Wall clock time and date at job start Thu Jan 16 2020 23:58:42 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= 0 * 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 C 2 2 O 1.42898 * 1 3 3 C 1.35904 * 116.99918 * 2 1 4 4 C 1.38710 * 120.05652 * 359.97438 * 3 2 1 5 5 C 1.38163 * 119.94283 * 180.02562 * 4 3 2 6 6 C 1.38243 * 120.05458 * 0.02562 * 5 4 3 7 7 C 1.38282 * 120.11616 * 359.95307 * 6 5 4 8 8 C 1.50706 * 119.97449 * 179.97438 * 7 6 5 9 9 H 1.09001 * 109.46758 * 160.00025 * 8 7 6 10 10 N 1.46903 * 109.46830 * 40.00454 * 8 7 6 11 11 H 1.00890 * 109.46887 * 294.99900 * 10 8 7 12 12 H 1.00897 * 109.46708 * 54.99888 * 10 8 7 13 13 C 1.46898 * 109.46801 * 174.99621 * 10 8 7 14 14 C 1.50699 * 109.47023 * 179.97438 * 13 10 8 15 15 C 1.38373 * 119.87785 * 269.72683 * 14 13 10 16 16 C 1.37974 * 120.12038 * 179.76335 * 15 14 13 17 17 C 1.39398 * 119.87763 * 0.53169 * 16 15 14 18 Xx 1.56997 * 120.12253 * 179.69914 * 17 16 15 19 18 O 1.42000 * 120.00118 * 180.02562 * 18 17 16 20 19 O 1.42003 * 119.99945 * 0.02694 * 18 17 16 21 20 C 1.39388 * 119.75418 * 359.72164 * 17 16 15 22 21 C 1.37971 * 119.87854 * 0.02562 * 21 17 16 23 22 C 1.50693 * 109.47126 * 280.00161 * 8 7 6 24 23 O 1.21923 * 120.00508 * 269.99864 * 23 8 7 25 24 O 1.21924 * 119.99905 * 89.72916 * 23 8 7 26 25 C 1.38123 * 120.05350 * 0.28045 * 7 6 5 27 26 H 1.08997 * 109.47127 * 179.97438 * 1 2 3 28 27 H 1.08999 * 109.47003 * 300.00234 * 1 2 3 29 28 H 1.09004 * 109.46842 * 59.99984 * 1 2 3 30 29 H 1.07995 * 120.02520 * 0.02562 * 4 3 2 31 30 H 1.08005 * 119.97319 * 180.02562 * 5 4 3 32 31 H 1.08010 * 119.94056 * 179.97438 * 6 5 4 33 32 H 1.09001 * 109.47401 * 300.00190 * 13 10 8 34 33 H 1.09000 * 109.46950 * 60.00135 * 13 10 8 35 34 H 1.07997 * 119.93725 * 0.02562 * 15 14 13 36 35 H 1.08001 * 120.06346 * 180.23925 * 16 15 14 37 36 H 0.96697 * 113.99575 * 180.02562 * 19 18 17 38 37 H 0.96697 * 113.99860 * 180.02562 * 20 18 17 39 38 H 1.08000 * 120.06169 * 179.97438 * 21 17 16 40 39 H 1.08004 * 119.93775 * 180.02562 * 22 21 17 41 40 H 1.08003 * 120.03000 * 179.72019 * 26 7 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 1.2916 2.3750 -0.0005 5 6 1.9213 3.6048 -0.0011 6 6 3.3019 3.6757 -0.0016 7 6 4.0562 2.5168 -0.0006 8 6 5.5611 2.5978 -0.0018 9 1 5.9760 1.6535 0.3506 10 7 5.9936 3.6847 0.8868 11 1 5.6783 4.5682 0.5155 12 1 5.5988 3.5456 1.8049 13 6 7.4596 3.6874 0.9795 14 6 7.9033 4.8027 1.8906 15 6 8.1697 6.0556 1.3672 16 6 8.5716 7.0817 2.1974 17 6 8.7197 6.8514 3.5643 18 8 9.3341 7.7754 5.9051 19 8 9.4523 9.3012 3.9797 20 6 8.4551 5.5860 4.0853 21 6 8.0488 4.5686 3.2465 22 6 6.0484 2.8694 -1.4017 23 8 6.3014 1.9408 -2.1501 24 8 6.1850 4.0179 -1.7875 25 6 3.4315 1.2849 -0.0050 26 1 -0.3633 -1.0276 -0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 0.2131 2.3200 -0.0005 30 1 1.3344 4.5115 -0.0011 31 1 3.7922 4.6381 -0.0024 32 1 7.8001 2.7328 1.3806 33 1 7.8860 3.8375 -0.0124 34 1 8.0588 6.2318 0.3074 35 1 8.7756 8.0603 1.7885 36 1 9.6227 8.5497 6.4072 37 1 9.7319 9.9499 4.6400 38 1 8.5686 5.4019 5.1434 39 1 7.8430 3.5878 3.6493 40 1 4.0211 0.3799 -0.0088 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018351487.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:58:42 Heat of formation + Delta-G solvation = 54.887095 kcal Electronic energy + Delta-G solvation = -26048.922137 eV Core-core repulsion = 21953.161915 eV Total energy + Delta-G solvation = -4095.760222 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -42.64936 -41.19112 -40.57165 -38.79151 -38.23514 -35.21358 -33.99094 -33.20075 -32.95858 -32.60269 -32.33774 -31.29662 -28.58379 -27.86424 -26.89070 -24.44294 -23.79995 -23.12158 -22.58949 -21.12075 -19.57139 -19.50968 -18.25178 -17.76814 -17.25208 -17.06102 -16.79673 -16.69758 -16.67738 -16.26586 -16.08934 -15.92110 -15.70880 -15.31824 -15.22873 -15.00278 -14.97083 -14.61309 -14.39306 -13.88820 -13.68469 -13.67362 -13.53910 -12.87686 -12.76403 -12.68198 -12.13127 -11.88762 -11.39489 -11.28705 -10.94347 -10.80012 -10.60316 -10.50836 -10.43321 -10.28355 -9.66827 -9.28471 -6.66316 -2.92538 -0.97652 -0.44063 0.00693 0.33743 0.99915 1.82946 2.18296 2.48277 2.55657 2.70621 2.72061 2.98805 3.06200 3.16264 3.24939 3.38394 3.49874 3.75048 3.80370 3.83890 4.00304 4.05784 4.19315 4.21777 4.25308 4.31668 4.34865 4.40379 4.44708 4.47522 4.53378 4.56714 4.64961 4.71333 4.82771 4.89783 4.99062 5.16680 5.28263 5.36048 5.62561 6.30360 6.34699 6.48574 7.82439 7.97705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.019 3.981 2 O -0.338 6.338 3 C 0.112 3.888 4 C -0.204 4.204 5 C -0.077 4.077 6 C -0.153 4.153 7 C -0.072 4.072 8 C 0.040 3.960 9 H 0.175 0.825 10 N -0.470 5.470 11 H 0.434 0.566 12 H 0.448 0.552 13 C 0.050 3.950 14 C -0.104 4.104 15 C -0.024 4.024 16 C -0.115 4.115 17 C 0.334 3.666 18 O -0.739 6.739 19 O -0.750 6.750 20 C -0.108 4.108 21 C -0.006 4.006 22 C 0.484 3.516 23 O -0.706 6.706 24 O -0.693 6.693 25 C -0.140 4.140 26 H 0.114 0.886 27 H 0.071 0.929 28 H 0.060 0.940 29 H 0.145 0.855 30 H 0.153 0.847 31 H 0.153 0.847 32 H 0.190 0.810 33 H 0.129 0.871 34 H 0.198 0.802 35 H 0.169 0.831 36 H 0.335 0.665 37 H 0.334 0.666 38 H 0.182 0.818 39 H 0.237 0.763 40 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.065 -5.121 8.822 11.867 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 C -0.076 4.076 2 O -0.251 6.251 3 C 0.067 3.933 4 C -0.223 4.223 5 C -0.095 4.095 6 C -0.172 4.172 7 C -0.072 4.072 8 C -0.067 4.067 9 H 0.192 0.808 10 N 0.033 4.967 11 H 0.269 0.731 12 H 0.285 0.715 13 C -0.071 4.071 14 C -0.105 4.105 15 C -0.042 4.042 16 C -0.132 4.132 17 C 0.328 3.672 18 O -0.571 6.571 19 O -0.582 6.582 20 C -0.125 4.125 21 C -0.023 4.023 22 C 0.318 3.682 23 O -0.621 6.621 24 O -0.610 6.610 25 C -0.160 4.160 26 H 0.132 0.868 27 H 0.090 0.910 28 H 0.078 0.922 29 H 0.162 0.838 30 H 0.170 0.830 31 H 0.171 0.829 32 H 0.208 0.792 33 H 0.147 0.853 34 H 0.215 0.785 35 H 0.186 0.814 36 H 0.170 0.830 37 H 0.168 0.832 38 H 0.199 0.801 39 H 0.253 0.747 40 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -6.116 -6.609 7.320 11.605 hybrid contribution 0.267 2.582 1.486 2.990 sum -5.849 -4.028 8.806 11.313 Atomic orbital electron populations 1.23334 0.76375 1.05546 1.02299 1.86069 1.23451 1.27097 1.88529 1.19225 0.92623 0.84973 0.96511 1.21660 1.01445 0.92363 1.06826 1.21263 0.94800 0.97814 0.95631 1.21162 0.94522 0.98031 1.03459 1.19027 0.92117 0.93482 1.02621 1.23066 0.94105 0.93606 0.95931 0.80803 1.43811 1.15484 1.18607 1.18837 0.73052 0.71549 1.22542 0.77422 1.02594 1.04587 1.20120 1.02079 0.94009 0.94299 1.21691 0.93597 0.88081 1.00837 1.21910 1.00133 1.04433 0.86769 1.29098 1.02331 0.62316 0.73418 1.93364 1.93109 1.32370 1.38216 1.93389 1.93245 1.38463 1.33066 1.22129 0.98974 0.85147 1.06240 1.21885 0.92988 0.98179 0.89238 1.18487 0.77364 0.86104 0.86202 1.90890 1.61214 1.51477 1.58475 1.90809 1.64558 1.26772 1.78822 1.20351 0.91911 0.98660 1.05039 0.86792 0.91010 0.92160 0.83760 0.82968 0.82946 0.79218 0.85307 0.78518 0.81396 0.82962 0.83160 0.80090 0.74716 0.84484 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 C 0.02 -0.11 9.81 113.37 1.11 1.01 16 2 O -0.34 -0.47 10.50 -92.47 -0.97 -1.44 16 3 C 0.11 -0.02 6.69 22.51 0.15 0.13 16 4 C -0.20 0.79 9.04 22.36 0.20 1.00 16 5 C -0.08 0.55 10.04 22.25 0.22 0.77 16 6 C -0.15 1.43 9.30 22.28 0.21 1.64 16 7 C -0.07 0.54 4.83 -19.88 -0.10 0.44 16 8 C 0.04 -0.49 2.52 43.42 0.11 -0.38 16 9 H 0.17 -3.07 7.95 -2.39 -0.02 -3.08 16 10 N -0.47 13.30 1.28 -503.38 -0.64 12.66 16 11 H 0.43 -11.93 6.47 -89.70 -0.58 -12.51 16 12 H 0.45 -17.62 8.59 -89.70 -0.77 -18.39 16 13 C 0.05 -1.47 5.21 85.56 0.45 -1.03 16 14 C -0.10 2.99 5.36 -19.80 -0.11 2.88 16 15 C -0.02 0.54 9.68 22.24 0.22 0.75 16 16 C -0.12 1.40 9.75 22.49 0.22 1.62 16 17 C 0.33 -1.99 9.80 22.83 0.22 -1.77 16 18 O -0.74 -12.23 17.25 -127.47 -2.20 -14.43 16 19 O -0.75 -13.89 17.25 -127.47 -2.20 -16.09 16 20 C -0.11 1.81 9.75 22.48 0.22 2.03 16 21 C -0.01 0.17 9.68 22.24 0.22 0.39 16 22 C 0.48 4.60 6.07 71.23 0.43 5.04 16 23 O -0.71 -17.60 18.00 19.05 0.34 -17.25 16 24 O -0.69 -9.70 16.48 19.04 0.31 -9.38 16 25 C -0.14 0.29 9.61 22.37 0.21 0.50 16 26 H 0.11 -0.93 8.14 -2.39 -0.02 -0.95 16 27 H 0.07 -0.63 7.66 -2.39 -0.02 -0.65 16 28 H 0.06 -0.38 7.66 -2.38 -0.02 -0.39 16 29 H 0.14 -1.01 6.30 -2.91 -0.02 -1.03 16 30 H 0.15 -1.72 8.06 -2.91 -0.02 -1.75 16 31 H 0.15 -2.41 6.74 -2.91 -0.02 -2.43 16 32 H 0.19 -7.04 8.05 -2.39 -0.02 -7.06 16 33 H 0.13 -2.68 6.68 -2.39 -0.02 -2.69 16 34 H 0.20 -4.70 8.06 -2.91 -0.02 -4.72 16 35 H 0.17 -1.31 7.77 -2.91 -0.02 -1.33 16 36 H 0.34 4.75 8.90 -74.06 -0.66 4.09 16 37 H 0.33 5.22 8.90 -74.06 -0.66 4.56 16 38 H 0.18 -2.65 7.77 -2.91 -0.02 -2.67 16 39 H 0.24 -9.44 8.06 -2.91 -0.02 -9.46 16 40 H 0.14 -0.31 8.04 -2.91 -0.02 -0.34 16 Total: 0.00 -87.43 347.71 -4.32 -91.75 By element: Atomic # 1 Polarization: -57.87 SS G_CDS: -2.96 Total: -60.83 kcal Atomic # 6 Polarization: 11.03 SS G_CDS: 3.99 Total: 15.02 kcal Atomic # 7 Polarization: 13.30 SS G_CDS: -0.64 Total: 12.66 kcal Atomic # 8 Polarization: -53.89 SS G_CDS: -4.71 Total: -58.60 kcal Total: -87.43 -4.32 -91.75 kcal The number of atoms in the molecule is 40 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. REAL300018351487.mol2 41 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 146.636 kcal (2) G-P(sol) polarization free energy of solvation -87.427 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 59.209 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.322 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.749 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.887 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds