Wall clock time and date at job start Mon Jan 13 2020 19:06:51 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 C 2 2 C 1.52996 * 1 3 3 C 1.53001 * 109.46967 * 2 1 4 4 C 1.52995 * 109.47639 * 120.00264 * 2 1 3 5 5 C 1.53003 * 109.47377 * 175.55547 * 4 2 1 6 6 C 1.53001 * 109.46946 * 176.46157 * 5 4 2 7 7 C 1.50700 * 109.47156 * 292.51581 * 6 5 4 8 8 O 1.21924 * 119.99969 * 353.96024 * 7 6 5 9 9 O 1.21921 * 119.99928 * 173.96542 * 7 6 5 10 10 C 1.50701 * 109.47119 * 296.45924 * 5 4 2 11 11 O 1.21286 * 119.99897 * 330.37901 * 10 5 4 12 12 N 1.34774 * 120.00106 * 150.36949 * 10 5 4 13 13 C 1.46494 * 120.00039 * 184.57294 * 12 10 5 14 14 C 1.50701 * 109.47093 * 180.02562 * 13 12 10 15 15 C 1.38212 * 120.00069 * 270.27392 * 14 13 12 16 16 C 1.38256 * 119.99698 * 179.97438 * 15 14 13 17 17 C 1.38217 * 120.00620 * 359.97438 * 16 15 14 18 18 C 1.38256 * 119.99432 * 359.97438 * 17 16 15 19 Xx 1.81006 * 119.99822 * 179.97438 * 18 17 16 20 19 F 9.24218 * 146.58010 * 314.50503 * 5 1 2 21 20 F 1.60995 * 89.99890 * 315.00449 * 19 18 17 22 21 F 1.61000 * 89.99573 * 135.00207 * 19 18 17 23 22 F 1.61007 * 89.99754 * 45.00188 * 19 18 17 24 23 F 1.60995 * 89.99943 * 225.00219 * 19 18 17 25 24 C 1.38210 * 120.00297 * 359.81812 * 18 17 16 26 25 H 1.08994 * 109.47682 * 59.99726 * 1 2 3 27 26 H 1.08995 * 109.47026 * 180.02562 * 1 2 3 28 27 H 1.09010 * 109.46885 * 299.99689 * 1 2 3 29 28 H 1.09002 * 109.47098 * 240.00545 * 2 1 3 30 29 H 1.08996 * 109.47416 * 301.19557 * 3 2 1 31 30 H 1.08997 * 109.47289 * 61.19950 * 3 2 1 32 31 H 1.09007 * 109.47295 * 181.19843 * 3 2 1 33 32 H 1.09001 * 109.47423 * 295.55692 * 4 2 1 34 33 H 1.09004 * 109.47153 * 55.55500 * 4 2 1 35 34 H 1.08993 * 109.46793 * 56.46092 * 5 4 2 36 35 H 1.09002 * 109.47281 * 52.51585 * 6 5 4 37 36 H 1.09002 * 109.46995 * 172.51376 * 6 5 4 38 37 H 0.97005 * 119.99658 * 4.57041 * 12 10 5 39 38 H 1.08999 * 109.47238 * 300.00145 * 13 12 10 40 39 H 1.08996 * 109.47176 * 60.00600 * 13 12 10 41 40 H 1.07995 * 120.00274 * 359.97438 * 15 14 13 42 41 H 1.08005 * 119.99786 * 179.97438 * 16 15 14 43 42 H 1.07991 * 120.00461 * 179.97438 * 17 16 15 44 43 H 1.07996 * 120.00312 * 179.97438 * 25 18 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7213 1.2491 5 6 3.5660 -0.8188 1.1944 6 6 4.0825 -1.4607 2.4836 7 6 3.8372 -0.5288 3.6422 8 8 3.4009 0.5919 3.4413 9 8 4.0750 -0.8954 4.7804 10 6 3.9734 -1.6631 0.0146 11 8 3.2423 -2.5467 -0.3801 12 7 5.1501 -1.4363 -0.6022 13 6 5.5016 -2.1888 -1.8090 14 6 6.8580 -1.7498 -2.2974 15 6 6.9644 -0.7022 -3.1927 16 6 8.2088 -0.2992 -3.6403 17 6 9.3466 -0.9434 -3.1922 18 6 9.2402 -1.9907 -2.2958 19 9 12.0557 -3.5849 -1.1911 20 9 11.2973 -2.8799 -3.2155 21 9 10.1628 -2.7898 -0.2034 22 9 11.4471 -1.4114 -1.4821 23 9 10.0130 -4.2583 -1.9369 24 6 7.9965 -2.3908 -1.8450 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6592 1.9625 -0.8790 30 1 1.6943 1.9501 0.9005 31 1 3.1298 1.4427 -0.0215 32 1 1.7433 -0.1636 2.1374 33 1 1.6132 -1.7234 1.2898 34 1 3.9903 0.1798 1.0904 35 1 3.5589 -2.4010 2.6564 36 1 5.1517 -1.6519 2.3912 37 1 5.7643 -0.7748 -0.2469 38 1 5.5259 -3.2539 -1.5788 39 1 4.7580 -2.0012 -2.5835 40 1 6.0755 -0.1985 -3.5425 41 1 8.2920 0.5192 -4.3402 42 1 10.3186 -0.6289 -3.5422 43 1 7.9134 -3.2091 -1.1451 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721132.mol2 44 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 19:06:51 Heat of formation + Delta-G solvation = 171.343089 kcal Electronic energy + Delta-G solvation = -34805.291734 eV Core-core repulsion = 29050.967633 eV Total energy + Delta-G solvation = -5754.324100 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 45.48 seconds Orbital eigenvalues (eV) -44.38088 -44.24053 -44.17996 -44.08645 -43.52841 -41.58391 -40.91160 -39.51926 -37.40597 -36.15169 -34.89274 -33.82641 -32.80307 -32.37342 -28.21973 -27.86623 -27.83994 -24.60831 -23.96478 -22.57691 -21.61157 -20.65066 -19.95026 -18.43460 -18.12404 -17.30794 -17.20438 -16.52007 -16.25512 -16.13661 -15.70089 -15.67167 -15.31471 -15.23125 -15.22287 -14.97797 -14.85962 -14.77886 -14.70726 -14.50784 -14.20731 -14.16156 -14.13517 -14.06470 -14.01629 -13.90002 -13.69925 -13.61411 -13.60725 -13.46836 -13.28996 -13.00594 -12.79156 -12.64816 -12.48366 -12.29731 -12.28194 -11.92700 -11.50461 -11.40386 -11.37743 -11.28789 -11.09130 -10.76582 -10.59039 -10.26212 -10.19675 -10.15832 -9.51728 -5.25332 -4.79431 -3.09301 -0.70551 -0.54222 1.57130 1.77557 2.32940 2.66316 2.91919 3.04630 3.33049 3.45658 3.64144 3.70992 3.79736 3.88121 4.00288 4.13870 4.26231 4.31576 4.36082 4.37530 4.47409 4.59092 4.65663 4.67595 4.75390 4.82186 4.84622 4.89091 4.93427 4.94328 5.05434 5.12711 5.14577 5.21683 5.29253 5.32142 5.38192 5.54104 5.66708 6.40702 7.16931 8.04925 8.36721 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.012387 B = 0.002787 C = 0.002504 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2259.872570 B =10043.313347 C =11180.069760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C -0.087 4.087 3 C -0.140 4.140 4 C -0.095 4.095 5 C -0.076 4.076 6 C -0.159 4.159 7 C 0.475 3.525 8 O -0.706 6.706 9 O -0.754 6.754 10 C 0.536 3.464 11 O -0.561 6.561 12 N -0.722 5.722 13 C 0.157 3.843 14 C -0.042 4.042 15 C -0.056 4.056 16 C -0.027 4.027 17 C -0.101 4.101 18 C 0.320 3.680 19 F -0.220 7.220 20 F -0.153 7.153 21 F -0.169 7.169 22 F -0.154 7.154 23 F -0.168 7.168 24 C -0.110 4.110 25 H 0.076 0.924 26 H 0.049 0.951 27 H 0.042 0.958 28 H 0.075 0.925 29 H 0.076 0.924 30 H 0.034 0.966 31 H 0.055 0.945 32 H 0.049 0.951 33 H 0.048 0.952 34 H 0.100 0.900 35 H 0.060 0.940 36 H 0.078 0.922 37 H 0.414 0.586 38 H 0.078 0.922 39 H 0.124 0.876 40 H 0.212 0.788 41 H 0.234 0.766 42 H 0.189 0.811 43 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.846 4.450 -29.610 30.189 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 C -0.199 4.199 2 C -0.105 4.105 3 C -0.197 4.197 4 C -0.133 4.133 5 C -0.097 4.097 6 C -0.199 4.199 7 C 0.314 3.686 8 O -0.623 6.623 9 O -0.674 6.674 10 C 0.323 3.677 11 O -0.440 6.440 12 N -0.376 5.376 13 C 0.035 3.965 14 C -0.043 4.043 15 C -0.074 4.074 16 C -0.044 4.044 17 C -0.118 4.118 18 C 0.316 3.684 19 F -0.220 7.220 20 F -0.152 7.152 21 F -0.167 7.167 22 F -0.153 7.153 23 F -0.167 7.167 24 C -0.128 4.128 25 H 0.095 0.905 26 H 0.069 0.931 27 H 0.062 0.938 28 H 0.093 0.907 29 H 0.095 0.905 30 H 0.053 0.947 31 H 0.074 0.926 32 H 0.068 0.932 33 H 0.066 0.934 34 H 0.118 0.882 35 H 0.078 0.922 36 H 0.097 0.903 37 H 0.250 0.750 38 H 0.096 0.904 39 H 0.141 0.859 40 H 0.228 0.772 41 H 0.250 0.750 42 H 0.206 0.794 43 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges 3.209 4.084 -29.619 30.070 hybrid contribution 1.929 -1.240 1.703 2.857 sum 5.138 2.844 -27.916 28.526 Atomic orbital electron populations 1.21787 0.94610 1.01545 1.01999 1.21055 0.96487 0.96364 0.96597 1.21818 1.01081 0.95338 1.01450 1.21468 0.92726 0.99894 0.99242 1.20969 0.98427 0.99439 0.90892 1.22225 1.01429 1.00082 0.96179 1.19006 0.76623 0.85882 0.87104 1.90555 1.56268 1.26198 1.89281 1.90606 1.65250 1.82469 1.29107 1.20521 0.80869 0.83099 0.83170 1.90646 1.53675 1.33135 1.66500 1.45994 1.19572 1.43236 1.28754 1.20452 0.90936 0.97057 0.88009 1.19961 0.89893 0.96338 0.98116 1.22360 1.01477 0.92026 0.91497 1.22183 0.85361 0.98499 0.98325 1.22403 1.04930 0.90629 0.93887 1.27711 0.52118 0.89357 0.99240 2.00000 1.77477 1.70145 1.74360 1.99917 1.90297 1.77499 1.47443 1.99923 1.59677 1.92138 1.65004 1.99917 1.88197 1.41626 1.85524 1.99922 1.56026 1.66762 1.93998 1.21768 0.85330 1.03615 1.02065 0.90520 0.93146 0.93835 0.90658 0.90492 0.94699 0.92638 0.93247 0.93366 0.88244 0.92162 0.90331 0.74980 0.90375 0.85863 0.77153 0.74981 0.79385 0.81905 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 747. 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 C -0.14 -3.66 9.19 71.98 0.66 -3.00 16 2 C -0.09 -2.50 2.77 -10.80 -0.03 -2.53 16 3 C -0.14 -3.70 8.91 71.98 0.64 -3.06 16 4 C -0.10 -3.69 3.67 30.59 0.11 -3.58 16 5 C -0.08 -2.83 1.67 -11.54 -0.02 -2.84 16 6 C -0.16 -7.56 5.22 29.85 0.16 -7.40 16 7 C 0.47 30.13 7.63 71.24 0.54 30.68 16 8 O -0.71 -46.41 15.27 19.04 0.29 -46.12 16 9 O -0.75 -55.06 18.00 19.05 0.34 -54.71 16 10 C 0.54 15.44 5.93 87.66 0.52 15.96 16 11 O -0.56 -18.85 15.56 -3.05 -0.05 -18.89 16 12 N -0.72 -12.73 5.55 -466.80 -2.59 -15.32 16 13 C 0.16 1.57 5.80 85.63 0.50 2.07 16 14 C -0.04 -0.20 5.25 -19.86 -0.10 -0.31 16 15 C -0.06 0.21 9.70 22.27 0.22 0.43 16 16 C -0.03 0.14 10.05 22.27 0.22 0.37 16 17 C -0.10 -0.45 8.62 22.27 0.19 -0.25 16 18 C 0.32 4.74 4.82 22.27 0.11 4.85 16 19 F -0.22 -9.08 16.65 44.97 0.75 -8.33 16 20 F -0.15 -4.36 15.30 44.97 0.69 -3.67 16 21 F -0.17 -5.83 15.31 44.97 0.69 -5.14 16 22 F -0.15 -4.61 15.31 44.97 0.69 -3.93 16 23 F -0.17 -5.45 15.32 44.97 0.69 -4.76 16 24 C -0.11 -1.31 8.28 22.27 0.18 -1.13 16 25 H 0.08 1.53 8.14 -2.39 -0.02 1.51 16 26 H 0.05 1.30 8.14 -2.39 -0.02 1.28 16 27 H 0.04 1.20 8.14 -2.38 -0.02 1.19 16 28 H 0.08 1.99 6.81 -2.39 -0.02 1.97 16 29 H 0.08 1.51 8.14 -2.39 -0.02 1.49 16 30 H 0.03 1.11 8.14 -2.39 -0.02 1.09 16 31 H 0.05 1.42 6.53 -2.38 -0.02 1.40 16 32 H 0.05 2.34 6.34 -2.39 -0.02 2.33 16 33 H 0.05 1.93 7.73 -2.38 -0.02 1.91 16 34 H 0.10 3.62 6.04 -2.39 -0.01 3.61 16 35 H 0.06 2.90 8.13 -2.39 -0.02 2.88 16 36 H 0.08 3.38 8.13 -2.39 -0.02 3.36 16 37 H 0.41 6.11 8.47 -92.70 -0.78 5.32 16 38 H 0.08 1.04 8.09 -2.39 -0.02 1.02 16 39 H 0.12 0.71 8.09 -2.39 -0.02 0.69 16 40 H 0.21 -2.24 8.06 -2.91 -0.02 -2.27 16 41 H 0.23 -3.42 8.06 -2.91 -0.02 -3.44 16 42 H 0.19 0.61 7.40 -2.92 -0.02 0.58 16 43 H 0.16 2.60 7.40 -2.91 -0.02 2.58 16 Total: -1.00 -106.41 375.77 4.27 -102.14 By element: Atomic # 1 Polarization: 29.62 SS G_CDS: -1.13 Total: 28.49 kcal Atomic # 6 Polarization: 26.33 SS G_CDS: 3.90 Total: 30.23 kcal Atomic # 7 Polarization: -12.73 SS G_CDS: -2.59 Total: -15.32 kcal Atomic # 8 Polarization: -120.31 SS G_CDS: 0.59 Total: -119.72 kcal Atomic # 9 Polarization: -29.32 SS G_CDS: 3.50 Total: -25.82 kcal Total: -106.41 4.27 -102.14 kcal The number of atoms in the molecule is 43 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. REAL300000721132.mol2 44 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 273.481 kcal (2) G-P(sol) polarization free energy of solvation -106.411 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.070 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.273 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.138 kcal (6) G-S(sol) free energy of system = (1) + (5) 171.343 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.48 seconds