Wall clock time and date at job start Mon Jan 13 2020 18:28:57 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 1.21281 * 1 3 3 C 1.50701 * 120.00673 * 2 1 4 4 C 1.53009 * 109.46716 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.50006 * 294.89362 * 4 3 2 6 Xx 1.42105 * 108.79003 * 240.01119 * 5 4 3 7 6 O 1.42001 * 126.47539 * 179.97438 * 6 5 4 8 7 C 1.57026 * 107.04766 * 0.02562 * 6 5 4 9 8 C 1.39048 * 132.97828 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70687 * 180.02562 * 9 8 6 11 10 C 1.38348 * 120.05862 * 359.97438 * 10 9 8 12 11 C 1.38408 * 120.38530 * 0.02562 * 11 10 9 13 12 C 1.37932 * 120.06913 * 359.97438 * 12 11 10 14 13 N 1.34783 * 120.00004 * 180.02562 * 2 1 3 15 14 C 1.39759 * 119.99504 * 4.62716 * 14 2 1 16 15 C 1.38698 * 120.13234 * 325.02391 * 15 14 2 17 16 C 1.38185 * 120.04294 * 179.97438 * 16 15 14 18 17 C 1.38358 * 120.30882 * 359.97438 * 17 16 15 19 18 C 1.38068 * 120.26283 * 359.71878 * 18 17 16 20 19 C 1.39198 * 119.95096 * 0.55529 * 19 18 17 21 20 C 1.48402 * 120.15407 * 179.71798 * 20 19 18 22 21 N 1.32871 * 126.66579 * 179.41767 * 21 20 19 23 22 N 1.28927 * 107.54995 * 180.26506 * 22 21 20 24 23 N 1.28735 * 109.11677 * 359.97438 * 23 22 21 25 24 N 1.28926 * 109.11336 * 359.97438 * 24 23 22 26 25 H 1.09002 * 109.47039 * 119.99908 * 3 2 1 27 26 H 1.08998 * 109.47512 * 240.00643 * 3 2 1 28 27 H 1.09000 * 109.49522 * 54.92668 * 4 3 2 29 28 H 0.96706 * 113.99725 * 0.04366 * 7 6 5 30 29 H 1.07995 * 120.14458 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.97030 * 180.02562 * 10 9 8 32 31 H 1.08003 * 119.80570 * 180.02562 * 11 10 9 33 32 H 1.07991 * 119.96228 * 179.97438 * 12 11 10 34 33 H 0.96998 * 120.00031 * 184.63047 * 14 2 1 35 34 H 1.07994 * 119.97741 * 359.95208 * 16 15 14 36 35 H 1.07997 * 119.84417 * 179.97438 * 17 16 15 37 36 H 1.07996 * 119.86381 * 180.02562 * 18 17 16 38 37 H 1.07998 * 120.02647 * 180.28283 * 19 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 1.2128 0.0000 0.0000 3 6 1.9665 1.3050 0.0000 4 6 0.9722 2.4681 0.0006 5 8 0.2320 2.4625 -1.2189 6 8 -0.0952 4.0797 -3.1457 7 6 1.4353 4.5361 -1.0051 8 6 2.0006 5.7979 -1.1517 9 6 2.8456 6.2871 -0.1750 10 6 3.1267 5.5236 0.9440 11 6 2.5657 4.2672 1.0932 12 6 1.7204 3.7682 0.1242 13 7 1.8867 -1.1673 -0.0005 14 6 1.1912 -2.3755 -0.0987 15 6 -0.0531 -2.5132 0.4983 16 6 -0.7393 -3.7085 0.3996 17 6 -0.1915 -4.7729 -0.2940 18 6 1.0435 -4.6478 -0.8985 19 6 1.7468 -3.4506 -0.8012 20 6 3.0773 -3.3132 -1.4439 21 7 3.8516 -2.2334 -1.4423 22 7 4.9164 -2.5175 -2.1115 23 7 4.8390 -3.7321 -2.5311 24 7 3.7238 -4.2448 -2.1367 25 1 2.5931 1.3627 0.8900 26 1 2.5931 1.3628 -0.8900 27 1 0.2874 2.3607 0.8418 28 1 -0.6778 3.4169 -3.5414 29 1 1.7799 6.3928 -2.0256 30 1 3.2867 7.2669 -0.2844 31 1 3.7877 5.9104 1.7056 32 1 2.7901 3.6769 1.9692 33 1 2.8543 -1.1687 0.0673 34 1 -0.4857 -1.6857 1.0410 35 1 -1.7078 -3.8123 0.8661 36 1 -0.7343 -5.7037 -0.3669 37 1 1.4654 -5.4797 -1.4429 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 REAL300020178153.mol2 38 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 18:28:57 Heat of formation + Delta-G solvation = 163.598477 kcal Electronic energy + Delta-G solvation = -27863.178994 eV Core-core repulsion = 23648.544769 eV Total energy + Delta-G solvation = -4214.634225 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 9.60 seconds Orbital eigenvalues (eV) -43.45180 -41.62866 -40.92343 -39.46935 -36.87459 -35.75988 -33.42866 -33.02242 -32.81157 -32.64319 -31.82744 -31.73767 -30.48891 -29.69613 -25.80081 -24.63219 -24.14537 -23.51169 -22.60190 -22.00297 -21.67366 -21.11889 -18.70524 -18.42761 -17.47382 -17.44826 -17.17907 -16.56855 -16.43564 -16.05774 -15.94365 -15.62022 -15.44415 -15.30822 -15.04818 -14.79769 -14.62887 -14.38124 -14.12910 -13.99091 -13.81055 -13.67245 -12.96198 -12.86799 -12.53356 -12.46151 -12.40113 -11.43384 -11.33448 -11.14686 -11.05536 -11.02620 -10.88995 -10.84668 -10.75567 -10.67525 -10.33579 -9.83273 -9.46760 -8.89248 -6.86189 -2.85110 -0.58142 -0.31147 0.09245 0.38368 1.53241 1.99551 2.04477 2.11613 2.21280 2.78842 2.87418 3.01145 3.37514 3.37831 3.58266 3.73147 3.81780 3.85198 3.92570 4.03887 4.16414 4.21849 4.30438 4.37422 4.48944 4.52868 4.56457 4.70483 4.73238 4.90689 4.91456 5.00606 5.03961 5.29118 5.30366 5.39822 5.45355 5.48188 5.53952 5.62293 5.76244 6.04735 6.11445 6.44947 6.50082 7.10450 8.84480 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.013935 B = 0.003604 C = 0.003234 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2008.883954 B = 7767.601075 C = 8656.103511 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.555 6.555 2 C 0.511 3.489 3 C -0.150 4.150 4 C 0.120 3.880 5 O -0.459 6.459 6 O -0.787 6.787 7 C 0.260 3.740 8 C -0.119 4.119 9 C -0.044 4.044 10 C -0.067 4.067 11 C -0.061 4.061 12 C -0.080 4.080 13 N -0.658 5.658 14 C 0.145 3.855 15 C -0.133 4.133 16 C -0.095 4.095 17 C -0.125 4.125 18 C -0.092 4.092 19 C -0.039 4.039 20 C 0.095 3.905 21 N -0.386 5.386 22 N -0.204 5.204 23 N -0.211 5.211 24 N -0.389 5.389 25 H 0.153 0.847 26 H 0.090 0.910 27 H 0.121 0.879 28 H 0.323 0.677 29 H 0.179 0.821 30 H 0.220 0.780 31 H 0.216 0.784 32 H 0.209 0.791 33 H 0.421 0.579 34 H 0.139 0.861 35 H 0.165 0.835 36 H 0.165 0.835 37 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.442 21.327 18.205 28.078 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 -0.433 6.433 2 C 0.301 3.699 3 C -0.190 4.190 4 C 0.056 3.944 5 O -0.406 6.406 6 O -0.615 6.615 7 C 0.253 3.747 8 C -0.137 4.137 9 C -0.061 4.061 10 C -0.084 4.084 11 C -0.078 4.078 12 C -0.080 4.080 13 N -0.305 5.305 14 C 0.047 3.953 15 C -0.153 4.153 16 C -0.114 4.114 17 C -0.143 4.143 18 C -0.113 4.113 19 C -0.044 4.044 20 C -0.184 4.184 21 N -0.251 5.251 22 N -0.195 5.195 23 N -0.203 5.203 24 N -0.253 5.253 25 H 0.171 0.829 26 H 0.108 0.892 27 H 0.137 0.863 28 H 0.155 0.845 29 H 0.196 0.804 30 H 0.236 0.764 31 H 0.232 0.768 32 H 0.225 0.775 33 H 0.262 0.738 34 H 0.157 0.843 35 H 0.182 0.818 36 H 0.182 0.818 37 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges -0.839 22.019 17.772 28.309 hybrid contribution -1.229 -1.457 -1.663 2.529 sum -2.068 20.563 16.109 26.203 Atomic orbital electron populations 1.90642 1.15179 1.87851 1.49645 1.21217 0.88102 0.86052 0.74563 1.22340 0.99420 0.90231 1.06978 1.20438 0.92513 0.88510 0.92944 1.95160 1.56692 1.59944 1.28760 1.93370 1.69817 1.42951 1.55396 1.30142 0.83023 0.91875 0.69707 1.22338 0.96245 