Wall clock time and date at job start Fri Jan 17 2020 01:19:57 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 * 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 O 2 2 C 1.21922 * 1 3 3 O 1.21917 * 120.00262 * 2 1 4 4 C 1.50706 * 119.99559 * 179.97438 * 2 1 3 5 5 C 1.52977 * 109.42826 * 150.00227 * 4 2 1 6 6 C 1.53140 * 109.42722 * 178.23686 * 5 4 2 7 7 C 1.52726 * 109.23234 * 57.84044 * 6 5 4 8 8 C 1.53415 * 113.50374 * 74.64954 * 7 6 5 9 9 C 1.53851 * 86.96875 * 89.41099 * 8 7 6 10 10 N 1.46902 * 113.60133 * 139.71705 * 9 8 7 11 11 H 1.00901 * 109.47186 * 295.00586 * 10 9 8 12 12 H 1.00902 * 109.46701 * 55.00596 * 10 9 8 13 13 C 1.46901 * 109.46784 * 175.00133 * 10 9 8 14 14 C 1.50701 * 109.46921 * 180.02562 * 13 10 9 15 15 C 1.38377 * 119.87614 * 269.72604 * 14 13 10 16 16 C 1.37969 * 120.11982 * 179.76621 * 15 14 13 17 17 C 1.39394 * 119.87751 * 0.52921 * 16 15 14 18 Xx 1.56997 * 120.12060 * 179.70381 * 17 16 15 19 18 O 1.41999 * 119.99973 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00155 * 0.02562 * 18 17 16 21 20 C 1.39390 * 119.75470 * 359.72466 * 17 16 15 22 21 C 1.37972 * 119.88078 * 359.97438 * 21 17 16 23 22 C 1.53388 * 113.55432 * 172.52102 * 7 6 5 24 23 C 1.52732 * 112.92891 * 303.65655 * 7 6 5 25 24 C 1.52960 * 109.43186 * 29.76665 * 4 2 1 26 25 H 1.08994 * 109.42973 * 269.90436 * 4 2 1 27 26 H 1.09005 * 109.47738 * 58.25062 * 5 4 2 28 27 H 1.08997 * 109.47758 * 298.22761 * 5 4 2 29 28 H 1.08993 * 109.51574 * 297.90913 * 6 5 4 30 29 H 1.09001 * 109.55076 * 177.78676 * 6 5 4 31 30 H 1.08996 * 113.63167 * 334.89801 * 8 7 6 32 31 H 1.08994 * 113.63481 * 203.92971 * 8 7 6 33 32 H 1.08997 * 113.60811 * 270.51101 * 9 8 7 34 33 H 1.09002 * 109.47401 * 300.00318 * 13 10 9 35 34 H 1.09001 * 109.46874 * 60.00306 * 13 10 9 36 35 H 1.08002 * 119.93639 * 0.02562 * 15 14 13 37 36 H 1.08004 * 120.06349 * 180.23764 * 16 15 14 38 37 H 0.96705 * 113.99994 * 179.97438 * 19 18 17 39 38 H 0.96699 * 114.00037 * 180.02562 * 20 18 17 40 39 H 1.08006 * 120.05784 * 180.02562 * 21 17 16 41 40 H 1.07997 * 119.93973 * 179.97438 * 22 21 17 42 41 H 1.09003 * 113.63185 * 156.11912 * 23 7 6 43 42 H 1.08993 * 113.63355 * 25.15905 * 23 7 6 44 43 H 1.08994 * 109.50915 * 176.26242 * 24 7 6 45 44 H 1.09001 * 109.51151 * 296.41104 * 24 7 6 46 45 H 1.08995 * 109.48365 * 301.74406 * 25 4 2 47 46 H 1.09000 * 109.47874 * 61.76405 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 3.3091 -1.1216 -0.7208 6 6 4.0938 -2.4361 -0.6818 7 6 3.2592 -3.5396 -1.3287 8 6 3.2006 -3.4451 -2.8588 9 6 4.4637 -4.3231 -2.8799 10 7 4.4551 -5.3407 -3.9394 11 1 3.7134 -6.0021 -3.7645 12 1 4.3049 -4.8952 -4.8322 13 6 5.7449 -6.0436 -3.9537 14 6 5.7363 -7.0870 -5.0410 15 6 5.3069 -8.3721 -4.7598 16 6 5.2924 -9.3300 -5.7526 17 6 5.7218 -9.0043 -7.0381 18 8 6.1526 -9.7572 -9.4790 19 8 5.2690 -11.4098 -7.8861 20 6 6.1582 -7.7096 -7.3144 21 6 6.1627 -6.7579 -6.3155 22 6 4.0206 -4.8591 -1.5074 23 6 1.8887 -3.7091 -0.6762 24 6 1.1426 -2.3722 -0.7151 25 1 2.1554 -1.6179 1.0286 26 1 3.8850 -0.3397 -0.2256 27 1 3.1267 -0.8377 -1.7572 28 1 4.3085 -2.7015 0.3533 29 1 5.0291 -2.3190 -1.2291 30 1 3.3627 -2.4372 -3.2408 31 1 2.3254 -3.9281 -3.2932 32 1 5.3922 -3.7531 -2.8482 33 1 6.5461 -5.3290 -4.1426 34 1 5.9071 -6.5247 -2.9891 35 1 4.9786 -8.6244 -3.7623 36 1 4.9535 -10.3317 -5.5330 37 1 6.1121 -10.4914 -10.1071 38 1 5.3010 -12.0081 -8.6451 39 1 6.4915 -7.4518 -8.3089 40 1 6.5010 -5.7546 -6.5284 41 1 3.3720 -5.7330 -1.5683 42 1 4.8421 -4.9884 -0.8029 43 1 1.3171 -4.4610 -1.2201 44 1 2.0151 -4.0254 0.3593 45 1 0.1795 -2.4789 -0.2160 46 1 0.9839 -2.0746 -1.7516 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018635271.mol2 47 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 01:19:57 Heat of formation + Delta-G solvation = 52.678686 kcal Electronic energy + Delta-G solvation = -26782.084429 eV Core-core repulsion = 22794.750059 eV Total energy + Delta-G solvation = -3987.334370 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.13 seconds Orbital eigenvalues (eV) -42.59138 -41.15609 -40.04443 -38.65303 -35.62931 -35.02507 -33.24140 -32.89958 -32.80092 -32.59166 -31.71276 -29.32544 -27.26945 -26.54085 -24.41412 -24.34669 -23.51584 -22.79665 -22.12202 -19.96016 -19.54057 -19.10235 -18.18837 -17.49585 -16.87420 -16.84334 -16.55401 -16.27669 -16.19879 -15.86582 -15.70899 -15.56672 -15.30307 -14.98356 -14.89839 -14.60504 -14.56890 -14.06372 -13.66406 -13.59043 -13.40987 -13.32114 -13.27914 -12.96050 -12.58641 -12.17161 -12.08244 -11.90169 -11.80797 -11.39455 -11.29373 -11.12716 -10.97015 -10.84013 -10.77589 -10.74251 -10.38903 -10.32005 -10.30662 -9.44451 -6.68948 -2.82777 -0.90458 -0.37766 1.18332 1.93099 2.71013 2.74238 2.85398 3.01259 3.11868 3.17735 3.33713 3.34869 3.57593 3.58357 3.69024 3.87933 4.00134 4.04905 4.19200 4.22780 4.26913 4.38421 4.41786 4.44622 4.48915 4.55501 4.58261 4.60863 4.65307 4.71416 4.75125 4.78482 4.83656 4.93252 4.98037 5.08229 5.10822 5.15037 5.17295 5.22853 5.35130 5.37282 5.41297 5.48010 5.64332 5.67517 6.26426 6.44374 8.03913 8.30344 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.749 6.749 2 C 0.452 3.548 3 O -0.747 6.747 4 C -0.142 4.142 5 C -0.090 4.090 6 C -0.087 4.087 7 C -0.091 4.091 8 C -0.155 4.155 9 C 0.046 3.954 10 N -0.491 5.491 11 H 0.442 0.558 12 H 0.445 0.555 13 C 0.055 3.945 14 C -0.104 4.104 15 C -0.015 4.015 16 C -0.123 4.123 17 C 0.325 3.675 18 O -0.753 6.753 19 O -0.751 6.751 20 C -0.124 4.124 21 C -0.016 4.016 22 C -0.120 4.120 23 C -0.092 4.092 24 C -0.090 4.090 25 H 0.058 0.942 26 H 0.027 0.973 27 H 0.049 0.951 28 H 0.061 0.939 29 H 0.109 0.891 30 H 0.076 0.924 31 H 0.121 0.879 32 H 0.190 0.810 33 H 0.181 0.819 34 H 0.181 0.819 35 H 0.229 0.771 36 H 0.166 0.834 37 H 0.333 0.667 38 H 0.333 0.667 39 H 0.164 0.836 40 H 0.226 0.774 41 H 0.136 0.864 42 H 0.114 0.886 43 H 0.099 0.901 44 H 0.057 0.943 45 H 0.021 0.979 46 H 0.046 0.954 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.514 -23.592 -10.180 32.879 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 O -0.668 6.668 2 C 0.293 3.707 3 O -0.666 6.666 4 C -0.162 4.162 5 C -0.128 4.128 6 C -0.124 4.124 7 C -0.092 4.092 8 C -0.192 4.192 9 C -0.056 4.056 10 N 0.014 4.986 11 H 0.278 0.722 12 H 0.281 0.719 13 C -0.067 4.067 14 C -0.105 4.105 15 C -0.032 4.032 16 C -0.140 4.140 17 C 0.319 3.681 18 O -0.585 6.585 19 O -0.583 6.583 20 C -0.142 4.142 21 C -0.033 4.033 22 C -0.158 4.158 23 C -0.129 4.129 24 C -0.128 4.128 25 H 0.076 0.924 26 H 0.046 0.954 27 H 0.067 0.933 28 H 0.080 0.920 29 H 0.128 0.872 30 H 0.095 0.905 31 H 0.139 0.861 32 H 0.207 0.793 33 H 0.199 0.801 34 H 0.198 0.802 35 H 0.245 0.755 36 H 0.183 0.817 37 H 0.168 0.832 38 H 0.168 0.832 39 H 0.181 0.819 40 H 0.243 0.757 41 H 0.154 0.846 42 H 0.132 0.868 43 H 0.117 0.883 44 H 0.076 0.924 45 H 0.040 0.960 46 H 0.065 0.935 Dipole moment (debyes) X Y Z Total from point charges 20.567 -22.103 -8.866 31.466 hybrid contribution -1.183 -1.327 -2.131 2.776 sum 19.384 -23.431 -10.997 32.336 Atomic orbital electron populations 1.90570 1.20931 1.91935 1.63396 1.19908 0.86249 0.89801 0.74745 1.90563 1.74386 1.38315 1.63361 1.21842 0.98277 0.96115 1.00013 1.21220 0.93617 0.99247 0.98700 1.21418 0.97886 0.91069 1.01995 1.21391 0.94733 0.97201 0.95891 1.23672 0.98083 1.02001 0.95488 1.24765 1.03803 0.90002 0.87079 1.44245 1.17599 1.17475 1.19263 0.72244 0.71906 1.22736 0.86383 0.96057 1.01498 1.20442 0.99866 0.95413 0.94782 1.21985 0.94670 0.88392 0.98125 1.22186 1.00411 1.05592 0.85846 1.29203 1.08228 0.66816 0.63833 1.93348 1.92470 1.33793 1.38895 1.93345 1.92417 1.40004 1.32558 1.22168 1.00322 0.86232 1.05441 1.21958 0.94694 0.98937 0.87736 1.23591 1.01459 0.96315 0.94405 1.21514 0.95626 0.93950 1.01808 1.21211 0.97236 0.95764 0.98604 0.92406 0.95447 0.93251 0.92005 0.87247 0.90500 0.86091 0.79290 0.80138 0.80195 0.75466 0.81720 0.83210 0.83178 0.81868 0.75737 0.84639 0.86780 0.88261 0.92435 0.95995 0.93473 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 O -0.75 -41.64 17.03 19.05 0.32 -41.32 16 2 C 0.45 21.36 7.55 71.24 0.54 21.90 16 3 O -0.75 -41.08 17.03 19.06 0.32 -40.75 16 4 C -0.14 -3.39 2.60 -11.56 -0.03 -3.42 16 5 C -0.09 -1.01 4.75 30.63 0.15 -0.86 16 6 C -0.09 0.92 5.03 30.55 0.15 1.08 16 7 C -0.09 1.96 0.76 -52.09 -0.04 1.92 16 8 C -0.15 4.93 6.59 31.02 0.20 5.14 16 9 C 0.05 -2.27 3.35 45.49 0.15 -2.12 16 10 N -0.49 30.01 1.80 -492.59 -0.89 29.13 16 11 H 0.44 -28.46 8.26 -89.69 -0.74 -29.20 16 12 H 0.45 -28.60 8.69 -89.69 -0.78 -29.38 16 13 C 0.05 -3.33 5.46 85.56 0.47 -2.87 16 14 C -0.10 5.26 5.36 -19.80 -0.11 5.15 16 15 C -0.01 0.64 9.68 22.24 0.22 0.85 16 16 C -0.12 3.22 9.75 22.48 0.22 3.44 16 17 C 0.32 -5.01 9.80 22.83 0.22 -4.79 16 18 O -0.75 -9.52 17.25 -127.47 -2.20 -11.72 16 19 O -0.75 -9.33 17.25 -127.47 -2.20 -11.52 16 20 C -0.12 3.21 9.75 22.48 0.22 3.43 16 21 C -0.02 0.69 9.68 22.24 0.22 0.91 16 22 C -0.12 4.87 6.89 31.01 0.21 5.08 16 23 C -0.09 0.78 5.09 30.55 0.16 0.93 16 24 C -0.09 -1.15 4.75 30.63 0.15 -1.01 16 25 H 0.06 1.39 8.14 -2.39 -0.02 1.37 16 26 H 0.03 0.53 7.79 -2.38 -0.02 0.51 16 27 H 0.05 0.56 7.38 -2.39 -0.02 0.54 16 28 H 0.06 -0.49 8.14 -2.39 -0.02 -0.51 16 29 H 0.11 -2.25 7.31 -2.39 -0.02 -2.27 16 30 H 0.08 -1.87 7.36 -2.39 -0.02 -1.89 16 31 H 0.12 -4.23 8.06 -2.39 -0.02 -4.25 16 32 H 0.19 -9.94 7.51 -2.39 -0.02 -9.96 16 33 H 0.18 -11.68 8.05 -2.39 -0.02 -11.70 16 34 H 0.18 -11.62 8.08 -2.39 -0.02 -11.63 16 35 H 0.23 -12.06 8.06 -2.91 -0.02 -12.08 16 36 H 0.17 -3.41 7.77 -2.91 -0.02 -3.43 16 37 H 0.33 3.64 8.90 -74.05 -0.66 2.98 16 38 H 0.33 3.58 8.90 -74.06 -0.66 2.92 16 39 H 0.16 -3.28 7.77 -2.91 -0.02 -3.30 16 40 H 0.23 -11.69 8.06 -2.91 -0.02 -11.72 16 41 H 0.14 -6.22 7.83 -2.39 -0.02 -6.23 16 42 H 0.11 -4.63 8.09 -2.39 -0.02 -4.65 16 43 H 0.10 -1.60 8.09 -2.39 -0.02 -1.62 16 44 H 0.06 -0.33 8.14 -2.39 -0.02 -0.35 16 45 H 0.02 0.47 7.79 -2.39 -0.02 0.45 16 46 H 0.05 0.61 7.97 -2.39 -0.02 0.59 16 Total: 0.00 -171.46 369.35 -4.77 -176.23 By element: Atomic # 1 Polarization: -131.57 SS G_CDS: -3.23 Total: -134.81 kcal Atomic # 6 Polarization: 31.67 SS G_CDS: 3.09 Total: 34.76 kcal Atomic # 7 Polarization: 30.01 SS G_CDS: -0.89 Total: 29.13 kcal Atomic # 8 Polarization: -101.57 SS G_CDS: -3.75 Total: -105.31 kcal Total: -171.46 -4.77 -176.23 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. REAL300018635271.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 228.911 kcal (2) G-P(sol) polarization free energy of solvation -171.460 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 57.451 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.773 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -176.232 kcal (6) G-S(sol) free energy of system = (1) + (5) 52.679 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds