Wall clock time and date at job start Mon Jan 13 2020 20:56:13 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 C 1.52998 * 1 3 3 C 1.52999 * 110.34601 * 2 1 4 4 O 1.44317 * 110.39596 * 122.29602 * 2 1 3 5 Xx 1.43471 * 104.66299 * 142.48130 * 4 2 1 6 5 C 1.56997 * 127.55216 * 140.38908 * 5 4 2 7 6 C 1.55161 * 111.03729 * 173.67287 * 6 5 4 8 7 C 1.54316 * 102.86211 * 206.21869 * 7 6 5 9 8 N 1.47021 * 107.27809 * 22.52548 * 8 7 6 10 9 C 1.34773 * 125.64778 * 180.96517 * 9 8 7 11 10 O 1.21532 * 120.00384 * 179.68800 * 10 9 8 12 11 C 1.48034 * 119.99753 * 359.69564 * 10 9 8 13 12 C 1.39407 * 119.59308 * 179.97438 * 12 10 9 14 13 C 1.38343 * 119.17996 * 179.76486 * 13 12 10 15 14 C 1.39700 * 118.38991 * 0.52403 * 14 13 12 16 15 C 1.48353 * 120.43811 * 179.73544 * 15 14 13 17 16 N 1.32904 * 126.66719 * 179.72059 * 16 15 14 18 17 N 1.28923 * 107.54891 * 179.97438 * 17 16 15 19 18 N 1.28735 * 109.12155 * 359.97438 * 18 17 16 20 19 N 1.28930 * 109.12178 * 0.02562 * 19 18 17 21 20 C 1.39715 * 119.11934 * 359.45445 * 15 14 13 22 21 N 1.31317 * 120.73391 * 0.30253 * 21 15 14 23 22 C 1.47425 * 108.70021 * 0.70595 * 9 8 7 24 23 O 1.43464 * 104.88842 * 320.65819 * 5 4 2 25 24 C 1.43960 * 104.85129 * 39.29047 * 24 5 4 26 25 C 1.52994 * 110.53049 * 217.70470 * 25 24 5 27 26 C 1.53008 * 110.31250 * 95.38834 * 25 24 5 28 27 H 1.08999 * 109.47340 * 299.14940 * 1 2 3 29 28 H 1.08994 * 109.47647 * 59.15617 * 1 2 3 30 29 H 1.09001 * 109.47092 * 179.15781 * 1 2 3 31 30 H 1.09003 * 109.47125 * 180.84552 * 3 2 1 32 31 H 1.08995 * 109.47353 * 300.84743 * 3 2 1 33 32 H 1.09009 * 109.47272 * 60.84835 * 3 2 1 34 33 H 1.09002 * 110.89292 * 297.57843 * 6 5 4 35 34 H 1.09001 * 110.71820 * 324.77505 * 7 6 5 36 35 H 1.08998 * 110.71634 * 87.87035 * 7 6 5 37 36 H 1.08999 * 109.98054 * 263.04087 * 8 7 6 38 37 H 1.08998 * 109.76808 * 141.88723 * 8 7 6 39 38 H 1.08001 * 120.41156 * 0.04475 * 13 12 10 40 39 H 1.08003 * 120.80714 * 180.25355 * 14 13 12 41 40 H 1.07999 * 119.62760 * 180.27838 * 21 15 14 42 41 H 1.08996 * 110.36961 * 94.93878 * 23 9 8 43 42 H 1.09009 * 110.36117 * 217.26070 * 23 9 8 44 43 H 1.09004 * 109.46829 * 175.40271 * 26 25 24 45 44 H 1.08993 * 109.47302 * 295.40427 * 26 25 24 46 45 H 1.08994 * 109.47100 * 55.40671 * 26 25 24 47 46 H 1.09000 * 109.47100 * 304.72485 * 27 25 24 48 47 H 1.08994 * 109.46706 * 64.72641 * 27 25 24 49 48 H 1.08992 * 109.46824 * 184.72394 * 27 25 24 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 2.0619 1.4345 0.0000 4 8 2.0329 -0.7227 1.1434 5 6 4.5598 -1.6287 1.3942 6 6 5.4917 -2.5648 0.5801 7 6 6.3934 -3.1835 1.6689 8 7 5.6718 -3.0777 2.9454 9 6 6.1313 -3.4890 4.1438 10 8 5.4478 -3.3458 5.1385 11 6 7.4686 -4.1151 4.2486 12 6 7.9357 -4.5370 5.4925 13 6 9.1847 -5.1255 5.5798 14 6 9.9369 -5.2639 4.4108 15 6 11.2844 -5.8830 4.4530 16 7 12.1000 -6.0800 3.4223 17 7 13.1692 -6.6411 3.8743 18 7 13.0552 -6.8024 5.1464 19 7 11.9111 -6.3477 5.5290 20 6 9.4009 -4.8169 3.2004 21 7 8.2089 -4.2677 3.1565 22 6 4.3650 -2.4416 2.6984 23 8 2.8275 -1.8609 -0.6586 24 6 2.0674 -0.7750 -1.2203 25 6 0.9090 -1.3109 -2.0639 26 6 2.9709 0.1237 -2.0670 27 1 -0.3634 0.5006 0.8975 28 1 -0.3634 0.5268 -0.8822 29 1 -0.3633 -1.0276 -0.0151 30 1 3.1517 1.4179 -0.0152 31 1 1.6942 1.9584 -0.8822 32 1 1.7189 1.9493 0.8976 33 1 5.0456 -0.6744 1.5975 34 1 4.9138 -3.3350 0.0692 35 1 6.0849 -1.9928 -0.1334 36 1 7.3343 -2.6365 1.7283 37 1 6.5853 -4.2312 1.4371 38 1 7.3282 -4.4101 6.3764 39 1 9.5707 -5.4656 6.5294 40 1 9.9735 -4.9240 2.2910 41 1 3.5939 -3.1996 2.5614 42 1 4.1040 -1.7785 3.5233 43 1 0.2981 -0.4783 -2.4129 44 1 1.3051 -1.8553 -2.9210 45 1 0.2983 -1.9808 -1.4586 46 1 3.8126 0.4643 -1.4639 47 1 3.3418 -0.4382 -2.9241 48 1 2.4019 0.9853 -2.4161 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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=WATER REAL300019970581.mol2 49 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 20:56:13 Heat of formation + Delta-G solvation = 134.143636 kcal Electronic energy + Delta-G solvation = -33380.008414 eV Core-core repulsion = 28705.661346 eV Total energy + Delta-G solvation = -4674.347067 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.189 amu Computer time = 12.20 seconds Orbital eigenvalues (eV) -43.48749 -41.96785 -40.50100 -39.14411 -38.76112 -34.65626 -33.82276 -33.31250 -32.88992 -32.80953 -31.65305 -30.95231 -30.06653 -29.91953 -29.57598 -26.52409 -26.43663 -24.89392 -24.46254 -22.99372 -22.73813 -22.32721 -22.06632 -21.21848 -18.87052 -18.56540 -18.02554 -17.67160 -17.21122 -16.70978 -16.59716 -16.57194 -16.26044 -16.13427 -15.56144 -15.34396 -14.99569 -14.92176 -14.72851 -14.43422 -14.24956 -14.22361 -14.16971 -13.77224 -13.61090 -13.46688 -13.26760 -13.21246 -12.98940 -12.97156 -12.88035 -12.69117 -12.38150 -12.25487 -12.17205 -11.83779 -11.73352 -11.68557 -11.53458 -11.48993 -10.94588 -10.88758 -10.75185 -10.68209 -10.12155 -9.92780 -9.60286 -9.49022 -9.18461 -5.52331 -2.25641 -0.69840 0.09984 1.28901 1.40577 1.98716 2.13141 2.49689 2.72386 2.85120 2.85939 3.24077 3.27507 3.37740 3.58481 3.77793 3.81095 3.84720 4.01795 4.02423 4.05510 4.13334 4.23195 4.26570 4.37064 4.44108 4.51197 4.61156 4.62620 4.63997 4.69477 4.73213 4.76622 4.78294 4.82858 4.83432 4.85390 4.88122 5.03935 5.05965 5.06932 5.16084 5.22860 5.25075 5.41038 5.42737 5.44658 5.62594 5.63629 5.86602 6.05018 6.05520 6.41378 6.60695 6.74894 8.80690 Molecular weight = 358.19amu Principal moments of inertia in cm(-1) A = 0.022290 B = 0.001861 C = 0.001764 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1255.873307 B =15041.399060 C =15871.342936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.139 3.861 3 C -0.146 4.146 4 O -0.622 6.622 5 C 0.348 3.652 6 C -0.160 4.160 7 C 0.122 3.878 8 N -0.602 5.602 9 C 0.606 3.394 10 O -0.546 6.546 11 C 0.058 3.942 12 C -0.094 4.094 13 C -0.062 4.062 14 C -0.006 4.006 15 C 0.083 3.917 16 N -0.375 5.375 17 N -0.205 5.205 18 N -0.208 5.208 19 N -0.382 5.382 20 C 0.125 3.875 21 N -0.435 5.435 22 C 0.066 3.934 23 O -0.605 6.605 24 C 0.139 3.861 25 C -0.146 4.146 26 C -0.146 4.146 27 H 0.057 0.943 28 H 0.081 0.919 29 H 0.044 0.956 30 H 0.066 0.934 31 H 0.078 0.922 32 H 0.058 0.942 33 H 0.216 0.784 34 H 0.123 0.877 35 H 0.156 0.844 36 H 0.117 0.883 37 H 0.102 0.898 38 H 0.166 0.834 39 H 0.147 0.853 40 H 0.178 0.822 41 H 0.101 0.899 42 H 0.123 0.877 43 H 0.080 0.920 44 H 0.061 0.939 45 H 0.042 0.958 46 H 0.065 0.935 47 H 0.061 0.939 48 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.660 17.438 -11.966 29.565 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 -0.204 4.204 2 C 0.082 3.918 3 C -0.203 4.203 4 O -0.561 6.561 5 C 0.327 3.673 6 C -0.197 4.197 7 C 0.001 3.999 8 N -0.338 5.338 9 C 0.395 3.605 10 O -0.422 6.422 11 C -0.081 4.081 12 C -0.115 4.115 13 C -0.090 4.090 14 C -0.011 4.011 15 C -0.196 4.196 16 N -0.240 5.240 17 N -0.197 5.197 18 N -0.199 5.199 19 N -0.247 5.247 20 C -0.037 4.037 21 N -0.146 5.146 22 C -0.055 4.055 23 O -0.544 6.544 24 C 0.081 3.919 25 C -0.203 4.203 26 C -0.203 4.203 27 H 0.076 0.924 28 H 0.100 0.900 29 H 0.063 0.937 30 H 0.085 0.915 31 H 0.097 0.903 32 H 0.077 0.923 33 H 0.232 0.768 34 H 0.141 0.859 35 H 0.174 0.826 36 H 0.135 0.865 37 H 0.121 0.879 38 H 0.183 0.817 39 H 0.165 0.835 40 H 0.195 0.805 41 H 0.119 0.881 42 H 0.141 0.859 43 H 0.099 0.901 44 H 0.079 0.921 45 H 0.061 0.939 46 H 0.084 0.916 47 H 0.080 0.920 48 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -19.970 16.867 -11.707 28.642 hybrid contribution -0.802 -0.506 0.678 1.166 sum -20.771 16.361 -11.029 28.649 Atomic orbital electron populations 1.22435 0.94300 1.01517 1.02115 1.23300 0.91719 0.89574 0.87241 1.22480 1.02096 0.93501 1.02255 1.94927 1.74693 1.60123 1.26386 1.34068 0.46051 1.03952 0.83270 1.24078 0.94648 1.01272 0.99675 1.22666 0.94670 1.04839 0.77745 1.48134 1.17323 1.60086 1.08220 1.17374 0.84367 0.77294 0.81505 1.90835 1.58209 1.56763 1.36381 1.20862 0.94639 1.01764 0.90787 1.22048 0.94948 0.95391 0.99073 1.21692 0.93103 0.95596 0.98621 1.18899 0.89179 0.96671 0.96397 1.24243 0.98633 1.08378 0.88308 1.74816 1.00644 1.18744 1.29756 1.77924 1.18414 1.18011 1.05330 1.77939 1.13039 1.21638 1.07294 1.74841 1.03250 1.17310 1.29317 1.22855 0.90861 0.92967 0.96997 1.67736 1.05035 1.12514 1.29327 1.22747 0.87160 0.99172 0.96389 1.94861 1.70421 1.42230 1.46894 1.23260 0.92484 0.90726 0.85417 1.22438 0.98199 1.01277 0.98420 1.22482 0.99633 0.99603 0.98573 0.92415 0.90019 0.93681 0.91528 0.90272 0.92345 0.76762 0.85878 0.82568 0.86529 0.87944 0.81655 0.83526 0.80507 0.88074 0.85931 0.90146 0.92063 0.93871 0.91585 0.91984 0.90450 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 120. 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 -3.10 7.78 71.98 0.56 -2.54 16 2 C 0.14 3.29 1.57 -10.38 -0.02 3.27 16 3 C -0.15 -2.40 7.79 71.98 0.56 -1.84 16 4 O -0.62 -19.19 14.24 -125.77 -1.79 -20.98 16 5 C 0.35 3.16 7.55 31.99 0.24 3.40 16 6 C -0.16 -0.95 6.47 31.78 0.21 -0.74 16 7 C 0.12 1.15 5.39 86.73 0.47 1.62 16 8 N -0.60 -9.11 3.33 -815.00 -2.71 -11.83 16 9 C 0.61 13.63 7.84 86.84 0.68 14.32 16 10 O -0.55 -15.27 16.56 -3.82 -0.06 -15.34 16 11 C 0.06 1.43 6.72 41.88 0.28 1.71 16 12 C -0.09 -2.46 9.62 22.58 0.22 -2.24 16 13 C -0.06 -1.99 9.82 22.65 0.22 -1.77 16 14 C -0.01 -0.22 5.90 -19.87 -0.12 -0.33 16 15 C 0.08 4.16 7.94 137.36 1.09 5.26 16 16 N -0.37 -20.18 12.17 -52.27 -0.64 -20.82 16 17 N -0.21 -12.03 13.45 37.02 0.50 -11.53 16 18 N -0.21 -12.27 13.45 37.02 0.50 -11.78 16 19 N -0.38 -21.06 12.22 -52.27 -0.64 -21.70 16 20 C 0.13 3.78 10.87 85.13 0.93 4.70 16 21 N -0.44 -10.45 6.81 -184.12 -1.25 -11.70 16 22 C 0.07 0.88 6.91 86.85 0.60 1.48 16 23 O -0.61 -17.56 13.65 -125.77 -1.72 -19.27 16 24 C 0.14 3.19 1.56 -10.38 -0.02 3.18 16 25 C -0.15 -3.00 7.78 71.98 0.56 -2.44 16 26 C -0.15 -2.28 7.78 71.98 0.56 -1.72 16 27 H 0.06 1.22 8.14 -2.39 -0.02 1.20 16 28 H 0.08 1.22 7.00 -2.39 -0.02 1.20 16 29 H 0.04 1.10 6.61 -2.39 -0.02 1.08 16 30 H 0.07 0.97 6.62 -2.39 -0.02 0.96 16 31 H 0.08 0.92 7.01 -2.39 -0.02 0.90 16 32 H 0.06 0.99 8.14 -2.38 -0.02 0.97 16 33 H 0.22 -0.03 8.14 -2.39 -0.02 -0.05 16 34 H 0.12 1.25 7.97 -2.39 -0.02 1.23 16 35 H 0.16 0.01 8.14 -2.39 -0.02 -0.01 16 36 H 0.12 0.92 7.42 -2.39 -0.02 0.91 16 37 H 0.10 1.21 7.52 -2.39 -0.02 1.19 16 38 H 0.17 3.76 7.63 -2.91 -0.02 3.74 16 39 H 0.15 4.75 7.95 -2.91 -0.02 4.73 16 40 H 0.18 5.19 7.89 -2.91 -0.02 5.16 16 41 H 0.10 1.71 8.14 -2.39 -0.02 1.69 16 42 H 0.12 1.69 8.04 -2.38 -0.02 1.67 16 43 H 0.08 1.19 6.90 -2.38 -0.02 1.17 16 44 H 0.06 1.21 8.14 -2.39 -0.02 1.19 16 45 H 0.04 1.04 6.72 -2.39 -0.02 1.02 16 46 H 0.07 0.92 6.73 -2.39 -0.02 0.91 16 47 H 0.06 0.96 8.14 -2.39 -0.02 0.94 16 48 H 0.08 0.87 6.91 -2.39 -0.02 0.85 16 Total: -1.00 -85.77 391.07 -1.20 -86.97 By element: Atomic # 1 Polarization: 33.06 SS G_CDS: -0.41 Total: 32.65 kcal Atomic # 6 Polarization: 18.30 SS G_CDS: 7.02 Total: 25.32 kcal Atomic # 7 Polarization: -85.11 SS G_CDS: -4.24 Total: -89.35 kcal Atomic # 8 Polarization: -52.02 SS G_CDS: -3.57 Total: -55.59 kcal Total: -85.77 -1.20 -86.97 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. REAL300019970581.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 221.116 kcal (2) G-P(sol) polarization free energy of solvation -85.772 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 135.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.201 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -86.972 kcal (6) G-S(sol) free energy of system = (1) + (5) 134.144 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.21 seconds