Wall clock time and date at job start Mon Jan 13 2020 21:53:26 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 * 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 1.21927 * 120.00146 * 2 1 4 4 C 1.50699 * 120.00100 * 180.02562 * 2 1 3 5 5 C 1.50697 * 109.47480 * 149.99466 * 4 2 1 6 6 O 1.21283 * 120.00018 * 239.99841 * 5 4 2 7 7 N 1.34771 * 119.99943 * 59.99672 * 5 4 2 8 8 C 1.39679 * 120.00046 * 185.30245 * 7 5 4 9 9 C 1.37843 * 119.64989 * 213.72927 * 8 7 5 10 10 C 1.40285 * 119.56664 * 179.97438 * 9 8 7 11 11 C 1.40768 * 120.96580 * 180.02562 * 10 9 8 12 12 C 1.35720 * 119.99247 * 179.97438 * 11 10 9 13 13 C 1.40474 * 120.84513 * 0.02562 * 12 11 10 14 Xx 1.57003 * 119.71953 * 179.97438 * 13 12 11 15 14 O 1.42006 * 119.99853 * 0.02562 * 14 13 12 16 15 O 1.41998 * 120.00225 * 179.97438 * 14 13 12 17 16 C 1.38434 * 120.56285 * 359.74603 * 13 12 11 18 17 C 1.40180 * 119.49719 * 0.50603 * 17 13 12 19 18 C 1.40753 * 120.99272 * 179.77438 * 18 17 13 20 19 C 1.35867 * 119.90667 * 179.71625 * 19 18 17 21 20 C 1.53003 * 109.47351 * 29.99042 * 4 2 1 22 21 C 1.54270 * 110.03273 * 297.91434 * 21 4 2 23 22 C 1.54964 * 104.15685 * 217.13170 * 22 21 4 24 23 C 1.54890 * 102.77674 * 37.88804 * 23 22 21 25 24 C 1.53875 * 110.03502 * 180.69166 * 21 4 2 26 25 H 1.08998 * 109.47101 * 269.99466 * 4 2 1 27 26 H 0.97000 * 120.00205 * 5.30401 * 7 5 4 28 27 H 1.07996 * 120.21881 * 359.96090 * 9 8 7 29 28 H 1.07997 * 120.00253 * 359.96325 * 11 10 9 30 29 H 1.08005 * 119.58077 * 180.02562 * 12 11 10 31 30 H 0.96700 * 113.99405 * 179.97438 * 15 14 13 32 31 H 0.96695 * 114.00134 * 180.02562 * 16 14 13 33 32 H 1.07995 * 120.25268 * 179.97438 * 17 13 12 34 33 H 1.08005 * 120.05171 * 359.69273 * 19 18 17 35 34 H 1.08003 * 119.56019 * 179.97438 * 20 19 18 36 35 H 1.09006 * 110.01287 * 59.30396 * 21 4 2 37 36 H 1.08995 * 110.48408 * 335.78026 * 22 21 4 38 37 H 1.09002 * 110.48489 * 98.42563 * 22 21 4 39 38 H 1.08994 * 110.72303 * 279.57372 * 23 22 21 40 39 H 1.09006 * 110.91929 * 156.29597 * 23 22 21 41 40 H 1.09005 * 110.48479 * 203.39939 * 24 23 22 42 41 H 1.09004 * 110.60003 * 80.81966 * 24 23 22 43 42 H 1.08994 * 110.03197 * 238.56843 * 25 21 4 44 43 H 1.08994 * 110.02926 * 359.95519 * 25 21 4 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 3.2894 -1.1247 -0.7110 6 8 3.5416 -1.7838 -1.6973 7 7 4.1867 -0.2308 -0.2503 8 6 5.3583 0.0167 -0.9694 9 6 6.5226 0.3151 -0.2945 10 6 7.6983 0.5629 -1.0184 11 6 8.9037 0.8698 -0.3593 12 6 10.0297 1.1056 -1.0793 13 6 10.0123 1.0486 -2.4828 14 8 12.5333 1.6335 -2.6001 15 8 11.3197 1.2700 -4.7083 16 6 8.8441 0.7448 -3.1605 17 6 7.6687 0.5032 -2.4359 18 6 6.4623 0.1964 -3.0930 19 6 5.3374 -0.0395 -2.3686 20 6 1.1458 -2.3712 -0.7221 21 6 -0.1837 -2.6039 0.0249 22 6 -0.4287 -4.1287 -0.1033 23 6 0.9971 -4.7176 0.0366 24 6 1.8962 -3.7145 -0.7151 25 1 2.1545 -1.6201 1.0269 26 1 4.0190 0.2406 0.5807 27 1 6.5295 0.3581 0.7846 28 1 8.9324 0.9178 0.7192 29 1 10.9510 1.3400 -0.5667 30 1 13.2907 1.7884 -3.1809 31 1 12.1769 1.4549 -5.1157 32 1 8.8363 0.7028 -4.2396 33 1 6.4308 0.1489 -4.1715 34 1 4.4146 -0.2741 -2.8785 35 1 0.9482 -2.0592 -1.7477 36 1 -0.0873 -2.3200 1.0728 37 1 -0.9908 -2.0459 -0.4498 38 1 -0.8526 -4.3706 -1.0778 39 1 -1.0752 -4.4877 0.6975 40 1 1.0508 -5.7016 -0.4292 41 1 1.2862 -4.7771 1.0859 42 1 2.0620 -4.0549 -1.7372 43 1 2.8498 -3.6068 -0.1985 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 REAL300009850701.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 21:53:26 Heat of formation + Delta-G solvation = -56.383442 kcal Electronic energy + Delta-G solvation = -29527.592177 eV Core-core repulsion = 25156.898882 eV Total energy + Delta-G solvation = -4370.693295 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 0.48 seconds Orbital eigenvalues (eV) -42.25532 -41.38055 -39.64184 -38.54334 -37.74421 -35.53921 -34.84193 -33.94952 -33.14604 -32.57841 -32.57066 -31.25912 -29.80521 -29.45044 -27.13515 -24.87954 -24.13312 -23.43018 -22.25734 -21.46097 -20.77675 -20.22617 -19.11544 -18.44525 -18.02139 -17.52605 -17.23756 -16.63447 -16.11237 -16.05471 -15.86659 -15.73398 -15.68248 -15.29374 -15.14734 -15.14092 -14.95640 -14.75638 -14.52576 -14.28534 -14.10897 -13.92435 -13.47706 -13.20656 -13.08361 -12.34004 -12.19428 -12.01105 -11.84164 -11.83195 -11.67090 -11.44864 -11.33646 -11.31149 -11.20821 -11.16247 -10.87441 -10.21960 -10.19459 -10.18017 -9.76502 -9.51249 -9.05029 -6.57884 -2.88015 -1.10032 -0.65414 0.50840 1.18274 1.65481 2.02872 2.63539 2.87996 3.02436 3.09928 3.27631 3.41364 3.55083 3.65221 3.76412 3.81021 3.87180 4.00315 4.06235 4.22648 4.24245 4.33470 4.39309 4.46159 4.49917 4.58996 4.62158 4.72821 4.74805 4.81405 4.84025 4.91292 4.96861 4.98771 5.11656 5.13369 5.16077 5.20105 5.24625 5.29428 5.50544 5.55160 5.61031 5.67542 6.29796 6.42503 6.60832 7.02341 7.99380 8.30334 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.022966 B = 0.002622 C = 0.002531 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1218.898099 B =10675.802083 C =11060.103011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.487 3.513 3 O -0.716 6.716 4 C -0.165 4.165 5 C 0.542 3.458 6 O -0.545 6.545 7 N -0.652 5.652 8 C 0.174 3.826 9 C -0.127 4.127 10 C -0.028 4.028 11 C -0.013 4.013 12 C -0.113 4.113 13 C 0.319 3.681 14 O -0.732 6.732 15 O -0.754 6.754 16 C -0.071 4.071 17 C -0.039 4.039 18 C -0.067 4.067 19 C -0.117 4.117 20 C -0.052 4.052 21 C -0.093 4.093 22 C -0.122 4.122 23 C -0.117 4.117 24 C -0.099 4.099 25 H 0.118 0.882 26 H 0.425 0.575 27 H 0.182 0.818 28 H 0.225 0.775 29 H 0.186 0.814 30 H 0.334 0.666 31 H 0.331 0.669 32 H 0.179 0.821 33 H 0.163 0.837 34 H 0.120 0.880 35 H 0.034 0.966 36 H 0.051 0.949 37 H 0.042 0.958 38 H 0.066 0.934 39 H 0.081 0.919 40 H 0.082 0.918 41 H 0.073 0.927 42 H 0.058 0.942 43 H 0.055 0.945 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.009 -6.718 4.806 12.978 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 -0.623 6.623 2 C 0.324 3.676 3 O -0.634 6.634 4 C -0.188 4.188 5 C 0.332 3.668 6 O -0.423 6.423 7 N -0.296 5.296 8 C 0.077 3.923 9 C -0.148 4.148 10 C -0.028 4.028 11 C -0.030 4.030 12 C -0.130 4.130 13 C 0.313 3.687 14 O -0.563 6.563 15 O -0.585 6.585 16 C -0.088 4.088 17 C -0.040 4.040 18 C -0.085 4.085 19 C -0.136 4.136 20 C -0.071 4.071 21 C -0.130 4.130 22 C -0.159 4.159 23 C -0.154 4.154 24 C -0.137 4.137 25 H 0.135 0.865 26 H 0.264 0.736 27 H 0.199 0.801 28 H 0.241 0.759 29 H 0.203 0.797 30 H 0.168 0.832 31 H 0.166 0.834 32 H 0.196 0.804 33 H 0.181 0.819 34 H 0.138 0.862 35 H 0.053 0.947 36 H 0.069 0.931 37 H 0.061 0.939 38 H 0.085 0.915 39 H 0.099 0.901 40 H 0.100 0.900 41 H 0.092 0.908 42 H 0.077 0.923 43 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges 8.557 -7.116 4.930 12.172 hybrid contribution 1.693 1.010 -1.512 2.484 sum 10.250 -6.106 3.418 12.411 Atomic orbital electron populations 1.90639 1.18971 1.90466 1.62190 1.18506 0.86380 0.86852 0.75862 1.90612 1.73859 1.35642 1.63292 1.22559 0.93098 1.01451 1.01660 1.20534 0.84610 0.77631 0.84030 1.90603 1.78123 1.46860 1.26674 1.43565 1.17867 1.40970 1.27157 1.18293 0.86836 0.95686 0.91449 1.21119 0.87874 1.03943 1.01892 1.18279 0.95163 0.97910 0.91493 1.21488 0.84997 0.94568 1.01947 1.21366 1.02617 1.02819 0.86233 1.28589 0.51912 1.09690 0.78484 1.93457 1.33698 1.96427 1.32737 1.93465 1.28984 1.96148 1.39887 1.21746 0.85203 0.97062 1.04804 1.17567 0.89850 1.04324 0.92216 1.20991 0.89145 0.96748 1.01642 1.21033 0.99857 0.99582 0.93157 1.21225 0.95015 0.93684 0.97193 1.22143 0.95736 0.95897 0.99262 1.22587 0.97508 0.93767 1.02073 1.22386 0.94123 0.98252 1.00687 1.22058 0.97839 0.93278 1.00525 0.86473 0.73571 0.80086 0.75866 0.79657 0.83159 0.83424 0.80383 0.81917 0.86216 0.94742 0.93060 0.93926 0.91494 0.90079 0.89953 0.90819 0.92312 0.92581 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 O -0.71 -44.72 14.99 19.05 0.29 -44.43 16 2 C 0.49 27.62 7.52 71.24 0.54 28.15 16 3 O -0.72 -43.05 15.92 19.03 0.30 -42.75 16 4 C -0.16 -7.07 1.96 -12.29 -0.02 -7.09 16 5 C 0.54 21.30 6.09 87.66 0.53 21.83 16 6 O -0.54 -22.14 12.39 -3.04 -0.04 -22.18 16 7 N -0.65 -21.33 4.59 -303.58 -1.39 -22.72 16 8 C 0.17 4.64 6.25 38.23 0.24 4.88 16 9 C -0.13 -2.14 9.69 22.67 0.22 -1.92 16 10 C -0.03 -0.40 5.74 -21.26 -0.12 -0.52 16 11 C -0.01 -0.11 9.73 22.30 0.22 0.11 16 12 C -0.11 -1.54 9.65 22.23 0.21 -1.33 16 13 C 0.32 7.06 9.78 22.86 0.22 7.29 16 14 O -0.73 -26.48 17.20 -127.47 -2.19 -28.67 16 15 O -0.75 -28.88 17.19 -127.47 -2.19 -31.07 16 16 C -0.07 -1.36 9.49 22.79 0.22 -1.15 16 17 C -0.04 -0.70 5.74 -21.28 -0.12 -0.82 16 18 C -0.07 -1.40 9.74 22.33 0.22 -1.18 16 19 C -0.12 -3.26 8.55 22.16 0.19 -3.08 16 20 C -0.05 -2.09 2.01 -10.07 -0.02 -2.11 16 21 C -0.09 -3.58 4.71 31.70 0.15 -3.43 16 22 C -0.12 -3.40 6.91 31.91 0.22 -3.18 16 23 C -0.12 -2.94 6.83 31.67 0.22 -2.72 16 24 C -0.10 -3.16 5.10 31.32 0.16 -3.00 16 25 H 0.12 4.42 8.13 -2.39 -0.02 4.40 16 26 H 0.42 13.25 7.99 -92.71 -0.74 12.51 16 27 H 0.18 1.69 8.06 -2.91 -0.02 1.67 16 28 H 0.22 -0.34 8.06 -2.91 -0.02 -0.36 16 29 H 0.19 2.28 7.73 -2.91 -0.02 2.25 16 30 H 0.33 10.60 8.90 -74.06 -0.66 9.94 16 31 H 0.33 11.11 8.90 -74.06 -0.66 10.45 16 32 H 0.18 3.48 7.73 -2.91 -0.02 3.46 16 33 H 0.16 2.64 8.06 -2.91 -0.02 2.62 16 34 H 0.12 4.10 6.40 -2.91 -0.02 4.08 16 35 H 0.03 1.58 8.12 -2.38 -0.02 1.56 16 36 H 0.05 2.04 7.77 -2.39 -0.02 2.03 16 37 H 0.04 1.89 7.37 -2.39 -0.02 1.87 16 38 H 0.07 1.78 8.14 -2.39 -0.02 1.76 16 39 H 0.08 1.92 8.14 -2.38 -0.02 1.90 16 40 H 0.08 1.70 8.14 -2.38 -0.02 1.68 16 41 H 0.07 1.66 8.14 -2.39 -0.02 1.65 16 42 H 0.06 1.89 8.14 -2.39 -0.02 1.87 16 43 H 0.06 1.76 6.95 -2.39 -0.02 1.74 16 Total: -1.00 -89.68 358.66 -4.34 -94.02 By element: Atomic # 1 Polarization: 69.45 SS G_CDS: -2.38 Total: 67.06 kcal Atomic # 6 Polarization: 27.47 SS G_CDS: 3.26 Total: 30.74 kcal Atomic # 7 Polarization: -21.33 SS G_CDS: -1.39 Total: -22.72 kcal Atomic # 8 Polarization: -165.27 SS G_CDS: -3.83 Total: -169.10 kcal Total: -89.68 -4.34 -94.02 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. REAL300009850701.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 37.640 kcal (2) G-P(sol) polarization free energy of solvation -89.680 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -52.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.344 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.024 kcal (6) G-S(sol) free energy of system = (1) + (5) -56.383 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.48 seconds