Entering Gaussian System, Link 0=g09 Input=Na.inp Output=Na.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10249.inp" -scrdir="/mnt/beegfs/tmpdir/42961/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10250. 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. 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 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: ES64L-G09RevD.01 24-Apr-2013 3-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 23:40:38 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 23 AtmWgt= 22.9897697 NucSpn= 3 AtZEff= 0.0000000 NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 Leave Link 101 at Wed Apr 3 23:40:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 69 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+06 0.1806633663D-04 0.6334000000D+05 0.1404653610D-03 0.1441000000D+05 0.7386234306D-03 0.4077000000D+04 0.3112606613D-02 0.1328000000D+04 0.1121093439D-01 0.4786000000D+03 0.3529193050D-01 0.1862000000D+03 0.9601527433D-01 0.7692000000D+02 0.2137976842D+00 0.3332000000D+02 0.3488089869D+00 0.1500000000D+02 0.3247361511D+00 0.6869000000D+01 0.1126787738D+00 0.2683000000D+01 0.6708051710D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1441000000D+05 0.1412362109D-05 0.1328000000D+04 -0.1329351083D-05 0.4786000000D+03 -0.2421566066D-03 0.1862000000D+03 -0.1498404072D-02 0.7692000000D+02 -0.9903755099D-02 0.3332000000D+02 -0.3757682336D-01 0.1500000000D+02 -0.1008063813D+00 0.6869000000D+01 -0.1978746630D-01 0.2683000000D+01 0.4137681560D+00 0.1109000000D+01 0.6841266772D+00 Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1328000000D+04 0.3268366361D-05 0.4786000000D+03 -0.8866438771D-05 0.7692000000D+02 -0.2997176206D-03 0.3332000000D+02 -0.5982616368D-03 0.1500000000D+02 -0.2569340336D-02 0.6869000000D+01 0.9374788683D-03 0.2683000000D+01 -0.1634511811D-02 0.1109000000D+01 -0.2472541237D-01 0.6015000000D-01 0.1007247249D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.7416600000D-02 0.1000000000D+01 Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 0.6575000000D+01 0.2192470596D+00 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 0.2521000000D+01 -0.5107454228D-02 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.7416600000D-02 0.1000000000D+01 Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.2413344000D-01 0.1000000000D+01 Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1397000000D+00 0.1000000000D+01 Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.7015854000D-01 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 123 primitive gaussians, 59 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 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 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 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. Leave Link 301 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/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. NBasis= 50 RedAO= T EigKep= 8.75D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Harris En= -161.634074843327 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Wed Apr 3 23:40:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2834187. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.846857863656 DIIS: error= 6.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.846857863656 IErMin= 1 ErrMin= 6.87D-02 ErrMax= 6.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.03D-03 MaxDP=5.95D-02 OVMax= 2.21D-02 Cycle 2 Pass 1 IDiag 1: E= -161.849626457718 Delta-E= -0.002768594062 Rises=F Damp=T DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.849626457718 IErMin= 2 ErrMin= 5.14D-02 ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 3.11D-02 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: -0.294D+01 0.394D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.143D+01 0.243D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=4.39D-02 DE=-2.77D-03 OVMax= 4.34D-02 Cycle 3 Pass 1 IDiag 1: E= -161.857788592106 Delta-E= -0.008162134388 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.857788592106 IErMin= 3 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: -0.158D+01 0.212D+01 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+01 0.206D+01 0.479D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.59D-04 MaxDP=3.20D-02 DE=-8.16D-03 OVMax= 1.61D-02 Cycle 4 Pass 1 IDiag 1: E= -161.857933353629 