Wall clock time and date at job start Fri Jan 17 2020 00:20:39 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 1.21924 * 1 3 3 O 1.21927 * 120.00063 * 2 1 4 4 C 1.50702 * 120.00426 * 180.02562 * 2 1 3 5 5 C 1.53005 * 109.46845 * 3.07813 * 4 2 1 6 6 H 1.09000 * 109.47313 * 54.16769 * 5 4 2 7 7 C 1.53003 * 109.46928 * 174.16729 * 5 4 2 8 8 C 1.53001 * 109.46816 * 185.15564 * 7 5 4 9 9 C 1.53002 * 109.46991 * 66.11140 * 8 7 5 10 10 C 1.53002 * 109.46640 * 179.97438 * 9 8 7 11 11 C 1.52995 * 109.47182 * 299.99799 * 10 9 8 12 12 C 1.53002 * 109.47169 * 60.00524 * 11 10 9 13 13 C 1.52995 * 109.46899 * 186.10981 * 8 7 5 14 14 N 1.46900 * 109.47213 * 294.16619 * 5 4 2 15 15 H 1.00904 * 109.46921 * 65.03800 * 14 5 4 16 16 H 1.00891 * 109.47324 * 185.04148 * 14 5 4 17 17 C 1.46899 * 109.47170 * 305.04162 * 14 5 4 18 18 C 1.50703 * 109.47190 * 185.22303 * 17 14 5 19 19 C 1.38366 * 119.87551 * 269.72195 * 18 17 14 20 20 C 1.37978 * 120.11728 * 179.76551 * 19 18 17 21 21 C 1.39396 * 119.87787 * 0.53243 * 20 19 18 22 Xx 1.56991 * 120.12292 * 179.70328 * 21 20 19 23 22 O 1.41998 * 120.00045 * 180.02562 * 22 21 20 24 23 O 1.42006 * 119.99986 * 0.02562 * 22 21 20 25 24 C 1.39392 * 119.75423 * 359.72431 * 21 20 19 26 25 C 1.37974 * 119.87970 * 359.97438 * 25 21 20 27 26 H 1.08995 * 109.46896 * 243.07845 * 4 2 1 28 27 H 1.08994 * 109.47310 * 123.07813 * 4 2 1 29 28 H 1.08997 * 109.46941 * 65.15485 * 7 5 4 30 29 H 1.08996 * 109.47082 * 305.15331 * 7 5 4 31 30 H 1.09002 * 109.46870 * 306.11164 * 8 7 5 32 31 H 1.08993 * 109.47308 * 60.00101 * 9 8 7 33 32 H 1.08997 * 109.46934 * 299.99421 * 9 8 7 34 33 H 1.09001 * 109.47199 * 180.02562 * 10 9 8 35 34 H 1.08995 * 109.47585 * 60.00145 * 10 9 8 36 35 H 1.09009 * 109.47207 * 180.02562 * 11 10 9 37 36 H 1.09002 * 109.47510 * 300.00048 * 11 10 9 38 37 H 1.09005 * 109.46999 * 59.99830 * 12 11 10 39 38 H 1.08999 * 109.47540 * 179.97438 * 12 11 10 40 39 H 1.08993 * 109.47354 * 299.99870 * 13 8 7 41 40 H 1.09005 * 109.47372 * 60.00301 * 13 8 7 42 41 H 1.08997 * 109.47295 * 305.22653 * 17 14 5 43 42 H 1.09007 * 109.47328 * 65.22380 * 17 14 5 44 43 H 1.07992 * 119.94336 * 0.02714 * 19 18 17 45 44 H 1.08000 * 120.06393 * 180.24025 * 20 19 18 46 45 H 0.96708 * 114.00223 * 179.97438 * 23 22 21 47 46 H 0.96704 * 113.99951 * 179.97438 * 24 22 21 48 47 H 1.08004 * 120.05690 * 179.97438 * 25 21 20 49 48 H 1.07999 * 119.93778 * 180.02562 * 26 25 21 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9804 -2.4670 -0.0786 6 1 0.3264 -2.3291 -0.9396 7 6 1.7466 -3.7831 -0.2257 8 6 0.7552 -4.9300 -0.4325 9 6 0.0426 -4.7522 -1.7747 10 6 -0.9483 -5.8994 -1.9818 11 6 -0.1951 -7.2311 -1.9768 12 6 0.5176 -7.4089 -0.6346 13 6 1.5080 -6.2619 -0.4273 14 7 0.1733 -2.5048 1.1483 15 1 -0.3946 -1.6725 1.2030 16 1 -0.4230 -3.3185 1.1337 17 6 1.0612 -2.5693 2.3168 18 6 0.2357 -2.7372 3.5663 19 6 -0.2035 -1.6217 4.2573 20 6 -0.9637 -1.7696 5.3993 21 6 -1.2797 -3.0457 5.8627 22 8 -2.4584 -4.5219 7.6352 23 8 -2.5952 -2.0777 7.8734 24 6 -0.8301 -4.1659 5.1654 25 6 -0.0758 -4.0063 4.0212 26 1 2.5574 -1.3874 0.9156 27 1 2.6402 -1.3389 -0.8616 28 1 2.3309 -3.9661 0.6761 29 1 2.4144 -3.7207 -1.0849 30 1 0.0204 -4.9246 0.3726 31 1 0.7773 -4.7574 -2.5797 32 1 -0.4937 -3.8033 -1.7784 33 1 -1.4558 -5.7731 -2.9382 34 1 -1.6832 -5.8946 -1.1768 35 1 -0.9010 -8.0484 -2.1248 36 1 0.5398 -7.2360 -2.7818 37 1 -0.2173 -7.4041 0.1704 38 1 1.0539 -8.3578 -0.6308 39 1 2.2427 -6.2672 -1.2323 40 1 2.0157 -6.3886 0.5289 41 1 1.7385 -3.4168 2.2121 42 1 1.6399 -1.6480 2.3847 43 1 0.0456 -0.6336 3.8999 44 1 -1.3092 -0.8983 5.9358 45 1 -2.9898 -4.5286 8.4432 46 1 -3.1159 -2.2854 8.6613 47 1 -1.0718 -5.1569 5.5203 48 1 0.2726 -4.8735 3.4801 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018500229.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 00:20:39 Heat of formation + Delta-G solvation = 27.915492 kcal Electronic energy + Delta-G solvation = -28593.876870 eV Core-core repulsion = 24578.157209 eV Total energy + Delta-G solvation = -4015.719661 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -42.67663 -40.79742 -39.51795 -38.80250 -35.05398 -34.68839 -33.23718 -32.97771 -32.77734 -32.61113 -31.60979 -31.47153 -27.85259 -27.38389 -24.44645 -23.84038 -23.17595 -22.94150 -21.42568 -20.72423 -20.07334 -19.39990 -19.15342 -17.47457 -16.96844 -16.85953 -16.46137 -16.26577 -16.10023 -15.85407 -15.74804 -15.65655 -15.33462 -15.23394 -15.04606 -14.94510 -14.83527 -14.61315 -14.08983 -13.64609 -13.45347 -13.39477 -13.23376 -12.94753 -12.80918 -12.66384 -12.28219 -12.01170 -11.89112 -11.75234 -11.40358 -11.29393 -11.24979 -10.94117 -10.92142 -10.81452 -10.75478 -10.45022 -10.31442 -10.29375 -9.63845 -6.67312 -2.92981 -0.96704 -0.45547 1.13255 1.85284 2.58398 2.70747 2.88972 2.99975 3.04641 3.16924 3.27502 3.29459 3.48010 3.68114 3.79748 3.82280 3.92899 3.98806 4.09196 4.18044 4.24201 4.30202 4.32604 4.36315 4.45297 4.50316 4.51104 4.52323 4.61181 4.65005 4.71728 4.72627 4.77070 4.79860 4.83619 4.97081 5.00572 5.02830 5.10818 5.16605 5.28802 5.36376 5.40542 5.41120 5.51636 5.54985 5.69356 6.29217 6.47689 8.04991 8.24107 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.459 3.541 3 O -0.746 6.746 4 C -0.195 4.195 5 C 0.071 3.929 6 H 0.127 0.873 7 C -0.134 4.134 8 C -0.089 4.089 9 C -0.130 4.130 10 C -0.122 4.122 11 C -0.129 4.129 12 C -0.122 4.122 13 C -0.112 4.112 14 N -0.494 5.494 15 H 0.436 0.564 16 H 0.436 0.564 17 C 0.030 3.970 18 C -0.104 4.104 19 C -0.032 4.032 20 C -0.119 4.119 21 C 0.333 3.667 22 O -0.735 6.735 23 O -0.754 6.754 24 C -0.105 4.105 25 C -0.007 4.007 26 H 0.124 0.876 27 H 0.100 0.900 28 H 0.129 0.871 29 H 0.097 0.903 30 H 0.106 0.894 31 H 0.054 0.946 32 H 0.069 0.931 33 H 0.043 0.957 34 H 0.075 0.925 35 H 0.047 0.953 36 H 0.046 0.954 37 H 0.077 0.923 38 H 0.051 0.949 39 H 0.051 0.949 40 H 0.094 0.906 41 H 0.200 0.800 42 H 0.141 0.859 43 H 0.190 0.810 44 H 0.164 0.836 45 H 0.336 0.664 46 H 0.333 0.667 47 H 0.185 0.815 48 H 0.242 0.758 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.285 -16.643 -2.952 17.710 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 -0.639 6.639 2 C 0.299 3.701 3 O -0.663 6.663 4 C -0.234 4.234 5 C -0.032 4.032 6 H 0.144 0.856 7 C -0.171 4.171 8 C -0.107 4.107 9 C -0.167 4.167 10 C -0.160 4.160 11 C -0.167 4.167 12 C -0.159 4.159 13 C -0.150 4.150 14 N 0.005 4.995 15 H 0.275 0.725 16 H 0.273 0.727 17 C -0.091 4.091 18 C -0.105 4.105 19 C -0.049 4.049 20 C -0.136 4.136 21 C 0.327 3.673 22 O -0.567 6.567 23 O -0.586 6.586 24 C -0.122 4.122 25 C -0.023 4.023 26 H 0.142 0.858 27 H 0.119 0.881 28 H 0.147 0.853 29 H 0.116 0.884 30 H 0.124 0.876 31 H 0.072 0.928 32 H 0.088 0.912 33 H 0.062 0.938 34 H 0.094 0.906 35 H 0.066 0.934 36 H 0.065 0.935 37 H 0.096 0.904 38 H 0.070 0.930 39 H 0.070 0.930 40 H 0.113 0.887 41 H 0.217 0.783 42 H 0.159 0.841 43 H 0.207 0.793 44 H 0.181 0.819 45 H 0.171 0.829 46 H 0.168 0.832 47 H 0.202 0.798 48 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges 6.247 -16.086 -4.282 17.780 hybrid contribution -2.124 0.284 2.017 2.942 sum 4.123 -15.802 -2.265 16.488 Atomic orbital electron populations 1.90542 1.18847 1.90928 1.63622 1.19500 0.86429 0.88827 0.75338 1.90789 1.74730 1.38498 1.62306 1.22912 0.99707 0.93655 1.07094 1.22782 0.95656 0.97856 0.86932 0.85565 1.22379 0.98501 0.88611 1.07617 1.21342 0.97251 0.94246 0.97857 1.21790 0.98450 0.98135 0.98341 1.21536 0.98176 0.94595 1.01679 1.21595 0.99156 0.97404 0.98532 1.21542 0.98865 0.98717 0.96792 1.21558 0.97317 0.92754 1.03323 1.44372 1.18569 1.22891 1.13646 0.72514 0.72725 1.22834 0.93496 1.13626 0.79171 1.20213 0.99303 0.93028 0.97940 1.21647 0.91884 1.02989 0.88420 1.21883 0.98816 0.96306 0.96638 1.29073 0.85872 0.95695 0.56697 1.93358 1.76839 1.40104 1.46422 1.93397 1.77059 1.40835 1.47269 1.22193 0.96907 1.00179 0.92946 1.21944 0.91311 0.99783 0.89306 0.85818 0.88133 0.85300 0.88436 0.87584 0.92754 0.91204 0.93824 0.90586 0.93397 0.93494 0.90392 0.92987 0.92989 0.88703 0.78344 0.84100 0.79291 0.81903 0.82896 0.83224 0.79822 0.74141 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 -0.72 -11.72 14.96 19.04 0.28 -11.44 16 2 C 0.46 6.70 7.90 71.24 0.56 7.26 16 3 O -0.75 -23.43 18.00 19.03 0.34 -23.09 16 4 C -0.19 1.58 4.89 29.85 0.15 1.73 16 5 C 0.07 -1.58 1.98 44.92 0.09 -1.49 16 6 H 0.13 -2.20 6.21 -2.39 -0.01 -2.21 16 7 C -0.13 3.79 4.03 30.60 0.12 3.92 16 8 C -0.09 2.40 2.07 -10.79 -0.02 2.37 16 9 C -0.13 2.37 4.99 30.60 0.15 2.52 16 10 C -0.12 1.72 5.92 30.59 0.18 1.90 16 11 C -0.13 1.55 5.92 30.59 0.18 1.73 16 12 C -0.12 2.09 5.92 30.58 0.18 2.27 16 13 C -0.11 2.55 5.20 30.58 0.16 2.71 16 14 N -0.49 15.02 1.72 -495.55 -0.85 14.16 16 15 H 0.44 -10.04 6.48 -89.69 -0.58 -10.62 16 16 H 0.44 -17.24 6.61 -89.70 -0.59 -17.83 16 17 C 0.03 -1.03 4.67 85.56 0.40 -0.63 16 18 C -0.10 3.15 5.35 -19.80 -0.11 3.05 16 19 C -0.03 0.68 9.68 22.24 0.22 0.89 16 20 C -0.12 1.30 9.75 22.49 0.22 1.52 16 21 C 0.33 -1.92 9.80 22.83 0.22 -1.69 16 22 O -0.74 -12.00 17.25 -127.47 -2.20 -14.20 16 23 O -0.75 -14.71 17.25 -127.47 -2.20 -16.91 16 24 C -0.11 1.88 9.75 22.49 0.22 2.10 16 25 C -0.01 0.21 9.68 22.24 0.22 0.42 16 26 H 0.12 -1.94 6.00 -2.39 -0.01 -1.96 16 27 H 0.10 -0.56 8.14 -2.39 -0.02 -0.58 16 28 H 0.13 -4.69 6.08 -2.39 -0.01 -4.70 16 29 H 0.10 -2.31 8.14 -2.39 -0.02 -2.33 16 30 H 0.11 -3.76 6.38 -2.39 -0.02 -3.78 16 31 H 0.05 -0.76 8.14 -2.39 -0.02 -0.78 16 32 H 0.07 -1.29 6.50 -2.39 -0.02 -1.31 16 33 H 0.04 -0.41 8.14 -2.39 -0.02 -0.43 16 34 H 0.08 -1.28 8.14 -2.39 -0.02 -1.30 16 35 H 0.05 -0.44 8.14 -2.38 -0.02 -0.46 16 36 H 0.05 -0.42 8.14 -2.39 -0.02 -0.43 16 37 H 0.08 -1.56 8.14 -2.38 -0.02 -1.58 16 38 H 0.05 -0.73 8.14 -2.39 -0.02 -0.74 16 39 H 0.05 -0.93 8.14 -2.39 -0.02 -0.95 16 40 H 0.09 -2.61 8.14 -2.38 -0.02 -2.63 16 41 H 0.20 -8.71 5.90 -2.39 -0.01 -8.72 16 42 H 0.14 -4.17 6.21 -2.38 -0.01 -4.19 16 43 H 0.19 -4.24 8.06 -2.91 -0.02 -4.26 16 44 H 0.16 -0.92 7.77 -2.91 -0.02 -0.95 16 45 H 0.34 4.72 8.90 -74.05 -0.66 4.06 16 46 H 0.33 5.49 8.90 -74.05 -0.66 4.83 16 47 H 0.18 -2.97 7.77 -2.91 -0.02 -2.99 16 48 H 0.24 -10.50 8.06 -2.91 -0.02 -10.52 16 Total: 0.00 -93.85 372.08 -4.39 -98.24 By element: Atomic # 1 Polarization: -74.45 SS G_CDS: -2.90 Total: -77.35 kcal Atomic # 6 Polarization: 27.45 SS G_CDS: 3.14 Total: 30.59 kcal Atomic # 7 Polarization: 15.02 SS G_CDS: -0.85 Total: 14.16 kcal Atomic # 8 Polarization: -61.86 SS G_CDS: -3.77 Total: -65.63 kcal Total: -93.85 -4.39 -98.24 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. REAL300018500229.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 126.151 kcal (2) G-P(sol) polarization free energy of solvation -93.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.386 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.236 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.915 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds