Wall clock time and date at job start Mon Jan 13 2020 21:53:55 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 1.21922 * 1 3 3 O 1.21918 * 120.00522 * 2 1 4 4 C 1.50697 * 119.99611 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.62896 * 0.02562 * 4 2 1 6 6 O 1.21286 * 119.99755 * 94.65429 * 5 4 2 7 7 N 1.34777 * 120.00182 * 274.65296 * 5 4 2 8 8 C 1.39668 * 120.00256 * 184.61002 * 7 5 4 9 9 C 1.37840 * 119.64942 * 144.78920 * 8 7 5 10 10 C 1.40285 * 119.56900 * 180.02562 * 9 8 7 11 11 C 1.40766 * 120.97652 * 179.97438 * 10 9 8 12 12 C 1.35716 * 119.99966 * 180.02562 * 11 10 9 13 13 C 1.40470 * 120.84333 * 359.97438 * 12 11 10 14 Xx 1.57003 * 119.71838 * 180.02562 * 13 12 11 15 14 O 1.42004 * 120.00037 * 179.97438 * 14 13 12 16 15 O 1.42002 * 120.00316 * 359.97438 * 14 13 12 17 16 C 1.38432 * 120.56265 * 359.97438 * 13 12 11 18 17 C 1.40173 * 119.49850 * 0.02562 * 17 13 12 19 18 C 1.40755 * 120.98915 * 179.72166 * 18 17 13 20 19 C 1.35866 * 119.90766 * 179.74630 * 19 18 17 21 20 C 1.50481 * 109.79028 * 120.48744 * 4 2 1 22 21 C 1.54057 * 112.50298 * 213.95650 * 21 4 2 23 22 C 1.54071 * 112.81569 * 318.28473 * 22 21 4 24 23 C 1.50465 * 112.49937 * 318.28109 * 23 22 21 25 24 C 1.54241 * 108.52519 * 94.14783 * 24 23 22 26 25 C 1.45534 * 112.40923 * 280.01698 * 25 24 23 27 26 H 0.97005 * 119.99370 * 4.61359 * 7 5 4 28 27 H 1.07997 * 120.21484 * 359.97438 * 9 8 7 29 28 H 1.08004 * 119.99579 * 359.97438 * 11 10 9 30 29 H 1.08003 * 119.57957 * 179.97438 * 12 11 10 31 30 H 0.96700 * 114.00133 * 180.02562 * 15 14 13 32 31 H 0.96697 * 114.00154 * 179.97438 * 16 14 13 33 32 H 1.07998 * 120.25094 * 179.97438 * 17 13 12 34 33 H 1.08007 * 120.04827 * 0.02562 * 19 18 17 35 34 H 1.08001 * 119.56371 * 180.25424 * 20 19 18 36 35 H 1.09005 * 108.87134 * 334.74173 * 21 4 2 37 36 H 1.09001 * 108.87380 * 93.17255 * 21 4 2 38 37 H 1.08998 * 108.81799 * 197.42563 * 22 21 4 39 38 H 1.08999 * 108.81562 * 79.14314 * 22 21 4 40 39 H 1.09003 * 108.87348 * 197.50048 * 23 22 21 41 40 H 1.09003 * 108.87785 * 79.06389 * 23 22 21 42 41 H 1.09007 * 109.62971 * 334.44311 * 24 23 22 43 42 H 1.08998 * 109.63490 * 213.86281 * 24 23 22 44 43 H 1.08996 * 108.89377 * 159.25717 * 25 24 23 45 44 H 1.09004 * 108.88932 * 40.77446 * 25 24 23 46 45 H 1.08998 * 108.89582 * 301.18018 * 26 25 24 47 46 H 1.08996 * 108.82339 * 182.63547 * 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9964 -2.4532 0.0005 6 8 0.6689 -2.9706 -1.0465 7 7 0.4873 -2.9050 1.1637 8 6 -0.3416 -4.0291 1.1735 9 6 -0.2857 -4.9083 2.2336 10 6 -1.1186 -6.0372 2.2414 11 6 -1.0855 -6.9546 3.3086 12 6 -1.8996 -8.0403 3.2955 13 6 -2.7825 -8.2656 2.2264 14 8 -4.6082 -9.7634 1.1614 15 8 -3.6597 -10.4404 3.3273 16 6 -2.8398 -7.3817 1.1625 17 6 -2.0073 -6.2540 1.1565 18 6 -2.0355 -5.3381 0.0881 19 6 -1.2226 -4.2496 0.1074 20 6 2.8495 -1.3878 -1.2195 21 6 2.9795 -2.8261 -1.7559 22 6 3.1531 -3.8684 -0.6346 23 6 4.0905 -3.4013 0.4457 24 6 3.2578 -2.7521 1.5700 25 6 2.8681 -1.3860 1.2538 26 1 0.6965 -2.4494 1.9941 27 1 0.3955 -4.7298 3.0524 28 1 -0.4116 -6.7948 4.1373 29 1 -1.8684 -8.7400 4.1176 30 1 -5.1396 -10.5656 1.2581 31 1 -4.2690 -11.1869 3.2460 32 1 -3.5201 -7.5601 0.3430 33 1 -2.7056 -5.4979 -0.7437 34 1 -1.2518 -3.5482 -0.7133 35 1 2.4264 -0.7567 -2.0012 36 1 3.8419 -1.0147 -0.9665 37 1 3.8424 -2.8771 -2.4199 38 1 2.0840 -3.0705 -2.3274 39 1 3.5441 -4.7895 -1.0669 40 1 2.1790 -4.0751 -0.1913 41 1 4.7858 -2.6688 0.0356 42 1 4.6433 -4.2520 0.8440 43 1 3.8461 -2.7480 2.4876 44 1 2.3589 -3.3471 1.7320 45 1 3.7668 -0.7929 1.0844 46 1 2.3257 -0.9696 2.1026 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850702.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 21:53:55 Heat of formation + Delta-G solvation = 5.231479 kcal Electronic energy + Delta-G solvation = -33216.949948 eV Core-core repulsion = 28693.390858 eV Total energy + Delta-G solvation = -4523.559090 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.165 amu Computer time = 5.25 seconds Orbital eigenvalues (eV) -41.61266 -40.66276 -37.99290 -36.80583 -36.31958 -34.67691 -33.14804 -32.54329 -32.00446 -31.86450 -31.62067 -31.40835 -30.35552 -28.78324 -25.48228 -24.36517 -23.96889 -23.19784 -22.60958 -21.40930 -20.19512 -19.59131 -18.52479 -18.12422 -17.15771 -16.63667 -16.09428 -15.79608 -15.49789 -15.12928 -14.92999 -14.62999 -14.41918 -14.30992 -14.14344 -14.11138 -13.80330 -13.66756 -13.54777 -13.22818 -13.08300 -12.88186 -12.81782 -12.59182 -12.43549 -12.09285 -11.83249 -11.49082 -11.40051 -11.18299 -10.87784 -10.71443 -10.31066 -10.27642 -10.15811 -10.11240 -10.03703 -9.84843 -9.82072 -9.03889 -8.92614 -8.70633 -8.08543 -7.92912 -7.81103 -7.33133 -5.28956 -1.98275 -0.20607 0.26154 1.40867 2.23166 3.07653 3.19807 3.57827 3.80966 3.97267 4.15878 4.24318 4.53502 4.66229 4.79516 4.86370 4.90810 5.02479 5.10235 5.18124 5.20829 5.23751 5.35667 5.41627 5.52616 5.56816 5.59356 5.68466 5.71484 5.73036 5.83874 5.88757 5.94197 6.00031 6.02791 6.12349 6.24672 6.27631 6.30045 6.39083 6.46593 6.52600 6.58768 6.59910 6.74044 6.80553 6.88866 6.96115 7.49987 7.53816 7.67821 8.50249 10.21460 10.58818 Molecular weight = 343.16amu Principal moments of inertia in cm(-1) A = 0.018624 B = 0.003036 C = 0.002937 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1503.110042 B = 9220.994904 C = 9531.146965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.514 3.486 3 O -0.676 6.676 4 C -0.140 4.140 5 C 0.576 3.424 6 O -0.523 6.523 7 N -0.674 5.674 8 C 0.206 3.794 9 C -0.160 4.160 10 C -0.026 4.026 11 C -0.058 4.058 12 C -0.115 4.115 13 C 0.315 3.685 14 O -0.686 6.686 15 O -0.688 6.688 16 C -0.076 4.076 17 C -0.042 4.042 18 C -0.079 4.079 19 C -0.092 4.092 20 C -0.078 4.078 21 C -0.121 4.121 22 C -0.128 4.128 23 C -0.116 4.116 24 C -0.137 4.137 25 C -0.099 4.099 26 H 0.415 0.585 27 H 0.143 0.857 28 H 0.169 0.831 29 H 0.170 0.830 30 H 0.329 0.671 31 H 0.329 0.671 32 H 0.175 0.825 33 H 0.144 0.856 34 H 0.160 0.840 35 H 0.061 0.939 36 H 0.063 0.937 37 H 0.046 0.954 38 H 0.087 0.913 39 H 0.050 0.950 40 H 0.065 0.935 41 H 0.066 0.934 42 H 0.056 0.944 43 H 0.060 0.940 44 H 0.066 0.934 45 H 0.075 0.925 46 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.236 -12.320 6.019 14.088 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 -0.600 6.600 2 C 0.347 3.653 3 O -0.591 6.591 4 C -0.146 4.146 5 C 0.369 3.631 6 O -0.399 6.399 7 N -0.318 5.318 8 C 0.108 3.892 9 C -0.182 4.182 10 C -0.027 4.027 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.516 6.516 15 O -0.517 6.517 16 C -0.093 4.093 17 C -0.043 4.043 18 C -0.098 4.098 19 C -0.112 4.112 20 C -0.116 4.116 21 C -0.159 4.159 22 C -0.166 4.166 23 C -0.153 4.153 24 C -0.175 4.175 25 C -0.137 4.137 26 H 0.254 0.746 27 H 0.160 0.840 28 H 0.186 0.814 29 H 0.187 0.813 30 H 0.164 0.836 31 H 0.163 0.837 32 H 0.192 0.808 33 H 0.162 0.838 34 H 0.177 0.823 35 H 0.080 0.920 36 H 0.082 0.918 37 H 0.064 0.936 38 H 0.105 0.895 39 H 0.069 0.931 40 H 0.084 0.916 41 H 0.085 0.915 42 H 0.075 0.925 43 H 0.079 0.921 44 H 0.084 0.916 45 H 0.094 0.906 46 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 3.780 -10.987 5.206 12.732 hybrid contribution -1.133 -1.958 0.468 2.310 sum 2.647 -12.945 5.674 14.379 Atomic orbital electron populations 1.90707 1.17240 1.89870 1.62135 1.17667 0.86007 0.84797 0.76827 1.90678 1.73849 1.32538 1.62008 1.22208 0.96123 0.98766 0.97478 1.20516 0.79422 0.81395 0.81805 1.90525 1.60116 1.58289 1.30956 1.44099 1.47422 1.27944 1.12368 1.18064 0.89246 0.87387 0.94514 1.20820 1.02586 0.93581 1.01182 1.18013 0.95709 0.95397 0.93560 1.20953 0.97450 0.90328 0.98843 1.21018 0.93809 0.99075 0.99329 1.28227 0.81945 0.62359 0.96860 1.93508 1.64065 1.44083 1.49901 1.93510 1.62273 1.45737 1.50167 1.21745 0.99543 0.89281 0.98765 1.17615 0.96716 0.93186 0.96816 1.20931 0.99255 0.92807 0.96811 1.21443 0.92221 0.98207 0.99282 1.20898 0.98321 0.96263 0.96071 1.22127 1.01940 0.94038 0.97766 1.21607 0.99968 0.98269 0.96747 1.21342 0.98114 0.99906 0.95966 1.20907 1.00631 0.97265 0.98658 1.20300 0.99985 0.96703 0.96674 0.74645 0.83969 0.81408 0.81303 0.83626 0.83720 0.80753 0.83821 0.82254 0.91997 0.91845 0.93564 0.89455 0.93094 0.91621 0.91517 0.92518 0.92133 0.91561 0.90596 0.92259 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.68 -21.90 16.94 -20.23 -0.34 -22.24 16 2 C 0.51 14.91 6.38 36.00 0.23 15.14 16 3 O -0.68 -21.75 17.75 -20.22 -0.36 -22.10 16 4 C -0.14 -3.01 0.65 -157.42 -0.10 -3.11 16 5 C 0.58 11.21 2.39 -10.99 -0.03 11.18 16 6 O -0.52 -10.73 9.80 5.55 0.05 -10.67 16 7 N -0.67 -10.54 3.30 -9.88 -0.03 -10.57 16 8 C 0.21 2.73 6.23 -83.76 -0.52 2.21 16 9 C -0.16 -1.56 9.69 -38.96 -0.38 -1.93 16 10 C -0.03 -0.24 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.39 9.73 -39.53 -0.38 -0.78 16 12 C -0.11 -1.00 9.65 -39.64 -0.38 -1.38 16 13 C 0.32 3.73 9.78 -38.67 -0.38 3.35 16 14 O -0.69 -12.28 17.19 -57.73 -0.99 -13.27 16 15 O -0.69 -12.07 17.20 -57.73 -0.99 -13.06 16 16 C -0.08 -0.78 9.49 -38.78 -0.37 -1.15 16 17 C -0.04 -0.43 5.74 -106.82 -0.61 -1.04 16 18 C -0.08 -0.86 9.74 -39.48 -0.38 -1.24 16 19 C -0.09 -1.27 8.59 -39.75 -0.34 -1.61 16 20 C -0.08 -1.56 4.51 -27.44 -0.12 -1.68 16 21 C -0.12 -2.07 5.07 -25.62 -0.13 -2.20 16 22 C -0.13 -1.92 5.14 -27.44 -0.14 -2.06 16 23 C -0.12 -1.52 5.61 -27.35 -0.15 -1.68 16 24 C -0.14 -1.82 5.07 -29.60 -0.15 -1.97 16 25 C -0.10 -1.71 3.71 -29.60 -0.11 -1.82 16 26 H 0.42 5.87 7.13 -40.82 -0.29 5.58 16 27 H 0.14 0.98 8.06 -52.49 -0.42 0.56 16 28 H 0.17 0.56 8.06 -52.48 -0.42 0.14 16 29 H 0.17 1.38 7.73 -52.48 -0.41 0.97 16 30 H 0.33 4.94 8.90 45.56 0.41 5.34 16 31 H 0.33 4.85 8.90 45.56 0.41 5.25 16 32 H 0.18 1.74 7.73 -52.49 -0.41 1.33 16 33 H 0.14 1.23 8.06 -52.48 -0.42 0.81 16 34 H 0.16 2.64 6.19 -52.49 -0.32 2.32 16 35 H 0.06 1.40 7.71 -51.93 -0.40 1.00 16 36 H 0.06 1.19 6.63 -51.93 -0.34 0.85 16 37 H 0.05 0.69 8.14 -51.93 -0.42 0.27 16 38 H 0.09 1.64 6.06 -51.93 -0.31 1.33 16 39 H 0.05 0.69 8.14 -51.93 -0.42 0.27 16 40 H 0.07 1.05 4.13 -51.93 -0.21 0.84 16 41 H 0.07 0.90 6.98 -51.92 -0.36 0.54 16 42 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 43 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 44 H 0.07 0.83 4.48 -51.93 -0.23 0.60 16 45 H 0.08 1.34 7.47 -51.93 -0.39 0.96 16 46 H 0.06 1.02 7.63 -51.93 -0.40 0.63 16 LS Contribution 359.51 15.07 5.42 5.42 Total: -1.00 -40.55 359.51 -8.55 -49.10 By element: Atomic # 1 Polarization: 36.26 SS G_CDS: -6.23 Total: 30.04 kcal Atomic # 6 Polarization: 12.44 SS G_CDS: -5.07 Total: 7.37 kcal Atomic # 7 Polarization: -10.54 SS G_CDS: -0.03 Total: -10.57 kcal Atomic # 8 Polarization: -78.71 SS G_CDS: -2.63 Total: -81.34 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -40.55 -8.55 -49.10 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. REAL300009850702.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 54.329 kcal (2) G-P(sol) polarization free energy of solvation -40.549 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 13.780 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.549 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.097 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.231 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.25 seconds