Wall clock time and date at job start Fri Jan 17 2020 00:14:57 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 O 2 2 C 1.22340 * 1 3 3 O 1.22347 * 119.99979 * 2 1 4 4 C 1.47243 * 120.00091 * 179.97438 * 2 1 3 5 5 C 1.40261 * 119.83679 * 180.02562 * 4 2 1 6 6 C 1.36290 * 120.25661 * 180.02562 * 5 4 2 7 7 C 1.39702 * 119.92539 * 359.97438 * 6 5 4 8 8 C 1.46538 * 134.13939 * 180.27737 * 7 6 5 9 9 C 1.34233 * 106.22342 * 180.11671 * 8 7 6 10 10 C 1.50703 * 124.90800 * 179.86690 * 9 8 7 11 11 C 1.53001 * 109.47309 * 89.72064 * 10 9 8 12 12 N 1.46902 * 109.47158 * 180.02562 * 11 10 9 13 13 H 1.00900 * 109.46913 * 60.00470 * 12 11 10 14 14 H 1.00901 * 109.47118 * 300.00307 * 12 11 10 15 15 C 1.46900 * 109.46933 * 180.02562 * 12 11 10 16 16 C 1.50694 * 109.47048 * 179.97438 * 15 12 11 17 17 C 1.37959 * 120.06305 * 260.00348 * 16 15 12 18 18 C 1.38392 * 120.12322 * 180.29735 * 17 16 15 19 19 C 1.38351 * 120.24299 * 359.44539 * 18 17 16 20 20 C 1.38000 * 120.12009 * 0.55025 * 19 18 17 21 21 C 1.39375 * 119.87762 * 359.72903 * 20 19 18 22 Xx 1.56999 * 120.11777 * 180.02562 * 21 20 19 23 22 O 1.42001 * 119.99335 * 179.97438 * 22 21 20 24 23 O 1.41992 * 120.00302 * 359.97438 * 22 21 20 25 24 O 1.34308 * 110.18733 * 359.60441 * 9 8 7 26 25 C 1.34889 * 110.86256 * 0.26174 * 25 9 8 27 26 C 1.38419 * 133.33609 * 179.97438 * 26 25 9 28 27 H 1.08003 * 119.87682 * 359.97196 * 5 4 2 29 28 H 1.07997 * 120.03639 * 179.97438 * 6 5 4 30 29 H 1.07994 * 126.88496 * 359.97438 * 8 7 6 31 30 H 1.09006 * 109.46803 * 329.72301 * 10 9 8 32 31 H 1.08997 * 109.47247 * 209.72870 * 10 9 8 33 32 H 1.09006 * 109.46994 * 60.00354 * 11 10 9 34 33 H 1.08997 * 109.46892 * 300.00709 * 11 10 9 35 34 H 1.09006 * 109.47246 * 60.00113 * 15 12 11 36 35 H 1.08997 * 109.46865 * 300.00330 * 15 12 11 37 36 H 1.08002 * 119.93511 * 0.02562 * 17 16 15 38 37 H 1.07998 * 119.87865 * 179.69847 * 18 17 16 39 38 H 1.07997 * 119.94223 * 180.27588 * 19 18 17 40 39 H 1.08003 * 120.06313 * 179.70126 * 20 19 18 41 40 H 0.96707 * 113.99586 * 180.02562 * 23 22 21 42 41 H 0.96705 * 113.99835 * 180.02562 * 24 22 21 43 42 H 1.07993 * 120.15096 * 0.02966 * 27 26 25 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 1.2234 0.0000 0.0000 3 8 1.8351 1.0596 0.0000 4 6 1.9596 -1.2751 0.0006 5 6 3.3622 -1.2711 0.0011 6 6 4.0523 -2.4464 0.0011 7 6 3.3611 -3.6605 0.0011 8 6 3.7701 -5.0676 0.0062 9 6 2.6372 -5.7875 0.0005 10 6 2.5720 -7.2931 0.0000 11 6 2.5499 -7.8031 1.4423 12 7 2.4870 -9.2708 1.4418 13 1 3.2959 -9.6419 0.9662 14 1 1.6497 -9.5714 0.9658 15 6 2.4652 -9.7605 2.8266 16 6 2.4000 -11.2660 2.8261 17 6 1.1953 -11.9057 3.0326 18 6 1.1351 -13.2883 3.0384 19 6 2.2793 -14.0365 2.8262 20 6 3.4897 -13.4071 2.6186 21 6 3.5572 -12.0150 2.6174 22 8 4.9967 -9.8745 2.3799 23 8 6.1081 -12.0584 2.1687 24 8 1.5699 -4.9720 0.0012 25 6 1.9535 -3.6788 0.0015 26 6 1.2583 -2.4818 0.0017 27 1 3.8976 -0.3331 0.0007 28 1 5.1323 -2.4392 0.0011 29 1 4.7805 -5.4489 0.0110 30 1 3.4456 -7.6943 -0.5139 31 1 1.6673 -7.6174 -0.5141 32 1 1.6764 -7.4019 1.9563 33 1 3.4547 -7.4787 1.9563 34 1 1.5912 -9.3595 3.3401 35 1 3.3695 -9.4357 3.3411 36 1 0.2982 -11.3264 3.1943 37 1 0.1908 -13.7850 3.2053 38 1 2.2260 -15.1152 2.8274 39 1 4.3832 -13.9921 2.4577 40 1 5.8840 -9.5220 2.2261 41 1 6.9041 -11.5263 2.0331 42 1 0.1784 -2.4817 0.0021 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018457575.mol2 43 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 00:14:57 Heat of formation + Delta-G solvation = 90.763095 kcal Electronic energy + Delta-G solvation = -28061.890323 eV Core-core repulsion = 23711.233520 eV Total energy + Delta-G solvation = -4350.656803 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 328.141 amu Computer time = 1.40 seconds Orbital eigenvalues (eV) -43.56901 -41.82069 -40.24322 -40.03641 -38.14960 -35.22508 -35.08906 -33.70299 -33.13513 -32.53686 -32.49182 -32.06789 -31.49493 -29.40654 -27.28783 -25.39535 -24.05659 -24.00750 -23.56316 -22.75351 -22.29422 -20.41052 -20.08326 -18.54014 -18.22388 -18.09250 -17.55668 -17.25311 -16.91356 -16.85914 -16.77909 -15.98367 -15.82822 -15.77493 -15.75145 -15.27002 -15.14791 -14.99221 -14.77921 -14.71495 -14.44636 -14.35575 -13.83339 -13.64690 -13.61545 -13.20677 -13.09744 -13.08806 -12.74838 -12.33053 -12.09519 -11.33827 -11.16129 -11.11576 -10.77367 -10.74451 -10.58233 -10.46594 -10.11011 -10.01777 -9.74548 -9.16740 -6.54418 -3.02973 -0.80557 -0.45388 -0.36890 0.24041 0.92909 1.24281 1.60219 1.98750 2.39394 2.43271 2.75269 2.90952 3.17582 3.26699 3.36442 3.40303 3.41672 3.55532 3.63122 3.67867 3.84449 3.87571 3.90976 3.99167 4.04579 4.17693 4.19389 4.26472 4.39280 4.40393 4.44519 4.53431 4.55702 4.67256 4.77597 4.78970 4.83934 4.86673 4.98887 5.04018 5.18120 5.21314 5.42420 5.54516 5.56466 6.08817 6.39165 6.57807 7.72222 8.07720 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.500 3.500 3 O -0.723 6.723 4 C -0.150 4.150 5 C -0.110 4.110 6 C -0.077 4.077 7 C -0.133 4.133 8 C -0.188 4.188 9 C 0.031 3.969 10 C -0.059 4.059 11 C 0.011 3.989 12 N -0.485 5.485 13 H 0.435 0.565 14 H 0.446 0.554 15 C 0.049 3.951 16 C -0.116 4.116 17 C -0.027 4.027 18 C -0.092 4.092 19 C -0.040 4.040 20 C -0.132 4.132 21 C 0.327 3.673 22 O -0.706 6.706 23 O -0.756 6.756 24 O -0.192 6.192 25 C 0.036 3.964 26 C -0.079 4.079 27 H 0.117 0.883 28 H 0.165 0.835 29 H 0.197 0.803 30 H 0.142 0.858 31 H 0.135 0.865 32 H 0.152 0.848 33 H 0.132 0.868 34 H 0.194 0.806 35 H 0.144 0.856 36 H 0.232 0.768 37 H 0.197 0.803 38 H 0.190 0.810 39 H 0.160 0.840 40 H 0.347 0.653 41 H 0.332 0.668 42 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.176 -55.402 9.545 56.219 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 -0.643 6.643 2 C 0.339 3.661 3 O -0.642 6.642 4 C -0.152 4.152 5 C -0.128 4.128 6 C -0.094 4.094 7 C -0.134 4.134 8 C -0.206 4.206 9 C -0.017 4.017 10 C -0.096 4.096 11 C -0.112 4.112 12 N 0.020 4.980 13 H 0.271 0.729 14 H 0.281 0.719 15 C -0.072 4.072 16 C -0.117 4.117 17 C -0.044 4.044 18 C -0.109 4.109 19 C -0.057 4.057 20 C -0.149 4.149 21 C 0.319 3.681 22 O -0.540 6.540 23 O -0.587 6.587 24 O -0.095 6.095 25 C -0.011 4.011 26 C -0.098 4.098 27 H 0.135 0.865 28 H 0.182 0.818 29 H 0.214 0.786 30 H 0.160 0.840 31 H 0.153 0.847 32 H 0.170 0.830 33 H 0.150 0.850 34 H 0.211 0.789 35 H 0.161 0.839 36 H 0.248 0.752 37 H 0.214 0.786 38 H 0.207 0.793 39 H 0.177 0.823 40 H 0.186 0.814 41 H 0.167 0.833 42 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -1.952 -55.645 10.029 56.575 hybrid contribution 2.704 1.747 -0.772 3.310 sum 0.752 -53.898 9.257 54.692 Atomic orbital electron populations 1.90673 1.19208 1.91452 1.62964 1.17426 0.85883 0.86949 0.75811 1.90693 1.74303 1.36285 1.62886 1.21650 0.96015 0.95851 1.01700 1.21051 0.92542 0.99654 0.99572 1.20495 1.01173 0.89062 0.98705 1.20498 0.92246 0.96205 1.04488 1.22670 1.01411 0.87742 1.08805 1.22591 0.83141 0.94080 1.01922 1.20711 1.09887 0.82061 0.96899 1.23571 1.11533 0.76580 0.99491 1.43892 1.22782 1.14977 1.16357 0.72909 0.71855 1.22658 1.13259 0.88400 0.82931 1.20536 0.85953 0.97620 1.07615 1.22285 0.93534 0.95212 0.93335 1.22433 1.00816 0.94377 0.93257 1.22007 0.86278 1.03318 0.94100 1.22122 1.01513 0.90529 1.00745 1.29049 0.47279 0.83556 1.08169 1.92972 1.28315 1.36559 1.96193 1.93405 1.31848 1.35572 1.97858 1.83879 1.35740 1.13157 1.76678 1.19087 0.93421 0.83284 1.05275 1.19936 0.99984 0.87902 1.01952 0.86484 0.81787 0.78615 0.83977 0.84655 0.82976 0.85023 0.78909 0.83883 0.75191 0.78580 0.79313 0.82284 0.81440 0.83318 0.86355 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 -43.68 17.21 17.64 0.30 -43.38 16 2 C 0.50 27.53 7.99 70.19 0.56 28.09 16 3 O -0.72 -44.27 17.21 17.62 0.30 -43.96 16 4 C -0.15 -5.73 5.87 -20.10 -0.12 -5.85 16 5 C -0.11 -3.20 9.52 22.31 0.21 -2.99 16 6 C -0.08 -1.20 10.03 22.17 0.22 -0.98 16 7 C -0.13 -1.34 6.40 -20.14 -0.13 -1.47 16 8 C -0.19 1.14 11.00 23.52 0.26 1.39 16 9 C 0.03 -0.38 6.49 24.77 0.16 -0.22 16 10 C -0.06 1.93 5.95 29.85 0.18 2.11 16 11 C 0.01 -0.47 5.35 86.30 0.46 -0.01 16 12 N -0.48 23.69 1.59 -517.93 -0.82 22.87 16 13 H 0.43 -19.93 7.04 -89.69 -0.63 -20.56 16 14 H 0.45 -25.72 8.66 -89.69 -0.78 -26.49 16 15 C 0.05 -2.20 4.64 85.56 0.40 -1.80 16 16 C -0.12 4.70 5.38 -19.65 -0.11 4.59 16 17 C -0.03 1.20 9.66 22.24 0.21 1.41 16 18 C -0.09 3.74 10.04 22.33 0.22 3.97 16 19 C -0.04 1.37 10.03 22.24 0.22 1.60 16 20 C -0.13 3.57 9.75 22.49 0.22 3.79 16 21 C 0.33 -9.10 9.76 22.83 0.22 -8.87 16 22 O -0.71 14.28 12.35 -127.47 -1.57 12.71 16 23 O -0.76 0.63 17.25 -127.47 -2.20 -1.57 16 24 O -0.19 -0.24 10.58 -8.37 -0.09 -0.33 16 25 C 0.04 0.54 7.40 22.93 0.17 0.71 16 26 C -0.08 -2.25 9.61 22.63 0.22 -2.03 16 27 H 0.12 3.74 7.62 -2.91 -0.02 3.72 16 28 H 0.16 1.16 8.06 -2.91 -0.02 1.13 16 29 H 0.20 -2.77 8.06 -2.91 -0.02 -2.79 16 30 H 0.14 -5.23 8.14 -2.38 -0.02 -5.25 16 31 H 0.14 -5.05 8.14 -2.39 -0.02 -5.07 16 32 H 0.15 -6.52 8.14 -2.38 -0.02 -6.54 16 33 H 0.13 -4.97 8.14 -2.39 -0.02 -4.99 16 34 H 0.19 -10.27 8.00 -2.38 -0.02 -10.29 16 35 H 0.14 -5.26 5.78 -2.39 -0.01 -5.27 16 36 H 0.23 -12.41 8.03 -2.91 -0.02 -12.43 16 37 H 0.20 -8.74 8.06 -2.91 -0.02 -8.77 16 38 H 0.19 -7.01 8.06 -2.91 -0.02 -7.03 16 39 H 0.16 -3.35 7.77 -2.91 -0.02 -3.37 16 40 H 0.35 -5.95 8.90 -74.05 -0.66 -6.61 16 41 H 0.33 -0.86 8.90 -74.05 -0.66 -1.52 16 42 H 0.12 3.64 7.62 -2.91 -0.02 3.62 16 Total: 0.00 -145.23 364.21 -3.51 -148.74 By element: Atomic # 1 Polarization: -115.50 SS G_CDS: -3.02 Total: -118.52 kcal Atomic # 6 Polarization: 19.86 SS G_CDS: 3.59 Total: 23.45 kcal Atomic # 7 Polarization: 23.69 SS G_CDS: -0.82 Total: 22.87 kcal Atomic # 8 Polarization: -73.28 SS G_CDS: -3.25 Total: -76.54 kcal Total: -145.23 -3.51 -148.74 kcal The number of atoms in the molecule is 42 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. REAL300018457575.mol2 43 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 239.504 kcal (2) G-P(sol) polarization free energy of solvation -145.230 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 94.274 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.511 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -148.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.763 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.40 seconds