Wall clock time and date at job start Mon Jan 13 2020 22:16:53 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 1.21929 * 1 3 3 O 1.21918 * 119.99923 * 2 1 4 4 C 1.50702 * 119.99761 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.47050 * 359.97438 * 4 2 1 6 6 C 1.35711 * 116.99942 * 179.97438 * 5 4 2 7 7 C 1.39002 * 119.91140 * 359.72999 * 6 5 4 8 8 C 1.37696 * 120.08724 * 179.76326 * 7 6 5 9 9 C 1.39733 * 119.91161 * 0.50503 * 8 7 6 10 10 C 1.47606 * 120.08988 * 179.77010 * 9 8 7 11 11 O 1.21577 * 120.00088 * 41.80994 * 10 9 8 12 12 N 1.34775 * 119.99820 * 221.81919 * 10 9 8 13 13 C 1.46929 * 120.63245 * 5.56908 * 12 10 9 14 14 C 1.53627 * 108.54144 * 126.37206 * 13 12 10 15 15 C 1.53041 * 109.24335 * 54.85576 * 14 13 12 16 16 C 1.53002 * 109.46013 * 178.49143 * 15 14 13 17 Xx 1.57001 * 109.46982 * 295.07068 * 16 15 14 18 17 O 1.42005 * 120.00014 * 359.97438 * 17 16 15 19 18 O 1.41997 * 120.00240 * 180.02562 * 17 16 15 20 19 C 1.53033 * 109.53621 * 298.51153 * 15 14 13 21 20 C 1.46928 * 120.63116 * 185.85189 * 12 10 9 22 21 C 1.39742 * 119.82808 * 359.75004 * 9 8 7 23 22 C 1.37708 * 119.90525 * 359.97438 * 22 9 8 24 23 H 1.08998 * 109.46866 * 239.99909 * 4 2 1 25 24 H 1.08999 * 109.47295 * 119.99364 * 4 2 1 26 25 H 1.07998 * 119.95084 * 359.97438 * 7 6 5 27 26 H 1.07995 * 120.04701 * 180.27833 * 8 7 6 28 27 H 1.08994 * 109.58623 * 246.20259 * 13 12 10 29 28 H 1.08993 * 109.58744 * 6.63271 * 13 12 10 30 29 H 1.09004 * 109.63348 * 294.86281 * 14 13 12 31 30 H 1.08997 * 109.45550 * 174.73942 * 14 13 12 32 31 H 1.08999 * 109.44577 * 58.52478 * 15 14 13 33 32 H 1.08998 * 109.47064 * 55.06309 * 16 15 14 34 33 H 1.08997 * 109.46991 * 175.07032 * 16 15 14 35 34 H 0.96698 * 114.00017 * 180.02562 * 18 17 16 36 35 H 0.96703 * 114.00466 * 179.97438 * 19 17 16 37 36 H 1.09002 * 109.50039 * 301.40916 * 20 15 14 38 37 H 1.09008 * 109.52187 * 181.33074 * 20 15 14 39 38 H 1.08998 * 109.58513 * 353.37211 * 21 12 10 40 39 H 1.09000 * 109.58923 * 113.65196 * 21 12 10 41 40 H 1.07998 * 120.04740 * 180.02562 * 22 9 8 42 41 H 1.07995 * 119.95306 * 180.02562 * 23 22 9 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 8 1.0441 -2.3912 -0.0005 6 6 1.5628 -3.6453 -0.0015 7 6 2.9410 -3.8254 -0.0083 8 6 3.4712 -5.0962 -0.0044 9 6 2.6217 -6.2056 -0.0043 10 6 3.1858 -7.5696 -0.0053 11 8 4.1438 -7.8318 0.6958 12 7 2.6389 -8.5244 -0.7837 13 6 1.5607 -8.1954 -1.7260 14 6 1.9658 -8.6888 -3.1234 15 6 2.3056 -10.1793 -3.0532 16 6 2.6736 -10.6846 -4.4497 17 8 0.1909 -10.0849 -4.8830 18 8 1.5128 -11.0007 -6.7439 19 6 3.4893 -10.3903 -2.1064 20 6 3.1054 -9.9152 -0.7015 21 6 1.2366 -6.0205 -0.0029 22 6 0.7143 -4.7463 -0.0010 23 1 2.5994 -1.3633 0.8894 24 1 2.5993 -1.3626 -0.8906 25 1 3.5969 -2.9674 -0.0131 26 1 4.5422 -5.2353 -0.0051 27 1 0.6399 -8.6883 -1.4142 28 1 1.4108 -7.1161 -1.7474 29 1 2.8371 -8.1329 -3.4697 30 1 1.1382 -8.5366 -3.8161 31 1 1.4417 -10.7314 -2.6831 32 1 3.4802 -10.0744 -4.8560 33 1 2.9997 -11.7227 -4.3862 34 1 -0.5232 -10.0629 -5.5347 35 1 0.6901 -10.9034 -7.2427 36 1 4.3463 -9.8184 -2.4623 37 1 3.7463 -11.4491 -2.0748 38 1 3.9749 -9.9709 -0.0466 39 1 2.3088 -10.5451 -0.3055 40 1 0.5767 -6.8754 -0.0024 41 1 -0.3560 -4.6023 0.0005 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 REAL300009850770.mol2 42 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 22:16:53 Heat of formation + Delta-G solvation = -133.267209 kcal Electronic energy + Delta-G solvation = -27299.007274 eV Core-core repulsion = 22990.976279 eV Total energy + Delta-G solvation = -4308.030996 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.32 seconds Orbital eigenvalues (eV) -41.84706 -40.96741 -39.66129 -38.95060 -37.95540 -35.25180 -35.10300 -32.83302 -32.51733 -32.27261 -32.12208 -31.23121 -29.37236 -28.80074 -25.14521 -24.73285 -23.71766 -23.33558 -21.74977 -20.61916 -20.41603 -19.25767 -18.47822 -17.50512 -17.32343 -17.20857 -16.39896 -16.23759 -15.98249 -15.77091 -15.68758 -15.43168 -15.38660 -15.22439 -15.14487 -14.91454 -14.55157 -14.49325 -14.38141 -13.87137 -13.68978 -13.55922 -13.44190 -13.16456 -12.48147 -12.33841 -12.07912 -11.97841 -11.94369 -11.77607 -11.02688 -10.84001 -10.73739 -10.61066 -10.48966 -10.12860 -9.89443 -9.87616 -9.78911 -9.28604 -6.27264 -1.91830 -0.09011 0.23210 1.59623 1.87117 2.15991 2.62388 2.74488 2.76274 3.24588 3.33932 3.48455 3.60438 3.64269 3.75243 3.82921 3.90730 3.95541 4.08617 4.14315 4.22263 4.24605 4.30312 4.33004 4.37097 4.47029 4.56551 4.65895 4.75547 4.82542 4.89864 4.90255 5.01936 5.12021 5.17656 5.22796 5.26168 5.49422 5.59006 6.18951 6.33416 6.64453 6.84129 7.01691 7.71031 8.07337 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.016611 B = 0.003091 C = 0.002757 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1685.190564 B = 9055.859968 C =10152.659435 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.477 3.523 3 O -0.723 6.723 4 C 0.018 3.982 5 O -0.311 6.311 6 C 0.130 3.870 7 C -0.225 4.225 8 C -0.023 4.023 9 C -0.190 4.190 10 C 0.576 3.424 11 O -0.572 6.572 12 N -0.604 5.604 13 C 0.097 3.903 14 C -0.139 4.139 15 C -0.140 4.140 16 C 0.402 3.598 17 O -0.725 6.725 18 O -0.816 6.816 19 C -0.101 4.101 20 C 0.108 3.892 21 C -0.031 4.031 22 C -0.169 4.169 23 H 0.087 0.913 24 H 0.089 0.911 25 H 0.138 0.862 26 H 0.143 0.857 27 H 0.089 0.911 28 H 0.090 0.910 29 H 0.078 0.922 30 H 0.090 0.910 31 H 0.125 0.875 32 H 0.173 0.827 33 H 0.192 0.808 34 H 0.327 0.673 35 H 0.320 0.680 36 H 0.095 0.905 37 H 0.139 0.861 38 H 0.097 0.903 39 H 0.095 0.905 40 H 0.165 0.835 41 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.704 -34.062 -3.658 35.606 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 -0.630 6.630 2 C 0.315 3.685 3 O -0.642 6.642 4 C -0.059 4.059 5 O -0.224 6.224 6 C 0.083 3.917 7 C -0.244 4.244 8 C -0.041 4.041 9 C -0.193 4.193 10 C 0.366 3.634 11 O -0.452 6.452 12 N -0.336 5.336 13 C -0.025 4.025 14 C -0.177 4.177 15 C -0.158 4.158 16 C 0.364 3.636 17 O -0.558 6.558 18 O -0.647 6.647 19 C -0.139 4.139 20 C -0.013 4.013 21 C -0.049 4.049 22 C -0.188 4.188 23 H 0.105 0.895 24 H 0.107 0.893 25 H 0.155 0.845 26 H 0.161 0.839 27 H 0.107 0.893 28 H 0.108 0.892 29 H 0.096 0.904 30 H 0.108 0.892 31 H 0.143 0.857 32 H 0.190 0.810 33 H 0.210 0.790 34 H 0.162 0.838 35 H 0.153 0.847 36 H 0.114 0.886 37 H 0.157 0.843 38 H 0.115 0.885 39 H 0.113 0.887 40 H 0.183 0.817 41 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 11.051 -33.891 -2.350 35.725 hybrid contribution -1.462 0.911 -1.079 2.033 sum 9.589 -32.981 -3.429 34.517 Atomic orbital electron populations 1.90625 1.19661 1.91147 1.61544 1.18817 0.86496 0.87365 0.75814 1.90659 1.74417 1.34940 1.64153 1.23685 0.93010 0.86370 1.02870 1.86228 1.36544 1.12540 1.87073 1.20038 0.93362 0.85207 0.93081 1.21380 0.93541 0.99475 1.09982 1.21011 1.00371 0.89997 0.92760 1.19783 0.94308 0.93335 1.11871 1.18144 0.81802 0.84490 0.79004 1.90763 1.28497 1.82322 1.43644 1.48100 1.37656 1.08865 1.39007 1.22237 0.89613 1.02671 0.87940 1.22247 1.04051 0.94268 0.97167 1.22513 1.03110 0.99011 0.91143 1.32782 0.48897 1.09520 0.72422 1.93317 1.37792 1.89207 1.35445 1.93360 1.31496 1.92450 1.47436 1.22050 0.94136 1.06441 0.91268 1.21824 1.02244 0.80137 0.97096 1.21295 0.93632 0.96374 0.93627 1.20608 1.00526 0.90076 1.07557 0.89493 0.89288 0.84473 0.83881 0.89330 0.89167 0.90362 0.89163 0.85689 0.80954 0.79039 0.83845 0.84722 0.88649 0.84259 0.88453 0.88718 0.81731 0.84044 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.71 -52.74 17.40 25.15 0.44 -52.30 16 2 C 0.48 31.91 8.13 71.24 0.58 32.49 16 3 O -0.72 -52.10 18.00 19.06 0.34 -51.75 16 4 C 0.02 0.88 5.29 71.24 0.38 1.26 16 5 O -0.31 -14.88 9.66 -71.34 -0.69 -15.57 16 6 C 0.13 4.72 6.70 22.64 0.15 4.87 16 7 C -0.23 -6.98 9.01 22.32 0.20 -6.78 16 8 C -0.02 -0.59 9.65 22.50 0.22 -0.37 16 9 C -0.19 -4.40 5.07 -20.08 -0.10 -4.50 16 10 C 0.58 11.75 7.29 86.72 0.63 12.38 16 11 O -0.57 -15.31 16.36 -3.96 -0.06 -15.37 16 12 N -0.60 -6.99 2.97 -821.76 -2.44 -9.43 16 13 C 0.10 1.00 4.96 86.51 0.43 1.43 16 14 C -0.14 -1.10 5.23 30.82 0.16 -0.94 16 15 C -0.14 0.00 1.86 -10.77 -0.02 -0.02 16 16 C 0.40 -0.37 9.01 71.98 0.65 0.28 16 17 O -0.73 -17.68 14.55 -127.47 -1.85 -19.53 16 18 O -0.82 -24.58 17.78 -127.47 -2.27 -26.85 16 19 C -0.10 0.43 5.36 30.67 0.16 0.60 16 20 C 0.11 0.46 6.44 86.36 0.56 1.02 16 21 C -0.03 -0.68 7.38 22.51 0.17 -0.51 16 22 C -0.17 -4.94 9.97 22.33 0.22 -4.72 16 23 H 0.09 3.86 7.67 -2.39 -0.02 3.84 16 24 H 0.09 3.91 7.64 -2.39 -0.02 3.89 16 25 H 0.14 4.13 6.28 -2.91 -0.02 4.12 16 26 H 0.14 3.27 8.06 -2.91 -0.02 3.24 16 27 H 0.09 0.74 8.13 -2.39 -0.02 0.72 16 28 H 0.09 1.25 4.81 -2.39 -0.01 1.24 16 29 H 0.08 0.55 8.14 -2.38 -0.02 0.53 16 30 H 0.09 1.34 5.86 -2.39 -0.01 1.33 16 31 H 0.13 0.21 8.03 -2.39 -0.02 0.19 16 32 H 0.17 -1.22 8.14 -2.39 -0.02 -1.24 16 33 H 0.19 -2.10 8.14 -2.39 -0.02 -2.12 16 34 H 0.33 8.06 8.90 -74.06 -0.66 7.40 16 35 H 0.32 9.25 8.90 -74.06 -0.66 8.59 16 36 H 0.09 -0.44 8.14 -2.39 -0.02 -0.46 16 37 H 0.14 -1.67 8.14 -2.38 -0.02 -1.69 16 38 H 0.10 0.75 7.00 -2.39 -0.02 0.73 16 39 H 0.09 0.13 8.14 -2.39 -0.02 0.11 16 40 H 0.17 2.44 6.73 -2.91 -0.02 2.42 16 41 H 0.14 3.96 8.06 -2.91 -0.02 3.94 16 Total: -1.00 -113.76 342.97 -3.78 -117.54 By element: Atomic # 1 Polarization: 38.41 SS G_CDS: -1.64 Total: 36.78 kcal Atomic # 6 Polarization: 32.10 SS G_CDS: 4.38 Total: 36.49 kcal Atomic # 7 Polarization: -6.99 SS G_CDS: -2.44 Total: -9.43 kcal Atomic # 8 Polarization: -177.28 SS G_CDS: -4.09 Total: -181.38 kcal Total: -113.76 -3.78 -117.54 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. REAL300009850770.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 -15.725 kcal (2) G-P(sol) polarization free energy of solvation -113.757 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -129.482 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.542 kcal (6) G-S(sol) free energy of system = (1) + (5) -133.267 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.32 seconds