Wall clock time and date at job start Mon Jan 13 2020 22:22:57 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= -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 1.21924 * 1 3 3 O 1.21922 * 120.00388 * 2 1 4 4 C 1.50703 * 119.99714 * 179.97438 * 2 1 3 5 5 H 1.09005 * 110.66972 * 121.78605 * 4 2 1 6 6 C 1.54888 * 110.75894 * 358.55092 * 4 2 1 7 7 C 1.54261 * 104.19672 * 203.55764 * 6 4 2 8 8 C 1.53876 * 106.59990 * 23.60631 * 7 6 4 9 9 H 1.08998 * 110.03319 * 240.71542 * 8 7 6 10 10 C 1.50698 * 110.03309 * 119.28414 * 8 7 6 11 11 O 1.21283 * 120.00432 * 241.45699 * 10 8 7 12 12 N 1.34785 * 119.99957 * 61.45267 * 10 8 7 13 13 C 1.46883 * 120.47219 * 359.72828 * 12 10 8 14 14 C 1.52877 * 109.00230 * 235.46118 * 13 12 10 15 15 C 1.52765 * 109.16746 * 307.67929 * 14 13 12 16 16 C 1.53402 * 113.52712 * 188.77374 * 15 14 13 17 17 C 1.53844 * 86.97513 * 139.78344 * 16 15 14 18 18 C 1.53000 * 113.67719 * 220.26279 * 17 16 15 19 Xx 1.57004 * 109.47417 * 272.60334 * 18 17 16 20 19 O 1.41994 * 120.00096 * 149.99700 * 19 18 17 21 20 O 1.42004 * 119.99852 * 330.00228 * 19 18 17 22 21 C 1.53417 * 113.47826 * 286.60952 * 15 14 13 23 22 C 1.52758 * 113.00405 * 57.64272 * 15 14 13 24 23 C 1.46880 * 120.47580 * 179.97438 * 12 10 8 25 24 C 1.54267 * 106.59870 * 0.02562 * 8 7 6 26 25 H 1.09000 * 110.48622 * 84.87547 * 6 4 2 27 26 H 1.08999 * 110.48451 * 322.23359 * 6 4 2 28 27 H 1.08998 * 110.03492 * 264.32506 * 7 6 4 29 28 H 1.08999 * 110.07717 * 142.91216 * 7 6 4 30 29 H 1.09001 * 109.58759 * 355.28098 * 13 12 10 31 30 H 1.08997 * 109.58684 * 115.71547 * 13 12 10 32 31 H 1.09004 * 109.60272 * 187.71483 * 14 13 12 33 32 H 1.09000 * 109.40383 * 67.52262 * 14 13 12 34 33 H 1.09002 * 113.63078 * 254.30860 * 16 15 14 35 34 H 1.09000 * 113.62960 * 25.26300 * 16 15 14 36 35 H 1.09005 * 113.60399 * 89.41088 * 17 16 15 37 36 H 1.09002 * 109.46996 * 32.60614 * 18 17 16 38 37 H 1.08999 * 109.47438 * 152.60245 * 18 17 16 39 38 H 0.96701 * 114.00648 * 180.02562 * 20 19 18 40 39 H 0.96692 * 113.99827 * 179.97438 * 21 19 18 41 40 H 1.09001 * 113.63267 * 334.69018 * 22 15 14 42 41 H 1.09002 * 113.63056 * 105.64487 * 22 15 14 43 42 H 1.09000 * 109.52742 * 182.35122 * 23 15 14 44 43 H 1.08998 * 109.53161 * 62.13067 * 23 15 14 45 44 H 1.08999 * 109.59000 * 244.28894 * 24 12 10 46 45 H 1.09002 * 109.58679 * 4.58029 * 24 12 10 47 46 H 1.09004 * 110.48597 * 95.06674 * 25 8 7 48 47 H 1.08994 * 110.48679 * 217.71200 * 25 8 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 1 2.6303 -1.3702 -0.8663 6 6 0.9932 -2.5045 0.0377 7 6 1.8286 -3.6569 0.6324 8 6 2.9623 -3.0051 1.4434 9 1 3.9296 -3.2993 1.0362 10 6 2.8641 -3.4155 2.8901 11 8 2.6897 -2.5762 3.7481 12 7 2.9700 -4.7153 3.2305 13 6 3.1752 -5.7410 2.1994 14 6 2.0731 -6.7939 2.3182 15 6 2.0117 -7.2952 3.7600 16 6 1.0875 -8.5049 3.9488 17 6 2.1542 -9.0678 4.9038 18 6 2.3773 -10.5743 4.7564 19 8 0.9065 -12.6368 5.2981 20 8 0.9026 -10.7526 6.8788 21 6 3.1800 -8.2152 4.1374 22 6 1.7664 -6.1767 4.7710 23 6 2.8764 -5.1270 4.6374 24 6 2.7759 -1.4792 1.3138 25 1 0.6591 -2.7555 -0.9690 26 1 0.1407 -2.2809 0.6790 27 1 2.2458 -4.2675 -0.1683 28 1 1.2080 -4.2708 1.2851 29 1 3.1335 -5.2804 1.2124 30 1 4.1463 -6.2146 2.3433 31 1 2.2909 -7.6281 1.6513 32 1 1.1161 -6.3486 2.0462 33 1 0.1452 -8.2623 4.4402 34 1 0.9541 -9.0982 3.0442 35 1 2.0180 -8.7597 5.9406 36 1 2.2211 -10.8647 3.7175 37 1 3.3965 -10.8214 5.0534 38 1 0.2849 -13.0319 5.9246 39 1 0.2814 -11.3024 7.3754 40 1 3.6250 -8.7285 3.2850 41 1 3.9205 -7.7396 4.7805 42 1 1.7746 -6.5892 5.7799 43 1 0.8000 -5.7127 4.5737 44 1 3.8260 -5.5564 4.9564 45 1 2.6402 -4.2614 5.2564 46 1 2.2113 -1.0905 2.1613 47 1 3.7427 -0.9818 1.2379 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850788.mol2 48 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 22:22:57 Heat of formation + Delta-G solvation = -123.261261 kcal Electronic energy + Delta-G solvation = -29181.905423 eV Core-core repulsion = 24982.829934 eV Total energy + Delta-G solvation = -4199.075489 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 2.23 seconds Orbital eigenvalues (eV) -42.13015 -40.98152 -39.80852 -37.56516 -37.18494 -34.94217 -33.04346 -32.73266 -32.36964 -32.19488 -30.28045 -29.70775 -28.65800 -26.94307 -24.89220 -24.63721 -23.00365 -22.16750 -21.52537 -20.19266 -19.88269 -18.70456 -18.04707 -17.31908 -16.96694 -16.68830 -16.38984 -15.99933 -15.73365 -15.64405 -15.50548 -15.42585 -15.30889 -14.82901 -14.74945 -14.61363 -14.30352 -14.07582 -14.01866 -13.45654 -13.40444 -13.06260 -12.88989 -12.58169 -12.32090 -12.28871 -12.21102 -12.10333 -11.86947 -11.75799 -11.60303 -11.44245 -11.31897 -11.05807 -10.93519 -10.85530 -10.67232 -10.37837 -10.30345 -9.92670 -9.58830 -9.51048 -6.33822 -1.82131 1.59423 2.00775 2.87108 2.99705 3.12469 3.21671 3.39963 3.43051 3.54022 3.63744 3.67069 3.76366 3.86337 3.95317 4.11134 4.18301 4.27346 4.42088 4.45340 4.47312 4.49752 4.52030 4.59340 4.61273 4.65103 4.68075 4.69216 4.77245 4.81951 4.87877 4.93380 4.96266 4.98869 5.02483 5.11230 5.13464 5.18071 5.26826 5.33257 5.37970 5.47814 5.50827 5.67462 6.39558 6.59898 6.77262 7.19642 7.99782 8.31561 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.029161 B = 0.002856 C = 0.002790 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 959.960886 B = 9802.757207 C =10033.578210 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.737 6.737 2 C 0.468 3.532 3 O -0.749 6.749 4 C -0.151 4.151 5 H 0.094 0.906 6 C -0.100 4.100 7 C -0.094 4.094 8 C -0.099 4.099 9 H 0.142 0.858 10 C 0.514 3.486 11 O -0.595 6.595 12 N -0.603 5.603 13 C 0.088 3.912 14 C -0.119 4.119 15 C -0.075 4.075 16 C -0.131 4.131 17 C -0.175 4.175 18 C 0.400 3.600 19 O -0.791 6.791 20 O -0.764 6.764 21 C -0.070 4.070 22 C -0.110 4.110 23 C 0.110 3.890 24 C -0.085 4.085 25 H 0.074 0.926 26 H 0.029 0.971 27 H 0.125 0.875 28 H 0.075 0.925 29 H 0.102 0.898 30 H 0.107 0.893 31 H 0.125 0.875 32 H 0.055 0.945 33 H 0.052 0.948 34 H 0.122 0.878 35 H 0.121 0.879 36 H 0.181 0.819 37 H 0.187 0.813 38 H 0.324 0.676 39 H 0.323 0.677 40 H 0.148 0.852 41 H 0.108 0.892 42 H 0.084 0.916 43 H 0.044 0.956 44 H 0.099 0.901 45 H 0.054 0.946 46 H 0.029 0.971 47 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.853 -30.909 4.104 34.119 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 -0.656 6.656 2 C 0.308 3.692 3 O -0.668 6.668 4 C -0.171 4.171 5 H 0.112 0.888 6 C -0.138 4.138 7 C -0.131 4.131 8 C -0.120 4.120 9 H 0.160 0.840 10 C 0.304 3.696 11 O -0.476 6.476 12 N -0.336 5.336 13 C -0.032 4.032 14 C -0.156 4.156 15 C -0.075 4.075 16 C -0.168 4.168 17 C -0.193 4.193 18 C 0.362 3.638 19 O -0.622 6.622 20 O -0.596 6.596 21 C -0.107 4.107 22 C -0.149 4.149 23 C -0.013 4.013 24 C -0.123 4.123 25 H 0.093 0.907 26 H 0.048 0.952 27 H 0.143 0.857 28 H 0.094 0.906 29 H 0.120 0.880 30 H 0.125 0.875 31 H 0.143 0.857 32 H 0.074 0.926 33 H 0.071 0.929 34 H 0.140 0.860 35 H 0.139 0.861 36 H 0.199 0.801 37 H 0.204 0.796 38 H 0.157 0.843 39 H 0.157 0.843 40 H 0.166 0.834 41 H 0.127 0.873 42 H 0.103 0.897 43 H 0.063 0.937 44 H 0.117 0.883 45 H 0.073 0.927 46 H 0.048 0.952 47 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 14.591 -29.367 3.634 32.993 hybrid contribution -2.009 0.226 1.671 2.622 sum 12.583 -29.141 5.305 32.182 Atomic orbital electron populations 1.90536 1.20246 1.91687 1.63099 1.19411 0.86226 0.88940 0.74624 1.90548 1.74568 1.38001 1.63731 1.22890 0.98594 0.96472 0.99141 0.88794 1.22098 0.97012 0.93719 1.00987 1.22268 0.94798 0.96428 0.99592 1.21973 1.03535 0.94571 0.91930 0.83993 1.21010 0.74774 0.82644 0.91199 1.90680 1.51234 1.52478 1.53181 1.48108 1.71186 1.05489 1.08767 1.22260 1.00602 0.88666 0.91718 1.21900 0.98991 0.99686 0.95066 1.21369 0.97367 0.93066 0.95723 1.23354 0.97106 0.96755 0.99617 1.24105 1.01864 0.89794 1.03492 1.33031 0.72057 0.79956 0.78748 1.93356 1.67667 1.53042 1.48171 1.93390 1.67651 1.44646 1.53892 1.23394 0.94652 0.92141 1.00473 1.21681 0.97856 0.95412 0.99905 1.21633 1.00099 0.97678 0.81842 1.21919 0.99086 0.95832 0.95479 0.90747 0.95230 0.85686 0.90625 0.88008 0.87462 0.85699 0.92644 0.92869 0.85991 0.86134 0.80134 0.79601 0.84301 0.84333 0.83374 0.87315 0.89726 0.93750 0.88252 0.92732 0.95224 0.91808 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 -0.74 -56.00 16.64 19.04 0.32 -55.68 16 2 C 0.47 32.69 7.38 71.24 0.53 33.22 16 3 O -0.75 -57.84 17.99 19.05 0.34 -57.50 16 4 C -0.15 -7.51 3.36 -10.24 -0.03 -7.54 16 5 H 0.09 4.17 8.14 -2.38 -0.02 4.15 16 6 C -0.10 -4.06 5.89 31.67 0.19 -3.88 16 7 C -0.09 -2.31 4.68 31.32 0.15 -2.17 16 8 C -0.10 -2.81 2.43 -10.82 -0.03 -2.84 16 9 H 0.14 2.69 7.92 -2.39 -0.02 2.68 16 10 C 0.51 15.37 6.87 87.66 0.60 15.97 16 11 O -0.60 -25.17 14.80 -3.04 -0.04 -25.21 16 12 N -0.60 -10.49 2.91 -819.41 -2.39 -12.88 16 13 C 0.09 0.52 5.39 86.27 0.47 0.99 16 14 C -0.12 -0.32 5.21 30.47 0.16 -0.16 16 15 C -0.08 -0.21 0.76 -52.07 -0.04 -0.25 16 16 C -0.13 -0.47 6.78 31.01 0.21 -0.26 16 17 C -0.17 -0.07 3.39 -10.23 -0.03 -0.11 16 18 C 0.40 -0.39 9.38 71.98 0.68 0.28 16 19 O -0.79 -23.42 17.78 -127.47 -2.27 -25.69 16 20 O -0.76 -22.10 16.65 -127.47 -2.12 -24.23 16 21 C -0.07 0.42 6.42 31.02 0.20 0.62 16 22 C -0.11 -1.27 5.20 30.63 0.16 -1.11 16 23 C 0.11 1.69 6.29 86.43 0.54 2.24 16 24 C -0.08 -3.78 5.57 31.68 0.18 -3.60 16 25 H 0.07 2.73 8.14 -2.39 -0.02 2.71 16 26 H 0.03 1.43 7.47 -2.39 -0.02 1.41 16 27 H 0.12 1.78 7.53 -2.39 -0.02 1.76 16 28 H 0.08 1.71 6.36 -2.39 -0.02 1.69 16 29 H 0.10 0.61 4.29 -2.39 -0.01 0.60 16 30 H 0.11 -0.09 8.05 -2.39 -0.02 -0.11 16 31 H 0.12 -0.65 8.12 -2.38 -0.02 -0.67 16 32 H 0.05 0.48 7.46 -2.39 -0.02 0.46 16 33 H 0.05 0.60 8.09 -2.39 -0.02 0.58 16 34 H 0.12 -0.18 7.85 -2.39 -0.02 -0.19 16 35 H 0.12 0.91 6.95 -2.38 -0.02 0.90 16 36 H 0.18 -1.67 7.85 -2.39 -0.02 -1.68 16 37 H 0.19 -2.00 8.14 -2.39 -0.02 -2.02 16 38 H 0.32 9.16 8.90 -74.06 -0.66 8.50 16 39 H 0.32 9.07 8.90 -74.06 -0.66 8.41 16 40 H 0.15 -2.16 8.03 -2.39 -0.02 -2.18 16 41 H 0.11 -0.70 7.33 -2.39 -0.02 -0.72 16 42 H 0.08 0.86 7.30 -2.39 -0.02 0.85 16 43 H 0.04 0.81 8.14 -2.39 -0.02 0.79 16 44 H 0.10 0.86 7.41 -2.39 -0.02 0.84 16 45 H 0.05 1.32 6.98 -2.39 -0.02 1.30 16 46 H 0.03 1.59 6.80 -2.38 -0.02 1.58 16 47 H 0.06 2.75 8.14 -2.39 -0.02 2.73 16 Total: -1.00 -131.43 362.08 -3.98 -135.41 By element: Atomic # 1 Polarization: 36.09 SS G_CDS: -1.73 Total: 34.36 kcal Atomic # 6 Polarization: 27.49 SS G_CDS: 3.91 Total: 31.41 kcal Atomic # 7 Polarization: -10.49 SS G_CDS: -2.39 Total: -12.88 kcal Atomic # 8 Polarization: -184.53 SS G_CDS: -3.77 Total: -188.31 kcal Total: -131.43 -3.98 -135.41 kcal The number of atoms in the molecule is 47 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. REAL300009850788.mol2 48 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 12.152 kcal (2) G-P(sol) polarization free energy of solvation -131.434 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -119.282 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.979 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -135.413 kcal (6) G-S(sol) free energy of system = (1) + (5) -123.261 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.23 seconds