Wall clock time and date at job start Fri Jan 17 2020 00:46:31 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 C 1.50706 * 1 3 3 C 1.37826 * 126.73255 * 2 1 4 4 C 1.46131 * 126.10004 * 0.02901 * 3 2 1 5 5 O 1.22492 * 119.99636 * 359.97438 * 4 3 2 6 6 O 1.22489 * 119.99787 * 179.97438 * 4 3 2 7 7 O 1.34999 * 107.79861 * 180.02562 * 3 2 1 8 8 C 1.33815 * 109.43520 * 359.97438 * 7 3 2 9 9 C 1.50699 * 125.48956 * 180.02562 * 8 7 3 10 10 N 1.46900 * 109.47309 * 269.98038 * 9 8 7 11 11 C 1.46902 * 110.99989 * 66.04418 * 10 9 8 12 12 C 1.46899 * 111.00281 * 189.99647 * 10 9 8 13 13 C 1.50700 * 109.47290 * 170.00052 * 12 10 9 14 14 C 1.38214 * 119.99887 * 270.27599 * 13 12 10 15 15 C 1.38253 * 120.00322 * 180.02562 * 14 13 12 16 16 C 1.38219 * 119.99602 * 359.97438 * 15 14 13 17 17 C 1.38261 * 119.99864 * 359.97353 * 16 15 14 18 Xx 1.81005 * 119.99592 * 179.97438 * 17 16 15 19 18 F 9.60699 * 127.49169 * 65.10495 * 7 1 2 20 19 F 1.60995 * 90.00259 * 315.00613 * 18 17 16 21 20 F 1.61007 * 89.99667 * 135.00376 * 18 17 16 22 21 F 1.60998 * 89.99885 * 45.00605 * 18 17 16 23 22 F 1.61000 * 89.99672 * 225.00368 * 18 17 16 24 23 C 1.38204 * 120.00123 * 359.82205 * 17 16 15 25 24 C 1.35231 * 109.02595 * 359.72744 * 8 7 3 26 25 H 1.09001 * 109.46953 * 270.30586 * 1 2 3 27 26 H 1.09000 * 109.47318 * 30.30184 * 1 2 3 28 27 H 1.09000 * 109.47161 * 150.30815 * 1 2 3 29 28 H 1.09001 * 109.46993 * 29.97853 * 9 8 7 30 29 H 1.09001 * 109.47541 * 149.97717 * 9 8 7 31 30 H 1.09003 * 109.46871 * 60.00226 * 11 10 9 32 31 H 1.08997 * 109.46932 * 179.97438 * 11 10 9 33 32 H 1.09003 * 109.47177 * 300.00375 * 11 10 9 34 33 H 1.08997 * 109.47261 * 290.00464 * 12 10 9 35 34 H 1.09004 * 109.47033 * 50.00015 * 12 10 9 36 35 H 1.07999 * 119.99833 * 359.97340 * 14 13 12 37 36 H 1.07993 * 120.00208 * 179.97438 * 15 14 13 38 37 H 1.08001 * 120.00001 * 179.97438 * 16 15 14 39 38 H 1.08004 * 120.00204 * 179.97438 * 24 17 16 40 39 H 1.07999 * 126.39895 * 180.02562 * 25 8 7 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 6 1.5071 0.0000 0.0000 3 6 2.3314 1.1046 0.0000 4 6 1.9000 2.5008 0.0006 5 8 0.7057 2.7728 0.0007 6 8 2.7328 3.3990 0.0010 7 8 3.6083 0.6665 -0.0006 8 6 3.6200 -0.6716 -0.0004 9 6 4.8547 -1.5357 -0.0003 10 7 5.2555 -1.8171 -1.3853 11 6 5.6877 -0.5902 -2.0679 12 6 6.3060 -2.8429 -1.4312 13 6 6.5177 -3.2816 -2.8573 14 6 5.7832 -4.3327 -3.3733 15 6 5.9778 -4.7356 -4.6814 16 6 6.9064 -4.0868 -5.4734 17 6 7.6403 -3.0347 -4.9576 18 9 9.9412 -1.4327 -6.9131 19 9 9.4038 -3.6070 -6.5168 20 9 8.3097 -0.7643 -5.4726 21 9 7.7975 -2.1482 -7.2065 22 9 9.9160 -2.2232 -4.7827 23 6 7.4427 -2.6293 -3.6512 24 6 2.3455 -1.1236 0.0064 25 1 -0.3633 0.0055 1.0277 26 1 -0.3634 0.8872 -0.5185 27 1 -0.3633 -0.8927 -0.5090 28 1 5.6628 -1.0146 0.5131 29 1 4.6422 -2.4729 0.5140 30 1 6.5379 -0.1601 -1.5384 31 1 5.9793 -0.8271 -3.0910 32 1 4.8669 0.1270 -2.0804 33 1 7.2343 -2.4303 -1.0364 34 1 6.0039 -3.6995 -0.8286 35 1 5.0580 -4.8398 -2.7543 36 1 5.4042 -5.5571 -5.0844 37 1 7.0587 -4.4018 -6.4952 38 1 8.0163 -1.8077 -3.2481 39 1 2.0321 -2.1571 0.0087 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300018534623.mol2 40 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 00:46:31 Heat of formation + Delta-G solvation = 254.292196 kcal Electronic energy + Delta-G solvation = -33309.362222 eV Core-core repulsion = 27613.258022 eV Total energy + Delta-G solvation = -5696.104200 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 39.11 seconds Orbital eigenvalues (eV) -44.60136 -44.33336 -43.93319 -43.77821 -43.55264 -43.38742 -41.26211 -39.48071 -38.40595 -35.51199 -34.44568 -33.72014 -32.39197 -31.57974 -28.58297 -28.54753 -27.65234 -24.48687 -23.88614 -22.20919 -21.98687 -21.71768 -20.09672 -18.15930 -17.78492 -17.58761 -17.16447 -16.64618 -16.55589 -16.09759 -15.83011 -15.65678 -15.32020 -15.26827 -15.11332 -14.95231 -14.88539 -14.77326 -14.39051 -14.25918 -14.23536 -14.13311 -14.04394 -13.96700 -13.91531 -13.66782 -13.52343 -13.42783 -13.33779 -13.21556 -13.18119 -13.12122 -12.87018 -12.64738 -12.61191 -12.56315 -12.27579 -12.09104 -11.12736 -10.66441 -10.59981 -10.57353 -10.50322 -10.38585 -10.13510 -9.56251 -9.15809 -5.30921 -4.84623 -2.95572 -0.58991 -0.43540 0.44295 1.55548 1.96912 2.12212 2.73306 2.94102 3.09849 3.27928 3.45421 3.55290 3.66885 3.73077 3.93239 4.02972 4.08388 4.19914 4.23430 4.31382 4.40892 4.49886 4.51603 4.65875 4.69920 4.72991 4.78076 4.85330 4.86730 4.94643 5.04194 5.04938 5.22246 5.25361 5.40874 5.67811 5.77581 5.89985 6.28326 7.60713 8.07188 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.014904 B = 0.002593 C = 0.002420 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1878.207186 B =10794.166839 C =11569.520332 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.077 4.077 2 C -0.139 4.139 3 C -0.129 4.129 4 C 0.541 3.459 5 O -0.688 6.688 6 O -0.728 6.728 7 O -0.180 6.180 8 C -0.018 4.018 9 C 0.144 3.856 10 N -0.530 5.530 11 C 0.015 3.985 12 C 0.087 3.913 13 C -0.020 4.020 14 C -0.056 4.056 15 C -0.036 4.036 16 C -0.117 4.117 17 C 0.341 3.659 18 F -0.083 7.083 19 F -0.207 7.207 20 F -0.128 7.128 21 F -0.207 7.207 22 F -0.259 7.259 23 C -0.127 4.127 24 C -0.185 4.185 25 H 0.068 0.932 26 H 0.046 0.954 27 H 0.099 0.901 28 H 0.055 0.945 29 H 0.162 0.838 30 H 0.033 0.967 31 H 0.078 0.922 32 H 0.035 0.965 33 H 0.066 0.934 34 H 0.158 0.842 35 H 0.214 0.786 36 H 0.227 0.773 37 H 0.182 0.818 38 H 0.162 0.838 39 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.204 -32.376 -4.456 33.695 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 -0.134 4.134 2 C -0.141 4.141 3 C -0.181 4.181 4 C 0.380 3.620 5 O -0.605 6.605 6 O -0.646 6.646 7 O -0.076 6.076 8 C -0.070 4.070 9 C 0.018 3.982 10 N -0.254 5.254 11 C -0.134 4.134 12 C -0.038 4.038 13 C -0.021 4.021 14 C -0.073 4.073 15 C -0.053 4.053 16 C -0.134 4.134 17 C 0.337 3.663 18 F -0.082 7.082 19 F -0.206 7.206 20 F -0.127 7.127 21 F -0.205 7.205 22 F -0.257 7.257 23 C -0.145 4.145 24 C -0.204 4.204 25 H 0.087 0.913 26 H 0.065 0.935 27 H 0.117 0.883 28 H 0.074 0.926 29 H 0.179 0.821 30 H 0.052 0.948 31 H 0.096 0.904 32 H 0.054 0.946 33 H 0.084 0.916 34 H 0.176 0.824 35 H 0.231 0.769 36 H 0.243 0.757 37 H 0.199 0.801 38 H 0.179 0.821 39 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 7.911 -31.972 -4.658 33.264 hybrid contribution 1.954 2.358 -0.756 3.154 sum 9.866 -29.614 -5.414 31.680 Atomic orbital electron populations 1.20237 0.88076 1.02724 1.02341 1.21392 0.98287 0.91669 1.02785 1.24799 0.81252 0.98902 1.13162 1.16077 0.85728 0.84169 0.76033 1.90741 1.21378 1.85278 1.63100 1.90749 1.59317 1.51275 1.63270 1.84033 1.29524 1.23693 1.70366 1.23406 0.99031 0.80215 1.04350 1.20787 0.89582 0.98266 0.89578 1.62023 1.39022 1.09351 1.14985 1.22479 0.99037 0.92116 0.99732 1.21468 0.94521 0.97407 0.90427 1.20141 0.92035 0.94480 0.95447 1.22326 0.95972 0.93225 0.95773 1.22158 0.92486 0.98868 0.91762 1.22342 0.94164 0.91092 1.05849 1.27515 0.72097 0.89849 0.76828 1.99964 1.90345 1.34555 1.83380 1.99913 1.94398 1.33053 1.93207 1.99949 1.67430 1.97739 1.47573 1.99932 1.97483 1.58756 1.64364 1.99926 1.81544 1.63406 1.80855 1.21941 1.00993 1.03504 0.88030 1.21640 0.90310 1.00088 1.08394 0.91344 0.93499 0.88264 0.92635 0.82079 0.94822 0.90366 0.94585 0.91586 0.82441 0.76880 0.75653 0.80066 0.82069 0.78496 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 -0.08 -3.00 9.83 71.24 0.70 -2.30 16 2 C -0.14 -6.08 6.24 -19.48 -0.12 -6.20 16 3 C -0.13 -7.26 7.18 24.22 0.17 -7.09 16 4 C 0.54 38.11 8.02 69.87 0.56 38.67 16 5 O -0.69 -49.75 15.70 17.12 0.27 -49.48 16 6 O -0.73 -56.24 18.01 20.06 0.36 -55.88 16 7 O -0.18 -8.72 10.04 0.26 0.00 -8.72 16 8 C -0.02 -0.58 5.87 24.99 0.15 -0.44 16 9 C 0.14 2.44 5.49 85.56 0.47 2.91 16 10 N -0.53 -7.64 4.74 -931.64 -4.42 -12.06 16 11 C 0.01 0.35 9.03 127.69 1.15 1.50 16 12 C 0.09 0.37 5.12 85.56 0.44 0.80 16 13 C -0.02 -0.09 4.89 -19.87 -0.10 -0.19 16 14 C -0.06 0.15 9.70 22.27 0.22 0.37 16 15 C -0.04 0.10 10.05 22.27 0.22 0.32 16 16 C -0.12 -0.88 8.62 22.27 0.19 -0.68 16 17 C 0.34 5.73 4.82 22.27 0.11 5.84 16 18 F -0.08 -3.15 16.65 44.97 0.75 -2.40 16 19 F -0.21 -6.37 15.31 44.97 0.69 -5.68 16 20 F -0.13 -4.25 15.31 44.97 0.69 -3.57 16 21 F -0.21 -6.51 15.32 44.97 0.69 -5.82 16 22 F -0.26 -8.63 15.30 44.97 0.69 -7.94 16 23 C -0.13 -1.61 6.47 22.27 0.14 -1.47 16 24 C -0.19 -5.69 10.71 22.05 0.24 -5.45 16 25 H 0.07 2.50 8.14 -2.39 -0.02 2.48 16 26 H 0.05 2.20 6.50 -2.39 -0.02 2.19 16 27 H 0.10 2.80 8.14 -2.39 -0.02 2.78 16 28 H 0.06 0.99 8.12 -2.39 -0.02 0.97 16 29 H 0.16 1.01 7.93 -2.39 -0.02 0.99 16 30 H 0.03 0.77 8.14 -2.39 -0.02 0.75 16 31 H 0.08 1.62 5.89 -2.39 -0.01 1.60 16 32 H 0.04 1.20 6.80 -2.39 -0.02 1.18 16 33 H 0.07 0.31 8.06 -2.39 -0.02 0.29 16 34 H 0.16 -0.75 7.88 -2.39 -0.02 -0.77 16 35 H 0.21 -2.28 8.06 -2.91 -0.02 -2.30 16 36 H 0.23 -2.65 8.06 -2.91 -0.02 -2.68 16 37 H 0.18 1.31 7.40 -2.91 -0.02 1.29 16 38 H 0.16 2.57 7.33 -2.91 -0.02 2.55 16 39 H 0.20 3.73 8.06 -2.91 -0.02 3.71 16 Total: -1.00 -113.90 352.93 3.96 -109.94 By element: Atomic # 1 Polarization: 15.33 SS G_CDS: -0.29 Total: 15.04 kcal Atomic # 6 Polarization: 22.03 SS G_CDS: 4.54 Total: 26.57 kcal Atomic # 7 Polarization: -7.64 SS G_CDS: -4.42 Total: -12.06 kcal Atomic # 8 Polarization: -114.71 SS G_CDS: 0.63 Total: -114.07 kcal Atomic # 9 Polarization: -28.92 SS G_CDS: 3.50 Total: -25.42 kcal Total: -113.90 3.96 -109.94 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. REAL300018534623.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 364.230 kcal (2) G-P(sol) polarization free energy of solvation -113.901 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.329 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.963 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 254.292 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.11 seconds