Wall clock time and date at job start Fri Jan 17 2020 01:29:36 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 1.21917 * 120.00005 * 2 1 4 4 C 1.50696 * 119.99723 * 179.97438 * 2 1 3 5 5 C 1.56167 * 116.61706 * 61.01867 * 4 2 1 6 6 C 1.54710 * 103.85095 * 163.68980 * 5 4 2 7 7 C 1.55925 * 104.50642 * 358.54442 * 6 5 4 8 8 C 1.52993 * 115.65168 * 199.51181 * 7 6 5 9 9 N 1.46905 * 109.46856 * 303.98762 * 8 7 6 10 10 H 1.00904 * 109.46595 * 299.99527 * 9 8 7 11 11 H 1.00894 * 109.47240 * 59.99660 * 9 8 7 12 12 C 1.46897 * 109.47064 * 179.97438 * 9 8 7 13 13 C 1.50700 * 109.47358 * 179.97438 * 12 9 8 14 14 C 1.38370 * 119.87976 * 269.72677 * 13 12 9 15 15 C 1.37969 * 120.12502 * 179.76078 * 14 13 12 16 16 C 1.39400 * 119.87605 * 0.53100 * 15 14 13 17 Xx 1.56997 * 120.12306 * 179.70144 * 16 15 14 18 17 O 1.41990 * 119.99906 * 180.02562 * 17 16 15 19 18 O 1.42005 * 119.99948 * 0.02562 * 17 16 15 20 19 C 1.39385 * 119.75337 * 359.72275 * 16 15 14 21 20 C 1.37980 * 119.88095 * 0.02562 * 20 16 15 22 21 C 1.57058 * 100.74034 * 326.15612 * 7 6 5 23 22 O 1.48978 * 103.84265 * 70.61105 * 7 6 5 24 23 C 1.44031 * 107.65317 * 290.10228 * 23 7 6 25 24 H 1.08996 * 110.55385 * 45.09420 * 5 4 2 26 25 H 1.09002 * 110.67221 * 282.33807 * 5 4 2 27 26 H 1.09002 * 110.45157 * 117.33766 * 6 5 4 28 27 H 1.08996 * 110.44732 * 239.75379 * 6 5 4 29 28 H 1.08999 * 109.47382 * 63.98257 * 8 7 6 30 29 H 1.08999 * 109.47608 * 183.98543 * 8 7 6 31 30 H 1.08999 * 109.47343 * 299.99599 * 12 9 8 32 31 H 1.08999 * 109.47438 * 59.99757 * 12 9 8 33 32 H 1.08000 * 119.93694 * 0.02562 * 14 13 12 34 33 H 1.07997 * 120.06792 * 180.23545 * 15 14 13 35 34 H 0.96701 * 114.00389 * 179.97438 * 18 17 16 36 35 H 0.96693 * 113.99828 * 180.02562 * 19 17 16 37 36 H 1.07998 * 120.06388 * 180.02562 * 20 16 15 38 37 H 1.07995 * 119.93760 * 180.02562 * 21 20 16 39 38 H 1.09000 * 112.20136 * 298.30241 * 22 7 6 40 39 H 1.08998 * 112.29946 * 171.13180 * 22 7 6 41 40 H 1.08996 * 110.23506 * 240.07099 * 24 23 7 42 41 H 1.08998 * 110.30830 * 118.13500 * 24 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.7366 -2.2498 -1.2203 6 6 2.9156 -3.2490 -1.1489 7 6 3.7528 -2.7780 0.0793 8 6 5.1998 -3.2729 0.1236 9 7 5.2176 -4.7404 0.0571 10 1 4.7086 -5.1187 0.8419 11 1 4.7846 -5.0434 -0.8023 12 6 6.6070 -5.2156 0.0990 13 6 6.6253 -6.7209 0.0314 14 6 6.5847 -7.4639 1.1980 15 6 6.5963 -8.8424 1.1418 16 6 6.6602 -9.4865 -0.0928 17 8 6.7464 -11.7082 -1.4220 18 8 6.6337 -11.8198 1.0323 19 6 6.7062 -8.7331 -1.2645 20 6 6.6888 -7.3551 -1.1968 21 6 3.5431 -1.2236 -0.0021 22 8 2.8962 -3.1237 1.2482 23 6 1.7603 -2.2383 1.2342 24 1 1.7689 -1.6858 -2.1525 25 1 0.7853 -2.7731 -1.1237 26 1 2.5468 -4.2627 -0.9923 27 1 3.5132 -3.1984 -2.0590 28 1 5.7497 -2.8642 -0.7241 29 1 5.6676 -2.9456 1.0521 30 1 7.1565 -4.8068 -0.7490 31 1 7.0752 -4.8882 1.0272 32 1 6.5396 -6.9638 2.1542 33 1 6.5608 -9.4214 2.0528 34 1 6.7548 -12.6734 -1.3643 35 1 6.6513 -12.7758 0.8884 36 1 6.7553 -9.2269 -2.2237 37 1 6.7240 -6.7704 -2.1042 38 1 3.9337 -0.8034 -0.9289 39 1 3.9318 -0.7073 0.8756 40 1 1.7296 -1.6499 2.1512 41 1 0.8379 -2.8080 1.1215 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018692300.mol2 42 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 01:29:36 Heat of formation + Delta-G solvation = 22.900482 kcal Electronic energy + Delta-G solvation = -25421.690776 eV Core-core repulsion = 21425.458172 eV Total energy + Delta-G solvation = -3996.232604 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -42.34107 -41.43322 -39.83745 -38.99567 -35.05096 -34.70995 -33.69441 -33.17245 -32.89481 -32.58904 -31.35564 -29.81233 -27.43471 -26.08138 -25.13133 -24.39403 -23.25168 -22.67715 -21.16284 -19.77896 -19.48089 -18.37402 -17.49250 -17.33883 -17.04867 -16.83898 -16.45191 -16.20103 -16.14218 -15.75040 -15.65053 -15.39950 -15.29920 -15.17930 -14.97837 -14.58463 -14.23134 -13.83616 -13.67670 -13.58726 -13.27454 -13.26255 -12.87681 -12.57488 -12.26730 -12.15986 -11.95304 -11.39103 -11.28948 -11.27313 -10.85480 -10.73599 -10.57385 -10.46438 -10.38862 -10.30209 -9.68301 -6.68479 -2.82819 -0.91003 -0.37108 1.05993 1.91676 2.17554 2.70288 2.73296 2.74768 3.04191 3.12531 3.17963 3.29725 3.33971 3.37901 3.58889 3.65397 3.82714 3.94128 4.06406 4.15126 4.24008 4.25235 4.28538 4.38846 4.41934 4.50373 4.53670 4.59568 4.61141 4.65173 4.73154 4.75083 4.84729 4.90461 4.90988 4.93446 5.07353 5.11283 5.12626 5.24829 5.49606 6.27070 6.45027 7.97204 8.23576 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.745 6.745 2 C 0.486 3.514 3 O -0.734 6.734 4 C -0.183 4.183 5 C -0.114 4.114 6 C -0.134 4.134 7 C 0.070 3.930 8 C 0.062 3.938 9 N -0.506 5.506 10 H 0.443 0.557 11 H 0.442 0.558 12 C 0.057 3.943 13 C -0.108 4.108 14 C -0.017 4.017 15 C -0.125 4.125 16 C 0.326 3.674 17 O -0.750 6.750 18 O -0.754 6.754 19 C -0.123 4.123 20 C -0.012 4.012 21 C -0.111 4.111 22 O -0.369 6.369 23 C 0.091 3.909 24 H 0.046 0.954 25 H 0.048 0.952 26 H 0.114 0.886 27 H 0.133 0.867 28 H 0.198 0.802 29 H 0.170 0.830 30 H 0.194 0.806 31 H 0.184 0.816 32 H 0.224 0.776 33 H 0.163 0.837 34 H 0.334 0.666 35 H 0.333 0.667 36 H 0.167 0.833 37 H 0.233 0.767 38 H 0.095 0.905 39 H 0.068 0.932 40 H 0.040 0.960 41 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.965 -14.013 -1.523 28.669 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 -0.664 6.664 2 C 0.325 3.675 3 O -0.652 6.652 4 C -0.185 4.185 5 C -0.152 4.152 6 C -0.171 4.171 7 C 0.031 3.969 8 C -0.061 4.061 9 N 0.001 4.999 10 H 0.277 0.723 11 H 0.277 0.723 12 C -0.064 4.064 13 C -0.109 4.109 14 C -0.034 4.034 15 C -0.143 4.143 16 C 0.320 3.680 17 O -0.582 6.582 18 O -0.586 6.586 19 C -0.140 4.140 20 C -0.029 4.029 21 C -0.150 4.150 22 O -0.289 6.289 23 C 0.013 3.987 24 H 0.065 0.935 25 H 0.067 0.933 26 H 0.132 0.868 27 H 0.151 0.849 28 H 0.215 0.785 29 H 0.188 0.812 30 H 0.212 0.788 31 H 0.201 0.799 32 H 0.241 0.759 33 H 0.181 0.819 34 H 0.168 0.832 35 H 0.168 0.832 36 H 0.184 0.816 37 H 0.249 0.751 38 H 0.113 0.887 39 H 0.087 0.913 40 H 0.059 0.941 41 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 25.041 -12.107 -1.278 27.843 hybrid contribution -1.656 -2.849 -0.033 3.296 sum 23.384 -14.956 -1.311 27.789 Atomic orbital electron populations 1.90635 1.20860 1.91653 1.63245 1.18720 0.85703 0.88104 0.74953 1.90607 1.74338 1.37268 1.62973 1.24524 0.99088 0.96249 0.98676 1.22551 1.00626 0.96512 0.95561 1.23335 0.95384 0.99160 0.99174 1.25023 0.92303 0.93203 0.86327 1.23355 0.91030 0.76871 1.14796 1.44104 1.17599 1.14873 1.23321 0.72255 0.72273 1.22844 0.80619 0.86776 1.16136 1.20444 1.01283 0.97271 0.91883 1.21966 0.93500 0.84707 1.03246 1.22149 1.00902 0.94424 0.96808 1.29213 1.09720 0.31966 0.97079 1.93347 1.99855 1.23288 1.41703 1.93352 1.99844 1.23830 1.41533 1.22202 1.00719 0.92538 0.98570 1.22025 0.93196 0.85595 1.02132 1.23761 0.91749 0.95919 1.03542 1.89304 1.34694 1.56113 1.48827 1.22853 0.89336 0.90517 0.95951 0.93528 0.93267 0.86770 0.84881 0.78467 0.81201 0.78844 0.79898 0.75944 0.81936 0.83168 0.83235 0.81575 0.75081 0.88687 0.91286 0.94121 0.91647 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 -38.02 18.00 19.04 0.34 -37.67 16 2 C 0.49 19.76 7.51 71.23 0.54 20.30 16 3 O -0.73 -35.25 17.46 19.06 0.33 -34.92 16 4 C -0.18 -2.83 1.43 -49.24 -0.07 -2.90 16 5 C -0.11 -0.51 5.93 32.28 0.19 -0.32 16 6 C -0.13 2.75 5.14 32.19 0.17 2.91 16 7 C 0.07 -1.63 1.61 -8.36 -0.01 -1.64 16 8 C 0.06 -2.91 5.51 86.30 0.48 -2.43 16 9 N -0.51 28.96 1.72 -517.94 -0.89 28.07 16 10 H 0.44 -25.25 8.67 -89.69 -0.78 -26.02 16 11 H 0.44 -26.71 7.83 -89.70 -0.70 -27.41 16 12 C 0.06 -3.40 5.50 85.56 0.47 -2.93 16 13 C -0.11 5.26 5.36 -19.80 -0.11 5.16 16 14 C -0.02 0.69 9.68 22.24 0.22 0.91 16 15 C -0.13 2.99 9.75 22.49 0.22 3.21 16 16 C 0.33 -4.54 9.80 22.83 0.22 -4.31 16 17 O -0.75 -10.07 17.25 -127.47 -2.20 -12.27 16 18 O -0.75 -10.53 17.25 -127.47 -2.20 -12.73 16 19 C -0.12 3.07 9.75 22.48 0.22 3.29 16 20 C -0.01 0.53 9.68 22.24 0.22 0.74 16 21 C -0.11 0.20 5.71 33.52 0.19 0.39 16 22 O -0.37 4.38 11.27 -148.98 -1.68 2.70 16 23 C 0.09 0.72 6.75 73.07 0.49 1.21 16 24 H 0.05 0.42 8.14 -2.39 -0.02 0.40 16 25 H 0.05 0.43 7.88 -2.39 -0.02 0.41 16 26 H 0.11 -3.08 8.14 -2.39 -0.02 -3.10 16 27 H 0.13 -4.00 8.14 -2.39 -0.02 -4.02 16 28 H 0.20 -10.71 8.14 -2.39 -0.02 -10.73 16 29 H 0.17 -8.43 8.14 -2.39 -0.02 -8.45 16 30 H 0.19 -12.77 8.08 -2.39 -0.02 -12.79 16 31 H 0.18 -11.66 8.08 -2.39 -0.02 -11.68 16 32 H 0.22 -10.95 8.06 -2.91 -0.02 -10.98 16 33 H 0.16 -2.93 7.77 -2.91 -0.02 -2.95 16 34 H 0.33 3.90 8.90 -74.06 -0.66 3.24 16 35 H 0.33 4.04 8.90 -74.06 -0.66 3.38 16 36 H 0.17 -3.28 7.77 -2.91 -0.02 -3.30 16 37 H 0.23 -12.15 8.06 -2.91 -0.02 -12.17 16 38 H 0.09 -0.26 8.14 -2.39 -0.02 -0.28 16 39 H 0.07 0.14 8.14 -2.39 -0.02 0.12 16 40 H 0.04 0.57 8.14 -2.39 -0.02 0.55 16 41 H 0.07 0.66 7.84 -2.39 -0.02 0.64 16 Total: 0.00 -162.41 345.04 -5.99 -168.41 By element: Atomic # 1 Polarization: -122.05 SS G_CDS: -3.12 Total: -125.17 kcal Atomic # 6 Polarization: 20.17 SS G_CDS: 3.43 Total: 23.60 kcal Atomic # 7 Polarization: 28.96 SS G_CDS: -0.89 Total: 28.07 kcal Atomic # 8 Polarization: -89.50 SS G_CDS: -5.40 Total: -94.90 kcal Total: -162.41 -5.99 -168.41 kcal The number of atoms in the molecule is 41 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. REAL300018692300.mol2 42 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 191.306 kcal (2) G-P(sol) polarization free energy of solvation -162.415 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 28.891 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.991 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -168.406 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.900 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.91 seconds