Entering Gaussian System, Link 0=g09 Input=Li.inp Output=Li.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13495.inp" -scrdir="/mnt/beegfs/tmpdir/42970/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13496. 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 4-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVQZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,7=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 Thu Apr 4 10:12:24 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Li 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= 7 AtmWgt= 7.0160045 NucSpn= 3 AtZEff= 0.0000000 NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 Leave Link 101 at Thu Apr 4 10:12:24 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 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Li(2) Framework group OH[O(Li)] 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 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Thu Apr 4 10:12:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 38 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6601000000D+04 0.1534963359D-03 0.9897000000D+03 0.1189919425D-02 0.2257000000D+03 0.6164086158D-02 0.6429000000D+02 0.2499566437D-01 0.2118000000D+02 0.8150865025D-01 0.7724000000D+01 0.2084700247D+00 0.3003000000D+01 0.3876405408D+00 0.1212000000D+01 0.4220990342D+00 Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6429000000D+02 -0.9040079530D-04 0.2118000000D+02 -0.1929584503D-02 0.7724000000D+01 -0.1208533263D-01 0.3003000000D+01 -0.6395278008D-01 0.1212000000D+01 -0.2564906978D+00 0.4930000000D+00 -0.7197275438D+00 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9515000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4791000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2220000000D-01 0.1000000000D+01 Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.6354410000D-02 0.1000000000D+01 Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.6250000000D+01 0.3647646386D-01 0.1370000000D+01 0.2079632160D+00 0.3672000000D+00 0.8516629861D+00 Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1192000000D+00 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.4474000000D-01 0.1000000000D+01 Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1795000000D-01 0.1000000000D+01 Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.7718920000D-02 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.1530000000D+00 0.1000000000D+01 Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.6800000000D-01 0.1000000000D+01 Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 0.3036068000D-01 0.1000000000D+01 Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 0.1292000000D+00 0.1000000000D+01 Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 0.5584945000D-01 0.1000000000D+01 Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 0.2380000000D+00 0.1000000000D+01 Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 0.1051422200D+00 0.1000000000D+01 There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 14 symmetry adapted cartesian basis functions of B1U symmetry. There are 14 symmetry adapted cartesian basis functions of B2U symmetry. There are 14 symmetry adapted cartesian basis functions of B3U symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 80 basis functions, 123 primitive gaussians, 105 cartesian basis functions 2 alpha electrons 1 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 Thu Apr 4 10:12:24 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= 80 RedAO= T EigKep= 2.09D-02 NBF= 20 8 8 8 3 11 11 11 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11 Leave Link 302 at Thu Apr 4 10:12:25 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 10:12:25 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 6.35D-03 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 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= -7.38815522398704 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Thu Apr 4 10:12:26 2019, MaxMem= 33554432 cpu: 0.6 (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=9850447. IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206 LenX= 32147206 LenY= 32135740 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.42912443251932 DIIS: error= 2.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.42912443251932 IErMin= 1 ErrMin= 2.48D-02 ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 5.78D-03 IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-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=1.06D-03 MaxDP=4.12D-02 OVMax= 1.83D-02 Cycle 2 Pass 1 IDiag 1: E= -7.42994614030635 Delta-E= -0.000821707787 Rises=F Damp=T DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.42994614030635 IErMin= 2 ErrMin= 1.90D-02 ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 5.78D-03 IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 Coeff-Com: -0.313D+01 0.413D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.254D+01 0.354D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=6.69D-02 DE=-8.22D-04 OVMax= 1.00D-01 Cycle 3 Pass 1 IDiag 1: E= -7.43157756493582 Delta-E= -0.001631424629 Rises=F Damp=F DIIS: error= 3.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.43157756493582 IErMin= 3 ErrMin= 3.93D-03 ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 Coeff-Com: -0.186D+01 0.242D+01 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+01 0.232D+01 0.461D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=5.75D-02 DE=-1.63D-03 OVMax= 6.53D-02 Cycle 4 Pass 1 IDiag 1: E= -7.43255848123034 Delta-E= -0.000980916295 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.43255848123034 IErMin= 4 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.114D+01 0.148D+01 0.824D-01 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.146D+01 0.812D-01 0.582D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=2.75D-02 DE=-9.81D-04 OVMax= 9.58D-03 Cycle 5 Pass 1 IDiag 1: E= -7.43262244098523 Delta-E= -0.000063959755 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.43262244098523 IErMin= 5 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.426D+00 0.558D+00-0.108D+00-0.541D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.422D+00 0.551D+00-0.106D+00-0.535D+00 0.151D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=8.78D-03 DE=-6.40D-05 OVMax= 1.57D-02 Cycle 6 Pass 1 IDiag 1: E= -7.43268662728866 Delta-E= -0.000064186303 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.43268662728866 IErMin= 6 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 9.99D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.308D-01 0.399D-01 0.340D-01-0.259D-01-0.613D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.307D-01 0.397D-01 0.338D-01-0.258D-01-0.610D+00 0.159D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=5.44D-03 DE=-6.42D-05 OVMax= 7.61D-03 Cycle 7 Pass 1 IDiag 1: E= -7.43269536900137 Delta-E= -0.000008741713 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.43269536900137 IErMin= 7 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00 Coeff-Com: 0.111D+01 Coeff: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00 Coeff: 0.111D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=3.51D-04 DE=-8.74D-06 OVMax= 6.47D-04 Cycle 8 Pass 1 IDiag 1: E= -7.43269541852439 Delta-E= -0.000000049523 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.43269541852439 IErMin= 8 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01 Coeff-Com: 0.127D+00 0.884D+00 Coeff: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01 Coeff: 0.127D+00 0.884D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.37D-05 DE=-4.95D-08 OVMax= 2.10D-05 Cycle 9 Pass 1 IDiag 1: E= -7.43269541861341 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.43269541861341 IErMin= 9 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03 Coeff-Com: -0.109D-01-0.154D+00 0.116D+01 Coeff: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03 Coeff: -0.109D-01-0.154D+00 0.116D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=3.74D-06 DE=-8.90D-11 OVMax= 6.41D-06 Cycle 10 Pass 1 IDiag 1: E= -7.43269541861860 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.98D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -7.43269541861860 IErMin=10 ErrMin= 1.98D-09 ErrMax= 1.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-17 BMatP= 7.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04 Coeff-Com: 0.753D-03 0.990D-02-0.186D-01 0.101D+01 Coeff: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04 Coeff: 0.753D-03 0.990D-02-0.186D-01 0.101D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.07D-10 MaxDP=7.42D-08 DE=-5.19D-12 OVMax= 5.75D-08 SCF Done: E(ROHF) = -7.43269541862 A.U. after 10 cycles NFock= 10 Conv=0.91D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.432726001765D+00 PE=-1.714634168601D+01 EE= 2.280920265631D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 10:12:33 2019, MaxMem= 33554432 cpu: 5.3 (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= 6.35D-03 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 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 Largest valence mixing into a core orbital is 6.89D-04 Largest core mixing into a valence orbital is 2.51D-04 Range of M.O.s used for correlation: 2 80 NBasis= 80 NAE= 2 NBE= 1 NFC= 1 NFV= 0 NROrb= 79 NOA= 1 NOB= 0 NVA= 78 NVB= 79 *** There is no correlation energy for this system *** Singles contribution to E2= -0.3190898203D-10 Leave Link 801 at Thu Apr 4 10:12:35 2019, MaxMem= 33554432 cpu: 1.6 (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= 33138745 LASXX= 30954 LTotXX= 30954 LenRXX= 30954 LTotAB= 32878 MaxLAS= 439635 LenRXY= 439635 NonZer= 472815 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1781309 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 = -0.3190898203D-10 EUMP2 = -0.74326954186505D+01 Leave Link 804 at Thu Apr 4 10:12:43 2019, MaxMem= 33554432 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=9776265. 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= 3240 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= 140326407416840 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 7208960 FType=2 FMxFil=10000 Number 0 0 0 5 7 15 Base 4521984 4541059 5570560 4128768 4915200 4129656 End 4524339 4587520 7208960 4129656 4915702 4159722 End1 4524339 4587520 7208960 4129656 4915702 4159722 Wr Pntr 4521984 4541059 5570560 4128768 4915200 4159722 Rd Pntr 4521984 4541059 5570560 4129656 4915702 4159722 Length 2355 46461 1638400 888 502 30066 Number 16 25 30 110 201 203 Base 4915702 3997696 4194304 4063232 4128768 4915200 End 4948078 3997774 4194382 4063310 4159722 5354835 End1 4948078 4063232 4259840 4128768 4194304 5373952 Wr Pntr 4915702 3997696 4194382 4063232 4128768 4915200 Rd Pntr 4948078 3997774 4194382 4063232 4128768 4915200 Length 32376 78 78 78 30954 439635 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725121 983044 1048598 2621470 2821288 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 4225 4 22 30 3240 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2765472 2696696 3014736 2958840 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 12960 9720 80 9720 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145888 3080352 3348736 3414272 3476648 3542184 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145888 3080192 3342336 3407872 3473408 3538944 Length 160 160 6400 6400 3240 3240 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4390912 End 3738792 3214504 3804328 3869864 3938560 4390940 End1 3801088 3276800 3866624 3932160 3997696 4456448 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912 Rd Pntr 3735552 3211264 3804328 3869864 3932160 4390912 Length 3240 3240 3240 3240 6400 28 Number 547 548 549 551 552 559 Base 4587520 4653056 4718592 1376256 1245184 1900544 End 4587680 4665696 4724833 1376294 1245205 1900546 End1 4653056 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587678 4653056 4718592 1376256 1245184 1900544 Length 160 12640 6241 38 21 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4325376 End 1441793 1185754 3604560 3670096 2163648 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 80 80 960 2 Number 571 577 579 580 581 582 Base 4537819 2097152 1310720 1769472 1835008 2031616 End 4541059 2097204 1310728 1770952 1836560 2031856 End1 4541059 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4537819 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4537819 2097152 1310720 1769472 1835008 2031616 Length 3240 52 8 1480 1552 240 Number 583 584 598 600 603 605 Base 1966080 2228224 786432 5505024 2490368 2555904 End 1966082 2228230 786434 5506094 2490369 2555905 End1 2031616 2293760 851968 5570560 2555904 2621440 Wr Pntr 1966080 2228224 786432 5505024 2490368 2555904 Rd Pntr 1966080 2228224 786432 5505024 2490368 2555904 Length 2 6 2 1070 1 1 Number 606 607 619 634 670 674 Base 3276800 4456448 2293760 4524339 1703936 1114112 End 3276960 4456606 2293957 4537819 1704348 1114153 End1 3342336 4521984 2359296 4537819 1769472 1179648 Wr Pntr 3276800 4456448 2293760 4524339 1703936 1114112 Rd Pntr 3276800 4456448 2293760 4537819 1703936 1114112 Length 160 158 197 13480 412 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2889984 4784286 2359355 1572870 4849682 4272640 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840 Length 6400 158 59 6 18 12800 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 5373952 End 327700 196808 262236 131272 954472 5374023 End1 393216 262144 327680 196608 983040 5439488 Wr Pntr 327680 196608 262144 131272 851968 5373952 Rd Pntr 327680 196608 262144 131272 851968 5373952 Length 20 200 92 200 102504 71 Number 2999 Base 5439488 End 5439566 End1 5505024 Wr Pntr 5439566 Rd Pntr 5439566 Length 78 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 85886 65536 65766 79406 82646 65926 End 131072 65566 65926 82646 85886 79406 End1 131072 65566 65926 82646 85886 79406 Wr Pntr 85886 65536 65766 79406 82646 65926 Rd Pntr 85886 65536 65766 79406 82646 65926 Length 45186 30 160 3240 3240 13480 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.