 16 9 C -0.01 0.02 2.52 -70.01 -0.18 -0.15 16 10 N -0.48 5.13 1.26 -110.45 -0.14 4.99 16 11 H 0.43 -4.46 6.60 -39.29 -0.26 -4.72 16 12 H 0.41 -6.21 8.59 -39.29 -0.34 -6.55 16 13 C 0.04 -0.44 5.12 -4.97 -0.03 -0.46 16 14 C -0.14 1.48 5.36 -104.53 -0.56 0.92 16 15 C -0.06 0.59 9.68 -39.63 -0.38 0.21 16 16 C -0.11 0.71 9.75 -39.25 -0.38 0.33 16 17 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 18 O -0.65 -3.57 17.25 -57.73 -1.00 -4.56 16 19 O -0.66 -3.45 17.25 -57.73 -1.00 -4.44 16 20 C -0.11 0.58 9.75 -39.25 -0.38 0.19 16 21 C -0.04 0.37 9.68 -39.63 -0.38 -0.01 16 22 C 0.50 2.80 6.70 36.00 0.24 3.04 16 23 O -0.67 -4.79 15.23 -20.22 -0.31 -5.10 16 24 O -0.62 -7.82 18.00 -20.23 -0.36 -8.18 16 25 C -0.12 0.33 9.30 -39.59 -0.37 -0.04 16 26 C -0.11 0.21 8.98 -39.58 -0.36 -0.15 16 27 H 0.06 -0.01 8.14 -51.93 -0.42 -0.43 16 28 H 0.06 -0.11 8.14 -51.93 -0.42 -0.53 16 29 H 0.06 -0.07 7.39 -51.93 -0.38 -0.46 16 30 H 0.06 -0.17 7.51 -51.93 -0.39 -0.56 16 31 H 0.06 -0.15 8.14 -51.92 -0.42 -0.57 16 32 H 0.06 -0.12 7.51 -51.93 -0.39 -0.51 16 33 H 0.06 -0.16 7.39 -51.93 -0.38 -0.54 16 34 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 35 H 0.06 -0.15 8.14 -51.93 -0.42 -0.57 16 36 H 0.13 -0.29 7.10 -52.48 -0.37 -0.66 16 37 H 0.13 -0.30 8.04 -52.49 -0.42 -0.72 16 38 H 0.14 -0.85 7.95 -51.93 -0.41 -1.26 16 39 H 0.14 -1.81 8.05 -51.93 -0.42 -2.23 16 40 H 0.17 -1.12 5.96 -51.93 -0.31 -1.43 16 41 H 0.17 -2.38 8.06 -52.49 -0.42 -2.81 16 42 H 0.18 -1.04 7.77 -52.49 -0.41 -1.45 16 43 H 0.34 1.07 8.90 45.56 0.41 1.48 16 44 H 0.34 1.03 8.90 45.56 0.41 1.43 16 45 H 0.18 -0.81 7.77 -52.48 -0.41 -1.22 16 46 H 0.18 -1.65 8.06 -52.49 -0.42 -2.07 16 47 H 0.12 -0.63 6.75 -52.49 -0.35 -0.99 16 48 H 0.13 -0.40 5.90 -52.49 -0.31 -0.71 16 LS Contribution 393.08 15.07 5.92 5.92 Total: 0.00 -28.22 393.08 -8.73 -36.95 By element: Atomic # 1 Polarization: -20.94 SS G_CDS: -7.71 Total: -28.65 kcal Atomic # 6 Polarization: 7.21 SS G_CDS: -4.14 Total: 3.07 kcal Atomic # 7 Polarization: 5.13 SS G_CDS: -0.14 Total: 4.99 kcal Atomic # 8 Polarization: -19.62 SS G_CDS: -2.66 Total: -22.28 kcal Total LS contribution 5.92 Total: 5.92 kcal Total: -28.22 -8.73 -36.95 kcal The number of atoms in the molecule is 48 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. REAL300018585537.mol2 49 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 142.308 kcal (2) G-P(sol) polarization free energy of solvation -28.222 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.086 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.727 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.949 kcal (6) G-S(sol) free energy of system = (1) + (5) 105.359 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds