Wall clock time and date at job start Fri Jan 17 2020 01:29:48 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 1.21931 * 1 3 3 O 1.21920 * 119.99844 * 2 1 4 4 C 1.50699 * 119.99703 * 180.02562 * 2 1 3 5 5 C 1.56160 * 116.61947 * 61.00891 * 4 2 1 6 6 C 1.54721 * 103.84706 * 163.68750 * 5 4 2 7 7 C 1.55915 * 104.39532 * 358.61276 * 6 5 4 8 8 C 1.53001 * 115.65080 * 200.19882 * 7 6 5 9 9 N 1.46902 * 109.46901 * 303.99103 * 8 7 6 10 10 H 1.00901 * 109.47186 * 59.99346 * 9 8 7 11 11 H 1.00902 * 109.46701 * 299.99335 * 9 8 7 12 12 C 1.46901 * 109.46784 * 179.97438 * 9 8 7 13 13 C 1.50701 * 109.46921 * 179.97438 * 12 9 8 14 14 C 1.38343 * 119.94003 * 269.71986 * 13 12 9 15 15 C 1.38395 * 120.24381 * 179.76377 * 14 13 12 16 16 C 1.37951 * 120.12173 * 0.51702 * 15 14 13 17 17 C 1.39415 * 119.87804 * 359.74089 * 16 15 14 18 Xx 1.57000 * 120.12376 * 179.97438 * 17 16 15 19 18 O 1.41994 * 120.00086 * 180.02562 * 18 17 16 20 19 O 1.42003 * 119.99673 * 0.02562 * 18 17 16 21 20 C 1.38003 * 119.93576 * 89.99747 * 13 12 9 22 21 C 1.56896 * 100.81000 * 326.00513 * 7 6 5 23 22 O 1.45391 * 104.73111 * 71.73284 * 7 6 5 24 23 C 1.47974 * 107.25232 * 290.25330 * 23 7 6 25 24 H 1.08997 * 110.54986 * 45.10102 * 5 4 2 26 25 H 1.08997 * 110.67887 * 282.33776 * 5 4 2 27 26 H 1.09000 * 110.44857 * 239.88260 * 6 5 4 28 27 H 1.08999 * 110.54828 * 117.39445 * 6 5 4 29 28 H 1.08992 * 109.47514 * 183.98643 * 8 7 6 30 29 H 1.09001 * 109.46652 * 63.98732 * 8 7 6 31 30 H 1.09002 * 109.47401 * 59.99682 * 12 9 8 32 31 H 1.09001 * 109.46874 * 299.99694 * 12 9 8 33 32 H 1.07998 * 119.87825 * 0.02562 * 14 13 12 34 33 H 1.07998 * 119.93855 * 180.23791 * 15 14 13 35 34 H 1.08001 * 120.06161 * 179.76973 * 16 15 14 36 35 H 0.96701 * 113.99744 * 179.97438 * 19 18 17 37 36 H 0.96701 * 113.99771 * 180.02562 * 20 18 17 38 37 H 1.08004 * 120.06256 * 359.95789 * 21 13 12 39 38 H 1.09004 * 112.29260 * 171.22723 * 22 7 6 40 39 H 1.08998 * 112.29572 * 298.45996 * 22 7 6 41 40 H 1.08994 * 110.34972 * 239.92129 * 24 23 7 42 41 H 1.09005 * 111.05682 * 117.39365 * 24 23 7 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.7365 -2.2488 -1.2221 6 6 2.9158 -3.2480 -1.1516 7 6 3.7500 -2.7768 0.0784 8 6 5.2024 -3.2564 0.1165 9 7 5.2359 -4.7231 0.0396 10 1 4.8045 -5.0246 -0.8212 11 1 4.7324 -5.1124 0.8226 12 6 6.6304 -5.1835 0.0756 13 6 6.6648 -6.6881 -0.0027 14 6 6.6345 -7.4408 1.1577 15 6 6.6608 -8.8229 1.0929 16 6 6.7282 -9.4575 -0.1301 17 6 6.7643 -8.7039 -1.3025 18 8 6.8788 -8.6500 -3.8898 19 8 6.8743 -10.8381 -2.7666 20 6 6.7321 -7.3124 -1.2316 21 6 3.5431 -1.2237 -0.0033 22 8 2.9403 -3.1322 1.2324 23 6 1.7604 -2.2393 1.2324 24 1 1.7688 -1.6841 -2.1538 25 1 0.7853 -2.7722 -1.1259 26 1 3.5146 -3.1951 -2.0608 27 1 2.5488 -4.2626 -0.9968 28 1 5.6684 -2.9306 1.0464 29 1 5.7463 -2.8357 -0.7292 30 1 7.0968 -4.8577 1.0054 31 1 7.1739 -4.7628 -0.7704 32 1 6.5859 -6.9480 2.1175 33 1 6.6331 -9.4057 2.0017 34 1 6.7524 -10.5361 -0.1793 35 1 6.9264 -9.1787 -4.6981 36 1 6.9222 -11.1869 -3.6673 37 1 6.7595 -6.7238 -2.1367 38 1 3.9319 -0.7080 0.8749 39 1 3.9337 -0.8026 -0.9296 40 1 1.7298 -1.6515 2.1498 41 1 0.8380 -2.8091 1.1192 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018692301.mol2 42 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 01:29:48 Heat of formation + Delta-G solvation = 24.577602 kcal Electronic energy + Delta-G solvation = -25602.617341 eV Core-core repulsion = 21606.457462 eV Total energy + Delta-G solvation = -3996.159878 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -42.41675 -41.44677 -39.85611 -39.00950 -35.05816 -34.62665 -33.97665 -33.18200 -32.59373 -32.28390 -31.51453 -29.86716 -27.78569 -26.20602 -25.19854 -24.01492 -23.31316 -22.66803 -21.19082 -19.82941 -19.41305 -18.36252 -17.81439 -17.44811 -17.26187 -16.84237 -16.70169 -16.26128 -15.78379 -15.75292 -15.65101 -15.41574 -15.18400 -15.12897 -14.77421 -14.45327 -14.29687 -13.80120 -13.70865 -13.62308 -13.41552 -13.24381 -12.90779 -12.75477 -12.25573 -12.23624 -11.96198 -11.36816 -11.33839 -11.25145 -10.82969 -10.75651 -10.61125 -10.47609 -10.39841 -10.26213 -9.70098 -6.64659 -2.84025 -0.74722 -0.55535 1.03567 1.93301 2.13982 2.53895 2.71574 2.84272 2.99049 3.08646 3.24429 3.27871 3.34817 3.43346 3.54954 3.67270 3.76116 3.84495 3.89745 4.04527 4.14280 4.21474 4.25052 4.37805 4.38621 4.46830 4.51990 4.57960 4.62070 4.64473 4.69832 4.79154 4.82884 4.86009 4.87080 4.89978 5.00780 5.11167 5.14962 5.20825 5.46206 6.28110 6.47144 7.95604 8.22257 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.744 6.744 2 C 0.487 3.513 3 O -0.733 6.733 4 C -0.182 4.182 5 C -0.114 4.114 6 C -0.140 4.140 7 C 0.074 3.926 8 C 0.058 3.942 9 N -0.506 5.506 10 H 0.438 0.562 11 H 0.447 0.553 12 C 0.057 3.943 13 C -0.079 4.079 14 C -0.045 4.045 15 C -0.056 4.056 16 C -0.103 4.103 17 C 0.300 3.700 18 O -0.736 6.736 19 O -0.762 6.762 20 C -0.082 4.082 21 C -0.114 4.114 22 O -0.364 6.364 23 C 0.090 3.910 24 H 0.042 0.958 25 H 0.051 0.949 26 H 0.121 0.879 27 H 0.112 0.888 28 H 0.178 0.822 29 H 0.187 0.813 30 H 0.202 0.798 31 H 0.176 0.824 32 H 0.228 0.772 33 H 0.203 0.797 34 H 0.157 0.843 35 H 0.336 0.664 36 H 0.331 0.669 37 H 0.192 0.808 38 H 0.072 0.928 39 H 0.088 0.912 40 H 0.052 0.948 41 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.118 -20.216 9.555 32.888 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 -0.662 6.662 2 C 0.327 3.673 3 O -0.651 6.651 4 C -0.184 4.184 5 C -0.152 4.152 6 C -0.177 4.177 7 C 0.034 3.966 8 C -0.064 4.064 9 N 0.001 4.999 10 H 0.272 0.728 11 H 0.282 0.718 12 C -0.063 4.063 13 C -0.079 4.079 14 C -0.062 4.062 15 C -0.073 4.073 16 C -0.121 4.121 17 C 0.295 3.705 18 O -0.568 6.568 19 O -0.593 6.593 20 C -0.100 4.100 21 C -0.152 4.152 22 O -0.284 6.284 23 C 0.013 3.987 24 H 0.061 0.939 25 H 0.070 0.930 26 H 0.140 0.860 27 H 0.131 0.869 28 H 0.195 0.805 29 H 0.204 0.796 30 H 0.220 0.780 31 H 0.194 0.806 32 H 0.244 0.756 33 H 0.220 0.780 34 H 0.174 0.826 35 H 0.171 0.829 36 H 0.166 0.834 37 H 0.209 0.791 38 H 0.091 0.909 39 H 0.107 0.893 40 H 0.071 0.929 41 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges 24.141 -19.146 11.107 32.752 hybrid contribution -1.415 -1.218 -3.033 3.562 sum 22.726 -20.364 8.073 31.565 Atomic orbital electron populations 1.90638 1.20744 1.91618 1.63219 1.18672 0.85693 0.87991 0.74985 1.90611 1.74354 1.37204 1.62956 1.24467 0.99049 0.96303 0.98598 1.22535 1.00478 0.96476 0.95678 1.23381 0.95681 0.99275 0.99354 1.24205 0.92455 0.93165 0.86772 1.23381 0.91524 0.76839 1.14641 1.44126 1.17411 1.15137 1.23208 0.72822 0.71812 1.22909 0.80599 0.86830 1.15994 1.19788 1.05028 0.96344 0.86781 1.22573 0.89431 0.92733 1.01447 1.21952 0.96446 0.96283 0.92578 1.22311 0.98009 1.05241 0.86534 1.28691 1.12500 0.83673 0.45623 1.93294 1.99800 1.33987 1.29694 1.93374 1.99798 1.41484 1.24644 1.22071 0.97548 0.88331 1.02006 1.23823 0.91916 0.96053 1.03457 1.89408 1.34795 1.57087 1.47093 1.23635 0.88554 0.90334 0.96147 0.93874 0.92970 0.86042 0.86929 0.80469 0.79571 0.78046 0.80647 0.75576 0.77986 0.82552 0.82927 0.83434 0.79080 0.90881 0.89320 0.92928 0.90678 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 O -0.74 -38.15 18.00 19.02 0.34 -37.81 16 2 C 0.49 20.12 7.51 71.24 0.54 20.65 16 3 O -0.73 -35.75 17.46 19.06 0.33 -35.42 16 4 C -0.18 -2.99 1.43 -49.25 -0.07 -3.06 16 5 C -0.11 -0.76 5.93 32.28 0.19 -0.57 16 6 C -0.14 2.35 5.15 32.19 0.17 2.51 16 7 C 0.07 -1.54 1.50 -8.42 -0.01 -1.55 16 8 C 0.06 -2.55 5.44 86.30 0.47 -2.08 16 9 N -0.51 26.96 1.72 -517.93 -0.89 26.07 16 10 H 0.44 -23.62 7.83 -89.69 -0.70 -24.32 16 11 H 0.45 -24.75 8.61 -89.69 -0.77 -25.52 16 12 C 0.06 -3.18 5.50 85.56 0.47 -2.71 16 13 C -0.08 3.53 5.35 -19.89 -0.11 3.42 16 14 C -0.04 1.98 9.70 22.33 0.22 2.20 16 15 C -0.06 1.92 10.03 22.24 0.22 2.14 16 16 C -0.10 2.22 9.75 22.49 0.22 2.44 16 17 C 0.30 -4.81 9.80 22.83 0.22 -4.59 16 18 O -0.74 -6.28 17.25 -127.47 -2.20 -8.48 16 19 O -0.76 -10.08 17.25 -127.47 -2.20 -12.28 16 20 C -0.08 2.54 9.40 22.49 0.21 2.75 16 21 C -0.11 0.00 5.68 33.45 0.19 0.19 16 22 O -0.36 4.37 11.22 -148.98 -1.67 2.70 16 23 C 0.09 0.69 6.91 73.07 0.50 1.19 16 24 H 0.04 0.51 8.14 -2.39 -0.02 0.49 16 25 H 0.05 0.54 7.88 -2.39 -0.02 0.52 16 26 H 0.12 -2.95 8.14 -2.39 -0.02 -2.97 16 27 H 0.11 -2.61 8.14 -2.39 -0.02 -2.63 16 28 H 0.18 -8.48 8.14 -2.39 -0.02 -8.49 16 29 H 0.19 -9.12 8.14 -2.39 -0.02 -9.14 16 30 H 0.20 -12.58 8.08 -2.39 -0.02 -12.60 16 31 H 0.18 -10.20 8.08 -2.39 -0.02 -10.22 16 32 H 0.23 -12.22 8.06 -2.91 -0.02 -12.24 16 33 H 0.20 -7.75 8.06 -2.91 -0.02 -7.78 16 34 H 0.16 -2.37 7.77 -2.91 -0.02 -2.39 16 35 H 0.34 2.67 8.90 -74.06 -0.66 2.01 16 36 H 0.33 3.73 8.90 -74.06 -0.66 3.07 16 37 H 0.19 -6.00 7.77 -2.91 -0.02 -6.02 16 38 H 0.07 0.21 8.14 -2.39 -0.02 0.19 16 39 H 0.09 0.00 8.14 -2.39 -0.02 -0.02 16 40 H 0.05 0.67 8.14 -2.39 -0.02 0.65 16 41 H 0.08 0.70 7.84 -2.38 -0.02 0.68 16 Total: 0.00 -153.02 344.91 -5.97 -158.99 By element: Atomic # 1 Polarization: -113.60 SS G_CDS: -3.12 Total: -116.72 kcal Atomic # 6 Polarization: 19.51 SS G_CDS: 3.43 Total: 22.95 kcal Atomic # 7 Polarization: 26.96 SS G_CDS: -0.89 Total: 26.07 kcal Atomic # 8 Polarization: -85.89 SS G_CDS: -5.39 Total: -91.29 kcal Total: -153.02 -5.97 -158.99 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. REAL300018692301.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 183.571 kcal (2) G-P(sol) polarization free energy of solvation -153.020 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.551 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.973 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -158.993 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.90 seconds