Wall clock time and date at job start Tue Jan 14 2020 11:50:38 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 C 2 2 C 1.53003 * 1 3 3 C 1.53002 * 110.44107 * 2 1 4 4 O 1.44313 * 110.39431 * 122.36618 * 2 1 3 5 Xx 1.43470 * 104.66122 * 142.48108 * 4 2 1 6 5 C 1.56996 * 127.55463 * 140.39110 * 5 4 2 7 6 C 1.53003 * 109.47136 * 179.97438 * 6 5 4 8 7 C 1.53042 * 109.46202 * 175.00253 * 7 6 5 9 8 C 1.53198 * 109.31164 * 181.37245 * 8 7 6 10 9 N 1.46924 * 108.77570 * 305.36048 * 9 8 7 11 10 C 1.34769 * 120.63272 * 233.59032 * 10 9 8 12 11 O 1.21282 * 119.99850 * 359.97438 * 11 10 9 13 12 C 1.50702 * 120.00466 * 180.02562 * 11 10 9 14 13 S 1.81000 * 109.47238 * 179.97438 * 13 11 10 15 14 C 1.76205 * 99.99610 * 179.97438 * 14 13 11 16 15 N 1.30178 * 125.68158 * 359.69519 * 15 14 13 17 16 N 1.40164 * 108.03620 * 179.90772 * 16 15 14 18 17 C 1.34906 * 107.41072 * 0.35379 * 17 16 15 19 18 O 1.21828 * 126.21728 * 179.76746 * 18 17 16 20 19 N 1.34790 * 107.57250 * 359.79108 * 18 17 16 21 20 C 1.46929 * 118.73738 * 53.86360 * 10 9 8 22 21 C 1.53042 * 109.44677 * 295.05990 * 7 6 5 23 22 O 1.43472 * 104.88737 * 320.64885 * 5 4 2 24 23 C 1.43955 * 104.84562 * 39.29890 * 23 5 4 25 24 C 1.53003 * 110.53043 * 217.70041 * 24 23 5 26 25 C 1.52998 * 110.31785 * 95.38882 * 24 23 5 27 26 H 1.09008 * 109.46522 * 299.08808 * 1 2 3 28 27 H 1.08992 * 109.47364 * 59.08245 * 1 2 3 29 28 H 1.08994 * 109.47191 * 179.09242 * 1 2 3 30 29 H 1.08992 * 109.47208 * 180.90824 * 3 2 1 31 30 H 1.09000 * 109.47258 * 300.91713 * 3 2 1 32 31 H 1.09005 * 109.46620 * 60.90948 * 3 2 1 33 32 H 1.09001 * 109.47695 * 60.00059 * 6 5 4 34 33 H 1.08997 * 109.47506 * 299.99625 * 6 5 4 35 34 H 1.08999 * 109.46214 * 55.02384 * 7 6 5 36 35 H 1.08997 * 109.49793 * 61.41645 * 8 7 6 37 36 H 1.09001 * 109.49500 * 301.32000 * 8 7 6 38 37 H 1.09000 * 109.58116 * 185.57274 * 9 8 7 39 38 H 1.09001 * 109.58488 * 65.15167 * 9 8 7 40 39 H 1.09004 * 109.46923 * 59.99646 * 13 11 10 41 40 H 1.09004 * 109.46818 * 300.00196 * 13 11 10 42 41 H 0.97005 * 126.29989 * 180.14532 * 17 16 15 43 42 H 1.09000 * 109.58861 * 65.92317 * 21 10 9 44 43 H 1.08993 * 109.58665 * 186.35225 * 21 10 9 45 44 H 1.08998 * 109.50105 * 298.56792 * 22 7 6 46 45 H 1.08998 * 109.49750 * 58.67136 * 22 7 6 47 46 H 1.09000 * 109.47182 * 175.40432 * 25 24 23 48 47 H 1.08997 * 109.47280 * 295.41164 * 25 24 23 49 48 H 1.09008 * 109.46581 * 55.40550 * 25 24 23 50 49 H 1.09003 * 109.47196 * 304.72065 * 26 24 23 51 50 H 1.09002 * 109.47175 * 64.72002 * 26 24 23 52 51 H 1.09002 * 109.47450 * 184.71884 * 26 24 23 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 2.0644 1.4337 0.0000 4 8 2.0329 -0.7241 1.1425 5 6 4.5598 -1.6305 1.3921 6 6 5.5066 -2.4250 0.4902 7 6 6.8800 -2.5279 1.1576 8 6 7.8347 -3.2942 0.2366 9 7 7.2288 -4.5897 -0.1000 10 6 7.9048 -5.7376 0.1042 11 8 9.0244 -5.7075 0.5696 12 6 7.2700 -7.0586 -0.2467 13 16 8.4195 -8.4021 0.1401 14 6 7.4485 -9.7871 -0.3535 15 7 6.2433 -9.7338 -0.8427 16 7 5.8241 -11.0448 -1.1078 17 6 6.8284 -11.8703 -0.7474 18 8 6.8252 -13.0859 -0.8285 19 7 7.8358 -11.1061 -0.2806 20 6 5.8744 -4.6096 -0.6691 21 6 4.9395 -3.8288 0.2672 22 8 2.8274 -1.8603 -0.6609 23 6 2.0673 -0.7737 -1.2212 24 6 0.9088 -1.3085 -2.0655 25 6 2.9708 0.1260 -2.0670 26 1 -0.3633 0.4997 0.8981 27 1 -0.3634 0.5280 -0.8816 28 1 -0.3633 -1.0275 -0.0163 29 1 3.1540 1.4153 -0.0163 30 1 1.6965 1.9586 -0.8816 31 1 1.7230 1.9486 0.8981 32 1 4.3907 -2.1826 2.3166 33 1 5.0045 -0.6626 1.6232 34 1 5.6061 -1.9169 -0.4690 35 1 6.7851 -3.0577 2.1054 36 1 7.2729 -1.5272 1.3374 37 1 8.7837 -3.4563 0.7476 38 1 8.0016 -2.7208 -0.6752 39 1 7.0346 -7.0773 -1.3109 40 1 6.3540 -7.1862 0.3303 41 1 4.9681 -11.3100 -1.4791 42 1 5.8847 -4.1414 -1.6533 43 1 5.5297 -5.6400 -0.7559 44 1 4.8630 -4.3465 1.2234 45 1 3.9514 -3.7542 -0.1868 46 1 0.2980 -0.4755 -2.4135 47 1 1.3048 -1.8520 -2.9232 48 1 0.2980 -1.9791 -1.4609 49 1 3.8125 0.4658 -1.4636 50 1 3.3417 -0.4350 -2.9248 51 1 2.4018 0.9881 -2.4151 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300024357213.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:50:38 Heat of formation + Delta-G solvation = 10.038200 kcal Electronic energy + Delta-G solvation = -33920.456868 eV Core-core repulsion = 29215.653245 eV Total energy + Delta-G solvation = -4704.803623 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.186 amu Computer time = 4.89 seconds Orbital eigenvalues (eV) -41.61925 -41.34332 -39.03874 -38.88474 -37.35496 -35.20799 -33.64976 -32.65188 -32.32710 -31.46529 -31.14360 -30.01478 -29.89016 -29.44269 -28.68233 -26.40443 -24.51614 -24.18401 -23.33721 -22.89671 -21.90006 -21.55841 -20.15803 -18.70760 -18.48755 -18.28417 -17.35999 -16.89031 -16.57937 -16.51655 -16.35139 -16.16703 -15.95029 -15.78911 -15.35311 -15.26156 -15.09609 -14.90411 -14.53503 -14.35379 -14.14481 -13.89228 -13.76069 -13.61445 -13.44982 -13.38047 -13.20703 -13.13361 -13.04233 -12.94122 -12.85574 -12.43673 -12.29379 -12.23750 -12.09257 -11.89226 -11.78972 -11.69605 -11.65486 -11.55954 -11.03394 -10.87185 -10.72286 -10.24233 -9.80844 -9.72398 -9.41649 -9.02076 -8.96302 -8.40369 -5.39931 -1.83671 0.30903 1.18184 1.40576 1.51042 1.92082 2.62799 2.83683 2.84859 3.27671 3.34229 3.50837 3.68026 3.87098 3.92242 3.98992 4.00588 4.09060 4.17791 4.18683 4.27944 4.32510 4.34456 4.36975 4.41205 4.59489 4.64418 4.67068 4.70957 4.72516 4.75293 4.79728 4.80858 4.86404 4.87758 4.88412 4.95802 5.08489 5.09339 5.14814 5.18717 5.24259 5.26095 5.32872 5.48992 5.50127 5.69244 5.92979 6.11988 6.26176 6.36525 6.80231 6.95325 7.69985 7.89035 Molecular weight = 370.19amu Principal moments of inertia in cm(-1) A = 0.012705 B = 0.001983 C = 0.001788 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2203.302861 B =14116.009102 C =15657.882227 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C 0.145 3.855 3 C -0.143 4.143 4 O -0.662 6.662 5 C 0.379 3.621 6 C -0.138 4.138 7 C -0.101 4.101 8 C 0.109 3.891 9 N -0.602 5.602 10 C 0.545 3.455 11 O -0.555 6.555 12 C -0.143 4.143 13 S 0.059 5.941 14 C 0.191 3.809 15 N -0.377 5.377 16 N -0.575 5.575 17 C 0.555 3.445 18 O -0.686 6.686 19 N -0.690 5.690 20 C 0.104 3.896 21 C -0.133 4.133 22 O -0.607 6.607 23 C 0.139 3.861 24 C -0.149 4.149 25 C -0.142 4.142 26 H 0.052 0.948 27 H 0.072 0.928 28 H 0.039 0.961 29 H 0.068 0.932 30 H 0.070 0.930 31 H 0.054 0.946 32 H 0.167 0.833 33 H 0.192 0.808 34 H 0.128 0.872 35 H 0.093 0.907 36 H 0.141 0.859 37 H 0.097 0.903 38 H 0.095 0.905 39 H 0.124 0.876 40 H 0.126 0.874 41 H 0.420 0.580 42 H 0.086 0.914 43 H 0.084 0.916 44 H 0.078 0.922 45 H 0.085 0.915 46 H 0.071 0.929 47 H 0.054 0.946 48 H 0.038 0.962 49 H 0.068 0.932 50 H 0.055 0.945 51 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.533 38.877 2.521 39.221 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 -0.207 4.207 2 C 0.089 3.911 3 C -0.200 4.200 4 O -0.603 6.603 5 C 0.341 3.659 6 C -0.156 4.156 7 C -0.138 4.138 8 C -0.012 4.012 9 N -0.335 5.335 10 C 0.331 3.669 11 O -0.434 6.434 12 C -0.295 4.295 13 S 0.284 5.716 14 C -0.201 4.201 15 N -0.220 5.220 16 N -0.325 5.325 17 C 0.247 3.753 18 O -0.574 6.574 19 N -0.464 5.464 20 C -0.018 4.018 21 C -0.171 4.171 22 O -0.548 6.548 23 C 0.082 3.918 24 C -0.206 4.206 25 C -0.199 4.199 26 H 0.071 0.929 27 H 0.091 0.909 28 H 0.058 0.942 29 H 0.087 0.913 30 H 0.089 0.911 31 H 0.073 0.927 32 H 0.185 0.815 33 H 0.209 0.791 34 H 0.146 0.854 35 H 0.112 0.888 36 H 0.159 0.841 37 H 0.115 0.885 38 H 0.113 0.887 39 H 0.142 0.858 40 H 0.145 0.855 41 H 0.263 0.737 42 H 0.105 0.895 43 H 0.102 0.898 44 H 0.097 0.903 45 H 0.104 0.896 46 H 0.090 0.910 47 H 0.073 0.927 48 H 0.057 0.943 49 H 0.086 0.914 50 H 0.074 0.926 51 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -2.531 38.098 3.585 38.350 hybrid contribution -3.195 -1.387 -1.580 3.825 sum -5.726 36.711 2.005 37.209 Atomic orbital electron populations 1.22442 0.95961 1.00923 1.01377 1.22973 0.90986 0.89436 0.87736 1.22448 1.02011 0.93904 1.01657 1.94880 1.77138 1.60414 1.27902 1.32922 0.42740 1.06537 0.83664 1.22479 0.92601 0.96892 1.03579 1.22073 0.87757 1.04841 0.99173 1.21852 0.97013 0.81682 1.00628 1.48080 1.17031 1.05541 1.62864 1.19513 0.85077 0.84875 0.77405 1.90730 1.19890 1.86976 1.45769 1.23657 1.03512 0.94019 1.08265 1.85661 1.17425 0.88747 1.79765 1.26807 0.94992 0.98480 0.99816 1.76845 1.13649 0.99919 1.31541 1.48421 1.18229 1.04528 1.61282 1.19711 0.83674 0.87863 0.84087 1.90637 1.84282 1.12204 1.70242 1.74238 1.29195 0.99874 1.43109 1.21997 0.79794 1.02610 0.97433 1.22108 0.99661 0.94191 1.01174 1.94775 1.69347 1.42547 1.48092 1.23026 0.91921 0.90956 0.85934 1.22444 0.98758 1.00844 0.98570 1.22445 0.99621 0.99342 0.98529 0.92866 0.90935 0.94209 0.91311 0.91137 0.92697 0.81536 0.79074 0.85429 0.88812 0.84149 0.88484 0.88698 0.85790 0.85540 0.73689 0.89539 0.89785 0.90332 0.89612 0.91021 0.92692 0.94299 0.91352 0.92597 0.91240 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -3.38 7.79 71.98 0.56 -2.82 16 2 C 0.15 3.37 1.57 -10.38 -0.02 3.35 16 3 C -0.14 -2.24 7.79 71.98 0.56 -1.68 16 4 O -0.66 -19.24 14.24 -125.77 -1.79 -21.03 16 5 C 0.38 -0.59 9.74 71.98 0.70 0.12 16 6 C -0.14 0.02 2.10 -10.76 -0.02 0.00 16 7 C -0.10 0.37 5.36 30.67 0.16 0.53 16 8 C 0.11 0.62 6.43 86.36 0.56 1.18 16 9 N -0.60 -8.19 2.97 -818.05 -2.43 -10.62 16 10 C 0.54 12.88 7.72 87.66 0.68 13.56 16 11 O -0.55 -16.74 15.27 -3.04 -0.05 -16.78 16 12 C -0.14 -4.05 4.02 71.24 0.29 -3.77 16 13 S 0.06 2.39 21.45 -56.49 -1.21 1.18 16 14 C 0.19 10.04 8.33 179.50 1.49 11.54 16 15 N -0.38 -19.08 11.98 -56.73 -0.68 -19.75 16 16 N -0.57 -31.34 7.39 -184.36 -1.36 -32.70 16 17 C 0.56 36.00 9.41 179.01 1.68 37.68 16 18 O -0.69 -48.45 18.06 -4.76 -0.09 -48.53 16 19 N -0.69 -43.60 11.63 -323.75 -3.77 -47.37 16 20 C 0.10 1.23 6.37 86.51 0.55 1.78 16 21 C -0.13 -1.15 5.30 30.82 0.16 -0.99 16 22 O -0.61 -15.76 11.82 -125.77 -1.49 -17.25 16 23 C 0.14 3.12 1.56 -10.38 -0.02 3.11 16 24 C -0.15 -3.33 7.78 71.98 0.56 -2.77 16 25 C -0.14 -2.16 7.77 71.98 0.56 -1.60 16 26 H 0.05 1.19 8.14 -2.38 -0.02 1.17 16 27 H 0.07 1.25 7.00 -2.39 -0.02 1.23 16 28 H 0.04 1.04 6.60 -2.39 -0.02 1.03 16 29 H 0.07 0.86 6.61 -2.39 -0.02 0.84 16 30 H 0.07 0.85 7.00 -2.39 -0.02 0.83 16 31 H 0.05 0.89 8.14 -2.38 -0.02 0.87 16 32 H 0.17 -1.12 8.14 -2.39 -0.02 -1.14 16 33 H 0.19 -2.33 8.14 -2.39 -0.02 -2.35 16 34 H 0.13 0.07 8.14 -2.39 -0.02 0.05 16 35 H 0.09 -0.33 8.14 -2.39 -0.02 -0.35 16 36 H 0.14 -1.64 8.14 -2.39 -0.02 -1.66 16 37 H 0.10 0.92 7.01 -2.39 -0.02 0.90 16 38 H 0.09 0.26 8.14 -2.39 -0.02 0.24 16 39 H 0.12 3.38 7.93 -2.39 -0.02 3.36 16 40 H 0.13 3.38 7.70 -2.39 -0.02 3.36 16 41 H 0.42 19.77 8.96 -213.27 -1.91 17.86 16 42 H 0.09 0.92 8.14 -2.39 -0.02 0.90 16 43 H 0.08 1.28 5.93 -2.39 -0.01 1.26 16 44 H 0.08 0.63 8.14 -2.39 -0.02 0.61 16 45 H 0.09 1.39 6.25 -2.39 -0.01 1.38 16 46 H 0.07 1.25 6.90 -2.39 -0.02 1.23 16 47 H 0.05 1.21 8.14 -2.39 -0.02 1.19 16 48 H 0.04 1.02 6.72 -2.38 -0.02 1.01 16 49 H 0.07 0.83 6.72 -2.39 -0.02 0.82 16 50 H 0.06 0.88 8.14 -2.39 -0.02 0.86 16 51 H 0.07 0.83 6.90 -2.39 -0.02 0.82 16 Total: -1.00 -110.57 409.80 -6.75 -117.32 By element: Atomic # 1 Polarization: 38.67 SS G_CDS: -2.36 Total: 36.31 kcal Atomic # 6 Polarization: 50.77 SS G_CDS: 8.46 Total: 59.23 kcal Atomic # 7 Polarization: -102.21 SS G_CDS: -8.23 Total: -110.44 kcal Atomic # 8 Polarization: -100.19 SS G_CDS: -3.41 Total: -103.60 kcal Atomic # 16 Polarization: 2.39 SS G_CDS: -1.21 Total: 1.18 kcal Total: -110.57 -6.75 -117.32 kcal The number of atoms in the molecule is 51 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. REAL300024357213.mol2 52 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 127.358 kcal (2) G-P(sol) polarization free energy of solvation -110.568 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 16.789 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.751 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.319 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.038 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.89 seconds