Wall clock time and date at job start Thu Jan 16 2020 23:47:43 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 O 2 2 C 1.21924 * 1 3 3 O 1.21920 * 119.99338 * 2 1 4 4 C 1.50695 * 120.00710 * 179.97438 * 2 1 3 5 5 C 1.53034 * 109.46197 * 139.99897 * 4 2 1 6 6 C 1.53196 * 109.31513 * 181.38702 * 5 4 2 7 7 N 1.46920 * 108.77710 * 305.36895 * 6 5 4 8 8 C 1.34778 * 120.63366 * 233.58577 * 7 6 5 9 9 O 1.21600 * 119.99360 * 5.84928 * 8 7 6 10 10 C 1.47517 * 120.00202 * 185.85474 * 8 7 6 11 11 C 1.39793 * 120.06772 * 221.83438 * 10 8 7 12 12 C 1.37611 * 119.93158 * 180.02562 * 11 10 8 13 13 C 1.39221 * 120.06952 * 0.02562 * 12 11 10 14 14 N 1.39042 * 119.93189 * 180.02562 * 13 12 11 15 15 C 1.46502 * 119.99828 * 180.02562 * 14 13 12 16 16 C 1.50700 * 109.47159 * 179.97438 * 15 14 13 17 17 C 1.37951 * 120.06150 * 259.72719 * 16 15 14 18 18 C 1.38392 * 120.12150 * 179.71727 * 17 16 15 19 19 C 1.38350 * 120.24492 * 0.56008 * 18 17 16 20 20 C 1.37998 * 120.11928 * 359.71757 * 19 18 17 21 21 C 1.39367 * 119.87437 * 0.02562 * 20 19 18 22 Xx 1.57007 * 120.11854 * 180.02562 * 21 20 19 23 22 O 1.41998 * 119.99877 * 179.97438 * 22 21 20 24 23 O 1.42002 * 119.99851 * 359.97438 * 22 21 20 25 24 C 1.39221 * 120.13810 * 0.02562 * 13 12 11 26 25 C 1.37616 * 120.06815 * 359.95622 * 25 13 12 27 26 C 1.46931 * 118.73827 * 53.85800 * 7 6 5 28 27 C 1.53040 * 109.46425 * 260.07294 * 4 2 1 29 28 H 1.09003 * 109.45462 * 20.02913 * 4 2 1 30 29 H 1.08999 * 109.50018 * 61.43808 * 5 4 2 31 30 H 1.09005 * 109.52680 * 301.35438 * 5 4 2 32 31 H 1.08997 * 109.59223 * 185.57826 * 6 5 4 33 32 H 1.09005 * 109.70281 * 65.22214 * 6 5 4 34 33 H 1.08003 * 120.03454 * 0.04636 * 11 10 8 35 34 H 1.08001 * 119.96590 * 180.30131 * 12 11 10 36 35 H 0.96996 * 120.00328 * 359.97438 * 14 13 12 37 36 H 1.08997 * 109.47432 * 299.99851 * 15 14 13 38 37 H 1.09007 * 109.46922 * 59.99805 * 15 14 13 39 38 H 1.08003 * 119.94198 * 0.02562 * 17 16 15 40 39 H 1.08008 * 119.87980 * 180.27404 * 18 17 16 41 40 H 1.07998 * 119.94085 * 179.74193 * 19 18 17 42 41 H 1.07993 * 120.05844 * 179.97438 * 20 19 18 43 42 H 0.96702 * 113.99238 * 180.02562 * 23 22 21 44 43 H 0.96703 * 114.00048 * 180.02562 * 24 22 21 45 44 H 1.07999 * 119.97037 * 179.97438 * 25 13 12 46 45 H 1.07996 * 120.03438 * 179.97438 * 26 25 13 47 46 H 1.08998 * 109.58827 * 65.92929 * 27 7 6 48 47 H 1.09000 * 109.58599 * 186.36010 * 27 7 6 49 48 H 1.09004 * 109.49490 * 298.56316 * 28 4 2 50 49 H 1.08999 * 109.49456 * 58.62446 * 28 4 2 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9729 -1.3050 0.0006 5 6 3.1850 -1.1941 -0.9270 6 6 3.9290 -2.5331 -0.9507 7 7 4.2580 -2.9159 0.4290 8 6 5.5255 -3.2164 0.7747 9 8 6.4259 -3.0700 -0.0294 10 6 5.8206 -3.7229 2.1284 11 6 6.9441 -3.2604 2.8198 12 6 7.2170 -3.7353 4.0823 13 6 6.3758 -4.6757 4.6708 14 7 6.6540 -5.1531 5.9467 15 6 5.7702 -6.1431 6.5671 16 6 6.2905 -6.4921 7.9377 17 6 7.0105 -7.6532 8.1285 18 6 7.4939 -7.9720 9.3855 19 6 7.2485 -7.1350 10.4594 20 6 6.5245 -5.9738 10.2810 21 6 6.0399 -5.6452 9.0163 22 8 4.7239 -3.9927 7.5169 23 8 4.9630 -3.4640 9.9071 24 6 5.2568 -5.1391 3.9844 25 6 4.9783 -4.6678 2.7217 26 6 3.1778 -2.9708 1.4236 27 6 2.4433 -1.6215 1.4221 28 1 1.3182 -2.1024 -0.3511 29 1 3.8525 -0.4136 -0.5618 30 1 2.8513 -0.9455 -1.9344 31 1 4.8465 -2.4312 -1.5303 32 1 3.2955 -3.2976 -1.4008 33 1 7.5971 -2.5310 2.3638 34 1 8.0821 -3.3747 4.6189 35 1 7.4336 -4.8313 6.4257 36 1 4.7655 -5.7295 6.6540 37 1 5.7411 -7.0414 5.9503 38 1 7.2016 -8.3123 7.2945 39 1 8.0610 -8.8798 9.5296 40 1 7.6245 -7.3906 11.4390 41 1 6.3332 -5.3214 11.1201 42 1 4.2294 -3.1622 7.4868 43 1 4.4482 -2.6773 9.6806 44 1 4.6063 -5.8689 4.4433 45 1 4.1102 -5.0280 2.1896 46 1 2.4823 -3.7689 1.1641 47 1 3.5996 -3.1576 2.4112 48 1 3.1177 -0.8369 1.7652 49 1 1.5812 -1.6766 2.0867 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 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 REAL300018320923.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:47:43 Heat of formation + Delta-G solvation = 20.608901 kcal Electronic energy + Delta-G solvation = -35043.628221 eV Core-core repulsion = 30171.546275 eV Total energy + Delta-G solvation = -4872.081946 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.176 amu Computer time = 6.01 seconds Orbital eigenvalues (eV) -40.63678 -40.28255 -38.96531 -37.59476 -36.10442 -35.92814 -33.05783 -32.23944 -32.19603 -31.91265 -31.61505 -31.53121 -31.12919 -30.56326 -29.25385 -26.64408 -25.25678 -23.51983 -23.20912 -22.87666 -22.48528 -21.62176 -20.62139 -19.12454 -18.01184 -17.73403 -17.25116 -16.92156 -16.61176 -16.22525 -15.82485 -15.58590 -15.02785 -14.90540 -14.64734 -14.33505 -14.27292 -14.17837 -14.10919 -13.89051 -13.76530 -13.71282 -13.55144 -13.40824 -13.36453 -13.16352 -12.82137 -12.59426 -12.41574 -12.22516 -12.11101 -11.90488 -11.49131 -11.26957 -11.03744 -10.66792 -10.50237 -10.29262 -10.22607 -10.13844 -10.08077 -9.85358 -9.70009 -9.46547 -9.04458 -8.99347 -8.34114 -7.56862 -7.51820 -7.40768 -6.83555 -5.41053 -2.29189 -0.12234 0.01300 1.15362 1.34698 2.34741 2.98149 3.09305 3.32190 3.38437 3.57127 3.84469 3.86544 3.99189 4.03234 4.30333 4.67697 4.71744 4.74932 4.78643 4.82488 5.07920 5.08677 5.19548 5.20241 5.27776 5.32997 5.39390 5.42175 5.46988 5.49533 5.60870 5.71151 5.75543 5.87762 5.89961 6.03123 6.06895 6.14989 6.19766 6.29012 6.43146 6.54555 6.55152 6.63238 6.74736 6.91469 6.97941 7.07956 7.18619 7.25964 7.29088 7.34837 7.54933 7.75422 8.46041 10.67513 11.06989 Molecular weight = 370.18amu Principal moments of inertia in cm(-1) A = 0.013245 B = 0.002079 C = 0.001892 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2113.524216 B =13461.867577 C =14795.573978 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.497 3.503 3 O -0.696 6.696 4 C -0.154 4.154 5 C -0.108 4.108 6 C 0.111 3.889 7 N -0.599 5.599 8 C 0.562 3.438 9 O -0.551 6.551 10 C -0.176 4.176 11 C -0.019 4.019 12 C -0.195 4.195 13 C 0.240 3.760 14 N -0.701 5.701 15 C 0.166 3.834 16 C -0.100 4.100 17 C -0.070 4.070 18 C -0.115 4.115 19 C -0.072 4.072 20 C -0.114 4.114 21 C 0.308 3.692 22 O -0.621 6.621 23 O -0.700 6.700 24 C -0.197 4.197 25 C -0.040 4.040 26 C 0.101 3.899 27 C -0.111 4.111 28 H 0.061 0.939 29 H 0.071 0.929 30 H 0.066 0.934 31 H 0.087 0.913 32 H 0.063 0.937 33 H 0.130 0.870 34 H 0.125 0.875 35 H 0.401 0.599 36 H 0.114 0.886 37 H 0.082 0.918 38 H 0.164 0.836 39 H 0.154 0.846 40 H 0.162 0.838 41 H 0.170 0.830 42 H 0.334 0.666 43 H 0.330 0.670 44 H 0.125 0.875 45 H 0.130 0.870 46 H 0.066 0.934 47 H 0.088 0.912 48 H 0.066 0.934 49 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.045 -27.516 22.374 40.255 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 -0.621 6.621 2 C 0.332 3.668 3 O -0.612 6.612 4 C -0.175 4.175 5 C -0.146 4.146 6 C -0.011 4.011 7 N -0.331 5.331 8 C 0.352 3.648 9 O -0.431 6.431 10 C -0.181 4.181 11 C -0.038 4.038 12 C -0.218 4.218 13 C 0.135 3.865 14 N -0.332 5.332 15 C 0.042 3.958 16 C -0.101 4.101 17 C -0.088 4.088 18 C -0.133 4.133 19 C -0.090 4.090 20 C -0.132 4.132 21 C 0.294 3.706 22 O -0.449 6.449 23 O -0.524 6.524 24 C -0.219 4.219 25 C -0.059 4.059 26 C -0.021 4.021 27 C -0.149 4.149 28 H 0.079 0.921 29 H 0.090 0.910 30 H 0.084 0.916 31 H 0.105 0.895 32 H 0.081 0.919 33 H 0.148 0.852 34 H 0.143 0.857 35 H 0.236 0.764 36 H 0.130 0.870 37 H 0.100 0.900 38 H 0.181 0.819 39 H 0.172 0.828 40 H 0.179 0.821 41 H 0.187 0.813 42 H 0.171 0.829 43 H 0.164 0.836 44 H 0.143 0.857 45 H 0.148 0.852 46 H 0.085 0.915 47 H 0.106 0.894 48 H 0.084 0.916 49 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 19.872 -28.392 22.243 41.180 hybrid contribution -0.895 1.682 0.148 1.911 sum 18.977 -26.710 22.391 39.685 Atomic orbital electron populations 1.90615 1.18236 1.90584 1.62629 1.18137 0.86046 0.86300 0.76267 1.90608 1.74026 1.34501 1.62081 1.22311 0.97202 1.03778 0.94202 1.21641 0.97288 0.95525 1.00192 1.21747 1.00416 0.97142 0.81748 1.48043 1.07289 1.66533 1.11231 1.18268 0.82192 0.77280 0.87103 1.90737 1.44962 1.54839 1.52525 1.19672 0.99059 1.03503 0.95896 1.20884 0.94033 0.96263 0.92654 1.20488 1.02303 1.01952 0.97010 1.17832 0.93013 0.91455 0.84189 1.44357 1.28910 1.45271 1.14671 1.20428 0.96281 0.92425 0.86616 1.20504 1.00524 0.92657 0.96369 1.21406 0.94800 0.93417 0.99189 1.21682 0.98953 1.00640 0.91985 1.21366 0.96370 0.90220 1.01043 1.21721 0.97070 0.97308 0.97107 1.28848 0.86348 0.63564 0.91870 1.93420 1.76197 1.40487 1.34826 1.93463 1.77919 1.42638 1.38358 1.20510 0.98997 1.06130 0.96312 1.21131 0.96917 0.93955 0.93912 1.22227 0.88956 0.98868 0.92080 1.21724 0.99619 0.95527 0.98034 0.92081 0.91047 0.91576 0.89455 0.91915 0.85183 0.85718 0.76432 0.86958 0.89977 0.81914 0.82802 0.82069 0.81258 0.82906 0.83574 0.85725 0.85208 0.91534 0.89351 0.91556 0.91204 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.70 -26.14 18.00 -20.23 -0.36 -26.50 16 2 C 0.50 16.78 6.99 36.00 0.25 17.03 16 3 O -0.70 -25.56 17.31 -20.23 -0.35 -25.91 16 4 C -0.15 -3.94 2.54 -91.74 -0.23 -4.17 16 5 C -0.11 -2.47 5.06 -26.61 -0.13 -2.60 16 6 C 0.11 2.09 6.44 -3.71 -0.02 2.06 16 7 N -0.60 -10.84 2.97 -173.73 -0.52 -11.35 16 8 C 0.56 10.17 7.29 -12.48 -0.09 10.08 16 9 O -0.55 -11.50 16.36 5.28 0.09 -11.41 16 10 C -0.18 -2.62 5.07 -104.95 -0.53 -3.15 16 11 C -0.02 -0.25 9.64 -39.23 -0.38 -0.63 16 12 C -0.20 -2.17 9.87 -39.45 -0.39 -2.56 16 13 C 0.24 2.47 6.65 -83.86 -0.56 1.91 16 14 N -0.70 -5.45 4.92 -59.81 -0.29 -5.74 16 15 C 0.17 1.05 4.06 -5.19 -0.02 1.03 16 16 C -0.10 -0.47 5.28 -104.29 -0.55 -1.02 16 17 C -0.07 -0.08 9.66 -39.63 -0.38 -0.47 16 18 C -0.11 0.01 10.04 -39.48 -0.40 -0.39 16 19 C -0.07 -0.06 10.03 -39.63 -0.40 -0.45 16 20 C -0.11 -0.52 9.75 -39.25 -0.38 -0.90 16 21 C 0.31 2.28 9.76 -38.73 -0.38 1.90 16 22 O -0.62 -8.40 13.35 -57.73 -0.77 -9.17 16 23 O -0.70 -10.95 17.25 -57.73 -1.00 -11.94 16 24 C -0.20 -2.09 9.28 -39.44 -0.37 -2.46 16 25 C -0.04 -0.49 7.38 -39.22 -0.29 -0.78 16 26 C 0.10 1.70 4.96 -3.48 -0.02 1.69 16 27 C -0.11 -2.42 5.36 -26.39 -0.14 -2.56 16 28 H 0.06 1.50 8.14 -51.93 -0.42 1.07 16 29 H 0.07 1.78 7.92 -51.93 -0.41 1.37 16 30 H 0.07 1.49 8.14 -51.93 -0.42 1.07 16 31 H 0.09 1.63 7.00 -51.93 -0.36 1.27 16 32 H 0.06 1.05 8.14 -51.93 -0.42 0.63 16 33 H 0.13 1.75 8.06 -52.48 -0.42 1.33 16 34 H 0.12 1.13 8.06 -52.49 -0.42 0.70 16 35 H 0.40 2.80 8.47 -40.82 -0.35 2.45 16 36 H 0.11 1.04 5.57 -51.93 -0.29 0.75 16 37 H 0.08 0.33 7.79 -51.93 -0.40 -0.07 16 38 H 0.16 -0.17 8.03 -52.48 -0.42 -0.59 16 39 H 0.15 -0.42 8.06 -52.48 -0.42 -0.85 16 40 H 0.16 -0.33 8.06 -52.49 -0.42 -0.75 16 41 H 0.17 0.87 7.77 -52.49 -0.41 0.46 16 42 H 0.33 4.40 8.90 45.56 0.41 4.81 16 43 H 0.33 4.60 8.90 45.56 0.41 5.01 16 44 H 0.12 1.08 6.70 -52.49 -0.35 0.73 16 45 H 0.13 1.46 6.73 -52.49 -0.35 1.11 16 46 H 0.07 0.99 8.13 -51.93 -0.42 0.57 16 47 H 0.09 1.33 4.81 -51.93 -0.25 1.08 16 48 H 0.07 1.56 8.14 -51.93 -0.42 1.13 16 49 H 0.07 1.51 8.14 -51.93 -0.42 1.08 16 LS Contribution 404.94 15.07 6.10 6.10 Total: -1.00 -48.49 404.94 -9.53 -58.02 By element: Atomic # 1 Polarization: 31.38 SS G_CDS: -7.01 Total: 24.36 kcal Atomic # 6 Polarization: 18.97 SS G_CDS: -5.41 Total: 13.56 kcal Atomic # 7 Polarization: -16.29 SS G_CDS: -0.81 Total: -17.09 kcal Atomic # 8 Polarization: -82.55 SS G_CDS: -2.39 Total: -84.94 kcal Total LS contribution 6.10 Total: 6.10 kcal Total: -48.49 -9.53 -58.02 kcal The number of atoms in the molecule is 49 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. REAL300018320923.mol2 50 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 78.629 kcal (2) G-P(sol) polarization free energy of solvation -48.492 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.136 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.527 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.020 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.609 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.01 seconds