Wall clock time and date at job start Mon Jan 13 2020 18:29:42 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 1.52994 * 1 3 3 C 1.52999 * 109.47202 * 2 1 4 4 C 1.53001 * 109.47350 * 120.00515 * 2 1 3 5 5 C 1.53003 * 109.47031 * 174.99915 * 4 2 1 6 6 N 1.46501 * 109.47111 * 294.99388 * 5 4 2 7 7 C 1.34768 * 119.99737 * 155.00062 * 6 5 4 8 8 O 1.21282 * 120.00461 * 0.02562 * 7 6 5 9 9 C 1.50701 * 120.00077 * 180.02562 * 7 6 5 10 10 C 1.53000 * 109.47422 * 180.02562 * 9 7 6 11 11 C 1.50701 * 109.47422 * 179.97438 * 10 9 7 12 12 C 1.38058 * 120.14382 * 264.98352 * 11 10 9 13 13 C 1.38396 * 120.05545 * 180.02562 * 12 11 10 14 14 C 1.38369 * 120.38123 * 0.02562 * 13 12 11 15 15 C 1.38042 * 120.04711 * 359.93016 * 14 13 12 16 16 C 1.39091 * 120.14181 * 84.99848 * 11 10 9 17 Xx 1.57031 * 132.97409 * 359.96533 * 16 11 10 18 17 O 1.42001 * 126.47573 * 359.97438 * 17 16 11 19 18 O 1.42102 * 107.03987 * 180.02562 * 17 16 11 20 19 C 1.42659 * 108.78940 * 359.97438 * 19 17 16 21 20 C 1.50704 * 109.46940 * 174.99809 * 5 4 2 22 21 N 1.32101 * 126.53826 * 74.68161 * 21 5 4 23 22 N 1.28934 * 107.64352 * 179.87131 * 22 21 5 24 23 N 1.28783 * 108.89506 * 0.40384 * 23 22 21 25 24 N 1.28943 * 108.88934 * 359.74690 * 24 23 22 26 25 H 1.09004 * 109.46979 * 299.99646 * 1 2 3 27 26 H 1.09003 * 109.47434 * 60.00057 * 1 2 3 28 27 H 1.09000 * 109.47281 * 180.02562 * 1 2 3 29 28 H 1.09006 * 109.47222 * 239.99875 * 2 1 3 30 29 H 1.08995 * 109.46726 * 300.00033 * 3 2 1 31 30 H 1.08995 * 109.47123 * 60.00325 * 3 2 1 32 31 H 1.09002 * 109.46989 * 180.02562 * 3 2 1 33 32 H 1.08995 * 109.47172 * 54.99515 * 4 2 1 34 33 H 1.09004 * 109.46736 * 294.99803 * 4 2 1 35 34 H 1.08994 * 109.47313 * 54.99768 * 5 4 2 36 35 H 0.96997 * 119.99760 * 335.00211 * 6 5 4 37 36 H 1.08998 * 109.47041 * 60.00364 * 9 7 6 38 37 H 1.09001 * 109.47411 * 300.00422 * 9 7 6 39 38 H 1.08998 * 109.46749 * 60.00144 * 10 9 7 40 39 H 1.09001 * 109.47138 * 300.00548 * 10 9 7 41 40 H 1.08002 * 119.97463 * 0.03878 * 12 11 10 42 41 H 1.08004 * 119.81170 * 179.97438 * 13 12 11 43 42 H 1.08005 * 119.96472 * 179.97438 * 14 13 12 44 43 H 0.96704 * 113.99732 * 180.02562 * 18 17 16 45 44 H 1.09002 * 109.50329 * 119.98732 * 20 19 17 46 45 H 1.09000 * 109.50480 * 240.06194 * 20 19 17 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7214 1.2492 5 6 3.5648 -0.8311 1.1878 6 7 3.9479 -1.6873 0.0624 7 6 5.1611 -1.5479 -0.5078 8 8 5.9359 -0.7141 -0.0890 9 6 5.5550 -2.4282 -1.6658 10 6 6.9702 -2.0679 -2.1221 11 6 7.3643 -2.9486 -3.2797 12 6 8.0865 -4.1041 -3.0574 13 6 8.4480 -4.9112 -4.1219 14 6 8.0902 -4.5677 -5.4136 15 6 7.3673 -3.4152 -5.6473 16 6 7.0024 -2.6007 -4.5769 17 8 5.6355 -0.3096 -4.4500 18 8 6.1513 -1.5808 -6.5839 19 6 6.8404 -2.7867 -6.9094 20 6 4.0774 -1.4304 2.4721 21 