Wall clock time and date at job start Mon Jan 13 2020 22:20:26 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53004 * 1 3 3 C 1.52999 * 109.46699 * 2 1 4 4 C 1.50695 * 109.46918 * 240.00055 * 2 1 3 5 5 O 1.21923 * 120.00522 * 29.99696 * 4 2 1 6 6 O 1.21919 * 119.99859 * 209.99711 * 4 2 1 7 7 C 1.50703 * 109.47085 * 120.00093 * 2 1 3 8 8 C 1.38351 * 119.85024 * 180.02562 * 7 2 1 9 9 C 1.37961 * 120.14334 * 179.74416 * 8 7 2 10 10 C 1.39577 * 119.85250 * 0.25594 * 9 8 7 11 11 C 1.47847 * 120.14488 * 179.97438 * 10 9 8 12 12 O 1.21553 * 119.99984 * 41.70817 * 11 10 9 13 13 N 1.34781 * 119.99603 * 221.71504 * 11 10 9 14 14 C 1.46917 * 120.63257 * 5.56468 * 13 11 10 15 15 C 1.53625 * 108.54182 * 126.37134 * 14 13 11 16 16 C 1.53036 * 109.24296 * 54.86060 * 15 14 13 17 17 C 1.53001 * 109.46218 * 178.49306 * 16 15 14 18 Xx 1.56998 * 109.46635 * 295.06468 * 17 16 15 19 18 O 1.41998 * 120.00015 * 150.00130 * 18 17 16 20 19 O 1.41996 * 120.00363 * 329.99694 * 18 17 16 21 20 C 1.53042 * 109.53489 * 298.51137 * 16 15 14 22 21 C 1.46924 * 120.62515 * 185.85156 * 13 11 10 23 22 C 1.39583 * 119.71180 * 359.97438 * 10 9 8 24 23 C 1.37953 * 119.84839 * 0.02562 * 23 10 9 25 24 H 1.08996 * 109.47125 * 300.00119 * 1 2 3 26 25 H 1.08996 * 109.47264 * 59.99829 * 1 2 3 27 26 H 1.09001 * 109.47079 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.46739 * 180.02562 * 3 2 1 29 28 H 1.08996 * 109.47281 * 299.99544 * 3 2 1 30 29 H 1.09001 * 109.47456 * 60.00568 * 3 2 1 31 30 H 1.07994 * 119.93239 * 0.02562 * 8 7 2 32 31 H 1.07999 * 120.07451 * 180.23334 * 9 8 7 33 32 H 1.09004 * 109.59126 * 246.20558 * 14 13 11 34 33 H 1.09005 * 109.59023 * 6.63244 * 14 13 11 35 34 H 1.09001 * 109.63383 * 294.86370 * 15 14 13 36 35 H 1.09005 * 109.45776 * 174.74504 * 15 14 13 37 36 H 1.08994 * 109.45221 * 58.51900 * 16 15 14 38 37 H 1.08998 * 109.47278 * 55.06176 * 17 16 15 39 38 H 1.09004 * 109.46973 * 175.06580 * 17 16 15 40 39 H 0.96695 * 114.00160 * 179.97438 * 19 18 17 41 40 H 0.96703 * 114.00302 * 180.02562 * 20 18 17 42 41 H 1.09008 * 109.49861 * 301.41042 * 21 16 15 43 42 H 1.09002 * 109.52436 * 181.33704 * 21 16 15 44 43 H 1.08996 * 109.59051 * 353.36498 * 22 13 11 45 44 H 1.09000 * 109.58470 * 113.65449 * 22 13 11 46 45 H 1.07996 * 120.06898 * 179.97438 * 23 10 9 47 46 H 1.08002 * 119.92767 * 180.02562 * 24 23 10 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 2.0323 -0.7104 -1.2304 5 8 1.3734 -0.6930 -2.2561 6 8 3.0976 -1.3025 -1.2003 7 6 2.0324 -0.7104 1.2305 8 6 3.3933 -0.8346 1.4466 9 6 3.8598 -1.4792 2.5737 10 6 2.9555 -2.0113 3.4941 11 6 3.4483 -2.7038 4.7038 12 8 4.3894 -2.2484 5.3239 13 7 2.8541 -3.8401 5.1189 14 6 1.7969 -4.4687 4.3154 15 6 2.1789 -5.9359 4.0672 16 6 2.4401 -6.6230 5.4094 17 6 2.7844 -8.0945 5.1703 18 8 1.7247 -9.9357 3.6880 19 8 0.2274 -8.3919 4.8811 20 6 3.6089 -5.9345 6.1179 21 6 3.2471 -4.4703 6.3866 22 6 1.5838 -1.8867 3.2676 23 6 1.1306 -1.2398 2.1365 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 3.1300 1.4425 -0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.6767 1.9564 0.8900 30 1 4.0919 -0.4221 0.7339 31 1 4.9223 -1.5722 2.7432 32 1 0.8507 -4.4208 4.8546 33 1 1.7035 -3.9478 3.3624 34 1 3.0788 -5.9813 3.4539 35 1 1.3620 -6.4417 3.5524 36 1 1.5477 -6.5553 6.0316 37 1 3.6228 -8.1635 4.4772 38 1 3.0558 -8.5625 6.1166 39 1 0.9004 -10.3235 3.3637 40 1 -0.4739 -8.9067 4.4587 41 1 4.4955 -5.9800 5.4854 42 1 3.8102 -6.4389 7.0630 43 1 4.1110 -3.9506 6.8007 44 1 2.4177 -4.4203 7.0921 45 1 0.8790 -2.2966 3.9758 46 1 0.0696 -1.1423 1.9602 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850781.mol2 47 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 22:20:26 Heat of formation + Delta-G solvation = -58.085596 kcal Electronic energy + Delta-G solvation = -29926.875615 eV Core-core repulsion = 25629.711693 eV Total energy + Delta-G solvation = -4297.163922 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.181 amu Computer time = 1.43 seconds Orbital eigenvalues (eV) -40.76384 -39.22978 -38.09878 -36.94352 -34.54877 -33.83081 -32.39280 -31.88558 -31.71395 -31.22678 -30.56745 -29.63826 -28.33761 -26.58465 -24.53693 -24.01595 -23.00057 -21.99474 -21.42397 -20.74033 -19.49735 -17.50834 -17.42827 -16.47653 -15.76988 -15.53758 -15.30715 -14.94501 -14.75604 -14.57979 -14.48061 -14.24238 -14.04217 -13.81282 -13.71965 -13.62177 -13.25291 -13.12865 -12.97811 -12.79812 -12.62570 -12.18221 -12.03197 -11.82676 -11.74403 -11.49983 -11.44785 -11.35006 -11.26347 -11.14570 -10.84574 -10.24831 -9.99426 -9.95642 -9.88113 -9.75896 -9.02330 -8.84788 -8.50083 -8.32484 -7.58353 -7.53357 -6.94650 -5.22304 -1.62667 1.35627 1.87034 2.65679 2.85844 3.24264 3.54705 3.71080 3.89808 4.16400 4.24315 4.34949 4.49322 4.64559 4.72890 4.83745 4.92739 5.14009 5.19287 5.24699 5.28431 5.30868 5.32466 5.45382 5.59217 5.65290 5.75314 5.81988 5.90561 5.98625 6.05156 6.19302 6.21147 6.30934 6.38781 6.49015 6.55553 6.57014 6.67707 6.77896 6.89395 7.04188 7.07867 7.18663 7.36220 7.44502 7.60542 7.78166 8.05368 10.50626 10.90277 Molecular weight = 321.18amu Principal moments of inertia in cm(-1) A = 0.013807 B = 0.003536 C = 0.003096 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2027.532433 B = 7916.918237 C = 9042.504599 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.113 4.113 3 C -0.116 4.116 4 C 0.508 3.492 5 O -0.689 6.689 6 O -0.686 6.686 7 C -0.004 4.004 8 C -0.083 4.083 9 C -0.072 4.072 10 C -0.161 4.161 11 C 0.575 3.425 12 O -0.541 6.541 13 N -0.617 5.617 14 C 0.099 3.901 15 C -0.135 4.135 16 C -0.148 4.148 17 C 0.383 3.617 18 O -0.726 6.726 19 O -0.715 6.715 20 C -0.114 4.114 21 C 0.119 3.881 22 C -0.099 4.099 23 C -0.138 4.138 24 H 0.039 0.961 25 H 0.062 0.938 26 H 0.049 0.951 27 H 0.053 0.947 28 H 0.056 0.944 29 H 0.044 0.956 30 H 0.136 0.864 31 H 0.122 0.878 32 H 0.075 0.925 33 H 0.110 0.890 34 H 0.077 0.923 35 H 0.101 0.899 36 H 0.127 0.873 37 H 0.139 0.861 38 H 0.137 0.863 39 H 0.328 0.672 40 H 0.328 0.672 41 H 0.086 0.914 42 H 0.092 0.908 43 H 0.107 0.893 44 H 0.075 0.925 45 H 0.120 0.880 46 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.400 -7.280 20.951 22.224 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 -0.175 4.175 2 C -0.116 4.116 3 C -0.174 4.174 4 C 0.342 3.658 5 O -0.605 6.605 6 O -0.601 6.601 7 C -0.005 4.005 8 C -0.101 4.101 9 C -0.090 4.090 10 C -0.164 4.164 11 C 0.366 3.634 12 O -0.418 6.418 13 N -0.351 5.351 14 C -0.024 4.024 15 C -0.173 4.173 16 C -0.166 4.166 17 C 0.339 3.661 18 O -0.557 6.557 19 O -0.545 6.545 20 C -0.153 4.153 21 C -0.003 4.003 22 C -0.117 4.117 23 C -0.156 4.156 24 H 0.058 0.942 25 H 0.081 0.919 26 H 0.068 0.932 27 H 0.072 0.928 28 H 0.075 0.925 29 H 0.063 0.937 30 H 0.154 0.846 31 H 0.140 0.860 32 H 0.093 0.907 33 H 0.128 0.872 34 H 0.095 0.905 35 H 0.120 0.880 36 H 0.144 0.856 37 H 0.157 0.843 38 H 0.155 0.845 39 H 0.163 0.837 40 H 0.162 0.838 41 H 0.105 0.895 42 H 0.111 0.889 43 H 0.125 0.875 44 H 0.093 0.907 45 H 0.138 0.862 46 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 3.267 -6.499 21.541 22.736 hybrid contribution -1.674 -0.931 -0.446 1.967 sum 1.593 -7.430 21.095 22.421 Atomic orbital electron populations 1.21605 0.94501 1.01064 1.00366 1.21062 0.96313 0.96816 0.97378 1.21543 1.00794 0.94344 1.00671 1.17877 0.84123 0.79133 0.84673 1.90635 1.64611 1.70641 1.34569 1.90621 1.29083 1.52829 1.87585 1.20085 0.93282 0.93697 0.93399 1.21131 0.95957 0.97794 0.95230 1.21074 0.98853 0.96029 0.93093 1.19513 0.94427 1.05805 0.96648 1.18586 0.81284 0.79450 0.84114 1.90737 1.27828 1.65949 1.57293 1.48056 1.39366 1.25371 1.22275 1.22208 0.89769 0.92567 0.97811 1.22185 1.04567 0.95841 0.94679 1.22489 1.02555 0.89794 1.01738 1.31866 0.55318 0.84180 0.94692 1.93419 1.26158 1.60787 1.75295 1.93413 1.31280 1.56861 1.72966 1.22063 0.95670 0.96430 1.01112 1.21478 1.02483 0.90273 0.86095 1.21102 0.93627 0.99387 0.97614 1.21144 1.00187 0.99882 0.94365 0.94197 0.91927 0.93221 0.92819 0.92491 0.93682 0.84640 0.85992 0.90711 0.87163 0.90452 0.88018 0.85556 0.84299 0.84548 0.83750 0.83803 0.89524 0.88926 0.87512 0.90667 0.86173 0.85417 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 C -0.12 -2.47 6.73 37.16 0.25 -2.22 16 2 C -0.11 -2.68 0.82 -156.81 -0.13 -2.81 16 3 C -0.12 -2.41 8.27 37.16 0.31 -2.11 16 4 C 0.51 15.82 6.80 36.00 