Wall clock time and date at job start Mon Jan 13 2020 22:17:33 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 * 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 1.21922 * 1 3 3 O 1.21922 * 120.00000 * 2 1 4 4 C 1.50704 * 119.99666 * 180.02562 * 2 1 3 5 5 C 1.50699 * 109.63157 * 359.97438 * 4 2 1 6 6 O 1.21278 * 119.99694 * 249.79819 * 5 4 2 7 7 N 1.34773 * 120.00176 * 69.78849 * 5 4 2 8 8 C 1.46926 * 120.62974 * 353.62764 * 7 5 4 9 9 C 1.53192 * 108.77323 * 233.58302 * 8 7 5 10 10 C 1.53034 * 109.31332 * 305.36453 * 9 8 7 11 11 C 1.53005 * 109.46058 * 181.38927 * 10 9 8 12 Xx 1.57004 * 109.47037 * 175.00037 * 11 10 9 13 12 O 1.41993 * 119.99998 * 359.97438 * 12 11 10 14 13 O 1.41998 * 119.99844 * 179.97438 * 12 11 10 15 14 C 1.53036 * 109.54123 * 61.36605 * 10 9 8 16 15 C 1.46927 * 120.63344 * 173.59873 * 7 5 4 17 16 C 1.50471 * 109.78916 * 120.49051 * 4 2 1 18 17 C 1.54073 * 112.49727 * 213.95169 * 17 4 2 19 18 C 1.54067 * 112.81416 * 318.28238 * 18 17 4 20 19 C 1.50470 * 112.49735 * 318.28168 * 19 18 17 21 20 C 1.54238 * 108.52526 * 94.15518 * 20 19 18 22 21 C 1.45544 * 112.40374 * 280.01471 * 21 20 19 23 22 H 1.08992 * 109.59123 * 113.79406 * 8 7 5 24 23 H 1.09005 * 109.58527 * 353.36667 * 8 7 5 25 24 H 1.09005 * 109.49794 * 185.40868 * 9 8 7 26 25 H 1.09001 * 109.49678 * 65.31916 * 9 8 7 27 26 H 1.09002 * 109.45959 * 301.34456 * 10 9 8 28 27 H 1.08997 * 109.46693 * 294.99499 * 11 10 9 29 28 H 1.08994 * 109.47464 * 54.99544 * 11 10 9 30 29 H 0.96706 * 114.00258 * 179.97438 * 13 12 11 31 30 H 0.96697 * 114.00098 * 180.02562 * 14 12 11 32 31 H 1.08999 * 109.49937 * 58.58505 * 15 10 9 33 32 H 1.09000 * 109.50131 * 178.65483 * 15 10 9 34 33 H 1.08997 * 109.58025 * 6.63001 * 16 7 5 35 34 H 1.08996 * 109.58499 * 246.20949 * 16 7 5 36 35 H 1.09003 * 108.87743 * 334.72522 * 17 4 2 37 36 H 1.08997 * 108.88494 * 93.17641 * 17 4 2 38 37 H 1.09000 * 108.81362 * 197.41773 * 18 17 4 39 38 H 1.09006 * 108.81073 * 79.14315 * 18 17 4 40 39 H 1.09004 * 108.87166 * 197.50073 * 19 18 17 41 40 H 1.09001 * 108.87470 * 79.06151 * 19 18 17 42 41 H 1.08997 * 109.62696 * 334.43792 * 20 19 18 43 42 H 1.09005 * 109.62542 * 213.86163 * 20 19 18 44 43 H 1.08997 * 108.89945 * 159.25835 * 21 20 19 45 44 H 1.09004 * 108.89162 * 40.76182 * 21 20 19 46 45 H 1.09006 * 108.89135 * 301.18223 * 22 21 20 47 46 H 1.08993 * 108.89888 * 182.68804 * 22 21 20 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 -1.3052 -0.0006 5 6 0.9965 -2.4533 -0.0005 6 8 0.8805 -3.1504 0.9851 7 7 0.2524 -2.7053 -1.0955 8 6 0.2780 -1.7902 -2.2448 9 6 -1.1596 -1.3828 -2.5826 10 6 -2.0045 -2.6402 -2.7991 11 6 -3.4329 -2.2369 -3.1708 12 8 -3.6557 -4.8022 -3.4539 13 8 -5.6299 -3.4031 -3.8946 14 6 -2.0271 -3.4694 -1.5130 15 6 -0.5994 -3.9005 -1.1630 16 6 2.8495 -1.3867 -1.2207 17 6 2.9796 -2.8247 -1.7582 18 6 3.1532 -3.8679 -0.6378 19 6 4.0907 -3.4015 0.4428 20 6 3.2579 -2.7534 1.5678 21 6 2.8682 -1.3870 1.2526 22 1 0.7264 -2.2924 -3.1019 23 1 0.8595 -0.9034 -1.9928 24 1 -1.1631 -0.7811 -3.4916 25 1 -1.5760 -0.8018 -1.7597 26 1 -1.5732 -3.2330 -3.6058 27 1 -3.8950 -1.7202 -2.3297 28 1 -3.4099 -1.5743 -4.0360 29 1 -4.2473 -5.5318 -3.6840 30 1 -6.0592 -4.2476 -4.0884 31 1 -2.4354 -2.8689 -0.7001 32 1 -2.6485 -4.3527 -1.6605 33 1 -0.5967 -4.4060 -0.1974 34 1 -0.2224 -4.5749 -1.9319 35 1 2.4264 -0.7551 -2.0019 36 1 3.8420 -1.0139 -0.9674 37 1 3.8424 -2.8750 -2.4223 38 1 2.0841 -3.0686 -2.3299 39 1 3.5443 -4.7886 -1.0709 40 1 2.1791 -4.0748 -0.1946 41 1 4.7859 -2.6687 0.0333 42 1 4.6435 -4.2526 0.8405 43 1 3.8463 -2.7499 2.4853 44 1 2.3591 -3.3485 1.7292 45 1 3.7668 -0.7937 1.0836 46 1 2.3264 -0.9697 2.1014 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850772.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 22:17:33 Heat of formation + Delta-G solvation = -99.249854 kcal Electronic energy + Delta-G solvation = -30262.951505 eV Core-core repulsion = 26193.143369 eV Total energy + Delta-G solvation = -4069.808136 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 2.73 seconds Orbital eigenvalues (eV) -42.84390 -39.75300 -39.13404 -37.63667 -35.57703 -34.79468 -33.36857 -33.15719 -32.77226 -32.17624 -31.78039 -29.20093 -26.80414 -25.66561 -24.60942 -24.19471 -22.44351 -21.66664 -21.09811 -20.61575 -19.54992 -17.79070 -17.30544 -16.86422 -16.43826 -16.23839 -15.74520 -15.70063 -15.48817 -15.41153 -15.13573 -15.02751 -14.92698 -14.67871 -14.50187 -14.36838 -14.20831 -13.86659 -13.48939 -13.29518 -13.14381 -12.99397 -12.57351 -12.37233 -12.36579 -12.16176 -11.99992 -11.70033 -11.48585 -11.32769 -11.16299 -10.90629 -10.83541 -10.73698 -10.32140 -10.14768 -10.08549 -9.84414 -9.49012 -9.37848 -6.26782 -2.00235 1.74302 2.10947 2.76036 3.00224 3.23233 3.38367 3.52506 3.56899 3.77499 3.79097 3.84000 3.98777 3.99880 4.15605 4.19544 4.23881 4.27173 4.30220 4.34778 4.40009 4.47249 4.58270 4.61188 4.66780 4.76874 4.85852 4.91831 4.92924 4.98318 5.01134 5.06421 5.08784 5.18850 5.24365 5.26094 5.29901 5.37935 5.43899 5.48117 5.60662 5.87361 6.46504 6.68956 6.88642 7.33372 8.00479 8.36769 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.020615 B = 0.005712 C = 0.005099 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.935379 B = 4900.630097 C = 5490.254269 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.499 3.501 3 O -0.725 6.725 4 C -0.141 4.141 5 C 0.574 3.426 6 O -0.577 6.577 7 N -0.600 5.600 8 C 0.106 3.894 9 C -0.108 4.108 10 C -0.130 4.130 11 C 0.407 3.593 12 O -0.721 6.721 13 O -0.816 6.816 14 C -0.131 4.131 15 C 0.115 3.885 16 C -0.092 4.092 17 C -0.121 4.121 18 C -0.142 4.142 19 C -0.104 4.104 20 C -0.160 4.160 21 C -0.067 4.067 22 H 0.105 0.895 23 H 0.082 0.918 24 H 0.132 0.868 25 H 0.072 0.928 26 H 0.136 0.864 27 H 0.163 0.837 28 H 0.196 0.804 29 H 0.327 0.673 30 H 0.319 0.681 31 H 0.055 0.945 32 H 0.100 0.900 33 H 0.071 0.929 34 H 0.089 0.911 35 H 0.063 0.937 36 H 0.062 0.938 37 H 0.084 0.916 38 H 0.078 0.922 39 H 0.075 0.925 40 H 0.060 0.940 41 H 0.062 0.938 42 H 0.075 0.925 43 H 0.055 0.945 44 H 0.104 0.896 45 H 0.057 0.943 46 H 0.015 0.985 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.033 -7.387 -9.249 12.219 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 -0.622 6.622 2 C 0.336 3.664 3 O -0.643 6.643 4 C -0.147 4.147 5 C 0.366 3.634 6 O -0.461 6.461 7 N -0.331 5.331 8 C -0.016 4.016 9 C -0.145 4.145 10 C -0.148 4.148 11 C 0.368 3.632 12 O -0.553 6.553 13 O -0.647 6.647 14 C -0.169 4.169 15 C -0.007 4.007 16 C -0.129 4.129 17 C -0.158 4.158 18 C -0.179 4.179 19 C -0.141 4.141 20 C -0.197 4.197 21 C -0.105 4.105 22 H 0.123 0.877 23 H 0.100 0.900 24 H 0.150 0.850 25 H 0.091 0.909 26 H 0.154 0.846 27 H 0.181 0.819 28 H 0.213 0.787 29 H 0.162 0.838 30 H 0.152 0.848 31 H 0.074 0.926 32 H 0.118 0.882 33 H 0.090 0.910 34 H 0.107 0.893 35 H 0.081 0.919 36 H 0.081 0.919 37 H 0.103 0.897 38 H 0.097 0.903 39 H 0.094 0.906 40 H 0.078 0.922 41 H 0.081 0.919 42 H 0.093 0.907 43 H 0.074 0.926 44 H 0.121 0.879 45 H 0.075 0.925 46 H 0.034 0.966 Dipole moment (debyes) X Y Z Total from point charges 3.597 -6.093 -8.405 10.986 hybrid contribution -0.928 -1.099 0.409 1.495 sum 2.669 -7.191 -7.995 11.080 Atomic orbital electron populations 1.90593 1.18352 1.90869 1.62389 1.18347 0.86065 0.86594 0.75375 1.90627 1.74510 1.35802 1.63338 1.21680 0.96924 0.96691 0.99376 1.19871 0.79517 0.82528 0.81501 1.90280 1.68899 1.52807 1.34073 1.47906 1.43870 1.24800 1.16510 1.22143 0.96554 0.94371 0.88555 1.22017 0.93682 0.93647 1.05200 1.22423 0.91436 0.99651 1.01313 1.32811 0.78314 0.45878 1.06172 1.93386 1.37015 1.32223 1.92716 1.93419 1.49370 1.26903 1.94962 1.22085 0.97218 1.01797 0.95826 1.21569 0.89550 0.86792 1.02762 1.21282 0.98578 0.98403 0.94652 1.22206 1.03527 0.91952 0.98138 1.21688 1.00931 0.98748 0.96563 1.21211 0.97386 1.00177 0.95328 1.21214 1.02942 0.96616 0.98903 1.19946 0.97210 0.98687 0.94653 0.87679 0.90021 0.84996 0.90883 0.84585 0.81888 0.78660 0.83843 0.84761 0.92605 0.88167 0.91034 0.89266 0.91904 0.91902 0.89712 0.90319 0.90588 0.92194 0.91934 0.90665 0.92638 0.87886 0.92475 0.96605 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 -42.46 14.81 19.05 0.28 -42.18 16 2 C 0.50 28.80 4.97 71.24 0.35 29.15 16 3 O -0.73 -47.20 17.75 19.05 0.34 -46.86 16 4 C -0.14 -6.39 0.43 -54.07 -0.02 -6.42 16 5 C 0.57 24.13 2.64 87.66 0.23 24.36 16 6 O -0.58 -26.73 11.25 -3.02 -0.03 -26.77 16 7 N -0.60 -19.78 1.95 -818.92 -1.60 -21.38 16 8 C 0.11 2.90 3.48 86.36 0.30 3.20 16 9 C -0.11 -2.17 5.30 30.67 0.16 -2.00 16 10 C -0.13 -2.19 1.86 -10.77 -0.02 -2.21 16 11 C 0.41 5.47 9.01 71.98 0.65 6.11 16 12 O -0.72 -23.04 14.55 -127.47 -1.85 -24.89 16 13 O -0.82 -30.68 17.78 -127.47 -2.27 -32.95 16 14 C -0.13 -3.25 5.21 30.67 0.16 -3.09 16 15 C 0.12 3.24 6.44 86.36 0.56 3.79 16 16 C -0.09 -3.31 3.74 30.14 0.11 -3.20 16 17 C -0.12 -3.29 5.06 31.32 0.16 -3.13 16 18 C -0.14 -4.08 5.27 30.14 0.16 -3.92 16 19 C -0.10 -3.08 5.61 30.20 0.17 -2.91 16 20 C -0.16 -5.99 5.16 28.74 0.15 -5.84 16 21 C -0.07 -2.99 4.16 28.74 0.12 -2.87 16 22 H 0.11 2.02 6.77 -2.39 -0.02 2.01 16 23 H 0.08 2.95 2.89 -2.38 -0.01 2.94 16 24 H 0.13 1.44 8.14 -2.38 -0.02 1.42 16 25 H 0.07 2.04 7.23 -2.39 -0.02 2.02 16 26 H 0.14 2.02 8.03 -2.39 -0.02 2.00 16 27 H 0.16 1.58 8.14 -2.39 -0.02 1.56 16 28 H 0.20 0.55 8.14 -2.39 -0.02 0.53 16 29 H 0.33 9.91 8.90 -74.05 -0.66 9.25 16 30 H 0.32 11.13 8.90 -74.06 -0.66 10.47 16 31 H 0.06 1.57 8.14 -2.39 -0.02 1.55 16 32 H 0.10 2.72 5.86 -2.39 -0.01 2.70 16 33 H 0.07 2.35 7.00 -2.39 -0.02 2.33 16 34 H 0.09 2.07 8.14 -2.39 -0.02 2.05 16 35 H 0.06 2.28 5.75 -2.39 -0.01 2.27 16 36 H 0.06 2.29 6.63 -2.39 -0.02 2.27 16 37 H 0.08 1.85 8.14 -2.39 -0.02 1.83 16 38 H 0.08 1.94 4.42 -2.38 -0.01 1.93 16 39 H 0.08 1.79 8.14 -2.38 -0.02 1.77 16 40 H 0.06 2.05 4.10 -2.39 -0.01 2.04 16 41 H 0.06 1.79 6.98 -2.39 -0.02 1.78 16 42 H 0.07 1.90 8.14 -2.38 -0.02 1.88 16 43 H 0.05 1.89 8.14 -2.39 -0.02 1.87 16 44 H 0.10 4.36 4.23 -49.68 -0.21 4.15 16 45 H 0.06 2.48 7.47 -2.38 -0.02 2.46 16 46 H 0.02 0.77 7.96 -2.39 -0.02 0.76 16 Total: -1.00 -94.34 322.83 -3.79 -98.14 By element: Atomic # 1 Polarization: 67.77 SS G_CDS: -1.90 Total: 65.87 kcal Atomic # 6 Polarization: 27.79 SS G_CDS: 3.24 Total: 31.02 kcal Atomic # 7 Polarization: -19.78 SS G_CDS: -1.60 Total: -21.38 kcal Atomic # 8 Polarization: -170.12 SS G_CDS: -3.54 Total: -173.65 kcal Total: -94.34 -3.79 -98.14 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. REAL300009850772.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 -1.114 kcal (2) G-P(sol) polarization free energy of solvation -94.341 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -95.455 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.794 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.136 kcal (6) G-S(sol) free energy of system = (1) + (5) -99.250 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.73 seconds