Wall clock time and date at job start Mon Jan 13 2020 19:02:56 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 N 1.46497 * 1 3 3 C 1.46501 * 120.00112 * 2 1 4 4 C 1.50699 * 109.47157 * 94.60618 * 3 2 1 5 5 C 1.37960 * 120.06017 * 354.77333 * 4 3 2 6 6 C 1.38391 * 120.11785 * 179.72218 * 5 4 3 7 7 C 1.38346 * 120.24536 * 0.55046 * 6 5 4 8 8 C 1.37998 * 120.12316 * 359.72907 * 7 6 5 9 9 C 1.39367 * 119.87640 * 359.97438 * 8 7 6 10 Xx 1.56996 * 120.12133 * 180.02562 * 9 8 7 11 10 O 1.43468 * 127.55659 * 184.76352 * 10 9 8 12 11 C 1.43951 * 104.84844 * 219.55662 * 11 10 9 13 12 C 1.53007 * 110.52962 * 217.70540 * 12 11 10 14 13 C 1.53001 * 110.31894 * 95.38790 * 12 11 10 15 14 C 1.54234 * 104.73829 * 336.59953 * 12 11 10 16 15 C 1.53000 * 110.39311 * 241.00904 * 15 12 11 17 16 C 1.52997 * 110.48879 * 118.67121 * 15 12 11 18 17 O 1.43477 * 127.55450 * 5.08087 * 10 9 8 19 18 C 1.34775 * 120.00088 * 180.02562 * 2 1 3 20 19 O 1.21285 * 119.99941 * 185.27757 * 19 2 1 21 20 C 1.50703 * 120.00365 * 5.27349 * 19 2 1 22 21 C 1.52997 * 109.47340 * 174.80127 * 21 19 2 23 22 C 1.50702 * 109.47037 * 184.92591 * 22 21 19 24 23 N 1.32094 * 126.53889 * 269.69136 * 23 22 21 25 24 N 1.28939 * 107.64693 * 179.87357 * 24 23 22 26 25 N 1.28788 * 108.88942 * 0.39097 * 25 24 23 27 26 N 1.28935 * 108.89418 * 359.75688 * 26 25 24 28 27 H 1.08999 * 109.47130 * 90.00235 * 1 2 3 29 28 H 1.09005 * 109.47120 * 209.99905 * 1 2 3 30 29 H 1.08999 * 109.47273 * 329.99516 * 1 2 3 31 30 H 1.09003 * 109.46824 * 334.60818 * 3 2 1 32 31 H 1.08999 * 109.47594 * 214.60803 * 3 2 1 33 32 H 1.08002 * 119.93779 * 359.97438 * 5 4 3 34 33 H 1.08007 * 119.87273 * 180.28009 * 6 5 4 35 34 H 1.08006 * 119.93796 * 179.74630 * 7 6 5 36 35 H 1.08001 * 120.06002 * 179.97438 * 8 7 6 37 36 H 1.09003 * 109.46726 * 175.40419 * 13 12 11 38 37 H 1.08993 * 109.47089 * 295.40380 * 13 12 11 39 38 H 1.08996 * 109.46876 * 55.40686 * 13 12 11 40 39 H 1.08993 * 109.46900 * 309.29123 * 14 12 11 41 40 H 1.09006 * 109.46671 * 69.28371 * 14 12 11 42 41 H 1.08997 * 109.47521 * 189.28481 * 14 12 11 43 42 H 1.08994 * 109.46987 * 176.73058 * 16 15 12 44 43 H 1.08997 * 109.47489 * 296.73578 * 16 15 12 45 44 H 1.09004 * 109.46507 * 56.73533 * 16 15 12 46 45 H 1.09007 * 109.47001 * 303.21633 * 17 15 12 47 46 H 1.09000 * 109.47019 * 63.20821 * 17 15 12 48 47 H 1.08991 * 109.47565 * 183.21510 * 17 15 12 49 48 H 1.09004 * 109.46914 * 294.80474 * 21 19 2 50 49 H 1.09004 * 109.46548 * 54.79818 * 21 19 2 51 50 H 1.08994 * 109.47398 * 304.92755 * 22 21 19 52 51 H 1.08995 * 109.46787 * 64.92930 * 22 21 19 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.5475 1.6467 1.4162 5 6 2.0811 0.8875 2.4695 6 6 2.4065 1.2302 3.7702 7 6 3.1911 2.3413 4.0226 8 6 3.6583 3.1112 2.9769 9 6 3.3388 2.7672 1.6647 10 8 3.5628 3.4894 -0.9232 11 6 4.8069 3.7415 -1.6020 12 6 4.5629 4.5129 -2.9006 13 6 5.5296 2.4247 -1.8932 14 6 5.6263 4.5972 -0.6145 15 6 5.9488 5.9601 -1.2304 16 6 6.9152 3.8733 -0.2202 17 8 4.7668 4.7551 0.5339 18 6 2.1389 -1.1672 -0.0005 19 8 3.3479 -1.1694 0.0961 20 6 1.3902 -2.4695 -0.1211 21 6 2.3887 -3.6240 -0.2263 22 6 1.6441 -4.9117 -0.4680 23 7 1.1905 -5.7426 0.4532 24 7 0.6110 -6.7212 -0.1544 25 7 0.6957 -6.5316 -1.4254 26 7 1.3257 -5.4276 -1.6418 27 1 -0.3633 0.0000 -1.0277 28 1 -0.3633 -0.8900 0.5138 29 1 -0.3634 0.8899 0.5139 30 1 1.5751 2.0476 -0.4407 31 1 3.1117 1.1605 -0.5836 32 1 1.4643 0.0218 2.2783 33 1 2.0430 0.6303 4.5915 34 1 3.4386 2.6066 5.0399 35 1 4.2703 3.9787 3.1751 36 1 5.5194 4.7654 -3.3584 37 1 3.9835 3.8953 -3.5867 38 1 4.0122 5.4277 -2.6818 39 1 5.5877 1.8326 -0.9800 40 1 4.9796 1.8686 -2.6524 41 1 6.5362 2.6349 -2.2547 42 1 6.4768 6.5731 -0.5001 43 1 6.5767 5.8218 -2.1105 44 1 5.0223 6.4565 -1.5194 45 1 6.6699 2.8990 0.2026 46 1 7.5411 3.7392 -1.1025 47 1 7.4528 4.4656 0.5201 48 1 0.7629 -2.6108 0.7591 49 1 0.7646 -2.4477 -1.0134 50 1 3.0725 -3.4386 -1.0546 51 1 2.9549 -3.7004 0.7020 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) 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 REAL300020218536.mol2 52 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 19:02:56 Heat of formation + Delta-G solvation = 167.954070 kcal Electronic energy + Delta-G solvation = -35184.318264 eV Core-core repulsion = 30549.551759 eV Total energy + Delta-G solvation = -4634.766505 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 359.210 amu Computer time = 6.75 seconds Orbital eigenvalues (eV) -41.01698 -40.41320 -39.14163 -38.68628 -35.81689 -33.47204 -33.37805 -32.12728 -31.26521 -31.00126 -30.50193 -29.32646 -29.06408 -28.93477 -27.53498 -26.21077 -25.82865 -23.91199 -22.60530 -22.46184 -21.66947 -20.55199 -19.44597 -18.93683 -18.03193 -17.20105 -16.86817 -16.32274 -16.05565 -15.62735 -15.57202 -15.24116 -14.91386 -14.77938 -14.21763 -14.04470 -13.92611 -13.66335 -13.57601 -13.28236 -13.19283 -12.97014 -12.94240 -12.70524 -12.69634 -12.57047 -12.54318 -12.33254 -12.26199 -12.18300 -11.77605 -11.63359 -11.61077 -11.55463 -11.35714 -11.29732 -11.13222 -10.89174 -9.85026 -9.68805 -9.61911 -9.47540 -9.33976 -9.16583 -8.87566 -8.85920 -8.52163 -8.30200 -8.29870 -7.60093 -4.89375 -1.77941 0.61600 0.66223 2.72259 2.86086 3.06037 4.11746 4.26807 4.29649 4.35773 4.47095 4.57558 4.58808 4.63468 4.67461 4.70430 4.71642 4.79813 4.89273 4.94904 4.99993 5.18839 5.21661 5.24858 5.27023 5.31063 5.34767 5.40134 5.44251 5.47934 5.56313 5.59398 5.59912 5.61470 5.67687 5.70457 5.71762 5.78176 5.82627 5.87397 5.91547 5.97363 6.02746 6.09133 6.14627 6.23263 6.35333 6.37715 6.43418 6.73215 6.94718 7.29224 7.57668 8.05352 8.13216 8.25618 8.65206 11.41093 Molecular weight = 359.21amu Principal moments of inertia in cm(-1) A = 0.011939 B = 0.002670 C = 0.002380 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2344.729237 B =10484.994918 C =11763.550562 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.073 3.927 2 N -0.628 5.628 3 C 0.168 3.832 4 C -0.088 4.088 5 C -0.076 4.076 6 C -0.119 4.119 7 C -0.092 4.092 8 C -0.118 4.118 9 C 0.209 3.791 10 O -0.476 6.476 11 C 0.149 3.851 12 C -0.144 4.144 13 C -0.156 4.156 14 C 0.151 3.849 15 C -0.143 4.143 16 C -0.156 4.156 17 O -0.492 6.492 18 C 0.516 3.484 19 O -0.528 6.528 20 C -0.126 4.126 21 C 0.017 3.983 22 C 0.053 3.947 23 N -0.389 5.389 24 N -0.200 5.200 25 N -0.199 5.199 26 N -0.389 5.389 27 H 0.061 0.939 28 H 0.078 0.922 29 H 0.071 0.929 30 H 0.105 0.895 31 H 0.110 0.890 32 H 0.152 0.848 33 H 0.147 0.853 34 H 0.153 0.847 35 H 0.159 0.841 36 H 0.065 0.935 37 H 0.071 0.929 38 H 0.069 0.931 39 H 0.069 0.931 40 H 0.072 0.928 41 H 0.065 0.935 42 H 0.069 0.931 43 H 0.065 0.935 44 H 0.070 0.930 45 H 0.068 0.932 46 H 0.065 0.935 47 H 0.068 0.932 48 H 0.093 0.907 49 H 0.093 0.907 50 H 0.073 0.927 51 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.607 28.219 5.902 29.577 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 -0.070 4.070 2 N -0.363 5.363 3 C 0.046 3.954 4 C -0.089 4.089 5 C -0.093 4.093 6 C -0.137 4.137 7 C -0.110 4.110 8 C -0.135 4.135 9 C 0.204 3.796 10 O -0.410 6.410 11 C 0.086 3.914 12 C -0.201 4.201 13 C -0.213 4.213 14 C 0.089 3.911 15 C -0.200 4.200 16 C -0.213 4.213 17 O -0.426 6.426 18 C 0.306 3.694 19 O -0.403 6.403 20 C -0.167 4.167 21 C -0.025 4.025 22 C -0.229 4.229 23 N -0.254 5.254 24 N -0.191 5.191 25 N -0.191 5.191 26 N -0.253 5.253 27 H 0.080 0.920 28 H 0.097 0.903 29 H 0.090 0.910 30 H 0.123 0.877 31 H 0.128 0.872 32 H 0.169 0.831 33 H 0.165 0.835 34 H 0.170 0.830 35 H 0.176 0.824 36 H 0.084 0.916 37 H 0.090 0.910 38 H 0.088 0.912 39 H 0.088 0.912 40 H 0.090 0.910 41 H 0.084 0.916 42 H 0.088 0.912 43 H 0.084 0.916 44 H 0.088 0.912 45 H 0.087 0.913 46 H 0.084 0.916 47 H 0.087 0.913 48 H 0.111 0.889 49 H 0.112 0.888 50 H 0.092 0.908 51 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 6.174 27.183 6.229 28.563 hybrid contribution 0.716 1.168 -0.484 1.453 sum 6.890 28.352 5.745 29.737 Atomic orbital electron populations 1.21908 0.79017 1.03352 1.02676 1.48082 1.07278 1.05774 1.75135 1.20356 0.99345 0.85184 0.90531 1.20988 0.96768 0.91911 0.99282 1.21332 0.99607 0.98638 0.89761 1.21560 0.97728 0.97040 0.97366 1.21356 0.97943 0.94318 0.97354 1.21695 1.02320 1.02717 0.86783 1.31482 0.93588 0.83097 0.71438 1.94984 1.24901 1.81494 1.39595 1.23546 0.89745 0.90983 0.87129 1.22451 1.02080 1.01307 0.94303 1.22582 1.00454 0.95563 1.02731 1.23528 0.88048 0.90534 0.89018 1.22435 1.02179 0.94496 1.00895 1.22532 0.95354 1.01801 1.01598 1.95074 1.43836 1.71024 1.32666 1.21120 0.88112 0.85304 0.74870 1.90691 1.14307 1.87241 1.48065 1.21687 0.99826 0.90918 1.04315 1.19047 0.94514 0.86520 1.02389 1.25210 1.08545 1.00709 0.88464 1.74600 1.16325 1.02831 1.31675 1.77929 1.20322 1.19942 1.00936 1.77933 1.18248 1.11489 1.11423 1.74620 1.17319 1.06771 1.26633 0.91998 0.90312 0.91010 0.87727 0.87201 0.83090 0.83530 0.82970 0.82386 0.91588 0.91016 0.91222 0.91244 0.90965 0.91598 0.91229 0.91582 0.91152 0.91347 0.91639 0.91344 0.88853 0.88836 0.90849 0.90888 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 0.07 0.66 9.70 59.85 0.58 1.25 16 2 N -0.63 -7.66 1.72 -182.95 -0.32 -7.98 16 3 C 0.17 2.10 4.19 -5.19 -0.02 2.08 16 4 C -0.09 -1.02 5.88 -104.29 -0.61 -1.63 16 5 C -0.08 -0.75 9.13 -39.63 -0.36 -1.11 16 6 C -0.12 -0.91 10.04 -39.49 -0.40 -1.30 16 7 C -0.09 -0.64 10.03 -39.63 -0.40 -1.04 16 8 C -0.12 -1.09 10.04 -39.25 -0.39 -1.48 16 9 C 0.21 2.53 10.37 -38.73 -0.40 2.13 16 10 O -0.48 -7.38 11.49 -59.50 -0.68 -8.07 16 11 C 0.15 1.84 1.56 -89.97 -0.14 1.70 16 12 C -0.14 -1.42 7.78 37.16 0.29 -1.13 16 13 C -0.16 -1.75 7.77 37.16 0.29 -1.46 16 14 C 0.15 1.83 1.57 -89.98 -0.14 1.69 16 15 C -0.14 -1.34 7.78 37.16 0.29 -1.05 16 16 C -0.16 -1.56 7.77 37.16 0.29 -1.27 16 17 O -0.49 -7.77 14.20 -59.50 -0.84 -8.62 16 18 C 0.52 8.06 6.90 -10.99 -0.08 7.99 16 19 O -0.53 -9.85 15.69 5.55 0.09 -9.77 16 20 C -0.13 -2.17 4.25 -27.88 -0.12 -2.29 16 21 C 0.02 0.36 5.15 -27.88 -0.14 0.22 16 22 C 0.05 1.47 7.62 -156.72 -1.19 0.28 16 23 N -0.39 -11.73 12.43 32.44 0.40 -11.33 16 24 N -0.20 -6.37 13.47 60.35 0.81 -5.55 16 25 N -0.20 -6.37 13.47 60.35 0.81 -5.56 16 26 N -0.39 -11.80 12.43 32.44 0.40 -11.40 16 27 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 28 H 0.08 0.69 6.62 -51.93 -0.34 0.34 16 29 H 0.07 0.50 8.07 -51.93 -0.42 0.08 16 30 H 0.10 1.25 7.66 -51.93 -0.40 0.85 16 31 H 0.11 1.65 6.91 -51.93 -0.36 1.29 16 32 H 0.15 1.48 6.22 -52.49 -0.33 1.16 16 33 H 0.15 0.77 8.06 -52.48 -0.42 0.34 16 34 H 0.15 0.57 8.06 -52.48 -0.42 0.15 16 35 H 0.16 1.33 8.06 -52.49 -0.42 0.91 16 36 H 0.07 0.48 6.90 -51.93 -0.36 0.12 16 37 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 38 H 0.07 0.71 6.72 -51.93 -0.35 0.36 16 39 H 0.07 0.89 7.01 -51.93 -0.36 0.52 16 40 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 41 H 0.07 0.58 6.62 -51.93 -0.34 0.23 16 42 H 0.07 0.62 8.14 -51.93 -0.42 0.19 16 43 H 0.07 0.45 7.00 -51.93 -0.36 0.09 16 44 H 0.07 0.69 6.61 -51.93 -0.34 0.35 16 45 H 0.07 0.77 6.75 -51.93 -0.35 0.42 16 46 H 0.06 0.51 6.90 -51.93 -0.36 0.15 16 47 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 48 H 0.09 1.49 7.52 -51.93 -0.39 1.10 16 49 H 0.09 1.61 8.05 -51.93 -0.42 1.19 16 50 H 0.07 1.60 8.03 -51.93 -0.42 1.18 16 51 H 0.07 1.55 8.14 -51.93 -0.42 1.13 16 LS Contribution 409.05 15.07 6.16 6.16 Total: -1.00 -39.82 409.05 -5.53 -45.35 By element: Atomic # 1 Polarization: 22.89 SS G_CDS: -9.71 Total: 13.19 kcal Atomic # 6 Polarization: 6.23 SS G_CDS: -2.66 Total: 3.57 kcal Atomic # 7 Polarization: -43.93 SS G_CDS: 2.12 Total: -41.81 kcal Atomic # 8 Polarization: -25.01 SS G_CDS: -1.44 Total: -26.45 kcal Total LS contribution 6.16 Total: 6.16 kcal Total: -39.82 -5.53 -45.35 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. REAL300020218536.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 213.301 kcal (2) G-P(sol) polarization free energy of solvation -39.816 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 167.954 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.75 seconds