Wall clock time and date at job start Mon Jan 13 2020 22:33:02 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 O 2 2 C 1.22599 * 1 3 3 O 1.22596 * 119.99951 * 2 1 4 4 C 1.40891 * 119.99536 * 180.02562 * 2 1 3 5 5 C 1.35931 * 120.00641 * 359.97438 * 4 2 1 6 6 C 1.41495 * 120.00287 * 180.02562 * 5 4 2 7 7 C 1.36629 * 125.69731 * 180.02562 * 6 5 4 8 8 C 1.41583 * 106.59071 * 179.80058 * 7 6 5 9 9 C 1.47514 * 126.74848 * 180.22079 * 8 7 6 10 10 O 1.21596 * 119.99469 * 136.61569 * 9 8 7 11 11 N 1.34770 * 120.00470 * 316.61263 * 9 8 7 12 12 C 1.46893 * 120.46851 * 3.42596 * 11 9 8 13 13 C 1.52881 * 109.00526 * 235.45142 * 12 11 9 14 14 C 1.52766 * 109.15941 * 307.68327 * 13 12 11 15 15 C 1.53395 * 113.52595 * 188.80425 * 14 13 12 16 16 C 1.53852 * 86.97727 * 89.34073 * 15 14 13 17 17 C 1.53003 * 113.60572 * 139.72375 * 16 15 14 18 Xx 1.57002 * 109.47039 * 87.43346 * 17 16 15 19 18 O 1.41999 * 120.00028 * 0.02562 * 18 17 16 20 19 O 1.41997 * 119.99711 * 180.02562 * 18 17 16 21 20 C 1.53420 * 113.48196 * 286.64328 * 14 13 12 22 21 C 1.52757 * 113.00297 * 57.66217 * 14 13 12 23 22 C 1.46875 * 120.47572 * 183.70233 * 11 9 8 24 23 C 1.37923 * 106.49795 * 0.35409 * 8 7 6 25 24 O 1.33560 * 108.41999 * 359.64067 * 24 8 7 26 25 H 1.08003 * 119.99294 * 179.97438 * 4 2 1 27 26 H 1.08003 * 120.00066 * 0.02562 * 5 4 2 28 27 H 1.07998 * 126.70200 * 0.05822 * 7 6 5 29 28 H 1.08994 * 109.58344 * 355.27382 * 12 11 9 30 29 H 1.08998 * 109.58510 * 115.70262 * 12 11 9 31 30 H 1.09005 * 109.60131 * 187.72313 * 13 12 11 32 31 H 1.08995 * 109.40455 * 67.52952 * 13 12 11 33 32 H 1.09000 * 113.63076 * 203.86139 * 15 14 13 34 33 H 1.09002 * 113.63453 * 334.81923 * 15 14 13 35 34 H 1.09002 * 113.59959 * 270.59016 * 16 15 14 36 35 H 1.09001 * 109.47038 * 207.43585 * 17 16 15 37 36 H 1.09001 * 109.46664 * 327.43639 * 17 16 15 38 37 H 0.96702 * 113.99513 * 180.02562 * 19 18 17 39 38 H 0.96700 * 114.00255 * 179.97438 * 20 18 17 40 39 H 1.09001 * 113.63170 * 25.15190 * 21 14 13 41 40 H 1.09007 * 113.62934 * 156.09808 * 21 14 13 42 41 H 1.08999 * 109.53632 * 182.32459 * 22 14 13 43 42 H 1.09005 * 109.53257 * 62.10192 * 22 14 13 44 43 H 1.08998 * 109.59062 * 244.29440 * 23 11 9 45 44 H 1.09002 * 109.58804 * 4.57640 * 23 11 9 46 45 H 1.08002 * 125.78535 * 179.90700 * 24 8 7 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 1.2260 0.0000 0.0000 3 8 1.8390 1.0617 0.0000 4 6 1.9303 -1.2202 -0.0005 5 6 1.2507 -2.3974 -0.0005 6 6 1.9582 -3.6228 -0.0005 7 6 1.3959 -4.8680 -0.0010 8 6 2.4661 -5.7949 -0.0056 9 6 2.3594 -7.2662 -0.0123 10 8 3.0787 -7.9245 -0.7388 11 7 1.4650 -7.8807 0.7869 12 6 0.5400 -7.0935 1.6130 13 6 0.6920 -7.5186 3.0736 14 6 0.5524 -9.0367 3.1711 15 6 0.4746 -9.5531 4.6135 16 6 -1.0496 -9.3706 4.5103 17 6 -1.8475 -10.5003 5.1645 18 8 -1.5385 -8.9774 7.2372 19 8 -2.7794 -11.0833 7.5102 20 6 -0.8885 -9.5311 2.9888 21 6 1.5665 -9.7861 2.3089 22 6 1.4053 -9.3469 0.8488 23 6 3.6279 -5.0517 0.0006 24 8 3.3006 -3.7568 0.0004 25 1 3.0104 -1.2202 -0.0010 26 1 0.1707 -2.3975 -0.0005 27 1 0.3411 -5.0999 -0.0024 28 1 0.7752 -6.0337 1.5160 29 1 -0.4845 -7.2740 1.2874 30 1 -0.0817 -7.0421 3.6756 31 1 1.6748 -7.2189 3.4375 32 1 0.7838 -10.5926 4.7227 33 1 0.9456 -8.8914 5.3405 34 1 -1.3918 -8.3803 4.8109 35 1 -2.8159 -10.5932 4.6727 36 1 -1.2987 -11.4369 5.0661 37 1 -1.7206 -8.8660 8.1803 38 1 -2.8594 -10.7988 8.4309 39 1 -1.5134 -8.8517 2.4091 40 1 -0.9561 -10.5645 2.6488 41 1 1.3905 -10.8588 2.3884 42 1 2.5759 -9.5551 2.6496 43 1 0.4432 -9.6899 0.4682 44 1 2.2087 -9.7712 0.2465 45 1 4.6321 -5.4494 0.0008 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850817.mol2 46 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 22:33:02 Heat of formation + Delta-G solvation = -68.970145 kcal Electronic energy + Delta-G solvation = -30717.176044 eV Core-core repulsion = 26128.169419 eV Total energy + Delta-G solvation = -4589.006625 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 2.11 seconds Orbital eigenvalues (eV) -43.84726 -41.93337 -40.33013 -39.87768 -37.18579 -35.40681 -34.77589 -34.44616 -32.87870 -32.56902 -32.17796 -32.12174 -30.08694 -28.83293 -26.96394 -25.70601 -25.22197 -24.45836 -23.45873 -22.37062 -21.37714 -20.45984 -19.73150 -18.83926 -18.32019 -17.83159 -17.29448 -16.95887 -16.87417 -16.71306 -16.17953 -16.08908 -15.76154 -15.66442 -15.52365 -15.35843 -15.04558 -14.87705 -14.76152 -14.54828 -14.30812 -14.20496 -13.78933 -13.58592 -13.45874 -13.16267 -12.99397 -12.92689 -12.43451 -12.29111 -12.18912 -11.73316 -11.49345 -11.35545 -11.24614 -11.05992 -10.94406 -10.82057 -10.72180 -10.49052 -10.35682 -9.95542 -9.91257 -9.66442 -9.00057 -6.32176 -1.83267 -0.39812 0.53977 1.57069 1.72872 1.85900 2.10325 2.86744 3.12242 3.20114 3.34296 3.42690 3.46738 3.52865 3.68201 3.73656 3.79697 3.84774 3.97846 4.08599 4.15334 4.23532 4.24720 4.39313 4.45760 4.49326 4.56565 4.63357 4.64728 4.67165 4.78085 4.85242 4.90406 4.95310 4.98146 5.00960 5.06372 5.12454 5.12594 5.26412 5.35667 5.38786 5.44190 5.58644 5.92556 6.25519 6.59321 6.78464 7.03825 7.81800 8.15249 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.011575 B = 0.002699 C = 0.002284 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2418.383675 B =10371.522368 C =12256.361838 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.487 3.513 3 O -0.745 6.745 4 C -0.211 4.211 5 C -0.029 4.029 6 C -0.004 4.004 7 C -0.131 4.131 8 C -0.245 4.245 9 C 0.594 3.406 10 O -0.576 6.576 11 N -0.595 5.595 12 C 0.090 3.910 13 C -0.115 4.115 14 C -0.075 4.075 15 C -0.126 4.126 16 C -0.172 4.172 17 C 0.399 3.601 18 O -0.748 6.748 19 O -0.804 6.804 20 C -0.075 4.075 21 C -0.109 4.109 22 C 0.107 3.893 23 C 0.046 3.954 24 O -0.172 6.172 25 H 0.113 0.887 26 H 0.158 0.842 27 H 0.190 0.810 28 H 0.089 0.911 29 H 0.102 0.898 30 H 0.086 0.914 31 H 0.054 0.946 32 H 0.117 0.883 33 H 0.054 0.946 34 H 0.123 0.877 35 H 0.182 0.818 36 H 0.182 0.818 37 H 0.324 0.676 38 H 0.322 0.678 39 H 0.111 0.889 40 H 0.142 0.858 41 H 0.115 0.885 42 H 0.053 0.947 43 H 0.099 0.901 44 H 0.076 0.924 45 H 0.244 0.756 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.931 -36.292 3.535 36.515 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 -0.646 6.646 2 C 0.330 3.670 3 O -0.665 6.665 4 C -0.231 4.231 5 C -0.048 4.048 6 C -0.052 4.052 7 C -0.150 4.150 8 C -0.250 4.250 9 C 0.383 3.617 10 O -0.457 6.457 11 N -0.326 5.326 12 C -0.032 4.032 13 C -0.153 4.153 14 C -0.075 4.075 15 C -0.164 4.164 16 C -0.189 4.189 17 C 0.361 3.639 18 O -0.580 6.580 19 O -0.635 6.635 20 C -0.111 4.111 21 C -0.147 4.147 22 C -0.015 4.015 23 C -0.026 4.026 24 O -0.066 6.066 25 H 0.131 0.869 26 H 0.175 0.825 27 H 0.207 0.793 28 H 0.107 0.893 29 H 0.120 0.880 30 H 0.105 0.895 31 H 0.073 0.927 32 H 0.136 0.864 33 H 0.073 0.927 34 H 0.140 0.860 35 H 0.200 0.800 36 H 0.200 0.800 37 H 0.157 0.843 38 H 0.155 0.845 39 H 0.129 0.871 40 H 0.160 0.840 41 H 0.133 0.867 42 H 0.072 0.928 43 H 0.117 0.883 44 H 0.094 0.906 45 H 0.260 0.740 Dipole moment (debyes) X Y Z Total from point charges -1.375 -36.372 1.625 36.434 hybrid contribution 0.179 1.207 2.079 2.411 sum -1.195 -35.165 3.704 35.380 Atomic orbital electron populations 1.90719 1.19065 1.92069 1.62774 1.16295 0.86347 0.87975 0.76366 1.90743 1.74425 1.38126 1.63250 1.23576 1.00671 0.96058 1.02800 1.20762 0.99729 0.87885 0.96375 1.19530 0.79961 0.95435 1.10289 1.22236 1.01085 0.88792 1.02878 1.20520 0.94151 0.94495 1.15813 1.17330 0.79518 0.85417 0.79411 1.90771 1.45753 1.66879 1.42312 1.47950 1.34851 1.07990 1.41809 1.22215 0.94103 0.96874 0.90026 1.21647 1.02850 0.94889 0.95882 1.21401 0.95796 0.94612 0.95723 1.23283 0.93476 1.03613 0.95991 1.24076 0.97247 1.01616 0.95996 1.33021 1.06527 0.98931 0.25420 1.93404 1.83556 1.55272 1.25767 1.93354 1.85858 1.56772 1.27538 1.23418 0.95371 1.06465 0.85874 1.21854 0.98653 1.01506 0.92657 1.21842 1.04016 0.77675 0.97923 1.25428 1.00943 0.78578 0.97613 1.84051 1.24428 1.28404 1.69730 0.86863 0.82510 0.79325 0.89270 0.87985 0.89540 0.92723 0.86441 0.92740 0.85964 0.80034 0.80032 0.84271 0.84488 0.87097 0.83965 0.86694 0.92780 0.88331 0.90598 0.73994 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.73 -52.37 17.00 16.75 0.28 -52.09 16 2 C 0.49 33.43 7.79 68.47 0.53 33.96 16 3 O -0.75 -56.77 17.99 16.76 0.30 -56.47 16 4 C -0.21 -11.20 9.49 22.38 0.21 -10.99 16 5 C -0.03 -1.22 9.37 22.54 0.21 -1.01 16 6 C 0.00 -0.13 6.77 22.70 0.15 0.02 16 7 C -0.13 -3.15 8.36 22.72 0.19 -2.96 16 8 C -0.25 -5.68 5.35 -20.08 -0.11 -5.79 16 9 C 0.59 12.81 7.60 86.69 0.66 13.47 16 10 O -0.58 -16.17 16.50 -4.02 -0.07 -16.23 16 11 N -0.59 -7.74 2.95 -823.27 -2.43 -10.17 16 12 C 0.09 0.83 5.63 86.26 0.49 1.31 16 13 C -0.11 -0.87 5.18 30.48 0.16 -0.71 16 14 C -0.08 -0.09 0.76 -52.07 -0.04 -0.13 16 15 C -0.13 -0.33 6.78 31.01 0.21 -0.12 16 16 C -0.17 0.01 2.96 -10.22 -0.03 -0.02 16 17 C 0.40 -0.39 9.53 71.98 0.69 0.29 16 18 O -0.75 -21.18 16.53 -127.47 -2.11 -23.29 16 19 O -0.80 -24.26 17.78 -127.47 -2.27 -26.53 16 20 C -0.07 0.48 6.41 31.02 0.20 0.68 16 21 C -0.11 -0.24 5.25 30.62 0.16 -0.08 16 22 C 0.11 0.75 6.29 86.41 0.54 1.29 16 23 C 0.05 1.09 12.13 67.75 0.82 1.91 16 24 O -0.17 -5.39 10.10 -1.61 -0.02 -5.40 16 25 H 0.11 5.67 7.70 -2.91 -0.02 5.65 16 26 H 0.16 6.44 7.45 -2.91 -0.02 6.42 16 27 H 0.19 3.30 7.18 -2.91 -0.02 3.27 16 28 H 0.09 1.21 4.06 -2.39 -0.01 1.20 16 29 H 0.10 0.39 7.41 -2.39 -0.02 0.38 16 30 H 0.09 0.64 7.30 -2.38 -0.02 0.62 16 31 H 0.05 0.68 8.14 -2.39 -0.02 0.66 16 32 H 0.12 -0.26 7.85 -2.39 -0.02 -0.28 16 33 H 0.05 0.57 8.09 -2.39 -0.02 0.55 16 34 H 0.12 0.80 7.19 -2.39 -0.02 0.78 16 35 H 0.18 -1.76 8.14 -2.39 -0.02 -1.78 16 36 H 0.18 -1.80 7.84 -2.39 -0.02 -1.82 16 37 H 0.32 9.00 8.90 -74.06 -0.66 8.34 16 38 H 0.32 9.31 8.90 -74.06 -0.66 8.65 16 39 H 0.11 -0.79 7.33 -2.39 -0.02 -0.81 16 40 H 0.14 -2.00 8.03 -2.38 -0.02 -2.02 16 41 H 0.11 -0.49 8.12 -2.39 -0.02 -0.50 16 42 H 0.05 0.40 8.14 -2.38 -0.02 0.38 16 43 H 0.10 0.16 8.05 -2.39 -0.02 0.14 16 44 H 0.08 0.91 6.99 -2.39 -0.02 0.90 16 45 H 0.24 3.93 8.06 -2.91 -0.02 3.91 16 Total: -1.00 -121.46 375.41 -2.93 -124.38 By element: Atomic # 1 Polarization: 36.33 SS G_CDS: -1.68 Total: 34.65 kcal Atomic # 6 Polarization: 26.09 SS G_CDS: 5.05 Total: 31.14 kcal Atomic # 7 Polarization: -7.74 SS G_CDS: -2.43 Total: -10.17 kcal Atomic # 8 Polarization: -176.14 SS G_CDS: -3.87 Total: -180.01 kcal Total: -121.46 -2.93 -124.38 kcal The number of atoms in the molecule is 45 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. REAL300009850817.mol2 46 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 55.413 kcal (2) G-P(sol) polarization free energy of solvation -121.457 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -66.044 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.927 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.383 kcal (6) G-S(sol) free energy of system = (1) + (5) -68.970 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds