Wall clock time and date at job start Thu Jan 16 2020 23:53:09 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 * 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 1.21919 * 1 3 3 O 1.21918 * 120.00087 * 2 1 4 4 C 1.50707 * 119.99786 * 179.97438 * 2 1 3 5 5 O 1.42894 * 109.47204 * 0.02562 * 4 2 1 6 6 C 1.35903 * 117.00059 * 179.97438 * 5 4 2 7 7 C 1.38729 * 120.05760 * 179.97438 * 6 5 4 8 8 C 1.38143 * 119.94445 * 180.02562 * 7 6 5 9 9 C 1.38263 * 120.05554 * 0.02562 * 8 7 6 10 10 C 1.50706 * 119.94339 * 179.97438 * 9 8 7 11 11 C 1.52999 * 109.46953 * 90.00076 * 10 9 8 12 12 N 1.46906 * 109.46897 * 180.02562 * 11 10 9 13 13 H 1.00900 * 109.46743 * 300.00431 * 12 11 10 14 14 H 1.00897 * 109.47224 * 59.99505 * 12 11 10 15 15 C 1.46892 * 109.47035 * 179.97438 * 12 11 10 16 16 C 1.50706 * 109.47092 * 179.97438 * 15 12 11 17 17 C 1.38371 * 119.87530 * 269.72946 * 16 15 12 18 18 C 1.37980 * 120.12101 * 179.76501 * 17 16 15 19 19 C 1.39392 * 119.87130 * 0.52715 * 18 17 16 20 Xx 1.57005 * 120.11730 * 179.70153 * 19 18 17 21 20 O 1.42000 * 119.99776 * 180.02562 * 20 19 18 22 21 O 1.42000 * 119.99914 * 0.02562 * 20 19 18 23 22 C 1.39384 * 119.75982 * 359.72276 * 19 18 17 24 23 C 1.37978 * 119.88048 * 0.02562 * 23 19 18 25 24 C 1.38269 * 120.11367 * 0.25190 * 9 8 7 26 25 C 1.38146 * 120.05030 * 359.44794 * 25 9 8 27 26 H 1.08997 * 109.47077 * 239.99884 * 4 2 1 28 27 H 1.09001 * 109.46615 * 120.00471 * 4 2 1 29 28 H 1.08001 * 120.02852 * 0.02562 * 7 6 5 30 29 H 1.08006 * 119.97087 * 180.02562 * 8 7 6 31 30 H 1.09000 * 109.46974 * 329.99824 * 10 9 8 32 31 H 1.09001 * 109.46547 * 209.99915 * 10 9 8 33 32 H 1.09000 * 109.47486 * 60.00062 * 11 10 9 34 33 H 1.09001 * 109.47362 * 299.99339 * 11 10 9 35 34 H 1.08993 * 109.47666 * 299.99760 * 15 12 11 36 35 H 1.09000 * 109.47198 * 60.00115 * 15 12 11 37 36 H 1.07999 * 119.93823 * 0.02562 * 17 16 15 38 37 H 1.07998 * 120.06397 * 180.22862 * 18 17 16 39 38 H 0.96705 * 113.99835 * 179.97438 * 21 20 19 40 39 H 0.96703 * 113.99584 * 179.97438 * 22 20 19 41 40 H 1.07997 * 120.06116 * 180.02562 * 23 19 18 42 41 H 1.07994 * 119.94031 * 179.97438 * 24 23 19 43 42 H 1.08000 * 119.97190 * 179.70925 * 25 9 8 44 43 H 1.08003 * 120.02784 * 180.25146 * 26 25 9 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 1.9727 -1.3052 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5635 -3.6471 0.0004 7 6 0.7195 -4.7482 0.0008 8 6 1.2500 -6.0237 0.0013 9 6 2.6208 -6.2035 0.0019 10 6 3.1969 -7.5961 0.0030 11 6 3.3923 -8.0683 -1.4391 12 7 3.9532 -9.4261 -1.4381 13 1 4.8427 -9.4220 -0.9619 14 1 3.3200 -10.0512 -0.9623 15 6 4.1402 -9.8796 -2.8226 16 6 4.7162 -11.2723 -2.8215 17 6 6.0884 -11.4506 -2.8271 18 6 6.6213 -12.7234 -2.8212 19 6 5.7744 -13.8306 -2.8208 20 8 5.5095 -16.4075 -2.8212 21 8 7.7823 -15.4674 -2.8215 22 6 4.3930 -13.6450 -2.8204 23 6 3.8710 -12.3677 -2.8210 24 6 3.4642 -5.1078 0.0073 25 6 2.9387 -3.8303 0.0005 26 1 2.5993 -1.3625 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 -0.3514 -4.6082 0.0008 29 1 0.5933 -6.8811 0.0012 30 1 2.5131 -8.2717 0.5171 31 1 4.1580 -7.5913 0.5172 32 1 4.0760 -7.3927 -1.9532 33 1 2.4312 -8.0731 -1.9533 34 1 3.1791 -9.8841 -3.3366 35 1 4.8241 -9.2044 -3.3369 36 1 6.7435 -10.5920 -2.8318 37 1 7.6924 -12.8615 -2.8219 38 1 5.9705 -17.2576 -2.8219 39 1 8.0564 -16.3948 -2.8213 40 1 3.7324 -14.4993 -2.8196 41 1 2.8008 -12.2228 -2.8211 42 1 4.5347 -5.2509 0.0125 43 1 3.5978 -2.9747 0.0006 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018338934.mol2 44 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 23:53:09 Heat of formation + Delta-G solvation = 34.427612 kcal Electronic energy + Delta-G solvation = -26091.434932 eV Core-core repulsion = 21839.249901 eV Total energy + Delta-G solvation = -4252.185031 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.157 amu Computer time = 1.12 seconds Orbital eigenvalues (eV) -41.83234 -41.18304 -40.11339 -39.62849 -38.30194 -35.15938 -34.36133 -33.22079 -32.90893 -32.60066 -32.56501 -31.96354 -29.72780 -28.45417 -26.61077 -24.49597 -24.40994 -23.79572 -22.83236 -21.87061 -20.54788 -19.81731 -19.18276 -18.35334 -17.43347 -17.33191 -17.26016 -16.87781 -16.46815 -16.22701 -16.11885 -16.03734 -15.69551 -15.64932 -15.36786 -15.31390 -15.08246 -14.99254 -14.60713 -14.50148 -14.10217 -13.80292 -13.65837 -13.52316 -13.30161 -12.94568 -12.59304 -12.44510 -12.05879 -11.81336 -11.62671 -11.40446 -11.30449 -10.85982 -10.75309 -10.64715 -10.52483 -10.31836 -9.91302 -9.89199 -9.02521 -6.70129 -2.83128 -0.91491 -0.38936 0.42465 0.44732 1.22971 1.92784 2.31811 2.69793 2.72407 2.74602 2.83303 3.11168 3.17163 3.32749 3.57768 3.67405 3.70571 3.74192 3.94780 3.96618 4.03165 4.15250 4.20960 4.21387 4.30063 4.30863 4.43141 4.45009 4.48197 4.56001 4.60255 4.67610 4.72880 4.76553 4.83973 4.88541 5.02134 5.10236 5.15498 5.23295 5.42332 5.55951 5.61221 6.02274 6.25267 6.43224 6.51923 7.70524 8.04144 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.469 3.531 3 O -0.725 6.725 4 C 0.030 3.970 5 O -0.332 6.332 6 C 0.083 3.917 7 C -0.187 4.187 8 C -0.058 4.058 9 C -0.122 4.122 10 C -0.093 4.093 11 C 0.008 3.992 12 N -0.494 5.494 13 H 0.445 0.555 14 H 0.445 0.555 15 C 0.056 3.944 16 C -0.104 4.104 17 C -0.016 4.016 18 C -0.124 4.124 19 C 0.324 3.676 20 O -0.753 6.753 21 O -0.753 6.753 22 C -0.124 4.124 23 C -0.015 4.015 24 C -0.061 4.061 25 C -0.237 4.237 26 H 0.081 0.919 27 H 0.086 0.914 28 H 0.107 0.893 29 H 0.174 0.826 30 H 0.117 0.883 31 H 0.115 0.885 32 H 0.144 0.856 33 H 0.146 0.854 34 H 0.178 0.822 35 H 0.176 0.824 36 H 0.227 0.773 37 H 0.164 0.836 38 H 0.334 0.666 39 H 0.333 0.667 40 H 0.164 0.836 41 H 0.228 0.772 42 H 0.167 0.833 43 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.800 -39.447 -7.834 42.205 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 -0.634 6.634 2 C 0.307 3.693 3 O -0.645 6.645 4 C -0.047 4.047 5 O -0.245 6.245 6 C 0.038 3.962 7 C -0.205 4.205 8 C -0.076 4.076 9 C -0.123 4.123 10 C -0.130 4.130 11 C -0.114 4.114 12 N 0.012 4.988 13 H 0.280 0.720 14 H 0.280 0.720 15 C -0.066 4.066 16 C -0.104 4.104 17 C -0.033 4.033 18 C -0.142 4.142 19 C 0.319 3.681 20 O -0.585 6.585 21 O -0.585 6.585 22 C -0.141 4.141 23 C -0.032 4.032 24 C -0.079 4.079 25 C -0.256 4.256 26 H 0.099 0.901 27 H 0.104 0.896 28 H 0.125 0.875 29 H 0.191 0.809 30 H 0.136 0.864 31 H 0.133 0.867 32 H 0.162 0.838 33 H 0.164 0.836 34 H 0.195 0.805 35 H 0.194 0.806 36 H 0.244 0.756 37 H 0.181 0.819 38 H 0.168 0.832 39 H 0.168 0.832 40 H 0.182 0.818 41 H 0.244 0.756 42 H 0.184 0.816 43 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges 11.719 -37.415 -8.093 40.034 hybrid contribution 1.320 -2.251 0.426 2.643 sum 13.039 -39.666 -7.667 42.452 Atomic orbital electron populations 1.90624 1.19910 1.91274 1.61599 1.19032 0.86574 0.87810 0.75849 1.90669 1.74399 1.35340 1.64055 1.23421 0.92633 0.86383 1.02257 1.86246 1.36763 1.13347 1.88187 1.20158 0.94534 0.84708 0.96812 1.20813 0.99330 0.92222 1.08175 1.21293 0.96368 0.94446 0.95460 1.19708 0.91752 0.96243 1.04635 1.20899 1.05006 0.90910 0.96174 1.23742 1.06685 0.81098 0.99893 1.43969 1.22157 1.16370 1.16264 0.72004 0.71965 1.22658 1.11022 0.90498 0.82385 1.20433 0.92477 0.96494 1.01003 1.21974 0.96232 0.91545 0.93541 1.22185 1.04408 0.86797 1.00770 1.29200 0.87674 0.41308 1.09922 1.93341 1.36571 1.28573 1.99987 1.93341 1.41368 1.23803 1.99987 1.22188 0.89654 1.01547 1.00745 1.21977 1.04135 0.83617 0.93509 1.21291 1.01683 0.89600 0.95333 1.21563 0.92577 1.01420 1.10011 0.90125 0.89587 0.87480 0.80896 0.86429 0.86657 0.83753 0.83566 0.80488 0.80593 0.75639 0.81878 0.83168 0.83174 0.81838 0.75553 0.81562 0.87104 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -43.04 17.40 25.18 0.44 -42.60 16 2 C 0.47 24.51 8.13 71.24 0.58 25.09 16 3 O -0.73 -42.19 18.00 19.06 0.34 -41.85 16 4 C 0.03 0.99 5.30 71.24 0.38 1.37 16 5 O -0.33 -9.88 9.67 -73.48 -0.71 -10.59 16 6 C 0.08 1.07 6.69 22.51 0.15 1.22 16 7 C -0.19 -0.61 9.99 22.36 0.22 -0.39 16 8 C -0.06 0.88 9.69 22.25 0.22 1.09 16 9 C -0.12 2.94 5.14 -19.85 -0.10 2.84 16 10 C -0.09 4.19 5.57 29.85 0.17 4.35 16 11 C 0.01 -0.49 5.35 86.30 0.46 -0.02 16 12 N -0.49 33.67 1.74 -517.93 -0.90 32.76 16 13 H 0.44 -31.90 8.67 -89.69 -0.78 -32.68 16 14 H 0.45 -32.01 8.66 -89.70 -0.78 -32.78 16 15 C 0.06 -3.64 5.50 85.56 0.47 -3.17 16 16 C -0.10 5.53 5.36 -19.80 -0.11 5.42 16 17 C -0.02 0.72 9.68 22.24 0.22 0.94 16 18 C -0.12 3.51 9.75 22.49 0.22 3.72 16 19 C 0.32 -5.69 9.80 22.82 0.22 -5.47 16 20 O -0.75 -8.22 17.25 -127.47 -2.20 -10.42 16 21 O -0.75 -8.27 17.25 -127.47 -2.20 -10.47 16 22 C -0.12 3.51 9.75 22.48 0.22 3.73 16 23 C -0.02 0.70 9.68 22.24 0.22 0.92 16 24 C -0.06 0.90 9.69 22.26 0.22 1.11 16 25 C -0.24 -0.69 9.04 22.37 0.20 -0.49 16 26 H 0.08 2.22 7.66 -2.39 -0.02 2.20 16 27 H 0.09 2.25 7.66 -2.39 -0.02 2.24 16 28 H 0.11 0.78 8.06 -2.91 -0.02 0.76 16 29 H 0.17 -4.29 8.06 -2.91 -0.02 -4.31 16 30 H 0.12 -5.68 8.08 -2.39 -0.02 -5.70 16 31 H 0.12 -5.53 8.08 -2.39 -0.02 -5.55 16 32 H 0.14 -8.28 8.14 -2.39 -0.02 -8.29 16 33 H 0.15 -8.43 8.14 -2.39 -0.02 -8.45 16 34 H 0.18 -11.96 8.08 -2.39 -0.02 -11.98 16 35 H 0.18 -11.86 8.08 -2.39 -0.02 -11.88 16 36 H 0.23 -12.44 8.06 -2.91 -0.02 -12.46 16 37 H 0.16 -3.65 7.77 -2.91 -0.02 -3.67 16 38 H 0.33 3.11 8.90 -74.05 -0.66 2.45 16 39 H 0.33 3.13 8.90 -74.05 -0.66 2.47 16 40 H 0.16 -3.69 7.77 -2.91 -0.02 -3.71 16 41 H 0.23 -12.56 8.06 -2.91 -0.02 -12.58 16 42 H 0.17 -3.93 8.06 -2.91 -0.02 -3.96 16 43 H 0.11 0.70 6.30 -2.91 -0.02 0.68 16 Total: 0.00 -183.62 376.63 -4.49 -188.10 By element: Atomic # 1 Polarization: -144.00 SS G_CDS: -3.21 Total: -147.20 kcal Atomic # 6 Polarization: 38.31 SS G_CDS: 3.95 Total: 42.26 kcal Atomic # 7 Polarization: 33.67 SS G_CDS: -0.90 Total: 32.76 kcal Atomic # 8 Polarization: -111.60 SS G_CDS: -4.33 Total: -115.93 kcal Total: -183.62 -4.49 -188.10 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. REAL300018338934.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 222.532 kcal (2) G-P(sol) polarization free energy of solvation -183.616 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.916 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.489 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -188.105 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.428 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds