Wall clock time and date at job start Mon Jan 13 2020 21:59:20 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 1.53003 * 1 3 3 C 1.53001 * 109.46713 * 2 1 4 4 C 1.50693 * 109.47263 * 239.99702 * 2 1 3 5 5 O 1.21924 * 119.99905 * 30.00268 * 4 2 1 6 6 O 1.21917 * 120.00200 * 209.99894 * 4 2 1 7 7 C 1.50697 * 109.46897 * 119.99507 * 2 1 3 8 8 C 1.38359 * 119.85237 * 179.97438 * 7 2 1 9 9 C 1.37953 * 120.14914 * 180.02562 * 8 7 2 10 10 C 1.39588 * 119.85281 * 359.97438 * 9 8 7 11 11 C 1.47809 * 120.14683 * 179.97438 * 10 9 8 12 12 O 1.21553 * 120.00040 * 0.02562 * 11 10 9 13 13 N 1.34776 * 119.99734 * 179.97438 * 11 10 9 14 14 C 1.39586 * 120.00018 * 184.54963 * 13 11 10 15 15 C 1.37865 * 119.65417 * 144.77960 * 14 13 11 16 16 C 1.40279 * 119.56733 * 179.97438 * 15 14 13 17 17 C 1.40774 * 120.96383 * 180.02562 * 16 15 14 18 18 C 1.35727 * 119.99343 * 179.97438 * 17 16 15 19 19 C 1.40474 * 120.84132 * 0.02562 * 18 17 16 20 Xx 1.56997 * 119.71752 * 179.97438 * 19 18 17 21 20 O 1.42000 * 119.99927 * 0.02562 * 20 19 18 22 21 O 1.42004 * 120.00005 * 180.02562 * 20 19 18 23 22 C 1.38444 * 120.56131 * 359.73692 * 19 18 17 24 23 C 1.40169 * 119.50227 * 0.51368 * 23 19 18 25 24 C 1.40763 * 120.98777 * 179.76494 * 24 23 19 26 25 C 1.35858 * 119.90704 * 179.71420 * 25 24 23 27 26 C 1.39596 * 119.70600 * 0.25349 * 10 9 8 28 27 C 1.37952 * 119.84884 * 359.50858 * 27 10 9 29 28 H 1.09003 * 109.47037 * 300.00490 * 1 2 3 30 29 H 1.09005 * 109.47363 * 60.00154 * 1 2 3 31 30 H 1.09004 * 109.47047 * 180.02562 * 1 2 3 32 31 H 1.09005 * 109.46465 * 180.02562 * 3 2 1 33 32 H 1.09001 * 109.47312 * 299.99596 * 3 2 1 34 33 H 1.08995 * 109.47431 * 59.99982 * 3 2 1 35 34 H 1.08008 * 119.92700 * 0.02562 * 8 7 2 36 35 H 1.08000 * 120.07399 * 179.97438 * 9 8 7 37 36 H 0.97003 * 120.00199 * 4.55701 * 13 11 10 38 37 H 1.08001 * 120.21549 * 359.96181 * 15 14 13 39 38 H 1.07998 * 120.00401 * 359.96070 * 17 16 15 40 39 H 1.07999 * 119.57550 * 180.02562 * 18 17 16 41 40 H 0.96702 * 113.99777 * 179.97438 * 21 20 19 42 41 H 0.96697 * 113.99832 * 179.97438 * 22 20 19 43 42 H 1.08001 * 120.24214 * 180.02562 * 23 19 18 44 43 H 1.07993 * 120.04734 * 359.72287 * 25 24 23 45 44 H 1.07994 * 119.56110 * 179.97438 * 26 25 24 46 45 H 1.07997 * 120.07361 * 179.73014 * 27 10 9 47 46 H 1.08009 * 119.92652 * 180.22839 * 28 27 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 2.0324 -0.7104 -1.2304 5 8 1.3735 -0.6930 -2.2561 6 8 3.0977 -1.3026 -1.2002 7 6 2.0323 -0.7103 1.2305 8 6 3.3932 -0.8354 1.4462 9 6 3.8598 -1.4849 2.5703 10 6 2.9554 -2.0160 3.4915 11 6 3.4481 -2.7137 4.6978 12 8 4.6432 -2.8255 4.8897 13 7 2.5723 -3.2249 5.5855 14 6 3.0347 -3.7995 6.7706 15 6 2.2984 -3.6620 7.9280 16 6 2.7647 -4.2406 9.1178 17 6 2.0363 -4.1190 10.3163 18 6 2.5055 -4.6872 11.4561 19 6 3.7159 -5.4000 11.4600 20 8 3.4801 -5.9092 13.9890 21 8 5.4574 -6.7676 12.8045 22 6 4.4531 -5.5418 10.2968 23 6 3.9889 -4.9581 9.1099 24 6 4.7158 -5.0785 7.9105 25 6 4.2426 -4.5088 6.7716 26 6 1.5836 -1.8905 3.2654 27 6 1.1305 -1.2343 2.1397 28 1 -0.3633 0.5139 0.8900 29 1 -0.3634 0.5138 -0.8900 30 1 -0.3633 -1.0277 0.0005 31 1 3.1300 1.4425 -0.0005 32 1 1.6766 1.9564 -0.8900 33 1 1.6766 1.9564 0.8899 34 1 4.0920 -0.4237 0.7329 35 1 4.9223 -1.5823 2.7373 36 1 1.6205 -3.1936 5.4009 37 1 1.3689 -3.1122 7.9188 38 1 1.1043 -3.5734 10.3289 39 1 1.9410 -4.5900 12.3717 40 1 3.8788 -6.3406 14.7572 41 1 5.6939 -7.1278 13.6702 42 1 5.3829 -6.0913 10.3056 43 1 5.6483 -5.6230 7.8957 44 1 4.8050 -4.6042 5.8546 45 1 0.8787 -2.3030 3.9720 46 1 0.0694 -1.1332 1.9654 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300009850717.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 21:59:20 Heat of formation + Delta-G solvation = -18.467685 kcal Electronic energy + Delta-G solvation = -32610.112211 eV Core-core repulsion = 27856.384645 eV Total energy + Delta-G solvation = -4753.727566 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.149 amu Computer time = 1.81 seconds Orbital eigenvalues (eV) -42.25658 -41.39669 -40.68300 -39.05172 -37.90663 -35.84720 -35.54135 -34.90802 -33.99768 -33.15092 -32.58067 -32.05629 -31.54501 -30.97744 -29.53864 -28.19406 -25.71821 -24.88269 -24.12064 -23.64060 -23.42544 -22.70124 -21.62579 -19.59964 -19.28051 -19.08528 -18.02981 -17.46392 -17.26161 -16.74256 -16.46457 -16.26498 -16.05918 -15.91551 -15.78343 -15.69666 -15.35936 -15.23239 -15.15824 -15.12850 -14.88782 -14.71214 -14.50182 -14.35794 -13.95156 -13.68846 -13.43822 -13.40048 -13.25108 -13.20120 -13.05623 -12.77538 -12.37167 -12.32740 -11.83411 -11.70481 -11.60707 -11.35081 -11.22989 -11.18936 -11.08471 -10.33928 -10.21135 -10.19595 -9.98151 -9.82682 -9.74454 -9.22895 -9.06228 -6.59605 -2.85933 -1.11808 -0.65635 -0.17200 0.49381 0.55437 1.30746 1.73301 1.83503 2.62579 2.86440 2.87053 3.10474 3.12237 3.28557 3.42276 3.47481 3.65168 3.78780 3.85060 3.95820 4.01548 4.04210 4.12892 4.22916 4.31532 4.35000 4.37697 4.47086 4.52509 4.58532 4.60062 4.74831 4.75415 4.83286 4.85091 4.89819 4.92456 4.97536 5.05713 5.08951 5.13488 5.16077 5.16914 5.21946 5.29921 5.39987 5.51279 5.64929 5.84622 5.96398 6.25192 6.40204 6.58507 6.92930 8.07549 8.40195 Molecular weight = 365.15amu Principal moments of inertia in cm(-1) A = 0.028342 B = 0.001627 C = 0.001572 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 987.690274 B =17208.469838 C =17804.900452 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.112 4.112 2 C -0.108 4.108 3 C -0.113 4.113 4 C 0.481 3.519 5 O -0.736 6.736 6 O -0.725 6.725 7 C -0.029 4.029 8 C -0.112 4.112 9 C -0.071 4.071 10 C -0.161 4.161 11 C 0.576 3.424 12 O -0.548 6.548 13 N -0.654 5.654 14 C 0.169 3.831 15 C -0.111 4.111 16 C -0.034 4.034 17 C -0.009 4.009 18 C -0.121 4.121 19 C 0.320 3.680 20 O -0.734 6.734 21 O -0.757 6.757 22 C -0.078 4.078 23 C -0.035 4.035 24 C -0.075 4.075 25 C -0.112 4.112 26 C -0.065 4.065 27 C -0.136 4.136 28 H 0.093 0.907 29 H 0.043 0.957 30 H 0.046 0.954 31 H 0.039 0.961 32 H 0.047 0.953 33 H 0.090 0.910 34 H 0.100 0.900 35 H 0.126 0.874 36 H 0.434 0.566 37 H 0.193 0.807 38 H 0.228 0.772 39 H 0.183 0.817 40 H 0.334 0.666 41 H 0.331 0.669 42 H 0.175 0.825 43 H 0.157 0.843 44 H 0.135 0.865 45 H 0.180 0.820 46 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.149 -2.015 24.857 26.236 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 -0.169 4.169 2 C -0.110 4.110 3 C -0.171 4.171 4 C 0.320 3.680 5 O -0.655 6.655 6 O -0.642 6.642 7 C -0.030 4.030 8 C -0.130 4.130 9 C -0.090 4.090 10 C -0.165 4.165 11 C 0.366 3.634 12 O -0.427 6.427 13 N -0.300 5.300 14 C 0.074 3.926 15 C -0.132 4.132 16 C -0.034 4.034 17 C -0.025 4.025 18 C -0.138 4.138 19 C 0.314 3.686 20 O -0.566 6.566 21 O -0.588 6.588 22 C -0.095 4.095 23 C -0.035 4.035 24 C -0.093 4.093 25 C -0.132 4.132 26 C -0.083 4.083 27 C -0.154 4.154 28 H 0.112 0.888 29 H 0.062 0.938 30 H 0.065 0.935 31 H 0.058 0.942 32 H 0.066 0.934 33 H 0.108 0.892 34 H 0.118 0.882 35 H 0.144 0.856 36 H 0.276 0.724 37 H 0.210 0.790 38 H 0.244 0.756 39 H 0.200 0.800 40 H 0.168 0.832 41 H 0.166 0.834 42 H 0.192 0.808 43 H 0.174 0.826 44 H 0.153 0.847 45 H 0.197 0.803 46 H 0.174 0.826 Dipole moment (debyes) X Y Z Total from point charges -7.696 -1.603 23.258 24.551 hybrid contribution 1.485 -1.200 1.199 2.254 sum -6.212 -2.803 24.457 25.389 Atomic orbital electron populations 1.21591 0.91768 1.01426 1.02087 1.20664 0.98499 0.97438 0.94398 1.21550 1.00083 0.93006 1.02414 1.18999 0.83288 0.78867 0.86862 1.90575 1.65233 1.71915 1.37754 1.90577 1.30590 1.54245 1.88805 1.20076 0.93890 0.95322 0.93701 1.20954 0.95951 1.00014 0.96098 1.21181 1.00140 0.95160 0.92494 1.19658 0.94931 1.05566 0.96297 1.18321 0.85477 0.77130 0.82431 1.90761 1.17122 1.58567 1.76213 1.43209 1.11878 1.57482 1.17444 1.18016 0.94811 0.93276 0.86496 1.21232 1.03171 1.01359 0.87399 1.18307 0.93034 0.96599 0.95489 1.21568 1.00568 0.95574 0.84823 1.21415 0.92291 0.97446 1.02655 1.28661 0.92879 0.96272 0.50759 1.93441 1.51100 1.78790 1.33223 1.93447 1.56034 1.80902 1.28402 1.21835 1.02668 0.99628 0.85386 1.17655 0.96236 1.00090 0.89551 1.21026 1.00192 0.98695 0.89428 1.21231 0.96371 0.95650 0.99937 1.21560 0.93516 0.96084 0.97167 1.21432 1.00850 0.99005 0.94109 0.88827 0.93767 0.93536 0.94161 0.93355 0.89156 0.88196 0.85576 0.72419 0.79026 0.75575 0.80035 0.83159 0.83435 0.80755 0.82559 0.84749 0.80316 0.82561 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 -4.08 6.72 71.98 0.48 -3.59 16 2 C -0.11 -4.80 0.82 -53.68 -0.04 -4.85 16 3 C -0.11 -4.37 8.27 71.98 0.60 -3.77 16 4 C 0.48 30.11 6.80 71.23 0.48 30.59 16 5 O -0.74 -51.32 17.07 19.04 0.33 -51.00 16 6 O -0.72 -49.74 15.44 19.07 0.29 -49.45 16 7 C -0.03 -1.13 4.67 -19.81 -0.09 -1.22 16 8 C -0.11 -4.50 7.91 22.23 0.18 -4.32 16 9 C -0.07 -2.35 9.60 22.53 0.22 -2.13 16 10 C -0.16 -4.01 5.87 -20.09 -0.12 -4.12 16 11 C 0.58 12.04 7.61 86.78 0.66 12.70 16 12 O -0.55 -15.22 13.74 -3.88 -0.05 -15.27 16 13 N -0.65 -6.89 5.25 -306.20 -1.61 -8.50 16 14 C 0.17 1.65 6.28 38.26 0.24 1.89 16 15 C -0.11 -0.27 9.69 22.68 0.22 -0.05 16 16 C -0.03 -0.14 5.74 -21.26 -0.12 -0.26 16 17 C -0.01 0.00 9.73 22.31 0.22 0.22 16 18 C -0.12 -0.92 9.65 22.23 0.21 -0.70 16 19 C 0.32 5.36 9.78 22.86 0.22 5.58 16 20 O -0.73 -24.11 17.20 -127.47 -2.19 -26.30 16 21 O -0.76 -26.42 17.19 -127.47 -2.19 -28.61 16 22 C -0.08 -1.01 9.49 22.79 0.22 -0.79 16 23 C -0.03 -0.32 5.74 -21.29 -0.12 -0.44 16 24 C -0.08 -0.79 9.74 22.33 0.22 -0.57 16 25 C -0.11 -1.55 8.58 22.16 0.19 -1.36 16 26 C -0.07 -1.27 9.54 22.53 0.21 -1.05 16 27 C -0.14 -3.69 8.96 22.23 0.20 -3.49 16 28 H 0.09 2.41 7.50 -2.39 -0.02 2.39 16 29 H 0.04 1.76 7.85 -2.38 -0.02 1.74 16 30 H 0.05 1.69 7.51 -2.39 -0.02 1.67 16 31 H 0.04 1.62 7.38 -2.38 -0.02 1.60 16 32 H 0.05 1.90 8.14 -2.39 -0.02 1.88 16 33 H 0.09 2.65 8.14 -2.39 -0.02 2.64 16 34 H 0.10 4.65 6.75 -2.91 -0.02 4.63 16 35 H 0.13 4.13 7.65 -2.91 -0.02 4.11 16 36 H 0.43 1.21 6.86 -92.71 -0.64 0.57 16 37 H 0.19 -1.18 8.06 -2.91 -0.02 -1.21 16 38 H 0.23 -2.30 8.06 -2.91 -0.02 -2.32 16 39 H 0.18 1.33 7.73 -2.91 -0.02 1.30 16 40 H 0.33 9.62 8.90 -74.06 -0.66 8.96 16 41 H 0.33 10.13 8.90 -74.06 -0.66 9.47 16 42 H 0.18 2.48 7.73 -2.91 -0.02 2.46 16 43 H 0.16 1.22 8.06 -2.91 -0.02 1.20 16 44 H 0.13 2.52 6.18 -2.91 -0.02 2.50 16 45 H 0.18 1.20 6.41 -2.91 -0.02 1.18 16 46 H 0.16 3.38 5.87 -2.91 -0.02 3.37 16 Total: -1.00 -109.30 390.78 -3.43 -112.73 By element: Atomic # 1 Polarization: 50.42 SS G_CDS: -2.28 Total: 48.15 kcal Atomic # 6 Polarization: 13.98 SS G_CDS: 4.27 Total: 18.25 kcal Atomic # 7 Polarization: -6.89 SS G_CDS: -1.61 Total: -8.50 kcal Atomic # 8 Polarization: -166.81 SS G_CDS: -3.82 Total: -170.63 kcal Total: -109.30 -3.43 -112.73 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. REAL300009850717.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 94.267 kcal (2) G-P(sol) polarization free energy of solvation -109.301 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -15.034 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.434 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.735 kcal (6) G-S(sol) free energy of system = (1) + (5) -18.468 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.81 seconds