Wall clock time and date at job start Mon Jan 13 2020 19:34:34 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 1.21531 * 1 3 3 N 1.34771 * 120.00544 * 2 1 4 4 C 1.39848 * 120.00104 * 354.72801 * 3 2 1 5 5 C 1.38984 * 120.09594 * 146.86853 * 4 3 2 6 6 C 1.38254 * 120.48834 * 180.02562 * 5 4 3 7 7 C 1.38094 * 120.15080 * 359.94607 * 6 5 4 8 8 C 1.50458 * 120.25969 * 179.76572 * 7 6 5 9 9 C 1.52590 * 111.17878 * 157.00786 * 8 7 6 10 10 O 1.43317 * 110.33672 * 55.87232 * 9 8 7 11 Xx 1.43355 * 111.34445 * 294.33669 * 10 9 8 12 11 O 1.41999 * 122.02949 * 221.27341 * 11 10 9 13 12 C 1.39542 * 119.45522 * 359.94613 * 7 6 5 14 13 C 1.38723 * 120.65747 * 359.89784 * 13 7 6 15 14 C 1.48070 * 119.99751 * 180.02562 * 2 1 3 16 15 C 1.39405 * 119.57979 * 359.97438 * 15 2 1 17 16 C 1.38345 * 119.19302 * 180.02562 * 16 15 2 18 17 C 1.39834 * 118.37382 * 0.02562 * 17 16 15 19 18 C 1.47995 * 120.45098 * 179.97438 * 18 17 16 20 19 N 1.33409 * 126.74672 * 179.97438 * 19 18 17 21 20 N 1.28922 * 107.47920 * 179.97438 * 20 19 18 22 21 N 1.28699 * 109.27035 * 0.02562 * 21 20 19 23 22 N 1.28927 * 109.26637 * 359.97438 * 22 21 20 24 23 C 1.39813 * 119.09601 * 0.24849 * 18 17 16 25 24 N 1.31329 * 120.71900 * 359.50149 * 24 18 17 26 25 H 0.96997 * 120.00064 * 174.72655 * 3 2 1 27 26 H 1.07995 * 119.75499 * 0.06434 * 5 4 3 28 27 H 1.07992 * 119.92643 * 179.97438 * 6 5 4 29 28 H 1.09009 * 109.13534 * 277.44106 * 8 7 6 30 29 H 1.08997 * 109.13883 * 36.62600 * 8 7 6 31 30 H 1.09005 * 109.32142 * 176.13908 * 9 8 7 32 31 H 1.08997 * 109.32850 * 295.60046 * 9 8 7 33 32 H 0.96704 * 114.00523 * 0.02562 * 12 11 10 34 33 H 1.07996 * 120.28082 * 180.11696 * 14 13 7 35 34 H 1.08002 * 120.40321 * 0.02562 * 16 15 2 36 35 H 1.07999 * 120.81184 * 179.97438 * 17 16 15 37 36 H 1.07995 * 119.64327 * 179.74549 * 24 18 17 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 1.2153 0.0000 0.0000 3 7 1.8893 1.1671 0.0000 4 6 1.1946 2.3757 -0.1113 5 6 1.6664 3.5127 0.5340 6 6 0.9858 4.7116 0.4299 7 6 -0.1715 4.7895 -0.3195 8 6 -0.9170 6.0917 -0.4301 9 6 -1.7828 6.1263 -1.6861 10 8 -2.6785 5.0076 -1.7045 11 8 -2.4193 2.7166 -2.6609 12 6 -0.6457 3.6497 -0.9700 13 6 0.0345 2.4447 -0.8719 14 6 1.9556 -1.2824 -0.0006 15 6 1.2497 -2.4845 -0.0006 16 6 1.9494 -3.6779 -0.0006 17 6 3.3469 -3.6288 0.0000 18 6 4.1413 -4.8776 0.0006 19 7 5.4716 -4.9772 0.0007 20 7 5.7659 -6.2324 0.0018 21 7 4.6800 -6.9232 0.0019 22 7 3.6678 -6.1247 0.0014 23 6 3.9835 -2.3841 0.0058 24 7 3.2838 -1.2727 0.0009 25 1 2.8562 1.1688 0.0772 26 1 2.5717 3.4594 1.1205 27 1 1.3603 5.5894 0.9354 28 1 -1.5535 6.2146 0.4463 29 1 -0.2000 6.9118 -0.4686 30 1 -2.3600 7.0509 -1.7009 31 1 -1.1421 6.0900 -2.5671 32 1 -3.2402 2.9146 -3.1320 33 1 -0.3369 1.5667 -1.3794 34 1 0.1697 -2.4841 -0.0006 35 1 1.4291 -4.6243 -0.0001 36 1 5.0624 -2.3359 0.0104 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019841813.mol2 37 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 19:34:34 Heat of formation + Delta-G solvation = 157.844805 kcal Electronic energy + Delta-G solvation = -26885.692858 eV Core-core repulsion = 22605.383224 eV Total energy + Delta-G solvation = -4280.309634 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.111 amu Computer time = 4.30 seconds Orbital eigenvalues (eV) -43.44845 -42.32673 -41.12776 -39.94795 -37.24716 -35.82271 -34.55730 -33.36745 -32.94633 -32.81858 -32.33531 -32.04968 -30.86487 -29.09055 -26.47092 -24.97352 -24.44807 -24.23819 -22.83517 -22.58503 -21.91786 -21.68013 -19.66348 -18.50726 -17.86233 -17.45843 -17.09373 -16.85010 -16.62678 -16.45741 -16.15616 -16.10073 -15.51257 -15.33135 -15.07066 -14.81568 -14.70858 -14.61129 -14.46609 -14.35500 -14.22811 -13.60447 -13.42150 -13.08418 -12.94866 -12.73500 -11.92625 -11.65236 -11.59461 -11.52806 -11.02271 -10.91893 -10.85628 -10.81333 -10.79618 -10.74302 -10.60572 -9.74779 -9.61409 -9.46116 -6.50773 -2.74469 -0.87737 -0.47813 -0.32237 0.04423 1.17945 1.47965 1.96216 1.98668 2.15528 2.69783 2.79693 2.95247 3.17387 3.24012 3.36141 3.58027 3.62968 3.70975 3.77027 3.79195 3.99610 4.05560 4.17479 4.33974 4.45611 4.52826 4.54360 4.65131 4.70622 4.73876 4.83424 4.89346 4.93430 5.01188 5.18889 5.28748 5.35175 5.36749 5.39575 5.57458 5.90846 6.00699 6.44797 6.68930 6.81376 8.77111 Molecular weight = 324.11amu Principal moments of inertia in cm(-1) A = 0.030636 B = 0.002346 C = 0.002221 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 913.740632 B =11929.933024 C =12603.294174 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.533 6.533 2 C 0.584 3.416 3 N -0.636 5.636 4 C 0.186 3.814 5 C -0.100 4.100 6 C -0.020 4.020 7 C -0.086 4.086 8 C -0.105 4.105 9 C 0.018 3.982 10 O -0.442 6.442 11 O -0.840 6.840 12 C 0.260 3.740 13 C -0.151 4.151 14 C 0.052 3.948 15 C -0.095 4.095 16 C -0.063 4.063 17 C -0.002 4.002 18 C 0.081 3.919 19 N -0.372 5.372 20 N -0.204 5.204 21 N -0.206 5.206 22 N -0.380 5.380 23 C 0.126 3.874 24 N -0.436 5.436 25 H 0.446 0.554 26 H 0.211 0.789 27 H 0.240 0.760 28 H 0.111 0.889 29 H 0.157 0.843 30 H 0.174 0.826 31 H 0.087 0.913 32 H 0.307 0.693 33 H 0.139 0.861 34 H 0.163 0.837 35 H 0.149 0.851 36 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.861 34.857 6.078 35.499 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 -0.408 6.408 2 C 0.372 3.628 3 N -0.284 5.284 4 C 0.090 3.910 5 C -0.119 4.119 6 C -0.037 4.037 7 C -0.087 4.087 8 C -0.142 4.142 9 C -0.064 4.064 10 O -0.386 6.386 11 O -0.665 6.665 12 C 0.250 3.750 13 C -0.171 4.171 14 C -0.086 4.086 15 C -0.116 4.116 16 C -0.091 4.091 17 C -0.008 4.008 18 C -0.198 4.198 19 N -0.237 5.237 20 N -0.195 5.195 21 N -0.197 5.197 22 N -0.245 5.245 23 C -0.036 4.036 24 N -0.147 5.147 25 H 0.290 0.710 26 H 0.228 0.772 27 H 0.256 0.744 28 H 0.129 0.871 29 H 0.175 0.825 30 H 0.188 0.812 31 H 0.103 0.897 32 H 0.138 0.862 33 H 0.157 0.843 34 H 0.181 0.819 35 H 0.167 0.833 36 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -2.153 34.224 6.432 34.890 hybrid contribution -2.113 -1.488 -1.461 2.968 sum -4.266 32.737 4.972 33.386 Atomic orbital electron populations 1.90895 1.14161 1.87236 1.48476 1.17968 0.86152 0.83608 0.75101 1.43176 1.12566 1.02130 1.70550 1.17510 0.90700 0.88140 0.94671 1.22027 1.03271 0.89365 0.97230 1.21704 0.87152 1.00532 0.94283 1.20987 0.96735 0.94841 0.96187 1.21620 0.99300 0.93110 1.00136 1.23398 0.93214 0.92222 0.97558 1.95167 1.26742 1.22480 1.94234 1.93534 1.42106 1.58171 1.72699 1.29349 0.60509 0.95242 0.89860 1.21232 0.95878 0.98729 1.01281 1.20826 0.90543 0.93003 1.04237 1.22073 1.02682 0.90534 0.96324 1.21730 0.92232 0.99780 0.95321 1.18873 0.93135 0.90568 0.98214 1.24361 0.90218 0.93541 1.11678 1.75003 1.13136 1.13571 1.21992 1.77885 1.23441 0.97195 1.20966 1.77905 0.93401 1.27262 1.21180 1.75030 1.27272 1.00098 1.22140 1.22873 1.01029 0.85060 0.94664 1.67498 1.06018 1.30574 1.10642 0.71038 0.77220 0.74405 0.87087 0.82513 0.81152 0.89654 0.86237 0.84346 0.81915 0.83349 0.80252 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 -0.53 -17.38 14.00 -3.81 -0.05 -17.43 16 2 C 0.58 14.99 7.55 86.85 0.66 15.64 16 3 N -0.64 -10.48 5.32 -305.84 -1.63 -12.11 16 4 C 0.19 2.66 6.28 38.20 0.24 2.90 16 5 C -0.10 -0.18 9.94 22.45 0.22 0.04 16 6 C -0.02 0.03 9.72 22.24 0.22 0.25 16 7 C -0.09 -0.73 5.79 -19.66 -0.11 -0.84 16 8 C -0.11 -0.37 5.95 29.64 0.18 -0.19 16 9 C 0.02 0.24 7.08 71.85 0.51 0.74 16 10 O -0.44 -13.98 14.34 -127.95 -1.83 -15.81 16 11 O -0.84 -42.14 17.84 -127.95 -2.28 -44.43 16 12 C 0.26 6.11 9.44 22.70 0.21 6.32 16 13 C -0.15 -3.73 8.47 22.54 0.19 -3.54 16 14 C 0.05 1.46 6.75 41.89 0.28 1.74 16 15 C -0.10 -2.84 9.61 22.58 0.22 -2.62 16 16 C -0.06 -2.18 9.83 22.68 0.22 -1.96 16 17 C 0.00 -0.09 5.90 -19.92 -0.12 -0.21 16 18 C 0.08 4.16 7.96 136.95 1.09 5.25 16 19 N -0.37 -20.56 12.20 -51.99 -0.63 -21.20 16 20 N -0.20 -12.15 13.44 37.02 0.50 -11.65 16 21 N -0.21 -12.43 13.44 37.02 0.50 -11.94 16 22 N -0.38 -21.57 12.25 -51.99 -0.64 -22.20 16 23 C 0.13 4.17 10.87 85.15 0.93 5.10 16 24 N -0.44 -11.93 9.52 -184.00 -1.75 -13.68 16 25 H 0.45 4.81 8.14 -92.71 -0.76 4.05 16 26 H 0.21 -1.45 8.06 -2.91 -0.02 -1.47 16 27 H 0.24 -3.27 8.06 -2.91 -0.02 -3.29 16 28 H 0.11 0.24 8.14 -2.38 -0.02 0.22 16 29 H 0.16 -1.16 8.12 -2.39 -0.02 -1.18 16 30 H 0.17 1.00 8.14 -2.38 -0.02 0.99 16 31 H 0.09 1.12 8.14 -2.39 -0.02 1.10 16 32 H 0.31 14.48 9.26 -74.05 -0.69 13.79 16 33 H 0.14 4.87 6.39 -2.91 -0.02 4.85 16 34 H 0.16 4.39 7.63 -2.91 -0.02 4.37 16 35 H 0.15 5.20 7.96 -2.91 -0.02 5.17 16 36 H 0.18 5.69 7.89 -2.91 -0.02 5.67 16 Total: -1.00 -102.98 329.43 -4.55 -107.53 By element: Atomic # 1 Polarization: 35.93 SS G_CDS: -1.65 Total: 34.28 kcal Atomic # 6 Polarization: 23.70 SS G_CDS: 4.93 Total: 28.63 kcal Atomic # 7 Polarization: -89.12 SS G_CDS: -3.66 Total: -92.78 kcal Atomic # 8 Polarization: -73.50 SS G_CDS: -4.17 Total: -77.67 kcal Total: -102.98 -4.55 -107.53 kcal The number of atoms in the molecule is 36 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. REAL300019841813.mol2 37 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 265.375 kcal (2) G-P(sol) polarization free energy of solvation -102.981 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.393 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.549 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.530 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.845 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.30 seconds