7 3.9985 -2.6982 2.8349 22 7 4.5521 -2.8081 3.9941 23 7 4.9663 -1.6481 4.3701 24 7 4.6860 -0.7870 3.4522 25 1 -0.3633 0.5138 0.8901 26 1 -0.3634 0.5138 -0.8900 27 1 -0.3634 -1.0276 0.0005 28 1 1.8933 -0.5139 -0.8900 29 1 1.6766 1.9562 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.1300 1.4424 -0.0005 32 1 1.6054 -1.7198 1.2951 33 1 1.7516 -0.1584 2.1369 34 1 3.9954 0.1610 1.0526 35 1 3.3284 -2.3544 -0.2723 36 1 4.8578 -2.2778 -2.4901 37 1 5.5290 -3.4723 -1.3539 38 1 7.6671 -2.2186 -1.2977 39 1 6.9966 -1.0238 -2.4339 40 1 8.3694 -4.3784 -2.0518 41 1 9.0133 -5.8140 -3.9434 42 1 8.3762 -5.2024 -6.2394 43 1 5.1790 0.3395 -5.0026 44 1 6.1541 -3.4768 -7.4004 45 1 7.6710 -2.5621 -7.5784 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019721267.mol2 46 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 18:29:42 Heat of formation + Delta-G solvation = 133.861317 kcal Electronic energy + Delta-G solvation = -30365.267052 eV Core-core repulsion = 26040.097413 eV Total energy + Delta-G solvation = -4325.169639 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.178 amu Computer time = 10.98 seconds Orbital eigenvalues (eV) -40.99953 -40.42301 -39.26722 -36.89107 -35.57234 -34.14436 -33.75892 -32.28097 -31.15988 -30.82807 -30.44301 -29.69480 -27.81286 -26.96724 -25.93524 -25.11351 -23.20842 -22.14891 -21.19030 -20.58651 -19.98497 -19.69350 -19.20287 -17.13830 -16.57445 -16.46631 -15.52324 -15.34384 -15.15376 -15.08208 -14.79939 -14.67557 -14.48229 -14.13451 -13.89286 -13.72344 -13.56316 -13.41220 -13.25811 -12.93373 -12.73470 -12.39437 -12.20852 -12.01597 -11.86781 -11.71157 -11.62546 -11.39810 -11.13828 -10.72226 -10.55961 -10.42414 -10.41446 -10.02467 -9.94636 -9.84052 -9.39116 -9.22221 -9.04335 -8.95779 -8.42563 -8.25248 -8.21821 -7.56404 -5.73770 -2.12005 0.23007 0.30886 2.67773 3.11110 3.49664 3.74069 3.77809 4.08772 4.23242 4.33159 4.44319 4.64802 4.67192 4.88817 4.99097 5.02047 5.05159 5.13654 5.18531 5.21612 5.26297 5.31900 5.37443 5.45135 5.53753 5.56994 5.72051 5.74456 5.75555 5.77570 5.88757 5.91430 5.94838 6.02209 6.04513 6.15284 6.23100 6.32129 6.34816 6.41597 6.61342 6.65743 6.95090 7.16832 7.58462 8.02716 8.10928 8.17111 8.70418 8.73858 11.46442 Molecular weight = 331.18amu Principal moments of inertia in cm(-1) A = 0.011965 B = 0.003424 C = 0.002851 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2339.631021 B = 8175.562558 C = 9818.055528 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.095 4.095 3 C -0.150 4.150 4 C -0.111 4.111 5 C 0.261 3.739 6 N -0.708 5.708 7 C 0.516 3.484 8 O -0.536 6.536 9 C -0.134 4.134 10 C -0.069 4.069 11 C -0.074 4.074 12 C -0.083 4.083 13 C -0.096 4.096 14 C -0.106 4.106 15 C -0.079 4.079 16 C 0.262 3.738 17 O -0.534 6.534 18 O -0.473 6.473 19 C 0.094 3.906 20 C 0.047 3.953 21 N -0.383 5.383 22 N -0.202 5.202 23 N -0.199 5.199 24 N -0.379 5.379 25 H 0.053 0.947 26 H 0.051 0.949 27 H 0.053 0.947 28 H 0.070 0.930 29 H 0.050 0.950 30 H 0.054 0.946 31 H 0.059 0.941 32 H 0.070 0.930 33 H 0.075 0.925 34 H 0.096 0.904 35 H 0.396 0.604 36 H 0.096 0.904 37 H 0.094 0.906 38 H 0.095 0.905 39 H 0.101 0.899 40 H 0.165 0.835 41 H 0.153 0.847 42 H 0.160 0.840 43 H 0.353 0.647 44 H 0.067 0.933 45 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.535 -6.642 -21.931 23.055 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 -0.202 4.202 2 C -0.114 4.114 3 C -0.207 4.207 4 C -0.150 4.150 5 C 0.153 3.847 6 N -0.358 5.358 7 C 0.302 3.698 8 O -0.413 6.413 9 C -0.174 4.174 10 C -0.107 4.107 11 C -0.074 4.074 12 C -0.101 4.101 13 C -0.114 4.114 14 C -0.124 4.124 15 C -0.080 4.080 16 C 0.247 3.753 17 O -0.367 6.367 18 O -0.413 6.413 19 C 0.012 3.988 20 C -0.236 4.236 21 N -0.248 5.248 22 N -0.194 5.194 23 N -0.191 5.191 24 N -0.244 5.244 25 H 0.072 0.928 26 H 0.070 0.930 27 H 0.072 0.928 28 H 0.088 0.912 29 H 0.069 0.931 30 H 0.074 0.926 31 H 0.078 0.922 32 H 0.088 0.912 33 H 0.094 0.906 34 H 0.114 0.886 35 H 0.230 0.770 36 H 0.115 0.885 37 H 0.113 0.887 38 H 0.114 0.886 39 H 0.119 0.881 40 H 0.182 0.818 41 H 0.170 0.830 42 H 0.177 0.823 43 H 0.190 0.810 44 H 0.084 0.916 45 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 3.674 -6.724 -20.263 21.663 hybrid contribution -1.118 0.706 -1.275 1.837 sum 2.556 -6.018 -21.538 22.509 Atomic orbital electron populations 1.21826 0.95451 1.01514 1.01423 1.21123 0.95319 0.96574 0.98378 1.21894 1.01733 0.95819 1.01258 1.21862 0.93872 1.01229 0.98083 1.18639 0.93133 0.93024 0.79870 1.45864 1.16726 1.39355 1.33881 1.20283 0.81816 0.84151 0.83599 1.90728 1.50421 1.36121 1.63989 1.21614 0.97109 1.00731 0.97934 1.20477 0.96788 0.99527 0.93881 1.20729 0.97361 0.96114 0.93213 1.21311 0.96978 0.90323 1.01498 1.21517 0.98258 1.00200 0.91414 1.21077 0.97902 0.94667 0.98730 1.23331 0.97882 0.93284 0.93487 1.30586 0.90358 0.62806 0.91571 1.93517 1.78915 1.42529 1.21710 1.94967 1.75176 1.35717 1.35432 1.20541 0.96631 0.91276 0.90367 1.25420 1.08088 0.90788 0.99304 1.74516 1.22351 1.18810 1.09136 1.77899 1.15161 1.19709 1.06621 1.77940 1.22379 0.95732 1.23068 1.74627 1.18037 1.30436 1.01302 0.92767 0.92990 0.92805 0.91206 0.93139 0.92640 0.92160 0.91159 0.90592 0.88614 0.76992 0.88523 0.88730 0.88646 0.88079 0.81770 0.82980 0.82260 0.80979 0.91596 0.91655 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 121. 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 -1.73 9.19 37.15 0.34 -1.39 16 2 C -0.10 -1.34 2.86 -90.62 -0.26 -1.60 16 3 C -0.15 -2.14 8.95 37.16 0.33 -1.81 16 4 C -0.11 -1.97 4.20 -26.73 -0.11 -2.08 16 5 C 0.26 5.61 2.38 -69.08 -0.16 5.45 16 6 N -0.71 -13.00 4.43 -54.93 -0.24 -13.24 16 7 C 0.52 9.71 7.79 -10.99 -0.09 9.63 16 8 O -0.54 -12.51 15.64 5.56 0.09 -12.43 16 9 C -0.13 -1.81 5.68 -27.88 -0.16 -1.97 16 10 C -0.07 -0.89 4.62 -27.88 -0.13 -1.02 16 11 C -0.07 -0.73 5.16 -104.37 -0.54 -1.27 16 12 C -0.08 -0.55 9.68 -39.59 -0.38 -0.93 16 13 C -0.10 -0.43 10.04 -39.47 -0.40 -0.83 16 14 C -0.11 -0.54 10.04 -39.60 -0.40 -0.93 16 15 C -0.08 -0.69 6.31 -104.36 -0.66 -1.35 16 16 C 0.26 2.99 9.97 -38.85 -0.39 2.61 16 17 O -0.53 -8.83 17.75 -56.57 -1.00 -9.84 16 18 O -0.47 -7.61 15.05 -56.57 -0.85 -8.46 16 19 C 0.09 0.99 7.74 35.92 0.28 1.27 16 20 C 0.05 1.32 7.16 -156.72 -1.12 0.20 16 21 N -0.38 -11.34 12.43 32.44 0.40 -10.94 16 22 N -0.20 -6.49 13.47 60.35 0.81 -5.67 16 23 N -0.20 -6.52 13.47 60.35 0.81 -5.71 16 24 N -0.38 -11.91 12.43 32.44 0.40 -11.51 16 25 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 26 H 0.05 0.55 8.14 -51.93 -0.42 0.13 16 27 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 28 H 0.07 0.95 7.62 -51.93 -0.40 0.56 16 29 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 30 H 0.05 0.77 8.14 -51.93 -0.42 0.35 16 31 H 0.06 0.98 6.46 -51.93 -0.34 0.64 16 32 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 33 H 0.08 1.43 8.14 -51.93 -0.42 1.01 16 34 H 0.10 2.21 5.78 -51.93 -0.30 1.91 16 35 H 0.40 6.06 8.60 -40.82 -0.35 5.71 16 36 H 0.10 1.22 8.14 -51.93 -0.42 0.80 16 37 H 0.09 1.09 8.14 -51.93 -0.42 0.67 16 38 H 0.10 1.23 8.01 -51.93 -0.42 0.82 16 39 H 0.10 1.56 7.30 -51.93 -0.38 1.18 16 40 H 0.16 0.82 8.06 -52.49 -0.42 0.40 16 41 H 0.15 0.23 8.06 -52.48 -0.42 -0.20 16 42 H 0.16 0.31 8.06 -52.48 -0.42 -0.11 16 43 H 0.35 4.84 9.30 45.56 0.42 5.26 16 44 H 0.07 0.59 8.14 -51.93 -0.42 0.16 16 45 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 LS Contribution 383.26 15.07 5.78 5.78 Total: -1.00 -41.86 383.26 -5.32 -47.18 By element: Atomic # 1 Polarization: 28.54 SS G_CDS: -7.67 Total: 20.87 kcal Atomic # 6 Polarization: 7.80 SS G_CDS: -3.84 Total: 3.96 kcal Atomic # 7 Polarization: -49.25 SS G_CDS: 2.19 Total: -47.06 kcal Atomic # 8 Polarization: -28.95 SS G_CDS: -1.77 Total: -30.72 kcal Total LS contribution 5.78 Total: 5.78 kcal Total: -41.86 -5.32 -47.18 kcal The number of atoms in the molecule is 45 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. REAL300019721267.mol2 46 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 181.044 kcal (2) G-P(sol) polarization free energy of solvation -41.865 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 139.179 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.317 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.182 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.861 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.98 seconds