0.90934 1.04149 1.22097 0.92604 1.02599 0.88778 1.22365 0.96594 0.91177 0.98283 1.21771 0.91704 0.97487 0.96860 1.22360 0.99618 0.95034 0.91024 1.43808 1.12102 1.03761 1.70793 1.17957 0.94402 0.85584 0.97343 1.21289 0.93613 0.99573 1.00853 1.21482 1.00526 0.91297 0.98131 1.21373 0.94273 1.00663 0.97995 1.21161 0.95431 0.95464 0.99275 1.17706 0.90820 0.96357 0.99532 1.24342 0.98913 0.89982 1.05155 1.74383 1.01942 1.26928 1.21817 1.77817 1.17652 1.10434 1.13642 1.77878 1.14305 1.04685 1.23411 1.74806 1.03479 1.30286 1.16746 0.82928 0.89208 0.86323 0.84509 0.80385 0.76365 0.76761 0.77452 0.73808 0.84304 0.81784 0.81787 0.85737 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 142. 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 -0.55 -25.00 12.85 10.68 0.14 -24.86 16 2 C 0.51 20.18 7.55 87.66 0.66 20.85 16 3 C -0.15 -4.36 5.39 29.85 0.16 -4.20 16 4 C 0.12 3.49 3.12 29.79 0.09 3.59 16 5 O -0.46 -20.81 13.93 -121.96 -1.70 -22.51 16 6 O -0.79 -39.93 18.54 -128.58 -2.38 -42.31 16 7 C 0.26 5.94 10.28 22.77 0.23 6.17 16 8 C -0.12 -1.23 10.09 22.43 0.23 -1.00 16 9 C -0.04 0.08 10.04 22.26 0.22 0.30 16 10 C -0.07 0.27 10.04 22.34 0.22 0.50 16 11 C -0.06 -0.17 10.04 22.24 0.22 0.06 16 12 C -0.08 -1.34 5.56 -19.69 -0.11 -1.45 16 13 N -0.66 -27.78 4.74 -302.96 -1.44 -29.21 16 14 C 0.14 6.43 6.31 38.40 0.24 6.67 16 15 C -0.13 -5.04 8.69 22.37 0.19 -4.85 16 16 C -0.10 -2.94 10.03 22.29 0.22 -2.72 16 17 C -0.12 -3.94 10.03 22.26 0.22 -3.72 16 18 C -0.09 -3.83 9.70 22.46 0.22 -3.61 16 19 C -0.04 -1.89 5.89 -19.93 -0.12 -2.00 16 20 C 0.10 5.53 7.87 137.39 1.08 6.61 16 21 N -0.39 -22.61 9.75 -52.26 -0.51 -23.12 16 22 N -0.20 -12.74 13.45 37.02 0.50 -12.24 16 23 N -0.21 -13.52 13.45 37.02 0.50 -13.02 16 24 N -0.39 -24.04 12.15 -52.26 -0.64 -24.68 16 25 H 0.15 2.57 8.14 -2.39 -0.02 2.56 16 26 H 0.09 2.96 8.14 -2.39 -0.02 2.94 16 27 H 0.12 3.23 7.95 -2.39 -0.02 3.21 16 28 H 0.32 16.09 9.30 -74.05 -0.69 15.40 16 29 H 0.18 1.72 8.06 -2.91 -0.02 1.69 16 30 H 0.22 -2.36 8.06 -2.91 -0.02 -2.38 16 31 H 0.22 -2.85 8.06 -2.91 -0.02 -2.88 16 32 H 0.21 -0.90 8.06 -2.92 -0.02 -0.92 16 33 H 0.42 17.92 6.50 -92.71 -0.60 17.32 16 34 H 0.14 5.18 6.21 -2.91 -0.02 5.16 16 35 H 0.16 3.63 8.06 -2.91 -0.02 3.60 16 36 H 0.16 3.74 8.06 -2.91 -0.02 3.72 16 37 H 0.12 5.22 7.88 -2.91 -0.02 5.19 16 Total: -1.00 -113.08 331.99 -3.06 -116.13 By element: Atomic # 1 Polarization: 56.16 SS G_CDS: -1.53 Total: 54.62 kcal Atomic # 6 Polarization: 17.19 SS G_CDS: 4.00 Total: 21.19 kcal Atomic # 7 Polarization: -100.69 SS G_CDS: -1.59 Total: -102.27 kcal Atomic # 8 Polarization: -85.73 SS G_CDS: -3.95 Total: -89.68 kcal Total: -113.08 -3.06 -116.13 kcal The number of atoms in the molecule is 37 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. REAL300020178153.mol2 38 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 279.732 kcal (2) G-P(sol) polarization free energy of solvation -113.076 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.656 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.058 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.134 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.598 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.60 seconds