Wall clock time and date at job start Wed Jan 15 2020 11:15:59 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 C 2 2 C 1.52994 * 1 3 3 C 1.53007 * 109.47092 * 2 1 4 4 N 1.46498 * 109.47007 * 174.99988 * 3 2 1 5 5 C 1.46504 * 120.00056 * 269.99930 * 4 3 2 6 6 C 1.34782 * 119.99957 * 90.00135 * 4 3 2 7 7 O 1.21550 * 119.99987 * 355.47115 * 6 4 3 8 8 C 1.47864 * 119.99505 * 175.46928 * 6 4 3 9 9 C 1.39716 * 120.12656 * 41.50468 * 8 6 4 10 10 C 1.38070 * 120.23072 * 179.97438 * 9 8 6 11 11 C 1.38144 * 120.26779 * 0.02562 * 10 9 8 12 12 C 1.39603 * 119.89124 * 359.97416 * 11 10 9 13 13 C 1.38841 * 120.26046 * 359.74460 * 12 11 10 14 Xx 1.57059 * 106.89746 * 179.97438 * 12 11 10 15 14 O 1.41994 * 126.47538 * 180.02562 * 14 12 11 16 15 O 1.42088 * 107.04661 * 0.02562 * 14 12 11 17 16 C 1.42638 * 108.82101 * 359.97438 * 16 14 12 18 17 N 1.46497 * 109.47456 * 120.00007 * 2 1 3 19 18 C 1.34774 * 120.00359 * 84.99505 * 18 2 1 20 19 O 1.21594 * 119.99505 * 0.02562 * 19 18 2 21 20 C 1.47506 * 120.00396 * 180.02562 * 19 18 2 22 21 N 1.31174 * 122.57997 * 359.71531 * 21 19 18 23 22 S 1.56193 * 108.94044 * 179.88478 * 22 21 19 24 23 N 1.69341 * 97.39637 * 0.32965 * 23 22 21 25 24 C 1.30928 * 106.29873 * 359.80696 * 24 23 22 26 25 O 1.35786 * 123.73597 * 179.97438 * 25 24 23 27 26 H 1.08995 * 109.47267 * 300.00434 * 1 2 3 28 27 H 1.09002 * 109.47111 * 60.00103 * 1 2 3 29 28 H 1.09003 * 109.47018 * 179.97438 * 1 2 3 30 29 H 1.08999 * 109.47463 * 240.00299 * 2 1 3 31 30 H 1.08998 * 109.46670 * 294.99997 * 3 2 1 32 31 H 1.08994 * 109.46865 * 54.99773 * 3 2 1 33 32 H 1.08990 * 109.46983 * 95.17671 * 5 4 3 34 33 H 1.09000 * 109.46834 * 215.18054 * 5 4 3 35 34 H 1.09004 * 109.46991 * 335.17290 * 5 4 3 36 35 H 1.07999 * 119.88947 * 359.95578 * 9 8 6 37 36 H 1.07988 * 119.86715 * 179.97438 * 10 9 8 38 37 H 1.07997 * 120.20050 * 180.27135 * 13 12 11 39 38 H 0.96707 * 113.99823 * 179.97438 * 15 14 12 40 39 H 1.09005 * 109.50183 * 240.01098 * 17 16 14 41 40 H 1.08998 * 109.46315 * 119.97098 * 17 16 14 42 41 H 0.97008 * 119.99648 * 265.00636 * 18 2 1 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 6 1.5299 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1258 1.4820 1.4445 6 6 4.2675 1.4112 -0.9871 7 8 3.7509 1.2969 -2.0813 8 6 5.7380 1.5140 -0.8706 9 6 6.4108 0.8278 0.1434 10 6 7.7839 0.9218 0.2538 11 6 8.5027 1.6953 -0.6369 12 6 7.8387 2.3844 -1.6533 13 6 6.4588 2.2914 -1.7759 14 8 8.7135 3.9877 -3.6024 15 8 10.1880 2.8596 -1.8740 16 6 9.9742 1.9864 -0.7666 17 7 2.0183 -0.6906 1.1961 18 6 2.1470 -2.0322 1.1944 19 8 1.8582 -2.6693 0.1999 20 6 2.6383 -2.7276 2.3990 21 7 2.9693 -2.0904 3.4968 22 16 3.4401 -3.1295 4.5636 23 7 3.2405 -4.5195 3.6171 24 6 2.7920 -4.1123 2.4564 25 8 2.5086 -4.9461 1.4228 26 1 -0.3633 0.5139 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5138 -0.8900 30 1 1.7516 1.9298 -0.9314 31 1 1.6053 1.9815 0.8418 32 1 4.3635 0.4672 1.7630 33 1 5.0411 2.0719 1.3970 34 1 3.4381 1.9353 2.1586 35 1 5.8550 0.2218 0.8437 36 1 8.2979 0.3892 1.0401 37 1 5.9466 2.8214 -2.5652 38 1 9.5202 4.3742 -3.9698 39 1 10.3331 2.4618 0.1463 40 1 10.5163 1.0548 -0.9288 41 1 2.2490 -0.1822 1.9895 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031112635.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:15:59 Heat of formation + Delta-G solvation = 22.885246 kcal Electronic energy + Delta-G solvation = -32451.356018 eV Core-core repulsion = 27693.210826 eV Total energy + Delta-G solvation = -4758.145193 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 11.65 seconds Orbital eigenvalues (eV) -42.13854 -41.29837 -40.33562 -39.43654 -37.64288 -36.79397 -35.74628 -34.72525 -33.14000 -32.69081 -32.23195 -31.73970 -31.68005 -28.58303 -28.16852 -27.27354 -26.45591 -24.11260 -23.65235 -23.03780 -21.83500 -20.99939 -20.67934 -19.48539 -18.55457 -18.42069 -17.85214 -17.58477 -17.32523 -17.01470 -16.52094 -16.15957 -16.05012 -15.72291 -15.46635 -15.38035 -15.16935 -15.03303 -14.81138 -14.64965 -14.43241 -14.28923 -14.06594 -13.80169 -13.68616 -13.40321 -13.34517 -13.16307 -12.96586 -12.77991 -12.51860 -12.31010 -12.09205 -11.59645 -11.35933 -11.26099 -10.92784 -10.90791 -10.73651 -10.51427 -10.26046 -10.08864 -9.85059 -9.77922 -9.43657 -8.50254 -6.69705 -3.01848 -0.99284 -0.65918 -0.35744 0.82893 1.17850 1.39500 1.56965 1.64889 1.86917 2.20293 2.56619 2.58057 2.67166 2.98307 3.19312 3.29829 3.63629 3.69757 3.93040 3.99043 4.13173 4.13463 4.14613 4.18274 4.22172 4.27811 4.30025 4.35577 4.49964 4.54325 4.61926 4.67473 4.70454 4.74312 4.88009 4.93976 4.95473 5.01165 5.18155 5.35956 5.49121 6.01608 6.27148 6.66056 6.73691 7.17632 7.17796 7.33585 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.010798 B = 0.003004 C = 0.002578 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2592.501996 B = 9318.167112 C =10859.383515 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.125 3.875 3 C 0.117 3.883 4 N -0.592 5.592 5 C 0.045 3.955 6 C 0.551 3.449 7 O -0.563 6.563 8 C -0.070 4.070 9 C -0.069 4.069 10 C -0.013 4.013 11 C -0.083 4.083 12 C 0.276 3.724 13 C -0.089 4.089 14 O -1.001 7.001 15 O -0.407 6.407 16 C 0.080 3.920 17 N -0.691 5.691 18 C 0.602 3.398 19 O -0.561 6.561 20 C -0.083 4.083 21 N -0.459 5.459 22 S 0.523 5.477 23 N -0.649 5.649 24 C 0.353 3.647 25 O -0.737 6.737 26 H 0.088 0.912 27 H 0.085 0.915 28 H 0.029 0.971 29 H 0.050 0.950 30 H 0.099 0.901 31 H 0.138 0.862 32 H 0.069 0.931 33 H 0.102 0.898 34 H 0.114 0.886 35 H 0.192 0.808 36 H 0.248 0.752 37 H 0.150 0.850 38 H 0.279 0.721 39 H 0.251 0.749 40 H 0.240 0.760 41 H 0.416 0.584 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.070 16.053 15.079 23.456 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 -0.215 4.215 2 C 0.019 3.981 3 C -0.006 4.006 4 N -0.323 5.323 5 C -0.096 4.096 6 C 0.338 3.662 7 O -0.442 6.442 8 C -0.074 4.074 9 C -0.086 4.086 10 C -0.030 4.030 11 C -0.084 4.084 12 C 0.264 3.736 13 C -0.108 4.108 14 O -0.817 6.817 15 O -0.348 6.348 16 C -0.002 4.002 17 N -0.346 5.346 18 C 0.385 3.615 19 O -0.437 6.437 20 C -0.271 4.271 21 N -0.309 5.309 22 S 0.563 5.437 23 N -0.522 5.522 24 C 0.137 3.863 25 O -0.650 6.650 26 H 0.107 0.893 27 H 0.104 0.896 28 H 0.048 0.952 29 H 0.068 0.932 30 H 0.118 0.882 31 H 0.156 0.844 32 H 0.088 0.912 33 H 0.121 0.879 34 H 0.133 0.867 35 H 0.209 0.791 36 H 0.264 0.736 37 H 0.168 0.832 38 H 0.107 0.893 39 H 0.263 0.737 40 H 0.253 0.747 41 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges 7.463 15.331 15.202 22.843 hybrid contribution -0.035 0.505 -3.210 3.250 sum 7.428 15.836 11.991 21.207 Atomic orbital electron populations 1.22082 0.93437 1.01707 1.04316 1.21435 0.95427 0.93621 0.87591 1.22056 0.78020 0.93762 1.06738 1.47741 1.06831 1.70832 1.06881 1.22739 1.01594 1.03375 0.81848 1.18279 0.86269 0.77018 0.84598 1.90881 1.74671 1.50330 1.28293 1.19742 0.93180 0.99008 0.95465 1.22564 0.95924 0.95083 0.95079 1.21639 0.91556 0.93261 0.96508 1.23048 1.01241 0.94332 0.89809 1.29321 0.80185 0.86975 0.77132 1.21424 0.90446 0.98833 1.00047 1.93468 1.35147 1.79851 1.73264 1.95387 1.91089 1.24500 1.23874 1.23154 0.87820 0.95503 0.93730 1.45606 1.67323 1.04491 1.17203 1.17012 0.77159 0.82700 0.84674 1.90812 1.50796 1.67247 1.34815 1.22392 1.15802 0.93282 0.95612 1.71897 1.14861 1.38212 1.05926 1.80993 1.53708 0.87082 1.21953 1.77087 1.40744 1.23784 1.10586 1.21206 0.85861 0.90299 0.88942 1.93865 1.71038 1.61279 1.38814 0.89307 0.89634 0.95179 0.93200 0.88231 0.84426 0.91231 0.87926 0.86725 0.79094 0.73578 0.83241 0.89286 0.73669 0.74708 0.74536 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 139. 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 -0.16 -3.48 9.48 71.98 0.68 -2.80 16 2 C 0.12 3.07 2.88 44.99 0.13 3.20 16 3 C 0.12 1.72 5.04 86.38 0.44 2.15 16 4 N -0.59 -8.50 2.73 -850.17 -2.32 -10.82 16 5 C 0.05 0.22 7.54 127.77 0.96 1.19 16 6 C 0.55 11.72 7.32 86.79 0.64 12.36 16 7 O -0.56 -17.87 16.57 -3.87 -0.06 -17.94 16 8 C -0.07 -1.06 5.15 -20.09 -0.10 -1.17 16 9 C -0.07 -0.34 7.62 22.59 0.17 -0.17 16 10 C -0.01 0.03 10.02 22.21 0.22 0.25 16 11 C -0.08 -0.45 6.31 -19.60 -0.12 -0.57 16 12 C 0.28 5.85 10.26 22.74 0.23 6.08 16 13 C -0.09 -1.88 9.69 22.70 0.22 -1.66 16 14 O -1.00 -56.83 18.54 -128.57 -2.38 -59.21 16 15 O -0.41 -10.78 15.05 -128.57 -1.93 -12.71 16 16 C 0.08 0.26 7.74 71.19 0.55 0.81 16 17 N -0.69 -19.03 4.42 -445.74 -1.97 -21.00 16 18 C 0.60 26.14 7.77 86.69 0.67 26.81 16 19 O -0.56 -31.14 15.38 13.48 0.21 -30.94 16 20 C -0.08 -3.78 6.69 41.98 0.28 -3.50 16 21 N -0.46 -15.63 10.83 -77.89 -0.84 -16.47 16 22 S 0.52 17.64 24.20 -56.49 -1.37 16.27 16 23 N -0.65 -33.57 12.18 -177.22 -2.16 -35.72 16 24 C 0.35 20.73 8.19 85.12 0.70 21.42 16 25 O -0.74 -53.94 17.64 -73.66 -1.30 -55.24 16 26 H 0.09 1.41 8.14 -2.39 -0.02 1.39 16 27 H 0.08 1.56 8.14 -2.39 -0.02 1.54 16 28 H 0.03 0.91 8.14 -2.39 -0.02 0.89 16 29 H 0.05 1.73 7.58 -2.39 -0.02 1.71 16 30 H 0.10 1.64 7.49 -2.39 -0.02 1.62 16 31 H 0.14 0.81 7.86 -2.39 -0.02 0.80 16 32 H 0.07 0.45 6.43 -2.39 -0.02 0.43 16 33 H 0.10 0.00 5.99 -2.39 -0.01 -0.02 16 34 H 0.11 0.01 7.83 -2.38 -0.02 0.00 16 35 H 0.19 0.45 5.51 -2.91 -0.02 0.43 16 36 H 0.25 -3.50 8.06 -2.92 -0.02 -3.53 16 37 H 0.15 4.08 8.06 -2.91 -0.02 4.06 16 38 H 0.28 15.30 9.30 -74.05 -0.69 14.61 16 39 H 0.25 -2.03 8.14 -2.38 -0.02 -2.05 16 40 H 0.24 -1.44 8.14 -2.39 -0.02 -1.46 16 41 H 0.42 8.28 6.67 -92.70 -0.62 7.66 16 Total: -1.00 -141.25 370.73 -10.03 -151.28 By element: Atomic # 1 Polarization: 29.65 SS G_CDS: -1.57 Total: 28.08 kcal Atomic # 6 Polarization: 58.75 SS G_CDS: 5.67 Total: 64.42 kcal Atomic # 7 Polarization: -76.73 SS G_CDS: -7.29 Total: -84.02 kcal Atomic # 8 Polarization: -170.56 SS G_CDS: -5.47 Total: -176.03 kcal Atomic # 16 Polarization: 17.64 SS G_CDS: -1.37 Total: 16.27 kcal Total: -141.25 -10.03 -151.28 kcal The number of atoms in the molecule is 41 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. REAL300031112635.mol2 42 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 174.165 kcal (2) G-P(sol) polarization free energy of solvation -141.246 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.919 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.034 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -151.280 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.885 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.65 seconds