Wall clock time and date at job start Wed Jan 15 2020 09:27:14 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 C 2 2 N 1.46907 * 1 3 3 H 1.00898 * 109.46986 * 2 1 4 4 C 1.46902 * 109.46921 * 240.00617 * 2 1 3 5 5 C 1.52996 * 109.47006 * 64.99946 * 4 2 1 6 6 C 1.53003 * 109.47082 * 174.61185 * 5 4 2 7 7 C 1.50700 * 110.45491 * 297.79359 * 6 5 4 8 8 O 1.21923 * 120.00118 * 150.33624 * 7 6 5 9 9 O 1.21925 * 120.00149 * 330.34626 * 7 6 5 10 10 C 1.54513 * 110.51343 * 60.54444 * 6 5 4 11 11 C 1.54484 * 104.05821 * 118.64562 * 10 6 5 12 12 O 1.44415 * 104.80811 * 336.02541 * 11 10 6 13 13 C 1.44424 * 105.27553 * 40.50879 * 12 11 10 14 14 C 1.46896 * 109.46960 * 120.00503 * 2 1 3 15 15 C 1.50702 * 109.47294 * 294.99767 * 14 2 1 16 16 C 1.38210 * 119.99974 * 270.27941 * 15 14 2 17 17 C 1.38254 * 119.99942 * 180.02562 * 16 15 14 18 18 C 1.38211 * 120.00209 * 359.96652 * 17 16 15 19 19 C 1.38262 * 119.99536 * 359.97438 * 18 17 16 20 Xx 1.81005 * 119.99725 * 179.97438 * 19 18 17 21 20 F 7.25796 * 52.12994 * 91.23738 * 2 1 3 22 21 F 1.61005 * 89.99982 * 314.99793 * 20 19 18 23 22 F 1.60996 * 90.00157 * 134.99905 * 20 19 18 24 23 F 1.61004 * 89.99965 * 44.99521 * 20 19 18 25 24 F 1.60999 * 89.99876 * 225.00080 * 20 19 18 26 25 C 1.38206 * 120.00351 * 359.80738 * 19 18 17 27 26 H 1.08993 * 109.47125 * 59.99700 * 1 2 3 28 27 H 1.09006 * 109.47013 * 179.97438 * 1 2 3 29 28 H 1.09001 * 109.46808 * 299.99434 * 1 2 3 30 29 H 1.08996 * 109.47222 * 184.99933 * 4 2 1 31 30 H 1.09004 * 109.47059 * 304.99756 * 4 2 1 32 31 H 1.09005 * 109.47154 * 294.60778 * 5 4 2 33 32 H 1.08994 * 109.47401 * 54.61171 * 5 4 2 34 33 H 1.08998 * 110.51199 * 237.29271 * 10 6 5 35 34 H 1.09002 * 110.51059 * 0.02562 * 10 6 5 36 35 H 1.09002 * 110.36603 * 94.85609 * 11 10 6 37 36 H 1.09000 * 110.37027 * 217.18626 * 11 10 6 38 37 H 1.09008 * 110.37550 * 200.65885 * 13 12 11 39 38 H 1.09003 * 110.37604 * 78.32318 * 13 12 11 40 39 H 1.09002 * 109.47234 * 55.00295 * 14 2 1 41 40 H 1.09003 * 109.46540 * 174.99807 * 14 2 1 42 41 H 1.08002 * 120.00074 * 359.97424 * 16 15 14 43 42 H 1.08005 * 119.99922 * 179.97438 * 17 16 15 44 43 H 1.07996 * 120.00461 * 179.97438 * 18 17 16 45 44 H 1.08000 * 120.00657 * 179.97438 * 26 19 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 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6924 -1.1995 5 6 1.5539 0.0979 -2.4455 6 6 2.1767 -0.5488 -3.6843 7 6 3.6808 -0.5075 -3.6001 8 8 4.3456 -1.3775 -4.1366 9 8 4.2330 0.3958 -2.9954 10 6 1.6802 -2.0033 -3.8434 11 6 0.9491 -2.0036 -5.2042 12 8 0.5608 -0.6286 -5.4149 13 6 1.6869 0.1575 -4.9679 14 6 1.9587 -0.6926 1.1994 15 6 1.5601 0.0856 2.4268 16 6 2.3974 1.0653 2.9261 17 6 2.0320 1.7788 4.0524 18 6 0.8289 1.5130 4.6788 19 6 -0.0093 0.5338 4.1785 20 9 -2.9864 -0.1237 5.7281 21 9 -0.8458 0.2143 6.4294 22 9 -2.3232 0.1560 3.5690 23 9 -1.8731 1.7648 5.1162 24 9 -1.2957 -1.3944 4.8823 25 6 0.3540 -0.1764 3.0499 26 1 -0.3633 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8901 29 1 3.0450 -0.7706 -1.1559 30 1 1.5241 -1.6910 -1.2455 31 1 0.4680 0.0946 -2.5410 32 1 1.9075 1.1249 -2.3551 33 1 2.5227 -2.6946 -3.8623 34 1 0.9907 -2.2615 -3.0396 35 1 1.6215 -2.3336 -5.9961 36 1 0.0683 -2.6444 -5.1616 37 1 1.3730 1.1770 -4.7437 38 1 2.4725 0.1590 -5.7235 39 1 1.5241 -1.6912 1.2452 40 1 3.0450 -0.7708 1.1556 41 1 3.3376 1.2728 2.4368 42 1 2.6865 2.5441 4.4428 43 1 0.5436 2.0701 5.5589 44 1 -0.3005 -0.9416 2.6594 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 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 REAL300010106965.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:27:14 Heat of formation + Delta-G solvation = 327.982496 kcal Electronic energy + Delta-G solvation = -35639.080125 eV Core-core repulsion = 29877.892680 eV Total energy + Delta-G solvation = -5761.187445 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.150 amu Computer time = 35.11 seconds Orbital eigenvalues (eV) -44.43634 -44.27471 -44.18784 -44.03545 -43.97293 -43.92335 -41.77672 -40.60447 -38.06066 -35.69430 -34.18850 -33.83890 -33.66583 -30.96368 -30.69382 -29.83265 -27.59398 -25.43500 -24.86225 -23.99944 -23.55801 -22.59853 -20.72230 -19.42664 -19.27509 -18.81192 -18.37773 -18.18311 -17.03877 -16.95318 -16.80683 -16.18720 -16.09022 -15.94117 -15.67931 -15.66998 -15.14646 -15.12970 -14.94263 -14.82635 -14.79021 -14.74466 -14.62826 -14.56377 -14.42662 -14.27807 -14.22118 -14.18049 -14.00924 -13.93305 -13.84796 -13.84424 -13.79220 -13.57238 -13.45241 -12.91781 -12.69671 -12.47192 -12.13161 -12.03300 -11.94905 -11.72730 -11.67837 -11.51648 -11.32222 -10.44889 -9.17094 -9.07022 -8.62944 -5.34849 -4.82248 -3.99585 -1.93528 -1.71768 -0.36889 0.71108 1.11953 1.59099 1.64811 1.75284 1.97380 2.06637 2.19671 2.39384 2.48066 2.70307 2.76860 2.80742 2.90739 3.04489 3.13352 3.18870 3.29448 3.34645 3.35917 3.49777 3.51308 3.62646 3.67535 3.81029 3.83813 4.04391 4.28920 4.32521 4.48692 4.57100 4.78904 5.00559 5.03721 5.06085 5.15644 5.27789 5.49922 6.09234 8.98351 9.33352 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.062 4.062 2 N -0.384 5.384 3 H 0.428 0.572 4 C -0.009 4.009 5 C -0.108 4.108 6 C -0.158 4.158 7 C 0.500 3.500 8 O -0.669 6.669 9 O -0.693 6.693 10 C -0.140 4.140 11 C 0.047 3.953 12 O -0.383 6.383 13 C 0.071 3.929 14 C 0.043 3.957 15 C -0.102 4.102 16 C -0.072 4.072 17 C -0.054 4.054 18 C -0.081 4.081 19 C 0.361 3.639 20 F -0.087 7.087 21 F -0.156 7.156 22 F -0.188 7.188 23 F -0.159 7.159 24 F -0.166 7.166 25 C -0.094 4.094 26 H 0.133 0.867 27 H 0.125 0.875 28 H 0.116 0.884 29 H 0.145 0.855 30 H 0.127 0.873 31 H 0.075 0.925 32 H 0.091 0.909 33 H 0.096 0.904 34 H 0.056 0.944 35 H 0.063 0.937 36 H 0.086 0.914 37 H 0.087 0.913 38 H 0.066 0.934 39 H 0.148 0.852 40 H 0.159 0.841 41 H 0.178 0.822 42 H 0.189 0.811 43 H 0.187 0.813 44 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.255 3.718 12.526 13.259 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 -0.204 4.204 2 N 0.040 4.960 3 H 0.264 0.736 4 C -0.129 4.129 5 C -0.145 4.145 6 C -0.162 4.162 7 C 0.334 3.666 8 O -0.582 6.582 9 O -0.609 6.609 10 C -0.178 4.178 11 C -0.030 4.030 12 O -0.302 6.302 13 C -0.006 4.006 14 C -0.078 4.078 15 C -0.102 4.102 16 C -0.090 4.090 17 C -0.071 4.071 18 C -0.099 4.099 19 C 0.353 3.647 20 F -0.087 7.087 21 F -0.154 7.154 22 F -0.185 7.185 23 F -0.158 7.158 24 F -0.163 7.163 25 C -0.112 4.112 26 H 0.152 0.848 27 H 0.143 0.857 28 H 0.134 0.866 29 H 0.163 0.837 30 H 0.145 0.855 31 H 0.093 0.907 32 H 0.110 0.890 33 H 0.115 0.885 34 H 0.075 0.925 35 H 0.081 0.919 36 H 0.104 0.896 37 H 0.105 0.895 38 H 0.084 0.916 39 H 0.166 0.834 40 H 0.177 0.823 41 H 0.195 0.805 42 H 0.206 0.794 43 H 0.204 0.796 44 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges -2.122 3.504 12.414 13.073 hybrid contribution -1.405 -0.121 0.790 1.617 sum -3.527 3.383 13.205 14.080 Atomic orbital electron populations 1.24298 0.76655 1.09822 1.09642 1.45517 1.16047 1.19374 1.15110 0.73625 1.24355 1.06547 0.99420 0.82542 1.21811 1.00411 1.00472 0.91848 1.23349 1.04683 0.94596 0.93581 1.17906 0.84891 0.83772 0.80049 1.90747 1.65644 1.46058 1.55789 1.90660 1.73208 1.43243 1.53837 1.22999 1.00357 0.97254 0.97139 1.23382 0.98940 0.84021 0.96669 1.89054 1.38259 1.17092 1.85767 1.23190 0.88582 0.94796 0.94010 1.22715 1.06845 0.98625 0.79656 1.19494 0.91910 1.00186 0.98651 1.21938 1.00239 0.91777 0.95086 1.21602 0.91581 1.00069 0.93879 1.22101 0.89874 0.94852 1.03065 1.26366 0.52548 0.98545 0.87197 1.99996 1.72340 1.51108 1.85234 1.99924 1.74053 1.78921 1.62538 1.99924 1.88510 1.81991 1.48056 1.99922 1.90449 1.33468 1.91947 1.99926 1.98831 1.37002 1.80526 1.21657 0.96193 1.01279 0.92100 0.84823 0.85663 0.86588 0.83697 0.85541 0.90657 0.89024 0.88513 0.92505 0.91868 0.89582 0.89462 0.91585 0.83386 0.82283 0.80498 0.79384 0.79615 0.79607 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 535. 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 -0.06 1.06 8.39 60.07 0.50 1.56 16 2 N -0.38 6.53 0.47 -244.37 -0.12 6.41 16 3 H 0.43 -7.95 8.29 -39.29 -0.33 -8.28 16 4 C -0.01 0.10 4.16 -3.83 -0.02 0.08 16 5 C -0.11 0.53 3.39 -26.73 -0.09 0.44 16 6 C -0.16 -0.52 0.74 -154.09 -0.11 -0.63 16 7 C 0.50 5.57 5.83 36.01 0.21 5.78 16 8 O -0.67 -11.18 16.62 -20.23 -0.34 -11.51 16 9 O -0.69 -8.93 16.54 -20.23 -0.33 -9.27 16 10 C -0.14 -0.27 5.77 -25.16 -0.15 -0.42 16 11 C 0.05 0.15 7.63 37.94 0.29 0.44 16 12 O -0.38 -1.88 11.65 -35.23 -0.41 -2.29 16 13 C 0.07 0.35 6.72 37.93 0.26 0.61 16 14 C 0.04 -0.77 4.81 -4.98 -0.02 -0.80 16 15 C -0.10 1.66 4.72 -104.62 -0.49 1.17 16 16 C -0.07 1.20 9.70 -39.59 -0.38 0.81 16 17 C -0.05 0.79 10.05 -39.59 -0.40 0.40 16 18 C -0.08 0.89 8.62 -39.58 -0.34 0.55 16 19 C 0.36 -2.99 4.82 -39.58 -0.19 -3.18 16 20 F -0.09 -0.49 16.66 2.25 0.04 -0.45 16 21 F -0.16 -0.20 15.32 2.25 0.03 -0.17 16 22 F -0.19 0.02 15.30 2.25 0.03 0.06 16 23 F -0.16 -0.15 15.31 2.25 0.03 -0.12 16 24 F -0.17 -0.11 15.32 2.25 0.03 -0.08 16 25 C -0.09 1.20 6.41 -39.59 -0.25 0.94 16 26 H 0.13 -2.16 6.40 -51.93 -0.33 -2.49 16 27 H 0.12 -2.21 8.08 -51.93 -0.42 -2.63 16 28 H 0.12 -2.03 5.94 -51.93 -0.31 -2.34 16 29 H 0.15 -1.05 6.64 -51.93 -0.34 -1.39 16 30 H 0.13 -1.51 6.67 -51.93 -0.35 -1.85 16 31 H 0.07 -0.56 6.68 -51.93 -0.35 -0.90 16 32 H 0.09 -0.42 7.81 -51.93 -0.41 -0.83 16 33 H 0.10 0.49 6.88 -51.93 -0.36 0.14 16 34 H 0.06 -0.16 6.48 -51.93 -0.34 -0.49 16 35 H 0.06 0.31 8.14 -51.93 -0.42 -0.11 16 36 H 0.09 0.06 8.14 -51.93 -0.42 -0.36 16 37 H 0.09 0.23 7.87 -51.92 -0.41 -0.18 16 38 H 0.07 0.53 7.86 -51.93 -0.41 0.13 16 39 H 0.15 -2.86 8.03 -51.93 -0.42 -3.27 16 40 H 0.16 -3.02 7.97 -51.93 -0.41 -3.43 16 41 H 0.18 -3.33 8.06 -52.49 -0.42 -3.75 16 42 H 0.19 -3.15 8.06 -52.48 -0.42 -3.57 16 43 H 0.19 -1.92 7.40 -52.49 -0.39 -2.31 16 44 H 0.19 -2.49 7.30 -52.49 -0.38 -2.87 16 LS Contribution 363.67 15.07 5.48 5.48 Total: 0.00 -40.61 363.67 -4.37 -44.98 By element: Atomic # 1 Polarization: -33.16 SS G_CDS: -7.64 Total: -40.80 kcal Atomic # 6 Polarization: 8.94 SS G_CDS: -1.19 Total: 7.75 kcal Atomic # 7 Polarization: 6.53 SS G_CDS: -0.12 Total: 6.41 kcal Atomic # 8 Polarization: -21.99 SS G_CDS: -1.08 Total: -23.07 kcal Atomic # 9 Polarization: -0.93 SS G_CDS: 0.18 Total: -0.76 kcal Total LS contribution 5.48 Total: 5.48 kcal Total: -40.61 -4.37 -44.98 kcal The number of atoms in the molecule is 44 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. REAL300010106965.mol2 45 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 372.965 kcal (2) G-P(sol) polarization free energy of solvation -40.614 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 332.351 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.369 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.983 kcal (6) G-S(sol) free energy of system = (1) + (5) 327.982 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.11 seconds