Entering Link 1 = C:\G03W\l1.exe PID= 3848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 07-Dec-2009 ****************************************** %chk=N6 Cyclic.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 Variables: B1 1.39483 B2 1.39516 B3 1.39471 B4 1.39543 B5 1.39483 A1 119.99846 A2 120.00863 A3 119.99416 A4 119.99399 D1 0.03235 D2 -0.05684 D3 0.03411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,6) 1.3951 estimate D2E/DX2 ! ! R3 R(2,3) 1.3952 estimate D2E/DX2 ! ! R4 R(3,4) 1.3947 estimate D2E/DX2 ! ! R5 R(4,5) 1.3954 estimate D2E/DX2 ! ! R6 R(5,6) 1.3948 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,3) 119.9985 estimate D2E/DX2 ! ! A3 A(2,3,4) 120.0086 estimate D2E/DX2 ! ! A4 A(3,4,5) 119.9942 estimate D2E/DX2 ! ! A5 A(4,5,6) 119.994 estimate D2E/DX2 ! ! A6 A(1,6,5) 120.0047 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0149 estimate D2E/DX2 ! ! D2 D(2,1,6,5) -0.0376 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 0.0323 estimate D2E/DX2 ! ! D4 D(2,3,4,5) -0.0568 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 0.0341 estimate D2E/DX2 ! ! D6 D(4,5,6,1) 0.0131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 28 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.394829 3 7 0 1.208263 0.000000 2.092377 4 7 0 2.416205 0.000682 1.395170 5 7 0 2.416236 0.000165 -0.000257 6 7 0 1.208225 -0.000314 -0.697569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.394829 0.000000 3 N 2.416183 1.395160 0.000000 4 N 2.790080 2.416205 1.394712 0.000000 5 N 2.416236 2.790065 2.416260 1.395427 0.000000 6 N 1.395138 2.416183 2.789946 2.416356 1.394825 6 6 N 0.000000 Stoichiometry N6 Framework group C1[X(N6)] Deg. of freedom 12 Full point group C1 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 7 0 -1.202862 -0.706514 0.000218 2 7 0 0.010231 -1.394957 0.000028 3 7 0 1.213253 -0.688410 -0.000280 4 7 0 1.203089 0.706265 0.000286 5 7 0 -0.010508 1.395030 -0.000040 6 7 0 -1.213202 0.688585 -0.000212 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1819610 6.1816316 3.0908983 Standard basis: 6-31G(d) (6D, 7F) There are 90 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7939736093 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy.