******************************************************************************** ******************************************************************************** ************************** Gas Phase Optimization of ************************** ************************* Dimethylformamide ************************* ************************* BOSS 4.9 ************************* ************************* Windows Version Jun 2014 ************************* ******************************************************************************** ******************************************************************************** Z-Matrix for Reference Solutes -------------------------------------------------------------------------------- Init. Final Theta PHI I Symbol Type Type J R(IJ) K IJK L IJKL -------------------------------------------------------------------------------- 1 C 1043 0 0 0.0000 0 0.0000 0 0.0000 2 DUM -1 0 1 1.0000 0 0.0000 0 0.0000 3 DUM -1 0 2 1.0000 1 90.0000 0 0.0000 4 O 1044 0 1 1.2282 2 90.0000 3 0.0000 5 N 1037 0 1 1.3431 4 123.3783 2 270.0000 6 HCO 1045 0 1 1.0903 4 122.1261 2 90.0000 7 C 1038 0 5 1.4597 1 122.5497 4 0.0000 8 C 1038 0 5 1.4565 1 121.3776 7 180.0000 9 H 1042 0 7 1.0900 5 110.3474 1 239.9207 10 H 1042 0 7 1.0914 5 112.1435 9 120.0808 11 H 1042 0 7 1.0900 5 110.3474 9 240.1615 12 H 1042 0 8 1.0904 5 110.2551 1 239.7576 13 H 1042 0 8 1.0912 5 112.0459 12 120.2424 14 H 1042 0 8 1.0904 5 110.2551 12 240.4848 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- OPLS Force Field Parameters Atom Q Sigma Epsilon Alpha C 1 0.5700 3.7500 0.1050 0.0000 All Solutes 2 0.0000 0.0000 0.0000 0.0000 All Solutes 3 0.0000 0.0000 0.0000 0.0000 All Solutes O 4 -0.5700 2.9600 0.2100 0.0000 All Solutes NM 5 -0.3600 3.2500 0.1700 0.0000 All Solutes HC 6 0.0000 2.4200 0.0150 0.0000 All Solutes CT 7 0.0000 3.5000 0.0660 0.0000 All Solutes CT 8 0.0000 3.5000 0.0660 0.0000 All Solutes HC 9 0.0600 2.4200 0.0150 0.0000 All Solutes HC 10 0.0600 2.4200 0.0150 0.0000 All Solutes HC 11 0.0600 2.4200 0.0150 0.0000 All Solutes HC 12 0.0600 2.4200 0.0150 0.0000 All Solutes HC 13 0.0600 2.4200 0.0150 0.0000 All Solutes HC 14 0.0600 2.4200 0.0150 0.0000 All Solutes Net Charge Reference Solute 0.00000 1st Perturbed Solute 0.00000 2nd Perturbed Solute 0.00000 Dihedral Fourier Coefficients Angle Atom I Type F V1 V2 V3 V4 Phases Delta 1 6 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 15.0 All Solutes 2 7 44 44 0.000 4.900 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 3 8 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 4 9 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 15.0 All Solutes 5 10 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 6 11 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 7 12 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 15.0 All Solutes 8 13 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 9 14 0 0 0.000 0.000 0.000 0.000 0.00 0.00 0.00 2.0 All Solutes 10 8 44 44 0.000 4.900 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes For HC-C -NM-CT Using HC-C -N -CT Type: 45 For HC-C -NM-CT Using HC-C -N -CT Type: 45 11 7 45 45 2.300 6.089 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes For HC-C -NM-CT Using HC-C -N -CT Type: 45 For HC-C -NM-CT Using HC-C -N -CT Type: 45 12 8 45 45 2.300 6.089 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 13 10 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 0.0 All Solutes 14 11 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 0.0 All Solutes 15 9 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 16 10 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 17 11 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 18 13 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 0.0 All Solutes 19 14 60 60 0.000 0.000 -0.139 0.000 0.00 0.00 0.00 0.0 All Solutes 20 12 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 21 13 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes 22 14 48 48 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.0 All Solutes Bond Stretching Parameters Atom1 Atom2 R0 K0 R1 K1 R2 K2 Delta 4 1 1.2290 570.00 1.2290 570.00 1.2290 570.00 0.0227 O -C 5 1 1.3350 490.00 1.3350 490.00 1.3350 490.00 0.0244 NM-C 6 1 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-C 7 5 1.4490 337.00 1.4490 337.00 1.4490 337.00 0.0295 CT-NM 8 5 1.4490 337.00 1.4490 337.00 1.4490 337.00 0.0295 CT-NM 9 7 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT 10 7 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT 11 7 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT 12 8 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT 13 8 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT 14 8 1.0900 340.00 1.0900 340.00 1.0900 340.00 0.0293 HC-CT Angle Bending Parameters Atom1 Atom2 Atom3 A0 K0 A1 K1 A2 K2 Delta 4 1 5 122.90 80.00 122.90 80.00 122.90 80.00 3.091 O -C -NM 4 1 6 123.00 35.00 123.00 35.00 123.00 35.00 4.674 O -C -HC 1 5 7 121.90 50.00 121.90 50.00 121.90 50.00 3.910 C -NM-CT 1 5 8 121.90 50.00 121.90 50.00 121.90 50.00 3.910 C -NM-CT 5 7 9 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC 5 7 10 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC 5 7 11 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC 5 8 12 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC 5 8 13 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC 5 8 14 109.50 35.00 109.50 35.00 109.50 35.00 4.674 NM-CT-HC *** Missing Angle Bend Parameters - Type:NM-C -HC Seeking Synonym. *** Using Synonym: N -C -HC 5 1 6 114.00 40.00 114.00 40.00 114.00 40.00 0.000 NM-C -HC 7 5 8 118.00 50.00 118.00 50.00 118.00 50.00 0.000 CT-NM-CT 9 7 10 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC 9 7 11 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC 10 7 11 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC 12 8 13 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC 12 8 14 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC 13 8 14 107.80 33.00 107.80 33.00 107.80 33.00 0.000 HC-CT-HC Dipole Moment Reference Solute 4.53299 D Quadrupole Moment: XX XY XZ YY YZ ZZ Reference Solute 0.9008 0.0000 0.0000 1.0715 1.0800 6.1543 D-A Total Mol. Wt. of Reference Solute = 73.0944 Non-bonded Pairs List (Except Inter-solute) Atom 1: 9 10 11 12 13 14 Atom 2: Atom 3: Atom 4: 7 8 9 10 11 12 13 14 Atom 5: Atom 6: 7 8 9 10 11 12 13 14 Atom 7: 12 13 14 Atom 8: 9 10 11 Atom 9: 12 13 14 Atom 10: 12 13 14 Atom 11: 12 13 14 Atom 12: Atom 13: Atom 14: Checking for potential problems in the solute Z-matrix file: For Bond Between Atoms 4 1: Expected 0 Torsion Terms, Found 1 For Bond Between Atoms 1 5: Expected 4 Torsion Terms, Found 5 For Bond Between Atoms 5 7: Expected 6 Torsion Terms, Found 8 For Bond Between Atoms 5 8: Expected 6 Torsion Terms, Found 8 4 Potential Problems Found. Note - When improper dihedrals are used, excess torsion terms are normal. Dimethylformamide Wed Dec 19 16:55:22 2018 OPLS Potentials Parameters and Coordinates NMOL = 0 EDGE = 100.0000 100.0000 100.0000 RCUT = 10.0000 NACCPT = 0 NRJECT = 0 MXCON = 0 NCON = 0 T(C) = 0.00 OLD E = 0.00000000D+00 NEW E = -0.11856179D+01 RDEL = 0.2000 ADEL = 20.0000 VDEL = 0.0 MXS = 2500 P(ATM) = 0.0 VOLD = 1000000.0 VNEW = 1000000.0 NVCHG =999999 DIELRF = 1.0 Reaction Field NOT Applied Information for the Reference Solute: NSCHG= 1 SCUT = 10.0000 ICUT = 0 NCENT = 1 1 RDELS1= 0.0000 RDELS2= 0.0000 ADELS1= 0.0000 ADELS2= 0.0000 ESOLD= 0.00 ESONE= 0.00 WIMAX= 0.000000 WKC = 200.00 EXXOLD= 0.00 EXXNEW= 0.00 DIELEC= 1.0000 CUTOFF E= 0.000 EPOOLD= 0.00 EPONEW= 0.00 NPOLX = 0 NPOLS = 0 EBNDOL= 0.0000 EBNDNE= 0.0916 EANGOL= 0.0000 EANGNE= 0.2621 EDIHOL= 0.0000 EDIHNE= 1.4660 ENBOL= 0.00 ENBNE= -3.01 EBCOLD= 0.00 EBCNEW= 0.00 SANEW = 0.00 POLCUT= 10.00 1-4 Scale Factors: Coul.= 0.20000D+01 L-J= 0.20000D+01 CUTNB = 100.000 Reaction Coordinate or Lambda Values for the Reference and Perturbed Solutes: RC0 = 0.0000 RC1 = 0.0000 RC2 = 0.0000 Coordinates and Distances in Angstroms Solute 0: X Y Z 6 0.00000 0.00000 0.00000 C 0 1.00000 0.00000 0.00000 DUM 0 1.00000 1.00000 0.00000 DUM 8 0.00000 1.22822 0.00000 O 7 0.00000 -0.73895 -1.12160 N 1 0.00000 -0.57982 0.92337 HCO 6 0.00000 -0.14356 -2.45437 C 6 0.00000 -2.19453 -1.07076 C 1 -0.88433 -0.45663 -3.00932 H 1 0.00003 0.94724 -2.41764 H 1 0.88431 -0.45667 -3.00934 H 1 0.88374 -2.58978 -1.57249 H 1 0.00000 -2.56853 -0.04570 H 1 -0.88374 -2.58978 -1.57249 H Variable and Additional Bonds Atom I Atom J RIJ 4 1 1.2282 5 1 1.3431 6 1 1.0903 7 5 1.4597 8 5 1.4565 9 7 1.0900 10 7 1.0914 11 7 1.0900 12 8 1.0904 13 8 1.0912 14 8 1.0904 Variable and Additional Angles Atom I J K Theta 4 1 5 123.378 4 1 6 122.126 1 5 7 122.550 1 5 8 121.378 5 7 9 110.347 5 7 10 112.144 5 7 11 110.347 5 8 12 110.255 5 8 13 112.046 5 8 14 110.255 5 1 6 114.496 7 5 8 116.073 9 7 10 107.711 9 7 11 108.451 10 7 11 107.711 12 8 13 107.940 12 8 14 108.286 13 8 14 107.940 Surface Area and Volume with Solvent Radius = 1.40 Atom Radius Access. Area Access. Vol. Solute 1 2.105 40.425 68.644 1 2 0.000 0.000 0.000 1 3 0.000 0.000 0.000 1 4 1.661 38.985 47.234 1 5 1.824 0.554 4.582 1 6 1.358 14.549 16.396 1 7 1.964 18.313 41.452 1 8 1.964 18.315 41.290 1 9 1.358 22.322 24.749 1 10 1.358 17.267 20.165 1 11 1.358 22.322 24.749 1 12 1.358 22.297 24.733 1 13 1.358 19.353 21.922 1 14 1.358 22.297 24.733 1 Total Solvent Accessible Surface Area = 257.00 Total Solvent Accessible Volume = 360.65 Type Area Volume Hydrophobic 177.033 240.190 Hydrophilic 79.964 120.459 Aromatic 0.000 0.000 Weakly Polar 0.000 0.000 Initial Random Number =0.90977929 +-------------------------------------------------+ | Optimization Cycle = 1 | +-------------------------------------------------+ Etotal = -1.18562 Z-Matrix for Reference Solutes -------------------------------------------------------------------------------- Init. Final Theta PHI I Symbol Type Type J R(IJ) K IJK L IJKL -------------------------------------------------------------------------------- 1 C 1043 0 0 0.0000 0 0.0000 0 0.0000 2 DUM -1 0 1 1.0000 0 0.0000 0 0.0000 3 DUM -1 0 2 1.0000 1 90.0000 0 0.0000 4 O 1044 0 1 1.2282 2 90.0000 3 0.0000 5 N 1037 0 1 1.3431 4 123.3783 2 270.0000 6 HCO 1045 0 1 1.0903 4 122.1261 2 90.0000 7 C 1038 0 5 1.4597 1 122.5497 4 0.0000 8 C 1038 0 5 1.4565 1 121.3776 7 180.0000 9 H 1042 0 7 1.0900 5 110.3474 1 239.9207 10 H 1042 0 7 1.0914 5 112.1435 9 120.0808 11 H 1042 0 7 1.0900 5 110.3474 9 240.1615 12 H 1042 0 8 1.0904 5 110.2551 1 239.7576 13 H 1042 0 8 1.0912 5 112.0459 12 120.2424 14 H 1042 0 8 1.0904 5 110.2551 12 240.4848 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- +-------------------------------------------------+ | Optimization Cycle = 2 | +-------------------------------------------------+ RESULTS OF SOLUTE OPTIMIZATION Optimization procedure: BFGS No. Iterations = 2 Tolerance = 0.000100 kcal/mol No. Variables = 30 Energy components: Bond stretching energy = 0.09158 Angle bending energy = 0.26214 Torsional energy = 1.46601 Intrasolute non-bonded = -3.00535 Intersolute non-bonded = 0.00000 Polarization energy = 0.00000 Bond constraints energy = 0.00000 Total Energy = -1.18562 Final Dipole Moment = 4.5330 D Optimized energy = -1.18562 kcal/mol Final Z-Matrix: Z-Matrix for Reference Solutes -------------------------------------------------------------------------------- Init. Final Theta PHI I Symbol Type Type J R(IJ) K IJK L IJKL -------------------------------------------------------------------------------- 1 C 1043 0 0 0.0000 0 0.0000 0 0.0000 2 DUM -1 0 1 1.0000 0 0.0000 0 0.0000 3 DUM -1 0 2 1.0000 1 90.0000 0 0.0000 4 O 1044 0 1 1.2282 2 90.0000 3 0.0000 5 N 1037 0 1 1.3431 4 123.3783 2 270.0000 6 HCO 1045 0 1 1.0903 4 122.1261 2 90.0000 7 C 1038 0 5 1.4597 1 122.5497 4 0.0000 8 C 1038 0 5 1.4565 1 121.3776 7 180.0000 9 H 1042 0 7 1.0900 5 110.3474 1 239.9207 10 H 1042 0 7 1.0914 5 112.1435 9 120.0808 11 H 1042 0 7 1.0900 5 110.3474 9 240.1615 12 H 1042 0 8 1.0904 5 110.2551 1 239.7576 13 H 1042 0 8 1.0912 5 112.0459 12 120.2424 14 H 1042 0 8 1.0904 5 110.2551 12 240.4848 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- total CPU time(sec) = 0.3