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/41712/Gau-1690.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1691. 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-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 11:19:11 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 11:19:12 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 11:19:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 22 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 0.8170000000D+00 0.1000000000D+01 There are 6 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 14 basis functions, 33 primitive gaussians, 15 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 11:19:12 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= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2 NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 Leave Link 302 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:19:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -54.1284620221583 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) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Mar 27 11:19:13 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=855092. IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 LenX= 33530566 LenY= 33529684 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.3795573333220 DIIS: error= 6.10D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02 ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.054 Goal= None Shift= 0.000 GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02 Cycle 2 Pass 1 IDiag 1: E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: 0.174D+00 0.826D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D+00 0.844D+00 Gap= 1.048 Goal= None Shift= 0.000 RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03 Cycle 3 Pass 1 IDiag 1: E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: -0.105D-01 0.123D+00 0.888D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.104D-01 0.120D+00 0.890D+00 Gap= 1.050 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04 Cycle 4 Pass 1 IDiag 1: E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 Gap= 1.050 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 Gap= 1.050 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08 Cycle 6 Pass 1 IDiag 1: E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.85D-11 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11 ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28 Inversion failed. Reducing to 5 matrices. Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 Gap= 1.050 Goal= None Shift= 0.000 RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11 SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles NFock= 6 Conv=0.26D-10 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2 (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= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 7.54D-05 Largest core mixing into a valence orbital is 2.02D-05 Largest valence mixing into a core orbital is 1.72D-04 Largest core mixing into a valence orbital is 1.17D-04 Range of M.O.s used for correlation: 2 14 NBasis= 14 NAE= 5 NBE= 2 NFC= 1 NFV= 0 NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12 Singles contribution to E2= -0.1724185031D-02 Leave Link 801 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2 (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= 33387602 LASXX= 405 LTotXX= 405 LenRXX= 405 LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 NonZer= 7332 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 727541 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= 33387602 LASXX= 126 LTotXX= 126 LenRXX= 1560 LTotAB= 93 MaxLAS= 1560 LenRXY= 93 NonZer= 1833 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 722549 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 = 0.5767911165D-02 E2= -0.2149795047D-01 alpha-beta T2 = 0.1390207399D-01 E2= -0.4983215356D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1010220879D+01 E2 = -0.7305428906D-01 EUMP2 = -0.54461468526085D+02 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54461468526D+02 Leave Link 804 at Wed Mar 27 11:19:14 2019, MaxMem= 33554432 cpu: 0.2 (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=828711. 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= 105 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)= 0.15259515D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.9487988D-03 conv= 1.00D-05. RLE energy= -0.0720256648 E3= -0.14206278D-01 EROMP3= -0.54475674804D+02 E4(SDQ)= -0.20633624D-02 ROMP4(SDQ)= -0.54477738166D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.72009826E-01 E(Corr)= -54.460424063 NORM(A)= 0.10099150D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 8.1074335D-02 conv= 1.00D-05. RLE energy= -0.0734765597 DE(Corr)= -0.86010600E-01 E(CORR)= -54.474424837 Delta=-1.40D-02 NORM(A)= 0.10103254D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.4400726D-02 conv= 1.00D-05. RLE energy= 0.0400342716 DE(Corr)= -0.86285568E-01 E(CORR)= -54.474699805 Delta=-2.75D-04 NORM(A)= 0.10092941D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 5.8392449D-01 conv= 1.00D-05. RLE energy= -0.0826959822 DE(Corr)= -0.60744566E-01 E(CORR)= -54.449158803 Delta= 2.55D-02 NORM(A)= 0.10131918D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.1396479D-02 conv= 1.00D-05. RLE energy= -0.0985064582 DE(Corr)= -0.88112081E-01 E(CORR)= -54.476526318 Delta=-2.74D-02 NORM(A)= 0.10190402D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.2851531D-02 conv= 1.00D-05. RLE energy= -0.0892516227 DE(Corr)= -0.91108991E-01 E(CORR)= -54.479523228 Delta=-3.00D-03 NORM(A)= 0.10154618D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.5378077D-04 conv= 1.00D-05. RLE energy= -0.0893753035 DE(Corr)= -0.89359727E-01 E(CORR)= -54.477773964 Delta= 1.75D-03 NORM(A)= 0.10155089D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.1486308D-05 conv= 1.00D-05. RLE energy= -0.0893960722 DE(Corr)= -0.89385372E-01 E(CORR)= -54.477799609 Delta=-2.56D-05 NORM(A)= 0.10155168D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.8870653D-05 conv= 1.00D-05. RLE energy= -0.0893880713 DE(Corr)= -0.89389641E-01 E(CORR)= -54.477803878 Delta=-4.27D-06 NORM(A)= 0.10155138D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.4201782D-07 conv= 1.00D-05. RLE energy= -0.0893879692 DE(Corr)= -0.89387989E-01 E(CORR)= -54.477802226 Delta= 1.65D-06 NORM(A)= 0.10155138D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 6.9301403D-08 conv= 1.00D-05. RLE energy= -0.0893879678 DE(Corr)= -0.89387968E-01 E(CORR)= -54.477802205 Delta= 2.06D-08 NORM(A)= 0.10155138D+01 CI/CC converged in 11 iterations to DelEn= 2.06D-08 Conv= 1.00D-07 ErrA1= 6.93D-08 Conv= 1.00D-05 Largest amplitude= 3.96D-02 Time for triples= 0.65 seconds. T4(CCSD)= -0.63249250D-03 T5(CCSD)= 0.17618923D-05 CCSD(T)= -0.54478432936D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 3.7 (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) (T2G) (T2G) (T2G) (EG) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000 2 2S 0.01354 0.50008 0.00000 0.00000 0.00000 3 3S -0.00347 0.57881 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768 6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221 9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000 2 2S 0.00000 0.00000 0.00000 1.58436 0.00000 3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000 4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000 5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000 6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000 8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000 9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 (T2G)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 1.94668 1.94668 1.94668 1.94668 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.06348 11 6D+1 0.00000 1.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 1.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.99798 14 6D-2 1.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.04481 2 2S -0.09778 0.25026 3 3S -0.13227 0.28940 0.33504 4 4PX 0.00000 0.00000 0.00000 0.45925 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.45925 7 5PX 0.00000 0.21364 8 5PY 0.00000 0.00000 0.21364 9 5PZ 0.31323 0.00000 0.00000 0.21364 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.04481 2 2S -0.09778 0.25026 3 3S -0.13227 0.28940 0.33504 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00000 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08963 2 2S -0.04232 0.50052 3 3S -0.04807 0.46029 0.67007 4 4PX 0.00000 0.00000 0.00000 0.45925 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.45925 7 5PX 0.00000 0.21364 8 5PY 0.00000 0.00000 0.21364 9 5PZ 0.16356 0.00000 0.00000 0.21364 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99923 0.99962 0.99962 0.00000 2 2S 0.91848 0.45924 0.45924 0.00000 3 3S 1.08228 0.54114 0.54114 0.00000 4 4PX 0.62280 0.62280 0.00000 0.62280 5 4PY 0.62280 0.62280 0.00000 0.62280 6 4PZ 0.62280 0.62280 0.00000 0.62280 7 5PX 0.37720 0.37720 0.00000 0.37720 8 5PY 0.37720 0.37720 0.00000 0.37720 9 5PZ 0.37720 0.37720 0.00000 0.37720 10 6D 0 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 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): = 11.8610 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= -5.3178 YY= -5.3178 ZZ= -5.3178 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= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01 Symmetry AG KE= 4.877155162659D+01 Symmetry B1G KE= 4.656406044131D-61 Symmetry B2G KE= 4.300068352712D-61 Symmetry B3G KE= 4.018371778675D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.872210576190D+00 Symmetry B2U KE= 1.872210576190D+00 Symmetry B3U KE= 1.872210576190D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -15.670548 22.156698 2 (A1G)--O -1.148719 2.229078 3 (T1U)--O -0.562370 1.872211 4 (T1U)--O -0.562370 1.872211 5 (T1U)--O -0.562370 1.872211 6 (T1U)--V 0.880431 2.619158 7 (T1U)--V 0.880431 2.619158 8 (T1U)--V 0.880431 2.619158 9 (A1G)--V 0.987567 2.874541 10 (EG)--V 1.946683 2.859500 11 (T2G)--V 1.946683 2.859500 12 (T2G)--V 1.946683 2.859500 13 (T2G)--V 1.946683 2.859500 14 (EG)--V 1.946683 2.859500 Total kinetic energy from orbitals= 6.000481508373D+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 0.0000 1.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:19:21 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-pVDZ\N1(4)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R evD.01\State=4-A1G\HF=-54.3884142\MP2=-54.4614685\MP3=-54.4756748\PUHF =-54.3884142\PMP2-0=-54.4614685\MP4SDQ=-54.4777382\CCSD=-54.4778022\CC SD(T)=-54.4784329\RMSD=2.593e-11\PG=OH [O(N1)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:19:21 2019.