Wall clock time and date at job start Mon Jan 13 2020 20:52:31 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 C 2 2 C 1.53002 * 1 3 3 C 1.52997 * 110.43584 * 2 1 4 4 O 1.44313 * 110.39328 * 122.36404 * 2 1 3 5 Xx 1.43478 * 104.66083 * 142.48253 * 4 2 1 6 5 C 1.56996 * 127.55558 * 140.38800 * 5 4 2 7 6 C 1.52997 * 109.47250 * 180.02562 * 6 5 4 8 7 C 1.55157 * 111.00433 * 287.19811 * 7 6 5 9 8 C 1.54329 * 102.94187 * 206.42167 * 8 7 6 10 9 N 1.47014 * 107.27169 * 22.19311 * 9 8 7 11 10 C 1.34774 * 125.64864 * 181.02311 * 10 9 8 12 11 O 1.21284 * 120.00031 * 180.02562 * 11 10 9 13 12 C 1.50692 * 120.00112 * 0.04062 * 11 10 9 14 13 C 1.53000 * 109.47392 * 180.02562 * 13 11 10 15 14 H 1.08993 * 109.47175 * 54.99827 * 14 13 11 16 15 N 1.46899 * 109.46968 * 294.99940 * 14 13 11 17 16 H 1.00898 * 109.47413 * 59.99954 * 16 14 13 18 17 H 1.00898 * 109.47596 * 179.97438 * 16 14 13 19 18 H 1.00900 * 109.47497 * 300.00095 * 16 14 13 20 19 C 1.50700 * 109.47537 * 175.00155 * 14 13 11 21 20 O 1.21925 * 119.99889 * 89.99353 * 20 14 13 22 21 O 1.21922 * 119.99972 * 270.00528 * 20 14 13 23 22 C 1.47422 * 108.70379 * 1.06063 * 10 9 8 24 23 O 1.43471 * 104.88896 * 320.65339 * 5 4 2 25 24 C 1.43966 * 104.84907 * 39.29318 * 24 5 4 26 25 C 1.52998 * 110.53070 * 217.70653 * 25 24 5 27 26 C 1.52997 * 110.31375 * 95.38822 * 25 24 5 28 27 H 1.09001 * 109.46873 * 299.08615 * 1 2 3 29 28 H 1.08997 * 109.47410 * 59.09227 * 1 2 3 30 29 H 1.09005 * 109.46949 * 179.08954 * 1 2 3 31 30 H 1.09012 * 109.47011 * 180.90449 * 3 2 1 32 31 H 1.08998 * 109.47939 * 300.91081 * 3 2 1 33 32 H 1.09002 * 109.47017 * 60.91697 * 3 2 1 34 33 H 1.09002 * 109.47250 * 300.00330 * 6 5 4 35 34 H 1.09001 * 109.47152 * 60.00394 * 6 5 4 36 35 H 1.09003 * 110.88878 * 51.11934 * 7 6 5 37 36 H 1.09000 * 110.71958 * 324.78627 * 8 7 6 38 37 H 1.09007 * 110.72179 * 88.05881 * 8 7 6 39 38 H 1.09003 * 109.88103 * 262.77286 * 9 8 7 40 39 H 1.09000 * 110.00690 * 141.68411 * 9 8 7 41 40 H 1.09006 * 109.47614 * 299.99954 * 13 11 10 42 41 H 1.09000 * 109.47534 * 60.00149 * 13 11 10 43 42 H 1.09003 * 110.36595 * 217.03747 * 23 10 9 44 43 H 1.08999 * 110.46498 * 94.75554 * 23 10 9 45 44 H 1.08996 * 109.47307 * 175.40628 * 26 25 24 46 45 H 1.08996 * 109.47021 * 295.40511 * 26 25 24 47 46 H 1.09003 * 109.47080 * 55.40222 * 26 25 24 48 47 H 1.08998 * 109.47145 * 304.72726 * 27 25 24 49 48 H 1.09003 * 109.46952 * 64.72223 * 27 25 24 50 49 H 1.08994 * 109.47061 * 184.72173 * 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 2.0642 1.4337 0.0000 4 8 2.0329 -0.7241 1.1426 5 6 4.5599 -1.6304 1.3922 6 6 5.5071 -2.4238 0.4899 7 6 5.0723 -3.9103 0.3975 8 6 6.3966 -4.6391 0.0862 9 7 7.4911 -3.7669 0.5367 10 6 8.8069 -4.0359 0.4241 11 8 9.6257 -3.2400 0.8328 12 6 9.2608 -5.3255 -0.2099 13 6 10.7897 -5.3820 -0.2127 14 1 11.1603 -5.2430 0.8029 15 7 11.3175 -4.3175 -1.0764 16 1 11.0148 -3.4203 -0.7278 17 1 12.3258 -4.3544 -1.0780 18 1 10.9745 -4.4460 -2.0166 19 6 11.2420 -6.7219 -0.7334 20 8 11.4374 -6.8777 -1.9268 21 8 11.4124 -7.6501 0.0385 22 6 6.9109 -2.5498 1.1327 23 8 2.8275 -1.8602 -0.6609 24 6 2.0674 -0.7736 -1.2213 25 6 0.9089 -1.3085 -2.0655 26 6 2.9708 0.1261 -2.0669 27 1 -0.3633 0.4996 0.8981 28 1 -0.3634 0.5278 -0.8817 29 1 -0.3633 -1.0276 -0.0163 30 1 3.1541 1.4153 -0.0162 31 1 1.6965 1.9586 -0.8816 32 1 1.7230 1.9485 0.8981 33 1 5.0044 -0.6624 1.6232 34 1 4.3907 -2.1825 2.3167 35 1 5.5699 -1.9723 -0.5003 36 1 4.6586 -4.2508 1.3467 37 1 4.3546 -4.0528 -0.4105 38 1 6.4799 -4.8146 -0.9863 39 1 6.4347 -5.5881 0.6211 40 1 8.8675 -6.1682 0.3587 41 1 8.8932 -5.3756 -1.2348 42 1 7.5199 -1.6798 0.8871 43 1 6.8247 -2.6587 2.2138 44 1 0.2981 -0.4756 -2.4136 45 1 1.3050 -1.8520 -2.9232 46 1 0.2982 -1.9792 -1.4610 47 1 3.8125 0.4658 -1.4635 48 1 3.3418 -0.4349 -2.9247 49 1 2.4018 0.9881 -2.4150 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008423005.mol2 50 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 20:52:31 Heat of formation + Delta-G solvation = -30.867067 kcal Electronic energy + Delta-G solvation = -29761.933381 eV Core-core repulsion = 25460.471276 eV Total energy + Delta-G solvation = -4301.462105 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.215 amu Computer time = 2.18 seconds Orbital eigenvalues (eV) -42.06556 -40.71923 -39.16394 -39.08192 -37.79672 -35.33137 -34.45695 -33.73473 -32.19414 -31.55228 -30.87978 -29.95378 -29.52130 -27.90471 -26.46495 -25.82504 -24.18963 -22.97300 -21.67249 -21.07029 -20.64001 -19.24989 -18.86375 -18.55270 -18.21480 -17.62604 -17.55987 -16.62799 -16.58065 -16.29887 -16.22775 -15.77008 -15.59061 -15.33539 -15.19103 -14.97564 -14.84650 -14.28878 -14.21797 -13.98178 -13.82170 -13.64963 -13.46128 -13.45231 -13.23281 -13.00394 -12.96235 -12.91170 -12.71631 -12.35225 -12.29533 -12.17381 -11.94969 -11.81317 -11.74030 -11.41126 -10.74341 -10.58257 -10.08753 -9.99454 -9.82406 -9.51736 -9.12058 -5.50029 -1.98202 1.16069 1.45546 1.47270 2.51762 2.70972 2.84005 3.06533 3.23585 3.30597 3.41059 3.55267 3.56793 3.75517 3.76909 3.84445 4.01758 4.03517 4.06528 4.11863 4.13494 4.21212 4.27400 4.35818 4.36240 4.43897 4.51693 4.58676 4.59904 4.61330 4.66878 4.68831 4.72890 4.76042 4.80126 4.80748 4.82145 5.03429 5.04067 5.04910 5.12813 5.13970 5.18349 5.42026 5.61137 6.05674 6.11828 6.65262 6.67267 7.71818 7.84986 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.146 3.854 3 C -0.145 4.145 4 O -0.652 6.652 5 C 0.381 3.619 6 C -0.157 4.157 7 C -0.125 4.125 8 C 0.089 3.911 9 N -0.606 5.606 10 C 0.543 3.457 11 O -0.561 6.561 12 C -0.146 4.146 13 C 0.013 3.987 14 H 0.147 0.853 15 N -0.595 5.595 16 H 0.440 0.560 17 H 0.444 0.556 18 H 0.440 0.560 19 C 0.473 3.527 20 O -0.703 6.703 21 O -0.711 6.711 22 C 0.136 3.864 23 O -0.609 6.609 24 C 0.142 3.858 25 C -0.150 4.150 26 C -0.144 4.144 27 H 0.053 0.947 28 H 0.071 0.929 29 H 0.042 0.958 30 H 0.070 0.930 31 H 0.069 0.931 32 H 0.054 0.946 33 H 0.190 0.810 34 H 0.178 0.822 35 H 0.131 0.869 36 H 0.098 0.902 37 H 0.082 0.918 38 H 0.087 0.913 39 H 0.088 0.912 40 H 0.124 0.876 41 H 0.136 0.864 42 H 0.120 0.880 43 H 0.110 0.890 44 H 0.069 0.931 45 H 0.057 0.943 46 H 0.041 0.959 47 H 0.068 0.932 48 H 0.058 0.942 49 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.164 13.734 1.321 14.155 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 -0.209 4.209 2 C 0.089 3.911 3 C -0.202 4.202 4 O -0.593 6.593 5 C 0.343 3.657 6 C -0.175 4.175 7 C -0.163 4.163 8 C -0.033 4.033 9 N -0.338 5.338 10 C 0.333 3.667 11 O -0.441 6.441 12 C -0.186 4.186 13 C -0.096 4.096 14 H 0.164 0.836 15 N -0.001 5.001 16 H 0.274 0.726 17 H 0.273 0.727 18 H 0.270 0.730 19 C 0.309 3.691 20 O -0.620 6.620 21 O -0.626 6.626 22 C 0.014 3.986 23 O -0.549 6.549 24 C 0.085 3.915 25 C -0.207 4.207 26 C -0.201 4.201 27 H 0.071 0.929 28 H 0.090 0.910 29 H 0.061 0.939 30 H 0.089 0.911 31 H 0.088 0.912 32 H 0.073 0.927 33 H 0.207 0.793 34 H 0.195 0.805 35 H 0.149 0.851 36 H 0.117 0.883 37 H 0.100 0.900 38 H 0.105 0.895 39 H 0.107 0.893 40 H 0.142 0.858 41 H 0.154 0.846 42 H 0.138 0.862 43 H 0.128 0.872 44 H 0.088 0.912 45 H 0.076 0.924 46 H 0.060 0.940 47 H 0.087 0.913 48 H 0.077 0.923 49 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 4.002 13.129 1.958 13.864 hybrid contribution -1.195 -0.031 -0.639 1.356 sum 2.807 13.098 1.319 13.460 Atomic orbital electron populations 1.22458 0.95829 1.01132 1.01454 1.23005 0.91032 0.89391 0.87676 1.22470 1.02075 0.93933 1.01739 1.94859 1.76871 1.60200 1.27404 1.32536 0.43666 1.06857 0.82641 1.23503 0.92308 0.97830 1.03885 1.22793 0.96305 0.91951 1.05216 1.22387 0.84771 0.94452 1.01720 1.48287 1.05128 1.20785 1.59595 1.20083 0.80822 0.87520 0.78262 1.90687 1.51882 1.50361 1.51196 1.21911 0.92452 0.97815 1.06380 1.23591 0.96857 0.90241 0.98938 0.83565 1.41984 1.21500 1.17172 1.19475 0.72617 0.72658 0.73013 1.18752 0.77617 0.86927 0.85845 1.90838 1.63074 1.86817 1.21243 1.90872 1.62475 1.45743 1.63517 1.22173 0.87508 0.89742 0.99192 1.94770 1.69448 1.42393 1.48337 1.23003 0.91968 0.90857 0.85719 1.22446 0.98705 1.00925 0.98624 1.22457 0.99634 0.99409 0.98592 0.92857 0.91032 0.93872 0.91145 0.91235 0.92686 0.79263 0.80464 0.85109 0.88321 0.89960 0.89503 0.89344 0.85804 0.84587 0.86167 0.87169 0.91227 0.92397 0.94033 0.91309 0.92340 0.91427 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -1.44 7.79 71.98 0.56 -0.88 16 2 C 0.15 1.37 1.57 -10.38 -0.02 1.35 16 3 C -0.15 -0.40 7.79 71.98 0.56 0.16 16 4 O -0.65 -9.18 14.24 -125.78 -1.79 -10.97 16 5 C 0.38 -7.54 9.89 71.98 0.71 -6.82 16 6 C -0.16 3.17 2.94 -9.40 -0.03 3.14 16 7 C -0.12 1.93 6.41 31.78 0.20 2.13 16 8 C 0.09 -1.50 6.49 86.73 0.56 -0.94 16 9 N -0.61 10.95 3.33 -811.81 -2.70 8.25 16 10 C 0.54 -8.55 7.61 87.65 0.67 -7.89 16 11 O -0.56 7.69 14.37 -3.04 -0.04 7.65 16 12 C -0.15 1.91 4.50 29.85 0.13 2.04 16 13 C 0.01 -0.13 2.73 44.17 0.12 -0.01 16 14 H 0.15 -1.41 7.95 -2.39 -0.02 -1.43 16 15 N -0.60 14.66 4.00 -171.81 -0.69 13.98 16 16 H 0.44 -13.10 6.65 -89.70 -0.60 -13.70 16 17 H 0.44 -12.29 8.96 -89.70 -0.80 -13.09 16 18 H 0.44 -11.71 8.42 -89.69 -0.76 -12.47 16 19 C 0.47 6.24 7.18 71.24 0.51 6.76 16 20 O -0.70 -13.62 17.22 19.04 0.33 -13.29 16 21 O -0.71 -19.91 18.00 19.05 0.34 -19.57 16 22 C 0.14 -3.11 6.38 86.86 0.55 -2.56 16 23 O -0.61 -6.02 13.49 -125.78 -1.70 -7.71 16 24 C 0.14 1.13 1.56 -10.38 -0.02 1.11 16 25 C -0.15 -1.21 7.78 71.98 0.56 -0.65 16 26 C -0.14 -0.15 7.77 71.98 0.56 0.41 16 27 H 0.05 0.53 8.14 -2.39 -0.02 0.51 16 28 H 0.07 0.36 7.00 -2.39 -0.02 0.34 16 29 H 0.04 0.56 6.61 -2.38 -0.02 0.54 16 30 H 0.07 -0.05 6.61 -2.38 -0.02 -0.07 16 31 H 0.07 -0.01 7.00 -2.39 -0.02 -0.02 16 32 H 0.05 0.21 8.14 -2.39 -0.02 0.20 16 33 H 0.19 -5.50 8.14 -2.39 -0.02 -5.52 16 34 H 0.18 -4.67 7.97 -2.39 -0.02 -4.69 16 35 H 0.13 -2.29 8.14 -2.39 -0.02 -2.31 16 36 H 0.10 -1.67 7.92 -2.39 -0.02 -1.69 16 37 H 0.08 -0.64 7.99 -2.38 -0.02 -0.66 16 38 H 0.09 -1.46 8.14 -2.39 -0.02 -1.48 16 39 H 0.09 -1.45 8.14 -2.39 -0.02 -1.47 16 40 H 0.12 -1.13 8.14 -2.38 -0.02 -1.14 16 41 H 0.14 -2.25 8.14 -2.39 -0.02 -2.27 16 42 H 0.12 -2.97 8.04 -2.39 -0.02 -2.99 16 43 H 0.11 -2.91 8.03 -2.39 -0.02 -2.93 16 44 H 0.07 0.31 6.90 -2.39 -0.02 0.29 16 45 H 0.06 0.43 8.14 -2.39 -0.02 0.41 16 46 H 0.04 0.50 6.72 -2.39 -0.02 0.48 16 47 H 0.07 -0.14 6.72 -2.39 -0.02 -0.16 16 48 H 0.06 0.07 8.14 -2.39 -0.02 0.05 16 49 H 0.07 -0.06 6.90 -2.39 -0.02 -0.08 16 Total: 0.00 -86.48 380.84 -3.20 -89.67 By element: Atomic # 1 Polarization: -62.76 SS G_CDS: -2.59 Total: -65.36 kcal Atomic # 6 Polarization: -8.29 SS G_CDS: 5.65 Total: -2.65 kcal Atomic # 7 Polarization: 25.62 SS G_CDS: -3.39 Total: 22.23 kcal Atomic # 8 Polarization: -41.04 SS G_CDS: -2.86 Total: -43.90 kcal Total: -86.48 -3.20 -89.67 kcal The number of atoms in the molecule is 49 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. REAL300008423005.mol2 50 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 58.806 kcal (2) G-P(sol) polarization free energy of solvation -86.477 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -27.671 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.196 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.674 kcal (6) G-S(sol) free energy of system = (1) + (5) -30.867 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.18 seconds