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/41714/Gau-1761.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1762. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Mar 27 11:22:28 2019, MaxMem= 0 cpu: 0.1 (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 Wed Mar 27 11:22:28 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 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 Wed Mar 27 11:22:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 26 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.1093000000D+01 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 52 primitive gaussians, 35 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 Wed Mar 27 11:22:28 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= 30 RedAO= T EigKep= 1.52D-01 NBF= 8 2 2 2 1 5 5 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 Leave Link 302 at Wed Mar 27 11:22:29 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:22:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -54.1498026973485 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Mar 27 11:22:29 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=2086352. IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 LenX= 33498006 LenY= 33496340 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.3748124048610 DIIS: error= 7.85D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.3748124048610 IErMin= 1 ErrMin= 7.85D-02 ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 7.12D-02 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.764 Goal= None Shift= 0.000 GapD= 0.764 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.63D-03 MaxDP=8.89D-02 OVMax= 9.42D-02 Cycle 2 Pass 1 IDiag 1: E= -54.3943573437794 Delta-E= -0.019544938918 Rises=F Damp=F DIIS: error= 1.74D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.3943573437794 IErMin= 2 ErrMin= 1.74D-02 ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 7.12D-02 IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 Coeff-Com: 0.112D+00 0.888D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.928D-01 0.907D+00 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=2.68D-02 DE=-1.95D-02 OVMax= 3.59D-02 Cycle 3 Pass 1 IDiag 1: E= -54.3970022918178 Delta-E= -0.002644948038 Rises=F Damp=F DIIS: error= 5.67D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -54.3970022918178 IErMin= 3 ErrMin= 5.67D-03 ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 4.63D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 Coeff-Com: -0.207D-01 0.233D+00 0.788D+00 Coeff-En: 0.000D+00 0.857D-01 0.914D+00 Coeff: -0.195D-01 0.224D+00 0.795D+00 Gap= 0.741 Goal= None Shift= 0.000 RMSDP=5.65D-04 MaxDP=7.41D-03 DE=-2.64D-03 OVMax= 9.30D-03 Cycle 4 Pass 1 IDiag 1: E= -54.3973577571811 Delta-E= -0.000355465363 Rises=F Damp=F DIIS: error= 9.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.3973577571811 IErMin= 4 ErrMin= 9.87D-05 ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 Coeff: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 Gap= 0.741 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=9.83D-05 DE=-3.55D-04 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: E= -54.3973578366504 Delta-E= -0.000000079469 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.3973578366504 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 Coeff: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 Gap= 0.741 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.63D-05 DE=-7.95D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: E= -54.3973578375745 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.3973578375745 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 Coeff: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 Gap= 0.741 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=5.22D-07 DE=-9.24D-10 OVMax= 4.77D-07 Cycle 7 Pass 1 IDiag 1: E= -54.3973578375755 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.21D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.3973578375755 IErMin= 7 ErrMin= 3.21D-09 ErrMax= 3.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-16 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 Coeff-Com: 0.105D+01 Coeff: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 Coeff: 0.105D+01 Gap= 0.741 Goal= None Shift= 0.000 RMSDP=6.04D-10 MaxDP=7.27D-09 DE=-9.73D-13 OVMax= 8.14D-09 SCF Done: E(ROHF) = -54.3973578376 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 5.439743060062D+01 PE=-1.283480569155D+02 EE= 1.955326847731D+01 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Mar 27 11:22:30 2019, MaxMem= 33554432 cpu: 0.5 (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 ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 Largest valence mixing into a core orbital is 1.57D-04 Largest core mixing into a valence orbital is 2.00D-05 Largest valence mixing into a core orbital is 2.54D-04 Largest core mixing into a valence orbital is 1.16D-04 Range of M.O.s used for correlation: 2 30 NBasis= 30 NAE= 5 NBE= 2 NFC= 1 NFV= 0 NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28 Singles contribution to E2= -0.2016991304D-02 Leave Link 801 at Wed Mar 27 11:22:30 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33320069 LASXX= 5449 LTotXX= 5449 LenRXX= 5449 LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 NonZer= 82824 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 799425 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 1 LenV= 33320069 LASXX= 1504 LTotXX= 1504 LenRXX= 18270 LTotAB= 1303 MaxLAS= 18270 LenRXY= 1303 NonZer= 20706 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 740469 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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 = 0.7001933109D-02 E2= -0.2939917627D-01 alpha-beta T2 = 0.1777523174D-01 E2= -0.6745627560D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1012922287D+01 E2 = -0.9887244317D-01 EUMP2 = -0.54496230280743D+02 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.54397357838D+02 E(PMP2)= -0.54496230281D+02 Leave Link 804 at Wed Mar 27 11:22:31 2019, MaxMem= 33554432 cpu: 0.9 (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=2054083. 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= 465 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= 14 NAB= 4 NAA= 6 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. MP4(R+Q)= 0.16482184D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0172798D-02 conv= 1.00D-05. RLE energy= -0.0970776727 E3= -0.14667652D-01 EROMP3= -0.54510897933D+02 E4(SDQ)= -0.14370823D-02 ROMP4(SDQ)= -0.54512335015D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.97042769E-01 E(Corr)= -54.494400606 NORM(A)= 0.10123471D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 8.4412171D-02 conv= 1.00D-05. RLE energy= -0.0989362018 DE(Corr)= -0.11143005 E(CORR)= -54.508787888 Delta=-1.44D-02 NORM(A)= 0.10129219D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.6008335D-02 conv= 1.00D-05. RLE energy= -0.1134899009 DE(Corr)= -0.11176711 E(CORR)= -54.509124951 Delta=-3.37D-04 NORM(A)= 0.10182968D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.6458540D-03 conv= 1.00D-05. RLE energy= -0.1162935531 DE(Corr)= -0.11459490 E(CORR)= -54.511952741 Delta=-2.83D-03 NORM(A)= 0.10195188D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.6283139D-03 conv= 1.00D-05. RLE energy= -0.1160413904 DE(Corr)= -0.11516198 E(CORR)= -54.512519820 Delta=-5.67D-04 NORM(A)= 0.10194088D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 5.4337730D-03 conv= 1.00D-05. RLE energy= -0.1148940033 DE(Corr)= -0.11511630 E(CORR)= -54.512474140 Delta= 4.57D-05 NORM(A)= 0.10189198D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.9061379D-05 conv= 1.00D-05. RLE energy= -0.1149019510 DE(Corr)= -0.11489838 E(CORR)= -54.512256222 Delta= 2.18D-04 NORM(A)= 0.10189238D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.4442082D-05 conv= 1.00D-05. RLE energy= -0.1148994856 DE(Corr)= -0.11489997 E(CORR)= -54.512257803 Delta=-1.58D-06 NORM(A)= 0.10189228D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.3321489D-06 conv= 1.00D-05. RLE energy= -0.1148994844 DE(Corr)= -0.11489949 E(CORR)= -54.512257326 Delta= 4.77D-07 NORM(A)= 0.10189228D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.5925685D-07 conv= 1.00D-05. RLE energy= -0.1148994812 DE(Corr)= -0.11489948 E(CORR)= -54.512257319 Delta= 7.20D-09 NORM(A)= 0.10189228D+01 CI/CC converged in 10 iterations to DelEn= 7.20D-09 Conv= 1.00D-07 ErrA1= 2.59D-07 Conv= 1.00D-05 Largest amplitude= 4.06D-02 Time for triples= 9.34 seconds. T4(CCSD)= -0.23048765D-02 T5(CCSD)= -0.40788298D-05 CCSD(T)= -0.54514566274D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:23:01 2019, MaxMem= 33554432 cpu: 12.9 (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 (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (A1G) The electronic state is 4-A1G. 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0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.00820 2 2S -0.02643 0.62551 3 3S 0.00787 0.12826 0.04950 4 4S -0.02404 0.36039 0.06221 0.30026 5 5PX 0.00000 0.00000 0.00000 0.00000 0.13581 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11196 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02698 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.13581 7 5PZ 0.00000 0.13581 8 6PX 0.00000 0.00000 0.24849 9 6PY 0.11196 0.00000 0.00000 0.24849 10 6PZ 0.00000 0.11196 0.00000 0.00000 0.24849 11 7PX 0.00000 0.00000 0.11211 0.00000 0.00000 12 7PY 0.02698 0.00000 0.00000 0.11211 0.00000 13 7PZ 0.00000 0.02698 0.00000 0.00000 0.11211 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.11358 12 7PY 0.00000 0.11358 13 7PZ 0.00000 0.00000 0.11358 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96560 0.98280 0.98280 0.00000 2 2S 1.08773 0.54387 0.54387 0.00000 3 3S 0.24784 0.12392 0.12392 0.00000 4 4S 0.69882 0.34941 0.34941 0.00000 5 5PX 0.27476 0.27476 0.00000 0.27476 6 5PY 0.27476 0.27476 0.00000 0.27476 7 5PZ 0.27476 0.27476 0.00000 0.27476 8 6PX 0.47257 0.47257 0.00000 0.47257 9 6PY 0.47257 0.47257 0.00000 0.47257 10 6PZ 0.47257 0.47257 0.00000 0.47257 11 7PX 0.25268 0.25268 0.00000 0.25268 12 7PY 0.25268 0.25268 0.00000 0.25268 13 7PZ 0.25268 0.25268 0.00000 0.25268 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 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): = 12.0096 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= -5.3844 YY= -5.3844 ZZ= -5.3844 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= -4.5967 YYYY= -4.5967 ZZZZ= -4.5967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5322 XXZZ= -1.5322 YYZZ= -1.5322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.283480569598D+02 KE= 5.439743060062D+01 Symmetry AG KE= 4.877116177686D+01 Symmetry B1G KE= 1.370756084595D-61 Symmetry B2G KE= 1.697143886998D-61 Symmetry B3G KE= 1.334454850844D-61 Symmetry AU KE= 1.775522061268D-61 Symmetry B1U KE= 1.875422941254D+00 Symmetry B2U KE= 1.875422941254D+00 Symmetry B3U KE= 1.875422941254D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -15.671423 22.154738 2 (A1G)--O -1.150434 2.230843 3 (T1U)--O -0.566291 1.875423 4 (T1U)--O -0.566291 1.875423 5 (T1U)--O -0.566291 1.875423 6 (T1U)--V 0.585315 1.350848 7 (T1U)--V 0.585315 1.350848 8 (T1U)--V 0.585315 1.350848 9 (A1G)--V 0.665708 1.912193 10 (EG)--V 1.189193 1.623133 11 (EG)--V 1.189193 1.623133 12 (T2G)--V 1.189193 1.623133 13 (T2G)--V 1.189193 1.623133 14 (T2G)--V 1.189193 1.623133 15 (T1U)--V 3.168789 7.272006 16 (T1U)--V 3.168789 7.272006 17 (T1U)--V 3.168789 7.272006 18 V 4.182972 4.918500 19 V 4.182972 4.918500 20 (A2U)--V 4.182972 4.918500 21 V 4.182972 4.918500 22 V 4.182972 4.918500 23 V 4.182972 4.918500 24 V 4.182972 4.918500 25 (EG)--V 4.755573 6.666790 26 (T2G)--V 4.755573 6.666790 27 (T2G)--V 4.755573 6.666790 28 (T2G)--V 4.755573 6.666790 29 (EG)--V 4.755573 6.666790 30 (A1G)--V 5.656575 18.389394 Total kinetic energy from orbitals= 6.002369942438D+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 Wed Mar 27 11:23:01 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\N1(4)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R evD.01\State=4-A1G\HF=-54.3973578\MP2=-54.4962303\MP3=-54.5108979\PUHF =-54.3973578\PMP2-0=-54.4962303\MP4SDQ=-54.512335\CCSD=-54.5122573\CCS D(T)=-54.5145663\RMSD=6.042e-10\PG=OH [O(N1)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:23:01 2019.