Wall clock time and date at job start Mon Jan 13 2020 21:39:29 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 1.21924 * 120.00062 * 2 1 4 4 C 1.50695 * 119.99860 * 179.97438 * 2 1 3 5 5 C 1.54140 * 110.58673 * 254.29884 * 4 2 1 6 6 C 1.51193 * 103.98335 * 118.54565 * 5 4 2 7 7 C 1.46287 * 125.28331 * 179.97438 * 6 5 4 8 8 O 1.21728 * 120.00107 * 6.43917 * 7 6 5 9 9 N 1.34781 * 120.00309 * 186.43213 * 7 6 5 10 10 C 1.46920 * 120.63132 * 185.56708 * 9 7 6 11 11 C 1.53621 * 108.54676 * 126.36664 * 10 9 7 12 12 C 1.53040 * 109.23906 * 54.85700 * 11 10 9 13 Xx 1.57008 * 109.45928 * 178.49218 * 12 11 10 14 13 O 1.41999 * 119.99729 * 270.06392 * 13 12 11 15 14 O 1.42004 * 119.99845 * 90.06415 * 13 12 11 16 15 C 1.53040 * 109.53559 * 298.50899 * 12 11 10 17 16 C 1.46926 * 120.62832 * 5.84226 * 9 7 6 18 17 N 1.29438 * 109.43954 * 359.74300 * 6 5 4 19 18 N 1.39339 * 113.98631 * 0.44374 * 18 6 5 20 19 C 1.39604 * 125.53962 * 179.81426 * 19 18 6 21 20 C 1.38970 * 120.07584 * 359.69933 * 20 19 18 22 21 C 1.38087 * 119.91859 * 180.27579 * 21 20 19 23 22 C 1.38300 * 120.07871 * 359.50836 * 22 21 20 24 23 C 1.38304 * 120.15841 * 0.46870 * 23 22 21 25 24 C 1.38083 * 120.08201 * 359.78802 * 24 23 22 26 25 H 1.09003 * 110.52252 * 131.34416 * 4 2 1 27 26 H 1.08995 * 110.52939 * 237.17267 * 5 4 2 28 27 H 1.09002 * 110.52681 * 359.78458 * 5 4 2 29 28 H 1.09002 * 109.58467 * 246.20046 * 10 9 7 30 29 H 1.08998 * 109.58795 * 6.61978 * 10 9 7 31 30 H 1.08992 * 109.63563 * 294.86572 * 11 10 9 32 31 H 1.09001 * 109.45756 * 174.73620 * 11 10 9 33 32 H 1.08996 * 109.45287 * 58.52440 * 12 11 10 34 33 H 0.96698 * 113.99741 * 180.02562 * 14 13 12 35 34 H 0.96695 * 113.99394 * 180.02562 * 15 13 12 36 35 H 1.09005 * 109.49951 * 301.41192 * 16 12 11 37 36 H 1.09008 * 109.52679 * 181.33480 * 16 12 11 38 37 H 1.09004 * 109.58747 * 353.37369 * 17 9 7 39 38 H 1.08999 * 109.58424 * 113.65677 * 17 9 7 40 39 H 1.07995 * 120.04193 * 359.97438 * 21 20 19 41 40 H 1.08003 * 119.96543 * 179.72126 * 22 21 20 42 41 H 1.07999 * 119.92272 * 180.21020 * 23 22 21 43 42 H 1.08003 * 119.95522 * 179.76709 * 24 23 22 44 43 H 1.07995 * 120.04131 * 179.97438 * 25 24 23 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 2.5818 -1.5786 1.3898 6 6 1.9221 -2.8654 1.8311 7 6 2.1699 -3.5502 3.0998 8 8 2.8714 -3.0279 3.9465 9 7 1.6214 -4.7594 3.3315 10 6 1.7597 -5.4051 4.6439 11 6 0.3598 -5.7780 5.1549 12 6 -0.3486 -6.6361 4.1042 13 8 -1.9199 -8.2531 5.3798 14 8 -2.8922 -6.2282 4.3779 15 6 -0.5064 -5.8342 2.8103 16 6 0.8789 -5.4594 2.2744 17 7 1.1003 -3.2647 0.9142 18 7 1.0518 -2.4342 -0.2036 19 6 0.2545 -2.6373 -1.3314 20 6 -0.5778 -3.7478 -1.4052 21 6 -1.3608 -3.9485 -2.5247 22 6 -1.3250 -3.0406 -3.5674 23 6 -0.4983 -1.9341 -3.4972 24 6 0.2914 -1.7297 -2.3831 25 1 2.7477 -1.2992 -0.7658 26 1 3.6614 -1.7087 1.3149 27 1 2.3424 -0.7683 2.0784 28 1 2.3677 -6.3046 4.5462 29 1 2.2336 -4.7155 5.3423 30 1 -0.2181 -4.8715 5.3342 31 1 0.4505 -6.3414 6.0837 32 1 0.2425 -7.5304 3.9074 33 1 -2.8277 -8.4251 5.6650 34 1 -3.7199 -6.5663 4.7461 35 1 -1.0763 -4.9270 3.0117 36 1 -1.0320 -6.4371 2.0698 37 1 0.7713 -4.8055 1.4090 38 1 1.4178 -6.3618 1.9857 39 1 -0.6085 -4.4555 -0.5900 40 1 -2.0045 -4.8136 -2.5848 41 1 -1.9410 -3.1983 -4.4404 42 1 -0.4702 -1.2292 -4.3150 43 1 0.9370 -0.8656 -2.3292 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850661.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 21:39:29 Heat of formation + Delta-G solvation = -19.808016 kcal Electronic energy + Delta-G solvation = -31656.276309 eV Core-core repulsion = 27129.005743 eV Total energy + Delta-G solvation = -4527.270566 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.155 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -42.29654 -41.19537 -39.64850 -39.07972 -38.76868 -35.18935 -34.71449 -33.89895 -32.89326 -32.74311 -32.21882 -32.17160 -31.48619 -30.02053 -27.04704 -25.52592 -25.08463 -24.21037 -23.27377 -22.53200 -21.65309 -20.64483 -20.16015 -18.97345 -18.27897 -17.62082 -17.47490 -16.95349 -16.68383 -16.22653 -15.99389 -15.71993 -15.56933 -15.56356 -15.51543 -15.34170 -15.05734 -14.87712 -14.74008 -14.50072 -14.47998 -14.28561 -14.18376 -13.89756 -13.75643 -13.18907 -12.99582 -12.84173 -12.60113 -12.38957 -12.36395 -11.96926 -11.81152 -11.24079 -10.93313 -10.91565 -10.84951 -10.51852 -10.41682 -10.33184 -9.86964 -9.85187 -9.84762 -8.36955 -6.32110 -2.05560 -0.36200 0.49468 0.73281 1.01763 1.47178 1.78426 2.62630 2.69509 2.73920 2.88465 2.95280 3.02533 3.22682 3.29751 3.46358 3.58725 3.78500 3.92123 3.95568 4.06042 4.09949 4.15519 4.21281 4.29998 4.33874 4.39022 4.48492 4.56113 4.57987 4.61098 4.64169 4.73725 4.75990 4.83466 4.86302 5.10150 5.21125 5.40086 5.53499 5.65432 5.67125 5.85427 6.15475 6.49728 6.62770 6.64215 6.79989 7.79169 8.12069 Molecular weight = 333.16amu Principal moments of inertia in cm(-1) A = 0.011195 B = 0.004375 C = 0.003451 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2500.523013 B = 6398.723812 C = 8110.823607 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.705 6.705 2 C 0.477 3.523 3 O -0.729 6.729 4 C 0.050 3.950 5 C -0.081 4.081 6 C 0.002 3.998 7 C 0.620 3.380 8 O -0.533 6.533 9 N -0.606 5.606 10 C 0.139 3.861 11 C -0.187 