Wall clock time and date at job start Mon Jan 13 2020 22:20:25 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 1.53004 * 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=WATER 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 22:20:25 Heat of formation + Delta-G solvation = -102.339818 kcal Electronic energy + Delta-G solvation = -29928.794622 eV Core-core repulsion = 25629.711693 eV Total energy + Delta-G solvation = -4299.082929 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 = 1.33 seconds Orbital eigenvalues (eV) -41.81286 -40.79612 -39.27906 -38.66014 -35.83715 -35.19261 -34.88627 -32.79565 -32.53347 -32.17707 -31.92580 -30.92912 -29.08465 -28.23589 -25.63979 -24.75782 -24.14999 -23.35946 -22.76095 -21.71750 -20.43605 -19.42915 -18.54404 -17.59976 -17.11940 -16.63550 -16.27915 -16.10253 -15.91892 -15.69832 -15.57867 -15.45063 -15.27303 -15.19672 -15.02540 -14.69999 -14.58356 -14.46868 -14.39861 -13.73591 -13.61544 -13.49057 -13.32765 -13.27587 -13.08791 -12.81352 -12.52233 -12.40064 -12.32432 -11.94952 -11.86409 -11.84116 -11.62528 -10.98416 -10.93818 -10.81042 -10.32563 -10.20002 -10.01373 -9.91951 -9.80985 -9.71283 -9.18330 -6.31154 -1.94490 -0.02797 0.45014 1.60371 1.86813 2.69081 2.79283 3.10453 3.20057 3.30486 3.45833 3.57765 3.74704 3.79815 3.87018 3.91754 3.96977 4.09289 4.10321 4.19969 4.28433 4.32300 4.35234 4.50202 4.53669 4.55099 4.62600 4.72072 4.73185 4.80208 4.81809 4.84822 4.86830 4.92862 4.99489 5.02783 5.10916 5.14022 5.14707 5.28172 5.36314 5.46602 5.50252 5.81898 5.95063 6.16124 6.60343 6.79941 6.99430 8.06031 8.39758 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 -0.113 4.113 2 C -0.104 4.104 3 C -0.114 4.114 4 C 0.483 3.517 5 O -0.736 6.736 6 O -0.723 6.723 7 C -0.036 4.036 8 C -0.105 4.105 9 C -0.079 4.079 10 C -0.154 4.154 11 C 0.574 3.426 12 O -0.570 6.570 13 N -0.603 5.603 14 C 0.097 3.903 15 C -0.136 4.136 16 C -0.141 4.141 17 C 0.401 3.599 18 O -0.804 6.804 19 O -0.739 6.739 20 C -0.101 4.101 21 C 0.108 3.892 22 C -0.078 4.078 23 C -0.135 4.135 24 H 0.088 0.912 25 H 0.046 0.954 26 H 0.044 0.956 27 H 0.041 0.959 28 H 0.049 0.951 29 H 0.086 0.914 30 H 0.103 0.897 31 H 0.126 0.874 32 H 0.096 0.904 33 H 0.086 0.914 34 H 0.074 0.926 35 H 0.077 0.923 36 H 0.130 0.870 37 H 0.167 0.833 38 H 0.200 0.800 39 H 0.322 0.678 40 H 0.328 0.672 41 H 0.092 0.908 42 H 0.144 0.856 43 H 0.098 0.902 44 H 0.099 0.901 45 H 0.161 0.839 46 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.086 -7.931 26.058 27.260 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 -0.170 4.170 2 C -0.106 4.106 3 C -0.171 4.171 4 C 0.322 3.678 5 O -0.655 6.655 6 O -0.640 6.640 7 C -0.037 4.037 8 C -0.123 4.123 9 C -0.098 4.098 10 C -0.157 4.157 11 C 0.364 3.636 12 O -0.450 6.450 13 N -0.335 5.335 14 C -0.025 4.025 15 C -0.175 4.175 16 C -0.159 4.159 17 C 0.362 3.638 18 O -0.636 6.636 19 O -0.571 6.571 20 C -0.138 4.138 21 C -0.013 4.013 22 C -0.096 4.096 23 C -0.152 4.152 24 H 0.107 0.893 25 H 0.065 0.935 26 H 0.063 0.937 27 H 0.061 0.939 28 H 0.068 0.932 29 H 0.105 0.895 30 H 0.121 0.879 31 H 0.144 0.856 32 H 0.114 0.886 33 H 0.104 0.896 34 H 0.093 0.907 35 H 0.096 0.904 36 H 0.148 0.852 37 H 0.184 0.816 38 H 0.217 0.783 39 H 0.155 0.845 40 H 0.162 0.838 41 H 0.110 0.890 42 H 0.162 0.838 43 H 0.117 0.883 44 H 0.117 0.883 45 H 0.179 0.821 46 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 2.975 -7.154 26.682 27.784 hybrid contribution -1.411 -0.589 -1.835 2.388 sum 1.564 -7.742 24.847 26.072 Atomic orbital electron populations 1.21591 0.92180 1.01298 1.01940 1.20621 0.98159 0.97416 0.94432 1.21553 1.00198 0.93039 1.02310 1.18934 0.83295 0.78839 0.86720 1.90572 1.65247 1.71930 1.37702 1.90565 1.30510 1.54176 1.88770 1.19994 0.93880 0.95942 0.93869 1.20939 0.95788 0.99559 0.96017 1.21103 0.99690 0.96124 0.92854 1.19830 0.94697 1.04477 0.96715 1.18258 0.81354 0.80594 0.83400 1.90735 1.29064 1.67131 1.58062 1.48060 1.38416 1.23841 1.23210 1.22229 0.90438 0.92914 0.96902 1.22117 1.03565 0.95136 0.96649 1.22540 1.03778 0.89719 0.99843 1.32797 0.49965 0.83480 0.97532 1.93371 1.27331 1.64918 1.77936 1.93348 1.33441 1.57349 1.72976 1.22059 0.94201 0.94109 1.03471 1.21858 1.03196 0.91789 0.84407 1.21460 0.93818 0.97284 0.97088 1.21359 1.00654 0.99025 0.94205 0.89331 0.93505 0.93711 0.93938 0.93168 0.89532 0.87854 0.85558 0.88610 0.89625 0.90738 0.90439 0.85199 0.81566 0.78305 0.84529 0.83845 0.88970 0.83766 0.88332 0.88260 0.82132 0.83230 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.11 -4.58 6.73 71.98 0.48 -4.09 16 2 C -0.10 -4.97 0.82 -53.67 -0.04 -5.02 16 3 C -0.11 -4.72 8.27 71.98 0.60 -4.13 16 4 C 0.48 31.35 6.80 71.23 0.48 31.83 16 5 O -0.74 -52.88 17.07 19.05 0.33 -52.56 16 6 O -0.72 -50.84 15.44 19.06 0.29 -50.55 16 7 C -0.04 -1.55 4.67 -19.81 -0.09 -1.64 16 8 C -0.10 -4.54 7.91 22.23 0.18 -4.36 16 9 C -0.08 -2.88 9.66 22.53 0.22 -2.66 16 10 C -0.15 -4.69 5.08 -20.09 -0.10 -4.79 16 11 C 0.57 14.94 7.31 86.79 0.63 15.57 16 12 O -0.57 -18.04 16.37 -3.88 -0.06 -18.10 16 13 N -0.60 -9.81 2.97 -821.48 -2.44 -12.25 16 14 C 0.10 1.48 4.96 86.51 0.43 1.91 16 15 C -0.14 -1.78 5.38 30.82 0.17 -1.61 16 16 C -0.14 -0.56 1.95 -10.77 -0.02 -0.58 16 17 C 0.40 1.17 8.82 71.98 0.63 1.80 16 18 O -0.80 -26.98 17.78 -127.47 -2.27 -29.25 16 19 O -0.74 -20.84 16.37 -127.47 -2.09 -22.92 16 20 C -0.10 0.06 5.36 30.67 0.16 0.23 16 21 C 0.11 0.83 6.44 86.36 0.56 1.39 16 22 C -0.08 -2.13 7.40 22.53 0.17 -1.97 16 23 C -0.13 -4.46 8.96 22.23 0.20 -4.26 16 24 H 0.09 2.71 7.52 -2.39 -0.02 2.69 16 25 H 0.05 2.01 7.85 -2.39 -0.02 2.00 16 26 H 0.04 1.82 7.49 -2.39 -0.02 1.80 16 27 H 0.04 1.81 7.37 -2.38 -0.02 1.79 16 28 H 0.05 2.10 8.14 -2.39 -0.02 2.08 16 29 H 0.09 2.86 8.14 -2.39 -0.02 2.84 16 30 H 0.10 5.03 6.75 -2.91 -0.02 5.01 16 31 H 0.13 4.36 8.06 -2.91 -0.02 4.33 16 32 H 0.10 1.13 8.13 -2.38 -0.02 1.11 16 33 H 0.09 1.77 4.80 -2.38 -0.01 1.76 16 34 H 0.07 1.02 8.14 -2.39 -0.02 1.00 16 35 H 0.08 1.47 7.71 -2.38 -0.02 1.46 16 36 H 0.13 0.70 7.73 -2.39 -0.02 0.68 16 37 H 0.17 -0.30 8.14 -2.39 -0.02 -0.32 16 38 H 0.20 -1.75 8.14 -2.38 -0.02 -1.77 16 39 H 0.32 10.29 8.90 -74.06 -0.66 9.63 16 40 H 0.33 9.14 8.90 -74.06 -0.66 8.48 16 41 H 0.09 -0.02 8.14 -2.38 -0.02 -0.04 16 42 H 0.14 -1.35 8.14 -2.39 -0.02 -1.37 16 43 H 0.10 1.07 7.00 -2.39 -0.02 1.05 16 44 H 0.10 0.38 8.14 -2.39 -0.02 0.37 16 45 H 0.16 3.07 6.72 -2.91 -0.02 3.05 16 46 H 0.15 4.25 5.87 -2.91 -0.02 4.23 16 Total: -1.00 -112.85 368.45 -3.30 -116.14 By element: Atomic # 1 Polarization: 53.58 SS G_CDS: -1.71 Total: 51.87 kcal Atomic # 6 Polarization: 12.97 SS G_CDS: 4.65 Total: 17.62 kcal Atomic # 7 Polarization: -9.81 SS G_CDS: -2.44 Total: -12.25 kcal Atomic # 8 Polarization: -169.59 SS G_CDS: -3.80 Total: -173.38 kcal Total: -112.85 -3.30 -116.14 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 13.805 kcal (2) G-P(sol) polarization free energy of solvation -112.848 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -99.043 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.297 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.145 kcal (6) G-S(sol) free energy of system = (1) + (5) -102.340 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.33 seconds