Wall clock time and date at job start Mon Jan 13 2020 18:09:31 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= -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 1.21282 * 1 3 3 C 1.50701 * 119.99462 * 2 1 4 4 C 1.53000 * 109.47422 * 0.02562 * 3 2 1 5 5 C 1.50701 * 109.47422 * 179.97438 * 4 3 2 6 6 C 1.38058 * 120.14382 * 264.98352 * 5 4 3 7 7 C 1.38396 * 120.05545 * 180.02562 * 6 5 4 8 8 C 1.38369 * 120.38123 * 0.02562 * 7 6 5 9 9 C 1.38042 * 120.04711 * 359.93016 * 8 7 6 10 10 C 1.39091 * 120.14181 * 84.99848 * 5 4 3 11 Xx 1.57031 * 132.97409 * 359.96533 * 10 5 4 12 11 O 1.42001 * 126.47573 * 359.97438 * 11 10 5 13 12 O 1.42102 * 107.03987 * 180.02562 * 11 10 5 14 13 C 1.42659 * 108.78940 * 359.97438 * 13 11 10 15 14 N 1.34768 * 120.00461 * 180.02562 * 2 1 3 16 15 C 1.46501 * 119.99737 * 0.02562 * 15 2 1 17 16 C 1.50707 * 109.47004 * 179.97438 * 16 15 2 18 17 C 1.38308 * 119.88054 * 269.72279 * 17 16 15 19 18 C 1.38029 * 120.11684 * 179.72446 * 18 17 16 20 19 C 1.39289 * 119.88146 * 0.52527 * 19 18 17 21 20 C 1.48478 * 120.11931 * 179.76707 * 20 19 18 22 21 N 1.32856 * 126.66248 * 179.66427 * 21 20 19 23 22 N 1.28928 * 107.55585 * 179.87580 * 22 21 20 24 23 N 1.28740 * 109.10563 * 0.40051 * 23 22 21 25 24 N 1.28932 * 109.10505 * 359.74942 * 24 23 22 26 25 C 1.39299 * 119.76728 * 359.75407 * 20 19 18 27 26 C 1.38026 * 119.87771 * 359.97438 * 26 20 19 28 27 H 1.08998 * 109.47041 * 240.00378 * 3 2 1 29 28 H 1.09001 * 109.47411 * 120.00436 * 3 2 1 30 29 H 1.08998 * 109.46749 * 60.00144 * 4 3 2 31 30 H 1.09001 * 109.47138 * 300.00548 * 4 3 2 32 31 H 1.08002 * 119.97463 * 0.03878 * 6 5 4 33 32 H 1.08004 * 119.81170 * 179.97438 * 7 6 5 34 33 H 1.08005 * 119.96472 * 179.97438 * 8 7 6 35 34 H 0.96704 * 113.99732 * 180.02562 * 12 11 10 36 35 H 1.09002 * 109.50329 * 119.98732 * 14 13 11 37 36 H 1.09000 * 109.50480 * 240.06194 * 14 13 11 38 37 H 0.96997 * 120.00503 * 179.97438 * 15 2 1 39 38 H 1.08998 * 109.47183 * 299.99507 * 16 15 2 40 39 H 1.08996 * 109.47400 * 60.00086 * 16 15 2 41 40 H 1.07998 * 119.94510 * 0.02562 * 18 17 16 42 41 H 1.08006 * 120.06259 * 180.27887 * 19 18 17 43 42 H 1.08001 * 120.06147 * 179.97438 * 26 20 19 44 43 H 1.08008 * 119.93806 * 180.02562 * 27 26 20 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 6 1.7253 3.7732 0.0013 6 6 1.9815 4.4253 1.1909 7 6 2.6731 5.6240 1.1893 8 6 3.1115 6.1774 -0.0007 9 6 2.8616 5.5336 -1.1959 10 6 2.1652 4.3263 -1.1967 11 8 1.4195 2.6865 -3.1686 12 8 2.7007 4.8532 -3.4833 13 6 3.2020 5.8740 -2.6220 14 7 1.8868 -1.1671 -0.0005 15 6 1.1543 -2.4358 -0.0017 16 6 2.1337 -3.5813 -0.0027 17 6 2.5771 -4.1077 -1.2024 18 6 3.4784 -5.1530 -1.2090 19 6 3.9331 -5.6850 -0.0047 20 6 4.8987 -6.8129 -0.0057 21 7 5.4194 -7.4123 1.0595 22 7 6.2077 -8.3407 0.6367 23 7 6.2071 -8.3401 -0.6507 24 7 5.4143 -7.4147 -1.0719 25 6 3.4789 -5.1549 1.2008 26 6 2.5818 -4.1059 1.1960 27 1 2.5928 1.3630 -0.8900 28 1 2.5929 1.3630 0.8899 29 1 0.3457 2.4101 0.8909 30 1 0.3448 2.4104 -0.8891 31 1 1.6422 3.9994 2.1236 32 1 2.8710 6.1310 2.1222 33 1 3.6503 7.1135 0.0059 34 1 1.4557 2.5803 -4.1291 35 1 4.2843 5.9432 -2.7311 36 1 2.7479 6.8289 -2.8866 37 1 2.8567 -1.1671 -0.0009 38 1 0.5274 -2.4942 0.8881 39 1 0.5280 -2.4931 -0.8919 40 1 2.2212 -3.6969 -2.1356 41 1 3.8275 -5.5604 -2.1464 42 1 3.8280 -5.5640 2.1374 43 1 2.2293 -3.6938 2.1302 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019692507.mol2 44 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 18:09:31 Heat of formation + Delta-G solvation = 136.775953 kcal Electronic energy + Delta-G solvation = -30100.330548 eV Core-core repulsion = 25573.457973 eV Total energy + Delta-G solvation = -4526.872575 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.147 amu Computer time = 3.53 seconds Orbital eigenvalues (eV) -43.43899 -41.31177 -40.80375 -39.99280 -36.58096 -36.10450 -35.01683 -33.52652 -33.12553 -33.04783 -31.94598 -31.89002 -31.44474 -30.55623 -27.52667 -26.73774 -25.56830 -24.06901 -23.42519 -22.76673 -22.38920 -21.99406 -21.54133 -21.27747 -18.49712 -17.83515 -17.37963 -17.18402 -16.99262 -16.67241 -16.52713 -16.09488 -15.99555 -15.94078 -15.74137 -15.52533 -15.19167 -14.87593 -14.75639 -14.52258 -14.39557 -14.23437 -14.08977 -13.99448 -13.68104 -13.58279 -13.37610 -13.08072 -12.71400 -12.49745 -12.42478 -12.17574 -11.95278 -11.49041 -11.38925 -11.20144 -10.87348 -10.87123 -10.85866 -10.78589 -10.54694 -10.13409 -10.01770 -9.92526 -9.90995 -9.19306 -6.87100 -2.88383 -0.55718 -0.33050 -0.00315 0.44519 1.60849 1.92678 1.99139 2.07190 2.36768 2.77388 2.97706 3.03114 3.34096 3.38343 3.47601 3.66603 3.72216 3.83422 3.85386 3.96964 4.06741 4.08854 4.20881 4.23204 4.42310 4.47286 4.48269 4.51349 4.55212 4.64028 4.69577 4.72040 4.85358 4.89702 4.91160 4.97441 5.00599 5.02581 5.16608 5.20575 5.30898 5.37292 5.45126 5.52947 5.53976 5.76967 5.78735 5.96572 6.11034 6.29853 6.50464 7.19567 8.83906 Molecular weight = 351.15amu Principal moments of inertia in cm(-1) A = 0.015009 B = 0.001767 C = 0.001735 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1865.109782 B =15841.771422 C =16138.051843 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.582 6.582 2 C 0.515 3.485 3 C -0.130 4.130 4 C -0.066 4.066 5 C -0.081 4.081 6 C -0.059 4.059 7 C -0.064 4.064 8 C -0.072 4.072 9 C -0.080 4.080 10 C 0.262 3.738 11 O -0.670 6.670 12 O -0.548 6.548 13 C 0.075 3.925 14 N -0.717 5.717 15 C 0.172 3.828 16 C -0.104 4.104 17 C -0.091 4.091 18 C -0.110 4.110 19 C 0.008 3.992 20 C 0.086 3.914 21 N -0.388 5.388 22 N -0.211 5.211 23 N -0.213 5.213 24 N -0.392 5.392 25 C -0.107 4.107 26 C -0.082 4.082 27 H 0.086 0.914 28 H 0.142 0.858 29 H 0.119 0.881 30 H 0.057 0.943 31 H 0.211 0.789 32 H 0.211 0.789 33 H 0.207 0.793 34 H 0.340 0.660 35 H 0.080 0.920 36 H 0.083 0.917 37 H 0.413 0.587 38 H 0.087 0.913 39 H 0.070 0.930 40 H 0.146 0.854 41 H 0.115 0.885 42 H 0.122 0.878 43 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.731 40.305 10.965 42.889 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 -0.462 6.462 2 C 0.303 3.697 3 C -0.170 4.170 4 C -0.104 4.104 5 C -0.081 4.081 6 C -0.076 4.076 7 C -0.080 4.080 8 C -0.089 4.089 9 C -0.081 4.081 10 C 0.254 3.746 11 O -0.501 6.501 12 O -0.495 6.495 13 C -0.006 4.006 14 N -0.369 5.369 15 C 0.049 3.951 16 C -0.106 4.106 17 C -0.109 4.109 18 C -0.131 4.131 19 C 0.004 3.996 20 C -0.193 4.193 21 N -0.252 5.252 22 N -0.203 5.203 23 N -0.204 5.204 24 N -0.256 5.256 25 C -0.127 4.127 26 C -0.100 4.100 27 H 0.105 0.895 28 H 0.160 0.840 29 H 0.137 0.863 30 H 0.075 0.925 31 H 0.227 0.773 32 H 0.228 0.772 33 H 0.224 0.776 34 H 0.175 0.825 35 H 0.098 0.902 36 H 0.100 0.900 37 H 0.250 0.750 38 H 0.105 0.895 39 H 0.088 0.912 40 H 0.163 0.837 41 H 0.133 0.867 42 H 0.140 0.860 43 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -9.915 39.311 11.535 42.151 hybrid contribution 0.143 -0.956 -2.460 2.644 sum -9.771 38.354 9.075 40.607 Atomic orbital electron populations 1.90702 1.15724 1.88269 1.51516 1.20950 0.87760 0.86238 0.74723 1.21671 0.98925 0.89878 1.06500 1.20381 0.96739 0.87743 1.05515 1.20915 1.00450 1.00146 0.86588 1.21962 0.97542 0.94726 0.93403 1.22262 0.91872 0.93512 1.00402 1.21712 0.99325 1.01501 0.86401 1.22947 0.97029 0.89238 0.98878 1.30226 1.07222 0.87382 0.49788 1.93422 1.82642 1.49743 1.24336 1.95046 1.80047 1.40148 1.34223 1.20904 0.99726 0.94506 0.85476 1.46062 1.11209 1.04868 1.74729 1.20069 0.92008 0.79652 1.03356 1.19871 0.99470 0.98268 0.92947 1.21107 0.95840 0.94981 0.99006 1.21147 0.98013 0.97233 0.96691 1.17848 0.94210 0.91865 0.95676 1.24672 1.04620 1.02724 0.87304 1.74776 1.12232 1.08276 1.29925 1.77860 1.18877 1.17581 1.05956 1.77873 1.18757 1.17725 1.06045 1.74794 1.12226 1.08466 1.30133 1.21206 0.97904 0.97111 0.96517 1.21150 0.95387 0.94572 0.98912 0.89514 0.84014 0.86281 0.92451 0.77275 0.77213 0.77600 0.82485 0.90216 0.89993 0.75035 0.89493 0.91180 0.83677 0.86694 0.86033 0.82260 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.58 -16.52 15.98 -3.03 -0.05 -16.57 16 2 C 0.52 10.52 7.83 87.66 0.69 11.21 16 3 C -0.13 -1.74 5.68 29.85 0.17 -1.57 16 4 C -0.07 -0.90 4.62 29.85 0.14 -0.76 16 5 C -0.08 -0.67 5.16 -19.70 -0.10 -0.77 16 6 C -0.06 0.19 9.68 22.26 0.22 0.41 16 7 C -0.06 0.46 10.04 22.34 0.22 0.69 16 8 C -0.07 0.20 10.04 22.25 0.22 0.42 16 9 C -0.08 -0.77 6.31 -19.70 -0.12 -0.90 16 10 C 0.26 4.31 9.97 22.75 0.23 4.54 16 11 O -0.67 -24.81 17.75 -128.58 -2.28 -27.09 16 12 O -0.55 -18.27 15.05 -128.58 -1.94 -20.20 16 13 C 0.08 1.33 7.74 71.18 0.55 1.88 16 14 N -0.72 -13.06 5.55 -466.79 -2.59 -15.65 16 15 C 0.17 3.54 5.79 85.63 0.50 4.04 16 16 C -0.10 -2.54 5.25 -19.83 -0.10 -2.64 16 17 C -0.09 -2.59 9.68 22.24 0.22 -2.38 16 18 C -0.11 -4.21 9.70 22.47 0.22 -4.00 16 19 C 0.01 0.33 5.88 -20.04 -0.12 0.22 16 20 C 0.09 4.93 7.93 137.43 1.09 6.02 16 21 N -0.39 -23.65 12.15 -52.23 -0.63 -24.28 16 22 N -0.21 -13.63 13.46 37.02 0.50 -13.13 16 23 N -0.21 -13.79 13.46 37.02 0.50 -13.29 16 24 N -0.39 -24.22 12.15 -52.23 -0.63 -24.86 16 25 C -0.11 -3.88 9.70 22.47 0.22 -3.66 16 26 C -0.08 -2.12 9.68 22.24 0.22 -1.90 16 27 H 0.09 1.50 8.14 -2.39 -0.02 1.48 16 28 H 0.14 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.12 1.05 8.01 -2.39 -0.02 1.03 16 30 H 0.06 1.36 7.30 -2.39 -0.02 1.35 16 31 H 0.21 -2.18 8.06 -2.91 -0.02 -2.21 16 32 H 0.21 -3.36 8.06 -2.91 -0.02 -3.38 16 33 H 0.21 -2.07 8.06 -2.91 -0.02 -2.10 16 34 H 0.34 11.74 9.30 -74.05 -0.69 11.06 16 35 H 0.08 1.14 8.14 -2.39 -0.02 1.12 16 36 H 0.08 1.15 8.14 -2.39 -0.02 1.13 16 37 H 0.41 6.11 8.46 -92.71 -0.78 5.33 16 38 H 0.09 1.67 8.08 -2.39 -0.02 1.65 16 39 H 0.07 1.57 8.08 -2.39 -0.02 1.55 16 40 H 0.15 3.45 8.06 -2.91 -0.02 3.43 16 41 H 0.11 4.68 7.89 -2.91 -0.02 4.65 16 42 H 0.12 4.58 7.88 -2.91 -0.02 4.56 16 43 H 0.16 2.94 8.06 -2.91 -0.02 2.92 16 Total: -1.00 -105.59 384.10 -4.48 -110.06 By element: Atomic # 1 Polarization: 35.96 SS G_CDS: -1.79 Total: 34.17 kcal Atomic # 6 Polarization: 6.41 SS G_CDS: 4.44 Total: 10.85 kcal Atomic # 7 Polarization: -88.35 SS G_CDS: -2.86 Total: -91.22 kcal Atomic # 8 Polarization: -59.60 SS G_CDS: -4.27 Total: -63.87 kcal Total: -105.59 -4.48 -110.06 kcal The number of atoms in the molecule is 43 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. REAL300019692507.mol2 44 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 246.841 kcal (2) G-P(sol) polarization free energy of solvation -105.587 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 141.254 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.478 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.065 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.776 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.53 seconds