Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is © The Royal Society of Chemistry 2003 Entering Link 1 = C:\G98W\l1.exe PID= -1962505. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ******************************************** Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998 03-Jul-2002 ******************************************** -------------------------------------- # B3LYP/6-31G(d) Opt=calcFC Freq=Raman -------------------------------------- 1/10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- Dmpa B3LYP/6-31G(d) optimization and Raman spectrum --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 R000 C 2 R001 1 B000 N 2 R002 1 B001 3 H000 0 C 3 R001 2 B002 1 H001 0 C 4 R003 2 B003 1 H002 0 C 4 R004 2 B004 1 H003 0 H 3 R005 2 B005 1 H004 0 H 3 R005 2 B005 1 H005 0 H 5 R006 3 B006 2 H006 0 H 5 R007 3 B007 2 H007 0 H 5 R007 3 B007 2 H008 0 H 6 R008 4 B008 2 H009 0 H 6 R005 4 B009 2 H010 0 H 6 R005 4 B009 2 H011 0 H 7 R008 4 B010 2 H009 0 H 7 R005 4 B009 2 H012 0 H 7 R005 4 B009 2 H013 0 Variables: R000 1.228 R001 1.531 R002 1.378 R003 1.452 R004 1.455 R005 1.099 R006 1.096 R007 1.093 R008 1.089 B000 120.7 B001 121.6 B002 111.8 B003 125.7 B004 119.1 B005 109.4 B006 110.2 B007 110.9 B008 111.5 B009 110.6 B010 108.3 H000 180. H001 0. H002 180. H003 0. H004 -122.1 H005 122.2 H006 180. H007 59.6 H008 -59.6 H009 0. H010 -120.4 H011 120.4 H012 -120.1 H013 120.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.228 calculate D2E/DX2 analyticall! ! R2 R(2,3) 1.531 calculate D2E/DX2 analyticall! ! R3 R(2,4) 1.378 calculate D2E/DX2 analyticall! ! R4 R(3,5) 1.531 calculate D2E/DX2 analyticall! ! R5 R(3,8) 1.099 calculate D2E/DX2 analyticall! ! R6 R(3,9) 1.099 calculate D2E/DX2 analyticall! ! R7 R(4,6) 1.452 calculate D2E/DX2 analyticall! ! R8 R(4,7) 1.455 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.096 calculate D2E/DX2 analyticall! ! R10 R(5,11) 1.093 calculate D2E/DX2 analyticall! ! R11 R(5,12) 1.093 calculate D2E/DX2 analyticall! ! R12 R(6,13) 1.089 calculate D2E/DX2 analyticall! ! R13 R(6,14) 1.099 calculate D2E/DX2 analyticall! ! R14 R(6,15) 1.099 calculate D2E/DX2 analyticall! ! R15 R(7,16) 1.089 calculate D2E/DX2 analyticall! ! R16 R(7,17) 1.099 calculate D2E/DX2 analyticall! ! R17 R(7,18) 1.099 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 120.7 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 121.6 calculate D2E/DX2 analyticall! ! A3 A(3,2,4) 117.7 calculate D2E/DX2 analyticall! ! A4 A(2,3,5) 111.8 calculate D2E/DX2 analyticall! ! A5 A(2,3,8) 109.4 calculate D2E/DX2 analyticall! ! A6 A(2,3,9) 109.4 calculate D2E/DX2 analyticall! ! A7 A(5,3,8) 110.0005 calculate D2E/DX2 analyticall! ! A8 A(5,3,9) 110.0794 calculate D2E/DX2 analyticall! ! A9 A(8,3,9) 105.9907 calculate D2E/DX2 analyticall! ! A10 A(2,4,6) 125.7 calculate D2E/DX2 analyticall! ! A11 A(2,4,7) 119.1 calculate D2E/DX2 analyticall! ! A12 A(6,4,7) 115.2 calculate D2E/DX2 analyticall! ! A13 A(3,5,10) 110.2 calculate D2E/DX2 analyticall! ! A14 A(3,5,11) 110.9 calculate D2E/DX2 analyticall! ! A15 A(3,5,12) 110.9 calculate D2E/DX2 analyticall! ! A16 A(10,5,11) 108.692 calculate D2E/DX2 analyticall! ! A17 A(10,5,12) 108.692 calculate D2E/DX2 analyticall! ! A18 A(11,5,12) 107.3682 calculate D2E/DX2 analyticall! ! A19 A(4,6,13) 111.5 calculate D2E/DX2 analyticall! ! A20 A(4,6,14) 110.6 calculate D2E/DX2 analyticall! ! A21 A(4,6,15) 110.6 calculate D2E/DX2 analyticall! ! A22 A(13,6,14) 108.1658 calculate D2E/DX2 analyticall! ! A23 A(13,6,15) 108.1658 calculate D2E/DX2 analyticall! ! A24 A(14,6,15) 107.6784 calculate D2E/DX2 analyticall! ! A25 A(4,7,16) 108.3 calculate D2E/DX2 analyticall! ! A26 A(4,7,17) 110.6 calculate D2E/DX2 analyticall! ! A27 A(4,7,18) 110.6 calculate D2E/DX2 analyticall! ! A28 A(16,7,17) 109.5863 calculate D2E/DX2 analyticall! ! A29 A(16,7,18) 109.5863 calculate D2E/DX2 analyticall! ! A30 A(17,7,18) 108.1593 calculate D2E/DX2 analyticall! ! D1 D(1,2,3,5) 0. calculate D2E/DX2 analyticall! ! D2 D(1,2,3,8) -122.1 calculate D2E/DX2 analyticall! ! D3 D(1,2,3,9) 122.2 calculate D2E/DX2 analyticall! ! D4 D(4,2,3,5) 180. calculate D2E/DX2 analyticall! ! D5 D(4,2,3,8) 57.9 calculate D2E/DX2 analyticall! ! D6 D(4,2,3,9) -57.8 calculate D2E/DX2 analyticall! ! D7 D(1,2,4,6) 180. calculate D2E/DX2 analyticall! ! D8 D(1,2,4,7) 0. calculate D2E/DX2 analyticall! ! D9 D(3,2,4,6) 0. calculate D2E/DX2 analyticall! ! D10 D(3,2,4,7) 180. calculate D2E/DX2 analyticall! ! D11 D(2,3,5,10) 180. calculate D2E/DX2 analyticall! ! D12 D(2,3,5,11) 59.6 calculate D2E/DX2 analyticall! ! D13 D(2,3,5,12) -59.6 calculate D2E/DX2 analyticall! ! D14 D(8,3,5,10) -58.2451 calculate D2E/DX2 analyticall! ! D15 D(8,3,5,11) -178.6451 calculate D2E/DX2 analyticall! ! D16 D(8,3,5,12) 62.1549 calculate D2E/DX2 analyticall! ! D17 D(9,3,5,10) 58.1901 calculate D2E/DX2 analyticall! ! D18 D(9,3,5,11) -62.2099 calculate D2E/DX2 analyticall! ! D19 D(9,3,5,12) 178.5901 calculate D2E/DX2 analyticall! ! D20 D(2,4,6,13) 0. calculate D2E/DX2 analyticall! ! D21 D(2,4,6,14) -120.4 calculate D2E/DX2 analyticall! ! D22 D(2,4,6,15) 120.4 calculate D2E/DX2 analyticall! ! D23 D(7,4,6,13) 180. calculate D2E/DX2 analyticall! ! D24 D(7,4,6,14) 59.6 calculate D2E/DX2 analyticall! ! D25 D(7,4,6,15) -59.6 calculate D2E/DX2 analyticall! ! D26 D(2,4,7,16) 0. calculate D2E/DX2 analyticall! ! D27 D(2,4,7,17) -120.1 calculate D2E/DX2 analyticall! ! D28 D(2,4,7,18) 120.1 calculate D2E/DX2 analyticall! ! D29 D(6,4,7,16) 180. calculate D2E/DX2 analyticall! ! D30 D(6,4,7,17) 59.9 calculate D2E/DX2 analyticall! ! D31 D(6,4,7,18) -59.9 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.228000 3 6 0 1.316434 0.000000 2.009641 4 7 0 -1.173680 0.000000 1.950053 5 6 0 2.531058 0.000000 1.077627 6 6 0 -1.277494 0.000000 3.398337 7 6 0 -2.442541 0.000000 1.238001 8 1 0 1.349087 -0.878128 2.669661 9 1 0 1.348305 0.877165 2.670978 10 1 0 3.457465 0.000000 1.663278 11 1 0 2.525849 0.880700 0.430334 12 1 0 2.525849 -0.880700 0.430334 13 1 0 -0.295398 0.000000 3.868878 14 1 0 -1.824380 -0.887293 3.746801 15 1 0 -1.824380 0.887293 3.746801 16 1 0 -2.234750 0.000000 0.169009 17 1 0 -3.032229 0.890007 1.498687 18 1 0 -3.032229 -0.890007 1.498687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228000 0.000000 3 C 2.402427 1.531000 0.000000 4 N 2.276012 1.378000 2.490826 0.000000 5 C 2.750915 2.535521 1.531000 3.806075 0.000000 6 C 3.630521 2.518403 2.942267 1.452000 4.459906 7 C 2.738366 2.442561 3.837358 1.455000 4.976183 8 H 3.117408 2.160910 1.099000 2.766459 2.168579 9 H 3.117927 2.160910 1.099000 2.765783 2.169583 10 H 3.836738 3.484757 2.168866 4.640015 1.096000 11 H 2.709378 2.791382 2.175438 4.095325 1.093000 12 H 2.709378 2.791382 2.175438 4.095325 1.093000 13 H 3.880139 2.657348 2.460643 2.110277 3.972396 14 H 4.260771 3.234194 3.697259 2.106895 5.184748 15 H 4.260771 3.234194 3.697259 2.106895 5.184748 16 H 2.241131 2.472967 3.999854 2.073158 4.851650 17 H 3.497511 3.171718 4.468115 2.109514 5.649740 18 H 3.497511 3.171718 4.468115 2.109514 5.649740 6 7 8 9 10 6 C 0.000000 7 C 2.454462 0.000000 8 H 2.863739 4.146950 0.000000 9 H 2.862392 4.146486 1.755294 0.000000 10 H 5.042843 5.915313 2.495831 2.496685 0.000000 11 H 4.904089 5.110073 3.081044 2.531227 1.778677 12 H 4.904089 5.110073 2.529696 3.081751 1.778677 13 H 1.089000 3.395840 2.216656 2.214982 4.353005 14 H 1.099000 2.731939 3.351299 3.786375 5.746846 15 H 1.099000 2.731939 3.787853 3.350138 5.746846 16 H 3.368218 1.089000 4.457382 4.457302 5.885078 17 H 2.734936 1.099000 4.867587 4.534700 6.552505 18 H 2.734936 1.099000 4.535113 4.866851 6.552505 11 12 13 14 15 11 H 0.000000 12 H 1.761400 0.000000 13 H 4.534165 4.534165 0.000000 14 H 5.748847 5.470236 1.771998 0.000000 15 H 5.470236 5.748847 1.771998 1.774586 0.000000 16 H 4.848424 4.848424 4.177333 3.708947 3.708947 17 H 5.659831 5.930346 3.728292 3.109938 2.552044 18 H 5.930346 5.659831 3.728292 2.552044 3.109938 16 17 18 16 H 0.000000 17 H 1.787772 0.000000 18 H 1.787772 1.780013 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.513494 -1.525802 -0.000014 2 6 0 0.233124 -0.330237 -0.000018 3 6 0 1.336327 0.731320 -0.000040 4 7 0 -1.074411 0.104776 -0.000004 5 6 0 2.731662 0.101240 -0.000054 6 6 0 -1.506148 1.491104 -0.000007 7 6 0 -2.147186 -0.878168 0.000017 8 1 0 1.217437 1.381368 0.878086 9 1 0 1.216351 1.382460 -0.877208 10 1 0 3.499887 0.882934 -0.000069 11 1 0 2.874365 -0.530152 -0.880752 12 1 0 2.874389 -0.530140 0.880649 13 1 0 -0.657424 2.173445 -0.000023 14 1 0 -2.118137 1.705509 0.887292 15 1 0 -2.118161 1.705497 -0.887294 16 1 0 -1.700817 -1.871484 0.000017 17 1 0 -2.780829 -0.759009 -0.889982 18 1 0 -2.780806 -0.758997 0.890031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6905692 1.7995164 1.3441425 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.3937456330 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.144298948 A.U. after 14 cycles Convg = 0.9474D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 20 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 3.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 239 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10092 -14.36006 -10.27733 -10.22552 -10.20836 Alpha occ. eigenvalues -- -10.19325 -10.16991 -1.02185 -0.92638 -0.77166 Alpha occ. eigenvalues -- -0.72215 -0.69433 -0.62426 -0.53466 -0.49501 Alpha occ. eigenvalues -- -0.47892 -0.46733 -0.44650 -0.41307 -0.40360 Alpha occ. eigenvalues -- -0.40057 -0.38268 -0.36537 -0.36251 -0.35100 Alpha occ. eigenvalues -- -0.33662 -0.24042 -0.23327 Alpha virt. eigenvalues -- 0.03458 0.08362 0.10898 0.12985 0.14641 Alpha virt. eigenvalues -- 0.15260 0.15604 0.16195 0.16668 0.18003 Alpha virt. eigenvalues -- 0.18133 0.20240 0.20292 0.22295 0.24513 Alpha virt. eigenvalues -- 0.27687 0.34165 0.38145 0.48633 0.50668 Alpha virt. eigenvalues -- 0.50827 0.54557 0.55599 0.56628 0.59314 Alpha virt. eigenvalues -- 0.60674 0.65845 0.66037 0.70673 0.72421 Alpha virt. eigenvalues -- 0.74785 0.76004 0.78442 0.80197 0.82831 Alpha virt. eigenvalues -- 0.85723 0.86388 0.87382 0.88496 0.89682 Alpha virt. eigenvalues -- 0.91250 0.91301 0.92604 0.94108 0.95699 Alpha virt. eigenvalues -- 0.97236 0.99515 1.04829 1.05214 1.08581 Alpha virt. eigenvalues -- 1.18779 1.29588 1.33699 1.38104 1.39541 Alpha virt. eigenvalues -- 1.40988 1.42604 1.45772 1.58937 1.65201 Alpha virt. eigenvalues -- 1.75126 1.77981 1.78805 1.82766 1.86008 Alpha virt. eigenvalues -- 1.89627 1.92614 1.94991 1.95319 1.99133 Alpha virt. eigenvalues -- 2.01764 2.02831 2.07876 2.10979 2.11808 Alpha virt. eigenvalues -- 2.19111 2.25855 2.25964 2.28028 2.31691 Alpha virt. eigenvalues -- 2.36243 2.37824 2.41898 2.47513 2.50830 Alpha virt. eigenvalues -- 2.58842 2.65506 2.66316 2.72020 2.94744 Alpha virt. eigenvalues -- 3.02663 3.18350 3.99056 4.04303 4.16876 Alpha virt. eigenvalues -- 4.24608 4.33061 4.40845 4.54884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.082674 0.590474 -0.097971 -0.090993 0.005595 0.002930 2 C 0.590474 4.332209 0.317825 0.300453 -0.031134 -0.030093 3 C -0.097971 0.317825 5.289386 -0.124346 0.356605 -0.000953 4 N -0.090993 0.300453 -0.124346 6.970315 0.003972 0.304224 5 C 0.005595 -0.031134 0.356605 0.003972 5.031068 0.000482 6 C 0.002930 -0.030093 -0.000953 0.304224 0.000482 4.978964 7 C -0.013634 -0.026248 0.006343 0.292723 -0.000115 -0.057964 8 H 0.001234 -0.023828 0.356323 0.001161 -0.033933 -0.002347 9 H 0.001236 -0.023832 0.356299 0.001165 -0.033826 -0.002355 10 H 0.000731 0.004836 -0.032144 -0.000033 0.361639 -0.000008 11 H 0.003920 -0.003544 -0.033008 0.000165 0.383306 -0.000022 12 H 0.003919 -0.003549 -0.032976 0.000165 0.383313 -0.000022 13 H 0.000062 -0.008722 0.009635 -0.028281 0.000001 0.372980 14 H -0.000026 0.001058 -0.000258 -0.046431 -0.000009 0.373852 15 H -0.000026 0.001057 -0.000258 -0.046432 -0.000009 0.373849 16 H 0.026469 -0.001846 0.001406 -0.037323 -0.000030 0.004677 17 H 0.000657 0.001078 -0.000112 -0.045939 0.000002 -0.001607 18 H 0.000657 0.001079 -0.000112 -0.045940 0.000002 -0.001608 7 8 9 10 11 12 1 O -0.013634 0.001234 0.001236 0.000731 0.003920 0.003919 2 C -0.026248 -0.023828 -0.023832 0.004836 -0.003544 -0.003549 3 C 0.006343 0.356323 0.356299 -0.032144 -0.033008 -0.032976 4 N 0.292723 0.001161 0.001165 -0.000033 0.000165 0.000165 5 C -0.000115 -0.033933 -0.033826 0.361639 0.383306 0.383313 6 C -0.057964 -0.002347 -0.002355 -0.000008 -0.000022 -0.000022 7 C 4.997974 -0.000202 -0.000202 0.000001 -0.000002 -0.000002 8 H -0.000202 0.582062 -0.037806 -0.002301 0.004742 -0.004035 9 H -0.000202 -0.037806 0.581995 -0.002301 -0.004020 0.004734 10 H 0.000001 -0.002301 -0.002301 0.599123 -0.030759 -0.030767 11 H -0.000002 0.004742 -0.004020 -0.030759 0.543623 -0.027262 12 H -0.000002 -0.004035 0.004734 -0.030767 -0.027262 0.543607 13 H 0.004684 0.001340 0.001341 0.000002 0.000006 0.000006 14 H -0.001982 0.000268 0.000079 0.000000 0.000000 0.000002 15 H -0.001982 0.000079 0.000269 0.000000 0.000002 0.000000 16 H 0.368652 -0.000037 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.376343 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.376344 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000062 -0.000026 -0.000026 0.026469 0.000657 0.000657 2 C -0.008722 0.001058 0.001057 -0.001846 0.001078 0.001079 3 C 0.009635 -0.000258 -0.000258 0.001406 -0.000112 -0.000112 4 N -0.028281 -0.046431 -0.046432 -0.037323 -0.045939 -0.045940 5 C 0.000001 -0.000009 -0.000009 -0.000030 0.000002 0.000002 6 C 0.372980 0.373852 0.373849 0.004677 -0.001607 -0.001608 7 C 0.004684 -0.001982 -0.001982 0.368652 0.376343 0.376344 8 H 0.001340 0.000268 0.000079 -0.000037 -0.000010 0.000023 9 H 0.001341 0.000079 0.000269 -0.000037 0.000023 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000006 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.531607 -0.027652 -0.027654 -0.000216 -0.000020 -0.000020 14 H -0.027652 0.587095 -0.047828 -0.000074 -0.002004 0.007294 15 H -0.027654 -0.047828 0.587104 -0.000074 0.007295 -0.002004 16 H -0.000216 -0.000074 -0.000074 0.478822 -0.023380 -0.023380 17 H -0.000020 -0.002004 0.007295 -0.023380 0.585085 -0.045105 18 H -0.000020 0.007294 -0.002004 -0.023380 -0.045105 0.585085 Total atomic charges: 1 1 O -0.517907 2 C 0.602727 3 C -0.371682 4 N -0.408624 5 C -0.426932 6 C -0.314978 7 C -0.320730 8 H 0.157268 9 H 0.157248 10 H 0.131981 11 H 0.162860 12 H 0.162873 13 H 0.170902 14 H 0.156614 15 H 0.156612 16 H 0.206381 17 H 0.147694 18 H 0.147694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517907 2 C 0.602727 3 C -0.057166 4 N -0.408624 5 C 0.030782 6 C 0.169149 7 C 0.181039 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.4475 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.6440 Y= 3.1133 Z= 0.0004 Tot= 3.5207 Quadrupole moment (Debye-Ang): XX= -40.6049 YY= -46.3053 ZZ= -43.4299 XY= 1.8401 XZ= 0.0017 YZ= -0.0004 Octapole moment (Debye-Ang**2): XXX= -7.6070 YYY= 4.4378 ZZZ= 0.0015 XYY= -5.8433 XXY= -1.2415 XXZ= 0.0046 XZZ= -0.3383 YZZ= -1.4587 YYZ= -0.0010 XYZ= 0.0005 Hexadecapole moment (Debye-Ang**3): XXXX= -843.2261 YYYY= -325.4856 ZZZZ= -68.2418 XXXY= -1.2803 XXXZ= 0.0113 YYYX= 3.0971 YYYZ= -0.0035 ZZZX= 0.0034 ZZZY= 0.0012 XXYY= -191.0689 XXZZ= -148.1826 YYZZ= -63.8584 XXYZ= 0.0016 YYXZ= 0.0007 ZZXY= -2.9975 N-N= 3.203937456330D+02 E-N=-1.401477478974D+03 KE= 3.240052667850D+02 Exact polarizability: 78.146 -2.905 63.898 0.003 0.001 47.820 Approx polarizability: 94.710 -10.328 96.289 0.005 0.001 68.501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000112219 -0.000001841 0.000349644 2 6 -0.000627224 0.000000924 -0.001022922 3 6 0.001487581 -0.000091698 0.000191154 4 7 -0.000241012 0.000001720 0.000598370 5 6 -0.000678337 0.000078158 0.001247450 6 6 0.000591319 -0.000001453 -0.000206842 7 6 -0.000167207 0.000000435 -0.000065208 8 1 -0.000008856 0.000284876 -0.000121629 9 1 0.000085938 -0.000268686 -0.000188037 10 1 -0.000261797 -0.000000478 -0.000193141 11 1 0.000026650 0.000035731 -0.000168739 12 1 0.000007086 -0.000034491 -0.000156044 13 1 -0.000198169 -0.000003427 -0.000188068 14 1 -0.000113970 -0.000175652 0.000036252 15 1 -0.000115026 0.000175789 0.000035989 16 1 -0.000122666 0.000000011 -0.000004907 17 1 0.000223831 -0.000176191 -0.000071633 18 1 0.000224078 0.000176272 -0.000071692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487581 RMS 0.000370723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001164677 RMS 0.000210315 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00004 0.00113 0.00201 0.00244 0.00589 Eigenvalues --- 0.01578 0.03615 0.04355 0.04418 0.04635 Eigenvalues --- 0.04777 0.06357 0.06364 0.06579 0.06624 Eigenvalues --- 0.07897 0.11026 0.12779 0.12907 0.13463 Eigenvalues --- 0.15238 0.16505 0.16641 0.16737 0.17762 Eigenvalues --- 0.18331 0.20207 0.21202 0.22731 0.24395 Eigenvalues --- 0.29717 0.31083 0.32528 0.32618 0.32655 Eigenvalues --- 0.32840 0.33117 0.33600 0.34060 0.34507 Eigenvalues --- 0.35213 0.35404 0.35734 0.37338 0.38215 Eigenvalues --- 0.45556 0.49158 0.815861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34588662D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00124635 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32058 -0.00035 0.00000 -0.00075 -0.00075 2.31984 R2 2.89317 0.00088 0.00000 0.00389 0.00389 2.89706 R3 2.60404 -0.00004 0.00000 0.00014 0.00014 2.60418 R4 2.89317 -0.00116 0.00000 -0.00453 -0.00453 2.88864 R5 2.07681 -0.00030 0.00000 -0.00093 -0.00093 2.07588 R6 2.07681 -0.00032 0.00000 -0.00093 -0.00093 2.07588 R7 2.74388 -0.00034 0.00000 -0.00109 -0.00109 2.74279 R8 2.74955 -0.00003 0.00000 0.00006 0.00006 2.74961 R9 2.07114 -0.00032 0.00000 -0.00092 -0.00092 2.07022 R10 2.06547 0.00013 0.00000 0.00053 0.00053 2.06600 R11 2.06547 0.00012 0.00000 0.00053 0.00053 2.06600 R12 2.05791 -0.00026 0.00000 -0.00086 -0.00086 2.05705 R13 2.07681 0.00021 0.00000 0.00070 0.00070 2.07750 R14 2.07681 0.00021 0.00000 0.00070 0.00070 2.07751 R15 2.05791 -0.00002 0.00000 -0.00009 -0.00009 2.05782 R16 2.07681 -0.00028 0.00000 -0.00084 -0.00084 2.07597 R17 2.07681 -0.00028 0.00000 -0.00084 -0.00084 2.07596 A1 2.10661 0.00027 0.00000 0.00049 0.00049 2.10710 A2 2.12232 0.00001 0.00000 0.00047 0.00047 2.12279 A3 2.05425 -0.00027 0.00000 -0.00096 -0.00096 2.05329 A4 1.95128 0.00001 0.00000 -0.00013 -0.00013 1.95115 A5 1.90939 0.00000 0.00000 -0.00023 -0.00023 1.90916 A6 1.90939 0.00006 0.00000 -0.00023 -0.00023 1.90916 A7 1.91987 0.00004 0.00000 0.00112 0.00112 1.92099 A8 1.92125 -0.00009 0.00000 -0.00026 -0.00026 1.92099 A9 1.84989 -0.00002 0.00000 -0.00028 -0.00028 1.84961 A10 2.19388 -0.00017 0.00000 -0.00045 -0.00045 2.19343 A11 2.07869 -0.00013 0.00000 -0.00075 -0.00075 2.07793 A12 2.01062 0.00030 0.00000 0.00120 0.00120 2.01182 A13 1.92335 0.00002 0.00000 0.00102 0.00102 1.92438 A14 1.93557 0.00009 0.00000 0.00091 0.00091 1.93648 A15 1.93557 0.00005 0.00000 0.00091 0.00091 1.93648 A16 1.89703 -0.00003 0.00000 -0.00045 -0.00045 1.89658 A17 1.89703 -0.00002 0.00000 -0.00045 -0.00045 1.89658 A18 1.87393 -0.00012 0.00000 -0.00207 -0.00207 1.87185 A19 1.94604 -0.00011 0.00000 -0.00052 -0.00052 1.94552 A20 1.93033 -0.00002 0.00000 0.00006 0.00006 1.93039 A21 1.93033 -0.00002 0.00000 0.00006 0.00006 1.93040 A22 1.88785 0.00006 0.00000 0.00030 0.00030 1.88815 A23 1.88785 0.00006 0.00000 0.00030 0.00030 1.88815 A24 1.87934 0.00003 0.00000 -0.00018 -0.00018 1.87917 A25 1.89019 0.00020 0.00000 0.00103 0.00103 1.89122 A26 1.93033 -0.00010 0.00000 -0.00056 -0.00056 1.92977 A27 1.93033 -0.00011 0.00000 -0.00056 -0.00056 1.92977 A28 1.91264 -0.00005 0.00000 -0.00038 -0.00038 1.91226 A29 1.91264 -0.00005 0.00000 -0.00038 -0.00038 1.91226 A30 1.88774 0.00011 0.00000 0.00085 0.00085 1.88858 D1 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 D2 -2.13105 -0.00002 0.00000 -0.00118 -0.00118 -2.13222 D3 2.13279 -0.00002 0.00000 -0.00058 -0.00058 2.13221 D4 3.14159 0.00004 0.00000 -0.00001 -0.00001 3.14159 D5 1.01055 -0.00002 0.00000 -0.00118 -0.00118 1.00937 D6 -1.00880 -0.00003 0.00000 -0.00059 -0.00059 -1.00939 D7 3.14159 -0.00001 0.00000 0.00001 0.00001 3.14161 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14160 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04022 -0.00003 0.00000 -0.00071 -0.00071 1.03951 D13 -1.04022 0.00002 0.00000 0.00070 0.00070 -1.03951 D14 -1.01657 0.00003 0.00000 0.00039 0.00039 -1.01618 D15 -3.11794 0.00000 0.00000 -0.00031 -0.00031 -3.11826 D16 1.08481 0.00006 0.00000 0.00110 0.00110 1.08591 D17 1.01561 -0.00002 0.00000 0.00056 0.00056 1.01617 D18 -1.08577 -0.00006 0.00000 -0.00014 -0.00014 -1.08591 D19 3.11699 0.00000 0.00000 0.00127 0.00127 3.11825 D20 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D21 -2.10138 0.00001 0.00000 -0.00012 -0.00012 -2.10149 D22 2.10138 0.00000 0.00000 0.00002 0.00002 2.10140 D23 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D24 1.04022 0.00000 0.00000 -0.00009 -0.00009 1.04012 D25 -1.04022 -0.00001 0.00000 0.00005 0.00005 -1.04017 D26 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D27 -2.09614 0.00000 0.00000 0.00019 0.00019 -2.09595 D28 2.09614 0.00000 0.00000 -0.00014 -0.00014 2.09600 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14160 D30 1.04545 0.00000 0.00000 0.00017 0.00017 1.04562 D31 -1.04545 0.00000 0.00000 -0.00016 -0.00016 -1.04561 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.004667 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-6.728525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.150442 0.000082 -1.603375 2 6 0 0.150705 -0.000001 -0.375770 3 6 0 1.468693 -0.000068 0.407287 4 7 0 -1.022542 -0.000039 0.347128 5 6 0 2.681554 -0.000026 -0.523084 6 6 0 -1.124670 -0.000120 1.794952 7 6 0 -2.291382 0.000037 -0.365025 8 1 0 1.500383 -0.877272 1.067764 9 1 0 1.500406 0.877055 1.067871 10 1 0 3.608063 -0.000071 0.061499 11 1 0 2.676922 0.880268 -1.171409 12 1 0 2.676903 -0.880242 -1.171515 13 1 0 -0.142208 -0.000199 2.263668 14 1 0 -1.671442 -0.887647 2.144159 15 1 0 -1.671353 0.887419 2.144270 16 1 0 -2.084625 0.000091 -1.434169 17 1 0 -2.880301 0.889957 -0.104186 18 1 0 -2.880351 -0.889878 -0.104283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.227605 0.000000 3 C 2.404277 1.533060 0.000000 4 N 2.276039 1.378074 2.491961 0.000000 5 C 2.752010 2.535133 1.528601 3.804943 0.000000 6 C 3.629674 2.517661 2.941283 1.451422 4.456527 7 C 2.737885 2.442111 3.838572 1.455032 4.975448 8 H 3.118826 2.162181 1.098509 2.766587 2.166916 9 H 3.118821 2.162180 1.098509 2.766592 2.166914 10 H 3.837570 3.484900 2.167135 4.639405 1.095516 11 H 2.710060 2.791001 2.174187 4.094743 1.093282 12 H 2.710070 2.791005 2.174188 4.094744 1.093282 13 H 3.878101 2.655641 2.457875 2.109055 3.967318 14 H 4.260438 3.233910 3.696615 2.106713 5.181759 15 H 4.260417 3.233886 3.696571 2.106718 5.181712 16 H 2.241462 2.473238 4.002128 2.073894 4.852477 17 H 3.496405 3.170612 4.468500 2.108802 5.648166 18 H 3.496428 3.170628 4.468517 2.108800 5.648187 6 7 8 9 10 6 C 0.000000 7 C 2.454937 0.000000 8 H 2.861660 4.147293 0.000000 9 H 2.861662 4.147290 1.754327 0.000000 10 H 5.040200 5.914843 2.494868 2.494865 0.000000 11 H 4.901681 5.109707 3.080112 2.529540 1.778224 12 H 4.901683 5.109714 2.529541 3.080111 1.778224 13 H 1.088544 3.395435 2.213040 2.213072 4.349032 14 H 1.099368 2.732822 3.349508 3.785920 5.744426 15 H 1.099369 2.732846 3.785883 3.349448 5.744372 16 H 3.368788 1.088952 4.458891 4.458892 5.885891 17 H 2.735178 1.098553 4.866924 4.534807 6.551218 18 H 2.735174 1.098553 4.534829 4.866932 6.551240 11 12 13 14 15 11 H 0.000000 12 H 1.760510 0.000000 13 H 4.530173 4.530159 0.000000 14 H 5.746893 5.468258 1.772118 0.000000 15 H 5.468206 5.746859 1.772120 1.775066 0.000000 16 H 4.849338 4.849342 4.176958 3.709882 3.709902 17 H 5.658779 5.929192 3.727769 3.110670 2.552864 18 H 5.929203 5.658811 3.727753 2.552833 3.110700 16 17 18 16 H 0.000000 17 H 1.787125 0.000000 18 H 1.787126 1.779835 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.511511 -1.526984 0.000001 2 6 0 -0.232453 -0.331517 -0.000002 3 6 0 -1.337706 0.730880 0.000001 4 7 0 1.074500 0.105475 -0.000009 5 6 0 -2.730441 0.100870 0.000000 6 6 0 1.503369 1.492088 0.000002 7 6 0 2.148027 -0.876695 0.000002 8 1 0 -1.218288 1.381303 -0.877160 9 1 0 -1.218288 1.381295 0.877167 10 1 0 -3.499640 0.880925 0.000006 11 1 0 -2.873442 -0.531563 0.880252 12 1 0 -2.873447 -0.531554 -0.880258 13 1 0 0.653320 2.172047 -0.000033 14 1 0 2.115254 1.707789 -0.887511 15 1 0 2.115192 1.707800 0.887556 16 1 0 1.703433 -1.870754 -0.000011 17 1 0 2.780846 -0.756751 0.889931 18 1 0 2.780874 -0.756739 -0.889905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880122 1.8005164 1.3444704 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.144305738 A.U. after 15 cycles Convg = 0.5217D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001058 0.000000005 -0.000001030 2 6 -0.000004786 0.000000011 -0.000002769 3 6 -0.000001581 0.000000062 0.000005755 4 7 -0.000000282 0.000000007 0.000002220 5 6 0.000004583 -0.000000039 -0.000005760 6 6 0.000000473 0.000000010 0.000000379 7 6 -0.000001034 -0.000000033 0.000000297 8 1 0.000000874 -0.000000394 -0.000000315 9 1 0.000000684 0.000000393 -0.000000122 10 1 0.000000518 -0.000000015 -0.000001220 11 1 -0.000000346 0.000000263 -0.000001178 12 1 -0.000000363 -0.000000315 -0.000001214 13 1 0.000001440 0.000000016 0.000000076 14 1 0.000000755 -0.000000149 0.000000738 15 1 0.000000752 0.000000168 0.000000730 16 1 -0.000000688 0.000000002 0.000000675 17 1 0.000000011 0.000000260 0.000001370 18 1 0.000000047 -0.000000251 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007405 RMS 0.000001126 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.01D+00 RLast= 8.21D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00004 0.00113 0.00201 0.00244 0.00589 Eigenvalues --- 0.01578 0.03615 0.04355 0.04418 0.04636 Eigenvalues --- 0.04777 0.06357 0.06364 0.06579 0.06624 Eigenvalues --- 0.07899 0.11026 0.12786 0.12907 0.13463 Eigenvalues --- 0.15238 0.16505 0.16641 0.16734 0.17762 Eigenvalues --- 0.18331 0.20198 0.21180 0.22715 0.24396 Eigenvalues --- 0.29722 0.31124 0.32528 0.32618 0.32655 Eigenvalues --- 0.32836 0.33117 0.33609 0.34070 0.34507 Eigenvalues --- 0.35219 0.35404 0.35736 0.37338 0.38214 Eigenvalues --- 0.45554 0.49161 0.815921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31984 0.00000 0.00000 0.00000 0.00000 2.31984 R2 2.89706 0.00001 0.00000 0.00003 0.00002 2.89708 R3 2.60418 0.00000 0.00000 0.00000 0.00000 2.60418 R4 2.88864 0.00001 0.00000 0.00002 0.00003 2.88866 R5 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R6 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R7 2.74279 0.00000 0.00000 0.00000 0.00000 2.74279 R8 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 R9 2.07022 0.00000 0.00000 0.00000 0.00000 2.07023 R10 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R11 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R12 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R13 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R14 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R17 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A1 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A2 2.12279 0.00000 0.00000 0.00000 0.00000 2.12280 A3 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 A4 1.95115 0.00000 0.00000 0.00000 0.00000 1.95115 A5 1.90916 0.00000 0.00000 0.00000 0.00000 1.90916 A6 1.90916 0.00000 0.00000 0.00000 0.00000 1.90916 A7 1.92099 0.00000 0.00000 0.00000 -0.00001 1.92098 A8 1.92099 0.00000 0.00000 0.00000 0.00000 1.92098 A9 1.84961 0.00000 0.00000 0.00000 0.00000 1.84961 A10 2.19343 0.00000 0.00000 0.00000 0.00000 2.19343 A11 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A12 2.01182 0.00000 0.00000 0.00000 0.00000 2.01183 A13 1.92438 0.00000 0.00000 0.00000 -0.00001 1.92437 A14 1.93648 0.00000 0.00000 0.00000 0.00000 1.93648 A15 1.93648 0.00000 0.00000 0.00000 0.00000 1.93648 A16 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A17 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A18 1.87185 0.00000 0.00000 0.00000 0.00001 1.87186 A19 1.94552 0.00000 0.00000 0.00000 0.00000 1.94552 A20 1.93039 0.00000 0.00000 0.00000 0.00000 1.93039 A21 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A22 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A23 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A24 1.87917 0.00000 0.00000 0.00000 0.00000 1.87917 A25 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A26 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A27 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A28 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A29 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A30 1.88858 0.00000 0.00000 0.00000 0.00000 1.88859 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.13222 0.00000 0.00000 0.00001 0.00001 -2.13221 D3 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 D4 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D5 1.00937 0.00000 0.00000 0.00001 0.00001 1.00938 D6 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00938 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03951 0.00000 0.00000 0.00001 0.00001 1.03951 D13 -1.03951 0.00000 0.00000 0.00000 0.00000 -1.03951 D14 -1.01618 0.00000 0.00000 0.00000 0.00000 -1.01617 D15 -3.11826 0.00000 0.00000 0.00001 0.00001 -3.11825 D16 1.08591 0.00000 0.00000 0.00000 0.00000 1.08591 D17 1.01617 0.00000 0.00000 0.00000 0.00000 1.01617 D18 -1.08591 0.00000 0.00000 0.00001 0.00001 -1.08591 D19 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D20 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D21 -2.10149 0.00000 0.00000 0.00002 0.00002 -2.10147 D22 2.10140 0.00000 0.00000 0.00002 0.00002 2.10142 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 1.04012 0.00000 0.00000 0.00001 0.00001 1.04013 D25 -1.04017 0.00000 0.00000 0.00001 0.00001 -1.04016 D26 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 -2.09595 0.00000 0.00000 -0.00001 -0.00001 -2.09596 D28 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.04562 0.00000 0.00000 0.00000 0.00000 1.04562 D31 -1.04561 0.00000 0.00000 0.00000 0.00000 -1.04562 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.778745D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2276 -DE/DX = 0. ! ! R2 R(2,3) 1.5331 -DE/DX = 0. ! ! R3 R(2,4) 1.3781 -DE/DX = 0. ! ! R4 R(3,5) 1.5286 -DE/DX = 0. ! ! R5 R(3,8) 1.0985 -DE/DX = 0. ! ! R6 R(3,9) 1.0985 -DE/DX = 0. ! ! R7 R(4,6) 1.4514 -DE/DX = 0. ! ! R8 R(4,7) 1.455 -DE/DX = 0. ! ! R9 R(5,10) 1.0955 -DE/DX = 0. ! ! R10 R(5,11) 1.0933 -DE/DX = 0. ! ! R11 R(5,12) 1.0933 -DE/DX = 0. ! ! R12 R(6,13) 1.0885 -DE/DX = 0. ! ! R13 R(6,14) 1.0994 -DE/DX = 0. ! ! R14 R(6,15) 1.0994 -DE/DX = 0. ! ! R15 R(7,16) 1.089 -DE/DX = 0. ! ! R16 R(7,17) 1.0986 -DE/DX = 0. ! ! R17 R(7,18) 1.0986 -DE/DX = 0. ! ! A1 A(1,2,3) 120.7281 -DE/DX = 0. ! ! A2 A(1,2,4) 121.6271 -DE/DX = 0. ! ! A3 A(3,2,4) 117.6448 -DE/DX = 0. ! ! A4 A(2,3,5) 111.7928 -DE/DX = 0. ! ! A5 A(2,3,8) 109.3867 -DE/DX = 0. ! ! A6 A(2,3,9) 109.3866 -DE/DX = 0. ! ! A7 A(5,3,8) 110.0645 -DE/DX = 0. ! ! A8 A(5,3,9) 110.0644 -DE/DX = 0. ! ! A9 A(8,3,9) 105.9749 -DE/DX = 0. ! ! A10 A(2,4,6) 125.6743 -DE/DX = 0. ! ! A11 A(2,4,7) 119.0568 -DE/DX = 0. ! ! A12 A(6,4,7) 115.269 -DE/DX = 0. ! ! A13 A(3,5,10) 110.2587 -DE/DX = 0. ! ! A14 A(3,5,11) 110.9523 -DE/DX = 0. ! ! A15 A(3,5,12) 110.9523 -DE/DX = 0. ! ! A16 A(10,5,11) 108.6662 -DE/DX = 0. ! ! A17 A(10,5,12) 108.6662 -DE/DX = 0. ! ! A18 A(11,5,12) 107.2494 -DE/DX = 0. ! ! A19 A(4,6,13) 111.4701 -DE/DX = 0. ! ! A20 A(4,6,14) 110.6034 -DE/DX = 0. ! ! A21 A(4,6,15) 110.6037 -DE/DX = 0. ! ! A22 A(13,6,14) 108.1828 -DE/DX = 0. ! ! A23 A(13,6,15) 108.1829 -DE/DX = 0. ! ! A24 A(14,6,15) 107.6683 -DE/DX = 0. ! ! A25 A(4,7,16) 108.3588 -DE/DX = 0. ! ! A26 A(4,7,17) 110.5678 -DE/DX = 0. ! ! A27 A(4,7,18) 110.5677 -DE/DX = 0. ! ! A28 A(16,7,17) 109.5644 -DE/DX = 0. ! ! A29 A(16,7,18) 109.5645 -DE/DX = 0. ! ! A30 A(17,7,18) 108.2078 -DE/DX = 0. ! ! D1 D(1,2,3,5) -0.0003 -DE/DX = 0. ! ! D2 D(1,2,3,8) -122.1674 -DE/DX = 0. ! ! D3 D(1,2,3,9) 122.1665 -DE/DX = 0. ! ! D4 D(4,2,3,5) 179.9996 -DE/DX = 0. ! ! D5 D(4,2,3,8) 57.8326 -DE/DX = 0. ! ! D6 D(4,2,3,9) -57.8335 -DE/DX = 0. ! ! D7 D(1,2,4,6) -179.9992 -DE/DX = 0. ! ! D8 D(1,2,4,7) -0.0007 -DE/DX = 0. ! ! D9 D(3,2,4,6) 0.0008 -DE/DX = 0. ! ! D10 D(3,2,4,7) 179.9993 -DE/DX = 0. ! ! D11 D(2,3,5,10) 179.9998 -DE/DX = 0. ! ! D12 D(2,3,5,11) 59.5594 -DE/DX = 0. ! ! D13 D(2,3,5,12) -59.5598 -DE/DX = 0. ! ! D14 D(8,3,5,10) -58.2225 -DE/DX = 0. ! ! D15 D(8,3,5,11) -178.6629 -DE/DX = 0. ! ! D16 D(8,3,5,12) 62.2179 -DE/DX = 0. ! ! D17 D(9,3,5,10) 58.2223 -DE/DX = 0. ! ! D18 D(9,3,5,11) -62.2181 -DE/DX = 0. ! ! D19 D(9,3,5,12) 178.6627 -DE/DX = 0. ! ! D20 D(2,4,6,13) -0.0029 -DE/DX = 0. ! ! D21 D(2,4,6,14) -120.4067 -DE/DX = 0. ! ! D22 D(2,4,6,15) 120.4013 -DE/DX = 0. ! ! D23 D(7,4,6,13) 179.9986 -DE/DX = 0. ! ! D24 D(7,4,6,14) 59.5947 -DE/DX = 0. ! ! D25 D(7,4,6,15) -59.5972 -DE/DX = 0. ! ! D26 D(2,4,7,16) 0.0015 -DE/DX = 0. ! ! D27 D(2,4,7,17) -120.0891 -DE/DX = 0. ! ! D28 D(2,4,7,18) 120.0921 -DE/DX = 0. ! ! D29 D(6,4,7,16) -179.9999 -DE/DX = 0. ! ! D30 D(6,4,7,17) 59.9096 -DE/DX = 0. ! ! D31 D(6,4,7,18) -59.9092 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.150664 0.000103 -1.603317 2 6 0 0.150927 0.000020 -0.375712 3 6 0 1.468915 -0.000047 0.407346 4 7 0 -1.022319 -0.000017 0.347186 5 6 0 2.681777 -0.000004 -0.523025 6 6 0 -1.124448 -0.000098 1.795010 7 6 0 -2.291160 0.000059 -0.364967 8 1 0 1.500605 -0.877251 1.067823 9 1 0 1.500629 0.877076 1.067930 10 1 0 3.608285 -0.000049 0.061557 11 1 0 2.677144 0.880290 -1.171350 12 1 0 2.677126 -0.880220 -1.171456 13 1 0 -0.141985 -0.000178 2.263726 14 1 0 -1.671219 -0.887626 2.144217 15 1 0 -1.671131 0.887440 2.144329 16 1 0 -2.084402 0.000112 -1.434110 17 1 0 -2.880078 0.889979 -0.104127 18 1 0 -2.880128 -0.889856 -0.104225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.227605 0.000000 3 C 2.404277 1.533060 0.000000 4 N 2.276039 1.378074 2.491961 0.000000 5 C 2.752010 2.535133 1.528601 3.804943 0.000000 6 C 3.629674 2.517661 2.941283 1.451422 4.456527 7 C 2.737885 2.442111 3.838572 1.455032 4.975448 8 H 3.118826 2.162181 1.098509 2.766587 2.166916 9 H 3.118821 2.162180 1.098509 2.766592 2.166914 10 H 3.837570 3.484900 2.167135 4.639405 1.095516 11 H 2.710060 2.791001 2.174187 4.094743 1.093282 12 H 2.710070 2.791005 2.174188 4.094744 1.093282 13 H 3.878101 2.655641 2.457875 2.109055 3.967318 14 H 4.260438 3.233910 3.696615 2.106713 5.181759 15 H 4.260417 3.233886 3.696571 2.106718 5.181712 16 H 2.241462 2.473238 4.002128 2.073894 4.852477 17 H 3.496405 3.170612 4.468500 2.108802 5.648166 18 H 3.496428 3.170628 4.468517 2.108800 5.648187 6 7 8 9 10 6 C 0.000000 7 C 2.454937 0.000000 8 H 2.861660 4.147293 0.000000 9 H 2.861662 4.147290 1.754327 0.000000 10 H 5.040200 5.914843 2.494868 2.494865 0.000000 11 H 4.901681 5.109707 3.080112 2.529540 1.778224 12 H 4.901683 5.109714 2.529541 3.080111 1.778224 13 H 1.088544 3.395435 2.213040 2.213072 4.349032 14 H 1.099368 2.732822 3.349508 3.785920 5.744426 15 H 1.099369 2.732846 3.785883 3.349448 5.744372 16 H 3.368788 1.088952 4.458891 4.458892 5.885891 17 H 2.735178 1.098553 4.866924 4.534807 6.551218 18 H 2.735174 1.098553 4.534829 4.866932 6.551240 11 12 13 14 15 11 H 0.000000 12 H 1.760510 0.000000 13 H 4.530173 4.530159 0.000000 14 H 5.746893 5.468258 1.772118 0.000000 15 H 5.468206 5.746859 1.772120 1.775066 0.000000 16 H 4.849338 4.849342 4.176958 3.709882 3.709902 17 H 5.658779 5.929192 3.727769 3.110670 2.552864 18 H 5.929203 5.658811 3.727753 2.552833 3.110700 16 17 18 16 H 0.000000 17 H 1.787125 0.000000 18 H 1.787126 1.779835 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.511511 -1.526984 0.000001 2 6 0 -0.232453 -0.331517 -0.000002 3 6 0 -1.337706 0.730880 0.000001 4 7 0 1.074500 0.105475 -0.000009 5 6 0 -2.730441 0.100870 0.000000 6 6 0 1.503369 1.492088 0.000002 7 6 0 2.148027 -0.876695 0.000002 8 1 0 -1.218288 1.381303 -0.877160 9 1 0 -1.218288 1.381295 0.877167 10 1 0 -3.499640 0.880925 0.000006 11 1 0 -2.873442 -0.531563 0.880252 12 1 0 -2.873447 -0.531554 -0.880258 13 1 0 0.653320 2.172047 -0.000033 14 1 0 2.115254 1.707789 -0.887511 15 1 0 2.115192 1.707800 0.887556 16 1 0 1.703433 -1.870754 -0.000011 17 1 0 2.780846 -0.756751 0.889931 18 1 0 2.780874 -0.756739 -0.889905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880122 1.8005164 1.3444704 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10105 -14.36003 -10.27739 -10.22550 -10.20829 Alpha occ. eigenvalues -- -10.19311 -10.16973 -1.02204 -0.92651 -0.77184 Alpha occ. eigenvalues -- -0.72226 -0.69428 -0.62412 -0.53471 -0.49503 Alpha occ. eigenvalues -- -0.47894 -0.46740 -0.44655 -0.41309 -0.40366 Alpha occ. eigenvalues -- -0.40063 -0.38287 -0.36525 -0.36281 -0.35099 Alpha occ. eigenvalues -- -0.33660 -0.24050 -0.23328 Alpha virt. eigenvalues -- 0.03470 0.08369 0.10903 0.13003 0.14640 Alpha virt. eigenvalues -- 0.15245 0.15621 0.16198 0.16654 0.18018 Alpha virt. eigenvalues -- 0.18133 0.20240 0.20302 0.22296 0.24593 Alpha virt. eigenvalues -- 0.27648 0.34161 0.38137 0.48628 0.50659 Alpha virt. eigenvalues -- 0.50822 0.54569 0.55613 0.56628 0.59315 Alpha virt. eigenvalues -- 0.60700 0.65858 0.66044 0.70682 0.72478 Alpha virt. eigenvalues -- 0.74790 0.76023 0.78450 0.80188 0.82855 Alpha virt. eigenvalues -- 0.85736 0.86387 0.87410 0.88472 0.89692 Alpha virt. eigenvalues -- 0.91224 0.91323 0.92602 0.94108 0.95715 Alpha virt. eigenvalues -- 0.97248 0.99547 1.04848 1.05226 1.08580 Alpha virt. eigenvalues -- 1.18757 1.29608 1.33707 1.38163 1.39551 Alpha virt. eigenvalues -- 1.40981 1.42577 1.45763 1.58884 1.65167 Alpha virt. eigenvalues -- 1.75114 1.77973 1.78764 1.82742 1.85969 Alpha virt. eigenvalues -- 1.89645 1.92671 1.95035 1.95333 1.99301 Alpha virt. eigenvalues -- 2.01792 2.02835 2.07864 2.10972 2.11814 Alpha virt. eigenvalues -- 2.19110 2.25867 2.26036 2.28083 2.31809 Alpha virt. eigenvalues -- 2.36299 2.37818 2.41972 2.47505 2.50799 Alpha virt. eigenvalues -- 2.58910 2.65558 2.66338 2.72022 2.94760 Alpha virt. eigenvalues -- 3.02632 3.18313 3.99072 4.04307 4.16932 Alpha virt. eigenvalues -- 4.24629 4.33070 4.40827 4.54879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081934 0.590569 -0.097754 -0.090948 0.005651 0.002930 2 C 0.590569 4.332620 0.317950 0.300318 -0.031181 -0.030155 3 C -0.097754 0.317950 5.288131 -0.124107 0.356852 -0.000960 4 N -0.090948 0.300318 -0.124107 6.970247 0.003980 0.304340 5 C 0.005651 -0.031181 0.356852 0.003980 5.031215 0.000489 6 C 0.002930 -0.030155 -0.000960 0.304340 0.000489 4.978780 7 C -0.013595 -0.026227 0.006345 0.292598 -0.000115 -0.057883 8 H 0.001231 -0.023788 0.356514 0.001163 -0.034019 -0.002378 9 H 0.001231 -0.023788 0.356514 0.001162 -0.034019 -0.002378 10 H 0.000725 0.004835 -0.032173 -0.000033 0.361787 -0.000008 11 H 0.003929 -0.003561 -0.033072 0.000167 0.383285 -0.000022 12 H 0.003928 -0.003561 -0.033072 0.000167 0.383286 -0.000022 13 H 0.000063 -0.008763 0.009678 -0.028332 0.000003 0.373040 14 H -0.000026 0.001061 -0.000260 -0.046490 -0.000009 0.373809 15 H -0.000026 0.001061 -0.000260 -0.046491 -0.000009 0.373809 16 H 0.026397 -0.001873 0.001399 -0.037220 -0.000030 0.004667 17 H 0.000659 0.001081 -0.000112 -0.045988 0.000002 -0.001593 18 H 0.000659 0.001081 -0.000112 -0.045988 0.000002 -0.001593 7 8 9 10 11 12 1 O -0.013595 0.001231 0.001231 0.000725 0.003929 0.003928 2 C -0.026227 -0.023788 -0.023788 0.004835 -0.003561 -0.003561 3 C 0.006345 0.356514 0.356514 -0.032173 -0.033072 -0.033072 4 N 0.292598 0.001163 0.001162 -0.000033 0.000167 0.000167 5 C -0.000115 -0.034019 -0.034019 0.361787 0.383285 0.383286 6 C -0.057883 -0.002378 -0.002378 -0.000008 -0.000022 -0.000022 7 C 4.997762 -0.000203 -0.000203 0.000001 -0.000003 -0.000003 8 H -0.000203 0.582072 -0.037934 -0.002328 0.004769 -0.004063 9 H -0.000203 -0.037934 0.582073 -0.002328 -0.004063 0.004769 10 H 0.000001 -0.002328 -0.002328 0.598899 -0.030765 -0.030765 11 H -0.000003 0.004769 -0.004063 -0.030765 0.543971 -0.027366 12 H -0.000003 -0.004063 0.004769 -0.030765 -0.027366 0.543972 13 H 0.004686 0.001343 0.001342 0.000002 0.000006 0.000006 14 H -0.001981 0.000270 0.000080 0.000000 0.000000 0.000002 15 H -0.001981 0.000080 0.000270 0.000000 0.000002 0.000000 16 H 0.368748 -0.000037 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.376419 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.376418 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000063 -0.000026 -0.000026 0.026397 0.000659 0.000659 2 C -0.008763 0.001061 0.001061 -0.001873 0.001081 0.001081 3 C 0.009678 -0.000260 -0.000260 0.001399 -0.000112 -0.000112 4 N -0.028332 -0.046490 -0.046491 -0.037220 -0.045988 -0.045988 5 C 0.000003 -0.000009 -0.000009 -0.000030 0.000002 0.000002 6 C 0.373040 0.373809 0.373809 0.004667 -0.001593 -0.001593 7 C 0.004686 -0.001981 -0.001981 0.368748 0.376419 0.376418 8 H 0.001343 0.000270 0.000080 -0.000037 -0.000010 0.000023 9 H 0.001342 0.000080 0.000270 -0.000037 0.000023 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000006 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.531389 -0.027634 -0.027635 -0.000216 -0.000021 -0.000021 14 H -0.027634 0.587354 -0.047841 -0.000074 -0.002002 0.007292 15 H -0.027635 -0.047841 0.587357 -0.000074 0.007292 -0.002002 16 H -0.000216 -0.000074 -0.000074 0.478834 -0.023425 -0.023424 17 H -0.000021 -0.002002 0.007292 -0.023425 0.584917 -0.045027 18 H -0.000021 0.007292 -0.002002 -0.023424 -0.045027 0.584916 Total atomic charges: 1 1 O -0.517555 2 C 0.602323 3 C -0.371502 4 N -0.408543 5 C -0.427170 6 C -0.314870 7 C -0.320784 8 H 0.157295 9 H 0.157295 10 H 0.132151 11 H 0.162727 12 H 0.162726 13 H 0.171062 14 H 0.156450 15 H 0.156449 16 H 0.206373 17 H 0.147786 18 H 0.147786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517555 2 C 0.602323 3 C -0.056912 4 N -0.408543 5 C 0.030434 6 C 0.169091 7 C 0.181160 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.2236 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6405 Y= 3.1113 Z= 0.0000 Tot= 3.5173 Quadrupole moment (Debye-Ang): XX= -40.6060 YY= -46.3067 ZZ= -43.4316 XY= -1.8438 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 7.5890 YYY= 4.4377 ZZZ= 0.0001 XYY= 5.8299 XXY= -1.2576 XXZ= -0.0001 XZZ= 0.3515 YZZ= -1.4627 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -842.7906 YYYY= -325.6315 ZZZZ= -68.2369 XXXY= 1.2069 XXXZ= -0.0005 YYYX= -3.1520 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -190.9876 XXZZ= -148.1321 YYZZ= -63.8721 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 2.9841 N-N= 3.204219838958D+02 E-N=-1.401536121113D+03 KE= 3.240100076099D+02 Atom 5 needs variable 2= 1.5286014565 but is 1.5330595143 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C5H11N1O1|PCUSER|03-Jul-2002|0||# B3 LYP/6-31G(D) OPT=CALCFC FREQ=RAMAN||Dmpa B3LYP/6-31G(d) optimization a nd Raman spectrum||0,1|O,0.150664409,0.0001032287,-1.603316681|C,0.150 9274625,0.0000202185,-0.3757117202|C,1.4689154146,-0.0000466551,0.4073 458947|N,-1.0223191767,-0.0000171918,0.3471861027|C,2.6817766616,-0.00 00043945,-0.5230250027|C,-1.1244475642,-0.0000983382,1.7950101427|C,-2 .2911597714,0.0000588187,-0.3649666247|H,1.5006051366,-0.877250734,1.0 678230159|H,1.500628907,0.8770761646,1.0679297149|H,3.6082851341,-0.00 00493807,0.0615573102|H,2.6771443827,0.8802895281,-1.1713502788|H,2.67 71258603,-0.8802203449,-1.1714559514|H,-0.14198523,-0.0001778732,2.263 7264291|H,-1.671219324,-0.8876258628,2.1442171698|H,-1.6711307961,0.88 74403527,2.1443289456|H,-2.0844021452,0.0001124638,-1.4341100063|H,-2. 880078209,0.8899787887,-0.1041270971|H,-2.8801279706,-0.889856486,-0.1 042246616||Version=x86-Win32-G98RevA.3|HF=-327.1443057|RMSD=5.217e-009 |RMSF=1.638e-006|Dipole=-0.3499833,-0.0000788,1.3387982|PG=C01 [X(C5H1 1N1O1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 5 hours 17 minutes 7.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. -------------------------------------------------- #N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d) Freq -------------------------------------------------- 1/10=4,29=7,30=1,38=1121/1,3,6; 2//2; 3/5=1,6=6,7=1,11=2,14=-3,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------------------------------------- Dmpa B3LYP/6-31G(d) optimization and Raman spectrum --------------------------------------------------- Redundant internal coordinates taken from checkpointfile: gxx.chk Charge = 0 Multiplicity = 1 O,0,0.150664409,0.0001032287,-1.603316681 C,0,0.1509274625,0.0000202185,-0.3757117202 C,0,1.4689154146,-0.0000466551,0.4073458947 N,0,-1.0223191767,-0.0000171918,0.3471861027 C,0,2.6817766616,-0.0000043945,-0.5230250027 C,0,-1.1244475642,-0.0000983382,1.7950101427 C,0,-2.2911597714,0.0000588187,-0.3649666247 H,0,1.5006051366,-0.877250734,1.0678230159 H,0,1.500628907,0.8770761646,1.0679297149 H,0,3.6082851341,-0.0000493807,0.0615573102 H,0,2.6771443827,0.8802895281,-1.1713502788 H,0,2.6771258603,-0.8802203449,-1.1714559514 H,0,-0.14198523,-0.0001778732,2.2637264291 H,0,-1.671219324,-0.8876258628,2.1442171698 H,0,-1.6711307961,0.8874403527,2.1443289456 H,0,-2.0844021452,0.0001124638,-1.4341100063 H,0,-2.880078209,0.8899787887,-0.1041270971 H,0,-2.8801279706,-0.889856486,-0.1042246616 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2276 calculate D2E/DX2 analyticall! ! R2 R(2,3) 1.5331 calculate D2E/DX2 analyticall! ! R3 R(2,4) 1.3781 calculate D2E/DX2 analyticall! ! R4 R(3,5) 1.5286 calculate D2E/DX2 analyticall! ! R5 R(3,8) 1.0985 calculate D2E/DX2 analyticall! ! R6 R(3,9) 1.0985 calculate D2E/DX2 analyticall! ! R7 R(4,6) 1.4514 calculate D2E/DX2 analyticall! ! R8 R(4,7) 1.455 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.0955 calculate D2E/DX2 analyticall! ! R10 R(5,11) 1.0933 calculate D2E/DX2 analyticall! ! R11 R(5,12) 1.0933 calculate D2E/DX2 analyticall! ! R12 R(6,13) 1.0885 calculate D2E/DX2 analyticall! ! R13 R(6,14) 1.0994 calculate D2E/DX2 analyticall! ! R14 R(6,15) 1.0994 calculate D2E/DX2 analyticall! ! R15 R(7,16) 1.089 calculate D2E/DX2 analyticall! ! R16 R(7,17) 1.0986 calculate D2E/DX2 analyticall! ! R17 R(7,18) 1.0986 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 120.7281 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 121.6271 calculate D2E/DX2 analyticall! ! A3 A(3,2,4) 117.6448 calculate D2E/DX2 analyticall! ! A4 A(2,3,5) 111.7928 calculate D2E/DX2 analyticall! ! A5 A(2,3,8) 109.3867 calculate D2E/DX2 analyticall! ! A6 A(2,3,9) 109.3866 calculate D2E/DX2 analyticall! ! A7 A(5,3,8) 110.0645 calculate D2E/DX2 analyticall! ! A8 A(5,3,9) 110.0644 calculate D2E/DX2 analyticall! ! A9 A(8,3,9) 105.9749 calculate D2E/DX2 analyticall! ! A10 A(2,4,6) 125.6743 calculate D2E/DX2 analyticall! ! A11 A(2,4,7) 119.0568 calculate D2E/DX2 analyticall! ! A12 A(6,4,7) 115.269 calculate D2E/DX2 analyticall! ! A13 A(3,5,10) 110.2587 calculate D2E/DX2 analyticall! ! A14 A(3,5,11) 110.9523 calculate D2E/DX2 analyticall! ! A15 A(3,5,12) 110.9523 calculate D2E/DX2 analyticall! ! A16 A(10,5,11) 108.6662 calculate D2E/DX2 analyticall! ! A17 A(10,5,12) 108.6662 calculate D2E/DX2 analyticall! ! A18 A(11,5,12) 107.2494 calculate D2E/DX2 analyticall! ! A19 A(4,6,13) 111.4701 calculate D2E/DX2 analyticall! ! A20 A(4,6,14) 110.6034 calculate D2E/DX2 analyticall! ! A21 A(4,6,15) 110.6037 calculate D2E/DX2 analyticall! ! A22 A(13,6,14) 108.1828 calculate D2E/DX2 analyticall! ! A23 A(13,6,15) 108.1829 calculate D2E/DX2 analyticall! ! A24 A(14,6,15) 107.6683 calculate D2E/DX2 analyticall! ! A25 A(4,7,16) 108.3588 calculate D2E/DX2 analyticall! ! A26 A(4,7,17) 110.5678 calculate D2E/DX2 analyticall! ! A27 A(4,7,18) 110.5677 calculate D2E/DX2 analyticall! ! A28 A(16,7,17) 109.5644 calculate D2E/DX2 analyticall! ! A29 A(16,7,18) 109.5645 calculate D2E/DX2 analyticall! ! A30 A(17,7,18) 108.2078 calculate D2E/DX2 analyticall! ! D1 D(1,2,3,5) -0.0003 calculate D2E/DX2 analyticall! ! D2 D(1,2,3,8) -122.1674 calculate D2E/DX2 analyticall! ! D3 D(1,2,3,9) 122.1665 calculate D2E/DX2 analyticall! ! D4 D(4,2,3,5) 179.9996 calculate D2E/DX2 analyticall! ! D5 D(4,2,3,8) 57.8326 calculate D2E/DX2 analyticall! ! D6 D(4,2,3,9) -57.8335 calculate D2E/DX2 analyticall! ! D7 D(1,2,4,6) -179.9992 calculate D2E/DX2 analyticall! ! D8 D(1,2,4,7) -0.0007 calculate D2E/DX2 analyticall! ! D9 D(3,2,4,6) 0.0008 calculate D2E/DX2 analyticall! ! D10 D(3,2,4,7) 179.9993 calculate D2E/DX2 analyticall! ! D11 D(2,3,5,10) 179.9998 calculate D2E/DX2 analyticall! ! D12 D(2,3,5,11) 59.5594 calculate D2E/DX2 analyticall! ! D13 D(2,3,5,12) -59.5598 calculate D2E/DX2 analyticall! ! D14 D(8,3,5,10) -58.2225 calculate D2E/DX2 analyticall! ! D15 D(8,3,5,11) -178.6629 calculate D2E/DX2 analyticall! ! D16 D(8,3,5,12) 62.2179 calculate D2E/DX2 analyticall! ! D17 D(9,3,5,10) 58.2223 calculate D2E/DX2 analyticall! ! D18 D(9,3,5,11) -62.2181 calculate D2E/DX2 analyticall! ! D19 D(9,3,5,12) 178.6627 calculate D2E/DX2 analyticall! ! D20 D(2,4,6,13) -0.0029 calculate D2E/DX2 analyticall! ! D21 D(2,4,6,14) -120.4067 calculate D2E/DX2 analyticall! ! D22 D(2,4,6,15) 120.4013 calculate D2E/DX2 analyticall! ! D23 D(7,4,6,13) 179.9986 calculate D2E/DX2 analyticall! ! D24 D(7,4,6,14) 59.5947 calculate D2E/DX2 analyticall! ! D25 D(7,4,6,15) -59.5972 calculate D2E/DX2 analyticall! ! D26 D(2,4,7,16) 0.0015 calculate D2E/DX2 analyticall! ! D27 D(2,4,7,17) -120.0891 calculate D2E/DX2 analyticall! ! D28 D(2,4,7,18) 120.0921 calculate D2E/DX2 analyticall! ! D29 D(6,4,7,16) -179.9999 calculate D2E/DX2 analyticall! ! D30 D(6,4,7,17) 59.9096 calculate D2E/DX2 analyticall! ! D31 D(6,4,7,18) -59.9092 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 88 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Differentiate once with respect to electric field. Electric Field Step-Size= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.150664 0.000103 -1.603317 2 6 0 0.150927 0.000020 -0.375712 3 6 0 1.468915 -0.000047 0.407346 4 7 0 -1.022319 -0.000017 0.347186 5 6 0 2.681777 -0.000004 -0.523025 6 6 0 -1.124448 -0.000098 1.795010 7 6 0 -2.291160 0.000059 -0.364967 8 1 0 1.500605 -0.877251 1.067823 9 1 0 1.500629 0.877076 1.067930 10 1 0 3.608285 -0.000049 0.061557 11 1 0 2.677144 0.880290 -1.171350 12 1 0 2.677126 -0.880220 -1.171456 13 1 0 -0.141985 -0.000178 2.263726 14 1 0 -1.671219 -0.887626 2.144217 15 1 0 -1.671131 0.887440 2.144329 16 1 0 -2.084402 0.000112 -1.434110 17 1 0 -2.880078 0.889979 -0.104127 18 1 0 -2.880128 -0.889856 -0.104225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.227605 0.000000 3 C 2.404277 1.533060 0.000000 4 N 2.276039 1.378074 2.491961 0.000000 5 C 2.752010 2.535133 1.528601 3.804943 0.000000 6 C 3.629674 2.517661 2.941283 1.451422 4.456527 7 C 2.737885 2.442111 3.838572 1.455032 4.975448 8 H 3.118826 2.162181 1.098509 2.766587 2.166916 9 H 3.118821 2.162180 1.098509 2.766592 2.166914 10 H 3.837570 3.484900 2.167135 4.639405 1.095516 11 H 2.710060 2.791001 2.174187 4.094743 1.093282 12 H 2.710070 2.791005 2.174188 4.094744 1.093282 13 H 3.878101 2.655641 2.457875 2.109055 3.967318 14 H 4.260438 3.233910 3.696615 2.106713 5.181759 15 H 4.260417 3.233886 3.696571 2.106718 5.181712 16 H 2.241462 2.473238 4.002128 2.073894 4.852477 17 H 3.496405 3.170612 4.468500 2.108802 5.648166 18 H 3.496428 3.170628 4.468517 2.108800 5.648187 6 7 8 9 10 6 C 0.000000 7 C 2.454937 0.000000 8 H 2.861660 4.147293 0.000000 9 H 2.861662 4.147290 1.754327 0.000000 10 H 5.040200 5.914843 2.494868 2.494865 0.000000 11 H 4.901681 5.109707 3.080112 2.529540 1.778224 12 H 4.901683 5.109714 2.529541 3.080111 1.778224 13 H 1.088544 3.395435 2.213040 2.213072 4.349032 14 H 1.099368 2.732822 3.349508 3.785920 5.744426 15 H 1.099369 2.732846 3.785883 3.349448 5.744372 16 H 3.368788 1.088952 4.458891 4.458892 5.885891 17 H 2.735178 1.098553 4.866924 4.534807 6.551218 18 H 2.735174 1.098553 4.534829 4.866932 6.551240 11 12 13 14 15 11 H 0.000000 12 H 1.760510 0.000000 13 H 4.530173 4.530159 0.000000 14 H 5.746893 5.468258 1.772118 0.000000 15 H 5.468206 5.746859 1.772120 1.775066 0.000000 16 H 4.849338 4.849342 4.176958 3.709882 3.709902 17 H 5.658779 5.929192 3.727769 3.110670 2.552864 18 H 5.929203 5.658811 3.727753 2.552833 3.110700 16 17 18 16 H 0.000000 17 H 1.787125 0.000000 18 H 1.787126 1.779835 0.000000 Interatomic angles: O1-C2-C3=120.7281 O1-C2-N4=121.6271 C3-O1-N4= 64.2717 C3-C2-N4=117.6448 O1-C2-C5= 86.681 O1-C3-C5= 85.7587 C2-C3-C5=111.7928 N4-O1-C5= 97.9086 N4-C2-C5=151.6919 N4-C3-C5=141.1253 O1-C2-C6=149.552 O1-C3-C6= 84.9004 C3-C2-C6= 89.7199 O1-N4-C6=153.0133 C2-N4-C6=125.6743 C3-N4-C6= 92.6516 C5-C2-C6=123.767 C5-C3-C6=170.6591 O1-C2-C7= 90.2398 C3-O1-C7= 96.3586 C3-C2-C7=149.032 O1-N4-C7= 91.7178 C2-N4-C7=119.0568 C3-N4-C7=152.0795 C5-O1-C7=129.9955 C5-C2-C7=176.9208 O1-C7-C6= 88.5157 C2-C7-C6= 61.8764 C3-C6-C7= 90.2252 C6-N4-C7=115.269 O1-C2-H8=131.8967 O1-C3-H8=121.2439 C2-C3-H8=109.3867 O1-N4-H8= 75.7158 N4-C2-H8=100.4403 N4-C3-H8= 92.4854 O1-C5-H8= 77.6939 C2-H8-C5= 71.6911 C5-C3-H8=110.0645 N4-H8-C5=100.2235 C6-C2-H8= 74.9634 C3-H8-C6= 83.1976 C6-N4-H8= 78.7153 C5-H8-C6=124.2283 C7-C2-H8=128.4099 C7-N4-H8=157.3298 C7-C6-H8=102.2627 O1-C2-H9=131.8963 O1-C3-H9=121.2435 C2-C3-H9=109.3866 O1-N4-H9= 75.7155 N4-C2-H9=100.4406 N4-C3-H9= 92.4856 O1-C5-H9= 77.6937 C2-H9-C5= 71.6912 C5-C3-H9=110.0644 N4-H9-C5=100.2234 C6-C2-H9= 74.9635 C3-H9-C6= 83.1976 C6-N4-H9= 78.7152 C5-H9-C6=124.2284 C7-C2-H9=128.4098 C7-N4-H9=157.3285 C7-C6-H9=102.2625 C2-H9-H8= 66.066 H8-C3-H9=105.9749 N4-H8-H9= 71.5152 C5-H9-H8= 66.1216 C6-H8-H9= 72.1503 O1-C3-H10=114.0687 C2-C3-H10=140.1028 N4-C3-H10=169.4353 O1-C5-H10=170.8631 C2-C5-H10=144.4188 C3-C5-H10=110.2587 C6-C3-H10=161.0309 C2-H8-H10= 96.6273 H8-C3-H10= 93.8679 N4-H8-H10=123.6319 H8-C5-H10= 93.9698 C6-H8-H10=140.3248 C2-H9-H10= 96.6274 H9-C3-H10= 93.8677 N4-H9-H10=123.6318 H9-C5-H10= 93.9696 C6-H9-H10=140.3249 H8-H9-H10= 69.4157 C2-O1-H11= 80.818 O1-C3-H11= 72.3883 C2-C3-H11= 96.134 N4-O1-H11=110.113 N4-C2-H11=156.9475 N4-C3-H11=122.5489 O1-H11-C5= 80.6166 C2-C5-H11= 91.7318 C3-C5-H11=110.9523 C6-C2-H11=134.7744 C6-C3-H11=146.3624 C7-O1-H11=139.4079 C7-C2-H11=155.0084 H8-C2-H11= 75.7171 H8-C3-H11=138.0624 H8-C5-H11=139.3777 O1-H11-H9= 72.9676 C2-H9-H11= 72.5297 H9-C3-H11= 95.5836 N4-H9-H11=101.1822 H9-C5-H11= 96.1523 C6-H9-H11=130.6902 H8-H9-H11= 90.0701 O1-H11-H10=115.9692 C2-H11-H10= 96.9016 C3-H10-H11= 66.0275 H10-C5-H11=108.6662 H8-H10-H11= 90.6499 H9-H10-H11= 70.3215 C2-O1-H12= 80.8177 O1-C3-H12= 72.3886 C2-C3-H12= 96.1342 N4-O1-H12=110.1126 N4-C2-H12=156.9469 N4-C3-H12=122.5489 O1-H12-C5= 80.6161 C2-C5-H12= 91.7321 C3-C5-H12=110.9523 C6-C2-H12=134.7743 C6-C3-H12=146.3625 C7-O1-H12=139.4077 C7-C2-H12=155.0087 O1-H12-H8= 72.9675 C2-H8-H12= 72.5298 H8-C3-H12= 95.5836 N4-H8-H12=101.1823 H8-C5-H12= 96.1523 C6-H8-H12=130.6903 H9-C2-H12= 75.7169 H9-C3-H12=138.0622 H9-C5-H12=139.3778 H9-H8-H12= 90.07 O1-H12-H10=115.9687 C2-H12-H10= 96.9014 C3-H10-H12= 66.0275 H10-C5-H12=108.6662 H8-H10-H12= 70.3215 H9-H10-H12= 90.65 O1-H11-H12= 71.0463 C2-H11-H12= 71.6158 C3-H11-H12= 66.1173 H11-C5-H12=107.2494 H8-H12-H11= 89.93 H9-H11-H12= 89.93 H10-H12-H11= 60.329 O1-C2-H13=173.6552 O1-C3-H13=105.7997 C2-C3-H13= 79.7656 O1-N4-H13=124.3074 C2-N4-H13= 96.9684 C3-H13-N4= 65.6212 C5-C2-H13= 99.6638 C5-C3-H13=168.4416 C2-C6-H13= 85.0693 C3-H13-C6=105.4452 N4-C6-H13=111.4701 C7-C2-H13= 83.4154 C7-N4-H13=143.9748 C7-C6-H13=143.8807 C2-H8-H13= 74.7318 C3-H8-H13= 89.2562 N4-H13-H8= 79.5592 C5-H8-H13=129.8567 C6-H13-H8=115.9281 C2-H9-H13= 74.7312 C3-H9-H13= 89.2546 N4-H13-H9= 79.5586 C5-H9-H13=129.855 C6-H13-H9=115.9259 H9-H8-H13= 66.6502 H10-C3-H13=140.1316 H10-H8-H13=134.8823 H10-H9-H13=134.8807 H11-C2-H13=112.5315 H11-C3-H13=155.8747 H11-H9-H13=145.4928 H12-C2-H13=112.5308 H12-C3-H13=155.873 H12-H8-H13=145.494 O1-N4-H14=152.8433 C2-N4-H14=135.211 C3-N4-H14=106.698 C2-C6-H14=121.7257 C3-C6-H14=126.0432 N4-C6-H14=110.6034 O1-C7-H14=102.2967 C2-C7-H14= 77.1257 C7-N4-H14= 98.5641 C7-C6-H14= 92.4739 H8-N4-H14= 85.7048 H8-C6-H14=106.8275 H9-N4-H14=101.0836 H9-C6-H14=141.6652 C2-H13-H14= 91.6154 C3-H13-H14=120.9752 N4-H14-H13= 65.2117 H13-C6-H14=108.1828 C7-H14-H13= 95.452 H8-H13-H14=113.9281 H9-H13-H14=143.3765 O1-N4-H15=152.8404 C2-N4-H15=135.2083 C3-N4-H15=106.696 C2-C6-H15=121.7237 C3-C6-H15=126.0395 N4-C6-H15=110.6037 O1-C7-H15=102.2953 C2-C7-H15= 77.1245 C7-N4-H15= 98.5652 C7-C6-H15= 92.4753 H8-N4-H15=101.0822 H8-C6-H15=141.6612 H9-N4-H15= 85.7026 H9-C6-H15=106.8236 C2-H13-H15= 91.6144 C3-H13-H15=120.9726 N4-H15-H13= 65.2116 H13-C6-H15=108.1829 C7-H15-H13= 95.4511 H8-H13-H15=143.3758 H9-H13-H15=113.9233 N4-H14-H15= 65.0842 H14-C6-H15=107.6683 C7-H14-H15= 71.0493 H14-H13-H15= 60.1101 C2-O1-H16= 85.6829 C3-O1-H16=118.9207 C3-C2-H16=174.6211 O1-H16-N4= 63.5242 C2-N4-H16= 89.1658 C3-N4-H16=122.1885 C5-O1-H16=152.5576 C5-C2-H16=151.3318 C6-C2-H16= 84.9012 C6-N4-H16=145.1599 O1-H16-C7=105.2745 C2-C7-H16= 78.8028 N4-C7-H16=108.3588 C6-C7-H16=140.6792 H8-C2-H16=148.2003 H8-N4-H16=133.6907 H9-C2-H16=148.2004 H9-N4-H16=133.6904 H11-O1-H16=156.5728 H11-C2-H16=134.1114 H12-O1-H16=156.5721 H12-C2-H16=134.1115 H13-C2-H16=109.0044 H13-N4-H16=173.8658 H14-N4-H16=125.0955 H14-C7-H16=149.1384 H15-N4-H16=125.0964 H15-C7-H16=149.1377 O1-N4-H17=105.699 C2-N4-H17=129.6234 C3-N4-H17=152.3587 C2-C6-H17= 74.1263 C3-C6-H17=103.7897 C6-N4-H17= 98.715 O1-C7-H17=125.8381 C2-C7-H17=122.489 N4-C7-H17=110.5678 C6-C7-H17= 92.6317 H8-N4-H17=173.1842 H8-C6-H17=120.8042 H9-N4-H17=136.4961 H9-C6-H17=108.2184 H13-N4-H17=124.21 H13-C6-H17=151.4401 H14-N4-H17= 95.1073 H14-C6-H17= 99.4409 H14-C7-H17= 99.5981 H15-N4-H17= 74.5422 C6-H15-H17= 87.5032 C7-H17-H15= 87.3893 H13-H15-H17=117.9353 H14-H15-H17= 90.0524 O1-H16-H17=120.0091 C2-H16-H17= 94.8153 N4-H16-H17= 65.722 C6-H17-H16= 93.9516 H16-C7-H17=109.5644 H15-H17-H16=116.3673 O1-N4-H18=105.7001 C2-N4-H18=129.6248 C3-N4-H18=152.3606 C2-C6-H18= 74.1268 C3-C6-H18=103.7903 C6-N4-H18= 98.7148 O1-C7-H18=125.84 C2-C7-H18=122.4903 N4-C7-H18=110.5677 C6-C7-H18= 92.6315 H8-N4-H18=136.4979 H8-C6-H18=108.2194 H9-N4-H18=173.1858 H9-C6-H18=120.8046 H13-N4-H18=124.2091 H13-C6-H18=151.4384 H14-N4-H18= 74.5412 C6-H14-H18= 87.5046 C7-H18-H14= 87.3895 H13-H14-H18=117.9361 H15-N4-H18= 95.1084 H15-C6-H18= 99.4428 H15-C7-H18= 99.5985 H15-H14-H18= 90.0546 O1-H16-H18=120.0104 C2-H16-H18= 94.8159 N4-H16-H18= 65.7219 C6-H18-H16= 93.9517 H16-C7-H18=109.5645 H14-H18-H16=116.3677 N4-H18-H17= 65.039 C6-H18-H17= 71.0127 H17-C7-H18=108.2078 H14-H18-H17= 89.9464 H15-H17-H18= 89.9466 H16-H17-H18= 60.1349 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.511511 -1.526984 0.000001 2 6 0 -0.232453 -0.331517 -0.000002 3 6 0 -1.337706 0.730880 0.000001 4 7 0 1.074500 0.105475 -0.000009 5 6 0 -2.730441 0.100870 0.000000 6 6 0 1.503369 1.492088 0.000002 7 6 0 2.148027 -0.876695 0.000002 8 1 0 -1.218288 1.381303 -0.877160 9 1 0 -1.218288 1.381295 0.877167 10 1 0 -3.499640 0.880925 0.000006 11 1 0 -2.873442 -0.531563 0.880252 12 1 0 -2.873447 -0.531554 -0.880258 13 1 0 0.653320 2.172047 -0.000033 14 1 0 2.115254 1.707789 -0.887511 15 1 0 2.115192 1.707800 0.887556 16 1 0 1.703433 -1.870754 -0.000011 17 1 0 2.780846 -0.756751 0.889931 18 1 0 2.780874 -0.756739 -0.889905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880122 1.8005164 1.3444704 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the checkpoint file: gxx.chk Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.144305738 A.U. after 1 cycles Convg = 0.2219D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 56 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 306 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10105 -14.36003 -10.27739 -10.22550 -10.20829 Alpha occ. eigenvalues -- -10.19311 -10.16973 -1.02204 -0.92651 -0.77184 Alpha occ. eigenvalues -- -0.72226 -0.69428 -0.62412 -0.53471 -0.49503 Alpha occ. eigenvalues -- -0.47894 -0.46740 -0.44655 -0.41309 -0.40366 Alpha occ. eigenvalues -- -0.40063 -0.38287 -0.36525 -0.36281 -0.35099 Alpha occ. eigenvalues -- -0.33660 -0.24050 -0.23328 Alpha virt. eigenvalues -- 0.03470 0.08369 0.10903 0.13003 0.14640 Alpha virt. eigenvalues -- 0.15245 0.15621 0.16198 0.16654 0.18018 Alpha virt. eigenvalues -- 0.18133 0.20240 0.20302 0.22296 0.24593 Alpha virt. eigenvalues -- 0.27648 0.34161 0.38137 0.48628 0.50659 Alpha virt. eigenvalues -- 0.50822 0.54569 0.55613 0.56628 0.59315 Alpha virt. eigenvalues -- 0.60700 0.65858 0.66044 0.70682 0.72478 Alpha virt. eigenvalues -- 0.74790 0.76023 0.78450 0.80188 0.82855 Alpha virt. eigenvalues -- 0.85736 0.86387 0.87410 0.88472 0.89692 Alpha virt. eigenvalues -- 0.91224 0.91323 0.92602 0.94108 0.95715 Alpha virt. eigenvalues -- 0.97248 0.99547 1.04848 1.05226 1.08580 Alpha virt. eigenvalues -- 1.18757 1.29608 1.33707 1.38163 1.39551 Alpha virt. eigenvalues -- 1.40981 1.42577 1.45763 1.58884 1.65167 Alpha virt. eigenvalues -- 1.75114 1.77973 1.78764 1.82742 1.85969 Alpha virt. eigenvalues -- 1.89645 1.92671 1.95035 1.95333 1.99301 Alpha virt. eigenvalues -- 2.01792 2.02835 2.07864 2.10972 2.11814 Alpha virt. eigenvalues -- 2.19110 2.25867 2.26036 2.28083 2.31809 Alpha virt. eigenvalues -- 2.36299 2.37818 2.41972 2.47505 2.50799 Alpha virt. eigenvalues -- 2.58910 2.65558 2.66338 2.72022 2.94760 Alpha virt. eigenvalues -- 3.02632 3.18313 3.99072 4.04307 4.16932 Alpha virt. eigenvalues -- 4.24629 4.33070 4.40827 4.54879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081934 0.590569 -0.097754 -0.090948 0.005651 0.002930 2 C 0.590569 4.332620 0.317950 0.300318 -0.031181 -0.030155 3 C -0.097754 0.317950 5.288131 -0.124107 0.356852 -0.000960 4 N -0.090948 0.300318 -0.124107 6.970246 0.003980 0.304340 5 C 0.005651 -0.031181 0.356852 0.003980 5.031214 0.000489 6 C 0.002930 -0.030155 -0.000960 0.304340 0.000489 4.978780 7 C -0.013595 -0.026227 0.006345 0.292598 -0.000115 -0.057883 8 H 0.001231 -0.023788 0.356514 0.001163 -0.034019 -0.002378 9 H 0.001231 -0.023788 0.356514 0.001162 -0.034019 -0.002378 10 H 0.000725 0.004835 -0.032173 -0.000033 0.361787 -0.000008 11 H 0.003929 -0.003561 -0.033072 0.000167 0.383285 -0.000022 12 H 0.003928 -0.003561 -0.033072 0.000167 0.383286 -0.000022 13 H 0.000063 -0.008763 0.009678 -0.028332 0.000003 0.373040 14 H -0.000026 0.001061 -0.000260 -0.046490 -0.000009 0.373809 15 H -0.000026 0.001061 -0.000260 -0.046491 -0.000009 0.373809 16 H 0.026397 -0.001873 0.001399 -0.037220 -0.000030 0.004667 17 H 0.000659 0.001081 -0.000112 -0.045988 0.000002 -0.001593 18 H 0.000659 0.001081 -0.000112 -0.045988 0.000002 -0.001593 7 8 9 10 11 12 1 O -0.013595 0.001231 0.001231 0.000725 0.003929 0.003928 2 C -0.026227 -0.023788 -0.023788 0.004835 -0.003561 -0.003561 3 C 0.006345 0.356514 0.356514 -0.032173 -0.033072 -0.033072 4 N 0.292598 0.001163 0.001162 -0.000033 0.000167 0.000167 5 C -0.000115 -0.034019 -0.034019 0.361787 0.383285 0.383286 6 C -0.057883 -0.002378 -0.002378 -0.000008 -0.000022 -0.000022 7 C 4.997762 -0.000203 -0.000203 0.000001 -0.000003 -0.000003 8 H -0.000203 0.582072 -0.037934 -0.002328 0.004769 -0.004063 9 H -0.000203 -0.037934 0.582073 -0.002328 -0.004063 0.004769 10 H 0.000001 -0.002328 -0.002328 0.598899 -0.030765 -0.030765 11 H -0.000003 0.004769 -0.004063 -0.030765 0.543972 -0.027366 12 H -0.000003 -0.004063 0.004769 -0.030765 -0.027366 0.543972 13 H 0.004686 0.001343 0.001342 0.000002 0.000006 0.000006 14 H -0.001981 0.000270 0.000080 0.000000 0.000000 0.000002 15 H -0.001981 0.000080 0.000270 0.000000 0.000002 0.000000 16 H 0.368748 -0.000037 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.376419 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.376418 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000063 -0.000026 -0.000026 0.026397 0.000659 0.000659 2 C -0.008763 0.001061 0.001061 -0.001873 0.001081 0.001081 3 C 0.009678 -0.000260 -0.000260 0.001399 -0.000112 -0.000112 4 N -0.028332 -0.046490 -0.046491 -0.037220 -0.045988 -0.045988 5 C 0.000003 -0.000009 -0.000009 -0.000030 0.000002 0.000002 6 C 0.373040 0.373809 0.373809 0.004667 -0.001593 -0.001593 7 C 0.004686 -0.001981 -0.001981 0.368748 0.376419 0.376418 8 H 0.001343 0.000270 0.000080 -0.000037 -0.000010 0.000023 9 H 0.001342 0.000080 0.000270 -0.000037 0.000023 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000006 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.531389 -0.027634 -0.027635 -0.000216 -0.000021 -0.000021 14 H -0.027634 0.587354 -0.047841 -0.000074 -0.002002 0.007292 15 H -0.027635 -0.047841 0.587357 -0.000074 0.007292 -0.002002 16 H -0.000216 -0.000074 -0.000074 0.478834 -0.023425 -0.023424 17 H -0.000021 -0.002002 0.007292 -0.023425 0.584917 -0.045027 18 H -0.000021 0.007292 -0.002002 -0.023424 -0.045027 0.584916 Total atomic charges: 1 1 O -0.517555 2 C 0.602323 3 C -0.371502 4 N -0.408543 5 C -0.427170 6 C -0.314870 7 C -0.320784 8 H 0.157295 9 H 0.157295 10 H 0.132151 11 H 0.162727 12 H 0.162726 13 H 0.171062 14 H 0.156450 15 H 0.156449 16 H 0.206373 17 H 0.147786 18 H 0.147786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517555 2 C 0.602323 3 C -0.056912 4 N -0.408543 5 C 0.030434 6 C 0.169091 7 C 0.181160 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.2236 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6405 Y= 3.1113 Z= 0.0000 Tot= 3.5173 Quadrupole moment (Debye-Ang): XX= -40.6060 YY= -46.3067 ZZ= -43.4316 XY= -1.8438 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 7.5890 YYY= 4.4377 ZZZ= 0.0001 XYY= 5.8299 XXY= -1.2576 XXZ= -0.0001 XZZ= 0.3515 YZZ= -1.4627 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -842.7906 YYYY= -325.6315 ZZZZ= -68.2369 XXXY= 1.2069 XXXZ= -0.0005 YYYX= -3.1520 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -190.9876 XXZZ= -148.1321 YYZZ= -63.8721 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 2.9841 N-N= 3.204219838958D+02 E-N=-1.401536121691D+03 KE= 3.240100078399D+02 Exact polarizability: 78.092 2.929 63.924 0.006 0.004 47.824 Approx polarizability: 94.628 10.314 96.295 0.000 0.000 68.491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001056 0.000000005 -0.000001142 2 6 -0.000004831 0.000000011 -0.000002630 3 6 -0.000001528 0.000000061 0.000005730 4 7 -0.000000282 0.000000007 0.000002238 5 6 0.000004577 -0.000000039 -0.000005757 6 6 0.000000466 0.000000010 0.000000348 7 6 -0.000001022 -0.000000033 0.000000313 8 1 0.000000867 -0.000000395 -0.000000313 9 1 0.000000677 0.000000394 -0.000000120 10 1 0.000000514 -0.000000015 -0.000001219 11 1 -0.000000347 0.000000263 -0.000001176 12 1 -0.000000364 -0.000000315 -0.000001212 13 1 0.000001443 0.000000016 0.000000079 14 1 0.000000761 -0.000000142 0.000000737 15 1 0.000000758 0.000000161 0.000000729 16 1 -0.000000691 0.000000002 0.000000665 17 1 0.000000012 0.000000256 0.000001366 18 1 0.000000048 -0.000000248 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001635 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.143225443 A.U. after 10 cycles Convg = 0.3373D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10128 -14.36231 -10.27743 -10.22948 -10.21403 Alpha occ. eigenvalues -- -10.18975 -10.16227 -1.02244 -0.92889 -0.76850 Alpha occ. eigenvalues -- -0.72594 -0.69574 -0.62091 -0.53715 -0.49421 Alpha occ. eigenvalues -- -0.48150 -0.47010 -0.44430 -0.41354 -0.40898 Alpha occ. eigenvalues -- -0.40255 -0.38487 -0.36277 -0.35886 -0.34641 Alpha occ. eigenvalues -- -0.33317 -0.24027 -0.23566 Alpha virt. eigenvalues -- 0.03456 0.07997 0.10998 0.13060 0.14155 Alpha virt. eigenvalues -- 0.15154 0.15246 0.15886 0.16781 0.17693 Alpha virt. eigenvalues -- 0.18712 0.20326 0.20877 0.21973 0.24987 Alpha virt. eigenvalues -- 0.27764 0.34113 0.38260 0.48386 0.50470 Alpha virt. eigenvalues -- 0.50545 0.54419 0.55926 0.56485 0.59645 Alpha virt. eigenvalues -- 0.61008 0.65939 0.66089 0.70564 0.72291 Alpha virt. eigenvalues -- 0.74760 0.76007 0.78424 0.79950 0.82972 Alpha virt. eigenvalues -- 0.85475 0.86149 0.87119 0.88524 0.89839 Alpha virt. eigenvalues -- 0.91541 0.91700 0.92629 0.93917 0.95531 Alpha virt. eigenvalues -- 0.97673 0.99423 1.04744 1.05388 1.08662 Alpha virt. eigenvalues -- 1.18774 1.29523 1.33694 1.38210 1.39469 Alpha virt. eigenvalues -- 1.40591 1.42465 1.45607 1.59117 1.65410 Alpha virt. eigenvalues -- 1.75125 1.78049 1.78789 1.82835 1.86028 Alpha virt. eigenvalues -- 1.89523 1.92655 1.95015 1.95202 1.99523 Alpha virt. eigenvalues -- 2.01889 2.02715 2.07799 2.10599 2.11914 Alpha virt. eigenvalues -- 2.18626 2.25636 2.26253 2.28099 2.32369 Alpha virt. eigenvalues -- 2.36432 2.37617 2.41938 2.47550 2.50683 Alpha virt. eigenvalues -- 2.58819 2.65594 2.66312 2.72037 2.94718 Alpha virt. eigenvalues -- 3.02628 3.18237 3.98850 4.04322 4.17127 Alpha virt. eigenvalues -- 4.24519 4.32739 4.41045 4.55009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.077618 0.590858 -0.097134 -0.090839 0.005314 0.002948 2 C 0.590858 4.337157 0.320426 0.293233 -0.031606 -0.029265 3 C -0.097134 0.320426 5.286027 -0.123436 0.357421 -0.001303 4 N -0.090839 0.293233 -0.123436 6.975114 0.003927 0.305480 5 C 0.005314 -0.031606 0.357421 0.003927 5.027542 0.000472 6 C 0.002948 -0.029265 -0.001303 0.305480 0.000472 4.977743 7 C -0.013728 -0.025601 0.006426 0.294888 -0.000117 -0.058507 8 H 0.001224 -0.024451 0.356295 0.001195 -0.033574 -0.002436 9 H 0.001224 -0.024451 0.356295 0.001194 -0.033574 -0.002435 10 H 0.000702 0.004816 -0.031747 -0.000036 0.364023 -0.000008 11 H 0.003747 -0.003692 -0.033286 0.000163 0.383873 -0.000022 12 H 0.003747 -0.003692 -0.033286 0.000163 0.383873 -0.000022 13 H 0.000064 -0.008457 0.009762 -0.027947 -0.000022 0.374107 14 H -0.000026 0.000992 -0.000233 -0.047029 -0.000008 0.372540 15 H -0.000026 0.000991 -0.000233 -0.047030 -0.000008 0.372540 16 H 0.027301 -0.001613 0.001413 -0.037533 -0.000030 0.004713 17 H 0.000665 0.001082 -0.000109 -0.046711 0.000002 -0.001600 18 H 0.000665 0.001082 -0.000109 -0.046711 0.000002 -0.001600 7 8 9 10 11 12 1 O -0.013728 0.001224 0.001224 0.000702 0.003747 0.003747 2 C -0.025601 -0.024451 -0.024451 0.004816 -0.003692 -0.003692 3 C 0.006426 0.356295 0.356295 -0.031747 -0.033286 -0.033286 4 N 0.294888 0.001195 0.001194 -0.000036 0.000163 0.000163 5 C -0.000117 -0.033574 -0.033574 0.364023 0.383873 0.383873 6 C -0.058507 -0.002436 -0.002435 -0.000008 -0.000022 -0.000022 7 C 4.996610 -0.000211 -0.000211 0.000001 -0.000003 -0.000003 8 H -0.000211 0.582625 -0.038164 -0.002358 0.004746 -0.004074 9 H -0.000211 -0.038164 0.582626 -0.002358 -0.004074 0.004746 10 H 0.000001 -0.002358 -0.002358 0.586708 -0.029974 -0.029974 11 H -0.000003 0.004746 -0.004074 -0.029974 0.540631 -0.027137 12 H -0.000003 -0.004074 0.004746 -0.029974 -0.027137 0.540631 13 H 0.004672 0.001475 0.001474 0.000002 0.000007 0.000007 14 H -0.002124 0.000257 0.000091 0.000000 0.000000 0.000002 15 H -0.002123 0.000091 0.000257 0.000000 0.000002 0.000000 16 H 0.368219 -0.000038 -0.000038 0.000000 -0.000004 -0.000004 17 H 0.375069 -0.000010 0.000024 0.000000 0.000000 0.000000 18 H 0.375068 0.000024 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000064 -0.000026 -0.000026 0.027301 0.000665 0.000665 2 C -0.008457 0.000992 0.000991 -0.001613 0.001082 0.001082 3 C 0.009762 -0.000233 -0.000233 0.001413 -0.000109 -0.000109 4 N -0.027947 -0.047029 -0.047030 -0.037533 -0.046711 -0.046711 5 C -0.000022 -0.000008 -0.000008 -0.000030 0.000002 0.000002 6 C 0.374107 0.372540 0.372540 0.004713 -0.001600 -0.001600 7 C 0.004672 -0.002124 -0.002123 0.368219 0.375069 0.375068 8 H 0.001475 0.000257 0.000091 -0.000038 -0.000010 0.000024 9 H 0.001474 0.000091 0.000257 -0.000038 0.000024 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000007 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000007 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.523750 -0.027458 -0.027459 -0.000212 -0.000023 -0.000023 14 H -0.027458 0.596439 -0.049524 -0.000078 -0.002093 0.007562 15 H -0.027459 -0.049524 0.596441 -0.000078 0.007562 -0.002093 16 H -0.000212 -0.000078 -0.000078 0.477637 -0.023537 -0.023536 17 H -0.000023 -0.002093 0.007562 -0.023537 0.595308 -0.046870 18 H -0.000023 0.007562 -0.002093 -0.023536 -0.046870 0.595308 Total atomic charges: 1 1 O -0.514324 2 C 0.602193 3 C -0.373188 4 N -0.408086 5 C -0.427509 6 C -0.313344 7 C -0.318324 8 H 0.157385 9 H 0.157385 10 H 0.140204 11 H 0.165023 12 H 0.165023 13 H 0.176280 14 H 0.150691 15 H 0.150691 16 H 0.207419 17 H 0.141241 18 H 0.141241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.514324 2 C 0.602193 3 C -0.058419 4 N -0.408086 5 C 0.042741 6 C 0.164318 7 C 0.171577 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.2586 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.2657 Y= 3.0973 Z= 0.0000 Tot= 3.3459 Quadrupole moment (Debye-Ang): XX= -40.6182 YY= -46.2897 ZZ= -43.4835 XY= -1.9173 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 3.5166 YYY= 4.3803 ZZZ= 0.0001 XYY= 5.1859 XXY= -1.0899 XXZ= -0.0001 XZZ= -0.0438 YZZ= -1.5139 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -840.2356 YYYY= -325.5543 ZZZZ= -68.4212 XXXY= 0.4392 XXXZ= -0.0005 YYYX= -3.5874 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -191.3582 XXZZ= -148.5610 YYZZ= -63.9971 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 2.9273 N-N= 3.204219838958D+02 E-N=-1.401524645289D+03 KE= 3.240101414053D+02 Exact polarizability: 78.011 2.895 63.928 0.000 0.000 47.915 Approx polarizability: 94.414 10.220 96.304 0.000 0.000 68.625 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001621176 0.000809694 0.000000001 2 6 -0.003347179 -0.000896676 0.000000023 3 6 0.000057926 -0.000271918 0.000000063 4 7 0.002523990 0.000191771 -0.000000021 5 6 -0.000196567 -0.000000865 -0.000000041 6 6 -0.000399895 -0.000576020 0.000000013 7 6 -0.000802335 0.000668231 -0.000000030 8 1 0.000058856 0.000028507 -0.000084368 9 1 0.000059087 0.000028648 0.000084365 10 1 0.000208617 -0.000232557 -0.000000016 11 1 -0.000077571 0.000113612 -0.000043028 12 1 -0.000077561 0.000113572 0.000042980 13 1 0.000020036 -0.000135399 0.000000027 14 1 0.000095695 0.000114200 -0.000231258 15 1 0.000095674 0.000114201 0.000231273 16 1 -0.000262338 -0.000031020 0.000000005 17 1 0.000211209 -0.000018999 0.000247311 18 1 0.000211180 -0.000018981 -0.000247298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347179 RMS 0.000666816 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.145664879 A.U. after 9 cycles Convg = 0.9993D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10083 -14.35780 -10.27734 -10.22154 -10.20258 Alpha occ. eigenvalues -- -10.19649 -10.17721 -1.02167 -0.92414 -0.77551 Alpha occ. eigenvalues -- -0.71854 -0.69305 -0.62712 -0.53222 -0.49616 Alpha occ. eigenvalues -- -0.47721 -0.46466 -0.44826 -0.41366 -0.39855 Alpha occ. eigenvalues -- -0.39840 -0.38148 -0.36827 -0.36572 -0.35486 Alpha occ. eigenvalues -- -0.33928 -0.24073 -0.23089 Alpha virt. eigenvalues -- 0.03480 0.08573 0.10805 0.12931 0.14989 Alpha virt. eigenvalues -- 0.15153 0.15914 0.16406 0.16702 0.17519 Alpha virt. eigenvalues -- 0.18645 0.19686 0.20353 0.22614 0.24222 Alpha virt. eigenvalues -- 0.27564 0.34208 0.38019 0.48817 0.50745 Alpha virt. eigenvalues -- 0.51192 0.54716 0.55092 0.56982 0.58957 Alpha virt. eigenvalues -- 0.60412 0.65792 0.66006 0.70770 0.72655 Alpha virt. eigenvalues -- 0.74824 0.76054 0.78374 0.80520 0.82746 Alpha virt. eigenvalues -- 0.85944 0.86621 0.87423 0.88588 0.89486 Alpha virt. eigenvalues -- 0.90835 0.91009 0.92732 0.94334 0.95732 Alpha virt. eigenvalues -- 0.96957 0.99749 1.04811 1.05236 1.08502 Alpha virt. eigenvalues -- 1.18747 1.29685 1.33710 1.38117 1.39617 Alpha virt. eigenvalues -- 1.41349 1.42709 1.45941 1.58649 1.64928 Alpha virt. eigenvalues -- 1.75092 1.77897 1.78725 1.82655 1.85906 Alpha virt. eigenvalues -- 1.89774 1.92648 1.94855 1.95655 1.99070 Alpha virt. eigenvalues -- 2.01728 2.02931 2.07965 2.11345 2.11721 Alpha virt. eigenvalues -- 2.19591 2.25812 2.26005 2.28119 2.31237 Alpha virt. eigenvalues -- 2.36169 2.38030 2.42034 2.47458 2.50922 Alpha virt. eigenvalues -- 2.58987 2.65530 2.66366 2.72020 2.94801 Alpha virt. eigenvalues -- 3.02637 3.18389 3.99286 4.04290 4.16694 Alpha virt. eigenvalues -- 4.24768 4.33396 4.40620 4.54756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.086297 0.590202 -0.098395 -0.091061 0.005984 0.002913 2 C 0.590202 4.328701 0.315141 0.307220 -0.030743 -0.031041 3 C -0.098395 0.315141 5.290971 -0.124735 0.355904 -0.000623 4 N -0.091061 0.307220 -0.124735 6.965591 0.004034 0.303173 5 C 0.005984 -0.030743 0.355904 0.004034 5.035570 0.000506 6 C 0.002913 -0.031041 -0.000623 0.303173 0.000506 4.980107 7 C -0.013462 -0.026839 0.006264 0.290166 -0.000113 -0.057258 8 H 0.001239 -0.023126 0.356705 0.001128 -0.034468 -0.002318 9 H 0.001239 -0.023126 0.356706 0.001128 -0.034468 -0.002317 10 H 0.000749 0.004853 -0.032594 -0.000031 0.359322 -0.000009 11 H 0.004119 -0.003422 -0.032863 0.000171 0.382659 -0.000023 12 H 0.004119 -0.003422 -0.032863 0.000171 0.382659 -0.000023 13 H 0.000061 -0.009084 0.009620 -0.028719 0.000029 0.371868 14 H -0.000025 0.001129 -0.000287 -0.045949 -0.000009 0.374986 15 H -0.000025 0.001129 -0.000287 -0.045950 -0.000009 0.374985 16 H 0.025510 -0.002120 0.001385 -0.036938 -0.000030 0.004623 17 H 0.000652 0.001080 -0.000116 -0.045268 0.000002 -0.001588 18 H 0.000652 0.001080 -0.000116 -0.045268 0.000002 -0.001588 7 8 9 10 11 12 1 O -0.013462 0.001239 0.001239 0.000749 0.004119 0.004119 2 C -0.026839 -0.023126 -0.023126 0.004853 -0.003422 -0.003422 3 C 0.006264 0.356705 0.356706 -0.032594 -0.032863 -0.032863 4 N 0.290166 0.001128 0.001128 -0.000031 0.000171 0.000171 5 C -0.000113 -0.034468 -0.034468 0.359322 0.382659 0.382659 6 C -0.057258 -0.002318 -0.002317 -0.000009 -0.000023 -0.000023 7 C 4.999382 -0.000194 -0.000194 0.000001 -0.000003 -0.000003 8 H -0.000194 0.581541 -0.037718 -0.002296 0.004794 -0.004054 9 H -0.000194 -0.037718 0.581542 -0.002296 -0.004054 0.004794 10 H 0.000001 -0.002296 -0.002296 0.611385 -0.031563 -0.031563 11 H -0.000003 0.004794 -0.004054 -0.031563 0.547345 -0.027599 12 H -0.000003 -0.004054 0.004794 -0.031563 -0.027599 0.547345 13 H 0.004701 0.001217 0.001216 0.000003 0.000005 0.000005 14 H -0.001845 0.000284 0.000068 0.000000 0.000000 0.000002 15 H -0.001845 0.000068 0.000284 0.000000 0.000002 0.000000 16 H 0.369227 -0.000036 -0.000036 0.000000 -0.000004 -0.000004 17 H 0.377640 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.377640 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000061 -0.000025 -0.000025 0.025510 0.000652 0.000652 2 C -0.009084 0.001129 0.001129 -0.002120 0.001080 0.001080 3 C 0.009620 -0.000287 -0.000287 0.001385 -0.000116 -0.000116 4 N -0.028719 -0.045949 -0.045950 -0.036938 -0.045268 -0.045268 5 C 0.000029 -0.000009 -0.000009 -0.000030 0.000002 0.000002 6 C 0.371868 0.374986 0.374985 0.004623 -0.001588 -0.001588 7 C 0.004701 -0.001845 -0.001845 0.369227 0.377640 0.377640 8 H 0.001217 0.000284 0.000068 -0.000036 -0.000010 0.000023 9 H 0.001216 0.000068 0.000284 -0.000036 0.000023 -0.000010 10 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000005 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000005 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.539106 -0.027804 -0.027805 -0.000219 -0.000019 -0.000019 14 H -0.027804 0.578391 -0.046189 -0.000070 -0.001913 0.007031 15 H -0.027805 -0.046189 0.578395 -0.000070 0.007031 -0.001913 16 H -0.000219 -0.000070 -0.000070 0.480077 -0.023311 -0.023310 17 H -0.000019 -0.001913 0.007031 -0.023311 0.574724 -0.043232 18 H -0.000019 0.007031 -0.001913 -0.023310 -0.043232 0.574723 Total atomic charges: 1 1 O -0.520765 2 C 0.602387 3 C -0.369817 4 N -0.408860 5 C -0.426834 6 C -0.316376 7 C -0.323264 8 H 0.157220 9 H 0.157220 10 H 0.124037 11 H 0.160436 12 H 0.160436 13 H 0.165839 14 H 0.162201 15 H 0.162200 16 H 0.205328 17 H 0.154305 18 H 0.154305 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.520765 2 C 0.602387 3 C -0.055376 4 N -0.408860 5 C 0.018076 6 C 0.173865 7 C 0.190673 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.1930 Charge= 0.0000 electrons Dipole moment (Debye): X= 2.0158 Y= 3.1253 Z= 0.0000 Tot= 3.7190 Quadrupole moment (Debye-Ang): XX= -40.5979 YY= -46.3245 ZZ= -43.3808 XY= -1.7692 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 11.6641 YYY= 4.4944 ZZZ= 0.0001 XYY= 6.4755 XXY= -1.4277 XXZ= -0.0001 XZZ= 0.7455 YZZ= -1.4115 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -845.4388 YYYY= -325.7164 ZZZZ= -68.0567 XXXY= 1.9905 XXXZ= -0.0005 YYYX= -2.7128 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -190.6285 XXZZ= -147.7127 YYZZ= -63.7493 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 3.0412 N-N= 3.204219838958D+02 E-N=-1.401547138085D+03 KE= 3.240099078851D+02 Exact polarizability: 78.203 2.927 63.880 0.000 0.000 47.714 Approx polarizability: 94.896 10.407 96.304 0.000 0.000 68.362 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001634646 -0.000838339 0.000000008 2 6 0.003348225 0.000901130 -0.000000002 3 6 -0.000048276 0.000296148 0.000000060 4 7 -0.002504213 -0.000183475 0.000000036 5 6 0.000183160 -0.000025590 -0.000000037 6 6 0.000395951 0.000565599 0.000000007 7 6 0.000793874 -0.000665756 -0.000000035 8 1 -0.000061286 -0.000026643 0.000078693 9 1 -0.000061058 -0.000026496 -0.000078692 10 1 -0.000234859 0.000243900 -0.000000013 11 1 0.000075230 -0.000117579 0.000048112 12 1 0.000075235 -0.000117618 -0.000048168 13 1 -0.000039158 0.000138019 0.000000004 14 1 -0.000081822 -0.000109918 0.000224415 15 1 -0.000081800 -0.000109937 -0.000224392 16 1 0.000253718 0.000030400 -0.000000001 17 1 -0.000189117 0.000023079 -0.000236924 18 1 -0.000189159 0.000023075 0.000236929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348225 RMS 0.000666183 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142106782 A.U. after 10 cycles Convg = 0.2731D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10017 -14.36017 -10.27708 -10.22923 -10.20625 Alpha occ. eigenvalues -- -10.19497 -10.17030 -1.02121 -0.92673 -0.77291 Alpha occ. eigenvalues -- -0.72368 -0.69458 -0.62465 -0.53563 -0.49576 Alpha occ. eigenvalues -- -0.48002 -0.46830 -0.44794 -0.41328 -0.40434 Alpha occ. eigenvalues -- -0.40161 -0.38199 -0.36493 -0.36339 -0.35157 Alpha occ. eigenvalues -- -0.33704 -0.23949 -0.23314 Alpha virt. eigenvalues -- 0.03464 0.08061 0.10682 0.12815 0.14589 Alpha virt. eigenvalues -- 0.14987 0.15456 0.15996 0.16726 0.17807 Alpha virt. eigenvalues -- 0.18162 0.20208 0.20324 0.22293 0.24514 Alpha virt. eigenvalues -- 0.27581 0.34170 0.38112 0.48502 0.50608 Alpha virt. eigenvalues -- 0.50653 0.54638 0.55532 0.56586 0.59188 Alpha virt. eigenvalues -- 0.60604 0.65861 0.65950 0.70690 0.72406 Alpha virt. eigenvalues -- 0.74683 0.75998 0.78387 0.80101 0.82729 Alpha virt. eigenvalues -- 0.85768 0.86421 0.87297 0.88260 0.89620 Alpha virt. eigenvalues -- 0.91153 0.91211 0.92406 0.94120 0.95854 Alpha virt. eigenvalues -- 0.97287 0.99358 1.04702 1.05204 1.08731 Alpha virt. eigenvalues -- 1.18947 1.29478 1.33657 1.38225 1.39582 Alpha virt. eigenvalues -- 1.41052 1.42429 1.45702 1.58869 1.65112 Alpha virt. eigenvalues -- 1.75052 1.77985 1.78851 1.82742 1.85996 Alpha virt. eigenvalues -- 1.89567 1.92629 1.94972 1.95299 1.99225 Alpha virt. eigenvalues -- 2.01740 2.02712 2.07899 2.10921 2.11807 Alpha virt. eigenvalues -- 2.19017 2.25729 2.25920 2.28125 2.31735 Alpha virt. eigenvalues -- 2.36280 2.37795 2.41958 2.47418 2.50745 Alpha virt. eigenvalues -- 2.58795 2.65531 2.66415 2.71978 2.94866 Alpha virt. eigenvalues -- 3.02692 3.18336 3.99026 4.04395 4.16894 Alpha virt. eigenvalues -- 4.24596 4.32951 4.40791 4.54820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.072524 0.591917 -0.097768 -0.090819 0.005875 0.002979 2 C 0.591917 4.335289 0.314507 0.297396 -0.030988 -0.029965 3 C -0.097768 0.314507 5.296181 -0.125905 0.356933 -0.001180 4 N -0.090819 0.297396 -0.125905 6.974717 0.003964 0.306737 5 C 0.005875 -0.030988 0.356933 0.003964 5.030959 0.000475 6 C 0.002979 -0.029965 -0.001180 0.306737 0.000475 4.976642 7 C -0.013330 -0.025723 0.006303 0.290410 -0.000113 -0.057835 8 H 0.001213 -0.023777 0.354822 0.001393 -0.034138 -0.002471 9 H 0.001213 -0.023777 0.354822 0.001393 -0.034138 -0.002471 10 H 0.000733 0.004943 -0.032750 -0.000035 0.359705 -0.000008 11 H 0.003849 -0.003456 -0.032956 0.000172 0.384329 -0.000023 12 H 0.003849 -0.003456 -0.032956 0.000172 0.384329 -0.000023 13 H 0.000061 -0.008643 0.009555 -0.028524 -0.000017 0.371756 14 H -0.000026 0.001036 -0.000258 -0.046802 -0.000008 0.372936 15 H -0.000026 0.001036 -0.000258 -0.046803 -0.000008 0.372936 16 H 0.025842 -0.001754 0.001397 -0.036759 -0.000029 0.004638 17 H 0.000653 0.001064 -0.000114 -0.046023 0.000002 -0.001760 18 H 0.000653 0.001065 -0.000114 -0.046022 0.000002 -0.001761 7 8 9 10 11 12 1 O -0.013330 0.001213 0.001213 0.000733 0.003849 0.003849 2 C -0.025723 -0.023777 -0.023777 0.004943 -0.003456 -0.003456 3 C 0.006303 0.354822 0.354822 -0.032750 -0.032956 -0.032956 4 N 0.290410 0.001393 0.001393 -0.000035 0.000172 0.000172 5 C -0.000113 -0.034138 -0.034138 0.359705 0.384329 0.384329 6 C -0.057835 -0.002471 -0.002471 -0.000008 -0.000023 -0.000023 7 C 4.999421 -0.000203 -0.000203 0.000001 -0.000002 -0.000002 8 H -0.000203 0.590242 -0.039141 -0.002366 0.004775 -0.004075 9 H -0.000203 -0.039141 0.590242 -0.002366 -0.004075 0.004775 10 H 0.000001 -0.002366 -0.002366 0.608210 -0.030923 -0.030923 11 H -0.000002 0.004775 -0.004075 -0.030923 0.537032 -0.026443 12 H -0.000002 -0.004075 0.004775 -0.030923 -0.026443 0.537033 13 H 0.004717 0.001429 0.001428 0.000002 0.000007 0.000007 14 H -0.001814 0.000276 0.000084 0.000000 0.000000 0.000002 15 H -0.001814 0.000084 0.000276 0.000000 0.000002 0.000000 16 H 0.369797 -0.000037 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.376465 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.376464 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000061 -0.000026 -0.000026 0.025842 0.000653 0.000653 2 C -0.008643 0.001036 0.001036 -0.001754 0.001064 0.001065 3 C 0.009555 -0.000258 -0.000258 0.001397 -0.000114 -0.000114 4 N -0.028524 -0.046802 -0.046803 -0.036759 -0.046023 -0.046022 5 C -0.000017 -0.000008 -0.000008 -0.000029 0.000002 0.000002 6 C 0.371756 0.372936 0.372936 0.004638 -0.001760 -0.001761 7 C 0.004717 -0.001814 -0.001814 0.369797 0.376465 0.376464 8 H 0.001429 0.000276 0.000084 -0.000037 -0.000010 0.000023 9 H 0.001428 0.000084 0.000276 -0.000037 0.000023 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000007 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000007 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.540316 -0.028326 -0.028327 -0.000215 -0.000018 -0.000018 14 H -0.028326 0.593472 -0.048952 -0.000077 -0.002031 0.007381 15 H -0.028327 -0.048952 0.593475 -0.000077 0.007381 -0.002031 16 H -0.000215 -0.000077 -0.000077 0.468856 -0.022814 -0.022814 17 H -0.000018 -0.002031 0.007381 -0.022814 0.584199 -0.045045 18 H -0.000018 0.007381 -0.002031 -0.022814 -0.045045 0.584198 Total atomic charges: 1 1 O -0.509395 2 C 0.603289 3 C -0.370259 4 N -0.408662 5 C -0.427134 6 C -0.311601 7 C -0.322540 8 H 0.151961 9 H 0.151961 10 H 0.125776 11 H 0.167716 12 H 0.167715 13 H 0.164811 14 H 0.153108 15 H 0.153107 16 H 0.214091 17 H 0.148028 18 H 0.148028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.509395 2 C 0.603289 3 C -0.066337 4 N -0.408662 5 C 0.034073 6 C 0.159425 7 C 0.187606 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.3216 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6264 Y= 2.8040 Z= 0.0000 Tot= 3.2416 Quadrupole moment (Debye-Ang): XX= -40.6460 YY= -46.3742 ZZ= -43.4560 XY= -1.8353 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 7.6574 YYY= 3.0283 ZZZ= 0.0001 XYY= 5.8432 XXY= -2.4054 XXZ= -0.0001 XZZ= 0.2672 YZZ= -1.6996 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -843.5871 YYYY= -326.3219 ZZZZ= -68.3185 XXXY= 1.8088 XXXZ= -0.0005 YYYX= -3.7566 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -191.4068 XXZZ= -148.0834 YYZZ= -64.0478 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 2.9992 N-N= 3.204219838958D+02 E-N=-1.401508240937D+03 KE= 3.240096731875D+02 Exact polarizability: 78.078 2.937 64.034 0.000 0.000 47.854 Approx polarizability: 94.557 10.376 96.680 0.000 0.000 68.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000187364 0.002103036 0.000000001 2 6 -0.000720944 -0.002039052 0.000000020 3 6 -0.000233752 0.000064334 0.000000066 4 7 0.000582820 0.001146961 -0.000000013 5 6 0.000079080 -0.000211207 -0.000000042 6 6 -0.000381966 -0.000947159 0.000000004 7 6 0.000369510 -0.000248695 -0.000000022 8 1 0.000049143 0.000058771 -0.000186332 9 1 0.000049370 0.000058911 0.000186329 10 1 -0.000161823 0.000114311 -0.000000013 11 1 0.000024216 -0.000016619 -0.000153018 12 1 0.000024225 -0.000016660 0.000152966 13 1 -0.000203727 0.000041839 0.000000012 14 1 0.000183630 0.000041980 -0.000129030 15 1 0.000183629 0.000041990 0.000129068 16 1 0.000138687 -0.000000821 0.000000004 17 1 -0.000084714 -0.000095965 0.000026180 18 1 -0.000084746 -0.000095957 -0.000026179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103036 RMS 0.000481347 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.146732880 A.U. after 10 cycles Convg = 0.2569D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10196 -14.35991 -10.27771 -10.22177 -10.21035 Alpha occ. eigenvalues -- -10.19128 -10.16918 -1.02289 -0.92631 -0.77081 Alpha occ. eigenvalues -- -0.72105 -0.69384 -0.62359 -0.53383 -0.49434 Alpha occ. eigenvalues -- -0.47800 -0.46662 -0.44529 -0.41333 -0.40285 Alpha occ. eigenvalues -- -0.39924 -0.38373 -0.36558 -0.36213 -0.35038 Alpha occ. eigenvalues -- -0.33613 -0.24152 -0.23341 Alpha virt. eigenvalues -- 0.03473 0.08644 0.11103 0.13168 0.14662 Alpha virt. eigenvalues -- 0.15477 0.15805 0.16336 0.16574 0.18175 Alpha virt. eigenvalues -- 0.18218 0.20292 0.20334 0.22323 0.24677 Alpha virt. eigenvalues -- 0.27718 0.34149 0.38161 0.48748 0.50694 Alpha virt. eigenvalues -- 0.50992 0.54499 0.55671 0.56702 0.59439 Alpha virt. eigenvalues -- 0.60797 0.65858 0.66141 0.70662 0.72547 Alpha virt. eigenvalues -- 0.74902 0.76054 0.78504 0.80268 0.82974 Alpha virt. eigenvalues -- 0.85657 0.86351 0.87521 0.88679 0.89771 Alpha virt. eigenvalues -- 0.91252 0.91498 0.92810 0.94099 0.95583 Alpha virt. eigenvalues -- 0.97213 0.99740 1.04937 1.05318 1.08430 Alpha virt. eigenvalues -- 1.18564 1.29739 1.33753 1.38101 1.39521 Alpha virt. eigenvalues -- 1.40908 1.42727 1.45823 1.58898 1.65221 Alpha virt. eigenvalues -- 1.75172 1.77961 1.78675 1.82742 1.85937 Alpha virt. eigenvalues -- 1.89722 1.92711 1.95097 1.95363 1.99380 Alpha virt. eigenvalues -- 2.01842 2.02956 2.07828 2.11002 2.11842 Alpha virt. eigenvalues -- 2.19200 2.25999 2.26149 2.28039 2.31882 Alpha virt. eigenvalues -- 2.36322 2.37845 2.41985 2.47592 2.50853 Alpha virt. eigenvalues -- 2.59025 2.65585 2.66261 2.72064 2.94649 Alpha virt. eigenvalues -- 3.02573 3.18289 3.99115 4.04216 4.16968 Alpha virt. eigenvalues -- 4.24654 4.33196 4.40863 4.54937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.091394 0.589105 -0.097719 -0.091073 0.005421 0.002882 2 C 0.589105 4.330267 0.321235 0.303236 -0.031370 -0.030360 3 C -0.097719 0.321235 5.280456 -0.122344 0.356718 -0.000724 4 N -0.091073 0.303236 -0.122344 6.965907 0.003998 0.301794 5 C 0.005421 -0.031370 0.356718 0.003998 5.031700 0.000504 6 C 0.002882 -0.030360 -0.000724 0.301794 0.000504 4.981359 7 C -0.013871 -0.026753 0.006387 0.294725 -0.000117 -0.057945 8 H 0.001249 -0.023792 0.358111 0.000940 -0.033899 -0.002289 9 H 0.001249 -0.023792 0.358111 0.000940 -0.033900 -0.002288 10 H 0.000716 0.004729 -0.031598 -0.000032 0.363764 -0.000008 11 H 0.004009 -0.003669 -0.033183 0.000161 0.382183 -0.000022 12 H 0.004008 -0.003669 -0.033183 0.000161 0.382183 -0.000022 13 H 0.000064 -0.008879 0.009793 -0.028131 0.000022 0.374198 14 H -0.000026 0.001086 -0.000263 -0.046180 -0.000009 0.374615 15 H -0.000026 0.001086 -0.000263 -0.046181 -0.000009 0.374615 16 H 0.026960 -0.002001 0.001401 -0.037674 -0.000031 0.004695 17 H 0.000664 0.001098 -0.000111 -0.045953 0.000002 -0.001424 18 H 0.000664 0.001098 -0.000111 -0.045952 0.000002 -0.001424 7 8 9 10 11 12 1 O -0.013871 0.001249 0.001249 0.000716 0.004009 0.004008 2 C -0.026753 -0.023792 -0.023792 0.004729 -0.003669 -0.003669 3 C 0.006387 0.358111 0.358111 -0.031598 -0.033183 -0.033183 4 N 0.294725 0.000940 0.000940 -0.000032 0.000161 0.000161 5 C -0.000117 -0.033899 -0.033900 0.363764 0.382183 0.382183 6 C -0.057945 -0.002289 -0.002288 -0.000008 -0.000022 -0.000022 7 C 4.996365 -0.000203 -0.000203 0.000001 -0.000003 -0.000003 8 H -0.000203 0.574018 -0.036746 -0.002290 0.004762 -0.004051 9 H -0.000203 -0.036746 0.574019 -0.002290 -0.004051 0.004762 10 H 0.000001 -0.002290 -0.002290 0.589707 -0.030604 -0.030604 11 H -0.000003 0.004762 -0.004051 -0.030604 0.550991 -0.028303 12 H -0.000003 -0.004051 0.004762 -0.030604 -0.028303 0.550992 13 H 0.004656 0.001261 0.001260 0.000002 0.000006 0.000006 14 H -0.002144 0.000265 0.000076 0.000000 0.000000 0.000002 15 H -0.002143 0.000076 0.000265 0.000000 0.000002 0.000000 16 H 0.367531 -0.000037 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.376365 -0.000010 0.000024 0.000000 0.000000 0.000000 18 H 0.376364 0.000024 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000064 -0.000026 -0.000026 0.026960 0.000664 0.000664 2 C -0.008879 0.001086 0.001086 -0.002001 0.001098 0.001098 3 C 0.009793 -0.000263 -0.000263 0.001401 -0.000111 -0.000111 4 N -0.028131 -0.046180 -0.046181 -0.037674 -0.045953 -0.045952 5 C 0.000022 -0.000009 -0.000009 -0.000031 0.000002 0.000002 6 C 0.374198 0.374615 0.374615 0.004695 -0.001424 -0.001424 7 C 0.004656 -0.002144 -0.002143 0.367531 0.376365 0.376364 8 H 0.001261 0.000265 0.000076 -0.000037 -0.000010 0.000024 9 H 0.001260 0.000076 0.000265 -0.000037 0.000024 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000006 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.522634 -0.026950 -0.026951 -0.000216 -0.000024 -0.000024 14 H -0.026950 0.581354 -0.046767 -0.000071 -0.001974 0.007207 15 H -0.026951 -0.046767 0.581356 -0.000071 0.007207 -0.001974 16 H -0.000216 -0.000071 -0.000071 0.489058 -0.024041 -0.024041 17 H -0.000024 -0.001974 0.007207 -0.024041 0.585633 -0.045014 18 H -0.000024 0.007207 -0.001974 -0.024041 -0.045014 0.585632 Total atomic charges: 1 1 O -0.525671 2 C 0.601345 3 C -0.372714 4 N -0.408343 5 C -0.427162 6 C -0.318157 7 C -0.319012 8 H 0.162612 9 H 0.162612 10 H 0.138506 11 H 0.157726 12 H 0.157726 13 H 0.177272 14 H 0.159780 15 H 0.159780 16 H 0.198585 17 H 0.147558 18 H 0.147558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.525671 2 C 0.601345 3 C -0.047491 4 N -0.408343 5 C 0.026796 6 C 0.178674 7 C 0.174689 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.1289 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6544 Y= 3.4179 Z= 0.0000 Tot= 3.7972 Quadrupole moment (Debye-Ang): XX= -40.5671 YY= -46.2418 ZZ= -43.4081 XY= -1.8523 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 7.5221 YYY= 5.8438 ZZZ= 0.0001 XYY= 5.8149 XXY= -0.1123 XXZ= -0.0001 XZZ= 0.4360 YZZ= -1.2269 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -842.0156 YYYY= -324.9674 ZZZZ= -68.1586 XXXY= 0.6039 XXXZ= -0.0005 YYYX= -2.5452 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -190.5803 XXZZ= -148.1852 YYZZ= -63.7000 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 2.9678 N-N= 3.204219838958D+02 E-N=-1.401563531714D+03 KE= 3.240103244971D+02 Exact polarizability: 78.111 2.890 63.776 0.000 0.000 47.775 Approx polarizability: 94.711 10.253 95.933 0.000 0.000 68.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000189226 -0.002139906 0.000000009 2 6 0.000724613 0.002043207 0.000000001 3 6 0.000237640 -0.000063394 0.000000058 4 7 -0.000581367 -0.001138242 0.000000027 5 6 -0.000085888 0.000202412 -0.000000037 6 6 0.000382577 0.000939276 0.000000016 7 6 -0.000356505 0.000255559 -0.000000043 8 1 -0.000050430 -0.000044897 0.000179320 9 1 -0.000050199 -0.000044750 -0.000179319 10 1 0.000156538 -0.000103418 -0.000000017 11 1 -0.000025963 0.000004108 0.000157694 12 1 -0.000025956 0.000004071 -0.000157746 13 1 0.000193002 -0.000026206 0.000000019 14 1 -0.000179483 -0.000032208 0.000121961 15 1 -0.000179478 -0.000032234 -0.000121960 16 1 -0.000139640 -0.000020712 0.000000000 17 1 0.000084902 0.000098664 -0.000023308 18 1 0.000084863 0.000098671 0.000023324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139906 RMS 0.000483563 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.144391098 A.U. after 8 cycles Convg = 0.9039D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10106 -14.36004 -10.27739 -10.22550 -10.20830 Alpha occ. eigenvalues -- -10.19312 -10.16974 -1.02204 -0.92651 -0.77185 Alpha occ. eigenvalues -- -0.72227 -0.69429 -0.62413 -0.53472 -0.49504 Alpha occ. eigenvalues -- -0.47895 -0.46741 -0.44656 -0.41310 -0.40367 Alpha occ. eigenvalues -- -0.40063 -0.38288 -0.36526 -0.36281 -0.35099 Alpha occ. eigenvalues -- -0.33660 -0.24051 -0.23328 Alpha virt. eigenvalues -- 0.03469 0.08362 0.10894 0.12997 0.14627 Alpha virt. eigenvalues -- 0.15241 0.15626 0.16210 0.16647 0.18017 Alpha virt. eigenvalues -- 0.18149 0.20135 0.20413 0.22297 0.24592 Alpha virt. eigenvalues -- 0.27648 0.34160 0.38136 0.48625 0.50652 Alpha virt. eigenvalues -- 0.50830 0.54568 0.55613 0.56628 0.59315 Alpha virt. eigenvalues -- 0.60700 0.65856 0.66044 0.70681 0.72477 Alpha virt. eigenvalues -- 0.74789 0.76022 0.78450 0.80186 0.82855 Alpha virt. eigenvalues -- 0.85735 0.86385 0.87407 0.88468 0.89693 Alpha virt. eigenvalues -- 0.91218 0.91324 0.92608 0.94107 0.95719 Alpha virt. eigenvalues -- 0.97250 0.99548 1.04848 1.05225 1.08581 Alpha virt. eigenvalues -- 1.18756 1.29608 1.33707 1.38163 1.39551 Alpha virt. eigenvalues -- 1.40981 1.42577 1.45762 1.58883 1.65166 Alpha virt. eigenvalues -- 1.75113 1.77973 1.78764 1.82742 1.85969 Alpha virt. eigenvalues -- 1.89644 1.92670 1.95035 1.95332 1.99300 Alpha virt. eigenvalues -- 2.01792 2.02835 2.07864 2.10971 2.11814 Alpha virt. eigenvalues -- 2.19109 2.25866 2.26035 2.28083 2.31808 Alpha virt. eigenvalues -- 2.36298 2.37817 2.41971 2.47504 2.50798 Alpha virt. eigenvalues -- 2.58909 2.65558 2.66338 2.72021 2.94759 Alpha virt. eigenvalues -- 3.02631 3.18312 3.99072 4.04306 4.16932 Alpha virt. eigenvalues -- 4.24628 4.33069 4.40827 4.54878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081961 0.590524 -0.097754 -0.090941 0.005651 0.002930 2 C 0.590524 4.332718 0.317941 0.300282 -0.031181 -0.030154 3 C -0.097754 0.317941 5.288221 -0.124102 0.356866 -0.000962 4 N -0.090941 0.300282 -0.124102 6.970264 0.003980 0.304342 5 C 0.005651 -0.031181 0.356866 0.003980 5.031304 0.000489 6 C 0.002930 -0.030154 -0.000962 0.304342 0.000489 4.978886 7 C -0.013596 -0.026226 0.006345 0.292601 -0.000115 -0.057876 8 H 0.001172 -0.023506 0.358370 0.001222 -0.033292 -0.002420 9 H 0.001292 -0.024072 0.354537 0.001100 -0.034755 -0.002334 10 H 0.000725 0.004835 -0.032173 -0.000033 0.361796 -0.000008 11 H 0.003966 -0.003568 -0.033705 0.000172 0.381856 -0.000023 12 H 0.003890 -0.003553 -0.032446 0.000162 0.384590 -0.000022 13 H 0.000063 -0.008764 0.009680 -0.028332 0.000003 0.373047 14 H -0.000026 0.001069 -0.000249 -0.045944 -0.000008 0.375930 15 H -0.000026 0.001053 -0.000271 -0.047040 -0.000009 0.371551 16 H 0.026396 -0.001873 0.001399 -0.037220 -0.000030 0.004667 17 H 0.000669 0.001049 -0.000116 -0.046551 0.000002 -0.001785 18 H 0.000648 0.001112 -0.000109 -0.045428 0.000002 -0.001407 7 8 9 10 11 12 1 O -0.013596 0.001172 0.001292 0.000725 0.003966 0.003890 2 C -0.026226 -0.023506 -0.024072 0.004835 -0.003568 -0.003553 3 C 0.006345 0.358370 0.354537 -0.032173 -0.033705 -0.032446 4 N 0.292601 0.001222 0.001100 -0.000033 0.000172 0.000162 5 C -0.000115 -0.033292 -0.034755 0.361796 0.381856 0.384590 6 C -0.057876 -0.002420 -0.002334 -0.000008 -0.000023 -0.000022 7 C 4.997868 -0.000198 -0.000208 0.000001 -0.000003 -0.000003 8 H -0.000198 0.572107 -0.037930 -0.002387 0.004780 -0.003995 9 H -0.000208 -0.037930 0.592198 -0.002269 -0.004132 0.004757 10 H 0.000001 -0.002387 -0.002269 0.598888 -0.031584 -0.029954 11 H -0.000003 0.004780 -0.004132 -0.031584 0.554145 -0.027362 12 H -0.000003 -0.003995 0.004757 -0.029954 -0.027362 0.533966 13 H 0.004686 0.001336 0.001347 0.000002 0.000007 0.000006 14 H -0.001791 0.000261 0.000080 0.000000 0.000000 0.000002 15 H -0.002176 0.000079 0.000280 0.000000 0.000002 0.000000 16 H 0.368755 -0.000036 -0.000037 0.000000 -0.000004 -0.000004 17 H 0.374212 -0.000010 0.000024 0.000000 0.000000 0.000000 18 H 0.378486 0.000023 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000063 -0.000026 -0.000026 0.026396 0.000669 0.000648 2 C -0.008764 0.001069 0.001053 -0.001873 0.001049 0.001112 3 C 0.009680 -0.000249 -0.000271 0.001399 -0.000116 -0.000109 4 N -0.028332 -0.045944 -0.047040 -0.037220 -0.046551 -0.045428 5 C 0.000003 -0.000008 -0.000009 -0.000030 0.000002 0.000002 6 C 0.373047 0.375930 0.371551 0.004667 -0.001785 -0.001407 7 C 0.004686 -0.001791 -0.002176 0.368755 0.374212 0.378486 8 H 0.001336 0.000261 0.000079 -0.000036 -0.000010 0.000023 9 H 0.001347 0.000080 0.000280 -0.000037 0.000024 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000007 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000006 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.531381 -0.026991 -0.028283 -0.000216 -0.000021 -0.000021 14 H -0.026991 0.576873 -0.047837 -0.000072 -0.002005 0.007095 15 H -0.028283 -0.047837 0.598007 -0.000076 0.007494 -0.001998 16 H -0.000216 -0.000072 -0.000076 0.478828 -0.024102 -0.022755 17 H -0.000021 -0.002005 0.007494 -0.024102 0.595685 -0.045023 18 H -0.000021 0.007095 -0.001998 -0.022755 -0.045023 0.574320 Total atomic charges: 1 1 O -0.517544 2 C 0.602314 3 C -0.371470 4 N -0.408534 5 C -0.427147 6 C -0.314850 7 C -0.320765 8 H 0.164425 9 H 0.150131 10 H 0.132161 11 H 0.155453 12 H 0.169967 13 H 0.171071 14 H 0.163615 15 H 0.149252 16 H 0.206380 17 H 0.140476 18 H 0.155064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517544 2 C 0.602314 3 C -0.056914 4 N -0.408534 5 C 0.030434 6 C 0.169088 7 C 0.181156 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.2253 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6403 Y= 3.1112 Z= -0.2296 Tot= 3.5246 Quadrupole moment (Debye-Ang): XX= -40.6070 YY= -46.3069 ZZ= -43.4327 XY= -1.8442 XZ= -0.0344 YZ= -0.0654 Octapole moment (Debye-Ang**2): XXX= 7.5850 YYY= 4.4367 ZZZ= -0.4706 XYY= 5.8297 XXY= -1.2573 XXZ= -1.1826 XZZ= 0.3510 YZZ= -1.4632 YYZ= -0.4056 XYZ= -0.0584 Hexadecapole moment (Debye-Ang**3): XXXX= -842.8052 YYYY= -325.6335 ZZZZ= -68.2413 XXXY= 1.2023 XXXZ= -0.2578 YYYX= -3.1534 YYYZ= -0.3790 ZZZX= -0.1078 ZZZY= -0.1702 XXYY= -190.9910 XXZZ= -148.1389 YYZZ= -63.8743 XXYZ= -0.0261 YYXZ= -0.2228 ZZXY= 2.9834 N-N= 3.204219838958D+02 E-N=-1.401535848958D+03 KE= 3.240099748030D+02 Exact polarizability: 78.092 2.914 63.901 0.100 0.040 47.814 Approx polarizability: 94.629 10.314 96.297 0.135 0.068 68.493 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001057 -0.000000964 0.000633698 2 6 0.000004220 -0.000004672 -0.000308815 3 6 0.000000904 -0.000001325 -0.000313572 4 7 0.000004216 0.000002998 0.000601938 5 6 -0.000005226 0.000002132 -0.000156665 6 6 -0.000007153 -0.000002740 -0.000613721 7 6 -0.000006600 -0.000000875 -0.000607183 8 1 -0.000089624 -0.000149481 0.000091578 9 1 0.000088832 0.000155733 0.000107220 10 1 -0.000001188 -0.000001394 -0.000121224 11 1 -0.000002422 -0.000153170 0.000121641 12 1 0.000001073 0.000144982 0.000104563 13 1 -0.000001295 0.000000850 -0.000134948 14 1 -0.000156463 0.000006046 0.000177321 15 1 0.000161484 -0.000001910 0.000194335 16 1 0.000001077 -0.000000025 -0.000163588 17 1 0.000145771 0.000112807 0.000202491 18 1 -0.000138661 -0.000108993 0.000184932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633698 RMS 0.000201846 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4219838958 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 The nuclear repulsion energy is now 320.4219838958 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.144391109 A.U. after 8 cycles Convg = 0.8845D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10106 -14.36004 -10.27739 -10.22550 -10.20830 Alpha occ. eigenvalues -- -10.19312 -10.16974 -1.02204 -0.92651 -0.77185 Alpha occ. eigenvalues -- -0.72227 -0.69429 -0.62413 -0.53472 -0.49504 Alpha occ. eigenvalues -- -0.47895 -0.46741 -0.44656 -0.41310 -0.40367 Alpha occ. eigenvalues -- -0.40063 -0.38288 -0.36526 -0.36281 -0.35099 Alpha occ. eigenvalues -- -0.33660 -0.24051 -0.23328 Alpha virt. eigenvalues -- 0.03469 0.08362 0.10894 0.12997 0.14627 Alpha virt. eigenvalues -- 0.15241 0.15626 0.16210 0.16647 0.18017 Alpha virt. eigenvalues -- 0.18149 0.20135 0.20413 0.22297 0.24592 Alpha virt. eigenvalues -- 0.27648 0.34160 0.38136 0.48625 0.50652 Alpha virt. eigenvalues -- 0.50830 0.54568 0.55613 0.56628 0.59315 Alpha virt. eigenvalues -- 0.60700 0.65856 0.66044 0.70681 0.72477 Alpha virt. eigenvalues -- 0.74789 0.76022 0.78450 0.80186 0.82855 Alpha virt. eigenvalues -- 0.85735 0.86385 0.87407 0.88468 0.89693 Alpha virt. eigenvalues -- 0.91218 0.91324 0.92608 0.94107 0.95719 Alpha virt. eigenvalues -- 0.97250 0.99548 1.04848 1.05225 1.08581 Alpha virt. eigenvalues -- 1.18756 1.29608 1.33707 1.38163 1.39551 Alpha virt. eigenvalues -- 1.40981 1.42577 1.45762 1.58883 1.65166 Alpha virt. eigenvalues -- 1.75113 1.77973 1.78764 1.82742 1.85969 Alpha virt. eigenvalues -- 1.89644 1.92670 1.95035 1.95332 1.99300 Alpha virt. eigenvalues -- 2.01792 2.02835 2.07864 2.10971 2.11814 Alpha virt. eigenvalues -- 2.19109 2.25866 2.26036 2.28083 2.31808 Alpha virt. eigenvalues -- 2.36298 2.37818 2.41971 2.47504 2.50798 Alpha virt. eigenvalues -- 2.58909 2.65558 2.66338 2.72021 2.94759 Alpha virt. eigenvalues -- 3.02631 3.18312 3.99072 4.04306 4.16932 Alpha virt. eigenvalues -- 4.24628 4.33069 4.40827 4.54878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.081961 0.590524 -0.097754 -0.090941 0.005651 0.002930 2 C 0.590524 4.332718 0.317941 0.300282 -0.031181 -0.030154 3 C -0.097754 0.317941 5.288221 -0.124102 0.356866 -0.000962 4 N -0.090941 0.300282 -0.124102 6.970264 0.003980 0.304342 5 C 0.005651 -0.031181 0.356866 0.003980 5.031304 0.000489 6 C 0.002930 -0.030154 -0.000962 0.304342 0.000489 4.978886 7 C -0.013596 -0.026226 0.006345 0.292601 -0.000115 -0.057876 8 H 0.001292 -0.024072 0.354537 0.001100 -0.034755 -0.002335 9 H 0.001172 -0.023506 0.358370 0.001222 -0.033293 -0.002420 10 H 0.000725 0.004835 -0.032173 -0.000033 0.361796 -0.000008 11 H 0.003890 -0.003553 -0.032446 0.000162 0.384590 -0.000022 12 H 0.003966 -0.003568 -0.033705 0.000172 0.381856 -0.000023 13 H 0.000063 -0.008764 0.009680 -0.028332 0.000003 0.373047 14 H -0.000026 0.001053 -0.000272 -0.047040 -0.000009 0.371551 15 H -0.000026 0.001069 -0.000249 -0.045944 -0.000008 0.375929 16 H 0.026396 -0.001873 0.001399 -0.037220 -0.000030 0.004667 17 H 0.000648 0.001112 -0.000109 -0.045428 0.000002 -0.001407 18 H 0.000669 0.001050 -0.000116 -0.046550 0.000002 -0.001786 7 8 9 10 11 12 1 O -0.013596 0.001292 0.001172 0.000725 0.003890 0.003966 2 C -0.026226 -0.024072 -0.023506 0.004835 -0.003553 -0.003568 3 C 0.006345 0.354537 0.358370 -0.032173 -0.032446 -0.033705 4 N 0.292601 0.001100 0.001222 -0.000033 0.000162 0.000172 5 C -0.000115 -0.034755 -0.033293 0.361796 0.384590 0.381856 6 C -0.057876 -0.002335 -0.002420 -0.000008 -0.000022 -0.000023 7 C 4.997868 -0.000208 -0.000198 0.000001 -0.000003 -0.000003 8 H -0.000208 0.592197 -0.037930 -0.002269 0.004757 -0.004132 9 H -0.000198 -0.037930 0.572107 -0.002387 -0.003995 0.004780 10 H 0.000001 -0.002269 -0.002387 0.598888 -0.029954 -0.031584 11 H -0.000003 0.004757 -0.003995 -0.029954 0.533965 -0.027362 12 H -0.000003 -0.004132 0.004780 -0.031584 -0.027362 0.554146 13 H 0.004686 0.001348 0.001335 0.000002 0.000006 0.000007 14 H -0.002177 0.000280 0.000079 0.000000 0.000000 0.000002 15 H -0.001791 0.000080 0.000261 0.000000 0.000002 0.000000 16 H 0.368755 -0.000037 -0.000036 0.000000 -0.000004 -0.000004 17 H 0.378486 -0.000010 0.000023 0.000000 0.000000 0.000000 18 H 0.374212 0.000024 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000063 -0.000026 -0.000026 0.026396 0.000648 0.000669 2 C -0.008764 0.001053 0.001069 -0.001873 0.001112 0.001050 3 C 0.009680 -0.000272 -0.000249 0.001399 -0.000109 -0.000116 4 N -0.028332 -0.047040 -0.045944 -0.037220 -0.045428 -0.046550 5 C 0.000003 -0.000009 -0.000008 -0.000030 0.000002 0.000002 6 C 0.373047 0.371551 0.375929 0.004667 -0.001407 -0.001786 7 C 0.004686 -0.002177 -0.001791 0.368755 0.378486 0.374212 8 H 0.001348 0.000280 0.000080 -0.000037 -0.000010 0.000024 9 H 0.001335 0.000079 0.000261 -0.000036 0.000023 -0.000010 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000002 -0.000004 0.000000 0.000000 12 H 0.000007 0.000002 0.000000 -0.000004 0.000000 0.000000 13 H 0.531381 -0.028282 -0.026993 -0.000216 -0.000021 -0.000021 14 H -0.028282 0.598004 -0.047837 -0.000076 -0.001998 0.007495 15 H -0.026993 -0.047837 0.576875 -0.000073 0.007095 -0.002005 16 H -0.000216 -0.000076 -0.000073 0.478828 -0.022755 -0.024101 17 H -0.000021 -0.001998 0.007095 -0.022755 0.574321 -0.045023 18 H -0.000021 0.007495 -0.002005 -0.024101 -0.045023 0.595684 Total atomic charges: 1 1 O -0.517544 2 C 0.602314 3 C -0.371470 4 N -0.408534 5 C -0.427147 6 C -0.314850 7 C -0.320765 8 H 0.150131 9 H 0.164425 10 H 0.132161 11 H 0.169967 12 H 0.155453 13 H 0.171070 14 H 0.149252 15 H 0.163615 16 H 0.206380 17 H 0.155064 18 H 0.140477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517544 2 C 0.602314 3 C -0.056913 4 N -0.408534 5 C 0.030434 6 C 0.169088 7 C 0.181156 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 932.2253 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.6403 Y= 3.1112 Z= 0.2296 Tot= 3.5246 Quadrupole moment (Debye-Ang): XX= -40.6070 YY= -46.3069 ZZ= -43.4326 XY= -1.8442 XZ= 0.0344 YZ= 0.0654 Octapole moment (Debye-Ang**2): XXX= 7.5850 YYY= 4.4367 ZZZ= 0.4708 XYY= 5.8297 XXY= -1.2573 XXZ= 1.1825 XZZ= 0.3510 YZZ= -1.4632 YYZ= 0.4055 XYZ= 0.0584 Hexadecapole moment (Debye-Ang**3): XXXX= -842.8054 YYYY= -325.6335 ZZZZ= -68.2412 XXXY= 1.2022 XXXZ= 0.2568 YYYX= -3.1534 YYYZ= 0.3789 ZZZX= 0.1081 ZZZY= 0.1703 XXYY= -190.9910 XXZZ= -148.1389 YYZZ= -63.8743 XXYZ= 0.0259 YYXZ= 0.2227 ZZXY= 2.9834 N-N= 3.204219838958D+02 E-N=-1.401535849920D+03 KE= 3.240099748511D+02 Exact polarizability: 78.092 2.914 63.901 -0.100 -0.039 47.814 Approx polarizability: 94.629 10.314 96.297 -0.135 -0.068 68.493 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001055 -0.000000964 -0.000633689 2 6 0.000004215 -0.000004676 0.000308836 3 6 0.000000904 -0.000001329 0.000313696 4 7 0.000004198 0.000002987 -0.000601923 5 6 -0.000005225 0.000002135 0.000156587 6 6 -0.000007139 -0.000002701 0.000613740 7 6 -0.000006590 -0.000000888 0.000607116 8 1 0.000088603 0.000155591 -0.000107217 9 1 -0.000089395 -0.000149335 -0.000091583 10 1 -0.000001186 -0.000001398 0.000121195 11 1 0.000001063 0.000145022 -0.000104611 12 1 -0.000002416 -0.000153209 -0.000121697 13 1 -0.000001317 0.000000855 0.000134979 14 1 0.000161494 -0.000001909 -0.000194288 15 1 -0.000156451 0.000006030 -0.000177329 16 1 0.000001071 -0.000000028 0.000163592 17 1 -0.000138621 -0.000108998 -0.000184937 18 1 0.000145739 0.000112817 -0.000202467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633689 RMS 0.000201838 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.4148395401D-04 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.1045729478D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 2.0363495708D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6471503829D-02 YXX Full mass-weighted force constant matrix: Low frequencies --- -17.2902 -14.6266 -12.9232 -0.0005 -0.0005 0.0005 Low frequencies --- 15.0766 70.5652 131.2692 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 12.9363 70.5131 131.2558 Red. masses -- 1.2750 3.0386 1.3904 Frc consts -- 0.0001 0.0089 0.0141 IR Inten -- 0.1574 0.6290 0.8324 Raman Activ -- 0.1637 0.1807 0.3887 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.24 0.00 0.00 -0.05 2 6 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.13 4 7 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.01 5 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.04 6 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.08 7 6 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.07 8 1 -0.04 -0.04 -0.06 0.12 0.14 0.22 0.02 0.17 0.26 9 1 0.04 0.04 -0.06 -0.12 -0.14 0.22 -0.02 -0.17 0.26 10 1 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 11 1 0.04 0.04 0.10 -0.10 -0.19 -0.36 0.00 -0.25 -0.22 12 1 -0.04 -0.04 0.10 0.10 0.19 -0.36 0.00 0.25 -0.22 13 1 0.00 0.00 -0.45 0.00 0.00 0.03 0.00 0.00 -0.34 14 1 0.44 -0.08 0.33 0.08 0.07 0.12 0.17 -0.12 0.00 15 1 -0.44 0.08 0.33 -0.08 -0.07 0.12 -0.17 0.12 0.00 16 1 0.00 0.00 -0.11 0.00 0.00 -0.40 0.00 0.00 0.39 17 1 -0.16 -0.06 0.15 -0.10 -0.18 -0.07 0.13 0.24 -0.06 18 1 0.16 0.06 0.15 0.10 0.18 -0.07 -0.13 -0.24 -0.06 4 5 6 ?A ?A ?A Frequencies -- 148.1818 222.4865 228.4370 Red. masses -- 1.2655 1.5403 2.9645 Frc consts -- 0.0164 0.0449 0.0911 IR Inten -- 0.4800 1.5404 1.4607 Raman Activ -- 0.3532 0.0562 0.1537 Depolar -- 0.7500 0.7500 0.7310 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.04 0.00 0.00 -0.05 -0.04 0.15 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.06 -0.01 0.14 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.08 -0.07 0.06 0.00 4 7 0.00 0.00 0.04 0.00 0.00 0.15 0.02 0.05 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.05 -0.25 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.17 0.00 0.00 7 6 0.00 0.00 -0.10 0.00 0.00 -0.05 -0.11 -0.10 0.00 8 1 0.01 -0.08 -0.11 0.03 0.03 0.10 -0.17 0.08 0.00 9 1 -0.01 0.08 -0.11 -0.03 -0.03 0.10 -0.17 0.08 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.43 -0.14 -0.44 0.00 11 1 -0.04 0.13 0.07 -0.20 0.26 0.12 0.22 -0.29 0.00 12 1 0.04 -0.13 0.07 0.20 -0.26 0.12 0.22 -0.29 0.00 13 1 0.00 0.00 -0.09 0.00 0.00 -0.40 0.22 0.07 0.00 14 1 0.15 -0.03 0.18 0.15 -0.22 -0.03 0.18 -0.06 0.00 15 1 -0.15 0.03 0.18 -0.15 0.22 -0.03 0.18 -0.06 0.00 16 1 0.00 0.00 0.34 0.00 0.00 -0.31 -0.26 -0.03 0.00 17 1 0.33 0.26 -0.37 -0.02 -0.23 -0.01 -0.10 -0.19 0.00 18 1 -0.33 -0.26 -0.37 0.02 0.23 -0.01 -0.10 -0.19 0.00 7 8 9 ?A ?A ?A Frequencies -- 238.7648 351.9679 394.3566 Red. masses -- 1.4276 3.4285 2.9158 Frc consts -- 0.0480 0.2502 0.2672 IR Inten -- 4.0399 9.1647 8.0473 Raman Activ -- 0.0827 0.5309 1.7969 Depolar -- 0.7500 0.1148 0.4562 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.02 -0.19 0.05 0.00 0.20 -0.03 0.00 2 6 0.00 0.00 0.02 0.01 0.00 0.00 0.06 0.01 0.00 3 6 0.00 0.00 -0.09 0.14 0.11 0.00 0.06 -0.03 0.00 4 7 0.00 0.00 0.15 0.00 -0.07 0.00 0.01 0.07 0.00 5 6 0.00 0.00 0.01 0.26 -0.06 0.00 0.05 0.05 0.00 6 6 0.00 0.00 -0.02 -0.24 0.00 0.00 -0.13 0.12 0.00 7 6 0.00 0.00 -0.05 0.04 -0.02 0.00 -0.21 -0.17 0.00 8 1 -0.01 -0.10 -0.17 0.12 0.09 -0.01 0.08 -0.03 0.00 9 1 0.01 0.10 -0.17 0.12 0.09 0.01 0.08 -0.03 0.00 10 1 0.00 0.00 0.51 0.11 -0.21 0.00 0.09 0.09 0.00 11 1 0.23 -0.34 -0.20 0.39 -0.09 -0.01 0.01 0.06 0.00 12 1 -0.23 0.34 -0.20 0.39 -0.09 0.01 0.01 0.06 0.00 13 1 0.00 0.00 -0.20 -0.36 -0.17 0.00 -0.22 -0.01 0.00 14 1 0.08 -0.14 0.01 -0.29 0.13 0.00 -0.17 0.21 0.00 15 1 -0.08 0.14 0.01 -0.29 0.13 0.00 -0.17 0.21 0.00 16 1 0.00 0.00 -0.22 0.07 -0.04 0.00 -0.52 -0.03 0.00 17 1 0.04 -0.17 -0.06 0.04 -0.01 0.00 -0.19 -0.37 0.01 18 1 -0.04 0.17 -0.06 0.04 -0.01 0.00 -0.19 -0.37 -0.01 10 11 12 ?A ?A ?A Frequencies -- 482.4737 569.3317 596.8684 Red. masses -- 3.3577 2.4145 4.4104 Frc consts -- 0.4605 0.4611 0.9257 IR Inten -- 4.8071 2.5999 5.1310 Raman Activ -- 3.6092 0.8581 1.4756 Depolar -- 0.2654 0.7500 0.5351 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.13 0.00 0.00 0.00 -0.12 0.29 0.00 0.00 2 6 0.09 0.09 0.00 0.00 0.00 0.30 -0.06 0.07 0.00 3 6 -0.12 0.03 0.00 0.00 0.00 0.06 -0.10 0.26 0.00 4 7 0.18 -0.08 0.00 0.00 0.00 -0.10 -0.11 -0.11 0.00 5 6 -0.18 -0.01 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 6 6 -0.10 0.01 0.00 0.00 0.00 -0.02 -0.10 -0.26 0.00 7 6 0.20 -0.17 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 8 1 -0.22 0.05 0.00 0.14 -0.53 -0.32 -0.11 0.24 -0.01 9 1 -0.22 0.05 0.00 -0.14 0.53 -0.32 -0.11 0.24 0.01 10 1 -0.13 0.05 0.00 0.00 0.00 -0.01 -0.24 -0.22 0.00 11 1 -0.23 0.01 0.01 -0.08 -0.11 -0.11 0.23 -0.03 -0.01 12 1 -0.23 0.01 -0.01 0.08 0.11 -0.11 0.23 -0.03 0.01 13 1 -0.33 -0.28 0.00 0.00 0.00 0.00 -0.06 -0.22 0.00 14 1 -0.19 0.23 -0.01 -0.02 0.02 -0.02 -0.08 -0.28 0.00 15 1 -0.19 0.23 0.01 0.02 -0.02 -0.02 -0.08 -0.28 0.00 16 1 0.12 -0.14 0.00 0.00 0.00 0.03 0.23 -0.07 0.00 17 1 0.20 -0.22 0.00 -0.05 0.05 0.03 -0.03 0.21 -0.01 18 1 0.20 -0.22 0.00 0.05 -0.05 0.03 -0.03 0.21 0.01 13 14 15 ?A ?A ?A Frequencies -- 759.4471 832.4215 962.7241 Red. masses -- 3.5891 1.3576 3.1028 Frc consts -- 1.2196 0.5543 1.6943 IR Inten -- 1.4488 8.3447 1.9768 Raman Activ -- 9.3388 0.6158 7.9725 Depolar -- 0.1282 0.7500 0.6223 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.22 0.00 0.00 0.00 -0.04 -0.06 -0.05 0.00 2 6 0.08 0.15 0.00 0.00 0.00 0.14 0.18 -0.08 0.00 3 6 0.10 -0.24 0.00 0.00 0.00 -0.09 0.08 0.10 0.00 4 7 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.16 0.02 0.00 5 6 0.03 -0.05 0.00 0.00 0.00 -0.05 -0.16 -0.01 0.00 6 6 -0.07 -0.21 0.00 0.00 0.00 -0.01 0.00 -0.12 0.00 7 6 -0.09 0.09 0.00 0.00 0.00 0.00 -0.13 0.19 0.00 8 1 0.01 -0.19 0.02 0.29 0.33 0.20 0.12 0.09 0.00 9 1 0.01 -0.19 -0.02 -0.29 -0.33 0.20 0.12 0.09 0.00 10 1 0.42 0.35 0.00 0.00 0.00 0.21 -0.41 -0.25 0.00 11 1 -0.30 0.07 0.03 0.39 0.22 0.18 0.02 -0.09 -0.03 12 1 -0.30 0.07 -0.03 -0.39 -0.22 0.18 0.02 -0.09 0.03 13 1 -0.07 -0.22 0.00 0.00 0.00 -0.01 -0.15 -0.33 0.00 14 1 -0.07 -0.20 0.00 0.01 -0.01 0.00 -0.06 0.01 -0.01 15 1 -0.07 -0.20 0.00 -0.01 0.01 0.00 -0.06 0.01 0.01 16 1 -0.02 0.06 0.00 0.00 0.00 0.00 -0.48 0.34 0.00 17 1 -0.10 0.16 -0.01 0.00 0.01 0.00 -0.10 -0.08 0.02 18 1 -0.10 0.16 0.01 0.00 -0.01 0.00 -0.09 -0.08 -0.02 16 17 18 ?A ?A ?A Frequencies -- 1021.2683 1088.6131 1094.7651 Red. masses -- 1.7692 1.3628 2.0378 Frc consts -- 1.0872 0.9516 1.4390 IR Inten -- 5.3761 5.2561 41.0894 Raman Activ -- 0.4450 7.8540 5.1659 Depolar -- 0.5199 0.7267 0.5117 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.03 0.00 2 6 -0.02 0.04 0.00 -0.03 0.01 0.00 -0.08 0.02 0.00 3 6 0.15 -0.03 0.00 -0.02 -0.04 0.00 -0.13 -0.16 0.00 4 7 -0.07 -0.01 0.00 0.03 -0.04 0.00 0.03 0.06 0.00 5 6 -0.16 0.00 0.00 0.00 0.04 0.00 0.05 0.15 0.00 6 6 -0.04 0.04 0.00 0.11 0.02 0.00 -0.01 -0.08 0.00 7 6 0.03 -0.07 0.00 -0.11 -0.02 0.00 0.07 0.04 0.00 8 1 0.48 -0.08 0.00 0.05 -0.06 0.00 0.10 -0.19 0.01 9 1 0.48 -0.08 0.00 0.05 -0.06 0.00 0.11 -0.20 -0.01 10 1 -0.45 -0.29 0.00 -0.11 -0.08 0.00 -0.30 -0.22 0.00 11 1 0.09 -0.12 -0.05 0.13 -0.01 -0.02 0.44 -0.02 -0.06 12 1 0.09 -0.12 0.05 0.13 -0.01 0.02 0.44 -0.02 0.06 13 1 0.11 0.21 0.00 -0.25 -0.44 0.00 -0.03 -0.10 0.00 14 1 0.02 -0.07 0.01 -0.08 0.36 -0.05 -0.02 -0.01 0.00 15 1 0.02 -0.07 -0.01 -0.08 0.36 0.05 -0.02 -0.01 0.00 16 1 0.18 -0.13 0.00 0.35 -0.21 0.00 -0.30 0.20 0.00 17 1 0.02 0.06 -0.01 -0.09 0.29 -0.05 0.08 -0.24 0.04 18 1 0.02 0.06 0.01 -0.09 0.29 0.05 0.08 -0.24 -0.04 19 20 21 ?A ?A ?A Frequencies -- 1105.7530 1138.6608 1170.0643 Red. masses -- 1.6136 1.2197 2.0819 Frc consts -- 1.1624 0.9317 1.6793 IR Inten -- 0.0615 0.0363 145.3878 Raman Activ -- 1.1021 4.8055 6.9683 Depolar -- 0.7500 0.7500 0.4004 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.03 0.00 0.00 0.01 -0.03 0.02 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.23 -0.04 0.00 3 6 0.00 0.00 0.16 0.00 0.00 0.00 -0.08 -0.07 0.00 4 7 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.04 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.01 0.10 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.10 -0.07 0.07 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.08 -0.05 0.00 8 1 0.35 -0.38 -0.09 -0.01 0.00 0.00 -0.28 0.00 0.02 9 1 -0.35 0.38 -0.09 0.01 0.00 0.00 -0.28 0.00 -0.02 10 1 0.00 0.00 0.21 0.00 0.00 0.00 -0.21 -0.13 0.00 11 1 0.34 0.21 0.11 0.01 0.00 0.00 0.23 -0.01 -0.05 12 1 -0.34 -0.21 0.11 -0.01 0.00 0.00 0.24 -0.01 0.05 13 1 0.00 0.00 0.03 0.00 0.00 -0.22 0.16 0.36 0.00 14 1 0.03 0.05 0.02 -0.22 -0.41 -0.15 0.10 -0.29 0.04 15 1 -0.03 -0.05 0.02 0.22 0.41 -0.15 0.10 -0.29 -0.04 16 1 0.00 0.00 0.02 0.00 0.00 0.19 0.23 -0.18 0.00 17 1 -0.04 0.03 0.02 -0.36 0.25 0.13 -0.08 0.25 -0.04 18 1 0.04 -0.03 0.02 0.36 -0.25 0.13 -0.08 0.25 0.04 22 23 24 ?A ?A ?A Frequencies -- 1186.5709 1291.0315 1306.9994 Red. masses -- 1.3662 5.7901 1.1720 Frc consts -- 1.1333 5.6860 1.1796 IR Inten -- 2.0789 45.1073 0.3720 Raman Activ -- 1.5027 2.1064 9.4805 Depolar -- 0.7500 0.4287 0.7500 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.07 -0.09 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.11 -0.02 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.02 0.06 0.01 0.00 0.00 0.00 -0.05 4 7 0.00 0.00 -0.10 -0.11 0.49 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.10 6 6 0.00 0.00 0.10 0.00 -0.22 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.09 -0.21 0.00 0.00 0.00 0.01 8 1 -0.01 -0.04 -0.01 -0.18 0.09 0.02 0.62 0.00 0.04 9 1 0.00 0.04 -0.01 -0.18 0.09 -0.02 -0.62 0.00 0.04 10 1 0.00 0.00 0.03 -0.08 -0.05 0.00 0.00 0.00 -0.17 11 1 0.05 0.03 0.01 -0.02 -0.02 -0.02 -0.22 -0.17 -0.06 12 1 -0.05 -0.03 0.01 -0.02 -0.02 0.02 0.22 0.17 -0.06 13 1 0.00 0.00 -0.20 -0.16 -0.43 0.00 0.00 0.00 0.02 14 1 -0.21 -0.36 -0.14 -0.12 0.00 -0.05 0.01 -0.05 -0.01 15 1 0.21 0.36 -0.14 -0.12 0.00 0.05 -0.01 0.05 -0.01 16 1 0.00 0.00 -0.20 0.27 -0.28 0.00 0.00 0.00 -0.01 17 1 0.39 -0.26 -0.14 0.05 0.24 -0.05 0.02 -0.01 -0.01 18 1 -0.39 0.26 -0.14 0.05 0.24 0.05 -0.02 0.01 -0.01 25 26 27 ?A ?A ?A Frequencies -- 1364.7203 1441.6565 1443.4759 Red. masses -- 1.6951 1.3265 1.5355 Frc consts -- 1.8600 1.6244 1.8850 IR Inten -- 12.0333 46.2340 41.7140 Raman Activ -- 1.5357 2.7330 4.2555 Depolar -- 0.7085 0.6398 0.3800 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.01 0.00 0.05 0.01 0.00 0.09 -0.01 0.00 3 6 0.18 -0.06 0.00 -0.01 0.00 0.00 -0.06 0.01 0.00 4 7 -0.10 -0.05 0.00 -0.06 -0.03 0.00 -0.10 -0.05 0.00 5 6 -0.03 0.06 0.00 -0.11 -0.05 0.00 0.08 0.02 0.00 6 6 0.05 0.03 0.00 0.03 0.01 0.00 0.05 0.01 0.00 7 6 0.05 0.03 0.00 0.06 -0.03 0.00 0.10 -0.05 0.00 8 1 -0.59 0.13 0.03 0.05 0.03 0.03 0.14 -0.05 -0.02 9 1 -0.59 0.13 -0.03 0.05 0.03 -0.03 0.14 -0.05 0.02 10 1 -0.21 -0.12 0.00 0.35 0.39 0.00 -0.21 -0.25 0.00 11 1 0.05 -0.10 -0.09 0.46 0.07 0.16 -0.32 -0.01 -0.08 12 1 0.05 -0.10 0.09 0.46 0.07 -0.16 -0.32 -0.01 0.08 13 1 -0.08 -0.13 0.00 -0.03 -0.06 0.00 0.00 -0.05 0.00 14 1 -0.05 0.06 -0.06 -0.06 0.03 -0.05 -0.10 0.11 -0.08 15 1 -0.05 0.06 0.06 -0.06 0.03 0.05 -0.10 0.11 0.08 16 1 -0.10 0.09 0.00 -0.29 0.12 0.00 -0.48 0.21 0.00 17 1 -0.02 -0.15 0.06 -0.12 0.14 0.09 -0.21 0.24 0.15 18 1 -0.02 -0.15 -0.06 -0.12 0.14 -0.09 -0.21 0.24 -0.15 28 29 30 ?A ?A ?A Frequencies -- 1454.0180 1490.6814 1505.5385 Red. masses -- 1.5642 1.1471 1.1242 Frc consts -- 1.9484 1.5018 1.5013 IR Inten -- 67.0214 5.6115 10.5441 Raman Activ -- 14.4578 23.2248 3.3113 Depolar -- 0.5261 0.7500 0.7379 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.11 -0.04 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 3 6 -0.06 0.02 0.00 0.03 0.05 0.00 -0.02 -0.06 0.00 4 7 -0.12 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.07 0.05 0.00 0.00 0.08 0.00 0.01 0.06 0.00 7 6 0.00 0.07 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 8 1 0.15 -0.06 -0.04 -0.08 -0.34 -0.29 0.13 0.39 0.33 9 1 0.15 -0.06 0.04 -0.08 -0.34 0.29 0.13 0.39 -0.33 10 1 0.02 0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 11 1 -0.01 0.05 0.04 0.00 0.04 0.03 -0.05 -0.10 -0.08 12 1 -0.01 0.05 -0.04 0.00 0.04 -0.03 -0.04 -0.10 0.09 13 1 -0.20 -0.29 0.00 -0.30 -0.32 0.00 -0.21 -0.23 0.00 14 1 -0.14 -0.17 -0.17 0.09 -0.36 -0.04 -0.03 -0.30 -0.10 15 1 -0.14 -0.17 0.17 0.09 -0.36 0.04 -0.03 -0.30 0.10 16 1 0.42 -0.12 0.00 -0.18 0.06 0.00 -0.13 0.04 0.00 17 1 0.03 -0.45 0.05 0.08 0.15 -0.07 0.12 0.10 -0.09 18 1 0.03 -0.45 -0.05 0.08 0.15 0.07 0.12 0.10 0.09 31 32 33 ?A ?A ?A Frequencies -- 1513.6325 1523.0826 1529.3554 Red. masses -- 1.0414 1.0392 1.0503 Frc consts -- 1.4058 1.4204 1.4474 IR Inten -- 1.7540 5.1006 13.2982 Raman Activ -- 25.3736 18.3444 11.7358 Depolar -- 0.7500 0.7500 0.7329 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 4 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.05 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 1 -0.03 0.00 0.00 0.05 0.02 0.00 0.04 -0.08 -0.07 9 1 0.03 0.00 0.00 -0.05 -0.02 0.00 0.04 -0.08 0.07 10 1 0.00 0.00 0.09 0.00 0.00 0.71 0.24 0.27 0.00 11 1 -0.04 0.03 0.01 -0.44 0.21 0.05 0.00 -0.49 -0.37 12 1 0.04 -0.03 0.01 0.44 -0.21 0.05 0.00 -0.50 0.37 13 1 0.00 0.00 0.67 0.00 0.00 -0.06 -0.03 -0.03 0.00 14 1 0.24 -0.39 0.05 -0.02 0.04 0.00 0.07 0.00 0.05 15 1 -0.24 0.39 0.05 0.02 -0.04 -0.01 0.07 0.00 -0.05 16 1 0.00 0.00 -0.23 0.00 0.00 0.06 0.06 -0.02 0.00 17 1 0.01 0.15 -0.02 0.00 -0.04 0.01 -0.12 -0.03 0.10 18 1 -0.01 -0.15 -0.02 0.00 0.04 0.00 -0.12 -0.03 -0.10 34 35 36 ?A ?A ?A Frequencies -- 1531.9395 1532.0814 1566.3638 Red. masses -- 1.0453 1.0674 1.1948 Frc consts -- 1.4454 1.4763 1.7272 IR Inten -- 12.0182 8.3592 25.0385 Raman Activ -- 7.8577 2.7772 27.7327 Depolar -- 0.7500 0.7434 0.6894 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.06 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 4 7 0.00 0.00 -0.02 0.02 0.01 0.00 -0.10 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 -0.04 0.02 0.00 -0.02 0.00 0.00 7 6 0.00 0.00 -0.05 0.04 0.01 -0.01 -0.01 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.02 0.09 0.08 0.04 0.03 0.02 9 1 0.01 0.00 0.01 0.02 0.09 -0.08 0.04 0.03 -0.02 10 1 0.01 0.01 -0.04 -0.06 -0.07 0.00 0.02 0.02 0.00 11 1 0.03 -0.02 -0.01 -0.01 0.12 0.09 0.00 -0.02 -0.02 12 1 -0.02 0.00 0.01 -0.01 0.12 -0.09 0.00 -0.02 0.02 13 1 0.02 0.02 0.23 -0.20 -0.21 0.02 -0.15 -0.19 0.00 14 1 0.05 -0.13 -0.01 0.34 -0.07 0.22 0.39 0.20 0.32 15 1 -0.12 0.14 0.04 0.33 -0.04 -0.22 0.39 0.20 -0.32 16 1 -0.02 0.01 0.69 0.15 -0.05 0.07 -0.15 0.06 0.00 17 1 0.01 -0.44 0.02 -0.38 -0.11 0.30 0.32 -0.01 -0.23 18 1 0.07 0.45 0.08 -0.38 -0.01 -0.28 0.32 -0.01 0.23 37 38 39 ?A ?A ?A Frequencies -- 1757.9388 3019.2607 3029.6701 Red. masses -- 9.8281 1.0410 1.0404 Frc consts -- 17.8949 5.5914 5.6267 IR Inten -- 272.3124 34.9082 89.1255 Raman Activ -- 7.0915 44.7333 212.0957 Depolar -- 0.2322 0.2602 0.0411 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.17 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.02 -0.01 0.00 7 6 -0.01 0.05 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 8 1 0.12 -0.15 -0.07 0.00 0.02 -0.03 0.00 -0.03 0.04 9 1 0.12 -0.15 0.07 0.00 0.02 0.03 0.00 -0.03 -0.04 10 1 -0.12 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.03 0.00 0.16 -0.12 0.00 -0.08 0.06 0.00 14 1 0.02 0.09 0.06 -0.33 -0.11 0.51 0.16 0.06 -0.25 15 1 0.02 0.09 -0.06 -0.33 -0.11 -0.51 0.16 0.06 0.25 16 1 0.15 -0.01 0.00 -0.05 -0.10 0.00 -0.09 -0.21 0.00 17 1 0.11 -0.18 -0.06 0.17 0.04 0.25 0.34 0.07 0.50 18 1 0.11 -0.18 0.06 0.17 0.04 -0.25 0.34 0.07 -0.51 40 41 42 ?A ?A ?A Frequencies -- 3034.4639 3058.9692 3066.5836 Red. masses -- 1.0603 1.1042 1.0378 Frc consts -- 5.7521 6.0874 5.7498 IR Inten -- 30.7702 52.0580 27.3887 Raman Activ -- 90.6214 117.4507 124.0743 Depolar -- 0.0710 0.7500 0.0296 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.07 -0.40 0.57 0.00 0.03 -0.04 0.01 0.03 -0.04 9 1 -0.07 -0.40 -0.57 0.00 -0.03 -0.04 0.01 0.02 0.03 10 1 -0.06 0.07 0.00 0.00 0.00 0.00 -0.50 0.53 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.28 0.39 12 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.28 -0.39 13 1 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 -0.03 -0.01 0.04 0.40 0.12 -0.56 0.01 0.00 -0.01 15 1 -0.03 -0.01 -0.04 -0.40 -0.12 -0.56 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 -0.02 -0.05 -0.01 -0.06 0.00 0.00 0.00 18 1 -0.02 0.00 0.02 0.05 0.01 -0.06 0.01 0.00 -0.01 43 44 45 ?A ?A ?A Frequencies -- 3067.5139 3071.6395 3135.0867 Red. masses -- 1.1018 1.1048 1.1003 Frc consts -- 6.1086 6.1415 6.3720 IR Inten -- 11.4600 33.2898 24.8826 Raman Activ -- 53.8088 71.4281 67.3956 Depolar -- 0.7499 0.7495 0.7456 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.09 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 8 1 -0.08 -0.42 0.55 0.00 0.00 0.00 -0.01 -0.03 0.04 9 1 0.08 0.42 0.55 0.00 0.00 0.00 -0.01 -0.03 -0.04 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.47 -0.47 0.00 11 1 0.01 0.05 -0.07 0.00 0.00 0.00 -0.07 -0.29 0.43 12 1 -0.01 -0.05 -0.07 0.00 0.00 0.01 -0.07 -0.29 -0.43 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.03 0.01 -0.04 -0.05 -0.01 0.07 0.00 0.00 0.00 15 1 -0.03 -0.01 -0.04 0.04 0.01 0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.41 -0.09 -0.56 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.09 -0.56 0.00 0.00 0.00 46 47 48 ?A ?A ?A Frequencies -- 3150.8122 3189.6949 3192.8488 Red. masses -- 1.1031 1.0928 1.0949 Frc consts -- 6.4525 6.5509 6.5764 IR Inten -- 22.6990 10.7775 3.7678 Raman Activ -- 39.9414 48.6596 25.1989 Depolar -- 0.7500 0.4447 0.6238 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.07 0.05 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.07 0.00 8 1 0.01 0.05 -0.07 -0.01 -0.02 0.02 0.00 0.00 0.00 9 1 -0.01 -0.05 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.41 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.41 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.76 -0.58 0.00 -0.17 0.13 0.00 14 1 0.00 0.00 0.00 0.06 0.03 -0.12 -0.01 -0.01 0.03 15 1 0.00 0.00 0.00 0.06 0.03 0.12 -0.01 -0.01 -0.03 16 1 0.00 0.00 0.00 0.09 0.20 0.00 0.38 0.87 0.00 17 1 0.00 0.00 0.00 0.02 0.00 0.03 0.08 0.01 0.13 18 1 0.00 0.00 0.00 0.02 0.00 -0.03 0.08 0.01 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 101.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 384.969381002.346411342.34355 X 0.99993 -0.01217 0.00000 Y 0.01217 0.99993 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.22499 0.08641 0.06452 ROTATIONAL CONSTANTS (GHZ) 4.68801 1.80052 1.34447 Zero-point vibrational energy 419153.1 (Joules/Mol) 100.18000 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 12 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 18.61 101.45 188.85 213.20 320.11 (KELVIN) 328.67 343.53 506.40 567.39 694.17 819.14 858.76 1092.67 1197.66 1385.14 1469.37 1566.26 1575.11 1590.92 1638.27 1683.45 1707.20 1857.50 1880.47 1963.52 2074.21 2076.83 2092.00 2144.75 2166.12 2177.77 2191.36 2200.39 2204.11 2204.31 2253.64 2529.27 4344.02 4358.99 4365.89 4401.15 4412.10 4413.44 4419.38 4510.66 4533.29 4589.23 4593.77 Zero-point correction= 0.159647 (Hartree/Particle) Thermal correction to Energy= 0.168765 Thermal correction to Enthalpy= 0.169709 Thermal correction to Gibbs Free Energy= 0.124399 Sum of electronic and zero-point Energies= -326.984659 Sum of electronic and thermal Energies= -326.975541 Sum of electronic and thermal Enthalpies= -326.974597 Sum of electronic and thermal Free Energies= -327.019906 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 105.902 30.508 95.362 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 39.750 ROTATIONAL 0.889 2.981 27.740 VIBRATIONAL 104.124 24.546 27.872 VIBRATION 1 0.593 1.987 7.500 VIBRATION 2 0.598 1.968 4.139 VIBRATION 3 0.612 1.922 2.928 VIBRATION 4 0.618 1.905 2.695 VIBRATION 5 0.648 1.807 1.939 VIBRATION 6 0.651 1.798 1.891 VIBRATION 7 0.657 1.781 1.812 VIBRATION 8 0.729 1.571 1.157 VIBRATION 9 0.761 1.482 0.984 VIBRATION 10 0.839 1.289 0.703 VIBRATION 11 0.925 1.098 0.506 VIBRATION 12 0.955 1.038 0.455 Q LOG10(Q) LN(Q) TOTAL BOT 0.603380D-57 -57.219409 -131.752558 TOTAL V=0 0.163160D+17 16.212612 37.330920 VIB (BOT) 0.586278D-70 -70.231897 -161.714918 VIB (BOT) 1 0.160163D+02 1.204562 2.773606 VIB (BOT) 2 0.292469D+01 0.466081 1.073190 VIB (BOT) 3 0.155271D+01 0.191090 0.440000 VIB (BOT) 4 0.136910D+01 0.136435 0.314154 VIB (BOT) 5 0.888133D+00 -0.051522 -0.118634 VIB (BOT) 6 0.862792D+00 -0.064094 -0.147581 VIB (BOT) 7 0.821696D+00 -0.085289 -0.196385 VIB (BOT) 8 0.523526D+00 -0.281061 -0.647168 VIB (BOT) 9 0.453829D+00 -0.343108 -0.790034 VIB (BOT) 10 0.345910D+00 -0.461037 -1.061577 VIB (BOT) 11 0.270507D+00 -0.567822 -1.307458 VIB (BOT) 12 0.250979D+00 -0.600362 -1.382385 VIB (V=0) 0.158535D+04 3.200125 7.368560 VIB (V=0) 1 0.165241D+02 1.218117 2.804819 VIB (V=0) 2 0.346713D+01 0.539970 1.243326 VIB (V=0) 3 0.213123D+01 0.328630 0.756698 VIB (V=0) 4 0.195754D+01 0.291712 0.671691 VIB (V=0) 5 0.151921D+01 0.181617 0.418188 VIB (V=0) 6 0.149720D+01 0.175280 0.403598 VIB (V=0) 7 0.146186D+01 0.164907 0.379713 VIB (V=0) 8 0.122393D+01 0.087758 0.202070 VIB (V=0) 9 0.117525D+01 0.070130 0.161480 VIB (V=0) 10 0.110799D+01 0.044536 0.102549 VIB (V=0) 11 0.106848D+01 0.028768 0.066241 VIB (V=0) 12 0.105946D+01 0.025083 0.057755 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.399470D+08 7.601484 17.503065 ROTATIONAL 0.257634D+06 5.411003 12.459295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001056 0.000000005 -0.000001142 2 6 -0.000004831 0.000000011 -0.000002630 3 6 -0.000001528 0.000000061 0.000005730 4 7 -0.000000282 0.000000007 0.000002238 5 6 0.000004577 -0.000000039 -0.000005757 6 6 0.000000466 0.000000010 0.000000348 7 6 -0.000001022 -0.000000033 0.000000313 8 1 0.000000867 -0.000000395 -0.000000313 9 1 0.000000677 0.000000394 -0.000000120 10 1 0.000000514 -0.000000015 -0.000001219 11 1 -0.000000347 0.000000263 -0.000001176 12 1 -0.000000364 -0.000000315 -0.000001212 13 1 0.000001443 0.000000016 0.000000079 14 1 0.000000761 -0.000000142 0.000000737 15 1 0.000000758 0.000000161 0.000000729 16 1 -0.000000691 0.000000002 0.000000665 17 1 0.000000012 0.000000256 0.000001366 18 1 0.000000048 -0.000000248 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007389 RMS 0.000001128 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00002 0.00112 0.00201 0.00245 0.00591 Eigenvalues --- 0.01577 0.03616 0.04357 0.04417 0.04638 Eigenvalues --- 0.04773 0.06359 0.06363 0.06579 0.06625 Eigenvalues --- 0.07907 0.11039 0.12792 0.12914 0.13470 Eigenvalues --- 0.15246 0.16516 0.16633 0.16743 0.17768 Eigenvalues --- 0.18337 0.20154 0.21133 0.22726 0.24401 Eigenvalues --- 0.29729 0.31268 0.32453 0.32706 0.32748 Eigenvalues --- 0.32797 0.33185 0.33699 0.34137 0.34444 Eigenvalues --- 0.35213 0.35438 0.35729 0.37393 0.38215 Eigenvalues --- 0.45614 0.49295 0.817471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 67.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31984 0.00000 0.00000 0.00000 0.00000 2.31984 R2 2.89706 0.00001 0.00000 0.00002 0.00002 2.89708 R3 2.60418 0.00000 0.00000 0.00000 0.00000 2.60418 R4 2.88864 0.00001 0.00000 0.00003 0.00003 2.88866 R5 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R6 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 R7 2.74279 0.00000 0.00000 0.00000 0.00000 2.74279 R8 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 R9 2.07022 0.00000 0.00000 0.00000 0.00000 2.07023 R10 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R11 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R12 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R13 2.07750 0.00000 0.00000 0.00000 0.00000 2.07751 R14 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.07597 0.00000 0.00000 0.00000 0.00000 2.07596 R17 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A1 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A2 2.12279 0.00000 0.00000 0.00000 0.00000 2.12280 A3 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 A4 1.95115 0.00000 0.00000 0.00000 0.00000 1.95115 A5 1.90916 0.00000 0.00000 0.00000 0.00000 1.90916 A6 1.90916 0.00000 0.00000 0.00000 0.00000 1.90916 A7 1.92099 0.00000 0.00000 -0.00001 -0.00001 1.92098 A8 1.92099 0.00000 0.00000 0.00000 0.00000 1.92098 A9 1.84961 0.00000 0.00000 0.00000 0.00000 1.84961 A10 2.19343 0.00000 0.00000 0.00000 0.00000 2.19343 A11 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 A12 2.01182 0.00000 0.00000 0.00000 0.00000 2.01183 A13 1.92438 0.00000 0.00000 -0.00001 -0.00001 1.92437 A14 1.93648 0.00000 0.00000 0.00000 0.00000 1.93648 A15 1.93648 0.00000 0.00000 0.00000 0.00000 1.93648 A16 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A17 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A18 1.87185 0.00000 0.00000 0.00001 0.00001 1.87186 A19 1.94552 0.00000 0.00000 0.00000 0.00000 1.94552 A20 1.93039 0.00000 0.00000 0.00000 0.00000 1.93040 A21 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A22 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A23 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A24 1.87917 0.00000 0.00000 0.00000 0.00000 1.87917 A25 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A26 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A27 1.92977 0.00000 0.00000 0.00000 0.00000 1.92977 A28 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A29 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A30 1.88858 0.00000 0.00000 0.00000 0.00000 1.88859 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.13222 0.00000 0.00000 0.00001 0.00001 -2.13221 D3 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 D4 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D5 1.00937 0.00000 0.00000 0.00001 0.00001 1.00938 D6 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00938 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03951 0.00000 0.00000 0.00001 0.00001 1.03951 D13 -1.03951 0.00000 0.00000 0.00000 0.00000 -1.03951 D14 -1.01618 0.00000 0.00000 0.00000 0.00000 -1.01617 D15 -3.11826 0.00000 0.00000 0.00001 0.00001 -3.11825 D16 1.08591 0.00000 0.00000 0.00000 0.00000 1.08591 D17 1.01617 0.00000 0.00000 0.00000 0.00000 1.01617 D18 -1.08591 0.00000 0.00000 0.00000 0.00000 -1.08591 D19 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D20 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D21 -2.10149 0.00000 0.00000 0.00004 0.00004 -2.10146 D22 2.10140 0.00000 0.00000 0.00004 0.00004 2.10144 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 1.04012 0.00000 0.00000 0.00002 0.00002 1.04014 D25 -1.04017 0.00000 0.00000 0.00002 0.00002 -1.04015 D26 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.09595 0.00000 0.00000 -0.00002 -0.00002 -2.09597 D28 2.09600 0.00000 0.00000 -0.00002 -0.00002 2.09598 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.04562 0.00000 0.00000 0.00000 0.00000 1.04562 D31 -1.04561 0.00000 0.00000 0.00000 0.00000 -1.04562 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.780078D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2276 -DE/DX = 0. ! ! R2 R(2,3) 1.5331 -DE/DX = 0. ! ! R3 R(2,4) 1.3781 -DE/DX = 0. ! ! R4 R(3,5) 1.5286 -DE/DX = 0. ! ! R5 R(3,8) 1.0985 -DE/DX = 0. ! ! R6 R(3,9) 1.0985 -DE/DX = 0. ! ! R7 R(4,6) 1.4514 -DE/DX = 0. ! ! R8 R(4,7) 1.455 -DE/DX = 0. ! ! R9 R(5,10) 1.0955 -DE/DX = 0. ! ! R10 R(5,11) 1.0933 -DE/DX = 0. ! ! R11 R(5,12) 1.0933 -DE/DX = 0. ! ! R12 R(6,13) 1.0885 -DE/DX = 0. ! ! R13 R(6,14) 1.0994 -DE/DX = 0. ! ! R14 R(6,15) 1.0994 -DE/DX = 0. ! ! R15 R(7,16) 1.089 -DE/DX = 0. ! ! R16 R(7,17) 1.0986 -DE/DX = 0. ! ! R17 R(7,18) 1.0986 -DE/DX = 0. ! ! A1 A(1,2,3) 120.7281 -DE/DX = 0. ! ! A2 A(1,2,4) 121.6271 -DE/DX = 0. ! ! A3 A(3,2,4) 117.6448 -DE/DX = 0. ! ! A4 A(2,3,5) 111.7928 -DE/DX = 0. ! ! A5 A(2,3,8) 109.3867 -DE/DX = 0. ! ! A6 A(2,3,9) 109.3866 -DE/DX = 0. ! ! A7 A(5,3,8) 110.0645 -DE/DX = 0. ! ! A8 A(5,3,9) 110.0644 -DE/DX = 0. ! ! A9 A(8,3,9) 105.9749 -DE/DX = 0. ! ! A10 A(2,4,6) 125.6743 -DE/DX = 0. ! ! A11 A(2,4,7) 119.0568 -DE/DX = 0. ! ! A12 A(6,4,7) 115.269 -DE/DX = 0. ! ! A13 A(3,5,10) 110.2587 -DE/DX = 0. ! ! A14 A(3,5,11) 110.9523 -DE/DX = 0. ! ! A15 A(3,5,12) 110.9523 -DE/DX = 0. ! ! A16 A(10,5,11) 108.6662 -DE/DX = 0. ! ! A17 A(10,5,12) 108.6662 -DE/DX = 0. ! ! A18 A(11,5,12) 107.2494 -DE/DX = 0. ! ! A19 A(4,6,13) 111.4701 -DE/DX = 0. ! ! A20 A(4,6,14) 110.6034 -DE/DX = 0. ! ! A21 A(4,6,15) 110.6037 -DE/DX = 0. ! ! A22 A(13,6,14) 108.1828 -DE/DX = 0. ! ! A23 A(13,6,15) 108.1829 -DE/DX = 0. ! ! A24 A(14,6,15) 107.6683 -DE/DX = 0. ! ! A25 A(4,7,16) 108.3588 -DE/DX = 0. ! ! A26 A(4,7,17) 110.5678 -DE/DX = 0. ! ! A27 A(4,7,18) 110.5677 -DE/DX = 0. ! ! A28 A(16,7,17) 109.5644 -DE/DX = 0. ! ! A29 A(16,7,18) 109.5645 -DE/DX = 0. ! ! A30 A(17,7,18) 108.2078 -DE/DX = 0. ! ! D1 D(1,2,3,5) -0.0003 -DE/DX = 0. ! ! D2 D(1,2,3,8) -122.1674 -DE/DX = 0. ! ! D3 D(1,2,3,9) 122.1665 -DE/DX = 0. ! ! D4 D(4,2,3,5) 179.9996 -DE/DX = 0. ! ! D5 D(4,2,3,8) 57.8326 -DE/DX = 0. ! ! D6 D(4,2,3,9) -57.8335 -DE/DX = 0. ! ! D7 D(1,2,4,6) -179.9992 -DE/DX = 0. ! ! D8 D(1,2,4,7) -0.0007 -DE/DX = 0. ! ! D9 D(3,2,4,6) 0.0008 -DE/DX = 0. ! ! D10 D(3,2,4,7) 179.9993 -DE/DX = 0. ! ! D11 D(2,3,5,10) 179.9998 -DE/DX = 0. ! ! D12 D(2,3,5,11) 59.5594 -DE/DX = 0. ! ! D13 D(2,3,5,12) -59.5598 -DE/DX = 0. ! ! D14 D(8,3,5,10) -58.2225 -DE/DX = 0. ! ! D15 D(8,3,5,11) -178.6629 -DE/DX = 0. ! ! D16 D(8,3,5,12) 62.2179 -DE/DX = 0. ! ! D17 D(9,3,5,10) 58.2223 -DE/DX = 0. ! ! D18 D(9,3,5,11) -62.2181 -DE/DX = 0. ! ! D19 D(9,3,5,12) 178.6627 -DE/DX = 0. ! ! D20 D(2,4,6,13) -0.0029 -DE/DX = 0. ! ! D21 D(2,4,6,14) -120.4067 -DE/DX = 0. ! ! D22 D(2,4,6,15) 120.4013 -DE/DX = 0. ! ! D23 D(7,4,6,13) 179.9986 -DE/DX = 0. ! ! D24 D(7,4,6,14) 59.5947 -DE/DX = 0. ! ! D25 D(7,4,6,15) -59.5972 -DE/DX = 0. ! ! D26 D(2,4,7,16) 0.0015 -DE/DX = 0. ! ! D27 D(2,4,7,17) -120.0891 -DE/DX = 0. ! ! D28 D(2,4,7,18) 120.0921 -DE/DX = 0. ! ! D29 D(6,4,7,16) -179.9999 -DE/DX = 0. ! ! D30 D(6,4,7,17) 59.9096 -DE/DX = 0. ! ! 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1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 21 hours 6 minutes 16.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 98.