Wall clock time and date at job start Mon Jan 13 2020 22:15:33 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 1.21921 * 1 3 3 O 1.21924 * 120.00062 * 2 1 4 4 C 1.50695 * 119.99860 * 179.97438 * 2 1 3 5 5 C 1.54140 * 110.58673 * 254.29884 * 4 2 1 6 6 C 1.51193 * 103.98335 * 118.54565 * 5 4 2 7 7 C 1.46287 * 125.28331 * 179.97438 * 6 5 4 8 8 O 1.21728 * 120.00107 * 6.43917 * 7 6 5 9 9 N 1.34781 * 120.00309 * 186.43213 * 7 6 5 10 10 C 1.46920 * 120.63132 * 185.56708 * 9 7 6 11 11 C 1.53621 * 108.54676 * 126.36664 * 10 9 7 12 12 C 1.53040 * 109.23906 * 54.85700 * 11 10 9 13 13 C 1.53005 * 109.46069 * 178.49444 * 12 11 10 14 Xx 1.57005 * 109.46870 * 295.06450 * 13 12 11 15 14 O 1.42000 * 120.00173 * 149.99669 * 14 13 12 16 15 O 1.42003 * 119.99825 * 330.00162 * 14 13 12 17 16 C 1.53040 * 109.53559 * 298.50899 * 12 11 10 18 17 C 1.46926 * 120.62832 * 5.84226 * 9 7 6 19 18 N 1.29438 * 109.43954 * 359.74300 * 6 5 4 20 19 N 1.39339 * 113.98631 * 0.44374 * 19 6 5 21 20 C 1.39604 * 125.53962 * 179.81426 * 20 19 6 22 21 C 1.38970 * 120.07584 * 359.69933 * 21 20 19 23 22 C 1.38087 * 119.91859 * 180.27579 * 22 21 20 24 23 C 1.38300 * 120.07871 * 359.50836 * 23 22 21 25 24 C 1.38304 * 120.15841 * 0.46870 * 24 23 22 26 25 C 1.38083 * 120.08201 * 359.78802 * 25 24 23 27 26 H 1.09003 * 110.52252 * 131.34416 * 4 2 1 28 27 H 1.08995 * 110.52939 * 237.17267 * 5 4 2 29 28 H 1.09002 * 110.52681 * 359.78458 * 5 4 2 30 29 H 1.09002 * 109.58467 * 246.20046 * 10 9 7 31 30 H 1.08998 * 109.58795 * 6.61978 * 10 9 7 32 31 H 1.08992 * 109.63563 * 294.86572 * 11 10 9 33 32 H 1.09001 * 109.45756 * 174.73620 * 11 10 9 34 33 H 1.08996 * 109.45287 * 58.52440 * 12 11 10 35 34 H 1.08997 * 109.46928 * 55.06133 * 13 12 11 36 35 H 1.08996 * 109.47135 * 175.06676 * 13 12 11 37 36 H 0.96703 * 113.99873 * 179.97438 * 15 14 13 38 37 H 0.96696 * 114.00219 * 180.02562 * 16 14 13 39 38 H 1.09005 * 109.49951 * 301.41192 * 17 12 11 40 39 H 1.09008 * 109.52679 * 181.33480 * 17 12 11 41 40 H 1.09004 * 109.58747 * 353.37369 * 18 9 7 42 41 H 1.08999 * 109.58424 * 113.65677 * 18 9 7 43 42 H 1.07995 * 120.04193 * 359.97438 * 22 21 20 44 43 H 1.08003 * 119.96543 * 179.72126 * 23 22 21 45 44 H 1.07999 * 119.92272 * 180.21020 * 24 23 22 46 45 H 1.08003 * 119.95522 * 179.76709 * 25 24 23 47 46 H 1.07995 * 120.04131 * 179.97438 * 26 25 24 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 2.5818 -1.5786 1.3898 6 6 1.9221 -2.8654 1.8311 7 6 2.1699 -3.5502 3.0998 8 8 2.8714 -3.0279 3.9465 9 7 1.6214 -4.7594 3.3315 10 6 1.7597 -5.4051 4.6439 11 6 0.3598 -5.7780 5.1549 12 6 -0.3486 -6.6361 4.1042 13 6 -1.7293 -7.0418 4.6240 14 8 -2.5550 -7.9743 6.8954 15 8 -0.4229 -8.8082 5.9965 16 6 -0.5064 -5.8342 2.8103 17 6 0.8789 -5.4594 2.2744 18 7 1.1003 -3.2647 0.9142 19 7 1.0518 -2.4342 -0.2036 20 6 0.2545 -2.6373 -1.3314 21 6 -0.5778 -3.7478 -1.4052 22 6 -1.3608 -3.9485 -2.5247 23 6 -1.3250 -3.0406 -3.5674 24 6 -0.4983 -1.9341 -3.4972 25 6 0.2914 -1.7297 -2.3831 26 1 2.7477 -1.2992 -0.7658 27 1 3.6614 -1.7087 1.3149 28 1 2.3424 -0.7683 2.0784 29 1 2.3677 -6.3046 4.5462 30 1 2.2336 -4.7155 5.3423 31 1 -0.2181 -4.8715 5.3342 32 1 0.4505 -6.3414 6.0837 33 1 0.2425 -7.5304 3.9074 34 1 -2.2886 -6.1492 4.9042 35 1 -2.2683 -7.5782 3.8431 36 1 -2.3662 -8.5781 7.6268 37 1 -0.4093 -9.3435 6.8017 38 1 -1.0763 -4.9270 3.0117 39 1 -1.0320 -6.4371 2.0698 40 1 0.7713 -4.8055 1.4090 41 1 1.4178 -6.3618 1.9857 42 1 -0.6085 -4.4555 -0.5900 43 1 -2.0045 -4.8136 -2.5848 44 1 -1.9410 -3.1983 -4.4404 45 1 -0.4702 -1.2292 -4.3150 46 1 0.9370 -0.8656 -2.3292 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300009850766.mol2 47 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 22:15:33 Heat of formation + Delta-G solvation = 23.921505 kcal Electronic energy + Delta-G solvation = -33588.200159 eV Core-core repulsion = 28907.288229 eV Total energy + Delta-G solvation = -4680.911930 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.171 amu Computer time = 1.39 seconds Orbital eigenvalues (eV) -40.86505 -39.76838 -38.35984 -37.87519 -36.78031 -34.46282 -33.09356 -32.39475 -31.80545 -31.64982 -31.21409 -30.76139 -30.01508 -28.95076 -28.23067 -24.82497 -23.96651 -23.57929 -22.75026 -21.85229 -21.10396 -20.53646 -19.07351 -18.47080 -17.55057 -16.75147 -16.23785 -15.86316 -15.73679 -15.47464 -15.13461 -14.77659 -14.74330 -14.58669 -14.34387 -14.14731 -13.93856 -13.75920 -13.67732 -13.59731 -13.35706 -13.08543 -12.98558 -12.88888 -12.67122 -12.50106 -12.22231 -11.98516 -11.80947 -11.59127 -11.48074 -11.32987 -11.16786 -11.14331 -10.68838 -10.34503 -9.94093 -9.86497 -9.76214 -9.40241 -8.96875 -8.83111 -8.58540 -7.91947 -7.80956 -7.72475 -6.71265 -5.21800 -1.58510 1.04391 1.78141 2.07885 2.45152 2.87306 3.17344 3.32696 3.61065 3.78678 4.02258 4.16384 4.26467 4.38226 4.50188 4.58646 4.70685 4.81269 4.82907 4.92187 5.07282 5.22838 5.24716 5.28688 5.38585 5.42228 5.45697 5.52192 5.57308 5.63541 5.74960 5.77240 5.80090 5.83885 6.02541 6.06895 6.17461 6.23884 6.31178 6.46986 6.51003 6.73064 6.81779 6.92024 7.09181 7.15845 7.60644 7.61219 7.78727 7.92478 8.09323 10.19649 10.58485 Molecular weight = 347.17amu Principal moments of inertia in cm(-1) A = 0.011719 B = 0.003426 C = 0.002856 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2388.760857 B = 8171.095440 C = 9800.136548 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.493 3.507 3 O -0.684 6.684 4 C 0.037 3.963 5 C -0.080 4.080 6 C 0.005 3.995 7 C 0.607 3.393 8 O -0.523 6.523 9 N -0.605 5.605 10 C 0.115 3.885 11 C -0.133 4.133 12 C -0.148 4.148 13 C 0.385 3.615 14 O -0.731 6.731 15 O -0.718 6.718 16 C -0.112 4.112 17 C 0.073 3.927 18 N -0.181 5.181 19 N -0.423 5.423 20 C 0.245 3.755 21 C -0.172 4.172 22 C -0.092 4.092 23 C -0.170 4.170 24 C -0.083 4.083 25 C -0.141 4.141 26 H 0.088 0.912 27 H 0.094 0.906 28 H 0.101 0.899 29 H 0.075 0.925 30 H 0.101 0.899 31 H 0.076 0.924 32 H 0.100 0.900 33 H 0.127 0.873 34 H 0.140 0.860 35 H 0.139 0.861 36 H 0.326 0.674 37 H 0.326 0.674 38 H 0.088 0.912 39 H 0.094 0.906 40 H 0.157 0.843 41 H 0.074 0.926 42 H 0.121 0.879 43 H 0.118 0.882 44 H 0.115 0.885 45 H 0.121 0.879 46 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.188 -16.166 -0.841 16.335 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 -0.581 6.581 2 C 0.325 3.675 3 O -0.598 6.598 4 C -0.070 4.070 5 C -0.120 4.120 6 C -0.186 4.186 7 C 0.393 3.607 8 O -0.396 6.396 9 N -0.340 5.340 10 C -0.007 4.007 11 C -0.171 4.171 12 C -0.166 4.166 13 C 0.342 3.658 14 O -0.561 6.561 15 O -0.548 6.548 16 C -0.150 4.150 17 C -0.050 4.050 18 N 0.005 4.995 19 N -0.223 5.223 20 C 0.147 3.853 21 C -0.193 4.193 22 C -0.110 4.110 23 C -0.190 4.190 24 C -0.102 4.102 25 C -0.163 4.163 26 H 0.105 0.895 27 H 0.113 0.887 28 H 0.119 0.881 29 H 0.093 0.907 30 H 0.119 0.881 31 H 0.094 0.906 32 H 0.118 0.882 33 H 0.145 0.855 34 H 0.158 0.842 35 H 0.157 0.843 36 H 0.160 0.840 37 H 0.160 0.840 38 H 0.106 0.894 39 H 0.113 0.887 40 H 0.173 0.827 41 H 0.092 0.908 42 H 0.139 0.861 43 H 0.136 0.864 44 H 0.133 0.867 45 H 0.139 0.861 46 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -2.791 -15.185 -1.909 15.557 hybrid contribution 0.721 -0.779 1.637 1.951 sum -2.070 -15.963 -0.272 16.099 Atomic orbital electron populations 1.90712 1.16909 1.89571 1.60865 1.18128 0.86677 0.85233 0.77429 1.90716 1.73979 1.32583 1.62560 1.24151 0.93418 0.92834 0.96595 1.21583 1.00603 0.94297 0.95541 1.24286 1.00308 0.99209 0.94793 1.16715 0.79448 0.80029 0.84484 1.90854 1.37541 1.65701 1.45480 1.47946 1.54343 1.18156 1.13524 1.21705 0.96330 0.98437 0.84251 1.22161 0.96624 0.99715 0.98565 1.22574 0.95926 1.01691 0.96444 1.32005 0.98247 0.78723 0.56802 1.93439 1.53573 1.64750 1.44386 1.93435 1.53551 1.67099 1.40731 1.22075 1.00726 0.99835 0.92386 1.22892 0.89193 0.99917 0.93029 1.73589 1.13707 1.16790 0.95399 1.48224 1.41111 1.20922 1.12076 1.17217 0.90123 0.94141 0.83773 1.20552 1.00256 0.98580 0.99932 1.20768 0.98200 0.98836 0.93239 1.20886 1.02081 0.96421 0.99605 1.20839 0.95306 0.97064 0.97029 1.20726 1.03172 0.99125 0.93270 0.89452 0.88729 0.88091 0.90717 0.88075 0.90564 0.88192 0.85523 0.84194 0.84330 0.83996 0.84045 0.89377 0.88711 0.82698 0.90803 0.86112 0.86386 0.86655 0.86102 0.85864 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.67 -21.83 16.20 -20.23 -0.33 -22.16 16 2 C 0.49 14.80 5.72 36.00 0.21 15.00 16 3 O -0.68 -22.79 18.00 -20.23 -0.36 -23.16 16 4 C 0.04 0.85 3.29 -68.15 -0.22 0.62 16 5 C -0.08 -1.63 6.39 -27.05 -0.17 -1.80 16 6 C 0.01 0.09 7.06 -80.13 -0.57 -0.47 16 7 C 0.61 9.54 7.65 -13.02 -0.10 9.44 16 8 O -0.52 -9.57 16.36 5.16 0.08 -9.48 16 9 N -0.61 -6.94 2.97 -174.19 -0.52 -7.46 16 10 C 0.11 1.11 6.44 -3.49 -0.02 1.09 16 11 C -0.13 -1.05 5.38 -26.39 -0.14 -1.19 16 12 C -0.15 -0.82 1.95 -90.58 -0.18 -1.00 16 13 C 0.39 1.87 8.82 37.16 0.33 2.20 16 14 O -0.73 -11.79 17.78 -57.73 -1.03 -12.81 16 15 O -0.72 -10.47 16.37 -57.73 -0.94 -11.42 16 16 C -0.11 -0.59 5.36 -26.61 -0.14 -0.73 16 17 C 0.07 0.65 6.30 -3.71 -0.02 0.62 16 18 N -0.18 -3.15 7.56 34.92 0.26 -2.89 16 19 N -0.42 -8.79 3.55 -52.30 -0.19 -8.97 16 20 C 0.25 4.84 6.15 -83.78 -0.51 4.32 16 21 C -0.17 -2.72 9.64 -39.37 -0.38 -3.10 16 22 C -0.09 -1.25 10.04 -39.61 -0.40 -1.65 16 23 C -0.17 -2.39 10.04 -39.53 -0.40 -2.79 16 24 C -0.08 -1.36 10.04 -39.61 -0.40 -1.76 16 25 C -0.14 -2.82 8.50 -39.37 -0.33 -3.16 16 26 H 0.09 1.91 8.14 -51.93 -0.42 1.48 16 27 H 0.09 1.67 8.14 -51.93 -0.42 1.25 16 28 H 0.10 2.27 7.73 -51.93 -0.40 1.87 16 29 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 30 H 0.10 1.13 7.04 -51.93 -0.37 0.76 16 31 H 0.08 0.60 8.14 -51.93 -0.42 0.18 16 32 H 0.10 0.93 7.71 -51.93 -0.40 0.53 16 33 H 0.13 0.82 7.73 -51.93 -0.40 0.41 16 34 H 0.14 0.36 8.14 -51.93 -0.42 -0.06 16 35 H 0.14 0.10 8.14 -51.93 -0.42 -0.33 16 36 H 0.33 4.65 8.90 45.56 0.41 5.06 16 37 H 0.33 4.36 8.90 45.56 0.41 4.76 16 38 H 0.09 0.52 8.14 -51.93 -0.42 0.09 16 39 H 0.09 0.22 8.14 -51.92 -0.42 -0.20 16 40 H 0.16 1.77 3.70 -126.37 -0.47 1.30 16 41 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 42 H 0.12 1.63 7.66 -52.49 -0.40 1.22 16 43 H 0.12 1.20 8.06 -52.48 -0.42 0.77 16 44 H 0.12 1.27 8.06 -52.49 -0.42 0.85 16 45 H 0.12 1.68 8.06 -52.48 -0.42 1.26 16 46 H 0.12 2.78 6.38 -52.49 -0.34 2.45 16 LS Contribution 380.77 15.07 5.74 5.74 Total: -1.00 -45.19 380.77 -7.77 -52.96 By element: Atomic # 1 Polarization: 31.05 SS G_CDS: -7.04 Total: 24.02 kcal Atomic # 6 Polarization: 19.09 SS G_CDS: -3.46 Total: 15.63 kcal Atomic # 7 Polarization: -18.89 SS G_CDS: -0.44 Total: -19.32 kcal Atomic # 8 Polarization: -76.45 SS G_CDS: -2.58 Total: -79.02 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -45.19 -7.77 -52.96 kcal The number of atoms in the molecule is 46 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. REAL300009850766.mol2 47 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 76.882 kcal (2) G-P(sol) polarization free energy of solvation -45.188 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.772 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.961 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.922 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.39 seconds