Entering Gaussian System, Link 0=g09 Input=tmp2.com Output=tmp2.log Initial command: /scratch/g09files/g09/l1.exe /scratch/jason/files/Gau-28190.inp -scrdir=/scratch/jason/files/ Entering Link 1 = /scratch/g09files/g09/l1.exe PID= 28191. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 21-Jan-2010 ****************************************** %chk=krb2-opt %nproc=1 Will use up to 1 processors via shared memory. %mem=1GB ---------------------------- #p ROHF/gen test pseudo=read ---------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jan 21 09:52:45 2010, MaxMem= 134217728 cpu: 0.0 (Enter /scratch/g09files/g09/l101.exe) ---- krb2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 k rb 1 r1 rb 1 r2 2 theta Variables: theta 78.6 r1 4.3 r2 4.6 NAtoms= 3 NQM= 3 NQMF= 0 NMic= 0 NMicF= 0 NTot= 3. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 39 85 85 AtmWgt= 38.9637079 84.9117000 84.9117000 NucSpn= 3 5 5 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 5.8500000 27.6000000 27.6000000 NMagM= 0.3914660 1.3530300 1.3530300 Leave Link 101 at Thu Jan 21 09:52:46 2010, MaxMem= 134217728 cpu: 0.1 (Enter /scratch/g09files/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 19 0 0.000000 0.000000 0.000000 2 37 0 0.000000 0.000000 4.300000 3 37 0 4.509247 0.000000 0.909224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 K 0.000000 2 Rb 4.300000 0.000000 3 Rb 4.600000 5.641868 0.000000 Stoichiometry KRb2(2) Framework group CS[SG(KRb2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 19 0 0.000000 2.741103 0.000000 2 37 0 2.814272 -0.510032 0.000000 3 37 0 -2.814272 -0.897561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3525438 0.3732900 0.2925491 Leave Link 202 at Thu Jan 21 09:52:46 2010, MaxMem= 134217728 cpu: 0.0 (Enter /scratch/g09files/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 8 1.00 Exponent= 1.5397618325D+05 Coefficients= 2.3662636107D-04 Exponent= 2.3082497672D+04 Coefficients= 1.8342929137D-03 Exponent= 5.2532344745D+03 Coefficients= 9.5310527769D-03 Exponent= 1.4869550133D+03 Coefficients= 3.8638406980D-02 Exponent= 4.8406333726D+02 Coefficients= 1.2480768502D-01 Exponent= 1.7356653980D+02 Coefficients= 2.9278861009D-01 Exponent= 6.7116381464D+01 Coefficients= 4.0633425860D-01 Exponent= 2.6339502054D+01 Coefficients= 2.0077215860D-01 S 4 1.00 Exponent= 1.7287693567D+02 Coefficients= -2.4200960936D-02 Exponent= 5.3058649063D+01 Coefficients= -1.1553095040D-01 Exponent= 7.9212753964D+00 Coefficients= 5.7455545175D-01 Exponent= 3.2108880472D+00 Coefficients= 5.7023185107D-01 S 2 1.00 Exponent= 4.5662070895D+00 Coefficients= -2.2615763466D-01 Exponent= 7.0209907282D-01 Coefficients= 7.5528392045D-01 S 1 1.00 Exponent= 2.8258942635D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.5805824617D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.5819213245D-02 Coefficients= 1.0000000000D+00 P 6 1.00 Exponent= 7.2818449873D+02 Coefficients= 2.6150689792D-03 Exponent= 1.7213265061D+02 Coefficients= 2.0673630835D-02 Exponent= 5.4829847075D+01 Coefficients= 9.3205603870D-02 Exponent= 2.0166266494D+01 Coefficients= 2.5436518210D-01 Exponent= 7.8610728806D+00 Coefficients= 3.9131132810D-01 Exponent= 3.1105213132D+00 Coefficients= 2.2481345943D-01 P 3 1.00 Exponent= 1.1757337492D+01 Coefficients= -2.5777289217D-02 Exponent= 1.5139617411D+00 Coefficients= 5.7359428604D-01 Exponent= 5.8328591795D-01 Coefficients= 1.0798320002D+00 P 1 1.00 Exponent= 2.1570478076D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 4.1737000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 9.3000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 5.4000000000D-02 Coefficients= 1.0000000000D+00 **** Centers: 2 3 S 2 1.00 Exponent= 7.4744618040D+00 Coefficients= 2.6997866363D-01 Exponent= 6.7296180594D+00 Coefficients= -4.2629251814D-01 S 1 1.00 Exponent= 2.7816640004D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 5.3452175148D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.2368793034D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.2410407052D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.4171047424D-02 Coefficients= 1.0000000000D+00 P 4 1.00 Exponent= 5.6720643194D+00 Coefficients= 4.8114224135D-02 Exponent= 3.3320183956D+00 Coefficients= -1.8485131426D-01 Exponent= 8.0150054910D-01 Coefficients= 4.2811864954D-01 Exponent= 3.6302220227D-01 Coefficients= 5.8673165411D-01 P 1 1.00 Exponent= 1.5733924392D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 4.0000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.6000000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.5907866956D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.2507438045D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.1909276840D-02 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 8.5245000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 19 No pseudopotential on this center. 2 37 9 F and up 2 3.8431140 -12.31690000 0.00000000 S - F 2 5.0365510 89.50019800 0.00000000 2 1.9708490 0.49376100 0.00000000 2 3.8431140 12.31690000 0.00000000 P - F 2 4.2583410 58.56897400 0.00000000 2 1.4707090 0.43179100 0.00000000 2 3.8431140 12.31690000 0.00000000 D - F 2 3.0231270 26.22489800 0.00000000 2 0.6503830 0.96283900 0.00000000 2 3.8431140 12.31690000 0.00000000 3 37 9 F and up 2 3.8431140 -12.31690000 0.00000000 S - F 2 5.0365510 89.50019800 0.00000000 2 1.9708490 0.49376100 0.00000000 2 3.8431140 12.31690000 0.00000000 P - F 2 4.2583410 58.56897400 0.00000000 2 1.4707090 0.43179100 0.00000000 2 3.8431140 12.31690000 0.00000000 D - F 2 3.0231270 26.22489800 0.00000000 2 0.6503830 0.96283900 0.00000000 2 3.8431140 12.31690000 0.00000000 ====================================================================================================== There are 77 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 113 basis functions, 180 primitive gaussians, 128 cartesian basis functions 19 alpha electrons 18 beta electrons nuclear repulsion energy 48.3129804344 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jan 21 09:52:46 2010, MaxMem= 134217728 cpu: 0.1 (Enter /scratch/g09files/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2345 LenC2= 840 LenP2D= 2048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 113 RedAO= T NBF= 77 36 NBsUse= 113 1.00D-06 NBFU= 77 36 Leave Link 302 at Thu Jan 21 09:52:46 2010, MaxMem= 134217728 cpu: 0.4 (Enter /scratch/g09files/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 21 09:52:46 2010, MaxMem= 134217728 cpu: 0.1 (Enter /scratch/g09files/g09/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.19D-02 ExpMax= 1.54D+05 ExpMxC= 5.25D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 37. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -651.481705585432 Initial guess orbital symmetries: Occupied (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') (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 2-A'. Leave Link 401 at Thu Jan 21 09:52:47 2010, MaxMem= 134217728 cpu: 0.5 (Enter /scratch/g09files/g09/l502.exe) Restricted open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=70178848. IEnd= 69035 IEndB= 69035 NGot= 134217728 MDV= 66012026 LenX= 66012026 LenY= 65995201 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -645.872556746645 DIIS: error= 6.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -645.872556746645 IErMin= 1 ErrMin= 6.00D-02 ErrMax= 6.00D-02 EMaxC= 1.00D-01 BMatC= 8.83D-01 BMatP= 8.83D-01 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.52D-02 MaxDP=5.68D-01 OVMax= 2.16D-01 Cycle 2 Pass 1 IDiag 1: E= -646.111698199235 Delta-E= -0.239141452591 Rises=F Damp=T DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -646.111698199235 IErMin= 2 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 4.50D-01 BMatP= 8.83D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: -0.246D+01 0.346D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.140D+01 0.240D+01 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.14D-02 MaxDP=3.49D-01 DE=-2.39D-01 OVMax= 3.51D-01 Cycle 3 Pass 1 IDiag 1: E= -646.745282213165 Delta-E= -0.633584013930 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -646.745282213165 IErMin= 3 ErrMin= 3.32D-03 ErrMax= 3.32D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 4.50D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: -0.218D+00 0.339D+00 0.880D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.327D+00 0.884D+00 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.14D-03 MaxDP=5.35D-02 DE=-6.34D-01 OVMax= 1.49D-01 Cycle 4 Pass 1 IDiag 1: E= -646.749709736369 Delta-E= -0.004427523203 Rises=F Damp=F DIIS: error= 7.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -646.749709736369 IErMin= 4 ErrMin= 7.02D-04 ErrMax= 7.02D-04 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03 Coeff-Com: -0.833D-02 0.127D-01 0.447D-01 0.951D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.827D-02 0.126D-01 0.444D-01 0.951D+00 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=7.66D-04 MaxDP=2.98D-02 DE=-4.43D-03 OVMax= 3.35D-02 Cycle 5 Pass 1 IDiag 1: E= -646.750236612149 Delta-E= -0.000526875780 Rises=F Damp=F DIIS: error= 3.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -646.750236612149 IErMin= 5 ErrMin= 3.05D-04 ErrMax= 3.05D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 Coeff-Com: -0.256D-01 0.335D-01-0.605D-01-0.216D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.334D-01-0.603D-01-0.216D-01 0.107D+01 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.32D-02 DE=-5.27D-04 OVMax= 3.12D-02 Cycle 6 Pass 1 IDiag 1: E= -646.750467080724 Delta-E= -0.000230468574 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -646.750467080724 IErMin= 6 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.205D-01 0.281D-01-0.111D-01-0.382D-01-0.128D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.281D-01-0.111D-01-0.381D-01-0.128D+00 0.117D+01 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=1.03D-02 DE=-2.30D-04 OVMax= 2.74D-02 Cycle 7 Pass 1 IDiag 1: E= -646.750680329969 Delta-E= -0.000213249245 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -646.750680329969 IErMin= 6 ErrMin= 2.32D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 5.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.186D-01 0.257D-01-0.715D-02-0.168D-01-0.178D+00 0.757D+00 Coeff-Com: 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.186D-01 0.256D-01-0.713D-02-0.167D-01-0.177D+00 0.756D+00 Coeff: 0.439D+00 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.78D-03 DE=-2.13D-04 OVMax= 1.31D-02 Cycle 8 Pass 1 IDiag 1: E= -646.750776120359 Delta-E= -0.000095790391 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -646.750776120359 IErMin= 6 ErrMin= 2.32D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.90D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.179D-01 0.245D-01-0.109D-01-0.140D-01-0.763D-01 0.713D+00 Coeff-Com: -0.197D+01 0.235D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.178D-01 0.245D-01-0.109D-01-0.139D-01-0.761D-01 0.711D+00 Coeff: -0.197D+01 0.235D+01 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=1.55D-02 DE=-9.58D-05 OVMax= 2.62D-02 Cycle 9 Pass 1 IDiag 1: E= -646.750967879887 Delta-E= -0.000191759528 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -646.750967879887 IErMin= 9 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 4.78D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Large coefficients: NSaved= 9 BigCof= 14.48 CofMax= 10.00 Det=-2.07D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 13.13 CofMax= 10.00 Det=-2.09D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 13.51 CofMax= 10.00 Det=-2.13D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 12.28 CofMax= 10.00 Det=-2.58D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 11.63 CofMax= 10.00 Det=-2.71D-09 Inversion failed. Reducing to 4 matrices. Coeff-Com: 0.743D+00-0.236D+01-0.203D+01 0.464D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.741D+00-0.235D+01-0.202D+01 0.463D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=8.20D-02 DE=-1.92D-04 OVMax= 1.17D-01 Cycle 10 Pass 1 IDiag 1: E= -646.751475158031 Delta-E= -0.000507278144 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 10 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -646.751475158031 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 4.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.156D+00-0.645D+00 0.394D+01-0.294D+01 0.801D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.155D+00-0.644D+00 0.394D+01-0.294D+01 0.801D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=5.70D-02 DE=-5.07D-04 OVMax= 9.33D-02 Cycle 11 Pass 1 IDiag 1: E= -646.751169090405 Delta-E= 0.000306067626 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 11 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -646.751475158031 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 2.67D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.955D-01-0.128D+00 0.124D+01-0.210D+01 0.879D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.955D-01-0.128D+00 0.124D+01-0.210D+01 0.879D+00 0.120D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=6.52D-02 DE= 3.06D-04 OVMax= 9.06D-02 Cycle 12 Pass 1 IDiag 1: E= -646.751492810164 Delta-E= -0.000323719759 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 12 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -646.751492810164 IErMin= 7 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.109D+01-0.105D+01-0.245D+00 0.125D+00 0.271D+00 Coeff-Com: 0.883D+00 Coeff: -0.665D-01 0.109D+01-0.105D+01-0.245D+00 0.125D+00 0.271D+00 Coeff: 0.883D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=1.84D-03 DE=-3.24D-04 OVMax= 3.20D-03 Cycle 13 Pass 1 IDiag 1: E= -646.751493323039 Delta-E= -0.000000512875 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 13 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -646.751493323039 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.101D+00 0.208D-01-0.162D+00 0.540D-01 0.171D-01 Coeff-Com: -0.838D-01 0.108D+01 Coeff: -0.268D-01 0.101D+00 0.208D-01-0.162D+00 0.540D-01 0.171D-01 Coeff: -0.838D-01 0.108D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=2.10D-03 DE=-5.13D-07 OVMax= 4.73D-03 Cycle 14 Pass 1 IDiag 1: E= -646.751494313930 Delta-E= -0.000000990891 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 14 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -646.751494313930 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.302D+00 0.568D+00-0.320D+00-0.939D-02 0.754D-01 Coeff-Com: -0.732D-01-0.617D+00 0.166D+01 Coeff: 0.192D-01-0.302D+00 0.568D+00-0.320D+00-0.939D-02 0.754D-01 Coeff: -0.732D-01-0.617D+00 0.166D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=3.55D-03 DE=-9.91D-07 OVMax= 4.61D-03 Cycle 15 Pass 1 IDiag 1: E= -646.751493633152 Delta-E= 0.000000680777 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 15 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -646.751494313930 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01 0.515D-01 0.117D+00-0.237D+00 0.462D-01-0.331D-01 Coeff-Com: 0.245D+00-0.745D+00-0.217D+00 0.176D+01 Coeff: 0.138D-01 0.515D-01 0.117D+00-0.237D+00 0.462D-01-0.331D-01 Coeff: 0.245D+00-0.745D+00-0.217D+00 0.176D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=2.15D-03 DE= 6.81D-07 OVMax= 4.41D-03 Cycle 16 Pass 1 IDiag 1: E= -646.751494700439 Delta-E= -0.000001067287 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 16 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -646.751494700439 IErMin=11 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.406D-01 0.602D-01-0.134D+00 0.402D-01 0.104D-01 Coeff-Com: 0.757D-01-0.125D+00-0.245D+00-0.116D+00 0.140D+01 Coeff: -0.109D-01 0.406D-01 0.602D-01-0.134D+00 0.402D-01 0.104D-01 Coeff: 0.757D-01-0.125D+00-0.245D+00-0.116D+00 0.140D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.64D-03 DE=-1.07D-06 OVMax= 2.73D-03 Cycle 17 Pass 1 IDiag 1: E= -646.751495015668 Delta-E= -0.000000315229 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 17 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -646.751495015668 IErMin=12 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02-0.154D-01 0.494D-01-0.300D-01 0.141D-02 0.295D-02 Coeff-Com: -0.781D-02 0.385D-01 0.495D-01-0.329D+00 0.385D+00 0.860D+00 Coeff: -0.485D-02-0.154D-01 0.494D-01-0.300D-01 0.141D-02 0.295D-02 Coeff: -0.781D-02 0.385D-01 0.495D-01-0.329D+00 0.385D+00 0.860D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=1.68D-04 DE=-3.15D-07 OVMax= 3.09D-04 Cycle 18 Pass 1 IDiag 1: E= -646.751495024677 Delta-E= -0.000000009009 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 18 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -646.751495024677 IErMin=13 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02 0.619D-03 0.114D-01-0.164D-01 0.164D-03-0.231D-03 Coeff-Com: -0.770D-03 0.191D-01 0.363D-01 0.319D-02-0.184D+00-0.353D+00 Coeff-Com: 0.148D+01 Coeff: 0.258D-02 0.619D-03 0.114D-01-0.164D-01 0.164D-03-0.231D-03 Coeff: -0.770D-03 0.191D-01 0.363D-01 0.319D-02-0.184D+00-0.353D+00 Coeff: 0.148D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.69D-04 DE=-9.01D-09 OVMax= 1.02D-04 Cycle 19 Pass 1 IDiag 1: E= -646.751495028342 Delta-E= -0.000000003665 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 19 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -646.751495028342 IErMin=14 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03 0.227D-02 0.709D-02-0.133D-01 0.313D-02 0.139D-03 Coeff-Com: 0.428D-02-0.271D-01 0.364D-01 0.161D-01-0.596D-01-0.116D+00 Coeff-Com: 0.594D-01 0.109D+01 Coeff: 0.160D-03 0.227D-02 0.709D-02-0.133D-01 0.313D-02 0.139D-03 Coeff: 0.428D-02-0.271D-01 0.364D-01 0.161D-01-0.596D-01-0.116D+00 Coeff: 0.594D-01 0.109D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.58D-04 DE=-3.67D-09 OVMax= 3.06D-04 Cycle 20 Pass 1 IDiag 1: E= -646.751495035527 Delta-E= -0.000000007185 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 20 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -646.751495035527 IErMin=15 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 6.82D-12 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-03 0.244D-03 0.258D-02-0.298D-02 0.853D-03-0.805D-04 Coeff-Com: 0.595D-03-0.759D-02-0.865D-04 0.758D-02 0.694D-02 0.346D-02 Coeff-Com: -0.763D-01-0.130D+00 0.120D+01 Coeff: -0.358D-03 0.244D-03 0.258D-02-0.298D-02 0.853D-03-0.805D-04 Coeff: 0.595D-03-0.759D-02-0.865D-04 0.758D-02 0.694D-02 0.346D-02 Coeff: -0.763D-01-0.130D+00 0.120D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=4.80D-05 DE=-7.18D-09 OVMax= 5.87D-05 Cycle 21 Pass 1 IDiag 1: E= -646.751495035809 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 9.18D-08 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -646.751495035809 IErMin=16 ErrMin= 9.18D-08 ErrMax= 9.18D-08 EMaxC= 1.00D-01 BMatC= 6.09D-13 BMatP= 6.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-04 0.506D-03 0.807D-04-0.696D-03 0.270D-03 0.732D-04 Coeff-Com: -0.101D-03 0.106D-02-0.311D-02 0.116D-03 0.782D-02 0.156D-02 Coeff-Com: -0.642D-03-0.121D+00 0.127D+00 0.987D+00 Coeff: -0.811D-04 0.506D-03 0.807D-04-0.696D-03 0.270D-03 0.732D-04 Coeff: -0.101D-03 0.106D-02-0.311D-02 0.116D-03 0.782D-02 0.156D-02 Coeff: -0.642D-03-0.121D+00 0.127D+00 0.987D+00 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.00D-05 DE=-2.82D-10 OVMax= 1.17D-05 Cycle 22 Pass 1 IDiag 1: E= -646.751495035829 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 22 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -646.751495035829 IErMin=17 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 6.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.783D-04 0.306D-03-0.298D-03 0.377D-04-0.578D-05 Coeff-Com: -0.126D-03 0.801D-03 0.367D-03-0.135D-02 0.526D-03-0.289D-03 Coeff-Com: 0.690D-02 0.103D-01-0.152D+00 0.451D-01 0.109D+01 Coeff: 0.172D-04-0.783D-04 0.306D-03-0.298D-03 0.377D-04-0.578D-05 Coeff: -0.126D-03 0.801D-03 0.367D-03-0.135D-02 0.526D-03-0.289D-03 Coeff: 0.690D-02 0.103D-01-0.152D+00 0.451D-01 0.109D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=5.37D-06 DE=-1.94D-11 OVMax= 5.77D-06 Cycle 23 Pass 1 IDiag 1: E= -646.751495035832 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 23 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -646.751495035832 IErMin=18 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 9.58D-15 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.87D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.94D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.900D-05 0.631D-05-0.355D-05 0.485D-04-0.248D-03 0.340D-03 Coeff-Com: -0.575D-04-0.681D-03 0.691D-03-0.209D-02 0.795D-02 0.432D-02 Coeff-Com: -0.886D-01-0.944D-01 0.117D+01 Coeff: -0.900D-05 0.631D-05-0.355D-05 0.485D-04-0.248D-03 0.340D-03 Coeff: -0.575D-04-0.681D-03 0.691D-03-0.209D-02 0.795D-02 0.432D-02 Coeff: -0.886D-01-0.944D-01 0.117D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=2.86D-06 DE=-3.64D-12 OVMax= 3.54D-06 Cycle 24 Pass 1 IDiag 1: E= -646.751495035832 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 24 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -646.751495035832 IErMin=16 ErrMin= 2.42D-09 ErrMax= 2.42D-09 EMaxC= 1.00D-01 BMatC= 4.60D-16 BMatP= 9.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.09D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.590D-06 0.378D-05 0.190D-04-0.108D-03-0.651D-05 0.234D-03 Coeff-Com: -0.178D-03-0.240D-03 0.910D-04 0.350D-03 0.121D-01-0.476D-02 Coeff-Com: -0.861D-01 0.110D-01 0.107D+01 Coeff: -0.590D-06 0.378D-05 0.190D-04-0.108D-03-0.651D-05 0.234D-03 Coeff: -0.178D-03-0.240D-03 0.910D-04 0.350D-03 0.121D-01-0.476D-02 Coeff: -0.861D-01 0.110D-01 0.107D+01 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=6.38D-07 DE=-1.14D-13 OVMax= 8.92D-07 SCF Done: E(ROHF) = -646.751495036 A.U. after 24 cycles Convg = 0.9382D-08 -V/T = 2.0527 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 6.143448310954D+02 PE=-1.613866642341D+03 EE= 3.044573357753D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Jan 21 09:52:54 2010, MaxMem= 134217728 cpu: 7.3 (Enter /scratch/g09files/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') (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 is 2-A'. Alpha occ. eigenvalues -- -133.52777 -14.48515 -11.51442 -11.51440 -11.51436 Alpha occ. eigenvalues -- -1.74516 -1.57202 -1.56658 -0.95123 -0.95121 Alpha occ. eigenvalues -- -0.95087 -0.80411 -0.80404 -0.80353 -0.79899 Alpha occ. eigenvalues -- -0.79888 -0.79831 -0.13867 -0.03132 Alpha virt. eigenvalues -- -0.00358 0.01475 0.01816 0.02183 0.02443 Alpha virt. eigenvalues -- 0.02642 0.03102 0.03203 0.03539 0.04112 Alpha virt. eigenvalues -- 0.04438 0.04480 0.04572 0.04961 0.05321 Alpha virt. eigenvalues -- 0.05935 0.05955 0.08007 0.09194 0.09350 Alpha virt. eigenvalues -- 0.09667 0.10054 0.10715 0.11735 0.12213 Alpha virt. eigenvalues -- 0.12558 0.12574 0.12721 0.12946 0.13182 Alpha virt. eigenvalues -- 0.13237 0.14015 0.14203 0.14780 0.15564 Alpha virt. eigenvalues -- 0.15814 0.17035 0.17128 0.18771 0.19971 Alpha virt. eigenvalues -- 0.20258 0.21389 0.26818 0.28879 0.41110 Alpha virt. eigenvalues -- 0.41330 0.41463 0.42210 0.42521 0.48460 Alpha virt. eigenvalues -- 0.48571 0.48990 0.49254 0.49276 0.49851 Alpha virt. eigenvalues -- 0.49891 0.50590 0.50804 0.51503 0.71679 Alpha virt. eigenvalues -- 0.73223 0.74197 0.74831 0.74864 0.75474 Alpha virt. eigenvalues -- 0.84637 0.89093 0.91656 0.93217 1.01332 Alpha virt. eigenvalues -- 1.28365 1.41657 1.41702 1.41801 1.42957 Alpha virt. eigenvalues -- 1.43618 2.22429 2.22431 2.22487 2.22506 Alpha virt. eigenvalues -- 2.22566 2.22576 2.22797 2.22904 2.22908 Alpha virt. eigenvalues -- 2.22960 2.22983 2.22989 2.23040 2.23184 Alpha virt. eigenvalues -- 13.17130 13.22102 39.45052 39.46800 Condensed to atoms (all electrons): 1 2 3 1 K 18.449683 0.348087 0.027581 2 Rb 0.348087 8.781779 -0.010586 3 Rb 0.027581 -0.010586 9.038374 Mulliken atomic charges: 1 1 K 0.174649 2 Rb -0.119280 3 Rb -0.055369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 K 0.174649 2 Rb -0.119280 3 Rb -0.055369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 K 0.032060 0.039975 -0.031978 2 Rb 0.039975 0.127371 -0.081040 3 Rb -0.031978 -0.081040 0.986656 Mulliken atomic spin densities: 1 1 K 0.040057 2 Rb 0.086306 3 Rb 0.873638 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 1214.3249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9824 Y= -0.1391 Z= 0.0000 Tot= 2.9856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9754 YY= -57.9904 ZZ= -76.8144 XY= -11.4564 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7153 YY= 14.2696 ZZ= -4.5543 XY= -11.4564 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.0349 YYY= -13.9792 ZZZ= 0.0000 XYY= 0.8344 XXY= -50.8776 XXZ= 0.0000 XZZ= 9.4924 YZZ= -25.8776 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3297.0809 YYYY= -1156.9324 ZZZZ= -450.5364 XXXY= -273.8276 XXXZ= 0.0000 YYYX= -236.3568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -777.8934 XXZZ= -606.3219 YYZZ= -296.4847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -70.2092 N-N= 4.831298043444D+01 E-N=-2.418481291372D+03 KE= 9.214536640825D+02 Symmetry A' KE= 8.215517560452D+02 Symmetry A" KE= 9.990190803728D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 K(39) 0.00180 0.37602 0.13417 0.12543 2 Rb(85) 0.00000 0.00069 0.00024 0.00023 3 Rb(85) 0.00001 0.00492 0.00176 0.00164 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.029320 -0.013100 -0.016220 2 Atom 0.000504 -0.000012 -0.000493 3 Atom 0.000222 0.000244 -0.000465 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010638 0.000000 0.000000 2 Atom 0.000039 0.000000 0.000000 3 Atom -0.000340 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 -0.404 -0.144 -0.135 0.0000 0.0000 1.0000 1 K(39) Bbb -0.0156 -0.389 -0.139 -0.130 -0.2304 0.9731 0.0000 Bcc 0.0318 0.794 0.283 0.265 0.9731 0.2304 0.0000 Baa -0.0005 -0.025 -0.009 -0.008 0.0000 0.0000 1.0000 2 Rb(85) Bbb 0.0000 -0.001 0.000 0.000 -0.0758 0.9971 0.0000 Bcc 0.0005 0.026 0.009 0.009 0.9971 0.0758 0.0000 Baa -0.0005 -0.024 -0.009 -0.008 0.0000 0.0000 1.0000 3 Rb(85) Bbb -0.0001 -0.006 -0.002 -0.002 0.7184 0.6956 0.0000 Bcc 0.0006 0.030 0.011 0.010 -0.6956 0.7184 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 21 09:52:55 2010, MaxMem= 134217728 cpu: 0.4 (Enter /scratch/g09files/g09/l9999.exe) Test job not archived. 1\1\GINC-FERMI\SP\ROHF\Gen\K1Rb2(2)\BYRD\21-Jan-2010\0\\#p ROHF/gen te st pseudo=read\\krb2\\0,2\K\Rb,1,4.3\Rb,1,4.6,2,78.6\\Version=EM64L-G0 9RevA.02\State=2-A'\HF=-646.751495\RMSD=9.382e-09\Dipole=-0.851325,0., 0.8093316\Quadrupole=-8.014409,-3.3860119,11.4004209,0.,7.6034398,0.\P G=CS [SG(K1Rb2)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 09:52:55 2010.