Wall clock time and date at job start Mon Jan 13 2020 22:22:35 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 1.52993 * 1 3 3 C 1.52998 * 109.47445 * 2 1 4 4 C 1.53005 * 109.46993 * 119.99893 * 2 1 3 5 5 C 1.50701 * 109.47171 * 59.99992 * 4 2 1 6 6 O 1.21916 * 119.99675 * 239.99809 * 5 4 2 7 7 O 1.21919 * 120.00032 * 59.99977 * 5 4 2 8 8 C 1.50697 * 109.46976 * 179.97438 * 4 2 1 9 9 O 1.21287 * 120.00337 * 0.02562 * 8 4 2 10 10 N 1.34784 * 120.00282 * 179.97438 * 8 4 2 11 11 C 1.46880 * 120.47655 * 180.02562 * 10 8 4 12 12 C 1.53316 * 108.76830 * 124.54220 * 11 10 8 13 13 C 1.52756 * 109.10287 * 52.53700 * 12 11 10 14 14 C 1.53418 * 113.48071 * 73.23143 * 13 12 11 15 15 C 1.53851 * 86.96795 * 89.37991 * 14 13 12 16 16 C 1.52998 * 113.60008 * 139.72244 * 15 14 13 17 Xx 1.57005 * 109.46799 * 175.00285 * 16 15 14 18 17 O 1.42005 * 119.99614 * 239.99918 * 17 16 15 19 18 O 1.41999 * 120.00126 * 59.99560 * 17 16 15 20 19 C 1.53394 * 113.53415 * 171.07569 * 13 12 11 21 20 C 1.52771 * 113.00326 * 302.22068 * 13 12 11 22 21 C 1.46881 * 120.46833 * 0.02737 * 10 8 4 23 22 H 1.09004 * 109.47307 * 60.00009 * 1 2 3 24 23 H 1.08997 * 109.47753 * 180.02562 * 1 2 3 25 24 H 1.09011 * 109.47106 * 300.00353 * 1 2 3 26 25 H 1.08998 * 109.47326 * 239.99512 * 2 1 3 27 26 H 1.09001 * 109.47226 * 180.02562 * 3 2 1 28 27 H 1.09004 * 109.46860 * 300.00264 * 3 2 1 29 28 H 1.08994 * 109.47211 * 59.99991 * 3 2 1 30 29 H 1.08994 * 109.47222 * 299.99738 * 4 2 1 31 30 H 1.08999 * 109.58968 * 4.75657 * 11 10 8 32 31 H 1.09002 * 109.70736 * 244.39479 * 11 10 8 33 32 H 1.09001 * 109.53302 * 292.65196 * 12 11 10 34 33 H 1.09001 * 109.59839 * 172.46156 * 12 11 10 35 34 H 1.08991 * 113.63095 * 334.86228 * 14 13 12 36 35 H 1.08996 * 113.63340 * 203.89699 * 14 13 12 37 36 H 1.09001 * 113.60369 * 270.50937 * 15 14 13 38 37 H 1.08996 * 109.47713 * 55.00376 * 16 15 14 39 38 H 1.08998 * 109.47182 * 294.99735 * 16 15 14 40 39 H 0.96705 * 113.99700 * 179.97438 * 18 17 16 41 40 H 0.96692 * 114.00189 * 0.02562 * 19 17 16 42 41 H 1.08995 * 113.63417 * 156.14525 * 20 13 12 43 42 H 1.09004 * 113.62740 * 25.19227 * 20 13 12 44 43 H 1.08996 * 109.53195 * 177.66297 * 21 13 12 45 44 H 1.08992 * 109.52827 * 297.89066 * 21 13 12 46 45 H 1.08995 * 109.58745 * 355.23625 * 22 10 8 47 46 H 1.09001 * 109.58832 * 115.52957 * 22 10 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 1.4424 0.0000 4 6 2.0399 -0.7213 1.2493 5 6 1.5376 -2.1421 1.2493 6 8 0.8367 -2.5407 2.1637 7 8 1.8321 -2.8928 0.3350 8 6 3.5469 -0.7218 1.2490 9 8 4.1534 -0.1966 0.3394 10 7 4.2209 -1.3050 2.2600 11 6 5.6896 -1.3111 2.2705 12 6 6.1761 -0.6887 3.5845 13 6 5.4943 -1.3950 4.7548 14 6 6.0310 -2.8091 5.0119 15 6 7.0662 -2.1583 5.9455 16 6 7.3192 -2.9528 7.2283 17 8 9.6613 -3.0013 8.3342 18 8 8.3379 -0.9342 8.4925 19 6 6.0656 -1.0032 6.1235 20 6 3.9697 -1.3256 4.6878 21 6 3.4969 -1.9436 3.3671 22 1 -0.3634 0.5138 -0.8900 23 1 -0.3634 -1.0276 0.0005 24 1 -0.3634 0.5139 0.8900 25 1 1.8933 -0.5139 -0.8899 26 1 3.1300 1.4424 -0.0005 27 1 1.6766 1.9563 -0.8900 28 1 1.6767 1.9563 0.8899 29 1 1.6766 -0.2074 2.1392 30 1 6.0635 -0.7276 1.4293 31 1 6.0535 -2.3359 2.1949 32 1 5.9230 0.3714 3.6012 33 1 7.2566 -0.8068 3.6670 34 1 6.4702 -3.2766 4.1307 35 1 5.3236 -3.4577 5.5285 36 1 7.9868 -1.8661 5.4402 37 1 7.6044 -3.9734 6.9733 38 1 6.4109 -2.9690 7.8307 39 1 10.3159 -2.5007 8.8403 40 1 7.4980 -0.5224 8.2478 41 1 5.3677 -1.1527 6.9473 42 1 6.5328 -0.0185 6.1362 43 1 3.5426 -1.8801 5.5233 44 1 3.6498 -0.2849 4.7380 45 1 2.4265 -1.7766 3.2482 46 1 3.7019 -3.0142 3.3684 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-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 REAL300009850787.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:22:35 Heat of formation + Delta-G solvation = -74.455935 kcal Electronic energy + Delta-G solvation = -28426.272207 eV Core-core repulsion = 24357.539216 eV Total energy + Delta-G solvation = -4068.732991 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.61 seconds Orbital eigenvalues (eV) -41.16190 -39.52426 -37.15154 -36.04892 -34.26991 -32.45241 -32.08767 -31.70339 -31.48145 -31.23821 -28.43039 -27.23884 -26.46818 -26.46075 -23.65892 -23.29224 -21.08557 -20.16105 -19.53933 -18.30009 -17.61425 -16.45855 -16.12605 -15.67097 -15.09431 -14.95070 -14.84344 -14.48756 -14.43645 -14.09630 -13.90820 -13.76749 -13.59839 -13.34717 -13.18336 -12.95148 -12.61558 -12.44494 -12.13792 -11.99579 -11.89967 -11.76829 -11.65007 -11.56430 -11.38925 -11.14758 -10.67586 -10.60944 -10.43587 -10.36264 -10.22251 -10.20079 -9.91452 -9.85911 -8.91775 -8.79017 -8.17783 -7.83208 -7.69968 -7.24530 -5.42292 -1.43135 3.32842 3.47556 3.51998 3.58411 3.76163 3.95917 4.09904 4.31456 4.40256 4.76736 4.95049 5.01865 5.05730 5.14104 5.18146 5.23760 5.36782 5.42441 5.47541 5.54989 5.62701 5.69620 5.72844 5.80737 5.87926 5.91038 5.95291 6.03977 6.16166 6.21063 6.23796 6.32458 6.38949 6.42865 6.48355 6.50876 6.74232 6.81899 7.01980 7.11145 7.16719 7.39735 7.71680 7.92519 8.85225 10.29775 10.70355 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.027097 B = 0.003731 C = 0.003583 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1033.069602 B = 7502.790485 C = 7811.798431 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.140 4.140 2 C -0.061 4.061 3 C -0.154 4.154 4 C -0.176 4.176 5 C 0.514 3.486 6 O -0.689 6.689 7 O -0.680 6.680 8 C 0.547 3.453 9 O -0.552 6.552 10 N -0.612 5.612 11 C 0.111 3.889 12 C -0.110 4.110 13 C -0.072 4.072 14 C -0.101 4.101 15 C -0.170 4.170 16 C 0.316 3.684 17 O -0.647 6.647 18 O -0.706 6.706 19 C -0.129 4.129 20 C -0.116 4.116 21 C 0.093 3.907 22 H 0.047 0.953 23 H 0.059 0.941 24 H 0.048 0.952 25 H 0.076 0.924 26 H 0.078 0.922 27 H 0.043 0.957 28 H 0.039 0.961 29 H 0.085 0.915 30 H 0.092 0.908 31 H 0.061 0.939 32 H 0.074 0.926 33 H 0.075 0.925 34 H 0.095 0.905 35 H 0.098 0.902 36 H 0.135 0.865 37 H 0.137 0.863 38 H 0.131 0.869 39 H 0.342 0.658 40 H 0.304 0.696 41 H 0.095 0.905 42 H 0.087 0.913 43 H 0.077 0.923 44 H 0.072 0.928 45 H 0.123 0.877 46 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.842 2.629 8.096 10.324 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 -0.198 4.198 2 C -0.080 4.080 3 C -0.211 4.211 4 C -0.200 4.200 5 C 0.347 3.653 6 O -0.605 6.605 7 O -0.595 6.595 8 C 0.338 3.662 9 O -0.431 6.431 10 N -0.345 5.345 11 C -0.012 4.012 12 C -0.148 4.148 13 C -0.072 4.072 14 C -0.139 4.139 15 C -0.188 4.188 16 C 0.270 3.730 17 O -0.479 6.479 18 O -0.529 6.529 19 C -0.166 4.166 20 C -0.154 4.154 21 C -0.030 4.030 22 H 0.066 0.934 23 H 0.078 0.922 24 H 0.067 0.933 25 H 0.094 0.906 26 H 0.096 0.904 27 H 0.062 0.938 28 H 0.058 0.942 29 H 0.103 0.897 30 H 0.110 0.890 31 H 0.079 0.921 32 H 0.093 0.907 33 H 0.093 0.907 34 H 0.113 0.887 35 H 0.117 0.883 36 H 0.153 0.847 37 H 0.155 0.845 38 H 0.148 0.852 39 H 0.177 0.823 40 H 0.135 0.865 41 H 0.113 0.887 42 H 0.105 0.895 43 H 0.095 0.905 44 H 0.090 0.910 45 H 0.141 0.859 46 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 6.187 1.816 7.411 9.823 hybrid contribution 0.454 0.967 0.628 1.240 sum 6.641 2.783 8.039 10.793 Atomic orbital electron populations 1.21771 0.95578 1.02131 1.00282 1.20603 0.94851 0.95037 0.97470 1.22078 1.03364 0.95775 0.99873 1.22851 0.91444 1.06008 0.99701 1.17658 0.79619 0.83964 0.84015 1.90640 1.47693 1.78412 1.43798 1.90684 1.67245 1.57892 1.43634 1.20569 0.90100 0.75335 0.80155 1.90494 1.70627 1.46212 1.35754 1.47950 1.05600 1.57468 1.23504 1.21439 0.81206 1.00814 0.97725 1.21739 0.99406 1.00368 0.93336 1.21491 0.96484 0.94341 0.94888 1.23310 0.94889 0.98275 0.97397 1.23981 1.00816 1.00229 0.93777 1.32070 0.68229 0.90165 0.82570 1.93358 1.38906 1.36501 1.79170 1.94042 1.34520 1.42334 1.81960 1.23312 0.96692 0.98831 0.97795 1.21892 0.92593 1.02417 0.98513 1.22115 1.00378 0.96351 0.84126 0.93413 0.92161 0.93335 0.90582 0.90379 0.93758 0.94167 0.89680 0.88977 0.92102 0.90704 0.90667 0.88655 0.88335 0.84737 0.84464 0.85153 0.82307 0.86473 0.88655 0.89480 0.90469 0.90962 0.85875 0.91918 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -2.84 8.95 37.15 0.33 -2.51 16 2 C -0.06 -1.34 2.07 -90.62 -0.19 -1.53 16 3 C -0.15 -2.86 8.87 37.16 0.33 -2.53 16 4 C -0.18 -4.19 1.38 -92.92 -0.13 -4.32 16 5 C 0.51 15.02 4.02 36.01 0.14 15.17 16 6 O -0.69 -21.33 16.43 -20.22 -0.33 -21.66 16 7 O -0.68 -22.69 17.70 -20.22 -0.36 -23.05 16 8 C 0.55 12.25 6.69 -10.98 -0.07 12.17 16 9 O -0.55 -13.02 13.05 5.55 0.07 -12.95 16 10 N -0.61 -11.17 2.94 -172.71 -0.51 -11.68 16 11 C 0.11 1.57 6.29 -3.67 -0.02 1.55 16 12 C -0.11 -1.10 5.20 -26.69 -0.14 -1.24 16 13 C -0.07 -0.59 0.76 -154.33 -0.12 -0.71 16 14 C -0.10 -0.58 6.42 -26.07 -0.17 -0.74 16 15 C -0.17 -0.87 3.81 -89.74 -0.34 -1.21 16 16 C 0.32 1.51 8.89 37.16 0.33 1.85 16 17 O -0.65 -10.68 17.78 -57.73 -1.03 -11.71 16 18 O -0.71 -11.73 17.73 -57.73 -1.02 -12.75 16 19 C -0.13 -0.77 5.54 -26.08 -0.14 -0.91 16 20 C -0.12 -1.27 5.25 -26.70 -0.14 -1.41 16 21 C 0.09 1.56 5.49 -3.69 -0.02 1.54 16 22 H 0.05 0.82 8.14 -51.93 -0.42 0.40 16 23 H 0.06 1.39 7.22 -51.93 -0.37 1.02 16 24 H 0.05 0.90 8.14 -51.92 -0.42 0.48 16 25 H 0.08 1.88 8.04 -51.93 -0.42 1.46 16 26 H 0.08 1.56 5.51 -51.93 -0.29 1.27 16 27 H 0.04 0.73 8.14 -51.93 -0.42 0.30 16 28 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 29 H 0.09 1.89 7.70 -51.93 -0.40 1.49 16 30 H 0.09 1.44 6.98 -51.93 -0.36 1.08 16 31 H 0.06 0.79 7.42 -51.93 -0.39 0.41 16 32 H 0.07 0.82 8.14 -51.93 -0.42 0.39 16 33 H 0.07 0.60 7.31 -51.93 -0.38 0.22 16 34 H 0.09 0.59 7.32 -51.93 -0.38 0.21 16 35 H 0.10 0.40 8.03 -51.93 -0.42 -0.01 16 36 H 0.13 0.82 7.61 -51.93 -0.39 0.43 16 37 H 0.14 0.32 8.14 -51.93 -0.42 -0.10 16 38 H 0.13 0.17 7.84 -51.93 -0.41 -0.24 16 39 H 0.34 5.29 9.20 45.56 0.42 5.71 16 40 H 0.30 3.79 7.65 45.56 0.35 4.14 16 41 H 0.10 0.42 7.85 -51.93 -0.41 0.01 16 42 H 0.09 0.60 8.09 -51.93 -0.42 0.18 16 43 H 0.08 0.69 8.12 -51.93 -0.42 0.26 16 44 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 45 H 0.12 2.58 3.81 -51.93 -0.20 2.38 16 46 H 0.06 1.06 8.06 -51.93 -0.42 0.64 16 LS Contribution 355.98 15.07 5.36 5.36 Total: -1.00 -44.06 355.98 -6.42 -50.48 By element: Atomic # 1 Polarization: 31.06 SS G_CDS: -8.26 Total: 22.79 kcal Atomic # 6 Polarization: 15.51 SS G_CDS: -0.34 Total: 15.17 kcal Atomic # 7 Polarization: -11.17 SS G_CDS: -0.51 Total: -11.68 kcal Atomic # 8 Polarization: -79.46 SS G_CDS: -2.67 Total: -82.13 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -44.06 -6.42 -50.48 kcal The number of atoms in the molecule is 46 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. REAL300009850787.mol2 47 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 -23.981 kcal (2) G-P(sol) polarization free energy of solvation -44.057 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -68.038 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.475 kcal (6) G-S(sol) free energy of system = (1) + (5) -74.456 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds