Wall clock time and date at job start Mon Jan 13 2020 22:37:11 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 1.21925 * 1 3 3 O 1.21923 * 119.99700 * 2 1 4 4 C 1.50696 * 120.00017 * 180.02562 * 2 1 3 5 5 H 1.09008 * 109.47154 * 119.99869 * 4 2 1 6 6 C 1.52993 * 109.47418 * 359.97438 * 4 2 1 7 7 C 1.53003 * 109.47487 * 179.97438 * 6 4 2 8 8 C 1.52995 * 109.47024 * 59.99596 * 7 6 4 9 9 C 1.52998 * 109.47621 * 300.00642 * 8 7 6 10 10 H 1.09002 * 109.46794 * 300.00053 * 9 8 7 11 11 C 1.50699 * 109.47362 * 179.97438 * 9 8 7 12 12 O 1.21283 * 119.99944 * 264.75104 * 11 9 8 13 13 N 1.34776 * 120.00094 * 84.75528 * 11 9 8 14 14 C 1.46891 * 120.47416 * 354.79273 * 13 11 9 15 15 C 1.53317 * 108.76904 * 124.49410 * 14 13 11 16 16 C 1.52764 * 109.10195 * 52.53645 * 15 14 13 17 17 C 1.53416 * 113.47651 * 73.23433 * 16 15 14 18 18 C 1.53840 * 86.97130 * 89.37813 * 17 16 15 19 19 C 1.53002 * 113.60404 * 139.71747 * 18 17 16 20 Xx 1.56999 * 109.47104 * 174.99860 * 19 18 17 21 20 O 1.42004 * 120.00088 * 0.02562 * 20 19 18 22 21 O 1.41994 * 120.00327 * 179.97438 * 20 19 18 23 22 C 1.53388 * 113.52699 * 171.07432 * 16 15 14 24 23 C 1.52756 * 113.00164 * 302.21999 * 16 15 14 25 24 C 1.46881 * 120.47208 * 174.76340 * 13 11 9 26 25 C 1.52995 * 109.47094 * 239.99437 * 4 2 1 27 26 H 1.09009 * 109.47110 * 59.99710 * 6 4 2 28 27 H 1.09008 * 109.46981 * 300.00134 * 6 4 2 29 28 H 1.09002 * 109.46768 * 299.99925 * 7 6 4 30 29 H 1.09000 * 109.47053 * 179.97438 * 7 6 4 31 30 H 1.09001 * 109.47310 * 179.97438 * 8 7 6 32 31 H 1.09008 * 109.46767 * 60.00237 * 8 7 6 33 32 H 1.09000 * 109.58605 * 4.70405 * 14 13 11 34 33 H 1.09001 * 109.70176 * 244.34961 * 14 13 11 35 34 H 1.09004 * 109.53347 * 292.65149 * 15 14 13 36 35 H 1.09003 * 109.53453 * 172.42216 * 15 14 13 37 36 H 1.08996 * 113.63511 * 334.85323 * 17 16 15 38 37 H 1.09007 * 113.70358 * 203.90848 * 17 16 15 39 38 H 1.09000 * 113.60516 * 270.50885 * 18 17 16 40 39 H 1.08993 * 109.47159 * 55.00111 * 19 18 17 41 40 H 1.09000 * 109.47346 * 294.99745 * 19 18 17 42 41 H 0.96701 * 114.00268 * 180.02562 * 21 20 19 43 42 H 0.96699 * 114.00706 * 179.97438 * 22 20 19 44 43 H 1.09000 * 113.62802 * 156.14602 * 23 16 15 45 44 H 1.08998 * 113.63507 * 25.18983 * 23 16 15 46 45 H 1.09002 * 109.53388 * 177.66733 * 24 16 15 47 46 H 1.09000 * 109.52959 * 297.88913 * 24 16 15 48 47 H 1.08997 * 109.59154 * 355.29164 * 25 13 11 49 48 H 1.09004 * 109.58411 * 115.57281 * 25 13 11 50 49 H 1.09002 * 109.47080 * 60.00477 * 26 4 2 51 50 H 1.09000 * 109.47493 * 300.00040 * 26 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 1 2.5994 -1.3624 -0.8907 6 6 0.9786 -2.4680 -0.0005 7 6 1.7436 -3.7930 -0.0017 8 6 2.6242 -3.8747 1.2468 9 6 3.6183 -2.7117 1.2467 10 1 4.2443 -2.7690 0.3562 11 6 4.4852 -2.7918 2.4768 12 8 4.1924 -2.1563 3.4675 13 7 5.5860 -3.5696 2.4760 14 6 5.8889 -4.4306 1.3252 15 6 7.2971 -4.0985 0.8178 16 6 8.2791 -4.1703 1.9857 17 6 8.5818 -5.6032 2.4426 18 6 9.7281 -5.6012 1.4166 19 6 11.0031 -6.2798 1.9211 20 8 11.7433 -5.7995 -0.5145 21 8 13.3321 -6.9249 0.9881 22 6 9.7485 -4.0693 1.5573 23 6 7.9122 -3.2305 3.1327 24 6 6.5001 -3.5678 3.6257 25 6 2.8524 -1.3866 1.2485 26 1 0.3515 -2.4100 -0.8902 27 1 0.3522 -2.4104 0.8898 28 1 2.3696 -3.8503 -0.8922 29 1 1.0353 -4.6215 -0.0011 30 1 3.1689 -4.8188 1.2462 31 1 1.9981 -3.8174 2.1373 32 1 5.1628 -4.2500 0.5326 33 1 5.8468 -5.4769 1.6279 34 1 7.3049 -3.0934 0.3962 35 1 7.5878 -4.8182 0.0524 36 1 7.7881 -6.3130 2.2097 37 1 8.9208 -5.6711 3.4764 38 1 9.4285 -5.9459 0.4268 39 1 10.7700 -7.2924 2.2503 40 1 11.4113 -5.7111 2.7566 41 1 12.4556 -5.8812 -1.1634 42 1 13.9139 -6.9141 0.2158 43 1 10.4100 -3.7118 2.3463 44 1 9.8931 -3.5456 0.6123 45 1 8.6232 -3.3569 3.9492 46 1 7.9388 -2.1990 2.7814 47 1 6.1767 -2.8188 4.3486 48 1 6.4997 -4.5519 4.0943 49 1 2.2258 -1.3293 2.1386 50 1 3.5608 -0.5581 1.2488 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850827.mol2 51 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 22:37:11 Heat of formation + Delta-G solvation = -83.719058 kcal Electronic energy + Delta-G solvation = -31276.189281 eV Core-core repulsion = 26923.290851 eV Total energy + Delta-G solvation = -4352.898430 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 2.35 seconds Orbital eigenvalues (eV) -41.56071 -39.98540 -37.95150 -36.36636 -35.91073 -32.57617 -32.15046 -31.91286 -31.67529 -31.31839 -30.30538 -30.06551 -28.28979 -26.79251 -24.65213 -23.90104 -22.86307 -22.43989 -21.15600 -20.13667 -19.23988 -18.43875 -17.72470 -16.77352 -16.43148 -16.00714 -15.54199 -15.35273 -15.18115 -14.71394 -14.56803 -14.37527 -14.03641 -14.00057 -13.87087 -13.76986 -13.47612 -13.40202 -13.28676 -13.11337 -12.81175 -12.57886 -12.52694 -12.15504 -12.10436 -11.94367 -11.84284 -11.66186 -11.31325 -11.14244 -10.99025 -10.75529 -10.67699 -10.53677 -10.20793 -10.06276 -9.96575 -9.95297 -9.60820 -9.25845 -8.94960 -8.79542 -7.49932 -7.39017 -6.86277 -5.32349 -1.70354 2.70740 2.84702 3.15804 3.28099 3.43901 3.62393 3.73214 3.95847 4.09926 4.32618 4.55012 4.59084 4.67729 4.73841 4.80318 4.86642 4.88831 4.99153 5.03315 5.07796 5.15351 5.23435 5.31092 5.39904 5.43378 5.46749 5.51774 5.54001 5.60800 5.66271 5.73876 5.79950 5.83671 5.95031 6.02939 6.14673 6.23883 6.35952 6.36932 6.54205 6.62747 6.83979 6.92946 7.10144 7.25163 7.30744 7.36692 7.50185 7.68480 8.24959 10.68946 11.07728 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.021132 B = 0.002667 C = 0.002611 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1324.672404 B =10495.735491 C =10722.529262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.496 3.504 3 O -0.702 6.702 4 C -0.153 4.153 5 H 0.060 0.940 6 C -0.092 4.092 7 C -0.117 4.117 8 C -0.103 4.103 9 C -0.105 4.105 10 H 0.088 0.912 11 C 0.523 3.477 12 O -0.531 6.531 13 N -0.618 5.618 14 C 0.105 3.895 15 C -0.117 4.117 16 C -0.072 4.072 17 C -0.099 4.099 18 C -0.169 4.169 19 C 0.386 3.614 20 O -0.709 6.709 21 O -0.740 6.740 22 C -0.122 4.122 23 C -0.118 4.118 24 C 0.111 3.889 25 C -0.073 4.073 26 H 0.060 0.940 27 H 0.061 0.939 28 H 0.057 0.943 29 H 0.059 0.941 30 H 0.056 0.944 31 H 0.067 0.933 32 H 0.096 0.904 33 H 0.068 0.932 34 H 0.080 0.920 35 H 0.081 0.919 36 H 0.097 0.903 37 H 0.097 0.903 38 H 0.145 0.855 39 H 0.136 0.864 40 H 0.136 0.864 41 H 0.327 0.673 42 H 0.326 0.674 43 H 0.092 0.908 44 H 0.089 0.911 45 H 0.077 0.923 46 H 0.077 0.923 47 H 0.094 0.906 48 H 0.063 0.937 49 H 0.065 0.935 50 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.756 -20.303 7.319 28.593 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 -0.614 6.614 2 C 0.332 3.668 3 O -0.619 6.619 4 C -0.173 4.173 5 H 0.078 0.922 6 C -0.130 4.130 7 C -0.155 4.155 8 C -0.141 4.141 9 C -0.126 4.126 10 H 0.106 0.894 11 C 0.313 3.687 12 O -0.406 6.406 13 N -0.353 5.353 14 C -0.018 4.018 15 C -0.155 4.155 16 C -0.072 4.072 17 C -0.136 4.136 18 C -0.187 4.187 19 C 0.343 3.657 20 O -0.539 6.539 21 O -0.571 6.571 22 C -0.159 4.159 23 C -0.157 4.157 24 C -0.011 4.011 25 C -0.111 4.111 26 H 0.079 0.921 27 H 0.079 0.921 28 H 0.076 0.924 29 H 0.077 0.923 30 H 0.075 0.925 31 H 0.086 0.914 32 H 0.114 0.886 33 H 0.087 0.913 34 H 0.099 0.901 35 H 0.100 0.900 36 H 0.115 0.885 37 H 0.116 0.884 38 H 0.162 0.838 39 H 0.154 0.846 40 H 0.154 0.846 41 H 0.161 0.839 42 H 0.160 0.840 43 H 0.111 0.889 44 H 0.107 0.893 45 H 0.096 0.904 46 H 0.095 0.905 47 H 0.112 0.888 48 H 0.081 0.919 49 H 0.084 0.916 50 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 17.328 -19.529 9.012 27.620 hybrid contribution 1.707 -0.538 -1.429 2.291 sum 19.035 -20.068 7.583 28.680 Atomic orbital electron populations 1.90600 1.18034 1.90497 1.62267 1.18157 0.86256 0.86167 0.76266 1.90611 1.74135 1.34586 1.62555 1.22269 0.97781 1.00651 0.96643 0.92192 1.21249 0.97403 0.91880 1.02475 1.21613 0.98344 0.98936 0.96612 1.21478 0.97132 0.95416 1.00071 1.21495 0.96512 0.99550 0.95030 0.89399 1.21030 0.80305 0.77418 0.89988 1.90685 1.70760 1.43931 1.35268 1.48114 1.24567 1.44147 1.18501 1.21795 0.96763 0.94080 0.89130 1.21803 0.93698 1.03906 0.96139 1.21477 0.95226 0.93844 0.96684 1.23339 0.93679 0.99176 0.97378 1.24044 0.91078 0.99330 1.04197 1.31992 0.67629 1.04369 0.61701 1.93450 1.36212 1.87364 1.36894 1.93412 1.43177 1.87611 1.32907 1.23207 0.95771 0.93229 1.03726 1.21888 0.96800 1.00051 0.96924 1.21503 0.88282 1.02318 0.89020 1.21115 0.98006 0.93085 0.98940 0.92130 0.92073 0.92423 0.92264 0.92495 0.91412 0.88576 0.91333 0.90095 0.90036 0.88495 0.88445 0.83753 0.84642 0.84585 0.83933 0.83958 0.88943 0.89255 0.90445 0.90478 0.88796 0.91859 0.91584 0.91669 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -25.28 16.88 -20.23 -0.34 -25.63 16 2 C 0.50 16.62 7.39 36.00 0.27 16.89 16 3 O -0.70 -25.91 17.83 -20.23 -0.36 -26.27 16 4 C -0.15 -3.81 2.60 -91.78 -0.24 -4.05 16 5 H 0.06 1.41 8.14 -51.92 -0.42 0.99 16 6 C -0.09 -1.98 4.49 -26.73 -0.12 -2.10 16 7 C -0.12 -1.78 5.92 -26.73 -0.16 -1.94 16 8 C -0.10 -1.45 4.97 -26.73 -0.13 -1.58 16 9 C -0.10 -1.66 1.66 -91.75 -0.15 -1.81 16 10 H 0.09 1.22 6.54 -51.93 -0.34 0.88 16 11 C 0.52 8.00 6.80 -10.99 -0.07 7.92 16 12 O -0.53 -10.36 15.50 5.55 0.09 -10.28 16 13 N -0.62 -6.33 2.94 -172.67 -0.51 -6.84 16 14 C 0.11 0.73 5.69 -3.66 -0.02 0.71 16 15 C -0.12 -0.65 5.20 -26.69 -0.14 -0.79 16 16 C -0.07 -0.27 0.76 -154.34 -0.12 -0.39 16 17 C -0.10 -0.07 6.42 -26.08 -0.17 -0.24 16 18 C -0.17 -0.40 2.96 -89.74 -0.27 -0.66 16 19 C 0.39 0.87 9.53 37.16 0.35 1.23 16 20 O -0.71 -9.67 16.53 -57.73 -0.95 -10.63 16 21 O -0.74 -11.01 17.78 -57.73 -1.03 -12.03 16 22 C -0.12 -0.46 6.78 -26.09 -0.18 -0.64 16 23 C -0.12 -0.64 5.25 -26.69 -0.14 -0.78 16 24 C 0.11 0.89 6.29 -3.67 -0.02 0.87 16 25 C -0.07 -1.64 3.92 -26.71 -0.10 -1.74 16 26 H 0.06 1.35 8.10 -51.92 -0.42 0.93 16 27 H 0.06 1.40 8.10 -51.92 -0.42 0.98 16 28 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 29 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 30 H 0.06 0.61 7.26 -51.93 -0.38 0.23 16 31 H 0.07 1.05 8.14 -51.92 -0.42 0.63 16 32 H 0.10 0.74 4.99 -51.93 -0.26 0.48 16 33 H 0.07 0.33 7.42 -51.93 -0.39 -0.05 16 34 H 0.08 0.60 8.14 -51.93 -0.42 0.18 16 35 H 0.08 0.36 7.31 -51.93 -0.38 -0.02 16 36 H 0.10 0.04 7.32 -51.93 -0.38 -0.34 16 37 H 0.10 -0.13 8.04 -51.93 -0.42 -0.55 16 38 H 0.14 0.62 7.19 -51.93 -0.37 0.25 16 39 H 0.14 -0.19 8.14 -51.93 -0.42 -0.61 16 40 H 0.14 -0.13 7.84 -51.93 -0.41 -0.53 16 41 H 0.33 4.11 8.90 45.56 0.41 4.52 16 42 H 0.33 4.32 8.90 45.56 0.41 4.72 16 43 H 0.09 0.23 7.85 -51.93 -0.41 -0.18 16 44 H 0.09 0.56 8.09 -51.93 -0.42 0.14 16 45 H 0.08 0.24 8.12 -51.93 -0.42 -0.18 16 46 H 0.08 0.58 8.14 -51.93 -0.42 0.16 16 47 H 0.09 1.00 7.00 -51.93 -0.36 0.64 16 48 H 0.06 0.38 8.06 -51.93 -0.42 -0.04 16 49 H 0.07 1.61 7.87 -51.93 -0.41 1.20 16 50 H 0.06 1.57 8.09 -51.93 -0.42 1.15 16 LS Contribution 384.09 15.07 5.79 5.79 Total: -1.00 -50.82 384.09 -7.90 -58.71 By element: Atomic # 1 Polarization: 25.45 SS G_CDS: -9.17 Total: 16.28 kcal Atomic # 6 Polarization: 12.30 SS G_CDS: -1.41 Total: 10.89 kcal Atomic # 7 Polarization: -6.33 SS G_CDS: -0.51 Total: -6.84 kcal Atomic # 8 Polarization: -82.23 SS G_CDS: -2.60 Total: -84.83 kcal Total LS contribution 5.79 Total: 5.79 kcal Total: -50.82 -7.90 -58.71 kcal The number of atoms in the molecule is 50 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. REAL300009850827.mol2 51 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 -25.007 kcal (2) G-P(sol) polarization free energy of solvation -50.815 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -75.823 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.897 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.712 kcal (6) G-S(sol) free energy of system = (1) + (5) -83.719 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.35 seconds