Delta-E= -0.000144761523 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.857933353629 IErMin= 4 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.39D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.404D+00 0.535D+00-0.869D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.398D+00 0.527D+00-0.856D+00 0.173D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.79D-04 MaxDP=3.12D-02 DE=-1.45D-04 OVMax= 1.47D-02 Cycle 5 Pass 1 IDiag 1: E= -161.857993436016 Delta-E= -0.000060082387 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.857993436016 IErMin= 5 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.454D-01 0.613D-01-0.427D-01-0.238D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.611D-01-0.425D-01-0.237D+00 0.126D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=1.06D-02 DE=-6.01D-05 OVMax= 4.90D-03 Cycle 6 Pass 1 IDiag 1: E= -161.857997990485 Delta-E= -0.000004554469 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.857997990485 IErMin= 6 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 9.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 Coeff: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=1.46D-03 DE=-4.55D-06 OVMax= 6.40D-04 Cycle 7 Pass 1 IDiag 1: E= -161.857998034599 Delta-E= -0.000000044115 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.857998034599 IErMin= 7 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 Coeff-Com: 0.110D+01 Coeff: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 Coeff: 0.110D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=2.85D-04 DE=-4.41D-08 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: E= -161.857998036518 Delta-E= -0.000000001919 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.857998036518 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 Coeff-Com: 0.667D-01 0.936D+00 Coeff: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 Coeff: 0.667D-01 0.936D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=3.63D-05 DE=-1.92D-09 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: E= -161.857998036562 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 8.26D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.857998036562 IErMin= 9 ErrMin= 8.26D-09 ErrMax= 8.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-16 BMatP= 9.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 Coeff-Com: -0.402D-02-0.451D-01 0.105D+01 Coeff: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 Coeff: -0.402D-02-0.451D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=2.09D-07 DE=-4.34D-11 OVMax= 9.36D-08 SCF Done: E(ROHF) = -161.857998037 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618565229865D+02 PE=-3.897304103939D+02 EE= 6.601588937084D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Apr 3 23:40:41 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 DSYEVD-2 returned Info= 101 IAlg= 4 N= 50 NDim= 50 NE2= 670683 trying DSYEV. Largest valence mixing into a core orbital is 2.42D-04 Largest core mixing into a valence orbital is 6.79D-05 Range of M.O.s used for correlation: 6 50 NBasis= 50 NAE= 6 NBE= 5 NFC= 5 NFV= 0 NROrb= 45 NOA= 1 NOB= 0 NVA= 44 NVB= 45 *** There is no correlation energy for this system *** Singles contribution to E2= -0.2304419798D-11 Leave Link 801 at Wed Apr 3 23:40:41 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33263300 LASXX= 5722 LTotXX= 5722 LenRXX= 5722 LTotAB= 6311 MaxLAS= 79650 LenRXY= 79650 NonZer= 86400 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 806268 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1000000000D+01 E2 = -0.2304419798D-11 EUMP2 = -0.16185799803656D+03 Leave Link 804 at Wed Apr 3 23:40:42 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** Illegal file or unit passed to FileIO. FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140292473347960 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 6225920 FType=2 FMxFil=10000 Number 0 0 0 5 7 15 Base 4411375 4390912 5242880 4915200 4128768 4915504 End 4456448 4404474 6225920 4915504 4128952 4920922 End1 4456448 4404474 6225920 4915504 4128952 4920922 Wr Pntr 4411375 4390912 5242880 4915200 4128768 4920922 Rd Pntr 4411698 4390912 5242880 4915504 4128952 4920922 Length 45073 13562 983040 304 184 5418 Number 16 25 30 110 201 203 Base 4128952 3997696 4980736 4063232 4915200 4128768 End 4135079 3997740 4980780 4063276 4920922 4208418 End1 4135079 4063232 5046272 4128768 4980736 4259840 Wr Pntr 4128952 3997696 4980780 4063232 4915200 4128768 Rd Pntr 4135079 3997740 4980780 4063232 4915200 4128768 Length 6127 44 44 44 5722 79650 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725076 983044 1048598 2621470 2819323 End1 524288 786432 1048576 1114112 2686976 2883584 Wr Pntr 458752 720896 983040 1048576 2621440 2818048 Rd Pntr 458752 720896 983040 1048576 2621470 2818048 Length 1000 4180 4 22 30 1275 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2757612 2690801 3014706 2952945 2424842 1638435 End1 2818048 2752512 3080192 3014656 2490368 1703936 Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 Length 5100 3825 50 3825 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145828 3080292 3344836 3410372 3474683 3540219 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145828 3080192 3342336 3407872 3473408 3538944 Length 100 100 2500 2500 1275 1275 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4456448 End 3736827 3212539 3802363 3867899 3934660 4456476 End1 3801088 3276800 3866624 3932160 3997696 4521984 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 Rd Pntr 3735552 3211264 3802363 3867899 3932160 4456448 Length 1275 1275 1275 1275 2500 28 Number 547 548 549 551 552 559 Base 4587520 4653056 4718592 1376256 1245184 1900544 End 4587620 4657556 4720617 1376294 1245205 1900546 End1 4653056 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587610 4653056 4718592 1376256 1245184 1900544 Length 100 4500 2025 38 21 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4325376 End 1441793 1185754 3604530 3670066 2163456 4325378 End1 1507328 1245184 3670016 3735552 2228224 4390912 Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376 Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376 Length 1 6106 50 50 768 2 Number 571 577 579 580 581 582 Base 4410100 2097152 1310720 1769472 1835008 2031616 End 4411375 2097204 1310728 1770344 1835952 2031766 End1 4411375 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4410100 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4410100 2097152 1310720 1769472 1835008 2031616 Length 1275 52 8 872 944 150 Number 583 584 598 600 603 605 Base 1966080 2228224 786432 5177344 2490368 2555904 End 1966082 2228230 786434 5178414 2490369 2555905 End1 2031616 2293760 851968 5242880 2555904 2621440 Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904 Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904 Length 2 6 2 1070 1 1 Number 606 607 619 634 670 674 Base 3276800 4521984 2293760 4404474 1703936 1114112 End 3276900 4522074 2293957 4410100 1704354 1114153 End1 3342336 4587520 2359296 4410100 1769472 1179648 Wr Pntr 3276800 4521984 2293760 4404474 1703936 1114112 Rd Pntr 3276800 4521984 2293760 4410100 1703936 1114112 Length 100 90 197 5626 418 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2886084 4784218 2359355 1572870 4849673 4264840 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849673 4259840 Length 2500 90 59 6 9 5000 Number 761 989 991 992 993 994 Base 1507328 524288 655360 589824 393216 65536 End 1507329 544288 661922 589833 393416 65566 End1 1572864 589824 720896 655360 458752 131072 Wr Pntr 1507328 524288 655360 589824 393216 65536 Rd Pntr 1507328 524288 655360 589824 393216 65536 Length 1 20000 6562 9 200 30 Number 995 996 997 998 999 1001 Base 327680 196608 262144 131072 851968 5046272 End 327700 196808 262236 131272 954472 5046343 End1 393216 262144 327680 196608 983040 5111808 Wr Pntr 327680 196608 262144 131272 851968 5046272 Rd Pntr 327680 196608 262144 131272 851968 5046272 Length 20 200 92 200 102504 71 Number 2999 Base 5111808 End 5111852 End1 5177344 Wr Pntr 5111852 Rd Pntr 5111852 Length 44 dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 131072 FType=2 FMxFil=10000 Number 0 508 522 536 538 634 Base 74042 65536 65766 71492 72767 65866 End 131072 65566 65866 72767 74042 71492 End1 131072 65566 65866 72767 74042 71492 Wr Pntr 74042 65536 65766 71492 72767 65866 Rd Pntr 74042 65536 65766 71492 72767 65866 Length 57030 30 100 1275 1275 5626 Number 998 Base 65566 End 65766 End1 65766 Wr Pntr 65566 Rd Pntr 65566 Length 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 defal = T LstWrd = 131072 FType=2 FMxFil=10000 Number 0 Base 65536 End 131072 End1 131072 Wr Pntr 65536 Rd Pntr 65536 Length 65536 Error termination in NtrErr: NtrErr Called from FileIO.