Wall clock time and date at job start Mon Jan 13 2020 22:19:30 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 * 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 1.21920 * 1 3 3 O 1.21927 * 119.99951 * 2 1 4 4 C 1.50702 * 120.00343 * 180.02562 * 2 1 3 5 5 N 1.46504 * 109.46979 * 359.97438 * 4 2 1 6 6 C 1.35432 * 119.46951 * 90.00304 * 5 4 2 7 7 C 1.35756 * 121.23171 * 180.27878 * 6 5 4 8 8 C 1.39480 * 120.12822 * 359.45300 * 7 6 5 9 9 C 1.39333 * 118.95794 * 0.55627 * 8 7 6 10 10 C 1.47082 * 120.58535 * 179.74015 * 9 8 7 11 11 O 1.21656 * 119.99666 * 255.58683 * 10 9 8 12 12 N 1.34771 * 120.00401 * 75.58324 * 10 9 8 13 13 C 1.46929 * 120.63233 * 184.71440 * 12 10 9 14 14 C 1.52759 * 109.00761 * 233.58632 * 13 12 10 15 15 C 1.53039 * 109.38379 * 305.58521 * 14 13 12 16 16 C 1.53001 * 109.46159 * 181.25859 * 15 14 13 17 Xx 1.56997 * 109.47139 * 174.74214 * 16 15 14 18 17 O 1.42001 * 119.99972 * 144.77873 * 17 16 15 19 18 O 1.41995 * 120.00329 * 324.78112 * 17 16 15 20 19 C 1.53048 * 109.53429 * 61.24484 * 15 14 13 21 20 C 1.46926 * 120.63045 * 4.99899 * 12 10 9 22 21 C 1.34652 * 119.47274 * 270.02649 * 5 4 2 23 22 O 1.21886 * 120.10329 * 359.97438 * 22 5 4 24 23 H 1.09001 * 109.46811 * 239.99943 * 4 2 1 25 24 H 1.08994 * 109.47743 * 119.99399 * 4 2 1 26 25 H 1.08006 * 119.38902 * 0.02562 * 6 5 4 27 26 H 1.08000 * 119.93713 * 179.70013 * 7 6 5 28 27 H 1.08004 * 120.51942 * 180.27085 * 8 7 6 29 28 H 1.08999 * 109.58594 * 353.42316 * 13 12 10 30 29 H 1.09004 * 109.58405 * 113.84344 * 13 12 10 31 30 H 1.09005 * 109.56531 * 185.55559 * 14 13 12 32 31 H 1.08992 * 109.35923 * 65.49911 * 14 13 12 33 32 H 1.08999 * 109.46639 * 301.22689 * 15 14 13 34 33 H 1.08996 * 109.47177 * 294.74923 * 16 15 14 35 34 H 1.09008 * 109.46441 * 54.74801 * 16 15 14 36 35 H 0.96695 * 114.00510 * 179.97438 * 18 17 16 37 36 H 0.96705 * 114.00521 * 179.97438 * 19 17 16 38 37 H 1.09003 * 109.49604 * 178.68429 * 20 15 14 39 38 H 1.08996 * 109.52593 * 58.59994 * 20 15 14 40 39 H 1.09003 * 109.58730 * 246.15764 * 21 12 10 41 40 H 1.09005 * 109.58254 * 6.43418 * 21 12 10 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 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 6 0.5874 -2.9249 -1.1795 7 6 -0.2986 -3.9526 -1.2211 8 6 -0.7728 -4.5165 -0.0369 9 6 -0.3317 -4.0006 1.1800 10 6 -0.8130 -4.5643 2.4504 11 8 -1.6407 -3.9624 3.1081 12 7 -0.3371 -5.7476 2.8858 13 6 -0.8818 -6.3730 4.0986 14 6 0.2670 -6.6881 5.0550 15 6 1.3155 -7.5333 4.3282 16 6 2.4520 -7.8763 5.2935 17 8 4.8497 -8.7577 4.8633 18 8 2.9808 -9.8322 3.6793 19 6 1.8750 -6.7454 3.1414 20 6 0.7406 -6.4338 2.1603 21 6 0.5904 -2.9221 1.1719 22 8 0.9918 -2.4532 2.2228 23 1 2.5994 -1.3631 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 0.9504 -2.5004 -2.1040 26 1 -0.6339 -4.3369 -2.1731 27 1 -1.4744 -5.3372 -0.0626 28 1 -1.5797 -5.6885 4.5809 29 1 -1.3969 -7.2965 3.8337 30 1 -0.1141 -7.2406 5.9138 31 1 0.7211 -5.7568 5.3933 32 1 0.8548 -8.4533 3.9685 33 1 2.9724 -6.9628 5.5812 34 1 2.0416 -8.3560 6.1821 35 1 5.3900 -9.4005 4.3839 36 1 3.6748 -10.3862 3.2965 37 1 2.6385 -7.3388 2.6382 38 1 2.3144 -5.8136 3.4973 39 1 0.3607 -7.3623 1.7340 40 1 1.1112 -5.7903 1.3623 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850778.mol2 41 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 22:19:30 Heat of formation + Delta-G solvation = -127.675662 kcal Electronic energy + Delta-G solvation = -28582.646228 eV Core-core repulsion = 24209.431789 eV Total energy + Delta-G solvation = -4373.214439 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.144 amu Computer time = 1.12 seconds Orbital eigenvalues (eV) -42.60155 -41.15119 -39.63527 -38.88760 -38.03845 -35.69654 -35.15028 -34.89501 -32.79296 -32.43082 -32.18757 -31.15772 -29.34707 -29.13273 -26.07589 -24.60635 -24.16021 -23.81822 -22.01077 -20.95129 -20.40453 -18.80095 -18.62345 -18.04794 -17.54288 -17.28675 -16.79704 -16.21683 -16.07849 -15.99671 -15.70649 -15.61386 -15.51268 -15.31065 -15.23068 -15.11305 -14.81321 -14.67453 -14.30926 -13.79384 -13.52430 -13.44479 -13.34121 -13.09036 -13.05034 -12.54629 -12.39453 -11.99110 -11.88823 -11.53441 -11.19596 -10.98405 -10.95674 -10.81235 -10.61995 -10.50079 -9.92678 -9.86483 -9.81442 -8.94648 -6.31261 -1.99542 -0.34702 0.86293 1.20789 1.77784 1.92763 2.57165 2.69186 2.73634 3.16967 3.29534 3.48349 3.57329 3.69519 3.75230 3.79198 3.89537 3.91901 4.02729 4.05577 4.10091 4.19000 4.26419 4.31531 4.43666 4.52531 4.59437 4.68992 4.76046 4.79107 4.86559 4.93359 4.99480 5.11689 5.14165 5.49135 5.57422 6.02107 6.18373 6.62012 6.82000 6.92151 7.03328 7.73783 8.02670 Molecular weight = 310.14amu Principal moments of inertia in cm(-1) A = 0.016343 B = 0.004048 C = 0.003808 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1712.898023 B = 6915.092983 C = 7351.219284 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.467 3.533 3 O -0.730 6.730 4 C 0.038 3.962 5 N -0.464 5.464 6 C 0.157 3.843 7 C -0.230 4.230 8 C 0.053 3.947 9 C -0.312 4.312 10 C 0.595 3.405 11 O -0.580 6.580 12 N -0.602 5.602 13 C 0.107 3.893 14 C -0.104 4.104 15 C -0.139 4.139 16 C 0.402 3.598 17 O -0.805 6.805 18 O -0.736 6.736 19 C -0.135 4.135 20 C 0.112 3.888 21 C 0.514 3.486 22 O -0.610 6.610 23 H 0.092 0.908 24 H 0.145 0.855 25 H 0.194 0.806 26 H 0.205 0.795 27 H 0.180 0.820 28 H 0.087 0.913 29 H 0.111 0.889 30 H 0.148 0.852 31 H 0.078 0.922 32 H 0.140 0.860 33 H 0.161 0.839 34 H 0.202 0.798 35 H 0.322 0.678 36 H 0.329 0.671 37 H 0.086 0.914 38 H 0.060 0.940 39 H 0.105 0.895 40 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.336 -26.123 3.220 26.531 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 -0.635 6.635 2 C 0.305 3.695 3 O -0.648 6.648 4 C -0.086 4.086 5 N -0.169 5.169 6 C 0.027 3.973 7 C -0.252 4.252 8 C 0.031 3.969 9 C -0.319 4.319 10 C 0.384 3.616 11 O -0.459 6.459 12 N -0.335 5.335 13 C -0.014 4.014 14 C -0.142 4.142 15 C -0.156 4.156 16 C 0.364 3.636 17 O -0.636 6.636 18 O -0.569 6.569 19 C -0.174 4.174 20 C -0.010 4.010 21 C 0.318 3.682 22 O -0.497 6.497 23 H 0.111 0.889 24 H 0.163 0.837 25 H 0.211 0.789 26 H 0.222 0.778 27 H 0.197 0.803 28 H 0.105 0.895 29 H 0.129 0.871 30 H 0.166 0.834 31 H 0.096 0.904 32 H 0.157 0.843 33 H 0.178 0.822 34 H 0.219 0.781 35 H 0.155 0.845 36 H 0.163 0.837 37 H 0.105 0.895 38 H 0.078 0.922 39 H 0.123 0.877 40 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -4.687 -24.117 4.961 25.064 hybrid contribution 1.675 -0.232 -0.834 1.885 sum -3.013 -24.349 4.127 24.880 Atomic orbital electron populations 1.90645 1.19488 1.91106 1.62223 1.19224 0.86551 0.88158 0.75615 1.90643 1.74349 1.36057 1.63720 1.22925 0.92775 0.86723 1.06221 1.45181 1.36503 1.27447 1.07757 1.23030 0.92717 0.92158 0.89424 1.21113 1.02610 1.00463 1.00990 1.22230 0.90967 0.94503 0.89251 1.20585 1.10429 1.04260 0.96608 1.17666 0.79816 0.80228 0.83925 1.90751 1.36124 1.60768 1.58276 1.48112 1.37417 1.19970 1.27994 1.21771 0.95795 0.99517 0.84287 1.21976 0.92885 0.99767 0.99532 1.22513 0.93931 1.01916 0.97286 1.32788 0.70113 0.75685 0.85046 1.93400 1.42488 1.57584 1.70171 1.93361 1.30215 1.61009 1.72273 1.22023 0.98304 1.00128 0.96920 1.21811 0.86403 0.98229 0.94517 1.17254 0.83458 0.84565 0.82879 1.90820 1.62180 1.64956 1.31764 0.88927 0.83733 0.78870 0.77808 0.80306 0.89461 0.87126 0.83402 0.90362 0.84276 0.82161 0.78101 0.84530 0.83699 0.89543 0.92159 0.87660 0.90660 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -52.14 17.33 19.06 0.33 -51.81 16 2 C 0.47 30.81 8.12 71.24 0.58 31.38 16 3 O -0.73 -53.13 18.00 19.03 0.34 -52.79 16 4 C 0.04 1.81 5.88 85.63 0.50 2.32 16 5 N -0.46 -19.69 2.06 -653.77 -1.35 -21.04 16 6 C 0.16 4.59 10.25 83.56 0.86 5.45 16 7 C -0.23 -4.83 9.99 21.99 0.22 -4.61 16 8 C 0.05 1.28 9.50 22.83 0.22 1.49 16 9 C -0.31 -11.21 3.81 -19.79 -0.08 -11.29 16 10 C 0.60 20.73 6.69 86.56 0.58 21.31 16 11 O -0.58 -25.69 16.52 -4.21 -0.07 -25.76 16 12 N -0.60 -13.10 2.98 -823.98 -2.45 -15.56 16 13 C 0.11 1.38 6.41 86.22 0.55 1.94 16 14 C -0.10 -0.47 5.34 30.53 0.16 -0.30 16 15 C -0.14 -0.88 2.06 -10.76 -0.02 -0.90 16 16 C 0.40 2.03 8.77 71.98 0.63 2.66 16 17 O -0.81 -27.04 17.78 -127.47 -2.27 -29.31 16 18 O -0.74 -20.04 16.88 -127.47 -2.15 -22.19 16 19 C -0.14 -2.04 5.36 30.67 0.16 -1.88 16 20 C 0.11 1.89 6.24 86.36 0.54 2.43 16 21 C 0.51 24.05 7.43 85.17 0.63 24.69 16 22 O -0.61 -34.69 16.10 -4.94 -0.08 -34.77 16 23 H 0.09 4.64 7.38 -2.39 -0.02 4.62 16 24 H 0.14 5.35 8.00 -2.39 -0.02 5.33 16 25 H 0.19 4.16 8.02 -2.91 -0.02 4.14 16 26 H 0.21 2.04 8.06 -2.91 -0.02 2.02 16 27 H 0.18 2.60 8.06 -2.91 -0.02 2.58 16 28 H 0.09 1.60 6.99 -2.39 -0.02 1.58 16 29 H 0.11 0.71 8.14 -2.38 -0.02 0.70 16 30 H 0.15 -0.77 8.14 -2.38 -0.02 -0.78 16 31 H 0.08 0.61 8.14 -2.39 -0.02 0.59 16 32 H 0.14 0.83 7.74 -2.39 -0.02 0.81 16 33 H 0.16 0.29 8.14 -2.39 -0.02 0.27 16 34 H 0.20 -1.37 8.14 -2.38 -0.02 -1.39 16 35 H 0.32 10.06 8.90 -74.06 -0.66 9.40 16 36 H 0.33 8.64 8.90 -74.05 -0.66 7.98 16 37 H 0.09 1.58 8.14 -2.39 -0.02 1.56 16 38 H 0.06 1.14 8.14 -2.39 -0.02 1.12 16 39 H 0.11 1.17 8.14 -2.39 -0.02 1.15 16 40 H 0.07 1.58 6.15 -2.38 -0.01 1.56 16 Total: -1.00 -131.53 346.87 -3.79 -135.32 By element: Atomic # 1 Polarization: 44.85 SS G_CDS: -1.63 Total: 43.22 kcal Atomic # 6 Polarization: 69.13 SS G_CDS: 5.54 Total: 74.67 kcal Atomic # 7 Polarization: -32.79 SS G_CDS: -3.80 Total: -36.59 kcal Atomic # 8 Polarization: -212.73 SS G_CDS: -3.90 Total: -216.62 kcal Total: -131.53 -3.79 -135.32 kcal The number of atoms in the molecule is 40 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. REAL300009850778.mol2 41 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 7.646 kcal (2) G-P(sol) polarization free energy of solvation -131.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -123.886 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.790 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -135.322 kcal (6) G-S(sol) free energy of system = (1) + (5) -127.676 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds