Wall clock time and date at job start Fri Jan 17 2020 00:03:58 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.22300 * 1 3 3 O 1.22301 * 120.00446 * 2 1 4 4 C 1.47483 * 119.99614 * 180.02562 * 2 1 3 5 5 C 1.38723 * 119.77150 * 179.97438 * 4 2 1 6 6 C 1.40192 * 119.54356 * 179.97438 * 5 4 2 7 7 C 1.40889 * 121.18332 * 180.02562 * 6 5 4 8 8 C 1.36622 * 118.14778 * 179.20300 * 7 6 5 9 9 C 1.39271 * 119.88823 * 0.81298 * 8 7 6 10 10 N 1.31156 * 121.75246 * 359.43807 * 9 8 7 11 11 C 1.33501 * 121.41014 * 359.97438 * 10 9 8 12 12 C 1.41402 * 120.81555 * 180.02562 * 11 10 9 13 13 N 1.39508 * 120.01175 * 0.02562 * 12 11 10 14 14 C 1.46502 * 119.99978 * 179.72390 * 13 12 11 15 15 C 1.50707 * 109.46888 * 179.97438 * 14 13 12 16 16 C 1.37957 * 120.05786 * 259.97205 * 15 14 13 17 17 C 1.38385 * 120.11929 * 180.02562 * 16 15 14 18 18 C 1.38351 * 120.24788 * 359.70687 * 17 16 15 19 19 C 1.37999 * 120.11891 * 0.55373 * 18 17 16 20 20 C 1.39371 * 119.87493 * 359.46785 * 19 18 17 21 Xx 1.57002 * 120.12280 * 180.27860 * 20 19 18 22 21 O 1.42002 * 119.99873 * 359.97438 * 21 20 19 23 22 O 1.41994 * 120.00290 * 180.02562 * 21 20 19 24 23 C 1.36365 * 119.97483 * 179.72127 * 12 11 10 25 24 H 1.08000 * 120.22857 * 0.02562 * 5 4 2 26 25 H 1.07997 * 120.92498 * 359.97438 * 7 6 5 27 26 H 1.08003 * 120.05331 * 180.22810 * 8 7 6 28 27 H 1.08000 * 119.12505 * 179.41066 * 9 8 7 29 28 H 0.97001 * 119.99991 * 359.71749 * 13 12 11 30 29 H 1.08996 * 109.47090 * 59.99865 * 14 13 12 31 30 H 1.08999 * 109.46771 * 299.99441 * 14 13 12 32 31 H 1.07993 * 119.93853 * 0.02822 * 16 15 14 33 32 H 1.08002 * 119.87762 * 179.97438 * 17 16 15 34 33 H 1.08004 * 119.94499 * 180.27223 * 18 17 16 35 34 H 1.08002 * 120.06557 * 179.75064 * 19 18 17 36 35 H 0.96698 * 114.00051 * 180.02562 * 22 21 20 37 36 H 0.96703 * 113.99909 * 179.97438 * 23 21 20 38 37 H 1.08004 * 119.58176 * 180.25597 * 24 12 11 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 1.2230 0.0000 0.0000 3 8 1.8346 1.0591 0.0000 4 6 1.9603 -1.2773 -0.0006 5 6 3.3475 -1.2719 -0.0011 6 6 4.0436 -2.4888 -0.0011 7 6 5.4520 -2.5236 -0.0011 8 6 6.0666 -3.7436 0.0157 9 6 5.3005 -4.9067 0.0150 10 7 3.9895 -4.8696 0.0095 11 6 3.3262 -3.7110 0.0048 12 6 1.9125 -3.6856 -0.0006 13 7 1.1931 -4.8810 -0.0005 14 6 -0.2717 -4.8544 0.0000 15 6 -0.7996 -6.2660 -0.0006 16 6 -1.2369 -6.8396 -1.1766 17 6 -1.7224 -8.1355 -1.1785 18 6 -1.7667 -8.8649 -0.0038 19 6 -1.3369 -8.2992 1.1793 20 6 -0.8473 -6.9943 1.1871 21 8 -0.4005 -7.0913 3.7370 22 8 0.1471 -5.0173 2.5338 23 6 1.2524 -2.4924 0.0004 24 1 3.8876 -0.3366 -0.0007 25 1 6.0298 -1.6111 -0.0015 26 1 7.1448 -3.8061 0.0199 27 1 5.7992 -5.8646 0.0186 28 1 1.6628 -5.7297 -0.0009 29 1 -0.6259 -4.3340 -0.8897 30 1 -0.6252 -4.3343 0.8903 31 1 -1.2001 -6.2764 -2.0973 32 1 -2.0641 -8.5806 -2.1013 33 1 -2.1425 -9.8775 -0.0117 34 1 -1.3756 -8.8680 2.0965 35 1 -0.0741 -6.6096 4.5093 36 1 0.4284 -4.7061 3.4051 37 1 0.1724 -2.4804 0.0004 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300018408846.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:03:58 Heat of formation + Delta-G solvation = 55.662170 kcal Electronic energy + Delta-G solvation = -26575.599273 eV Core-core repulsion = 22517.643878 eV Total energy + Delta-G solvation = -4057.955394 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -42.42422 -40.92580 -40.00061 -38.95650 -36.97291 -35.17472 -34.60109 -32.96324 -32.05773 -31.93664 -31.55590 -31.04956 -30.16847 -27.47620 -25.97984 -25.09855 -23.77694 -23.07005 -22.50956 -21.57835 -19.62212 -18.77366 -18.38844 -17.59527 -17.10437 -17.02410 -16.69863 -16.49199 -16.19006 -15.96073 -15.82357 -15.58840 -15.25093 -15.10224 -14.75586 -14.45665 -14.33367 -14.21266 -14.04076 -13.77864 -13.60160 -13.38940 -12.86267 -12.82907 -12.58833 -12.09837 -10.88205 -10.69146 -10.59106 -10.56804 -10.50932 -10.44245 -10.14338 -10.07932 -9.87067 -9.56608 -9.35475 -8.38291 -6.21806 -2.29238 -0.82853 -0.54658 -0.52978 -0.28612 0.64877 1.38427 1.54277 2.20547 2.63023 2.74547 2.79849 3.02050 3.21937 3.34798 3.39697 3.49911 3.53542 3.66594 3.76383 3.80726 3.85760 3.89167 3.95355 4.07284 4.16771 4.28142 4.43372 4.46930 4.53503 4.60365 4.82392 4.85669 4.91220 4.95951 4.98713 5.03033 5.14581 5.24142 5.36256 5.49350 5.71725 6.53727 7.10660 7.40161 7.70449 8.04429 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.012114 B = 0.004779 C = 0.004049 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2310.806275 B = 5857.751073 C = 6913.154841 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.506 3.494 3 O -0.710 6.710 4 C -0.144 4.144 5 C 0.005 3.995 6 C -0.114 4.114 7 C -0.028 4.028 8 C -0.146 4.146 9 C 0.144 3.856 10 N -0.489 5.489 11 C 0.107 3.893 12 C 0.228 3.772 13 N -0.507 5.507 14 C 0.127 3.873 15 C -0.126 4.126 16 C -0.042 4.042 17 C -0.085 4.085 18 C -0.037 4.037 19 C -0.139 4.139 20 C 0.309 3.691 21 O -1.034 7.034 22 O -0.906 6.906 23 C -0.081 4.081 24 H 0.161 0.839 25 H 0.185 0.815 26 H 0.198 0.802 27 H 0.208 0.792 28 H 0.426 0.574 29 H 0.159 0.841 30 H 0.104 0.896 31 H 0.213 0.787 32 H 0.219 0.781 33 H 0.210 0.790 34 H 0.144 0.856 35 H 0.250 0.750 36 H 0.259 0.741 37 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.722 -19.706 -19.726 29.529 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 -0.632 6.632 2 C 0.345 3.655 3 O -0.627 6.627 4 C -0.148 4.148 5 C -0.014 4.014 6 C -0.117 4.117 7 C -0.052 4.052 8 C -0.165 4.165 9 C -0.023 4.023 10 N -0.201 5.201 11 C -0.020 4.020 12 C 0.108 3.892 13 N -0.141 5.141 14 C 0.005 3.995 15 C -0.127 4.127 16 C -0.059 4.059 17 C -0.101 4.101 18 C -0.055 4.055 19 C -0.156 4.156 20 C 0.299 3.701 21 O -0.853 6.853 22 O -0.721 6.721 23 C -0.102 4.102 24 H 0.179 0.821 25 H 0.202 0.798 26 H 0.215 0.785 27 H 0.225 0.775 28 H 0.266 0.734 29 H 0.176 0.824 30 H 0.120 0.880 31 H 0.230 0.770 32 H 0.235 0.765 33 H 0.226 0.774 34 H 0.162 0.838 35 H 0.077 0.923 36 H 0.089 0.911 37 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 8.171 -20.783 -20.879 30.572 hybrid contribution 0.886 1.891 3.474 4.054 sum 9.058 -18.891 -17.405 27.237 Atomic orbital electron populations 1.90722 1.19043 1.91021 1.62419 1.17177 0.85913 0.86255 0.76182 1.90705 1.74052 1.35300 1.62665 1.22024 0.95946 0.96991 0.99830 1.22198 0.92697 0.98801 0.87705 1.18903 0.96709 0.91867 1.04195 1.22160 0.90322 1.02052 0.90690 1.22556 1.04507 0.91297 0.98188 1.23949 0.87669 1.01801 0.88842 1.67844 1.12740 1.26321 1.13209 1.18532 0.91202 0.90669 1.01594 1.17611 0.89846 0.86343 0.95436 1.45726 1.07530 1.07452 1.53422 1.21391 0.78036 0.94917 1.05116 1.20504 1.06448 0.97322 0.88446 1.22034 0.93931 0.96498 0.93452 1.22355 0.94752 0.92340 1.00684 1.22013 0.94708 1.02575 0.86174 1.22036 0.99680 0.91350 1.02583 1.28767 0.99680 0.87710 0.53952 1.93389 1.89463 1.65319 1.37128 1.93205 1.92075 1.60282 1.26563 1.20996 1.01837 0.89829 0.97517 0.82121 0.79822 0.78496 0.77525 0.73449 0.82409 0.87957 0.77011 0.76461 0.77354 0.83825 0.92289 0.91112 0.84284 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 -0.71 -49.51 17.20 17.78 0.31 -49.20 16 2 C 0.51 31.76 8.00 70.26 0.56 32.32 16 3 O -0.71 -47.42 17.20 17.78 0.31 -47.11 16 4 C -0.14 -6.83 5.87 -20.14 -0.12 -6.95 16 5 C 0.00 0.18 9.34 22.86 0.21 0.39 16 6 C -0.11 -3.23 5.74 -21.30 -0.12 -3.35 16 7 C -0.03 -0.46 9.89 22.54 0.22 -0.24 16 8 C -0.15 -1.60 10.03 22.14 0.22 -1.37 16 9 C 0.14 2.15 11.15 85.04 0.95 3.10 16 10 N -0.49 -12.18 9.56 -188.08 -1.80 -13.97 16 11 C 0.11 3.27 6.62 40.53 0.27 3.54 16 12 C 0.23 8.01 6.65 38.26 0.25 8.26 16 13 N -0.51 -15.80 4.93 -343.20 -1.69 -17.49 16 14 C 0.13 3.83 4.06 85.63 0.35 4.17 16 15 C -0.13 -3.08 5.28 -19.65 -0.10 -3.18 16 16 C -0.04 -0.35 9.66 22.24 0.21 -0.14 16 17 C -0.08 -0.24 10.04 22.33 0.22 -0.02 16 18 C -0.04 -0.34 10.03 22.24 0.22 -0.11 16 19 C -0.14 -3.67 9.75 22.49 0.22 -3.46 16 20 C 0.31 11.49 9.76 22.82 0.22 11.71 16 21 O -1.03 -76.00 17.25 -127.47 -2.20 -78.20 16 22 O -0.91 -58.25 13.35 -127.47 -1.70 -59.96 16 23 C -0.08 -3.43 8.78 22.42 0.20 -3.23 16 24 H 0.16 5.57 7.61 -2.91 -0.02 5.55 16 25 H 0.18 1.85 8.06 -2.91 -0.02 1.82 16 26 H 0.20 0.23 8.06 -2.91 -0.02 0.21 16 27 H 0.21 1.31 8.06 -2.91 -0.02 1.28 16 28 H 0.43 12.31 7.82 -92.71 -0.73 11.58 16 29 H 0.16 3.14 7.78 -2.39 -0.02 3.12 16 30 H 0.10 4.57 5.56 -2.39 -0.01 4.56 16 31 H 0.21 -0.15 8.03 -2.91 -0.02 -0.17 16 32 H 0.22 -1.75 8.06 -2.91 -0.02 -1.77 16 33 H 0.21 -0.07 8.06 -2.91 -0.02 -0.10 16 34 H 0.14 4.73 7.77 -2.91 -0.02 4.70 16 35 H 0.25 18.90 8.90 -74.06 -0.66 18.24 16 36 H 0.26 18.27 8.90 -74.06 -0.66 17.61 16 37 H 0.14 6.20 6.15 -2.91 -0.02 6.18 16 Total: -1.00 -146.62 328.96 -5.06 -151.68 By element: Atomic # 1 Polarization: 75.09 SS G_CDS: -2.28 Total: 72.81 kcal Atomic # 6 Polarization: 37.44 SS G_CDS: 4.00 Total: 41.44 kcal Atomic # 7 Polarization: -27.97 SS G_CDS: -3.49 Total: -31.46 kcal Atomic # 8 Polarization: -231.18 SS G_CDS: -3.29 Total: -234.47 kcal Total: -146.62 -5.06 -151.68 kcal The number of atoms in the molecule is 37 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. REAL300018408846.mol2 38 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 207.340 kcal (2) G-P(sol) polarization free energy of solvation -146.617 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 60.723 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.061 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -151.678 kcal (6) G-S(sol) free energy of system = (1) + (5) 55.662 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds