Wall clock time and date at job start Mon Jan 13 2020 22:47:56 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 1.21921 * 1 3 3 O 1.21919 * 119.99870 * 2 1 4 4 C 1.50703 * 120.00086 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.47227 * 60.00006 * 4 2 1 6 6 O 1.21285 * 120.00039 * 240.00021 * 5 4 2 7 7 N 1.34774 * 119.99942 * 59.99952 * 5 4 2 8 8 C 1.47125 * 125.59405 * 0.02562 * 7 5 4 9 9 C 1.54585 * 107.36196 * 180.93646 * 8 7 5 10 10 C 1.53750 * 102.74764 * 20.84578 * 9 8 7 11 11 C 1.52305 * 116.26490 * 197.34368 * 10 9 8 12 12 C 1.54059 * 86.61357 * 216.60855 * 11 10 9 13 13 C 1.52997 * 113.63947 * 138.95931 * 12 11 10 14 Xx 1.56996 * 109.47491 * 87.16090 * 13 12 11 15 14 O 1.41996 * 119.99909 * 150.00254 * 14 13 12 16 15 O 1.41999 * 120.00120 * 330.00470 * 14 13 12 17 16 C 1.52318 * 116.25515 * 95.00211 * 10 9 8 18 17 C 1.47712 * 125.58983 * 179.71992 * 7 5 4 19 18 C 1.53000 * 109.46912 * 300.00117 * 4 2 1 20 19 C 1.54265 * 110.02934 * 297.16384 * 19 4 2 21 20 C 1.54897 * 104.19370 * 217.10618 * 20 19 4 22 21 C 1.54887 * 102.74909 * 37.94791 * 21 20 19 23 22 C 1.53879 * 110.02803 * 180.02562 * 19 4 2 24 23 H 1.09002 * 109.47152 * 179.97438 * 4 2 1 25 24 H 1.09004 * 109.86992 * 300.38592 * 8 7 5 26 25 H 1.08999 * 109.86349 * 61.49660 * 8 7 5 27 26 H 1.08997 * 110.75313 * 139.15809 * 9 8 7 28 27 H 1.08999 * 110.75740 * 262.34987 * 9 8 7 29 28 H 1.08999 * 113.68999 * 331.03326 * 11 10 9 30 29 H 1.08998 * 113.69307 * 102.17813 * 11 10 9 31 30 H 1.09002 * 113.56280 * 269.69992 * 12 11 10 32 31 H 1.08995 * 109.47149 * 207.16814 * 13 12 11 33 32 H 1.09009 * 109.46731 * 327.16095 * 13 12 11 34 33 H 0.96703 * 113.99900 * 180.02562 * 15 14 13 35 34 H 0.96701 * 114.00547 * 179.97438 * 16 14 13 36 35 H 1.09002 * 113.68879 * 257.82931 * 17 10 9 37 36 H 1.09005 * 113.69347 * 28.97145 * 17 10 9 38 37 H 1.09000 * 110.39630 * 276.23490 * 18 7 5 39 38 H 1.09001 * 110.39863 * 38.64037 * 18 7 5 40 39 H 1.08993 * 110.01912 * 58.60970 * 19 4 2 41 40 H 1.08998 * 110.49042 * 335.78430 * 20 19 4 42 41 H 1.09001 * 110.48359 * 98.43473 * 20 19 4 43 42 H 1.08995 * 110.75448 * 279.62664 * 21 20 19 44 43 H 1.09009 * 110.74942 * 156.26235 * 21 20 19 45 44 H 1.09000 * 110.48485 * 203.37924 * 22 21 20 46 45 H 1.09005 * 110.60063 * 80.78594 * 22 21 20 47 46 H 1.09007 * 110.02749 * 238.56097 * 23 19 4 48 47 H 1.08991 * 110.03576 * 359.97438 * 23 19 4 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.6087 -2.0959 -1.2295 6 8 1.1034 -3.1928 -1.1177 7 7 1.8447 -1.5843 -2.4538 8 6 2.4497 -0.2723 -2.7316 9 6 2.5009 -0.1037 -4.2673 10 6 1.4390 -1.1034 -4.7540 11 6 1.5055 -1.4949 -6.2243 12 6 -0.0347 -1.5140 -6.1947 13 6 -0.6798 -0.9056 -7.4414 14 8 -1.8952 -1.9396 -9.4820 15 8 0.0988 -3.0836 -8.6078 16 6 0.0468 -0.5387 -5.0050 17 6 1.5441 -2.2515 -3.7369 18 6 1.6031 -2.1068 1.2502 19 6 2.0351 -1.3398 2.5170 20 6 2.5177 -2.4479 3.4858 21 6 3.2349 -3.4415 2.5386 22 6 2.3664 -3.4429 1.2641 23 1 3.0444 -1.1059 0.0000 24 1 1.8400 0.5174 -2.2923 25 1 3.4588 -0.2354 -2.3211 26 1 2.2336 0.9135 -4.5534 27 1 3.4867 -0.3652 -4.6520 28 1 1.9215 -0.7182 -6.8659 29 1 1.9524 -2.4740 -6.3971 30 1 -0.4535 -2.4859 -5.9336 31 1 -1.6633 -0.5111 -7.1859 32 1 -0.0515 -0.0986 -7.8186 33 1 -1.9055 -2.6642 -10.1223 34 1 -0.0754 -3.7143 -9.3199 35 1 -0.6649 -0.7582 -4.2091 36 1 0.0463 0.5111 -5.2984 37 1 2.3510 -2.9316 -4.0096 38 1 0.5981 -2.7893 -3.6730 39 1 0.5289 -2.2899 1.2718 40 1 2.8493 -0.6524 2.2877 41 1 1.1889 -0.8017 2.9442 42 1 1.6710 -2.9261 3.9782 43 1 3.2143 -2.0426 4.2198 44 1 3.2643 -4.4371 2.9814 45 1 4.2435 -3.0957 2.3122 46 1 1.6626 -4.2747 1.2932 47 1 2.9998 -3.5202 0.3805 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 REAL300009850861.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 22:47:56 Heat of formation + Delta-G solvation = -117.823681 kcal Electronic energy + Delta-G solvation = -29623.073403 eV Core-core repulsion = 25424.233705 eV Total energy + Delta-G solvation = -4198.839698 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 = 1.34 seconds Orbital eigenvalues (eV) -42.16040 -41.04994 -39.21720 -38.58115 -37.11292 -34.91446 -32.91560 -32.73763 -32.17050 -31.94670 -30.37737 -29.63805 -28.26653 -27.08324 -26.44577 -24.45018 -22.01563 -21.76702 -21.12763 -20.82474 -19.82173 -19.60874 -18.00896 -17.43868 -17.16609 -16.73580 -16.48198 -16.17798 -15.92254 -15.52378 -15.41975 -15.29596 -15.20131 -14.96351 -14.66555 -14.60005 -14.27824 -14.25053 -13.87272 -13.69808 -13.39514 -13.19087 -13.11865 -12.78351 -12.27288 -12.18094 -12.15598 -11.97555 -11.94846 -11.85501 -11.58266 -11.48205 -11.40544 -11.37380 -10.95618 -10.88156 -10.78360 -10.37548 -10.28190 -9.88675 -9.75491 -9.54648 -6.30204 -1.92754 1.50541 1.94302 2.74105 2.87613 3.00691 3.07623 3.29938 3.35537 3.50123 3.63027 3.66741 3.70910 3.74706 3.86120 4.01123 4.11793 4.16933 4.26433 4.27443 4.33507 4.47406 4.49842 4.50389 4.55752 4.62493 4.64042 4.65959 4.72740 4.80087 4.81681 4.85101 4.87928 4.92050 5.01173 5.03366 5.07355 5.15511 5.19368 5.20697 5.33652 5.37568 5.42120 5.44982 6.34143 6.62152 6.83159 7.05565 7.91901 8.30191 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.023026 B = 0.003416 C = 0.003247 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1215.711543 B = 8195.254663 C = 8621.432949 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.512 3.488 3 O -0.714 6.714 4 C -0.158 4.158 5 C 0.547 3.453 6 O -0.573 6.573 7 N -0.620 5.620 8 C 0.090 3.910 9 C -0.095 4.095 10 C -0.095 4.095 11 C -0.090 4.090 12 C -0.170 4.170 13 C 0.411 3.589 14 O -0.813 6.813 15 O -0.734 6.734 16 C -0.080 4.080 17 C 0.122 3.878 18 C -0.060 4.060 19 C -0.119 4.119 20 C -0.111 4.111 21 C -0.117 4.117 22 C -0.097 4.097 23 H 0.092 0.908 24 H 0.044 0.956 25 H 0.063 0.937 26 H 0.114 0.886 27 H 0.108 0.892 28 H 0.138 0.862 29 H 0.075 0.925 30 H 0.118 0.882 31 H 0.173 0.827 32 H 0.197 0.803 33 H 0.320 0.680 34 H 0.326 0.674 35 H 0.072 0.928 36 H 0.147 0.853 37 H 0.082 0.918 38 H 0.059 0.941 39 H 0.038 0.962 40 H 0.057 0.943 41 H 0.041 0.959 42 H 0.073 0.927 43 H 0.089 0.911 44 H 0.088 0.912 45 H 0.073 0.927 46 H 0.057 0.943 47 H 0.048 0.952 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.273 -0.628 -7.806 10.688 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 -0.646 6.646 2 C 0.349 3.651 3 O -0.631 6.631 4 C -0.181 4.181 5 C 0.337 3.663 6 O -0.454 6.454 7 N -0.354 5.354 8 C -0.032 4.032 9 C -0.133 4.133 10 C -0.096 4.096 11 C -0.128 4.128 12 C -0.188 4.188 13 C 0.372 3.628 14 O -0.644 6.644 15 O -0.566 6.566 16 C -0.117 4.117 17 C 0.000 4.000 18 C -0.079 4.079 19 C -0.157 4.157 20 C -0.148 4.148 21 C -0.154 4.154 22 C -0.135 4.135 23 H 0.111 0.889 24 H 0.062 0.938 25 H 0.082 0.918 26 H 0.133 0.867 27 H 0.127 0.873 28 H 0.156 0.844 29 H 0.094 0.906 30 H 0.136 0.864 31 H 0.191 0.809 32 H 0.214 0.786 33 H 0.153 0.847 34 H 0.160 0.840 35 H 0.091 0.909 36 H 0.165 0.835 37 H 0.100 0.900 38 H 0.077 0.923 39 H 0.057 0.943 40 H 0.076 0.924 41 H 0.060 0.940 42 H 0.092 0.908 43 H 0.107 0.893 44 H 0.106 0.894 45 H 0.092 0.908 46 H 0.076 0.924 47 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 6.947 0.245 -6.550 9.551 hybrid contribution -0.594 -1.546 -0.886 1.879 sum 6.353 -1.301 -7.436 9.867 Atomic orbital electron populations 1.90626 1.19883 1.90966 1.63095 1.18076 0.85569 0.86471 0.74957 1.90601 1.74099 1.35535 1.62904 1.22501 1.01930 0.99516 0.94200 1.20080 0.76875 0.85244 0.84097 1.90556 1.45632 1.22330 1.86842 1.48547 1.61886 1.19799 1.05130 1.22344 0.97703 0.83766 0.99435 1.22499 1.00246 1.00833 0.89687 1.21892 0.96408 0.95518 0.95757 1.22920 0.92660 1.04711 0.92480 1.24041 0.99782 1.03486 0.91479 1.32955 1.07792 0.60765 0.61242 1.93391 1.66638 1.47019 1.57400 1.93413 1.59881 1.51099 1.52217 1.23099 0.96276 1.00285 0.92028 1.22010 1.01129 0.95206 0.81628 1.21322 0.98933 0.95205 0.92425 1.22373 0.99875 0.98233 0.95172 1.22469 1.00437 0.95027 0.96871 1.22394 0.98506 1.00276 0.94206 1.22014 0.97918 0.95195 0.98389 0.88950 0.93761 0.91814 0.86734 0.87335 0.84427 0.90611 0.86424 0.80936 0.78576 0.84676 0.83974 0.90891 0.83505 0.90008 0.92289 0.94320 0.92419 0.93979 0.90849 0.89265 0.89360 0.90850 0.92382 0.93353 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 -0.73 -50.60 17.69 19.05 0.34 -50.26 16 2 C 0.51 31.48 4.42 71.24 0.31 31.80 16 3 O -0.71 -46.56 17.07 19.06 0.33 -46.24 16 4 C -0.16 -7.94 1.41 -12.29 -0.02 -7.96 16 5 C 0.55 26.05 6.49 87.66 0.57 26.62 16 6 O -0.57 -28.99 14.94 -3.05 -0.05 -29.04 16 7 N -0.62 -23.82 3.33 -812.58 -2.71 -26.53 16 8 C 0.09 3.03 6.05 86.80 0.52 3.55 16 9 C -0.10 -1.72 6.34 31.39 0.20 -1.52 16 10 C -0.10 -1.66 0.92 -52.17 -0.05 -1.71 16 11 C -0.09 -1.03 6.91 30.72 0.21 -0.81 16 12 C -0.17 -1.95 3.38 -10.11 -0.03 -1.98 16 13 C 0.41 3.07 9.38 71.98 0.67 3.74 16 14 O -0.81 -28.93 17.78 -127.47 -2.27 -31.20 16 15 O -0.73 -23.27 16.98 -127.47 -2.17 -25.44 16 16 C -0.08 -1.04 6.96 30.72 0.21 -0.83 16 17 C 0.12 3.48 6.18 86.40 0.53 4.01 16 18 C -0.06 -2.74 2.05 -10.07 -0.02 -2.76 16 19 C -0.12 -4.86 5.76 31.67 0.18 -4.68 16 20 C -0.11 -3.26 6.91 31.89 0.22 -3.04 16 21 C -0.12 -3.28 6.83 31.65 0.22 -3.07 16 22 C -0.10 -3.64 5.07 31.30 0.16 -3.48 16 23 H 0.09 4.39 8.10 -2.39 -0.02 4.38 16 24 H 0.04 1.92 5.99 -2.38 -0.01 1.90 16 25 H 0.06 2.14 8.14 -2.39 -0.02 2.12 16 26 H 0.11 1.46 7.99 -2.39 -0.02 1.44 16 27 H 0.11 1.46 8.14 -2.39 -0.02 1.44 16 28 H 0.14 0.55 7.90 -2.39 -0.02 0.53 16 29 H 0.08 1.20 8.12 -2.39 -0.02 1.18 16 30 H 0.12 2.05 8.14 -2.39 -0.02 2.03 16 31 H 0.17 0.22 8.14 -2.39 -0.02 0.20 16 32 H 0.20 -0.70 7.85 -2.38 -0.02 -0.72 16 33 H 0.32 10.69 8.90 -74.06 -0.66 10.03 16 34 H 0.33 9.89 8.90 -74.06 -0.66 9.23 16 35 H 0.07 1.49 8.13 -2.39 -0.02 1.47 16 36 H 0.15 0.65 8.01 -2.38 -0.02 0.63 16 37 H 0.08 2.14 8.14 -2.39 -0.02 2.12 16 38 H 0.06 1.89 8.00 -2.39 -0.02 1.87 16 39 H 0.04 2.04 8.07 -2.39 -0.02 2.02 16 40 H 0.06 2.44 7.84 -2.39 -0.02 2.42 16 41 H 0.04 1.85 8.14 -2.39 -0.02 1.83 16 42 H 0.07 2.02 8.14 -2.39 -0.02 2.01 16 43 H 0.09 2.16 8.14 -2.38 -0.02 2.14 16 44 H 0.09 2.02 8.14 -2.39 -0.02 2.00 16 45 H 0.07 1.90 8.14 -2.38 -0.02 1.88 16 46 H 0.06 2.18 8.14 -2.38 -0.02 2.16 16 47 H 0.05 1.85 6.91 -2.39 -0.02 1.84 16 Total: -1.00 -108.30 373.15 -4.38 -112.67 By element: Atomic # 1 Polarization: 59.91 SS G_CDS: -1.75 Total: 58.16 kcal Atomic # 6 Polarization: 33.97 SS G_CDS: 3.90 Total: 37.87 kcal Atomic # 7 Polarization: -23.82 SS G_CDS: -2.71 Total: -26.53 kcal Atomic # 8 Polarization: -178.36 SS G_CDS: -3.81 Total: -182.17 kcal Total: -108.30 -4.38 -112.67 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. REAL300009850861.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 -5.149 kcal (2) G-P(sol) polarization free energy of solvation -108.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -113.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.376 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.675 kcal (6) G-S(sol) free energy of system = (1) + (5) -117.824 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds