Wall clock time and date at job start Mon Jan 13 2020 20:55:11 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 1.52997 * 1 3 3 C 1.53003 * 110.35208 * 2 1 4 4 O 1.44321 * 110.39017 * 122.30127 * 2 1 3 5 Xx 1.43470 * 104.66284 * 95.12817 * 4 2 1 6 5 C 1.56998 * 127.55668 * 219.60743 * 5 4 2 7 6 C 1.53043 * 109.46151 * 300.02912 * 6 5 4 8 7 C 1.53186 * 109.31256 * 178.60148 * 7 6 5 9 8 N 1.46923 * 108.76877 * 54.65008 * 8 7 6 10 9 C 1.34781 * 120.62775 * 126.40085 * 9 8 7 11 10 O 1.21277 * 119.99812 * 179.97438 * 10 9 8 12 11 C 1.50696 * 120.00276 * 359.97438 * 10 9 8 13 12 C 1.52993 * 109.47400 * 179.97438 * 12 10 9 14 13 H 1.09004 * 109.47167 * 55.00029 * 13 12 10 15 14 N 1.46895 * 109.47200 * 294.99964 * 13 12 10 16 15 H 1.00896 * 109.47631 * 60.00024 * 15 13 12 17 16 H 1.00912 * 109.47387 * 179.97438 * 15 13 12 18 17 H 1.00899 * 109.47422 * 299.99544 * 15 13 12 19 18 C 1.50703 * 109.47418 * 174.99511 * 13 12 10 20 19 O 1.21920 * 119.99645 * 90.00050 * 19 13 12 21 20 O 1.21924 * 120.00352 * 270.00403 * 19 13 12 22 21 C 1.46926 * 118.74198 * 306.38878 * 9 8 7 23 22 C 1.53041 * 109.46111 * 179.97438 * 6 5 4 24 23 O 1.43480 * 104.88998 * 39.58618 * 5 4 2 25 24 C 1.44575 * 104.70970 * 320.45780 * 24 5 4 26 25 C 1.53001 * 110.42301 * 264.84357 * 25 24 5 27 26 C 1.53001 * 110.47891 * 142.36863 * 25 24 5 28 27 H 1.09002 * 109.47153 * 60.69907 * 1 2 3 29 28 H 1.09001 * 109.46832 * 300.70098 * 1 2 3 30 29 H 1.09004 * 109.47261 * 180.70079 * 1 2 3 31 30 H 1.08994 * 109.46784 * 59.30130 * 3 2 1 32 31 H 1.08996 * 109.47121 * 179.29801 * 3 2 1 33 32 H 1.08992 * 109.46872 * 299.29898 * 3 2 1 34 33 H 1.09002 * 109.45656 * 59.99977 * 6 5 4 35 34 H 1.09000 * 109.49158 * 298.56562 * 7 6 5 36 35 H 1.08999 * 109.49805 * 58.65622 * 7 6 5 37 36 H 1.09007 * 109.59584 * 294.86459 * 8 7 6 38 37 H 1.09000 * 109.70006 * 174.50406 * 8 7 6 39 38 H 1.09004 * 109.46812 * 299.99817 * 12 10 9 40 39 H 1.09005 * 109.47287 * 59.99545 * 12 10 9 41 40 H 1.08995 * 109.58222 * 293.81731 * 22 9 8 42 41 H 1.08998 * 109.70606 * 173.46388 * 22 9 8 43 42 H 1.08997 * 109.49909 * 301.34073 * 23 6 5 44 43 H 1.09004 * 109.49695 * 61.40643 * 23 6 5 45 44 H 1.09004 * 109.46472 * 175.14598 * 26 25 24 46 45 H 1.08999 * 109.47007 * 295.13811 * 26 25 24 47 46 H 1.08995 * 109.47253 * 55.14331 * 26 25 24 48 47 H 1.08992 * 109.47509 * 304.82295 * 27 25 24 49 48 H 1.08998 * 109.46958 * 64.83114 * 27 25 24 50 49 H 1.09006 * 109.46591 * 184.82397 * 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 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1434 5 6 1.9997 -3.4070 1.3961 6 6 2.8085 -3.4531 2.6945 7 6 2.5100 -4.7627 3.4310 8 7 2.7669 -5.8865 2.5201 9 6 3.5896 -6.8905 2.8832 10 8 3.7932 -7.8127 2.1224 11 6 4.2564 -6.8670 4.2344 12 6 5.1297 -8.1130 4.3938 13 1 5.8329 -8.1726 3.5631 14 7 4.2783 -9.3100 4.4014 15 1 3.7684 -9.3657 3.5326 16 1 4.8543 -10.1320 4.5062 17 1 3.6274 -9.2550 5.1704 18 6 5.8914 -8.0300 5.6916 19 8 5.4075 -8.4880 6.7127 20 8 6.9913 -7.5049 5.7204 21 6 2.1097 -5.8952 1.2060 22 6 2.4125 -4.5727 0.4946 23 8 2.8254 -1.8661 -0.6565 24 6 2.0674 -0.7725 -1.2220 25 6 0.9089 -1.3066 -2.0667 26 6 2.9733 0.1271 -2.0652 27 1 -0.3633 0.5029 -0.8962 28 1 -0.3633 0.5247 0.8837 29 1 -0.3634 -1.0276 0.0126 30 1 1.6966 1.9576 0.8836 31 1 3.1519 1.4178 0.0126 32 1 1.7170 1.9500 -0.8962 33 1 0.9373 -3.4850 1.6271 34 1 3.8722 -3.4002 2.4626 35 1 2.5310 -2.6092 3.3262 36 1 1.4657 -4.7768 3.7432 37 1 3.1542 -4.8471 4.3063 38 1 4.8770 -5.9748 4.3177 39 1 3.4956 -6.8546 5.0149 40 1 1.0329 -6.0016 1.3368 41 1 2.4894 -6.7256 0.6108 42 1 1.8532 -4.5259 -0.4397 43 1 3.4800 -4.5088 0.2833 44 1 0.2982 -0.4731 -2.4140 45 1 1.3050 -1.8491 -2.9251 46 1 0.2981 -1.9777 -1.4629 47 1 3.8148 0.4646 -1.4603 48 1 3.3441 -0.4330 -2.9236 49 1 2.4059 0.9907 -2.4124 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 REAL300008430921.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 20:55:11 Heat of formation + Delta-G solvation = -40.582004 kcal Electronic energy + Delta-G solvation = -30152.913326 eV Core-core repulsion = 25851.029950 eV Total energy + Delta-G solvation = -4301.883376 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 = 10.94 seconds Orbital eigenvalues (eV) -42.22963 -40.74725 -39.09633 -39.01366 -37.79263 -35.31563 -34.46986 -33.69112 -33.02261 -31.84858 -31.51497 -29.96177 -29.51490 -27.23765 -26.48211 -25.68665 -24.52502 -22.97457 -22.27971 -21.06722 -20.41435 -19.24300 -18.87290 -18.54362 -18.28255 -17.71029 -17.04164 -16.81631 -16.59370 -16.22075 -16.00575 -15.88567 -15.66672 -15.51463 -15.32939 -15.20521 -14.72563 -14.61243 -14.41160 -14.23440 -13.86114 -13.83233 -13.53283 -13.44165 -13.23822 -13.00292 -12.94033 -12.92793 -12.65970 -12.43829 -12.30284 -12.29442 -12.16608 -11.80329 -11.75841 -11.39271 -10.72134 -10.56184 -10.32293 -10.05797 -9.79204 -9.50602 -9.09377 -5.48164 -1.97033 1.07988 1.37626 1.47490 2.49830 2.71530 2.78078 2.85974 3.21770 3.23746 3.31414 3.33243 3.54470 3.57574 3.77790 3.84906 3.92695 4.01537 4.11071 4.13283 4.19558 4.24553 4.26950 4.33512 4.34859 4.36850 4.49818 4.54619 4.57163 4.58718 4.62001 4.64882 4.65916 4.73498 4.79282 4.79540 4.80433 4.87682 5.00458 5.01744 5.01999 5.11423 5.17571 5.41232 5.60977 5.75758 6.12763 6.57280 6.68938 7.74319 7.87707 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C 0.141 3.859 3 C -0.150 4.150 4 O -0.641 6.641 5 C 0.366 3.634 6 C -0.188 4.188 7 C 0.127 3.873 8 N -0.614 5.614 9 C 0.533 3.467 10 O -0.553 6.553 11 C -0.155 4.155 12 C 0.011 3.989 13 H 0.140 0.860 14 N -0.595 5.595 15 H 0.440 0.560 16 H 0.443 0.557 17 H 0.441 0.559 18 C 0.473 3.527 19 O -0.701 6.701 20 O -0.714 6.714 21 C 0.137 3.863 22 C -0.178 4.178 23 O -0.640 6.640 24 C 0.139 3.861 25 C -0.142 4.142 26 C -0.149 4.149 27 H 0.070 0.930 28 H 0.056 0.944 29 H 0.067 0.933 30 H 0.055 0.945 31 H 0.038 0.962 32 H 0.072 0.928 33 H 0.195 0.805 34 H 0.089 0.911 35 H 0.129 0.871 36 H 0.146 0.854 37 H 0.139 0.861 38 H 0.128 0.872 39 H 0.154 0.846 40 H 0.139 0.861 41 H 0.127 0.873 42 H 0.126 0.874 43 H 0.084 0.916 44 H 0.070 0.930 45 H 0.055 0.945 46 H 0.067 0.933 47 H 0.037 0.963 48 H 0.054 0.946 49 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.197 -11.116 -3.408 19.938 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 -0.200 4.200 2 C 0.084 3.916 3 C -0.207 4.207 4 O -0.583 6.583 5 C 0.346 3.654 6 C -0.226 4.226 7 C 0.005 3.995 8 N -0.345 5.345 9 C 0.322 3.678 10 O -0.432 6.432 11 C -0.195 4.195 12 C -0.099 4.099 13 H 0.158 0.842 14 N -0.001 5.001 15 H 0.274 0.726 16 H 0.272 0.728 17 H 0.272 0.728 18 C 0.309 3.691 19 O -0.618 6.618 20 O -0.628 6.628 21 C 0.015 3.985 22 C -0.215 4.215 23 O -0.581 6.581 24 C 0.083 3.917 25 C -0.200 4.200 26 C -0.206 4.206 27 H 0.089 0.911 28 H 0.075 0.925 29 H 0.086 0.914 30 H 0.074 0.926 31 H 0.057 0.943 32 H 0.091 0.909 33 H 0.212 0.788 34 H 0.108 0.892 35 H 0.147 0.853 36 H 0.164 0.836 37 H 0.157 0.843 38 H 0.146 0.854 39 H 0.172 0.828 40 H 0.156 0.844 41 H 0.145 0.855 42 H 0.144 0.856 43 H 0.102 0.898 44 H 0.089 0.911 45 H 0.074 0.926 46 H 0.086 0.914 47 H 0.056 0.944 48 H 0.073 0.927 49 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -15.437 -11.793 -3.060 19.666 hybrid contribution 0.791 1.344 -0.860 1.781 sum -14.646 -10.449 -3.920 18.414 Atomic orbital electron populations 1.22444 0.93216 1.02468 1.01863 1.23016 0.91723 0.88899 0.87967 1.22447 1.00648 0.96042 1.01585 1.94860 1.78413 1.57948 1.27041 1.32618 1.02832 0.47254 0.82743 1.23310 1.03474 1.01735 0.94094 1.22505 1.08052 0.77435 0.91530 1.48468 1.45691 1.22547 1.17770 1.20596 0.77019 0.81868 0.88274 1.90700 1.62245 1.36027 1.54223 1.22099 1.01392 0.99451 0.96510 1.23583 0.95122 0.85984 1.05215 0.84195 1.41976 1.19529 1.16401 1.22186 0.72606 0.72753 0.72784 1.18746 0.84460 0.79071 0.86853 1.90839 1.74616 1.58668 1.37642 1.90890 1.27551 1.55363 1.89029 1.22149 1.01291 0.92589 0.82424 1.23249 1.06494 0.89527 1.02270 1.94917 1.69929 1.42804 1.50439 1.23072 0.92240 0.90599 0.85809 1.22428 0.97666 1.01349 0.98509 1.22436 0.99618 1.00032 0.98545 0.91124 0.92479 0.91370 0.92618 0.94333 0.90947 0.78805 0.89212 0.85317 0.83581 0.84287 0.85385 0.82812 0.84361 0.85522 0.85570 0.89775 0.91092 0.92579 0.91366 0.94389 0.92690 0.90897 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 141. 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 -0.14 -0.71 7.78 71.98 0.56 -0.15 16 2 C 0.14 1.78 1.57 -10.37 -0.02 1.76 16 3 C -0.15 -1.83 7.78 71.98 0.56 -1.27 16 4 O -0.64 -11.09 14.24 -125.78 -1.79 -12.88 16 5 C 0.37 -4.69 6.43 30.62 0.20 -4.49 16 6 C -0.19 2.99 6.08 30.67 0.19 3.18 16 7 C 0.13 -3.20 6.34 86.36 0.55 -2.65 16 8 N -0.61 14.00 2.97 -818.93 -2.43 11.57 16 9 C 0.53 -10.47 7.46 87.66 0.65 -9.81 16 10 O -0.55 8.86 13.53 -3.02 -0.04 8.82 16 11 C -0.15 2.74 3.66 29.84 0.11 2.85 16 12 C 0.01 -0.13 2.73 44.17 0.12 -0.01 16 13 H 0.14 -1.49 7.95 -2.39 -0.02 -1.51 16 14 N -0.59 16.24 4.00 -171.81 -0.69 15.55 16 15 H 0.44 -14.30 6.66 -89.70 -0.60 -14.90 16 16 H 0.44 -13.05 8.96 -89.68 -0.80 -13.86 16 17 H 0.44 -13.34 8.42 -89.69 -0.76 -14.09 16 18 C 0.47 5.24 7.18 71.24 0.51 5.75 16 19 O -0.70 -11.82 17.22 19.06 0.33 -11.50 16 20 O -0.71 -19.13 18.00 19.04 0.34 -18.78 16 21 C 0.14 -3.16 6.43 86.36 0.56 -2.61 16 22 C -0.18 2.70 5.38 30.67 0.16 2.87 16 23 O -0.64 -11.07 13.69 -125.78 -1.72 -12.79 16 24 C 0.14 1.76 1.57 -10.37 -0.02 1.75 16 25 C -0.14 -0.70 7.79 71.98 0.56 -0.14 16 26 C -0.15 -1.84 7.79 71.98 0.56 -1.28 16 27 H 0.07 0.13 6.90 -2.39 -0.02 0.11 16 28 H 0.06 0.30 8.14 -2.39 -0.02 0.28 16 29 H 0.07 0.12 6.71 -2.38 -0.02 0.10 16 30 H 0.05 0.65 8.14 -2.39 -0.02 0.63 16 31 H 0.04 0.62 6.71 -2.39 -0.02 0.61 16 32 H 0.07 0.54 6.91 -2.39 -0.02 0.52 16 33 H 0.20 -4.52 8.14 -2.39 -0.02 -4.54 16 34 H 0.09 -0.89 8.14 -2.39 -0.02 -0.91 16 35 H 0.13 -1.79 8.14 -2.39 -0.02 -1.81 16 36 H 0.15 -4.75 8.14 -2.38 -0.02 -4.77 16 37 H 0.14 -3.67 5.93 -2.39 -0.01 -3.69 16 38 H 0.13 -1.74 7.70 -2.39 -0.02 -1.76 16 39 H 0.15 -3.70 7.94 -2.38 -0.02 -3.72 16 40 H 0.14 -4.19 8.14 -2.39 -0.02 -4.21 16 41 H 0.13 -2.60 7.01 -2.39 -0.02 -2.61 16 42 H 0.13 -1.81 8.14 -2.39 -0.02 -1.83 16 43 H 0.08 -0.66 8.14 -2.38 -0.02 -0.68 16 44 H 0.07 0.13 6.85 -2.39 -0.02 0.11 16 45 H 0.06 0.29 8.14 -2.39 -0.02 0.27 16 46 H 0.07 0.11 6.76 -2.39 -0.02 0.10 16 47 H 0.04 0.62 6.77 -2.39 -0.02 0.61 16 48 H 0.05 0.65 8.14 -2.39 -0.02 0.63 16 49 H 0.07 0.55 6.85 -2.38 -0.02 0.53 16 Total: 0.00 -91.30 374.19 -3.34 -94.63 By element: Atomic # 1 Polarization: -67.79 SS G_CDS: -2.59 Total: -70.37 kcal Atomic # 6 Polarization: -9.51 SS G_CDS: 5.26 Total: -4.25 kcal Atomic # 7 Polarization: 30.24 SS G_CDS: -3.12 Total: 27.12 kcal Atomic # 8 Polarization: -44.24 SS G_CDS: -2.88 Total: -47.13 kcal Total: -91.30 -3.34 -94.63 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. REAL300008430921.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 54.051 kcal (2) G-P(sol) polarization free energy of solvation -91.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -37.247 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.335 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.633 kcal (6) G-S(sol) free energy of system = (1) + (5) -40.582 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.94 seconds