Wall clock time and date at job start Mon Jan 13 2020 20:12:21 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 1.21279 * 1 3 3 C 1.50708 * 119.99499 * 2 1 4 4 C 1.52998 * 109.47243 * 0.02562 * 3 2 1 5 5 O 1.42655 * 109.50613 * 65.10456 * 4 3 2 6 Xx 1.42101 * 108.79715 * 119.98513 * 5 4 3 7 6 O 1.41997 * 126.47916 * 179.97438 * 6 5 4 8 7 C 1.57030 * 107.04254 * 0.02562 * 6 5 4 9 8 C 1.39040 * 132.97998 * 179.97438 * 8 6 5 10 9 C 1.38115 * 119.71358 * 180.02562 * 9 8 6 11 10 C 1.38347 * 120.05159 * 359.97438 * 10 9 8 12 11 C 1.38417 * 120.38535 * 359.97438 * 11 10 9 13 12 C 1.37927 * 120.07117 * 0.03977 * 12 11 10 14 13 N 1.34769 * 120.00477 * 179.97438 * 2 1 3 15 14 C 1.47427 * 125.65016 * 180.02562 * 14 2 1 16 15 C 1.54906 * 104.83330 * 204.09267 * 15 14 2 17 16 C 1.55156 * 101.58564 * 322.99343 * 16 15 14 18 17 C 1.47025 * 125.64772 * 359.71700 * 14 2 1 19 18 H 1.09008 * 109.88143 * 59.55793 * 18 14 2 20 19 C 1.50697 * 109.88459 * 298.39615 * 18 14 2 21 20 N 1.32105 * 126.53294 * 314.68599 * 20 18 14 22 21 N 1.28938 * 107.64320 * 179.87031 * 21 20 18 23 22 N 1.28784 * 108.89397 * 0.39646 * 22 21 20 24 23 N 1.28942 * 108.88899 * 359.75302 * 23 22 21 25 24 H 1.08997 * 109.46852 * 240.00118 * 3 2 1 26 25 H 1.08997 * 109.47120 * 119.99941 * 3 2 1 27 26 H 1.09002 * 109.49816 * 305.07414 * 4 3 2 28 27 H 0.96701 * 114.00180 * 0.02562 * 7 6 5 29 28 H 1.08003 * 120.14633 * 0.02562 * 9 8 6 30 29 H 1.07997 * 119.97127 * 179.72399 * 10 9 8 31 30 H 1.08009 * 119.80783 * 179.97438 * 11 10 9 32 31 H 1.07999 * 119.96148 * 179.97438 * 12 11 10 33 32 H 1.08993 * 110.36787 * 322.93637 * 15 14 2 34 33 H 1.09000 * 110.36217 * 85.14637 * 15 14 2 35 34 H 1.08999 * 111.00096 * 81.06378 * 16 15 14 36 35 H 1.08998 * 111.00590 * 204.91701 * 16 15 14 37 36 H 1.08998 * 110.72658 * 153.85980 * 17 16 15 38 37 H 1.09002 * 110.72184 * 276.96707 * 17 16 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 8 0.2326 2.4620 1.2207 6 8 -0.0943 4.0786 3.1480 7 6 1.4346 4.5362 1.0063 8 6 1.9988 5.7985 1.1525 9 6 2.8416 6.2891 0.1744 10 6 3.1223 5.5259 -0.9448 11 6 2.5631 4.2684 -1.0930 12 6 1.7199 3.7683 -0.1229 13 7 1.8867 -1.1671 0.0005 14 6 3.3539 -1.3121 0.0011 15 6 3.6143 -2.7116 -0.6097 16 6 2.4341 -3.5315 -0.0247 17 6 1.2806 -2.5066 0.0070 18 1 0.6508 -2.6327 -0.8737 19 6 0.4606 -2.6920 1.2577 20 7 0.8195 -2.3716 2.4880 21 7 -0.1548 -2.6833 3.2730 22 7 -1.1067 -3.1957 2.5730 23 7 -0.7516 -3.2114 1.3336 24 1 2.5928 1.3630 -0.8900 25 1 2.5928 1.3630 0.8900 26 1 0.2864 2.3611 -0.8400 27 1 -0.6763 3.4156 3.5439 28 1 1.7790 6.3929 2.0271 29 1 3.2786 7.2709 0.2816 30 1 3.7816 5.9136 -1.7075 31 1 2.7866 3.6787 -1.9697 32 1 3.8118 -0.5382 -0.6147 33 1 3.7394 -1.2631 1.0195 34 1 3.5650 -2.6781 -1.6981 35 1 4.5715 -3.1118 -0.2757 36 1 2.1887 -4.3718 -0.6741 37 1 2.6674 -3.8790 0.9818 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300019907050.mol2 38 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 20:12:21 Heat of formation + Delta-G solvation = 130.131974 kcal Electronic energy + Delta-G solvation = -26333.859381 eV Core-core repulsion = 22346.914741 eV Total energy + Delta-G solvation = -3986.944639 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 8.97 seconds Orbital eigenvalues (eV) -43.40210 -41.33777 -40.73709 -38.59838 -36.76116 -33.28048 -32.90236 -32.75771 -32.61794 -32.40713 -31.83211 -30.70357 -29.12425 -25.94885 -24.56229 -23.57783 -23.06090 -22.66383 -22.24319 -21.39004 -19.90537 -18.47923 -17.66615 -17.43796 -17.06383 -16.72534 -16.34292 -16.14202 -15.92556 -15.42997 -15.33541 -15.13396 -14.68948 -14.66916 -14.32273 -14.14900 -14.01806 -13.81461 -13.61736 -13.37068 -12.88998 -12.73415 -12.47018 -12.33210 -12.09906 -11.70717 -11.29477 -11.14340 -11.08093 -10.97668 -10.75831 -10.68898 -10.68006 -10.35962 -10.00815 -9.87542 -9.63015 -6.90460 -2.82767 -0.60686 -0.31936 1.57728 1.91088 2.09291 2.10603 2.34984 2.74559 2.82446 3.35525 3.45576 3.57597 3.71875 3.72582 3.79433 3.82169 3.88255 4.04301 4.10334 4.19145 4.25788 4.33114 4.54147 4.58846 4.67091 4.72603 4.76291 4.87312 4.89667 4.92661 5.00185 5.12306 5.17687 5.31922 5.39388 5.40302 5.46492 5.60708 5.91139 6.27851 6.34865 6.60945 7.24531 8.98939 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.017533 B = 0.004724 C = 0.003979 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1596.620669 B = 5925.723450 C = 7035.673327 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.591 6.591 2 C 0.513 3.487 3 C -0.133 4.133 4 C 0.108 3.892 5 O -0.466 6.466 6 O -0.803 6.803 7 C 0.257 3.743 8 C -0.119 4.119 9 C -0.042 4.042 10 C -0.061 4.061 11 C -0.055 4.055 12 C -0.075 4.075 13 N -0.606 5.606 14 C 0.091 3.909 15 C -0.106 4.106 16 C -0.114 4.114 17 C 0.240 3.760 18 H 0.070 0.930 19 C 0.070 3.930 20 N -0.393 5.393 21 N -0.228 5.228 22 N -0.226 5.226 23 N -0.413 5.413 24 H 0.167 0.833 25 H 0.095 0.905 26 H 0.105 0.895 27 H 0.317 0.683 28 H 0.177 0.823 29 H 0.222 0.778 30 H 0.222 0.778 31 H 0.215 0.785 32 H 0.130 0.870 33 H 0.055 0.945 34 H 0.109 0.891 35 H 0.116 0.884 36 H 0.101 0.899 37 H 0.050 0.950 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.022 22.582 -21.966 40.861 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 -0.471 6.471 2 C 0.303 3.697 3 C -0.173 4.173 4 C 0.045 3.955 5 O -0.413 6.413 6 O -0.631 6.631 7 C 0.250 3.750 8 C -0.136 4.136 9 C -0.058 4.058 10 C -0.078 4.078 11 C -0.071 4.071 12 C -0.076 4.076 13 N -0.340 5.340 14 C -0.030 4.030 15 C -0.143 4.143 16 C -0.153 4.153 17 C 0.132 3.868 18 H 0.088 0.912 19 C -0.214 4.214 20 N -0.257 5.257 21 N -0.220 5.220 22 N -0.218 5.218 23 N -0.277 5.277 24 H 0.185 0.815 25 H 0.113 0.887 26 H 0.121 0.879 27 H 0.149 0.851 28 H 0.194 0.806 29 H 0.239 0.761 30 H 0.239 0.761 31 H 0.232 0.768 32 H 0.147 0.853 33 H 0.074 0.926 34 H 0.127 0.873 35 H 0.134 0.866 36 H 0.119 0.881 37 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges 25.077 23.033 -21.138 40.077 hybrid contribution -2.263 -1.460 1.712 3.191 sum 22.813 21.574 -19.426 36.922 Atomic orbital electron populations 1.90749 1.17305 1.87806 1.51237 1.21126 0.87452 0.86084 0.75049 1.22275 0.98738 0.89035 1.07232 1.20544 0.92946 0.89729 0.92328 1.95220 1.57865 1.58546 1.29659 1.93307 1.69807 1.43473 1.56479 1.30086 0.82975 0.92108 0.69815 1.22369 0.96361 0.90576 1.04313 1.22145 0.92403 1.02641 0.88636 1.22427 0.96413 0.90863 0.98069 1.21821 0.91395 0.97520 0.96409 1.22272 0.99600 0.94564 0.91125 1.48634 1.09227 1.03810 1.72351 1.22736 0.77557 1.00835 1.01823 1.22808 0.97680 0.91860 1.01953 1.22625 0.93820 0.97006 1.01893 1.19542 0.93595 0.84720 0.88972 0.91188 1.26337 0.93752 1.04850 0.96448 1.74420 1.25529 1.24394 1.01391 1.77820 0.98135 1.18065 1.27985 1.77811 1.24749 1.21500 0.97726 1.74478 1.14205 1.24642 1.14374 0.81520 0.88663 0.87929 0.85117 0.80615 0.76120 0.76097 0.76794 0.85258 0.92640 0.87301 0.86580 0.88092 0.93129 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -0.59 -35.28 15.27 10.66 0.16 -35.12 16 2 C 0.51 22.81 7.52 87.66 0.66 23.47 16 3 C -0.13 -3.87 4.40 29.85 0.13 -3.73 16 4 C 0.11 3.61 3.12 29.79 0.09 3.71 16 5 O -0.47 -24.93 13.93 -121.96 -1.70 -26.63 16 6 O -0.80 -46.19 18.54 -128.58 -2.38 -48.58 16 7 C 0.26 6.35 10.28 22.77 0.23 6.59 16 8 C -0.12 -1.27 10.09 22.43 0.23 -1.05 16 9 C -0.04 0.13 10.04 22.27 0.22 0.35 16 10 C -0.06 0.40 10.04 22.34 0.22 0.62 16 11 C -0.05 -0.04 10.04 22.24 0.22 0.18 16 12 C -0.07 -1.31 5.56 -19.69 -0.11 -1.42 16 13 N -0.61 -24.04 3.06 -792.16 -2.42 -26.46 16 14 C 0.09 2.22 6.69 86.85 0.58 2.80 16 15 C -0.11 -2.07 7.09 31.98 0.23 -1.84 16 16 C -0.11 -3.82 6.47 31.79 0.21 -3.62 16 17 C 0.24 11.14 3.40 44.60 0.15 11.29 16 18 H 0.07 3.33 8.14 -2.38 -0.02 3.31 16 19 C 0.07 4.47 6.31 138.58 0.87 5.34 16 20 N -0.39 -27.16 12.43 -51.30 -0.64 -27.80 16 21 N -0.23 -17.00 13.47 37.02 0.50 -16.50 16 22 N -0.23 -16.92 13.47 37.02 0.50 -16.43 16 23 N -0.41 -29.30 12.43 -51.30 -0.64 -29.94 16 24 H 0.17 2.12 7.85 -2.39 -0.02 2.10 16 25 H 0.10 2.85 8.14 -2.39 -0.02 2.83 16 26 H 0.10 3.50 7.95 -2.39 -0.02 3.48 16 27 H 0.32 18.79 9.30 -74.06 -0.69 18.10 16 28 H 0.18 1.89 8.06 -2.91 -0.02 1.86 16 29 H 0.22 -2.74 8.06 -2.91 -0.02 -2.77 16 30 H 0.22 -3.69 8.06 -2.91 -0.02 -3.71 16 31 H 0.22 -1.61 8.06 -2.91 -0.02 -1.63 16 32 H 0.13 1.63 7.48 -2.39 -0.02 1.62 16 33 H 0.06 1.54 8.14 -2.39 -0.02 1.52 16 34 H 0.11 1.49 8.14 -2.39 -0.02 1.47 16 35 H 0.12 1.59 8.14 -2.39 -0.02 1.57 16 36 H 0.10 2.90 8.14 -2.39 -0.02 2.88 16 37 H 0.05 1.99 7.84 -2.39 -0.02 1.97 16 Total: -1.00 -146.52 325.13 -3.65 -150.17 By element: Atomic # 1 Polarization: 35.57 SS G_CDS: -0.97 Total: 34.60 kcal Atomic # 6 Polarization: 38.74 SS G_CDS: 3.94 Total: 42.69 kcal Atomic # 7 Polarization: -114.43 SS G_CDS: -2.70 Total: -117.13 kcal Atomic # 8 Polarization: -106.41 SS G_CDS: -3.92 Total: -110.33 kcal Total: -146.52 -3.65 -150.17 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. REAL300019907050.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 280.301 kcal (2) G-P(sol) polarization free energy of solvation -146.522 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.779 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.169 kcal (6) G-S(sol) free energy of system = (1) + (5) 130.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.99 seconds