Wall clock time and date at job start Mon Jan 13 2020 22:12:30 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 * 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 O 2 2 C 1.21918 * 1 3 3 O 1.21918 * 120.00410 * 2 1 4 4 C 1.50698 * 119.99764 * 179.97438 * 2 1 3 5 5 C 1.50701 * 109.23892 * 0.02562 * 4 2 1 6 6 O 1.21281 * 120.00011 * 245.84145 * 5 4 2 7 7 N 1.34773 * 120.00025 * 65.84592 * 5 4 2 8 8 C 1.46927 * 120.63169 * 353.55128 * 7 5 4 9 9 C 1.53185 * 108.77869 * 233.59213 * 8 7 5 10 10 C 1.53047 * 109.31214 * 305.36244 * 9 8 7 11 11 C 1.53041 * 109.53555 * 61.36400 * 10 9 8 12 12 C 1.53003 * 109.49858 * 178.68178 * 11 10 9 13 Xx 1.56999 * 109.47154 * 294.84373 * 12 11 10 14 13 O 1.42002 * 119.99952 * 359.97438 * 13 12 11 15 14 O 1.42005 * 119.99839 * 179.72153 * 13 12 11 16 15 C 1.46931 * 120.62912 * 173.53428 * 7 5 4 17 16 C 1.52590 * 109.24563 * 119.44505 * 4 2 1 18 17 C 1.52966 * 110.02369 * 190.29629 * 17 4 2 19 18 S 1.81673 * 108.96991 * 296.31297 * 18 17 4 20 19 O 1.42097 * 108.66409 * 299.97075 * 19 18 17 21 20 O 1.42101 * 108.74912 * 168.66525 * 19 18 17 22 21 C 1.81663 * 101.30862 * 54.30420 * 19 18 17 23 22 C 1.52593 * 109.24393 * 240.56241 * 4 2 1 24 23 H 1.09005 * 109.58343 * 353.37506 * 8 7 5 25 24 H 1.08997 * 109.58724 * 113.80123 * 8 7 5 26 25 H 1.09002 * 109.50203 * 65.31286 * 9 8 7 27 26 H 1.08997 * 109.49964 * 185.41251 * 9 8 7 28 27 H 1.08995 * 109.46021 * 301.34597 * 10 9 8 29 28 H 1.08998 * 109.46296 * 181.38192 * 10 9 8 30 29 H 1.09003 * 109.52256 * 58.60333 * 11 10 9 31 30 H 1.08991 * 109.47116 * 174.83809 * 12 11 10 32 31 H 1.08998 * 109.46530 * 54.83846 * 12 11 10 33 32 H 0.96703 * 113.99638 * 180.02562 * 14 13 12 34 33 H 0.96696 * 113.99824 * 179.97438 * 15 13 12 35 34 H 1.08992 * 109.59172 * 6.62341 * 16 7 5 36 35 H 1.09001 * 109.58273 * 246.19656 * 16 7 5 37 36 H 1.09005 * 109.37884 * 310.40533 * 17 4 2 38 37 H 1.08998 * 109.38413 * 70.08797 * 17 4 2 39 38 H 1.08998 * 109.56158 * 176.47271 * 18 17 4 40 39 H 1.08989 * 109.56857 * 56.16220 * 18 17 4 41 40 H 1.08998 * 109.55383 * 185.84361 * 22 19 18 42 41 H 1.09003 * 109.54983 * 65.55324 * 22 19 18 43 42 H 1.09004 * 109.38161 * 289.90845 * 23 4 2 44 43 H 1.09000 * 109.38800 * 49.69416 * 23 4 2 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 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 6 0.9886 -2.4465 0.0005 6 8 0.9179 -3.1863 0.9589 7 7 0.1873 -2.6453 -1.0648 8 6 0.1600 -1.6794 -2.1716 9 6 -1.2901 -1.2503 -2.4159 10 6 -2.1540 -2.4928 -2.6445 11 6 -2.1160 -3.3790 -1.3974 12 6 -3.0060 -4.6045 -1.6145 13 8 -4.8342 -2.7698 -1.6620 14 8 -5.5222 -5.1118 -1.9640 15 6 -0.6753 -3.8323 -1.1415 16 6 2.8374 -1.3872 -1.2539 17 6 3.4096 -2.7978 -1.4043 18 16 4.5089 -3.1421 0.0005 19 8 5.5604 -2.1862 0.0000 20 8 4.8281 -4.5268 0.0021 21 6 3.4103 -2.7972 1.4055 22 6 2.8373 -1.3861 1.2553 23 1 0.7600 -0.8076 -1.9106 24 1 0.5601 -2.1446 -3.0725 25 1 -1.6595 -0.7052 -1.5472 26 1 -1.3363 -0.6083 -3.2955 27 1 -1.7691 -3.0505 -3.4982 28 1 -3.1818 -2.1890 -2.8429 29 1 -2.4778 -2.8144 -0.5381 30 1 -2.9075 -5.2801 -0.7649 31 1 -2.6998 -5.1190 -2.5253 32 1 -5.7789 -2.5863 -1.7564 33 1 -6.4103 -4.7358 -2.0335 34 1 -0.6264 -4.3810 -0.2010 35 1 -0.3432 -4.4730 -1.9584 36 1 2.2308 -1.1488 -2.1276 37 1 3.6554 -0.6709 -1.1770 38 1 3.9740 -2.8655 -2.3343 39 1 2.5956 -3.5225 -1.4165 40 1 3.9751 -2.8644 2.3353 41 1 2.5962 -3.5219 1.4184 42 1 3.6553 -0.6699 1.1777 43 1 2.2303 -1.1488 2.1290 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850757.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 22:12:30 Heat of formation + Delta-G solvation = -128.544216 kcal Electronic energy + Delta-G solvation = -32474.046020 eV Core-core repulsion = 27882.066925 eV Total energy + Delta-G solvation = -4591.979094 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 3.51 seconds Orbital eigenvalues (eV) -41.08935 -38.44017 -37.35742 -36.84231 -35.85651 -35.15925 -34.11047 -32.65012 -31.89922 -31.60251 -31.40277 -30.99838 -28.42253 -26.62932 -25.57019 -23.53065 -22.33377 -22.01500 -20.54460 -19.68930 -18.65845 -18.39357 -16.74922 -16.54109 -16.19022 -15.93309 -15.55087 -15.41979 -15.07399 -14.77379 -14.58992 -14.21581 -14.05002 -13.85446 -13.80134 -13.50943 -13.33702 -13.21393 -13.05819 -12.78380 -12.65544 -12.38502 -12.35462 -12.01746 -11.97365 -11.87775 -11.67799 -11.42873 -11.40959 -11.05987 -10.87268 -10.72522 -10.57518 -10.45083 -9.71607 -9.65475 -9.59582 -9.26981 -8.75060 -8.44806 -8.05275 -7.91157 -7.54770 -4.99475 -1.39335 0.22756 2.73352 2.83718 3.01541 3.68930 3.78311 3.88697 3.97050 4.12116 4.33879 4.51695 4.54215 4.71632 4.77213 4.89721 4.95333 5.05682 5.09341 5.18050 5.20021 5.30251 5.40670 5.51505 5.55471 5.60282 5.69916 5.78206 5.83123 5.99399 6.03431 6.10145 6.19048 6.21138 6.37288 6.45088 6.49238 6.63986 6.79329 7.46480 7.83727 8.01569 8.33892 10.03561 10.40791 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.017040 B = 0.004550 C = 0.004029 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.763248 B = 6152.296870 C = 6948.198504 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.515 3.485 3 O -0.668 6.668 4 C -0.172 4.172 5 C 0.560 3.440 6 O -0.548 6.548 7 N -0.589 5.589 8 C 0.103 3.897 9 C -0.131 4.131 10 C -0.120 4.120 11 C -0.163 4.163 12 C 0.388 3.612 13 O -0.689 6.689 14 O -0.752 6.752 15 C 0.132 3.868 16 C -0.097 4.097 17 C -0.607 4.607 18 S 2.406 3.594 19 O -0.941 6.941 20 O -0.956 6.956 21 C -0.617 4.617 22 C -0.064 4.064 23 H 0.114 0.886 24 H 0.058 0.942 25 H 0.095 0.905 26 H 0.073 0.927 27 H 0.060 0.940 28 H 0.101 0.899 29 H 0.130 0.870 30 H 0.138 0.862 31 H 0.139 0.861 32 H 0.325 0.675 33 H 0.323 0.677 34 H 0.107 0.893 35 H 0.080 0.920 36 H 0.097 0.903 37 H 0.101 0.899 38 H 0.136 0.864 39 H 0.123 0.877 40 H 0.129 0.871 41 H 0.169 0.831 42 H 0.092 0.908 43 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.170 -9.882 -5.963 11.744 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 -0.582 6.582 2 C 0.347 3.653 3 O -0.581 6.581 4 C -0.177 4.177 5 C 0.351 3.649 6 O -0.428 6.428 7 N -0.320 5.320 8 C -0.019 4.019 9 C -0.169 4.169 10 C -0.157 4.157 11 C -0.182 4.182 12 C 0.344 3.656 13 O -0.519 6.519 14 O -0.582 6.582 15 C 0.007 3.993 16 C -0.135 4.135 17 C -0.736 4.736 18 S 2.589 3.411 19 O -0.938 6.938 20 O -0.953 6.953 21 C -0.747 4.747 22 C -0.103 4.103 23 H 0.132 0.868 24 H 0.076 0.924 25 H 0.114 0.886 26 H 0.091 0.909 27 H 0.079 0.921 28 H 0.120 0.880 29 H 0.148 0.852 30 H 0.156 0.844 31 H 0.157 0.843 32 H 0.160 0.840 33 H 0.156 0.844 34 H 0.125 0.875 35 H 0.098 0.902 36 H 0.116 0.884 37 H 0.119 0.881 38 H 0.154 0.846 39 H 0.142 0.858 40 H 0.147 0.853 41 H 0.186 0.814 42 H 0.111 0.889 43 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 4.332 -10.609 -5.346 12.645 hybrid contribution -2.511 0.375 -0.155 2.544 sum 1.821 -10.234 -5.500 11.761 Atomic orbital electron populations 1.90738 1.16503 1.89384 1.61564 1.17465 0.86179 0.84270 0.77376 1.90733 1.73738 1.32086 1.61588 1.22583 0.97198 1.01687 0.96250 1.20479 0.80347 0.83760 0.80284 1.90400 1.70225 1.48888 1.33255 1.47727 1.39927 1.22980 1.21371 1.22216 0.98990 0.93324 0.87359 1.21867 0.94005 0.97049 1.03980 1.21806 1.03640 0.96567 0.93675 1.22915 0.92100 0.97741 1.05473 1.31686 0.35925 0.92431 1.05560 1.93455 1.22911 1.36991 1.98551 1.93435 1.26596 1.39605 1.98587 1.21323 0.84400 0.89397 1.04168 1.21449 1.00991 0.92395 0.98676 1.30287 1.16134 1.06963 1.20247 1.08258 0.77890 0.74996 0.79925 1.93564 1.51220 1.63080 1.85947 1.93544 1.83147 1.32247 1.86340 1.30651 1.16989 1.09282 1.17769 1.20798 0.99500 0.92065 0.97955 0.86802 0.92361 0.88598 0.90883 0.92122 0.88049 0.85199 0.84384 0.84342 0.84030 0.84396 0.87504 0.90242 0.88447 0.88079 0.84615 0.85828 0.85268 0.81428 0.88929 0.89470 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 52. 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 -0.67 -18.80 13.94 -20.22 -0.28 -19.08 16 2 C 0.52 13.50 5.00 36.00 0.18 13.68 16 3 O -0.67 -19.84 17.76 -20.22 -0.36 -20.20 16 4 C -0.17 -3.43 0.42 -157.23 -0.07 -3.49 16 5 C 0.56 10.25 3.85 -10.99 -0.04 10.21 16 6 O -0.55 -10.37 12.61 5.56 0.07 -10.29 16 7 N -0.59 -8.81 2.62 -172.77 -0.45 -9.26 16 8 C 0.10 1.53 3.77 -3.71 -0.01 1.51 16 9 C -0.13 -1.95 5.92 -26.61 -0.16 -2.11 16 10 C -0.12 -1.40 5.02 -26.69 -0.13 -1.53 16 11 C -0.16 -1.71 2.04 -90.50 -0.19 -1.90 16 12 C 0.39 2.95 9.01 37.16 0.33 3.28 16 13 O -0.69 -12.27 14.57 -57.73 -0.84 -13.11 16 14 O -0.75 -13.80 17.78 -57.73 -1.03 -14.83 16 15 C 0.13 1.32 5.73 -3.71 -0.02 1.30 16 16 C -0.10 -1.58 4.08 -26.96 -0.11 -1.70 16 17 C -0.61 -7.83 6.07 37.14 0.23 -7.61 16 18 S 2.41 35.86 5.30 -107.50 -0.57 35.29 16 19 O -0.94 -16.57 17.94 -57.82 -1.04 -17.61 16 20 O -0.96 -16.10 18.11 -57.82 -1.05 -17.14 16 21 C -0.62 -9.48 5.98 37.18 0.22 -9.26 16 22 C -0.06 -1.21 4.25 -26.92 -0.11 -1.32 16 23 H 0.11 2.10 2.98 -51.93 -0.15 1.95 16 24 H 0.06 0.65 8.11 -51.93 -0.42 0.23 16 25 H 0.10 1.88 6.90 -51.93 -0.36 1.52 16 26 H 0.07 0.99 8.14 -51.93 -0.42 0.56 16 27 H 0.06 0.52 8.14 -51.93 -0.42 0.10 16 28 H 0.10 1.43 5.88 -51.93 -0.31 1.12 16 29 H 0.13 1.86 8.03 -51.93 -0.42 1.44 16 30 H 0.14 0.55 8.14 -51.93 -0.42 0.13 16 31 H 0.14 0.45 8.14 -51.93 -0.42 0.03 16 32 H 0.33 5.28 8.90 45.56 0.41 5.68 16 33 H 0.32 5.34 8.90 45.56 0.41 5.74 16 34 H 0.11 1.04 7.00 -51.93 -0.36 0.68 16 35 H 0.08 0.47 8.14 -51.93 -0.42 0.05 16 36 H 0.10 1.48 4.79 -51.93 -0.25 1.23 16 37 H 0.10 1.70 8.01 -51.93 -0.42 1.28 16 38 H 0.14 1.33 8.14 -51.93 -0.42 0.90 16 39 H 0.12 1.44 6.65 -51.93 -0.35 1.10 16 40 H 0.13 1.67 8.14 -51.93 -0.42 1.25 16 41 H 0.17 2.65 4.83 -52.25 -0.25 2.40 16 42 H 0.09 1.72 8.01 -51.93 -0.42 1.30 16 43 H 0.09 1.74 8.10 -51.93 -0.42 1.32 16 LS Contribution 335.88 15.07 5.06 5.06 Total: -1.00 -43.44 335.88 -6.63 -50.08 By element: Atomic # 1 Polarization: 36.30 SS G_CDS: -6.27 Total: 30.03 kcal Atomic # 6 Polarization: 0.95 SS G_CDS: 0.12 Total: 1.07 kcal Atomic # 7 Polarization: -8.81 SS G_CDS: -0.45 Total: -9.26 kcal Atomic # 8 Polarization: -107.75 SS G_CDS: -4.52 Total: -112.27 kcal Atomic # 16 Polarization: 35.86 SS G_CDS: -0.57 Total: 35.29 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -43.44 -6.63 -50.08 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. REAL300009850757.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 -78.467 kcal (2) G-P(sol) polarization free energy of solvation -43.443 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -121.910 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.634 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.077 kcal (6) G-S(sol) free energy of system = (1) + (5) -128.544 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.51 seconds