Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\checkpoint_83960.chk Default route: MaxDisk=10GB ----------------------------------------------------- # rob3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- B6H6 energy ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 3 H -1.14093 -0.57503 0.7635 H 2.30929 -0.61135 1.01426 H 2.29524 2.77975 1.69884 H -1.15499 2.81607 1.44806 B 0.48744 0.85988 2.43052 B 1.43885 1.94363 1.46569 B -0.29158 1.96186 1.33996 B 1.44589 0.24286 1.12238 B -0.28454 0.26109 0.99662 B 0.66686 1.34484 0.03181 H 0.75604 1.58582 -1.16017 H 0.39826 0.6189 3.6225 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.140934 -0.575033 0.763504 2 1 0 2.309294 -0.611354 1.014262 3 1 0 2.295239 2.779747 1.698837 4 1 0 -1.154992 2.816074 1.448058 5 5 0 0.487441 0.859879 2.430521 6 5 0 1.438847 1.943634 1.465693 7 5 0 -0.291583 1.961857 1.339959 8 5 0 1.445887 0.242863 1.122383 9 5 0 -0.284544 0.261090 0.996624 10 5 0 0.666860 1.344836 0.031807 11 1 0 0.756040 1.585824 -1.160171 12 1 0 0.398264 0.618897 3.622501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.459519 0.000000 3 H 4.892512 3.459538 0.000000 4 H 3.459540 4.892516 3.459523 0.000000 5 B 2.736699 2.736689 2.736674 2.736698 0.000000 6 B 3.673148 2.736682 1.219364 2.736688 1.735105 7 B 2.736697 3.673153 2.736673 1.219363 1.735096 8 B 2.736675 1.219363 2.736691 3.673153 1.735095 9 B 1.219364 2.736688 3.673148 2.736680 1.735100 10 B 2.736676 2.736692 2.736708 2.736686 2.453814 11 H 3.459529 3.459530 3.459554 3.459540 3.673175 12 H 3.459546 3.459546 3.459518 3.459537 1.219361 6 7 8 9 10 6 B 0.000000 7 B 1.735087 0.000000 8 B 1.735089 2.453790 0.000000 9 B 2.453784 1.735091 1.735090 0.000000 10 B 1.735093 1.735105 1.735104 1.735093 0.000000 11 H 2.736679 2.736707 2.736693 2.736695 1.219361 12 H 2.736706 2.736682 2.736696 2.736692 3.673175 11 12 11 H 0.000000 12 H 4.892536 0.000000 Stoichiometry B6H6(2-,3) Framework group C1[X(B6H6)] Deg. of freedom 30 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 1 0 0.376632 -1.044076 -2.179959 2 1 0 0.285395 -2.171632 1.089378 3 1 0 -0.376645 1.044070 2.179960 4 1 0 -0.285385 2.171633 -1.089379 5 5 0 -1.203800 -0.211675 -0.106589 6 5 0 -0.188874 0.523639 1.093340 7 5 0 -0.143146 1.089160 -0.546361 8 5 0 0.143133 -1.089160 0.546363 9 5 0 0.188887 -0.523635 -1.093340 10 5 0 1.203800 0.211672 0.106586 11 1 0 2.400196 0.422037 0.212538 12 1 0 -2.400196 -0.422036 -0.212536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5897473 5.5897017 5.5896872 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 20 alpha electrons 18 beta electrons nuclear repulsion energy 150.3746195666 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=53722130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 4 forward-backward iterations Rare condition: small coef for last iteration: -0.444D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 20 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.645D-05 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.225D-15 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.339D-15 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 6 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.113D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.297D-06 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.171D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.355D-15 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.112D-15 >>>>>>>>>> Convergence criterion not met. SCF Done: E(ROB3LYP) = -152.421169671 A.U. after 129 cycles NFock=128 Conv=0.13D-02 -V/T= 2.0062 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe at Thu Nov 21 14:20:54 2013. Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1