0.24 16.06 16 5 O -0.69 -23.76 17.07 -20.23 -0.35 -24.11 16 6 O -0.69 -22.94 15.44 -20.23 -0.31 -23.25 16 7 C 0.00 -0.09 4.67 -104.53 -0.49 -0.58 16 8 C -0.08 -1.75 7.91 -39.64 -0.31 -2.06 16 9 C -0.07 -1.30 9.66 -39.18 -0.38 -1.68 16 10 C -0.16 -2.60 5.08 -104.96 -0.53 -3.13 16 11 C 0.57 8.28 7.31 -12.33 -0.09 8.19 16 12 O -0.54 -9.17 16.37 5.32 0.09 -9.08 16 13 N -0.62 -6.26 2.97 -173.62 -0.51 -6.78 16 14 C 0.10 0.93 4.96 -3.49 -0.02 0.91 16 15 C -0.13 -1.08 5.38 -26.39 -0.14 -1.22 16 16 C -0.15 -0.69 1.95 -90.58 -0.18 -0.87 16 17 C 0.38 1.58 8.82 37.16 0.33 1.91 16 18 O -0.73 -11.80 17.78 -57.73 -1.03 -12.82 16 19 O -0.72 -10.49 16.37 -57.73 -0.94 -11.44 16 20 C -0.11 -0.35 5.36 -26.61 -0.14 -0.49 16 21 C 0.12 0.78 6.44 -3.71 -0.02 0.76 16 22 C -0.10 -1.50 7.40 -39.18 -0.29 -1.79 16 23 C -0.14 -2.45 8.96 -39.64 -0.36 -2.80 16 24 H 0.04 0.68 7.52 -51.93 -0.39 0.29 16 25 H 0.06 1.36 7.85 -51.93 -0.41 0.96 16 26 H 0.05 1.04 7.49 -51.93 -0.39 0.65 16 27 H 0.05 1.11 7.37 -51.93 -0.38 0.73 16 28 H 0.06 1.18 8.14 -51.93 -0.42 0.76 16 29 H 0.04 0.79 8.14 -51.93 -0.42 0.37 16 30 H 0.14 3.06 6.75 -52.49 -0.35 2.70 16 31 H 0.12 2.06 8.06 -52.49 -0.42 1.64 16 32 H 0.07 0.62 8.13 -51.93 -0.42 0.19 16 33 H 0.11 1.29 4.80 -51.93 -0.25 1.04 16 34 H 0.08 0.63 8.14 -51.93 -0.42 0.21 16 35 H 0.10 1.04 7.71 -51.93 -0.40 0.64 16 36 H 0.13 0.71 7.73 -51.93 -0.40 0.31 16 37 H 0.14 0.25 8.14 -51.93 -0.42 -0.17 16 38 H 0.14 -0.05 8.14 -51.93 -0.42 -0.47 16 39 H 0.33 4.78 8.90 45.56 0.41 5.19 16 40 H 0.33 4.49 8.90 45.56 0.41 4.89 16 41 H 0.09 0.27 8.14 -51.92 -0.42 -0.15 16 42 H 0.09 -0.01 8.14 -51.93 -0.42 -0.43 16 43 H 0.11 0.83 7.00 -51.93 -0.36 0.47 16 44 H 0.08 0.39 8.14 -51.93 -0.42 -0.03 16 45 H 0.12 1.45 6.72 -52.49 -0.35 1.09 16 46 H 0.13 2.06 5.87 -52.49 -0.31 1.75 16 LS Contribution 368.45 15.07 5.55 5.55 Total: -1.00 -46.39 368.45 -6.87 -53.27 By element: Atomic # 1 Polarization: 30.01 SS G_CDS: -7.42 Total: 22.60 kcal Atomic # 6 Polarization: 8.01 SS G_CDS: -1.95 Total: 6.06 kcal Atomic # 7 Polarization: -6.26 SS G_CDS: -0.51 Total: -6.78 kcal Atomic # 8 Polarization: -78.16 SS G_CDS: -2.54 Total: -80.70 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -46.39 -6.87 -53.27 kcal The number of atoms in the molecule is 46 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. REAL300009850781.mol2 47 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 -4.820 kcal (2) G-P(sol) polarization free energy of solvation -46.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -51.214 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.871 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.266 kcal (6) G-S(sol) free energy of system = (1) + (5) -58.086 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds