Entering Gaussian System, Link 0=g09 Input=N.inp Output=N.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44331.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44332. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 29 14:05:11 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 N 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= 14 AtmWgt= 14.0030740 NucSpn= 2 AtZEff= 0.0000000 NQMom= 2.0440000 NMagM= 0.4037610 AtZNuc= 7.0000000 Leave Link 101 at Fri Mar 29 14:05:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry N(4) Framework group OH[O(N)] 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 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Mar 29 14:05:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4584000000D+05 0.1534988599D-03 0.6868000000D+04 0.1179826628D-02 0.1563000000D+04 0.6207746267D-02 0.4424000000D+03 0.2538092332D-01 0.1443000000D+03 0.8650277680D-01 0.5218000000D+02 0.2266189482D+00 0.2034000000D+02 0.4355021992D+00 0.8381000000D+01 0.3465592023D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6868000000D+04 -0.1039792478D-04 0.4424000000D+03 -0.4736517491D-03 0.1443000000D+03 -0.2102474955D-02 0.5218000000D+02 -0.2306147530D-01 0.2034000000D+02 -0.9676852612D-01 0.8381000000D+01 -0.4376637933D+00 0.3529000000D+01 -0.5056218861D+00 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1054000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4118000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1552000000D+00 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.4933000000D+02 0.3112609737D-01 0.1137000000D+02 0.2135566435D+00 0.3435000000D+01 0.8383625589D+00 Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1182000000D+01 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.4173000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1428000000D+00 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2837000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.9680000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.3350000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.2027000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.6850000000D+00 0.1000000000D+01 Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.1427000000D+01 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions 5 alpha electrons 2 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 Fri Mar 29 14:05:12 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= 55 RedAO= T EigKep= 7.37D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Fri Mar 29 14:05:12 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 14:05:13 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -54.1544123068973 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (A2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Fri Mar 29 14:05:14 2019, MaxMem= 33554432 cpu: 0.3 (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=5758472. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.3751762404452 DIIS: error= 7.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.3751762404452 IErMin= 1 ErrMin= 7.87D-02 ErrMax= 7.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.589 Goal= None Shift= 0.000 GapD= 0.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.58D-03 MaxDP=7.66D-02 OVMax= 1.11D-01 Cycle 2 Pass 1 IDiag 1: E= -54.3958189834570 Delta-E= -0.020642743012 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.3958189834570 IErMin= 2 ErrMin= 2.01D-02 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-03 BMatP= 1.03D-01 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: 0.898D-01 0.910D+00 Coeff-En: 0.753D-01 0.925D+00 Coeff: 0.869D-01 0.913D+00 Gap= 0.558 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=2.89D-02 DE=-2.06D-02 OVMax= 5.08D-02 Cycle 3 Pass 1 IDiag 1: E= -54.3993911927949 Delta-E= -0.003572209338 Rises=F Damp=F DIIS: error= 7.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -54.3993911927949 IErMin= 3 ErrMin= 7.84D-03 ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.34D-03 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02 Coeff-Com: -0.209D-01 0.276D+00 0.745D+00 Coeff-En: 0.000D+00 0.192D+00 0.808D+00 Coeff: -0.193D-01 0.269D+00 0.750D+00 Gap= 0.570 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=9.76D-03 DE=-3.57D-03 OVMax= 1.55D-02 Cycle 4 Pass 1 IDiag 1: E= -54.4001755857751 Delta-E= -0.000784392980 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.4001755857751 IErMin= 4 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.108D-02-0.208D-01-0.326D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D-02-0.207D-01-0.325D-01 0.105D+01 Gap= 0.569 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=1.53D-04 DE=-7.84D-04 OVMax= 2.80D-04 Cycle 5 Pass 1 IDiag 1: E= -54.4001758822090 Delta-E= -0.000000296434 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.4001758822090 IErMin= 5 ErrMin= 3.76D-06 ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 Coeff: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 Gap= 0.569 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=1.14D-05 DE=-2.96D-07 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: E= -54.4001758826299 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.4001758826299 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 Coeff: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 Gap= 0.569 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=3.01D-06 DE=-4.21D-10 OVMax= 2.23D-06 Cycle 7 Pass 1 IDiag 1: E= -54.4001758826449 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.4001758826449 IErMin= 7 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-14 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 Coeff-Com: 0.109D+01 Coeff: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 Coeff: 0.109D+01 Gap= 0.569 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=6.02D-08 DE=-1.50D-11 OVMax= 9.96D-08 SCF Done: E(ROHF) = -54.4001758826 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 5.440013338180D+01 PE=-1.283508916298D+02 EE= 1.955058236537D+01 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Fri Mar 29 14:05:16 2019, MaxMem= 33554432 cpu: 1.6 (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 = 1.5000 = 3.7500 S= 1.5000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 5 NBE= 2 NFC= 0 NFV= 0 NROrb= 55 NOA= 5 NOB= 2 NVA= 50 NVB= 53 Singles contribution to E2= -0.2243092351D-02 Leave Link 801 at Fri Mar 29 14:05:17 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33218426 LASXX= 49149 LTotXX= 49149 LenRXX= 49149 LTotAB= 53326 MaxLAS= 683375 LenRXY= 683375 NonZer= 752675 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2305388 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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. ModeAB= 2 MOrb= 2 LenV= 33218426 LASXX= 20664 LTotXX= 20664 LenRXX= 273350 LTotAB= 18498 MaxLAS= 273350 LenRXY= 18498 NonZer= 301070 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1078280 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.7410728367D-02 E2= -0.3438335676D-01 alpha-beta T2 = 0.1911723855D-01 E2= -0.9728638455D-01 beta-beta T2 = 0.2714155738D-04 E2= -0.6708428312D-03 ANorm= 0.1013911267D+01 E2 = -0.1345836765D+00 EUMP2 = -0.54534759559134D+02 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.54400175883D+02 E(PMP2)= -0.54534759559D+02 Leave Link 804 at Fri Mar 29 14:05:22 2019, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=5706150. 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. MP4(R+Q)= 0.16627296D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2555302D-02 conv= 1.00D-05. RLE energy= -0.1323663504 E3= -0.14410349D-01 EROMP3= -0.54549169908D+02 E4(SDQ)= -0.97584053D-03 ROMP4(SDQ)= -0.54550145748D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13232768 E(Corr)= -54.532503558 NORM(A)= 0.10131908D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 8.6090912D-02 conv= 1.00D-05. RLE energy= -0.1346824640 DE(Corr)= -0.14645006 E(CORR)= -54.546625946 Delta=-1.41D-02 NORM(A)= 0.10138909D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 7.5348833D-02 conv= 1.00D-05. RLE energy= -0.1455941924 DE(Corr)= -0.14686742 E(CORR)= -54.547043304 Delta=-4.17D-04 NORM(A)= 0.10178193D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 2.2404181D-02 conv= 1.00D-05. RLE energy= -0.1504232060 DE(Corr)= -0.14898129 E(CORR)= -54.549157176 Delta=-2.11D-03 NORM(A)= 0.10199032D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 2.9033755D-03 conv= 1.00D-05. RLE energy= -0.1506679724 DE(Corr)= -0.14996674 E(CORR)= -54.550142622 Delta=-9.85D-04 NORM(A)= 0.10200133D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 3.9700692D-03 conv= 1.00D-05. RLE energy= -0.1498590342 DE(Corr)= -0.15001645 E(CORR)= -54.550192329 Delta=-4.97D-05 NORM(A)= 0.10196642D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 6.5759481D-05 conv= 1.00D-05. RLE energy= -0.1498638866 DE(Corr)= -0.14986206 E(CORR)= -54.550037944 Delta= 1.54D-04 NORM(A)= 0.10196665D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 1.5378311D-05 conv= 1.00D-05. RLE energy= -0.1498627839 DE(Corr)= -0.14986292 E(CORR)= -54.550038798 Delta=-8.55D-07 NORM(A)= 0.10196662D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 3.9580476D-06 conv= 1.00D-05. RLE energy= -0.1498627771 DE(Corr)= -0.14986276 E(CORR)= -54.550038644 Delta= 1.55D-07 NORM(A)= 0.10196663D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 32 NAB= 10 NAA= 10 NBB= 1. Norm of the A-vectors is 5.5454096D-07 conv= 1.00D-05. RLE energy= -0.1498627638 DE(Corr)= -0.14986276 E(CORR)= -54.550038646 Delta=-2.18D-09 NORM(A)= 0.10196663D+01 CI/CC converged in 10 iterations to DelEn=-2.18D-09 Conv= 1.00D-07 ErrA1= 5.55D-07 Conv= 1.00D-05 Largest amplitude= 3.57D-02 Time for triples= 76.37 seconds. T4(CCSD)= -0.30331221D-02 T5(CCSD)= -0.60090171D-05 CCSD(T)= -0.54553077777D+02 Discarding MO integrals. Leave Link 913 at Fri Mar 29 14:17:55 2019, MaxMem= 33554432 cpu: 81.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (?B) (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (T1U) (T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724 Alpha virt. eigenvalues -- 0.42747 0.44056 0.44056 0.44056 0.87720 Alpha virt. eigenvalues -- 0.87720 0.87720 0.87720 0.87720 2.07618 Alpha virt. eigenvalues -- 2.07618 2.07618 2.65513 2.65513 2.65513 Alpha virt. eigenvalues -- 2.65513 2.65513 2.65513 2.65513 2.68154 Alpha virt. eigenvalues -- 3.00275 3.00275 3.00275 3.00275 3.00275 Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 7.15596 Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 8.12045 Alpha virt. eigenvalues -- 8.12045 8.12045 8.78969 8.78969 8.78969 Alpha virt. eigenvalues -- 8.78969 8.78969 8.78969 8.78969 9.36661 Alpha virt. eigenvalues -- 9.36661 9.36661 9.36661 9.36661 29.20086 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724 1 1 N 1S 0.60406 -0.13210 0.00000 0.00000 0.00000 2 2S -0.43069 0.22968 0.00000 0.00000 0.00000 3 3S 0.01667 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0.00000 48 15G+1 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15G-2 0.00000 52 15G+3 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.19720 0.59860 0.59860 0.00000 2 2S 0.76073 0.38036 0.38036 0.00000 3 3S 0.43225 0.21613 0.21613 0.00000 4 4S 1.11361 0.55680 0.55680 0.00000 5 5S 0.49621 0.24811 0.24811 0.00000 6 6PX 0.09820 0.09820 0.00000 0.09820 7 6PY 0.09820 0.09820 0.00000 0.09820 8 6PZ 0.09820 0.09820 0.00000 0.09820 9 7PX 0.30397 0.30397 0.00000 0.30397 10 7PY 0.30397 0.30397 0.00000 0.30397 11 7PZ 0.30397 0.30397 0.00000 0.30397 12 8PX 0.42849 0.42849 0.00000 0.42849 13 8PY 0.42849 0.42849 0.00000 0.42849 14 8PZ 0.42849 0.42849 0.00000 0.42849 15 9PX 0.16934 0.16934 0.00000 0.16934 16 9PY 0.16934 0.16934 0.00000 0.16934 17 9PZ 0.16934 0.16934 0.00000 0.16934 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 N 7.000000 Atomic-Atomic Spin Densities. 1 1 N 3.000000 Mulliken charges and spin densities: 1 2 1 N 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 3.000000 Electronic spatial extent (au): = 12.0575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4059 YY= -5.4059 ZZ= -5.4059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7175 YYYY= -4.7175 ZZZZ= -4.7175 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5725 XXZZ= -1.5725 YYZZ= -1.5725 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.283508910708D+02 KE= 5.440013338180D+01 Symmetry AG KE= 4.877156920014D+01 Symmetry B1G KE= 3.450440317682D-56 Symmetry B2G KE= 3.513405451952D-56 Symmetry B3G KE= 3.518769573816D-56 Symmetry AU KE= 2.323981934986D-57 Symmetry B1U KE= 1.876188060555D+00 Symmetry B2U KE= 1.876188060555D+00 Symmetry B3U KE= 1.876188060555D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -15.672311 22.155526 2 (A1G)--O -1.150848 2.230258 3 (T1U)--O -0.567242 1.876188 4 (T1U)--O -0.567242 1.876188 5 (T1U)--O -0.567242 1.876188 6 (A1G)--V 0.427475 1.199801 7 (T1U)--V 0.440561 0.968745 8 (T1U)--V 0.440561 0.968745 9 (T1U)--V 0.440561 0.968745 10 (EG)--V 0.877197 1.125248 11 (EG)--V 0.877197 1.125248 12 (T2G)--V 0.877197 1.125248 13 (T2G)--V 0.877197 1.125248 14 (T2G)--V 0.877197 1.125248 15 (T1U)--V 2.076180 4.092145 16 (T1U)--V 2.076180 4.092145 17 (T1U)--V 2.076180 4.092145 18 V 2.655129 2.967244 19 V 2.655129 2.967244 20 V 2.655129 2.967244 21 V 2.655129 2.967244 22 V 2.655129 2.967244 23 V 2.655129 2.967244 24 (A2U)--V 2.655129 2.967244 25 (A1G)--V 2.681545 6.648416 26 (T2G)--V 3.002745 4.024956 27 (T2G)--V 3.002745 4.024956 28 (T2G)--V 3.002745 4.024956 29 (EG)--V 3.002745 4.024956 30 (EG)--V 3.002745 4.024956 31 (T2G)--V 7.155957 7.848500 32 V 7.155957 7.848500 33 V 7.155957 7.848500 34 V 7.155957 7.848500 35 (T2G)--V 7.155957 7.848500 36 (T2G)--V 7.155957 7.848500 37 V 7.155957 7.848500 38 V 7.155957 7.848500 39 V 7.155957 7.848500 40 (T1U)--V 8.120451 15.476050 41 (T1U)--V 8.120451 15.476050 42 (T1U)--V 8.120451 15.476050 43 (A2U)--V 8.789692 10.413698 44 V 8.789692 10.413698 45 V 8.789692 10.413698 46 V 8.789692 10.413698 47 V 8.789692 10.413698 48 V 8.789692 10.413698 49 V 8.789692 10.413698 50 (T2G)--V 9.366606 12.563417 51 (T2G)--V 9.366606 12.563417 52 (T2G)--V 9.366606 12.563417 53 (EG)--V 9.366606 12.563417 54 (EG)--V 9.366606 12.563417 55 (A1G)--V 29.200860 72.474362 Total kinetic energy from orbitals= 6.002869756347D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 14:17:55 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\N1(4)\LOOS\29-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\ 0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.4001759\MP2=-54.534 7596\MP3=-54.5491699\PUHF=-54.4001759\PMP2-0=-54.5347596\MP4SDQ=-54.55 01457\CCSD=-54.5500386\CCSD(T)=-54.5530778\RMSD=3.234e-09\PG=OH [O(N1) ]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 29.4 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 14:17:56 2019.