Wall clock time and date at job start Fri Jan 17 2020 01:16:15 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= 0 * 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 O 2 2 C 1.21921 * 1 3 3 O 1.21925 * 119.99591 * 2 1 4 4 C 1.50693 * 120.00145 * 180.02562 * 2 1 3 5 5 N 1.46898 * 109.47594 * 23.96659 * 4 2 1 6 6 H 1.00904 * 109.46540 * 304.94582 * 5 4 2 7 7 H 1.00898 * 109.47740 * 184.94605 * 5 4 2 8 8 C 1.46903 * 109.46726 * 64.94176 * 5 4 2 9 9 C 1.50704 * 109.46931 * 175.76118 * 8 5 4 10 10 C 1.37950 * 120.06158 * 100.61861 * 9 8 5 11 11 C 1.38394 * 120.12172 * 179.97438 * 10 9 8 12 12 C 1.38350 * 120.24201 * 359.97438 * 11 10 9 13 13 C 1.37995 * 120.12566 * 0.02562 * 12 11 10 14 14 C 1.39368 * 119.87476 * 0.29766 * 13 12 11 15 Xx 1.57000 * 120.12239 * 179.72188 * 14 13 12 16 15 O 1.42000 * 119.99925 * 7.66809 * 15 14 13 17 16 O 1.42002 * 119.99938 * 187.66328 * 15 14 13 18 17 C 1.53000 * 109.47081 * 263.96727 * 4 2 1 19 18 C 1.54348 * 110.30247 * 297.20057 * 18 4 2 20 19 C 1.54348 * 102.40040 * 267.42944 * 19 18 4 21 20 C 1.51358 * 105.17172 * 333.64640 * 20 19 18 22 21 C 1.38457 * 130.39866 * 197.18883 * 21 20 19 23 22 C 1.38142 * 120.21662 * 180.02562 * 22 21 20 24 23 C 1.38213 * 119.93534 * 359.97438 * 23 22 21 25 24 C 1.38147 * 119.93424 * 0.02562 * 24 23 22 26 25 C 1.38264 * 109.75546 * 17.18710 * 21 20 19 27 26 H 1.09001 * 109.47227 * 143.96727 * 4 2 1 28 27 H 1.08994 * 109.47259 * 55.76393 * 8 5 4 29 28 H 1.08996 * 109.47165 * 295.75864 * 8 5 4 30 29 H 1.07998 * 119.94292 * 359.95953 * 10 9 8 31 30 H 1.08001 * 119.87849 * 180.02562 * 11 10 9 32 31 H 1.08009 * 119.93508 * 180.02562 * 12 11 10 33 32 H 1.07992 * 120.06154 * 180.02562 * 13 12 11 34 33 H 0.96698 * 114.00059 * 179.97438 * 16 15 14 35 34 H 0.96699 * 113.99833 * 185.05462 * 17 15 14 36 35 H 1.09002 * 110.27097 * 59.38256 * 18 4 2 37 36 H 1.08997 * 110.82334 * 25.66020 * 19 18 4 38 37 H 1.09006 * 110.81839 * 149.20309 * 19 18 4 39 38 H 1.08999 * 110.30020 * 214.71969 * 20 19 18 40 39 H 1.09001 * 110.30119 * 92.57091 * 20 19 18 41 40 H 1.08003 * 119.88969 * 0.02562 * 22 21 20 42 41 H 1.08005 * 120.03288 * 179.97438 * 23 22 21 43 42 H 1.07998 * 120.02984 * 180.02562 * 24 23 22 44 43 H 1.08001 * 119.88960 * 180.02562 * 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 -1.3050 -0.0006 5 7 1.1216 -2.3617 -0.5636 6 1 0.2518 -2.4003 -0.0536 7 1 1.5947 -3.2498 -0.4896 8 6 0.8481 -2.0689 -1.9769 9 6 0.0627 -3.2038 -2.5821 10 6 -1.3018 -3.0882 -2.7491 11 6 -2.0242 -4.1295 -3.3052 12 6 -1.3830 -5.2911 -3.6971 13 6 -0.0185 -5.4176 -3.5348 14 6 0.7129 -4.3748 -2.9691 15 8 2.9501 -5.6321 -3.3223 16 8 2.9826 -3.5248 -2.0544 17 6 2.3590 -1.6715 1.4338 18 6 3.3112 -0.6078 2.0204 19 6 4.7021 -1.1884 1.6878 20 6 4.4953 -2.6850 1.5974 21 6 5.4120 -3.7217 1.6395 22 6 4.9856 -5.0316 1.5357 23 6 3.6395 -5.3092 1.3898 24 6 2.7232 -4.2762 1.3475 25 6 3.1487 -2.9628 1.4515 26 1 2.8741 -1.2039 -0.6051 27 1 1.7900 -1.9526 -2.5128 28 1 0.2711 -1.1472 -2.0519 29 1 -1.8073 -2.1836 -2.4450 30 1 -3.0922 -4.0346 -3.4344 31 1 -1.9516 -6.1005 -4.1310 32 1 0.4810 -6.3246 -3.8415 33 1 3.9020 -5.6312 -3.1521 34 1 3.9407 -3.6561 -2.0535 35 1 1.4668 -1.7653 2.0529 36 1 3.1658 0.3549 1.5302 37 1 3.1760 -0.5191 3.0984 38 1 5.4104 -0.9516 2.4817 39 1 5.0569 -0.7973 0.7342 40 1 6.4640 -3.5056 1.7539 41 1 5.7034 -5.8380 1.5684 42 1 3.3044 -6.3327 1.3088 43 1 1.6715 -4.4939 1.2339 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=0 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 REAL300018593509.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:16:15 Heat of formation + Delta-G solvation = 114.422852 kcal Electronic energy + Delta-G solvation = -29644.700520 eV Core-core repulsion = 25586.440395 eV Total energy + Delta-G solvation = -4058.260125 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 2.24 seconds Orbital eigenvalues (eV) -42.83705 -41.43927 -40.26836 -38.37390 -36.84417 -34.46271 -34.18947 -33.45503 -32.82669 -32.74519 -32.44387 -30.51018 -29.58700 -27.67976 -26.29847 -24.54620 -23.74723 -23.48152 -22.06158 -21.66808 -20.88938 -19.53705 -18.84800 -17.91434 -17.66473 -17.46031 -17.16464 -16.58096 -16.53661 -16.14186 -15.99322 -15.76569 -15.46793 -15.38387 -15.23419 -14.96177 -14.82785 -14.51703 -14.33498 -14.26186 -14.00429 -13.75589 -13.62625 -13.31759 -13.20282 -12.63203 -12.30731 -12.14826 -11.91756 -11.80551 -11.66223 -11.38393 -11.30515 -11.26597 -10.27576 -9.95918 -9.78149 -9.65592 -9.58863 -9.28258 -6.65921 -3.53156 -1.27473 -1.00805 0.21264 0.29763 0.87789 1.43164 2.01368 2.37244 2.57410 2.73947 2.80600 2.92984 3.04410 3.06733 3.10938 3.17183 3.31461 3.35546 3.57504 3.71359 3.81320 3.84133 3.91010 3.98042 3.99917 4.05734 4.09197 4.15004 4.23343 4.26477 4.29654 4.32463 4.44380 4.47472 4.48374 4.58174 4.75839 4.78521 5.02199 5.06030 5.22805 5.27277 5.44555 5.50796 5.57186 5.90289 6.11528 6.38940 8.36079 8.63168 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.496 3.504 3 O -0.631 6.631 4 C -0.032 4.032 5 N -0.475 5.475 6 H 0.415 0.585 7 H 0.417 0.583 8 C 0.050 3.950 9 C -0.129 4.129 10 C -0.052 4.052 11 C -0.105 4.105 12 C -0.052 4.052 13 C -0.112 4.112 14 C 0.315 3.685 15 O -0.612 6.612 16 O -0.702 6.702 17 C -0.048 4.048 18 C -0.119 4.119 19 C -0.087 4.087 20 C -0.075 4.075 21 C -0.103 4.103 22 C -0.109 4.109 23 C -0.111 4.111 24 C -0.115 4.115 25 C -0.117 4.117 26 H 0.131 0.869 27 H 0.156 0.844 28 H 0.150 0.850 29 H 0.181 0.819 30 H 0.167 0.833 31 H 0.173 0.827 32 H 0.179 0.821 33 H 0.347 0.653 34 H 0.344 0.656 35 H 0.094 0.906 36 H 0.116 0.884 37 H 0.081 0.919 38 H 0.081 0.919 39 H 0.085 0.915 40 H 0.123 0.877 41 H 0.126 0.874 42 H 0.124 0.876 43 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.095 -12.290 -4.337 13.993 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 -0.588 6.588 2 C 0.327 3.673 3 O -0.541 6.541 4 C -0.138 4.138 5 N 0.028 4.972 6 H 0.247 0.753 7 H 0.255 0.745 8 C -0.072 4.072 9 C -0.130 4.130 10 C -0.070 4.070 11 C -0.123 4.123 12 C -0.070 4.070 13 C -0.130 4.130 14 C 0.303 3.697 15 O -0.441 6.441 16 O -0.534 6.534 17 C -0.067 4.067 18 C -0.156 4.156 19 C -0.124 4.124 20 C -0.075 4.075 21 C -0.121 4.121 22 C -0.127 4.127 23 C -0.129 4.129 24 C -0.133 4.133 25 C -0.117 4.117 26 H 0.149 0.851 27 H 0.174 0.826 28 H 0.168 0.832 29 H 0.198 0.802 30 H 0.185 0.815 31 H 0.191 0.809 32 H 0.196 0.804 33 H 0.183 0.817 34 H 0.182 0.818 35 H 0.112 0.888 36 H 0.134 0.866 37 H 0.099 0.901 38 H 0.099 0.901 39 H 0.104 0.896 40 H 0.141 0.859 41 H 0.144 0.856 42 H 0.142 0.858 43 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges -6.574 -11.530 -4.628 14.056 hybrid contribution 2.344 -1.160 0.342 2.638 sum -4.229 -12.690 -4.286 14.046 Atomic orbital electron populations 1.90803 1.16248 1.88879 1.62896 1.17891 0.86445 0.84822 0.78188 1.90850 1.73150 1.30754 1.59328 1.25294 0.98507 0.92870 0.97080 1.44137 1.19079 1.19429 1.14535 0.75344 0.74519 1.22433 1.06346 0.98189 0.80248 1.20402 0.92581 0.93793 1.06191 1.21723 0.87657 1.01353 0.96252 1.21902 1.02887 0.92029 0.95450 1.21628 0.88887 0.99437 0.97064 1.21873 0.91420 1.00961 0.98700 1.29068 0.45113 0.93791 1.01701 1.93440 1.26102 1.44805 1.79766 1.93094 1.24816 1.52835 1.82641 1.20769 0.99960 0.92892 0.93092 1.22514 0.91684 0.99607 1.01833 1.21165 0.98516 0.89817 1.02936 1.20661 0.93335 0.95806 0.97728 1.20739 0.99504 0.91852 1.00041 1.21116 0.95944 0.96419 0.99240 1.20975 0.93253 0.98766 0.99910 1.20451 0.98867 0.91495 1.02483 1.20584 0.95568 0.93383 1.02147 0.85097 0.82643 0.83224 0.80214 0.81549 0.80937 0.80382 0.81658 0.81835 0.88792 0.86582 0.90080 0.90061 0.89641 0.85870 0.85608 0.85777 0.87370 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 31. 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 -0.67 -6.78 16.02 -20.23 -0.32 -7.10 16 2 C 0.50 4.16 5.98 36.00 0.22 4.37 16 3 O -0.63 -8.62 16.15 -20.23 -0.33 -8.95 16 4 C -0.03 -0.04 1.89 -68.87 -0.13 -0.17 16 5 N -0.48 1.69 1.23 -109.22 -0.13 1.56 16 6 H 0.41 -2.17 8.03 -39.29 -0.32 -2.49 16 7 H 0.42 -1.76 3.89 -39.29 -0.15 -1.91 16 8 C 0.05 -0.19 4.26 -4.97 -0.02 -0.21 16 9 C -0.13 0.80 5.39 -104.29 -0.56 0.24 16 10 C -0.05 0.43 9.66 -39.63 -0.38 0.05 16 11 C -0.11 1.01 10.04 -39.48 -0.40 0.61 16 12 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 13 C -0.11 0.75 9.76 -39.25 -0.38 0.37 16 14 C 0.32 -1.47 9.67 -38.72 -0.37 -1.84 16 15 O -0.61 -1.17 17.27 -57.73 -1.00 -2.17 16 16 O -0.70 0.45 12.08 -57.73 -0.70 -0.25 16 17 C -0.05 -0.05 2.63 -90.74 -0.24 -0.28 16 18 C -0.12 -0.31 6.44 -25.32 -0.16 -0.47 16 19 C -0.09 -0.10 6.76 -26.85 -0.18 -0.28 16 20 C -0.08 -0.06 6.14 -104.21 -0.64 -0.70 16 21 C -0.10 -0.02 10.04 -39.54 -0.40 -0.42 16 22 C -0.11 0.05 10.05 -39.63 -0.40 -0.34 16 23 C -0.11 0.10 10.05 -39.62 -0.40 -0.29 16 24 C -0.11 0.15 8.57 -39.54 -0.34 -0.19 16 25 C -0.12 0.00 5.00 -104.21 -0.52 -0.52 16 26 H 0.13 0.25 8.03 -51.93 -0.42 -0.17 16 27 H 0.16 -0.37 6.08 -51.93 -0.32 -0.68 16 28 H 0.15 -0.40 6.48 -51.93 -0.34 -0.73 16 29 H 0.18 -1.69 8.03 -52.49 -0.42 -2.12 16 30 H 0.17 -1.94 8.06 -52.49 -0.42 -2.36 16 31 H 0.17 -2.02 8.06 -52.48 -0.42 -2.44 16 32 H 0.18 -1.15 7.80 -52.49 -0.41 -1.56 16 33 H 0.35 0.03 8.91 45.56 0.41 0.43 16 34 H 0.34 -0.13 8.91 45.56 0.41 0.27 16 35 H 0.09 0.05 8.14 -51.93 -0.42 -0.37 16 36 H 0.12 0.67 5.67 -51.93 -0.29 0.38 16 37 H 0.08 0.16 8.14 -51.93 -0.42 -0.26 16 38 H 0.08 0.03 8.14 -51.93 -0.42 -0.39 16 39 H 0.09 0.11 8.14 -51.93 -0.42 -0.31 16 40 H 0.12 -0.12 8.06 -52.48 -0.42 -0.54 16 41 H 0.13 -0.25 8.06 -52.48 -0.42 -0.68 16 42 H 0.12 -0.30 8.06 -52.49 -0.42 -0.73 16 43 H 0.11 -0.42 7.69 -52.49 -0.40 -0.82 16 LS Contribution 347.51 15.07 5.24 5.24 Total: 0.00 -20.14 347.51 -9.01 -29.16 By element: Atomic # 1 Polarization: -11.42 SS G_CDS: -6.06 Total: -17.48 kcal Atomic # 6 Polarization: 5.70 SS G_CDS: -5.71 Total: -0.01 kcal Atomic # 7 Polarization: 1.69 SS G_CDS: -0.13 Total: 1.56 kcal Atomic # 8 Polarization: -16.12 SS G_CDS: -2.35 Total: -18.46 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -20.14 -9.01 -29.16 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. REAL300018593509.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 143.578 kcal (2) G-P(sol) polarization free energy of solvation -20.144 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.435 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.012 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -29.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.423 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.25 seconds