4.187 12 C 0.395 3.605 13 O -0.775 6.775 14 O -0.777 6.777 15 C -0.178 4.178 16 C 0.092 3.908 17 N -0.160 5.160 18 N -0.437 5.437 19 C 0.207 3.793 20 C -0.170 4.170 21 C -0.081 4.081 22 C -0.157 4.157 23 C -0.092 4.092 24 C -0.178 4.178 25 H 0.100 0.900 26 H 0.131 0.869 27 H 0.073 0.927 28 H 0.151 0.849 29 H 0.129 0.871 30 H 0.086 0.914 31 H 0.146 0.854 32 H 0.206 0.794 33 H 0.324 0.676 34 H 0.320 0.680 35 H 0.079 0.921 36 H 0.137 0.863 37 H 0.150 0.850 38 H 0.149 0.851 39 H 0.142 0.858 40 H 0.164 0.836 41 H 0.157 0.843 42 H 0.138 0.862 43 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.678 -20.516 0.179 21.288 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 -0.621 6.621 2 C 0.313 3.687 3 O -0.647 6.647 4 C -0.057 4.057 5 C -0.121 4.121 6 C -0.190 4.190 7 C 0.406 3.594 8 O -0.406 6.406 9 N -0.339 5.339 10 C 0.019 3.981 11 C -0.224 4.224 12 C 0.374 3.626 13 O -0.607 6.607 14 O -0.608 6.608 15 C -0.216 4.216 16 C -0.031 4.031 17 N 0.027 4.973 18 N -0.238 5.238 19 C 0.111 3.889 20 C -0.191 4.191 21 C -0.099 4.099 22 C -0.176 4.176 23 C -0.110 4.110 24 C -0.201 4.201 25 H 0.117 0.883 26 H 0.149 0.851 27 H 0.092 0.908 28 H 0.168 0.832 29 H 0.147 0.853 30 H 0.105 0.895 31 H 0.164 0.836 32 H 0.223 0.777 33 H 0.157 0.843 34 H 0.153 0.847 35 H 0.097 0.903 36 H 0.155 0.845 37 H 0.166 0.834 38 H 0.167 0.833 39 H 0.160 0.840 40 H 0.181 0.819 41 H 0.174 0.826 42 H 0.156 0.844 43 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 6.661 -20.040 -0.220 21.119 hybrid contribution -1.473 1.338 0.902 2.185 sum 5.189 -18.701 0.682 19.420 Atomic orbital electron populations 1.90661 1.19021 1.90816 1.61609 1.18955 0.86471 0.87434 0.75794 1.90648 1.74407 1.35893 1.63764 1.23373 0.93170 0.90056 0.99135 1.21544 1.02763 0.94775 0.92989 1.24518 0.99943 0.98560 0.95932 1.16343 0.79520 0.80322 0.83180 1.90883 1.38330 1.65957 1.45414 1.48288 1.53266 1.17384 1.14929 1.22363 0.90677 1.01752 0.83351 1.23473 0.95226 1.01953 1.01778 1.32645 0.39766 1.00641 0.89583 1.93407 1.25226 1.58968 1.83063 1.93474 1.31252 1.55658 1.80412 1.23240 0.99806 1.02650 0.95872 1.23401 0.85873 1.02047 0.91736 1.73738 1.12666 1.16238 0.94650 1.48271 1.41700 1.20594 1.13247 1.17619 0.91889 0.95826 0.83596 1.20926 0.99179 0.97603 1.01421 1.21353 0.97046 0.99803 0.91746 1.21387 1.00615 0.94716 1.00852 1.21142 0.95006 0.98506 0.96383 1.20676 1.04890 0.98778 0.95751 0.88256 0.85132 0.90836 0.83177 0.85281 0.89491 0.83570 0.77728 0.84310 0.84682 0.90275 0.84462 0.83428 0.83327 0.84000 0.81857 0.82575 0.84417 0.90046 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 O -0.71 -49.16 16.20 19.05 0.31 -48.85 16 2 C 0.48 30.19 5.72 71.23 0.41 30.60 16 3 O -0.73 -51.22 18.00 19.04 0.34 -50.87 16 4 C 0.05 2.37 3.29 44.51 0.15 2.51 16 5 C -0.08 -3.17 6.39 30.39 0.19 -2.97 16 6 C 0.00 0.07 7.06 45.16 0.32 0.39 16 7 C 0.62 15.50 7.65 86.33 0.66 16.16 16 8 O -0.53 -15.74 16.36 -4.44 -0.07 -15.82 16 9 N -0.61 -8.62 2.97 -823.23 -2.44 -11.06 16 10 C 0.14 0.88 6.44 86.51 0.56 1.44 16 11 C -0.19 -1.79 6.10 30.82 0.19 -1.61 16 12 C 0.39 4.86 5.51 30.62 0.17 5.03 16 13 O -0.77 -26.79 17.78 -127.47 -2.27 -29.06 16 14 O -0.78 -29.72 16.95 -127.47 -2.16 -31.88 16 15 C -0.18 -2.44 5.25 30.67 0.16 -2.28 16 16 C 0.09 0.99 6.30 86.36 0.54 1.53 16 17 N -0.16 -5.28 7.56 -43.42 -0.33 -5.60 16 18 N -0.44 -18.27 3.55 -319.37 -1.13 -19.40 16 19 C 0.21 8.32 6.15 38.25 0.24 8.55 16 20 C -0.17 -5.27 9.64 22.41 0.22 -5.06 16 21 C -0.08 -2.03 10.04 22.25 0.22 -1.80 16 22 C -0.16 -4.04 10.04 22.30 0.22 -3.82 16 23 C -0.09 -3.01 10.04 22.25 0.22 -2.79 16 24 C -0.18 -7.53 8.50 22.41 0.19 -7.34 16 25 H 0.10 4.41 8.14 -2.39 -0.02 4.39 16 26 H 0.13 4.17 8.14 -2.39 -0.02 4.15 16 27 H 0.07 3.32 7.73 -2.39 -0.02 3.30 16 28 H 0.15 -0.48 8.14 -2.39 -0.02 -0.50 16 29 H 0.13 1.13 7.04 -2.39 -0.02 1.11 16 30 H 0.09 1.42 8.14 -2.39 -0.02 1.40 16 31 H 0.15 0.93 8.14 -2.39 -0.02 0.91 16 32 H 0.21 0.22 8.14 -2.39 -0.02 0.20 16 33 H 0.32 10.58 8.90 -74.06 -0.66 9.92 16 34 H 0.32 11.46 8.90 -74.06 -0.66 10.80 16 35 H 0.08 1.81 7.98 -2.38 -0.02 1.79 16 36 H 0.14 1.56 8.14 -2.38 -0.02 1.54 16 37 H 0.15 2.66 3.70 -99.68 -0.37 2.29 16 38 H 0.15 0.06 8.14 -2.39 -0.02 0.04 16 39 H 0.14 3.67 7.66 -2.91 -0.02 3.64 16 40 H 0.16 2.68 8.06 -2.91 -0.02 2.65 16 41 H 0.16 2.80 8.06 -2.91 -0.02 2.78 16 42 H 0.14 3.86 8.06 -2.91 -0.02 3.84 16 43 H 0.08 4.02 6.38 -2.91 -0.02 4.00 16 Total: -1.00 -110.62 361.08 -5.10 -115.72 By element: Atomic # 1 Polarization: 60.29 SS G_CDS: -2.01 Total: 58.28 kcal Atomic # 6 Polarization: 33.89 SS G_CDS: 4.66 Total: 38.55 kcal Atomic # 7 Polarization: -32.16 SS G_CDS: -3.90 Total: -36.06 kcal Atomic # 8 Polarization: -172.63 SS G_CDS: -3.85 Total: -176.48 kcal Total: -110.62 -5.10 -115.72 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. REAL300009850661.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 95.909 kcal (2) G-P(sol) polarization free energy of solvation -110.615 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -14.706 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.102 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.717 kcal (6) G-S(sol) free energy of system = (1) + (5) -19.808 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.07 seconds