Wall clock time and date at job start Fri Jan 17 2020 01:21:22 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 1.53004 * 1 3 3 C 1.52996 * 109.54167 * 2 1 4 4 O 1.42925 * 109.50582 * 120.10970 * 2 1 3 5 5 C 1.42927 * 114.21795 * 119.93455 * 4 2 1 6 6 C 1.52996 * 109.54794 * 180.13453 * 5 4 2 7 7 N 1.46898 * 109.47018 * 65.00013 * 6 5 4 8 8 H 1.00903 * 109.47370 * 300.00191 * 7 6 5 9 9 H 1.00903 * 109.47128 * 59.99935 * 7 6 5 10 10 C 1.46897 * 109.47131 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47433 * 180.02562 * 10 7 6 12 12 C 1.37958 * 120.06284 * 259.72978 * 11 10 7 13 13 C 1.38395 * 120.12196 * 179.72070 * 12 11 10 14 14 C 1.38349 * 120.24195 * 0.54532 * 13 12 11 15 15 C 1.37997 * 120.12301 * 359.73296 * 14 13 12 16 16 C 1.39362 * 119.87769 * 359.97438 * 15 14 13 17 Xx 1.57006 * 120.12227 * 180.02562 * 16 15 14 18 17 O 1.41997 * 120.00067 * 179.97438 * 17 16 15 19 18 O 1.41995 * 119.99789 * 359.97288 * 17 16 15 20 19 C 1.53151 * 109.36759 * 60.06156 * 5 4 2 21 20 C 1.53782 * 108.73970 * 300.93507 * 20 5 4 22 21 C 1.53278 * 109.50803 * 239.89232 * 2 1 3 23 22 C 1.50705 * 109.93610 * 60.34785 * 22 2 1 24 23 O 1.21917 * 119.99468 * 89.07007 * 23 22 2 25 24 O 1.21914 * 120.00060 * 269.07519 * 23 22 2 26 25 C 1.53330 * 108.80141 * 299.91593 * 22 2 1 27 26 C 1.53151 * 109.36954 * 300.21145 * 5 4 2 28 27 H 1.08997 * 109.46919 * 303.54547 * 1 2 3 29 28 H 1.08996 * 109.46736 * 63.54944 * 1 2 3 30 29 H 1.09000 * 109.46751 * 183.54506 * 1 2 3 31 30 H 1.08995 * 109.47440 * 180.10415 * 3 2 1 32 31 H 1.08997 * 109.47451 * 300.10811 * 3 2 1 33 32 H 1.09006 * 109.46819 * 60.10712 * 3 2 1 34 33 H 1.09004 * 109.47216 * 305.00279 * 6 5 4 35 34 H 1.09000 * 109.47148 * 185.00167 * 6 5 4 36 35 H 1.09004 * 109.47588 * 299.99709 * 10 7 6 37 36 H 1.08995 * 109.47240 * 59.99956 * 10 7 6 38 37 H 1.07995 * 119.93377 * 359.97438 * 12 11 10 39 38 H 1.07995 * 119.87799 * 180.27896 * 13 12 11 40 39 H 1.08005 * 119.93744 * 179.74809 * 14 13 12 41 40 H 1.08000 * 120.05666 * 179.97438 * 15 14 13 42 41 H 0.96697 * 113.99880 * 179.97438 * 18 17 16 43 42 H 0.96703 * 113.99792 * 179.97438 * 19 17 16 44 43 H 1.09003 * 109.54213 * 60.80109 * 20 5 4 45 44 H 1.09002 * 109.54696 * 181.07552 * 20 5 4 46 45 H 1.08998 * 109.66316 * 240.71941 * 21 20 5 47 46 H 1.09002 * 109.54887 * 120.41265 * 21 20 5 48 47 H 1.08993 * 109.58318 * 62.95330 * 26 22 2 49 48 H 1.08998 * 109.58824 * 183.23929 * 26 22 2 50 49 H 1.08999 * 109.54373 * 178.92530 * 27 5 4 51 50 H 1.09002 * 109.54318 * 299.19157 * 27 5 4 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 2.0418 1.4418 0.0000 4 8 2.0073 -0.6758 1.1654 5 6 2.8162 -1.8213 0.8890 6 6 3.2640 -2.4614 2.2045 7 7 2.0909 -2.9789 2.9214 8 1 1.4540 -2.2209 3.1159 9 1 1.6267 -3.6704 2.3518 10 6 2.5208 -3.5929 4.1848 11 6 1.3175 -4.1245 4.9200 12 6 0.7680 -3.4024 5.9592 13 6 -0.3406 -3.8867 6.6315 14 6 -0.8969 -5.1017 6.2734 15 6 -0.3519 -5.8350 5.2392 16 6 0.7607 -5.3493 4.5548 17 8 2.5184 -5.6810 2.6809 18 8 0.8165 -7.4263 3.0076 19 6 4.0459 -1.3922 0.0833 20 6 3.5748 -0.7326 -1.2236 21 6 2.0419 -0.7247 -1.2499 22 6 1.5528 -0.0200 -2.4890 23 8 2.2118 0.8820 -2.9773 24 8 0.4983 -0.3519 -3.0029 25 6 1.5246 -2.1680 -1.2309 26 6 2.0026 -2.8337 0.0774 27 1 -0.3633 0.5679 0.8565 28 1 -0.3633 0.4577 -0.9201 29 1 -0.3633 -1.0257 0.0635 30 1 3.1317 1.4405 -0.0019 31 1 1.6776 1.9567 -0.8890 32 1 1.6806 1.9555 0.8910 33 1 3.7654 -1.7143 2.8198 34 1 3.9520 -3.2803 1.9944 35 1 3.2090 -4.4119 3.9752 36 1 3.0220 -2.8456 4.7999 37 1 1.2012 -2.4556 6.2458 38 1 -0.7703 -3.3160 7.4414 39 1 -1.7596 -5.4769 6.8041 40 1 -0.7868 -6.7836 4.9608 41 1 2.8311 -6.2609 1.9731 42 1 1.2686 -7.8623 2.2724 43 1 4.6317 -0.6796 0.6639 44 1 4.6552 -2.2665 -0.1456 45 1 3.9521 -1.2973 -2.0762 46 1 3.9463 0.2911 -1.2700 47 1 0.4358 -2.1665 -1.2799 48 1 1.9281 -2.7121 -2.0848 49 1 2.6229 -3.7003 -0.1514 50 1 1.1326 -3.1483 0.6539 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018644511.mol2 51 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 01:21:22 Heat of formation + Delta-G solvation = 59.808253 kcal Electronic energy + Delta-G solvation = -34229.486459 eV Core-core repulsion = 29768.241439 eV Total energy + Delta-G solvation = -4461.245020 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.204 amu Computer time = 2.72 seconds Orbital eigenvalues (eV) -43.32407 -42.12155 -40.74479 -37.97502 -35.78746 -34.92346 -34.02033 -33.89394 -33.44052 -33.23956 -33.06623 -31.80600 -30.77689 -28.53176 -27.58510 -27.25652 -25.02573 -24.24252 -23.54667 -23.49272 -22.49518 -21.01709 -20.04967 -19.62133 -18.61244 -18.25211 -17.89721 -17.75358 -17.05360 -16.76473 -16.58523 -16.46335 -16.25832 -15.80674 -15.74807 -15.57344 -15.37044 -14.98340 -14.80566 -14.34572 -14.26039 -14.17689 -14.10465 -14.04851 -13.81699 -13.68727 -13.34020 -13.06400 -12.82919 -12.62511 -12.51218 -12.15211 -12.09292 -12.03748 -11.86303 -11.82030 -11.79876 -11.70787 -11.66349 -11.17429 -10.68600 -10.43581 -10.11048 -8.57089 -8.44350 -8.03279 -7.07738 -3.94972 -1.73534 -1.41410 0.01535 0.99275 1.38219 1.76433 1.82813 2.15737 2.20505 2.31230 2.49581 2.61903 2.68095 2.70784 2.87638 2.97538 3.11664 3.29195 3.33689 3.48867 3.51585 3.60404 3.65385 3.76381 3.90496 3.91627 4.06775 4.07896 4.18031 4.28949 4.30841 4.39775 4.56515 4.67699 4.80180 4.86570 5.03697 5.11732 5.15106 5.25039 5.38231 5.46329 5.46772 5.59105 5.66319 5.70720 5.82525 5.88766 5.96281 6.04080 6.07306 6.31546 9.59289 9.95005 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.147 3.853 3 C -0.150 4.150 4 O -0.387 6.387 5 C 0.100 3.900 6 C 0.018 3.982 7 N -0.499 5.499 8 H 0.426 0.574 9 H 0.433 0.567 10 C 0.045 3.955 11 C -0.139 4.139 12 C -0.057 4.057 13 C -0.104 4.104 14 C -0.044 4.044 15 C -0.110 4.110 16 C 0.316 3.684 17 O -0.733 6.733 18 O -0.582 6.582 19 C -0.135 4.135 20 C -0.095 4.095 