Wall clock time and date at job start Mon Jan 13 2020 19:40:46 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 N 1.46500 * 1 3 3 C 1.46508 * 119.99906 * 2 1 4 4 C 1.50699 * 109.46899 * 90.00045 * 3 2 1 5 5 C 1.38210 * 120.00399 * 270.27210 * 4 3 2 6 6 C 1.38254 * 120.00233 * 180.02562 * 5 4 3 7 7 C 1.38213 * 120.00021 * 359.97330 * 6 5 4 8 8 C 1.38255 * 119.99796 * 359.97438 * 7 6 5 9 Xx 1.81000 * 119.99899 * 179.97438 * 8 7 6 10 9 F 7.25611 * 136.06030 * 81.64897 * 2 1 3 11 10 F 1.61001 * 89.99944 * 314.99635 * 9 8 7 12 11 F 1.61000 * 90.00216 * 134.99320 * 9 8 7 13 12 F 1.61001 * 89.99911 * 44.99732 * 9 8 7 14 13 F 1.61001 * 90.00089 * 224.99732 * 9 8 7 15 14 C 1.38216 * 120.00438 * 359.80618 * 8 7 6 16 15 C 1.34771 * 120.00127 * 180.02562 * 2 1 3 17 16 O 1.21589 * 120.00236 * 185.79618 * 16 2 1 18 17 C 1.47456 * 119.99850 * 5.79776 * 16 2 1 19 18 C 1.37952 * 125.86141 * 7.23668 * 18 16 2 20 19 C 1.39393 * 107.49243 * 180.02562 * 19 18 16 21 20 C 1.38124 * 107.41410 * 359.97438 * 20 19 18 22 21 C 1.46905 * 125.93604 * 180.02562 * 21 20 19 23 22 O 1.22382 * 119.99636 * 359.97180 * 22 21 20 24 23 O 1.22383 * 120.00212 * 179.97438 * 22 21 20 25 24 N 1.36551 * 125.86281 * 186.92755 * 18 16 2 26 25 C 1.46503 * 125.65641 * 0.22863 * 25 18 16 27 26 H 1.09001 * 109.47249 * 95.88895 * 1 2 3 28 27 H 1.08996 * 109.47065 * 215.89331 * 1 2 3 29 28 H 1.09003 * 109.46892 * 335.88704 * 1 2 3 30 29 H 1.08993 * 109.46681 * 210.00335 * 3 2 1 31 30 H 1.08999 * 109.46656 * 330.00048 * 3 2 1 32 31 H 1.08000 * 119.99352 * 359.97438 * 5 4 3 33 32 H 1.07998 * 119.99924 * 179.97438 * 6 5 4 34 33 H 1.07994 * 120.00190 * 179.97438 * 7 6 5 35 34 H 1.07991 * 120.00526 * 180.02562 * 15 8 7 36 35 H 1.07991 * 126.25379 * 359.97438 * 19 18 16 37 36 H 1.07997 * 126.29817 * 179.97438 * 20 19 18 38 37 H 1.09001 * 109.47034 * 273.00880 * 26 25 18 39 38 H 1.09004 * 109.47209 * 33.00408 * 26 25 18 40 39 H 1.08998 * 109.47205 * 153.00345 * 26 25 18 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0743 6 6 1.7553 2.8965 3.3777 7 6 2.9098 2.5022 4.0273 8 6 3.8336 1.7077 3.3739 9 9 6.6899 0.7313 4.9816 10 9 5.5485 2.6916 4.7737 11 9 5.1430 -0.3080 3.6752 12 9 4.4845 0.8282 5.5351 13 9 6.2070 1.5555 2.9136 14 6 3.6009 1.3046 2.0725 15 6 2.1389 -1.1671 -0.0005 16 8 3.3501 -1.1699 0.1058 17 6 1.4073 -2.4408 -0.1301 18 6 0.0605 -2.5757 -0.3970 19 6 -0.2244 -3.9397 -0.4357 20 6 0.9553 -4.6155 -0.1919 21 6 1.1184 -6.0745 -0.1407 22 8 0.1534 -6.8048 -0.3232 23 8 2.2191 -6.5598 0.0843 24 7 1.9476 -3.6893 -0.0124 25 6 3.3539 -3.9882 0.2692 26 1 -0.3634 -0.1054 -1.0222 27 1 -0.3633 -0.8325 0.6025 28 1 -0.3633 0.9380 0.4199 29 1 3.1498 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5138 31 1 0.6227 2.8055 1.5665 32 1 1.0334 3.5167 3.8881 33 1 3.0902 2.8145 5.0452 34 1 4.3223 0.6837 1.5623 35 1 -0.6443 -1.7715 -0.5475 36 1 -1.1900 -4.3861 -0.6220 37 1 3.9133 -4.0180 -0.6659 38 1 3.7676 -3.2140 0.9155 39 1 3.4273 -4.9548 0.7675 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947780.mol2 40 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 19:40:46 Heat of formation + Delta-G solvation = 269.287190 kcal Electronic energy + Delta-G solvation = -36002.274752 eV Core-core repulsion = 30113.168732 eV Total energy + Delta-G solvation = -5889.106020 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.106 amu Computer time = 43.95 seconds Orbital eigenvalues (eV) -44.41538 -44.27018 -44.22237 -44.12344 -43.55674 -42.53121 -41.34345 -40.17150 -39.08304 -37.03422 -35.23925 -34.01279 -33.21657 -32.37844 -30.62078 -28.59944 -27.63064 -27.06973 -24.41493 -23.82544 -22.61476 -21.95642 -20.51586 -19.94260 -18.29686 -18.05178 -17.47717 -17.15559 -17.08928 -16.79144 -16.38460 -15.80036 -15.65328 -15.43232 -15.26202 -15.24380 -15.02422 -15.00341 -14.84840 -14.81296 -14.61813 -14.40869 -14.22280 -14.18725 -14.12215 -14.03801 -13.92634 -13.87969 -13.84292 -13.65078 -13.61963 -13.33145 -13.23147 -13.16975 -12.97760 -12.72545 -12.32404 -12.05520 -11.96516 -11.43453 -11.19573 -10.71367 -10.58522 -10.52616 -10.45065 -10.03641 -9.93181 -9.68060 -9.14168 -5.28956 -4.83423 -3.03043 -0.64783 -0.46647 0.28856 1.43269 1.50295 1.97139 2.26186 2.34059 2.72506 3.01111 3.36613 3.41362 3.50577 3.56758 3.71338 3.91926 3.92598 4.01075 4.21950 4.25543 4.35290 4.37810 4.43121 4.50717 4.60407 4.63508 4.69288 4.78034 4.89110 4.95725 5.04721 5.12944 5.21062 5.21994 5.46173 5.79032 5.99412 6.17338 6.23052 7.00031 7.69615 8.10666 Molecular weight = 365.11amu Principal moments of inertia in cm(-1) A = 0.011744 B = 0.003252 C = 0.002786 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2383.569816 B = 8606.885048 C =10047.792135 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.041 3.959 2 N -0.590 5.590 3 C 0.154 3.846 4 C -0.052 4.052 5 C -0.055 4.055 6 C -0.031 4.031 7 C -0.112 4.112 8 C 0.312 3.688 9 F -0.223 7.223 10 F -0.149 7.149 11 F -0.170 7.170 12 F -0.165 7.165 13 F -0.165 7.165 14 C -0.117 4.117 15 C 0.588 3.412 16 O -0.577 6.577 17 C -0.069 4.069 18 C -0.144 4.144 19 C -0.169 4.169 20 C -0.060 4.060 21 C 0.528 3.472 22 O -0.711 6.711 23 O -0.721 6.721 24 N -0.393 5.393 25 C 0.081 3.919 26 H 0.088 0.912 27 H 0.079 0.921 28 H 0.132 0.868 29 H 0.083 0.917 30 H 0.179 0.821 31 H 0.232 0.768 32 H 0.236 0.764 33 H 0.184 0.816 34 H 0.146 0.854 35 H 0.224 0.776 36 H 0.148 0.852 37 H 0.069 0.931 38 H 0.092 0.908 39 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.177 37.322 1.453 38.986 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 -0.099 4.099 2 N -0.321 5.321 3 C 0.033 3.967 4 C -0.053 4.053 5 C -0.072 4.072 6 C -0.047 4.047 7 C -0.130 4.130 8 C 0.308 3.692 9 F -0.223 7.223 10 F -0.148 7.148 11 F -0.169 7.169 12 F -0.164 7.164 13 F -0.163 7.163 14 C -0.135 4.135 15 C 0.378 3.622 16 O -0.458 6.458 17 C -0.185 4.185 18 C -0.168 4.168 19 C -0.194 4.194 20 C -0.179 4.179 21 C 0.367 3.633 22 O -0.627 6.627 23 O -0.639 6.639 24 N -0.066 5.066 25 C -0.061 4.061 26 H 0.106 0.894 27 H 0.098 0.902 28 H 0.150 0.850 29 H 0.101 0.899 30 H 0.196 0.804 31 H 0.248 0.752 32 H 0.252 0.748 33 H 0.201 0.799 34 H 0.164 0.836 35 H 0.240 0.760 36 H 0.166 0.834 37 H 0.088 0.912 38 H 0.111 0.889 39 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -10.159 36.828 1.547 38.234 hybrid contribution 2.471 -1.850 0.866 3.206 sum -7.688 34.978 2.413 35.894 Atomic orbital electron populations 1.22990 0.75773 1.06692 1.04434 1.47483 1.09041 1.03108 1.72432 1.20927 1.00505 0.85622 0.89664 1.20870 0.88624 0.97559 0.98269 1.22482 0.99471 0.91295 0.93967 1.22285 0.90647 0.97684 0.94111 1.22421 0.89437 0.95876 1.05246 1.27996 0.54606 1.02498 0.84139 1.99999 1.96636 1.82150 1.43533 1.99917 1.89766 1.55393 1.69731 1.99926 1.98774 1.70821 1.47331 1.99916 1.74068 1.90642 1.51726 1.99923 1.95615 1.96674 1.24124 1.21966 1.00025 1.01344 0.90156 1.17244 0.85648 0.83418 0.75923 1.90764 1.15361 1.87612 1.52056 1.20652 0.94983 0.85100 1.17744 1.22597 0.93131 0.96517 1.04600 1.21582 0.96522 0.94489 1.06810 1.23164 0.90136 0.93696 1.10870 1.16551 0.85273 0.85315 0.76156 1.90708 1.46408 1.62890 1.62699 1.90671 1.32381 1.79035 1.61841 1.43928 1.08429 1.05278 1.49004 1.22104 0.78412 1.03116 1.02456 0.89402 0.90228 0.84975 0.89881 0.80394 0.75206 0.74812 0.79861 0.83624 0.76040 0.83404 0.91211 0.88915 0.90463 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 707. 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 0.04 0.11 8.64 127.77 1.10 1.22 16 2 N -0.59 -7.10 2.86 -855.03 -2.44 -9.54 16 3 C 0.15 0.70 5.46 85.63 0.47 1.17 16 4 C -0.05 -0.25 5.46 -19.87 -0.11 -0.36 16 5 C -0.06 0.35 9.70 22.27 0.22 0.57 16 6 C -0.03 0.16 10.05 22.27 0.22 0.39 16 7 C -0.11 -0.80 8.62 22.27 0.19 -0.61 16 8 C 0.31 6.04 4.82 22.27 0.11 6.15 16 9 F -0.22 -10.26 16.66 44.97 0.75 -9.51 16 10 F -0.15 -4.77 15.32 44.97 0.69 -4.08 16 11 F -0.17 -7.15 15.30 44.97 0.69 -6.46 16 12 F -0.16 -5.77 15.31 44.97 0.69 -5.09 16 13 F -0.16 -6.16 15.32 44.97 0.69 -5.47 16 14 C -0.12 -2.01 8.12 22.27 0.18 -1.83 16 15 C 0.59 16.30 7.63 86.67 0.66 16.96 16 16 O -0.58 -20.17 13.56 -4.00 -0.05 -20.23 16 17 C -0.07 -2.45 6.71 40.77 0.27 -2.17 16 18 C -0.14 -4.26 8.71 22.48 0.20 -4.06 16 19 C -0.17 -7.24 10.61 22.52 0.24 -7.00 16 20 C -0.06 -3.31 6.86 40.59 0.28 -3.03 16 21 C 0.53 36.49 8.04 70.09 0.56 37.05 16 22 O -0.71 -52.35 17.78 17.50 0.31 -52.04 16 23 O -0.72 -53.03 15.42 17.49 0.27 -52.76 16 24 N -0.39 -18.69 3.17 -520.57 -1.65 -20.34 16 25 C 0.08 3.82 9.93 127.77 1.27 5.09 16 26 H 0.09 0.07 7.34 -2.39 -0.02 0.05 16 27 H 0.08 0.62 5.31 -2.39 -0.01 0.61 16 28 H 0.13 -1.16 8.03 -2.39 -0.02 -1.18 16 29 H 0.08 0.88 7.45 -2.39 -0.02 0.86 16 30 H 0.18 -1.44 8.02 -2.39 -0.02 -1.46 16 31 H 0.23 -4.18 8.06 -2.91 -0.02 -4.20 16 32 H 0.24 -3.67 8.06 -2.91 -0.02 -3.69 16 33 H 0.18 1.16 7.40 -2.91 -0.02 1.14 16 34 H 0.15 3.79 6.71 -2.91 -0.02 3.77 16 35 H 0.22 3.40 4.33 -2.92 -0.01 3.39 16 36 H 0.15 6.03 8.06 -2.91 -0.02 6.00 16 37 H 0.07 3.17 8.14 -2.39 -0.02 3.15 16 38 H 0.09 4.07 6.62 -2.39 -0.02 4.05 16 39 H 0.08 4.16 6.06 -2.39 -0.01 4.15 16 Total: -1.00 -124.89 349.64 5.54 -119.35 By element: Atomic # 1 Polarization: 16.90 SS G_CDS: -0.26 Total: 16.64 kcal Atomic # 6 Polarization: 43.67 SS G_CDS: 5.86 Total: 49.53 kcal Atomic # 7 Polarization: -25.79 SS G_CDS: -4.09 Total: -29.88 kcal Atomic # 8 Polarization: -125.55 SS G_CDS: 0.53 Total: -125.02 kcal Atomic # 9 Polarization: -34.11 SS G_CDS: 3.50 Total: -30.61 kcal Total: -124.89 5.54 -119.35 kcal The number of atoms in the molecule is 39 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. REAL300005947780.mol2 40 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 388.636 kcal (2) G-P(sol) polarization free energy of solvation -124.889 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 263.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.541 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.348 kcal (6) G-S(sol) free energy of system = (1) + (5) 269.287 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.95 seconds