Wall clock time and date at job start Mon Jan 13 2020 19:07:45 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 1.46491 * 1 3 3 C 1.46503 * 120.00464 * 2 1 4 4 C 1.50702 * 109.46719 * 89.99812 * 3 2 1 5 5 C 1.38210 * 120.00249 * 270.27762 * 4 3 2 6 6 C 1.38250 * 120.00167 * 180.02562 * 5 4 3 7 7 C 1.38217 * 120.00104 * 359.97168 * 6 5 4 8 8 C 1.38259 * 119.99755 * 359.97438 * 7 6 5 9 Xx 1.81000 * 119.99833 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05961 * 81.65206 * 2 1 3 11 10 F 1.60998 * 90.00287 * 314.99908 * 9 8 7 12 11 F 1.61006 * 90.00017 * 134.99640 * 9 8 7 13 12 F 1.61002 * 90.00090 * 45.00083 * 9 8 7 14 13 F 1.60995 * 90.00215 * 224.99784 * 9 8 7 15 14 C 1.38209 * 119.99998 * 359.80943 * 8 7 6 16 15 C 1.34786 * 119.99857 * 180.02562 * 2 1 3 17 16 O 1.21276 * 120.00038 * 185.43511 * 16 2 1 18 17 C 1.50700 * 119.99832 * 5.43986 * 16 2 1 19 18 C 1.50708 * 110.01680 * 54.62072 * 18 16 2 20 19 O 1.21919 * 120.00240 * 51.06557 * 19 18 16 21 20 O 1.21926 * 119.99461 * 231.06870 * 19 18 16 22 21 C 1.54264 * 110.03362 * 176.06180 * 18 16 2 23 22 C 1.54887 * 104.19629 * 95.67369 * 22 18 16 24 23 C 1.54890 * 102.74835 * 37.94303 * 23 22 18 25 24 C 1.53871 * 110.03111 * 293.23083 * 18 16 2 26 25 H 1.09006 * 109.47437 * 95.37319 * 1 2 3 27 26 H 1.08992 * 109.47576 * 215.37699 * 1 2 3 28 27 H 1.09004 * 109.46996 * 335.38006 * 1 2 3 29 28 H 1.09000 * 109.47148 * 209.99667 * 3 2 1 30 29 H 1.09004 * 109.46802 * 330.00309 * 3 2 1 31 30 H 1.08001 * 119.99495 * 359.97107 * 5 4 3 32 31 H 1.08006 * 120.00392 * 179.97438 * 6 5 4 33 32 H 1.08001 * 120.00226 * 179.97438 * 7 6 5 34 33 H 1.08006 * 120.00249 * 180.02562 * 15 8 7 35 34 H 1.08998 * 110.48912 * 214.35371 * 22 18 16 36 35 H 1.09005 * 110.48140 * 336.99511 * 22 18 16 37 36 H 1.09000 * 110.75511 * 156.25662 * 23 22 18 38 37 H 1.09006 * 110.75738 * 279.63268 * 23 22 18 39 38 H 1.09003 * 110.48587 * 80.73496 * 24 23 22 40 39 H 1.08997 * 110.48635 * 203.37935 * 24 23 22 41 40 H 1.09002 * 110.03731 * 359.97438 * 25 18 16 42 41 H 1.09000 * 110.03454 * 121.43308 * 25 18 16 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 1.4649 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7037 1.4209 5 6 1.5246 2.4969 2.0744 6 6 1.7552 2.8964 3.3776 7 6 2.9096 2.5019 4.0273 8 6 3.8335 1.7075 3.3740 9 9 6.6898 0.7310 4.9817 10 9 5.5484 2.6912 4.7740 11 9 5.1429 -0.3083 3.6752 12 9 4.4843 0.8278 5.5353 13 9 6.2070 1.5551 2.9139 14 6 3.6008 1.3045 2.0726 15 6 2.1388 -1.1673 -0.0005 16 8 3.3475 -1.1697 0.0990 17 6 1.3903 -2.4694 -0.1248 18 6 0.5205 -2.4489 -1.3554 19 8 0.9975 -2.1401 -2.4341 20 8 -0.6603 -2.7412 -1.2721 21 6 2.3853 -3.6459 -0.1993 22 6 2.4832 -4.1536 1.2607 23 6 1.0272 -4.0126 1.7699 24 6 0.5268 -2.7025 1.1272 25 1 -0.3634 -0.0962 -1.0232 26 1 -0.3634 -0.8378 0.5949 27 1 -0.3633 0.9343 0.4281 28 1 3.1500 1.1383 -0.5138 29 1 1.6084 2.0284 -0.5138 30 1 0.6227 2.8054 1.5665 31 1 1.0333 3.5166 3.8882 32 1 3.0900 2.8143 5.0453 33 1 4.3223 0.6835 1.5623 34 1 2.0006 -4.4303 -0.8510 35 1 3.3583 -3.3009 -0.5494 36 1 2.8024 -5.1954 1.2868 37 1 3.1585 -3.5267 1.8432 38 1 0.4231 -4.8563 1.4363 39 1 1.0091 -3.9355 2.8570 40 1 0.6494 -1.8741 1.8250 41 1 -0.5213 -2.8018 0.8448 RHF calculation, no. of doubly occupied orbitals= 68 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947756.mol2 42 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 19:07:45 Heat of formation + Delta-G solvation = 201.384739 kcal Electronic energy + Delta-G solvation = -36328.071251 eV Core-core repulsion = 30602.361333 eV Total energy + Delta-G solvation = -5725.709918 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 20.47 seconds Orbital eigenvalues (eV) -44.37434 -44.24744 -44.15486 -44.06204 -43.56349 -42.06589 -41.03116 -39.30649 -37.67786 -36.76603 -34.87923 -33.56426 -32.40132 -30.56540 -29.71493 -28.38635 -27.01396 -23.96381 -23.37568 -22.66546 -21.79741 -21.15738 -19.42411 -18.25067 -17.91474 -17.45984 -17.05816 -16.86879 -16.53329 -15.92947 -15.64780 -15.57932 -15.37500 -15.13492 -15.12266 -14.99866 -14.83507 -14.73244 -14.49836 -14.32444 -14.21693 -14.15233 -14.12913 -13.91368 -13.89833 -13.80308 -13.67814 -13.59359 -13.38811 -13.30372 -13.07623 -12.92622 -12.73214 -12.44831 -12.25687 -12.13203 -11.96945 -11.88342 -11.84539 -11.55966 -11.46146 -10.96858 -10.73079 -10.51673 -10.21519 -10.20709 -9.82428 -9.47997 -5.25224 -4.80740 -3.07931 -0.66284 -0.46989 1.54252 1.77160 2.25481 2.70754 2.91866 2.98916 3.40725 3.53124 3.62520 3.65790 3.69291 3.77661 3.87255 4.06075 4.26679 4.27644 4.37435 4.41780 4.42978 4.47381 4.53561 4.61469 4.68458 4.71589 4.74427 4.79051 4.90774 4.96056 4.97624 5.03665 5.11650 5.14624 5.17285 5.32582 5.40410 5.54240 6.18257 7.08932 8.00609 8.37575 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.013462 B = 0.004121 C = 0.003651 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2079.386503 B = 6792.290272 C = 7668.066246 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.070 3.930 2 N -0.608 5.608 3 C 0.147 3.853 4 C -0.049 4.049 5 C -0.063 4.063 6 C -0.027 4.027 7 C -0.107 4.107 8 C 0.325 3.675 9 F -0.218 7.218 10 F -0.153 7.153 11 F -0.166 7.166 12 F -0.157 7.157 13 F -0.175 7.175 14 C -0.116 4.116 15 C 0.545 3.455 16 O -0.571 6.571 17 C -0.155 4.155 18 C 0.509 3.491 19 O -0.733 6.733 20 O -0.705 6.705 21 C -0.095 4.095 22 C -0.112 4.112 23 C -0.116 4.116 24 C -0.098 4.098 25 H 0.027 0.973 26 H 0.073 0.927 27 H 0.135 0.865 28 H 0.076 0.924 29 H 0.156 0.844 30 H 0.218 0.782 31 H 0.241 0.759 32 H 0.197 0.803 33 H 0.149 0.851 34 H 0.045 0.955 35 H 0.056 0.944 36 H 0.084 0.916 37 H 0.060 0.940 38 H 0.067 0.933 39 H 0.091 0.909 40 H 0.073 0.927 41 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.055 16.980 13.040 22.249 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 -0.072 4.072 2 N -0.339 5.339 3 C 0.025 3.975 4 C -0.051 4.051 5 C -0.080 4.080 6 C -0.043 4.043 7 C -0.124 4.124 8 C 0.321 3.679 9 F -0.218 7.218 10 F -0.152 7.152 11 F -0.165 7.165 12 F -0.156 7.156 13 F -0.174 7.174 14 C -0.135 4.135 15 C 0.334 3.666 16 O -0.450 6.450 17 C -0.160 4.160 18 C 0.346 3.654 19 O -0.651 6.651 20 O -0.621 6.621 21 C -0.133 4.133 22 C -0.150 4.150 23 C -0.154 4.154 24 C -0.136 4.136 25 H 0.046 0.954 26 H 0.091 0.909 27 H 0.153 0.847 28 H 0.095 0.905 29 H 0.173 0.827 30 H 0.234 0.766 31 H 0.257 0.743 32 H 0.214 0.786 33 H 0.166 0.834 34 H 0.064 0.936 35 H 0.074 0.926 36 H 0.103 0.897 37 H 0.079 0.921 38 H 0.086 0.914 39 H 0.110 0.890 40 H 0.091 0.909 41 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -5.727 16.993 12.696 21.972 hybrid contribution 2.169 -1.230 0.043 2.493 sum -3.559 15.764 12.738 20.577 Atomic orbital electron populations 1.22237 0.77285 1.05854 1.01831 1.47757 1.08168 1.04670 1.73295 1.20753 0.99727 0.86156 0.90818 1.20649 0.89324 0.97700 0.97382 1.22379 0.99189 0.91777 0.94651 1.22262 0.91021 0.97660 0.93362 1.22539 0.88842 0.95318 1.05723 1.27897 0.53618 1.02427 0.84006 2.00000 1.79725 1.49096 1.92973 1.99919 1.96571 1.23662 1.95059 1.99923 1.71312 1.45468 1.99786 1.99920 1.57377 1.73645 1.84659 1.99919 1.90155 1.59403 1.67930 1.21883 0.99761 1.01386 0.90441 1.20322 0.86989 0.86018 0.73221 1.90557 1.15302 1.87722 1.51444 1.22519 0.98403 0.93935 1.01148 1.18161 0.85385 0.75795 0.86042 1.90639 1.79792 1.61179 1.33493 1.90568 1.21201 1.61055 1.89300 1.22043 0.97457 0.95259 0.98583 1.22456 0.97585 1.01306 0.93629 1.22372 0.95122 0.97122 1.00742 1.22125 1.00158 0.98530 0.92765 0.95440 0.90860 0.84726 0.90547 0.82685 0.76569 0.74270 0.78581 0.83361 0.93605 0.92559 0.89722 0.92116 0.91394 0.89015 0.90886 0.89963 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 328. 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 0.07 1.96 8.86 127.77 1.13 3.09 16 2 N -0.61 -19.34 2.85 -851.13 -2.42 -21.76 16 3 C 0.15 3.09 5.47 85.63 0.47 3.55 16 4 C -0.05 -0.74 5.46 -19.86 -0.11 -0.85 16 5 C -0.06 -0.16 9.70 22.27 0.22 0.05 16 6 C -0.03 0.01 10.05 22.27 0.22 0.23 16 7 C -0.11 -1.08 8.62 22.27 0.19 -0.89 16 8 C 0.32 7.41 4.82 22.27 0.11 7.51 16 9 F -0.22 -10.03 16.66 44.97 0.75 -9.28 16 10 F -0.15 -5.10 15.32 44.97 0.69 -4.41 16 11 F -0.17 -7.11 15.30 44.97 0.69 -6.42 16 12 F -0.16 -5.45 15.31 44.97 0.69 -4.77 16 13 F -0.18 -7.04 15.32 44.97 0.69 -6.35 16 14 C -0.12 -2.77 8.13 22.27 0.18 -2.58 16 15 C 0.54 23.58 6.02 87.66 0.53 24.11 16 16 O -0.57 -26.88 14.24 -3.02 -0.04 -26.93 16 17 C -0.15 -7.30 0.55 -52.95 -0.03 -7.33 16 18 C 0.51 30.19 4.26 71.24 0.30 30.50 16 19 O -0.73 -49.88 17.71 19.06 0.34 -49.55 16 20 O -0.70 -44.02 15.90 19.04 0.30 -43.71 16 21 C -0.10 -4.42 5.67 31.67 0.18 -4.24 16 22 C -0.11 -4.09 6.91 31.88 0.22 -3.87 16 23 C -0.12 -3.85 6.83 31.67 0.22 -3.64 16 24 C -0.10 -3.74 4.16 31.32 0.13 -3.61 16 25 H 0.03 1.02 7.33 -2.38 -0.02 1.00 16 26 H 0.07 2.32 4.26 -2.39 -0.01 2.31 16 27 H 0.13 1.70 8.03 -2.39 -0.02 1.68 16 28 H 0.08 2.06 7.45 -2.39 -0.02 2.04 16 29 H 0.16 1.69 8.02 -2.38 -0.02 1.67 16 30 H 0.22 -1.43 8.06 -2.91 -0.02 -1.46 16 31 H 0.24 -2.75 8.06 -2.91 -0.02 -2.77 16 32 H 0.20 1.46 7.40 -2.91 -0.02 1.44 16 33 H 0.15 4.87 6.72 -2.91 -0.02 4.85 16 34 H 0.05 2.22 7.85 -2.39 -0.02 2.20 16 35 H 0.06 2.78 6.90 -2.38 -0.02 2.77 16 36 H 0.08 2.66 8.14 -2.39 -0.02 2.64 16 37 H 0.06 2.26 8.14 -2.38 -0.02 2.24 16 38 H 0.07 2.23 8.14 -2.39 -0.02 2.21 16 39 H 0.09 2.45 8.14 -2.39 -0.02 2.43 16 40 H 0.07 2.36 6.95 -2.39 -0.02 2.34 16 41 H 0.08 3.42 6.02 -2.39 -0.01 3.40 16 Total: -1.00 -105.47 349.73 5.32 -100.15 By element: Atomic # 1 Polarization: 31.30 SS G_CDS: -0.32 Total: 30.99 kcal Atomic # 6 Polarization: 38.08 SS G_CDS: 3.96 Total: 42.04 kcal Atomic # 7 Polarization: -19.34 SS G_CDS: -2.42 Total: -21.76 kcal Atomic # 8 Polarization: -120.78 SS G_CDS: 0.60 Total: -120.18 kcal Atomic # 9 Polarization: -34.73 SS G_CDS: 3.50 Total: -31.23 kcal Total: -105.47 5.32 -100.15 kcal The number of atoms in the molecule is 41 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. REAL300005947756.mol2 42 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 301.537 kcal (2) G-P(sol) polarization free energy of solvation -105.473 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.063 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.152 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.385 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.47 seconds