21 C -0.151 4.151 22 C 0.509 3.491 23 O -0.681 6.681 24 O -0.684 6.684 25 C -0.091 4.091 26 C -0.151 4.151 27 H 0.050 0.950 28 H 0.089 0.911 29 H 0.053 0.947 30 H 0.059 0.941 31 H 0.086 0.914 32 H 0.049 0.951 33 H 0.135 0.865 34 H 0.141 0.859 35 H 0.170 0.830 36 H 0.141 0.859 37 H 0.176 0.824 38 H 0.168 0.832 39 H 0.176 0.824 40 H 0.182 0.818 41 H 0.345 0.655 42 H 0.355 0.645 43 H 0.075 0.925 44 H 0.074 0.926 45 H 0.065 0.935 46 H 0.082 0.918 47 H 0.082 0.918 48 H 0.067 0.933 49 H 0.081 0.919 50 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.614 -12.797 31.654 34.148 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 -0.209 4.209 2 C 0.109 3.891 3 C -0.207 4.207 4 O -0.308 6.308 5 C 0.060 3.940 6 C -0.104 4.104 7 N 0.006 4.994 8 H 0.257 0.743 9 H 0.272 0.728 10 C -0.077 4.077 11 C -0.140 4.140 12 C -0.075 4.075 13 C -0.121 4.121 14 C -0.062 4.062 15 C -0.127 4.127 16 C 0.304 3.696 17 O -0.566 6.566 18 O -0.412 6.412 19 C -0.174 4.174 20 C -0.133 4.133 21 C -0.154 4.154 22 C 0.342 3.658 23 O -0.596 6.596 24 O -0.600 6.600 25 C -0.129 4.129 26 C -0.189 4.189 27 H 0.069 0.931 28 H 0.108 0.892 29 H 0.072 0.928 30 H 0.078 0.922 31 H 0.104 0.896 32 H 0.068 0.932 33 H 0.153 0.847 34 H 0.159 0.841 35 H 0.187 0.813 36 H 0.159 0.841 37 H 0.193 0.807 38 H 0.186 0.814 39 H 0.193 0.807 40 H 0.199 0.801 41 H 0.183 0.817 42 H 0.193 0.807 43 H 0.093 0.907 44 H 0.093 0.907 45 H 0.084 0.916 46 H 0.101 0.899 47 H 0.100 0.900 48 H 0.085 0.915 49 H 0.099 0.901 50 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 0.169 -11.826 32.642 34.718 hybrid contribution 0.641 -1.615 -1.622 2.377 sum 0.810 -13.441 31.020 33.816 Atomic orbital electron populations 1.22149 0.93620 1.01855 1.03301 1.21348 0.93573 0.91741 0.82407 1.22110 1.01628 0.94409 1.02602 1.87684 1.67789 1.40838 1.34471 1.21581 0.93884 0.88072 0.90493 1.23887 0.87231 1.03442 0.95875 1.44326 1.19040 1.19875 1.16205 0.74279 0.72774 1.22571 0.97057 1.04217 0.83824 1.20165 1.00762 0.92555 1.00514 1.21583 0.95185 0.99533 0.91189 1.21914 0.94582 0.95732 0.99903 1.21713 0.99521 0.92837 0.92082 1.21956 0.93261 1.04353 0.93129 1.29011 0.88714 0.80009 0.71882 1.93065 1.57658 1.48626 1.57201 1.93420 1.50942 1.40127 1.56690 1.22285 0.95240 1.01583 0.98247 1.21546 0.95093 1.02027 0.94596 1.22638 0.95343 0.96259 1.01185 1.17687 0.84069 0.81860 0.82154 1.90686 1.63867 1.37460 1.67608 1.90677 1.29675 1.73187 1.66438 1.21620 1.02220 0.94785 0.94257 1.22613 0.98701 0.98278 0.99330 0.93122 0.89241 0.92783 0.92210 0.89552 0.93190 0.84739 0.84065 0.81294 0.84142 0.80654 0.81434 0.80682 0.80109 0.81689 0.80676 0.90657 0.90706 0.91590 0.89922 0.89972 0.91451 0.90058 0.92871 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.15 -0.91 8.15 37.16 0.30 -0.60 16 2 C 0.15 0.80 0.60 -90.48 -0.05 0.74 16 3 C -0.15 -1.06 8.14 37.16 0.30 -0.76 16 4 O -0.39 0.48 9.16 -35.23 -0.32 0.16 16 5 C 0.10 -0.42 0.88 -90.47 -0.08 -0.50 16 6 C 0.02 -0.21 4.68 -3.83 -0.02 -0.23 16 7 N -0.50 7.13 1.47 -115.06 -0.17 6.96 16 8 H 0.43 -6.71 8.24 -39.29 -0.32 -7.04 16 9 H 0.43 -5.41 5.02 -39.29 -0.20 -5.61 16 10 C 0.04 -0.69 4.64 -4.98 -0.02 -0.71 16 11 C -0.14 1.93 5.38 -104.29 -0.56 1.37 16 12 C -0.06 0.88 9.66 -39.63 -0.38 0.49 16 13 C -0.10 1.50 10.04 -39.48 -0.40 1.11 16 14 C -0.04 0.58 10.03 -39.63 -0.40 0.18 16 15 C -0.11 1.19 9.75 -39.25 -0.38 0.81 16 16 C 0.32 -3.20 9.76 -38.73 -0.38 -3.58 16 17 O -0.73 5.00 12.35 -57.73 -0.71 4.29 16 18 O -0.58 1.17 17.25 -57.73 -1.00 0.18 16 19 C -0.14 0.11 5.27 -26.25 -0.14 -0.03 16 20 C -0.10 -0.64 4.33 -26.16 -0.11 -0.75 16 21 C -0.15 -1.37 0.32 -155.18 -0.05 -1.42 16 22 C 0.51 9.35 5.19 36.01 0.19 9.54 16 23 O -0.68 -15.19 16.09 -20.22 -0.33 -15.51 16 24 O -0.68 -15.08 16.10 -20.22 -0.33 -15.41 16 25 C -0.09 -0.54 4.37 -25.84 -0.11 -0.65 16 26 C -0.15 0.33 4.79 -25.93 -0.12 0.21 16 27 H 0.05 0.17 8.14 -51.93 -0.42 -0.26 16 28 H 0.09 1.00 6.54 -51.93 -0.34 0.66 16 29 H 0.05 0.23 6.64 -51.93 -0.35 -0.11 16 30 H 0.06 0.39 6.46 -51.93 -0.34 0.06 16 31 H 0.09 1.01 6.68 -51.93 -0.35 0.67 16 32 H 0.05 0.22 8.14 -51.93 -0.42 -0.20 16 33 H 0.13 -1.84 8.14 -51.93 -0.42 -2.26 16 34 H 0.14 -1.77 8.14 -51.93 -0.42 -2.19 16 35 H 0.17 -2.24 5.78 -51.93 -0.30 -2.54 16 36 H 0.14 -2.63 8.00 -51.93 -0.42 -3.04 16 37 H 0.18 -3.20 8.03 -52.49 -0.42 -3.62 16 38 H 0.17 -2.68 8.06 -52.49 -0.42 -3.11 16 39 H 0.18 -2.62 8.06 -52.48 -0.42 -3.04 16 40 H 0.18 -1.80 7.77 -52.49 -0.41 -2.21 16 41 H 0.34 -2.17 8.90 45.56 0.41 -1.76 16 42 H 0.36 -1.40 8.90 45.56 0.41 -1.00 16 43 H 0.07 -0.14 8.14 -51.93 -0.42 -0.56 16 44 H 0.07 -0.20 8.14 -51.93 -0.42 -0.62 16 45 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 46 H 0.08 0.75 6.22 -51.93 -0.32 0.43 16 47 H 0.08 0.65 6.29 -51.93 -0.33 0.32 16 48 H 0.07 0.52 8.14 -51.93 -0.42 0.09 16 49 H 0.08 -0.29 8.14 -51.93 -0.42 -0.71 16 50 H 0.05 -0.26 6.57 -51.93 -0.34 -0.60 16 LS Contribution 373.88 15.07 5.63 5.63 Total: 0.00 -38.73 373.88 -7.90 -46.63 By element: Atomic # 1 Polarization: -29.88 SS G_CDS: -8.26 Total: -38.14 kcal Atomic # 6 Polarization: 7.63 SS G_CDS: -2.42 Total: 5.21 kcal Atomic # 7 Polarization: 7.13 SS G_CDS: -0.17 Total: 6.96 kcal Atomic # 8 Polarization: -23.62 SS G_CDS: -2.68 Total: -26.30 kcal Total LS contribution 5.63 Total: 5.63 kcal Total: -38.73 -7.90 -46.63 kcal The number of atoms in the molecule is 50 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. REAL300018644511.mol2 51 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 106.443 kcal (2) G-P(sol) polarization free energy of solvation -38.733 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.710 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.902 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.635 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.808 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.72 seconds