Wall clock time and date at job start Wed Jan 15 2020 15:22:38 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52999 * 1 3 3 H 1.08997 * 109.46828 * 2 1 4 4 C 1.53006 * 109.46811 * 240.00037 * 2 1 3 5 5 N 1.46500 * 109.46998 * 184.99974 * 4 2 1 6 6 C 1.34769 * 120.00237 * 180.02562 * 5 4 2 7 7 O 1.21282 * 119.99854 * 359.97438 * 6 5 4 8 8 C 1.50702 * 120.00461 * 180.02562 * 6 5 4 9 9 C 1.52996 * 109.47592 * 179.97438 * 8 6 5 10 10 O 1.42660 * 109.50259 * 294.22709 * 9 8 6 11 Xx 1.42025 * 108.83051 * 239.99727 * 10 9 8 12 11 O 1.41999 * 126.48879 * 180.02562 * 11 10 9 13 12 C 1.57025 * 107.02921 * 0.03574 * 11 10 9 14 13 C 1.39093 * 132.97045 * 179.97438 * 13 11 10 15 14 C 1.38063 * 119.71432 * 180.02562 * 14 13 11 16 15 C 1.38398 * 120.05260 * 359.97438 * 15 14 13 17 16 C 1.38367 * 120.38237 * 359.97438 * 16 15 14 18 17 C 1.37975 * 120.07674 * 0.03602 * 17 16 15 19 18 N 1.46493 * 109.47168 * 120.00117 * 2 1 3 20 19 C 1.34775 * 120.00149 * 275.00045 * 19 2 1 21 20 O 1.21592 * 119.99680 * 359.97438 * 20 19 2 22 21 C 1.47511 * 120.00308 * 180.02562 * 20 19 2 23 22 N 1.31172 * 122.57678 * 0.02562 * 22 20 19 24 23 S 1.56195 * 108.93508 * 180.02562 * 23 22 20 25 24 N 1.69337 * 97.40063 * 359.97438 * 24 23 22 26 25 C 1.30927 * 106.29988 * 359.73102 * 25 24 23 27 26 O 1.35784 * 123.74297 * 180.21627 * 26 25 24 28 27 H 1.09002 * 109.46911 * 299.99883 * 1 2 3 29 28 H 1.09009 * 109.47170 * 60.00031 * 1 2 3 30 29 H 1.09001 * 109.47273 * 179.97438 * 1 2 3 31 30 H 1.08993 * 109.46955 * 305.00200 * 4 2 1 32 31 H 1.09000 * 109.47050 * 65.00029 * 4 2 1 33 32 H 0.97010 * 119.99909 * 359.97438 * 5 4 2 34 33 H 1.08996 * 109.47077 * 300.00146 * 8 6 5 35 34 H 1.09004 * 109.46818 * 59.99313 * 8 6 5 36 35 H 1.08998 * 109.49523 * 54.29692 * 9 8 6 37 36 H 0.96702 * 114.00380 * 0.02562 * 12 11 10 38 37 H 1.08004 * 120.14388 * 0.04119 * 14 13 11 39 38 H 1.07989 * 119.97740 * 179.97438 * 15 14 13 40 39 H 1.07997 * 119.80980 * 180.02562 * 16 15 14 41 40 H 1.08003 * 119.96394 * 180.02562 * 17 16 15 42 41 H 0.97003 * 120.00120 * 95.00139 * 19 2 1 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 1 1.8933 1.0277 0.0000 4 6 2.0399 -0.7213 -1.2493 5 7 3.5000 -0.8264 -1.1907 6 6 4.1730 -1.4283 -2.1912 7 8 3.5699 -1.8833 -3.1400 8 6 5.6749 -1.5370 -2.1307 9 6 6.1849 -2.2581 -3.3800 10 8 5.7241 -3.6082 -3.3720 11 8 6.8189 -5.8959 -3.3703 12 6 8.1298 -3.5689 -3.3857 13 6 9.4917 -3.8518 -3.3920 14 6 10.4055 -2.8169 -3.4002 15 6 9.9664 -1.5045 -3.4027 16 6 8.6123 -1.2196 -3.3976 17 6 7.6899 -2.2456 -3.3891 18 7 2.0183 -0.6906 1.1961 19 6 2.1470 -0.0183 2.3571 20 8 1.8583 1.1616 2.4116 21 6 2.6393 -0.7135 3.5614 22 7 2.9665 -1.9838 3.5594 23 16 3.4419 -2.3869 4.9916 24 7 3.2415 -0.8725 5.7223 25 6 2.7985 -0.0694 4.7879 26 8 2.5198 1.2437 4.9919 27 1 -0.3633 0.5138 0.8900 28 1 -0.3634 0.5139 -0.8901 29 1 -0.3634 -1.0277 -0.0005 30 1 1.6053 -1.7197 -1.2952 31 1 1.7515 -0.1583 -2.1370 32 1 3.9824 -0.4622 -0.4320 33 1 6.1098 -0.5387 -2.0840 34 1 5.9628 -2.1005 -1.2432 35 1 5.8119 -1.7516 -4.2701 36 1 5.9276 -6.2709 -3.3643 37 1 9.8328 -4.8765 -3.3907 38 1 11.4638 -3.0317 -3.4047 39 1 10.6846 -0.6980 -3.4096 40 1 8.2771 -0.1929 -3.4000 41 1 2.2490 -1.6318 1.1525 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300033129728.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:22:38 Heat of formation + Delta-G solvation = 60.371914 kcal Electronic energy + Delta-G solvation = -31344.011206 eV Core-core repulsion = 26587.491557 eV Total energy + Delta-G solvation = -4756.519649 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 5.46 seconds Orbital eigenvalues (eV) -40.33445 -39.89942 -39.36810 -37.93434 -36.23238 -35.55160 -33.65339 -32.83761 -31.91591 -31.75496 -31.02176 -30.89495 -30.18032 -29.84440 -26.42375 -25.61856 -24.37670 -22.82724 -21.88297 -21.29173 -20.36145 -20.09886 -19.13682 -17.88660 -17.59920 -17.11437 -16.51783 -16.31079 -16.15221 -15.80416 -15.39609 -15.34514 -14.89411 -14.46326 -14.42327 -14.25129 -13.95023 -13.66633 -13.55761 -13.47062 -13.24746 -13.08682 -12.94877 -12.78979 -12.65649 -12.28163 -11.94167 -11.91021 -11.61844 -11.57832 -10.99351 -10.61461 -10.58969 -10.26667 -10.07255 -9.89812 -9.83017 -9.53515 -9.32623 -9.22066 -9.08011 -8.81234 -8.74161 -8.67211 -7.79060 -6.40649 -5.71391 -1.95798 0.29778 0.34678 1.35150 2.47223 2.69403 2.73624 3.07657 3.12291 3.39282 3.55869 3.77339 3.89276 4.14452 4.32604 4.35259 4.37875 4.59905 4.66509 4.76905 4.94788 4.99306 5.07951 5.12151 5.25437 5.28865 5.34602 5.46573 5.49324 5.54584 5.57703 5.71497 5.75352 5.76130 5.78393 5.83516 6.07863 6.23315 6.41684 6.46520 6.47925 6.78480 7.47187 7.52466 7.83310 8.23175 8.25166 8.77111 9.07222 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009519 B = 0.002473 C = 0.002234 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2940.764063 B =11319.141153 C =12532.522873 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.133 3.867 3 H 0.095 0.905 4 C 0.115 3.885 5 N -0.732 5.732 6 C 0.519 3.481 7 O -0.530 6.530 8 C -0.160 4.160 9 C 0.136 3.864 10 O -0.402 6.402 11 O -0.619 6.619 12 C 0.241 3.759 13 C -0.125 4.125 14 C -0.084 4.084 15 C -0.108 4.108 16 C -0.096 4.096 17 C -0.080 4.080 18 N -0.726 5.726 19 C 0.604 3.396 20 O -0.500 6.500 21 C -0.039 4.039 22 N -0.501 5.501 23 S 0.438 5.562 24 N -0.588 5.588 25 C 0.379 3.621 26 O -0.623 6.623 27 H 0.069 0.931 28 H 0.066 0.934 29 H 0.059 0.941 30 H 0.073 0.927 31 H 0.081 0.919 32 H 0.404 0.596 33 H 0.096 0.904 34 H 0.101 0.899 35 H 0.092 0.908 36 H 0.343 0.657 37 H 0.161 0.839 38 H 0.158 0.842 39 H 0.149 0.851 40 H 0.157 0.843 41 H 0.405 0.595 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.482 -3.239 -17.197 22.091 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 -0.220 4.220 2 C 0.027 3.973 3 H 0.113 0.887 4 C -0.010 4.010 5 N -0.385 5.385 6 C 0.305 3.695 7 O -0.406 6.406 8 C -0.200 4.200 9 C 0.072 3.928 10 O -0.340 6.340 11 O -0.449 6.449 12 C 0.224 3.776 13 C -0.143 4.143 14 C -0.102 4.102 15 C -0.126 4.126 16 C -0.114 4.114 17 C -0.081 4.081 18 N -0.382 5.382 19 C 0.386 3.614 20 O -0.371 6.371 21 C -0.229 4.229 22 N -0.348 5.348 23 S 0.474 5.526 24 N -0.466 5.466 25 C 0.161 3.839 26 O -0.531 6.531 27 H 0.089 0.911 28 H 0.085 0.915 29 H 0.078 0.922 30 H 0.092 0.908 31 H 0.100 0.900 32 H 0.238 0.762 33 H 0.114 0.886 34 H 0.119 0.881 35 H 0.109 0.891 36 H 0.178 0.822 37 H 0.179 0.821 38 H 0.175 0.825 39 H 0.166 0.834 40 H 0.175 0.825 41 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 13.838 -3.758 -17.096 22.313 hybrid contribution -1.093 0.294 -0.273 1.165 sum 12.745 -3.464 -17.369 21.820 Atomic orbital electron populations 1.22122 0.94240 1.02581 1.03050 1.21152 0.95019 0.97799 0.83289 0.88701 1.21668 0.80225 1.01535 0.97524 1.46010 1.07683 1.60633 1.24175 1.20394 0.89722 0.77171 0.82179 1.90727 1.70160 1.46415 1.33276 1.22305 0.93242 1.02634 1.01839 1.19924 0.85555 0.91046 0.96305 1.95041 1.30415 1.12686 1.95837 1.93489 1.25152 1.26249 1.99972 1.31024 0.75680 0.68254 1.02600 1.21640 0.87971 1.03193 1.01465 1.21197 0.99017 0.90205 0.99811 1.21460 0.95614 0.97428 0.98109 1.21133 0.91863 0.98991 0.99420 1.23171 0.97107 0.87734 1.00116 1.45986 1.68857 1.14473 1.08885 1.17010 0.77482 0.85774 0.81149 1.90826 1.48008 1.14645 1.83645 1.23012 1.11049 0.89544 0.99313 1.72175 1.16212 1.17743 1.28637 1.81596 1.55137 1.22452 0.93375 1.77527 1.40867 1.01110 1.27078 1.20880 0.85249 0.93002 0.84742 1.93951 1.64433 1.05986 1.88681 0.91150 0.91471 0.92157 0.90833 0.90039 0.76161 0.88556 0.88098 0.89121 0.82176 0.82111 0.82501 0.83369 0.82514 0.75908 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 59. 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 -0.16 -2.02 9.48 37.16 0.35 -1.67 16 2 C 0.13 1.80 2.73 -67.93 -0.19 1.61 16 3 H 0.09 1.37 7.58 -51.93 -0.39 0.98 16 4 C 0.11 1.40 5.23 -4.04 -0.02 1.38 16 5 N -0.73 -9.15 5.39 -60.29 -0.32 -9.47 16 6 C 0.52 7.34 7.71 -10.99 -0.08 7.26 16 7 O -0.53 -9.54 15.44 -8.08 -0.12 -9.66 16 8 C -0.16 -1.80 5.39 -27.88 -0.15 -1.95 16 9 C 0.14 1.74 3.12 -27.98 -0.09 1.65 16 10 O -0.40 -7.30 13.97 -63.29 -0.88 -8.19 16 11 O -0.62 -11.47 18.54 -56.58 -1.05 -12.52 16 12 C 0.24 2.66 10.27 -38.81 -0.40 2.27 16 13 C -0.12 -0.88 10.09 -39.33 -0.40 -1.27 16 14 C -0.08 -0.32 10.04 -39.59 -0.40 -0.72 16 15 C -0.11 -0.38 10.04 -39.47 -0.40 -0.78 16 16 C -0.10 -0.51 10.04 -39.63 -0.40 -0.91 16 17 C -0.08 -0.75 5.57 -104.36 -0.58 -1.33 16 18 N -0.73 -11.96 4.51 -54.86 -0.25 -12.20 16 19 C 0.60 13.38 7.77 -12.48 -0.10 13.28 16 20 O -0.50 -12.80 15.38 -13.00 -0.20 -13.00 16 21 C -0.04 -0.95 6.69 -83.92 -0.56 -1.51 16 22 N -0.50 -10.66 10.83 24.02 0.26 -10.40 16 23 S 0.44 8.96 24.20 -107.50 -2.60 6.36 16 24 N -0.59 -15.68 12.18 28.50 0.35 -15.33 16 25 C 0.38 10.98 8.19 -17.49 -0.14 10.83 16 26 O -0.62 -21.10 17.64 -37.35 -0.66 -21.76 16 27 H 0.07 1.06 8.14 -51.93 -0.42 0.63 16 28 H 0.07 0.68 8.14 -51.92 -0.42 0.26 16 29 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 30 H 0.07 0.95 8.14 -51.93 -0.42 0.52 16 31 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 32 H 0.40 4.76 8.14 -40.82 -0.33 4.42 16 33 H 0.10 0.73 8.14 -51.93 -0.42 0.31 16 34 H 0.10 1.15 8.14 -51.93 -0.42 0.73 16 35 H 0.09 1.17 7.93 -51.93 -0.41 0.76 16 36 H 0.34 5.62 9.30 45.56 0.42 6.04 16 37 H 0.16 0.96 8.06 -52.48 -0.42 0.53 16 38 H 0.16 0.11 8.06 -52.49 -0.42 -0.31 16 39 H 0.15 0.10 8.06 -52.49 -0.42 -0.32 16 40 H 0.16 0.45 8.06 -52.48 -0.42 0.02 16 41 H 0.41 6.35 8.09 -40.82 -0.33 6.02 16 LS Contribution 380.71 15.07 5.74 5.74 Total: -1.00 -41.89 380.71 -8.99 -50.88 By element: Atomic # 1 Polarization: 27.10 SS G_CDS: -5.70 Total: 21.41 kcal Atomic # 6 Polarization: 31.69 SS G_CDS: -3.55 Total: 28.14 kcal Atomic # 7 Polarization: -47.44 SS G_CDS: 0.03 Total: -47.41 kcal Atomic # 8 Polarization: -62.21 SS G_CDS: -2.92 Total: -65.12 kcal Atomic # 16 Polarization: 8.96 SS G_CDS: -2.60 Total: 6.36 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -41.89 -8.99 -50.88 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. REAL300033129728.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 111.251 kcal (2) G-P(sol) polarization free energy of solvation -41.891 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.360 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 60.372 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.46 seconds