Wall clock time and date at job start Thu Jan 16 2020 20:03:11 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53002 * 119.53880 * 220.70877 * 4 2 1 6 6 C 1.53000 * 60.55493 * 248.22639 * 5 4 2 7 7 H 1.09005 * 119.54035 * 111.76750 * 6 5 4 8 8 C 1.54392 * 118.12355 * 266.85996 * 6 5 4 9 9 N 1.48147 * 104.61819 * 87.19247 * 8 6 5 10 10 S 1.65600 * 127.84244 * 140.41237 * 9 8 6 11 11 O 1.42103 * 106.40211 * 203.51362 * 10 9 8 12 12 O 1.42091 * 106.39985 * 336.43668 * 10 9 8 13 13 C 1.76203 * 107.21601 * 89.97468 * 10 9 8 14 14 C 1.38209 * 120.00059 * 270.27423 * 13 10 9 15 15 C 1.38260 * 119.99711 * 180.02562 * 14 13 10 16 16 C 1.38208 * 120.00081 * 359.97377 * 15 14 13 17 17 C 1.38254 * 120.00373 * 359.97438 * 16 15 14 18 Xx 1.81004 * 120.00141 * 179.97438 * 17 16 15 19 18 F 9.76459 * 67.07748 * 183.23824 * 2 1 3 20 19 F 1.60996 * 89.99973 * 314.99539 * 18 17 16 21 20 F 1.61003 * 89.99873 * 134.99739 * 18 17 16 22 21 F 1.61001 * 89.99583 * 44.99829 * 18 17 16 23 22 F 1.61000 * 89.99981 * 224.99578 * 18 17 16 24 23 C 1.38216 * 119.99870 * 359.80498 * 17 16 15 25 24 C 1.50473 * 105.24682 * 323.44343 * 9 8 6 26 25 H 1.08994 * 117.44716 * 355.87441 * 5 4 2 27 26 H 1.09004 * 117.44466 * 140.58078 * 5 4 2 28 27 H 1.09001 * 110.40930 * 205.97009 * 8 6 5 29 28 H 1.08996 * 110.40764 * 328.40703 * 8 6 5 30 29 H 1.07998 * 119.99734 * 359.97438 * 14 13 10 31 30 H 1.08001 * 119.99474 * 179.97438 * 15 14 13 32 31 H 1.08007 * 119.99611 * 179.97438 * 16 15 14 33 32 H 1.07998 * 119.99967 * 179.97438 * 24 17 16 34 33 H 1.08993 * 110.40774 * 280.79898 * 25 9 8 35 34 H 1.09006 * 110.40570 * 158.36993 * 25 9 8 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 3.2239 -1.4495 0.8750 6 6 3.3628 -1.4448 -0.6486 7 1 3.8532 -0.6050 -1.1410 8 6 3.3586 -2.8023 -1.3840 9 7 1.9263 -3.0897 -1.6303 10 16 1.2417 -3.7553 -2.9833 11 8 -0.1162 -3.3367 -2.9933 12 8 2.1409 -3.5022 -4.0539 13 6 1.2221 -5.5021 -2.7523 14 6 2.2978 -6.2657 -3.1645 15 6 2.2821 -7.6364 -2.9837 16 6 1.1911 -8.2427 -2.3903 17 6 0.1155 -7.4787 -1.9770 18 9 -2.5839 -8.9791 -0.5080 19 9 -1.2941 -9.4162 -2.3339 20 9 -1.3332 -7.1297 -0.0671 21 9 -0.3257 -9.1594 -0.2893 22 9 -2.3015 -7.3864 -2.1117 23 6 0.1330 -6.1080 -2.1536 24 6 1.2049 -2.5769 -0.4134 25 1 3.5664 -0.5659 1.4134 26 1 3.3710 -2.3989 1.3899 27 1 3.8984 -2.7250 -2.3278 28 1 3.7989 -3.5763 -0.7556 29 1 3.1501 -5.7919 -3.6286 30 1 3.1225 -8.2331 -3.3063 31 1 1.1787 -9.3135 -2.2495 32 1 -0.7073 -5.5112 -1.8311 33 1 1.2937 -3.2872 0.4085 34 1 0.1559 -2.3902 -0.6440 RHF calculation, no. of doubly occupied orbitals= 65 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). 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. 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 REAL300017240205.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:03:11 Heat of formation + Delta-G solvation = 258.466516 kcal Electronic energy + Delta-G solvation = -33276.618622 eV Core-core repulsion = 27506.703107 eV Total energy + Delta-G solvation = -5769.915515 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 26.45 seconds Orbital eigenvalues (eV) -43.91076 -41.33733 -41.12998 -40.64217 -40.15907 -40.14344 -40.02633 -40.01164 -38.84870 -38.78833 -37.40475 -35.45244 -32.76483 -31.89194 -30.83956 -27.04439 -26.09492 -24.49061 -23.61757 -22.85687 -21.67384 -20.69862 -19.63518 -18.97876 -18.84904 -18.70360 -18.50634 -17.43655 -17.33249 -16.43226 -16.32920 -15.80217 -15.30342 -15.19296 -14.58542 -14.41702 -14.22919 -13.97687 -13.94087 -13.87220 -13.72874 -13.62454 -13.47190 -13.44756 -12.98478 -12.57675 -12.53972 -12.24683 -11.82386 -11.66781 -11.20547 -10.94177 -10.89291 -10.88309 -10.81837 -10.71373 -10.40859 -10.17782 -10.14087 -9.66081 -9.65041 -9.34090 -9.30751 -9.28821 -8.23395 -5.92902 -2.73975 -1.39318 -0.97588 -0.63483 -0.32699 -0.03821 0.62932 1.05676 1.33723 1.62778 1.89596 2.08651 2.23409 2.32725 2.66336 3.08400 3.41058 3.51686 3.60470 3.64151 3.75893 3.88805 3.93452 3.95953 4.05194 4.12980 4.30676 4.36710 4.46648 4.53628 4.58511 4.61390 4.68911 4.78717 4.91500 5.36947 5.44312 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.013993 B = 0.003705 C = 0.003385 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2000.503742 B = 7555.954232 C = 8270.002774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.265 6.265 2 C 0.567 3.433 3 O -0.219 6.219 4 C -0.076 4.076 5 C 0.038 3.962 6 C -0.058 4.058 7 H 0.239 0.761 8 C 0.087 3.913 9 N -0.971 5.971 10 S 2.751 3.249 11 O -0.969 6.969 12 O -0.908 6.908 13 C -0.653 4.653 14 C -0.013 4.013 15 C -0.073 4.073 16 C -0.108 4.108 17 C 0.404 3.596 18 F -0.356 7.356 19 F -0.593 7.593 20 F -0.561 7.561 21 F -0.570 7.570 22 F -0.590 7.590 23 C -0.059 4.059 24 C 0.109 3.891 25 H 0.218 0.782 26 H 0.210 0.790 27 H 0.155 0.845 28 H 0.157 0.843 29 H 0.243 0.757 30 H 0.224 0.776 31 H 0.123 0.877 32 H 0.132 0.868 33 H 0.241 0.759 34 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 44.641 50.550 3.416 67.526 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 -0.160 6.160 2 C 0.376 3.624 3 O -0.118 6.118 4 C -0.084 4.084 5 C 0.001 3.999 6 C -0.078 4.078 7 H 0.255 0.745 8 C -0.034 4.034 9 N -0.814 5.814 10 S 2.837 3.163 11 O -0.959 6.959 12 O -0.898 6.898 13 C -0.734 4.734 14 C -0.031 4.031 15 C -0.090 4.090 16 C -0.126 4.126 17 C 0.393 3.607 18 F -0.356 7.356 19 F -0.591 7.591 20 F -0.559 7.559 21 F -0.568 7.568 22 F -0.587 7.587 23 C -0.078 4.078 24 C -0.015 4.015 25 H 0.235 0.765 26 H 0.227 0.773 27 H 0.173 0.827 28 H 0.174 0.826 29 H 0.259 0.741 30 H 0.240 0.760 31 H 0.141 0.859 32 H 0.150 0.850 33 H 0.255 0.745 34 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 43.933 51.382 2.556 67.651 hybrid contribution -3.397 -2.212 0.982 4.172 sum 40.535 49.170 3.538 63.822 Atomic orbital electron populations 1.91494 1.10417 1.49809 1.64313 1.21594 0.86699 0.82028 0.72087 1.91394 1.59244 0.94626 1.66554 1.30704 0.90499 0.64735 1.22475 1.26815 0.68103 1.13585 0.91365 1.26615 0.85160 1.03444 0.92600 0.74463 1.23245 0.77555 0.95303 1.07252 1.60649 1.19222 1.67795 1.33691 1.00782 0.72462 0.70885 0.72126 1.93664 1.36472 1.80471 1.85296 1.93637 1.65236 1.83087 1.47834 1.31428 0.99191 1.28205 1.14609 1.21912 0.96858 0.92633 0.91724 1.22008 0.94680 0.96453 0.95899 1.22252 0.91077 1.03234 0.96083 1.25066 0.61604 0.85205 0.88777 2.00000 1.87508 1.48649 1.99472 1.99881 1.88702 1.78840 1.91629 1.99870 1.97905 1.64263 1.93832 1.99879 1.76937 1.83073 1.96894 1.99880 1.91022 1.71354 1.96480 1.20917 0.99060 0.91314 0.96496 1.24177 1.00294 0.86795 0.90253 0.76524 0.77307 0.82720 0.82579 0.74107 0.75964 0.85948 0.85003 0.74468 0.83611 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 559. 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 -0.26 0.70 17.18 19.05 0.33 1.03 16 2 C 0.57 -7.82 7.86 71.23 0.56 -7.26 16 3 O -0.22 3.11 17.78 19.04 0.34 3.45 16 4 C -0.08 1.63 2.91 -52.02 -0.15 1.48 16 5 C 0.04 -1.32 9.77 30.60 0.30 -1.02 16 6 C -0.06 1.72 6.84 -9.89 -0.07 1.66 16 7 H 0.24 -8.56 8.14 -2.38 -0.02 -8.58 16 8 C 0.09 -1.83 7.08 86.54 0.61 -1.21 16 9 N -0.97 4.63 3.80 -497.04 -1.89 2.74 16 10 S 2.75 38.91 6.03 -56.49 -0.34 38.56 16 11 O -0.97 -26.31 16.54 -128.00 -2.12 -28.42 16 12 O -0.91 -9.53 16.69 -128.00 -2.14 -11.67 16 13 C -0.65 -19.13 5.97 22.27 0.13 -19.00 16 14 C -0.01 -0.27 9.52 22.27 0.21 -0.05 16 15 C -0.07 -2.18 10.05 22.27 0.22 -1.95 16 16 C -0.11 -6.23 8.62 22.27 0.19 -6.04 16 17 C 0.40 30.05 4.82 22.27 0.11 30.16 16 18 F -0.36 -43.45 16.66 44.97 0.75 -42.70 16 19 F -0.59 -67.01 15.32 44.97 0.69 -66.32 16 20 F -0.56 -59.01 15.30 44.97 0.69 -58.32 16 21 F -0.57 -62.09 15.31 44.97 0.69 -61.40 16 22 F -0.59 -65.97 15.32 44.97 0.69 -65.28 16 23 C -0.06 -3.25 8.10 22.27 0.18 -3.07 16 24 C 0.11 -0.99 6.81 86.07 0.59 -0.40 16 25 H 0.22 -8.74 8.14 -2.39 -0.02 -8.76 16 26 H 0.21 -8.02 8.14 -2.38 -0.02 -8.04 16 27 H 0.15 -3.54 7.73 -2.39 -0.02 -3.56 16 28 H 0.16 -4.16 8.14 -2.39 -0.02 -4.18 16 29 H 0.24 0.51 7.62 -2.91 -0.02 0.49 16 30 H 0.22 3.49 8.06 -2.91 -0.02 3.46 16 31 H 0.12 8.16 7.40 -2.91 -0.02 8.14 16 32 H 0.13 8.30 6.96 -2.91 -0.02 8.28 16 33 H 0.24 -3.52 8.10 -2.39 -0.02 -3.54 16 34 H 0.15 -0.17 7.03 -2.38 -0.02 -0.19 16 Total: -1.00 -311.87 329.74 0.35 -311.52 By element: Atomic # 1 Polarization: -16.24 SS G_CDS: -0.22 Total: -16.46 kcal Atomic # 6 Polarization: -9.60 SS G_CDS: 2.89 Total: -6.72 kcal Atomic # 7 Polarization: 4.63 SS G_CDS: -1.89 Total: 2.74 kcal Atomic # 8 Polarization: -32.02 SS G_CDS: -3.59 Total: -35.61 kcal Atomic # 9 Polarization: -297.53 SS G_CDS: 3.50 Total: -294.03 kcal Atomic # 16 Polarization: 38.91 SS G_CDS: -0.34 Total: 38.56 kcal Total: -311.87 0.35 -311.52 kcal The number of atoms in the molecule is 34 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. REAL300017240205.mol2 35 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 569.985 kcal (2) G-P(sol) polarization free energy of solvation -311.872 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.113 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.354 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -311.518 kcal (6) G-S(sol) free energy of system = (1) + (5) 258.467 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.45 seconds