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/42443/Gau-64498.inp" -scrdir="/mnt/beegfs/tmpdir/42443/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 64499. 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 1-Apr-2019 ****************************************** %mem=100GB %nproc=24 Will use up to 24 processors via shared memory. ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.6 (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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.3 (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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 13 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1224000000D+07 0.4989789834D-05 0.1832000000D+06 0.3698296838D-04 0.4170000000D+05 0.1960517922D-03 0.1181000000D+05 0.8272681826D-03 0.3853000000D+04 0.3004108820D-02 0.1391000000D+04 0.9706455617D-02 0.5425000000D+03 0.2824380914D-01 0.2249000000D+03 0.7322863677D-01 0.9793000000D+02 0.1629390572D+00 0.4431000000D+02 0.2887372035D+00 0.2065000000D+02 0.3467552732D+00 0.9729000000D+01 0.2066791854D+00 0.4228000000D+01 0.3315925677D-01 Atom Na1 Shell 2 S 13 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1224000000D+07 -0.5366118218D-05 0.1832000000D+06 -0.1439415208D-04 0.4170000000D+05 -0.9662829328D-05 0.1181000000D+05 -0.1655732924D-04 0.1391000000D+04 -0.7292551603D-04 0.5425000000D+03 -0.4795108238D-03 0.2249000000D+03 -0.3298048790D-02 0.9793000000D+02 -0.1534124023D-01 0.4431000000D+02 -0.6410777353D-01 0.2065000000D+02 -0.1792575452D+00 0.9729000000D+01 -0.2305065422D+00 0.4228000000D+01 0.3199912075D+00 0.1969000000D+01 0.9103920850D+00 Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1391000000D+04 -0.2204696900D-04 0.5425000000D+03 -0.2707075993D-04 0.2249000000D+03 -0.2706451909D-03 0.4431000000D+02 -0.9666130616D-03 0.2065000000D+02 0.5145686757D-02 0.9729000000D+01 0.5159235638D-02 0.4228000000D+01 -0.1673104574D-01 0.1969000000D+01 -0.2281380308D+00 0.8890000000D+00 -0.7829181042D+00 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.3964000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.6993000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.3289000000D-01 0.1000000000D+01 Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 0.1612000000D-01 0.1000000000D+01 Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.4134000000D+03 0.9937104345D-03 0.9798000000D+02 0.8101356145D-02 0.3137000000D+02 0.3898528203D-01 0.1162000000D+02 0.1285049437D+00 0.4671000000D+01 0.2824304390D+00 0.1918000000D+01 0.4061281508D+00 0.7775000000D+00 0.3461775282D+00 Atom Na1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.3137000000D+02 -0.3400604548D-03 0.1162000000D+02 -0.5911439489D-02 0.4671000000D+01 -0.1934014623D-01 0.1918000000D+01 -0.4513084456D-01 0.7775000000D+00 -0.1221284066D+00 0.3013000000D+00 -0.8774511764D+00 Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 0.2275000000D+00 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 0.7527000000D-01 0.1000000000D+01 Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 0.3126000000D-01 0.1000000000D+01 Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 0.1342000000D-01 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 0.2734000000D+00 0.1000000000D+01 Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 0.1538000000D+00 0.1000000000D+01 Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 0.8650000000D-01 0.1000000000D+01 Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 0.4870000000D-01 0.1000000000D+01 Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 0.4000000000D+00 0.1000000000D+01 Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 0.1912000000D+00 0.1000000000D+01 Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000 0.1036000000D+00 0.1000000000D+01 Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000 0.4250000000D+00 0.1000000000D+01 Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000 0.1722000000D+00 0.1000000000D+01 Atom Na1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000 0.2000000000D+00 0.1000000000D+01 There are 31 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 6 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 21 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 5 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 95 basis functions, 195 primitive gaussians, 130 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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.4 (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= 95 RedAO= T EigKep= 2.32D-02 NBF= 21 8 8 8 5 15 15 15 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15 Leave Link 302 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 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= -161.636532509554 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) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (EU) (EU) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (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) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Mon Apr 1 14:10:22 2019, MaxMem= 13421772800 cpu: 18.6 (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=27016464. IVT= 74379 IEndB= 74379 NGot= 13421772800 MDV= 13419037789 LenX= 13419037789 LenY= 13419020448 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.844338628609 DIIS: error= 5.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.844338628609 IErMin= 1 ErrMin= 5.97D-02 ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.20D-03 MaxDP=3.33D-02 OVMax= 2.71D-02 Cycle 2 Pass 1 IDiag 1: E= -161.848084894982 Delta-E= -0.003746266374 Rises=F Damp=T DIIS: error= 4.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.848084894982 IErMin= 2 ErrMin= 4.40D-02 ErrMax= 4.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 4.56D-02 IDIUse=3 WtCom= 5.60D-01 WtEn= 4.40D-01 Coeff-Com: -0.247D+01 0.347D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.139D+01 0.239D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=4.49D-02 DE=-3.75D-03 OVMax= 2.34D-02 Cycle 3 Pass 1 IDiag 1: E= -161.858498588661 Delta-E= -0.010413693678 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.858498588661 IErMin= 3 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.911D+00-0.125D+01 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.892D+00-0.123D+01 0.134D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=1.62D-01 DE=-1.04D-02 OVMax= 3.05D-02 Cycle 4 Pass 1 IDiag 1: E= -161.858606506049 Delta-E= -0.000107917388 Rises=F Damp=F DIIS: error= 6.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.858606506049 IErMin= 4 ErrMin= 6.33D-04 ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 Coeff-Com: 0.195D+00-0.269D+00 0.243D+00 0.831D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D+00-0.267D+00 0.241D+00 0.832D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.38D-04 MaxDP=7.60D-02 DE=-1.08D-04 OVMax= 1.65D-02 Cycle 5 Pass 1 IDiag 1: E= -161.858638630247 Delta-E= -0.000032124198 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.858638630247 IErMin= 5 ErrMin= 8.76D-05 ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00 Coeff: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=5.94D-03 DE=-3.21D-05 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: E= -161.858638836329 Delta-E= -0.000000206083 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.858638836329 IErMin= 6 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01 Coeff: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=7.96D-04 DE=-2.06D-07 OVMax= 2.04D-04 Cycle 7 Pass 1 IDiag 1: E= -161.858638846279 Delta-E= -0.000000009949 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.858638846279 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01 Coeff-Com: 0.107D+01 Coeff: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01 Coeff: 0.107D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=8.44D-05 DE=-9.95D-09 OVMax= 1.68D-05 Cycle 8 Pass 1 IDiag 1: E= -161.858638846335 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.858638846335 IErMin= 8 ErrMin= 6.51D-08 ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02 Coeff-Com: -0.783D-01 0.108D+01 Coeff: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02 Coeff: -0.783D-01 0.108D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=4.01D-06 DE=-5.65D-11 OVMax= 6.78D-07 Cycle 9 Pass 1 IDiag 1: E= -161.858638846335 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.39D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.858638846335 IErMin= 9 ErrMin= 7.39D-09 ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 5.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03 Coeff-Com: 0.219D-01-0.256D+00 0.124D+01 Coeff: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03 Coeff: 0.219D-01-0.256D+00 0.124D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=5.36D-07 DE=-1.14D-13 OVMax= 8.95D-08 SCF Done: E(ROHF) = -161.858638846 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618590711756D+02 PE=-3.897341744004D+02 EE= 6.601646437853D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Apr 1 14:10:34 2019, MaxMem= 13421772800 cpu: 303.7 (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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 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= 143 IAlg= 4 N= 95 NDim= 95 NE2= 141281007 trying DSYEV. Largest valence mixing into a core orbital is 2.50D-04 Largest core mixing into a valence orbital is 6.78D-05 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 6 NBE= 5 NFC= 5 NFV= 0 NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90 *** There is no correlation energy for this system *** Singles contribution to E2= -0.2363409870D-11 Leave Link 801 at Mon Apr 1 14:10:41 2019, MaxMem= 13421772800 cpu: 149.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 13421195187 LASXX= 45667 LTotXX= 45667 LenRXX= 45667 LTotAB= 47915 MaxLAS= 766350 LenRXY= 766350 NonZer= 823320 LenScr= 1769472 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2581489 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = -0.2363409870D-11 EUMP2 = -0.16185863884634D+03 Leave Link 804 at Mon Apr 1 14:10:42 2019, MaxMem= 13421772800 cpu: 42.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=26869539. 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= 4560 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= 140317080746200 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 7995392 FType=2 FMxFil=10000 Number 0 0 0 5 7 15 Base 4628316 4587520 5898240 4128768 4915200 4129897 End 4653056 4604859 7995392 4129897 4915828 4174435 End1 4653056 4604859 7995392 4129897 4915828 4174435 Wr Pntr 4628316 4587520 5898240 4128768 4915200 4174435 Rd Pntr 4629445 4587520 5898240 4129897 4915828 4174435 Length 24740 17339 2097152 1129 628 44538 Number 16 25 30 110 201 203 Base 4915828 3997696 4194304 4063232 4128768 4915200 End 4963115 3997785 4194393 4063321 4174435 5681550 End1 4963115 4063232 4259840 4128768 4194304 5701632 Wr Pntr 4915828 3997696 4194393 4063232 4128768 4915200 Rd Pntr 4963115 3997785 4194393 4063232 4128768 4915200 Length 47287 89 89 89 45667 766350 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725143 983044 1048598 2621470 2822608 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 4247 4 22 30 4560 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2770752 2700656 3014751 2962800 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 18240 13680 95 13680 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145918 3080382 3351361 3416897 3477968 3543504 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145918 3080192 3342336 3407872 3473408 3538944 Length 190 190 9025 9025 4560 4560 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4390912 End 3740112 3215824 3805648 3871184 3941185 4390940 End1 3801088 3276800 3866624 3932160 3997696 4456448 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912 Rd Pntr 3735552 3211264 3805648 3871184 3932160 4390912 Length 4560 4560 4560 4560 9025 28 Number 547 548 549 551 552 559 Base 4521984 4653056 4718592 1376256 1245184 1900544 End 4522174 4670156 4726692 1376294 1245205 1900546 End1 4587520 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4521984 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4522164 4653056 4718592 1376256 1245184 1900544 Length 190 17100 8100 38 21 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4325376 End 1441793 1185754 3604575 3670111 2163792 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 95 95 1104 2 Number 571 577 579 580 581 582 Base 4623756 2097152 1310720 1769472 1835008 2031616 End 4628316 2097204 1310728 1771272 1836880 2031901 End1 4628316 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4623756 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4623756 2097152 1310720 1769472 1835008 2031616 Length 4560 52 8 1800 1872 285 Number 583 584 598 600 603 605 Base 1966080 2228224 786432 5832704 2490368 2555904 End 1966082 2228230 786434 5833774 2490369 2555905 End1 2031616 2293760 851968 5898240 2555904 2621440 Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904 Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904 Length 2 6 2 1070 1 1 Number 606 607 619 634 670 674 Base 3276800 4456448 2293760 4604859 1703936 1114112 End 3276990 4456628 2293957 4623756 1704485 1114153 End1 3342336 4521984 2359296 4623756 1769472 1179648 Wr Pntr 3276800 4456448 2293760 4604859 1703936 1114112 Rd Pntr 3276800 4456448 2293760 4623756 1703936 1114112 Length 190 180 197 18897 549 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2892609 4784308 2359355 1572870 4849682 4277890 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840 Length 9025 180 59 6 18 18050 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 5701632 End 327700 196808 262236 131272 954472 5701703 End1 393216 262144 327680 196608 983040 5767168 Wr Pntr 327680 196608 262144 131272 851968 5701632 Rd Pntr 327680 196608 262144 131272 851968 5701632 Length 20 200 92 200 102504 71 Number 2999 Base 5767168 End 5767257 End1 5832704 Wr Pntr 5767257 Rd Pntr 5767257 Length 89 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 93973 65536 65766 84853 89413 65956 End 131072 65566 65956 89413 93973 84853 End1 131072 65566 65956 89413 93973 84853 Wr Pntr 93973 65536 65766 84853 89413 65956 Rd Pntr 93973 65536 65766 84853 89413 65956 Length 37099 30 190 4560 4560 18897 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.