Wall clock time and date at job start Mon Jan 13 2020 22:51:03 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 1.21927 * 1 3 3 O 1.21912 * 120.00175 * 2 1 4 4 C 1.50697 * 119.99766 * 179.97438 * 2 1 3 5 5 N 1.46503 * 109.47497 * 0.02562 * 4 2 1 6 6 C 1.35431 * 119.47024 * 89.99951 * 5 4 2 7 7 C 1.35766 * 121.23163 * 180.30319 * 6 5 4 8 8 C 1.39468 * 120.12515 * 359.45090 * 7 6 5 9 9 C 1.39336 * 118.96355 * 0.53760 * 8 7 6 10 10 C 1.47077 * 120.58841 * 179.71472 * 9 8 7 11 11 O 1.21642 * 120.00332 * 255.28143 * 10 9 8 12 12 N 1.34782 * 119.99999 * 75.28061 * 10 9 8 13 13 C 1.47537 * 125.65951 * 184.84411 * 12 10 9 14 14 C 1.55352 * 104.88736 * 156.01331 * 13 12 10 15 15 C 1.53946 * 101.33322 * 36.02468 * 14 13 12 16 16 C 1.52510 * 115.78770 * 94.93646 * 15 14 13 17 17 C 1.54018 * 86.67825 * 93.33635 * 16 15 14 18 18 C 1.53006 * 113.64185 * 139.09326 * 17 16 15 19 Xx 1.56996 * 109.47310 * 87.20732 * 18 17 16 20 19 O 1.42001 * 120.00064 * 0.02562 * 19 18 17 21 20 O 1.42001 * 119.99899 * 179.97438 * 19 18 17 22 21 C 1.52502 * 115.79992 * 196.44526 * 15 14 13 23 22 C 1.47339 * 125.65913 * 5.14644 * 12 10 9 24 23 C 1.34657 * 119.47183 * 270.02615 * 5 4 2 25 24 O 1.21880 * 120.10071 * 359.94813 * 24 5 4 26 25 H 1.09000 * 109.47468 * 240.00462 * 4 2 1 27 26 H 1.09001 * 109.47425 * 120.00563 * 4 2 1 28 27 H 1.08003 * 119.38487 * 0.02562 * 6 5 4 29 28 H 1.08000 * 119.93142 * 179.69941 * 7 6 5 30 29 H 1.08003 * 120.51648 * 180.29551 * 8 7 6 31 30 H 1.09000 * 110.33158 * 274.98776 * 13 12 10 32 31 H 1.08999 * 110.33259 * 37.22504 * 13 12 10 33 32 H 1.08996 * 111.22508 * 277.95411 * 14 13 12 34 33 H 1.09003 * 110.96117 * 153.98278 * 14 13 12 35 34 H 1.09006 * 113.67749 * 207.78149 * 16 15 14 36 35 H 1.09003 * 113.68070 * 338.88832 * 16 15 14 37 36 H 1.08996 * 113.57317 * 269.85526 * 17 16 15 38 37 H 1.09005 * 109.46866 * 207.21008 * 18 17 16 39 38 H 1.09004 * 109.47146 * 327.20390 * 18 17 16 40 39 H 0.96700 * 114.00025 * 179.97438 * 20 19 18 41 40 H 0.96705 * 113.99655 * 180.02562 * 21 19 18 42 41 H 1.09005 * 113.67644 * 21.11955 * 22 15 14 43 42 H 1.08996 * 113.68231 * 152.22355 * 22 15 14 44 43 H 1.09002 * 109.98051 * 301.28784 * 23 12 10 45 44 H 1.08997 * 109.97423 * 62.53174 * 23 12 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4187 0.0005 6 6 0.5882 -2.9254 -1.1787 7 6 -0.2982 -3.9528 -1.2205 8 6 -0.7736 -4.5159 -0.0364 9 6 -0.3331 -3.9998 1.1806 10 6 -0.8160 -4.5622 2.4508 11 8 -1.6395 -3.9566 3.1102 12 7 -0.3462 -5.7488 2.8843 13 6 -0.8141 -6.4739 4.0810 14 6 -0.4577 -7.9617 3.8110 15 6 0.8788 -7.8211 3.0600 16 6 2.1359 -7.9325 3.9163 17 6 2.1396 -9.4302 3.5571 18 6 3.5335 -9.9861 3.2587 19 8 3.5116 -10.3207 5.8273 20 8 5.5145 -11.0097 4.5771 21 6 1.3425 -9.0554 2.2937 22 6 0.7243 -6.5341 2.2453 23 6 0.5893 -2.9216 1.1727 24 8 0.9904 -2.4525 2.2237 25 1 2.5993 -1.3626 0.8906 26 1 2.5995 -1.3633 -0.8893 27 1 0.9519 -2.5013 -2.1030 28 1 -0.6328 -4.3375 -2.1726 29 1 -1.4752 -5.3366 -0.0623 30 1 -0.2958 -6.1129 4.9693 31 1 -1.8917 -6.3580 4.1968 32 1 -1.2102 -8.4402 3.1842 33 1 -0.3259 -8.5069 4.7456 34 1 2.9885 -7.3841 3.5157 35 1 1.9634 -7.7366 4.9747 36 1 1.5793 -10.0482 4.2587 37 1 3.4486 -10.8342 2.5791 38 1 4.1430 -9.2097 2.7962 39 1 4.0071 -10.6356 6.5958 40 1 5.8453 -11.2679 5.4484 41 1 0.5385 -9.7534 2.0602 42 1 1.9697 -8.8258 1.4323 43 1 0.4478 -6.7742 1.2186 44 1 1.6573 -5.9707 2.2574 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850870.mol2 45 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 22:51:03 Heat of formation + Delta-G solvation = -99.799418 kcal Electronic energy + Delta-G solvation = -31673.432889 eV Core-core repulsion = 27017.663495 eV Total energy + Delta-G solvation = -4655.769394 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.160 amu Computer time = 3.04 seconds Orbital eigenvalues (eV) -42.58074 -41.84401 -40.21537 -39.50374 -38.06046 -37.10213 -35.53658 -35.02459 -32.80394 -32.37951 -32.17237 -31.09208 -30.28405 -29.28801 -27.67753 -27.00139 -26.00554 -24.14324 -23.69027 -22.09962 -21.18366 -20.53251 -19.56596 -18.73164 -18.62990 -17.98170 -17.51574 -17.26805 -17.00106 -16.61776 -16.33055 -16.04885 -15.75243 -15.63817 -15.48994 -15.41112 -15.12149 -15.06040 -14.85305 -14.72450 -14.31878 -13.94933 -13.66782 -13.53212 -13.44287 -13.23760 -13.09688 -13.03727 -12.93623 -12.82518 -12.31517 -11.64274 -11.59582 -11.53080 -11.36639 -11.21977 -11.01206 -10.93765 -10.81292 -10.62162 -10.50014 -9.90610 -9.87327 -9.76207 -8.94796 -6.31452 -1.82853 -0.32881 0.87772 1.20164 1.78805 1.95083 2.59121 2.74097 2.80734 3.08166 3.12476 3.32626 3.45441 3.55421 3.59570 3.70932 3.73767 3.86281 3.92444 3.93359 4.05915 4.11507 4.14655 4.23802 4.33086 4.41122 4.47014 4.61114 4.63416 4.73153 4.74775 4.81238 4.84447 4.91938 4.96036 5.00609 5.04130 5.15201 5.16691 5.27251 5.33986 5.60689 6.05690 6.34805 6.60144 6.79355 6.93642 7.02561 7.74537 8.02672 Molecular weight = 336.16amu Principal moments of inertia in cm(-1) A = 0.014839 B = 0.002961 C = 0.002777 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1886.457627 B = 9455.448008 C =10078.885423 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.465 3.535 3 O -0.731 6.731 4 C 0.039 3.961 5 N -0.462 5.462 6 C 0.158 3.842 7 C -0.226 4.226 8 C 0.061 3.939 9 C -0.309 4.309 10 C 0.603 3.397 11 O -0.591 6.591 12 N -0.610 5.610 13 C 0.094 3.906 14 C -0.093 4.093 15 C -0.091 4.091 16 C -0.136 4.136 17 C -0.162 4.162 18 C 0.399 3.601 19 O -0.748 6.748 20 O -0.804 6.804 21 C -0.050 4.050 22 C 0.113 3.887 23 C 0.512 3.488 24 O -0.617 6.617 25 H 0.090 0.910 26 H 0.149 0.851 27 H 0.196 0.804 28 H 0.210 0.790 29 H 0.183 0.817 30 H 0.046 0.954 31 H 0.068 0.932 32 H 0.114 0.886 33 H 0.097 0.903 34 H 0.102 0.898 35 H 0.056 0.944 36 H 0.136 0.864 37 H 0.194 0.806 38 H 0.173 0.827 39 H 0.324 0.676 40 H 0.322 0.678 41 H 0.136 0.864 42 H 0.141 0.859 43 H 0.111 0.889 44 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.752 -32.969 -8.849 34.144 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 -0.635 6.635 2 C 0.303 3.697 3 O -0.649 6.649 4 C -0.085 4.085 5 N -0.167 5.167 6 C 0.028 3.972 7 C -0.247 4.247 8 C 0.038 3.962 9 C -0.316 4.316 10 C 0.392 3.608 11 O -0.472 6.472 12 N -0.343 5.343 13 C -0.028 4.028 14 C -0.131 4.131 15 C -0.091 4.091 16 C -0.173 4.173 17 C -0.180 4.180 18 C 0.361 3.639 19 O -0.580 6.580 20 O -0.635 6.635 21 C -0.087 4.087 22 C -0.009 4.009 23 C 0.317 3.683 24 O -0.504 6.504 25 H 0.108 0.892 26 H 0.167 0.833 27 H 0.213 0.787 28 H 0.227 0.773 29 H 0.200 0.800 30 H 0.065 0.935 31 H 0.087 0.913 32 H 0.132 0.868 33 H 0.116 0.884 34 H 0.121 0.879 35 H 0.075 0.925 36 H 0.154 0.846 37 H 0.211 0.789 38 H 0.190 0.810 39 H 0.157 0.843 40 H 0.155 0.845 41 H 0.154 0.846 42 H 0.159 0.841 43 H 0.129 0.871 44 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges -1.793 -31.393 -9.200 32.762 hybrid contribution 1.078 0.808 2.740 3.053 sum -0.715 -30.584 -6.460 31.267 Atomic orbital electron populations 1.90649 1.19536 1.91138 1.62215 1.19272 0.86578 0.88267 0.75617 1.90639 1.74348 1.36158 1.63731 1.22910 0.92752 0.86637 1.06251 1.45172 1.36461 1.27363 1.07717 1.23096 0.92750 0.92102 0.89262 1.21141 1.02327 1.00369 1.00912 1.22217 0.90633 0.94519 0.88848 1.20448 1.10672 1.04418 0.96062 1.17418 0.79709 0.79458 0.84260 1.90757 1.36991 1.60540 1.58882 1.48463 1.38118 1.19536 1.28134 1.22495 0.99979 0.93177 0.87155 1.22573 0.95892 0.92423 1.02208 1.21916 0.95490 0.94576 0.97159 1.23230 0.98165 0.94961 1.00957 1.24076 0.93543 0.97451 1.02903 1.33010 0.86104 1.02347 0.42469 1.93399 1.43942 1.88086 1.32524 1.93361 1.54457 1.89720 1.25974 1.23099 0.98561 0.94277 0.92763 1.22122 0.89473 0.90709 0.98574 1.17295 0.83495 0.84614 0.82890 1.90841 1.62356 1.65106 1.32135 0.89155 0.83332 0.78676 0.77323 0.79973 0.93547 0.91301 0.86798 0.88425 0.87934 0.92462 0.84590 0.78898 0.80967 0.84258 0.84510 0.84615 0.84074 0.87095 0.92583 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 -0.72 -52.20 17.33 19.03 0.33 -51.87 16 2 C 0.46 30.60 8.12 71.24 0.58 31.18 16 3 O -0.73 -53.19 18.00 19.08 0.34 -52.84 16 4 C 0.04 1.83 5.88 85.63 0.50 2.33 16 5 N -0.46 -19.08 2.06 -653.77 -1.35 -20.43 16 6 C 0.16 4.24 10.25 83.56 0.86 5.10 16 7 C -0.23 -4.04 9.99 21.99 0.22 -3.82 16 8 C 0.06 1.31 9.72 22.83 0.22 1.53 16 9 C -0.31 -11.13 4.86 -19.79 -0.10 -11.22 16 10 C 0.60 22.94 6.84 86.56 0.59 23.53 16 11 O -0.59 -29.44 17.41 -4.16 -0.07 -29.52 16 12 N -0.61 -15.39 3.34 -816.44 -2.73 -18.12 16 13 C 0.09 1.95 6.91 86.99 0.60 2.56 16 14 C -0.09 -0.71 6.27 31.72 0.20 -0.51 16 15 C -0.09 -0.44 0.93 -52.17 -0.05 -0.49 16 16 C -0.14 -1.07 6.87 30.78 0.21 -0.86 16 17 C -0.16 -0.04 3.18 -10.12 -0.03 -0.07 16 18 C 0.40 -0.01 9.53 71.98 0.69 0.67 16 19 O -0.75 -21.33 16.53 -127.47 -2.11 -23.44 16 20 O -0.80 -25.17 17.78 -127.47 -2.27 -27.44 16 21 C -0.05 0.34 6.96 30.77 0.21 0.56 16 22 C 0.11 1.44 5.97 86.25 0.52 1.96 16 23 C 0.51 24.14 7.43 85.16 0.63 24.78 16 24 O -0.62 -36.40 16.11 -4.93 -0.08 -36.48 16 25 H 0.09 4.49 7.38 -2.39 -0.02 4.48 16 26 H 0.15 5.25 8.00 -2.39 -0.02 5.23 16 27 H 0.20 3.68 8.02 -2.91 -0.02 3.65 16 28 H 0.21 1.28 8.06 -2.91 -0.02 1.26 16 29 H 0.18 2.10 8.06 -2.91 -0.02 2.08 16 30 H 0.05 1.15 8.14 -2.39 -0.02 1.13 16 31 H 0.07 1.58 8.09 -2.39 -0.02 1.56 16 32 H 0.11 0.31 8.14 -2.39 -0.02 0.29 16 33 H 0.10 0.66 8.06 -2.39 -0.02 0.64 16 34 H 0.10 0.70 7.77 -2.38 -0.02 0.68 16 35 H 0.06 0.89 8.12 -2.39 -0.02 0.87 16 36 H 0.14 0.56 7.73 -2.39 -0.02 0.54 16 37 H 0.19 -2.05 8.14 -2.38 -0.02 -2.07 16 38 H 0.17 -1.12 7.85 -2.38 -0.02 -1.14 16 39 H 0.32 9.07 8.90 -74.06 -0.66 8.41 16 40 H 0.32 9.62 8.90 -74.05 -0.66 8.96 16 41 H 0.14 -1.53 8.12 -2.38 -0.02 -1.54 16 42 H 0.14 -1.87 8.10 -2.39 -0.02 -1.89 16 43 H 0.11 0.65 7.90 -2.39 -0.02 0.63 16 44 H 0.06 0.95 7.86 -2.39 -0.02 0.93 16 Total: -1.00 -144.48 379.61 -3.75 -148.23 By element: Atomic # 1 Polarization: 36.37 SS G_CDS: -1.67 Total: 34.70 kcal Atomic # 6 Polarization: 71.35 SS G_CDS: 5.85 Total: 77.20 kcal Atomic # 7 Polarization: -34.47 SS G_CDS: -4.07 Total: -38.55 kcal Atomic # 8 Polarization: -217.73 SS G_CDS: -3.85 Total: -221.58 kcal Total: -144.48 -3.75 -148.23 kcal The number of atoms in the molecule is 44 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. REAL300009850870.mol2 45 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 48.428 kcal (2) G-P(sol) polarization free energy of solvation -144.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -96.052 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.747 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.228 kcal (6) G-S(sol) free energy of system = (1) + (5) -99.799 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.05 seconds