Entering Gaussian System, Link 0=g09 Input=NO.inp Output=NO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131653.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131654. 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 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 r Variables: r 1.15123 NAtoms= 2 NQM= 2 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 2 IAtWgt= 14 16 AtmWgt= 14.0030740 15.9949146 NucSpn= 2 0 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 AtZNuc= 7.0000000 8.0000000 Leave Link 101 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.1 (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 2 8 0 0.000000 0.000000 1.151227 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -0.613988 2 8 0 0.000000 0.000000 0.537239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 Leave Link 202 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 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 -1.160268957229 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 -1.160268957229 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.160268957229 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.160268957229 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.160268957229 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.160268957229 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.160268957229 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.160268957229 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.160268957229 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.160268957229 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.160268957229 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.160268957229 0.3640000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.015235337575 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.015235337575 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.015235337575 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.015235337575 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.015235337575 0.7376000000D-01 0.1000000000D+01 Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.015235337575 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.015235337575 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.015235337575 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.015235337575 0.5974000000D-01 0.1000000000D+01 Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.015235337575 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.015235337575 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.015235337575 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.015235337575 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.015235337575 0.5000000000D+00 0.1000000000D+01 There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.7411581001 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= 2 NActive= 2 NUniq= 2 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 Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.9 (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= 92 RedAO= T EigKep= 5.82D-04 NBF= 38 10 22 22 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 Leave Link 302 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -129.254734615566 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Leave Link 401 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 4.7 (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=11561144. IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 LenX= 13417026405 LenY= 13417013864 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -129.255698852059 DIIS: error= 3.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -129.255698852059 IErMin= 1 ErrMin= 3.91D-02 ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01 IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.179 Goal= None Shift= 0.000 GapD= 0.179 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.27D-03 MaxDP=6.04D-02 OVMax= 7.91D-02 Cycle 2 Pass 1 IDiag 1: E= -129.271203604816 Delta-E= -0.015504752757 Rises=F Damp=T DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -129.271203604816 IErMin= 2 ErrMin= 2.16D-02 ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 1.67D-01 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.786D+00 0.179D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=8.22D-02 DE=-1.55D-02 OVMax= 1.31D-01 Cycle 3 Pass 1 IDiag 1: E= -129.283144206474 Delta-E= -0.011940601658 Rises=F Damp=F DIIS: error= 1.52D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -129.283144206474 IErMin= 3 ErrMin= 1.52D-02 ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 4.54D-02 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: -0.586D+00 0.110D+01 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.932D+00 0.565D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=7.15D-02 DE=-1.19D-02 OVMax= 9.42D-02 Cycle 4 Pass 1 IDiag 1: E= -129.289954950471 Delta-E= -0.006810743997 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -129.289954950471 IErMin= 4 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: -0.181D+00 0.336D+00 0.148D+00 0.696D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D+00 0.330D+00 0.146D+00 0.702D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=1.07D-02 DE=-6.81D-03 OVMax= 1.40D-02 Cycle 5 Pass 1 IDiag 1: E= -129.290255825350 Delta-E= -0.000300874880 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -129.290255825350 IErMin= 4 ErrMin= 1.80D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.882D-01 0.164D+00-0.211D-01 0.222D+00 0.723D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.863D-01 0.161D+00-0.207D-01 0.217D+00 0.729D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=4.75D-03 DE=-3.01D-04 OVMax= 4.82D-03 Cycle 6 Pass 1 IDiag 1: E= -129.290372422370 Delta-E= -0.000116597020 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -129.290372422370 IErMin= 6 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: 0.200D-01-0.349D-01-0.947D-01-0.424D-01-0.320D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.197D-01-0.344D-01-0.933D-01-0.418D-01-0.315D+00 0.147D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=8.28D-03 DE=-1.17D-04 OVMax= 1.20D-02 Cycle 7 Pass 1 IDiag 1: E= -129.290494023541 Delta-E= -0.000121601171 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -129.290494023541 IErMin= 7 ErrMin= 6.31D-04 ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 Coeff-Com: 0.399D-02-0.706D-02 0.137D-02 0.141D+00-0.355D+00 0.125D+00 Coeff-Com: 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.396D-02-0.701D-02 0.137D-02 0.140D+00-0.353D+00 0.124D+00 Coeff: 0.109D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=1.78D-03 DE=-1.22D-04 OVMax= 1.88D-03 Cycle 8 Pass 1 IDiag 1: E= -129.290521229240 Delta-E= -0.000027205699 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -129.290521229240 IErMin= 8 ErrMin= 4.25D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 Coeff-Com: -0.622D-02 0.117D-01-0.124D-01-0.328D-01 0.153D+00-0.103D+00 Coeff-Com: -0.119D+01 0.218D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.619D-02 0.117D-01-0.123D-01-0.326D-01 0.152D+00-0.102D+00 Coeff: -0.118D+01 0.217D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=1.33D-03 DE=-2.72D-05 OVMax= 2.39D-03 Cycle 9 Pass 1 IDiag 1: E= -129.290538165303 Delta-E= -0.000016936063 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -129.290538165303 IErMin= 9 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.268D-03 0.509D-03 0.565D-02-0.149D-01-0.241D-02 0.121D-01 Coeff-Com: 0.424D+00-0.132D+01 0.189D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.267D-03 0.508D-03 0.564D-02-0.149D-01-0.241D-02 0.121D-01 Coeff: 0.424D+00-0.132D+01 0.189D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=7.38D-04 DE=-1.69D-05 OVMax= 1.44D-03 Cycle 10 Pass 1 IDiag 1: E= -129.290540126714 Delta-E= -0.000001961410 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -129.290540126714 IErMin=10 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02 Coeff-Com: -0.144D-01 0.311D+00-0.694D+00 0.140D+01 Coeff: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02 Coeff: -0.144D-01 0.311D+00-0.694D+00 0.140D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=1.35D-04 DE=-1.96D-06 OVMax= 1.28D-04 Cycle 11 Pass 1 IDiag 1: E= -129.290540218182 Delta-E= -0.000000091469 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -129.290540218182 IErMin=11 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 5.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02 Coeff-Com: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00 Coeff: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02 Coeff: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.84D-05 DE=-9.15D-08 OVMax= 5.10D-05 Cycle 12 Pass 1 IDiag 1: E= -129.290540220041 Delta-E= -0.000000001859 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -129.290540220041 IErMin=12 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03 Coeff-Com: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00 Coeff: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03 Coeff: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.13D-05 DE=-1.86D-09 OVMax= 2.11D-05 Cycle 13 Pass 1 IDiag 1: E= -129.290540220440 Delta-E= -0.000000000399 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -129.290540220440 IErMin=13 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03 Coeff-Com: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01 Coeff-Com: 0.105D+01 Coeff: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03 Coeff: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01 Coeff: 0.105D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.18D-06 DE=-3.99D-10 OVMax= 5.99D-06 Cycle 14 Pass 1 IDiag 1: E= -129.290540220505 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -129.290540220505 IErMin=14 ErrMin= 5.30D-08 ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04 Coeff-Com: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01 Coeff-Com: -0.778D-01 0.109D+01 Coeff: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04 Coeff: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01 Coeff: -0.778D-01 0.109D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=1.78D-07 DE=-6.54D-11 OVMax= 3.48D-07 SCF Done: E(ROHF) = -129.290540221 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.290378882961D+02 PE=-3.567266079452D+02 EE= 7.265702132855D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 24.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.86D-04 Largest core mixing into a valence orbital is 3.27D-05 Largest valence mixing into a core orbital is 2.10D-04 Largest core mixing into a valence orbital is 4.35D-05 Range of M.O.s used for correlation: 3 92 NBasis= 92 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 90 NOA= 6 NOB= 5 NVA= 84 NVB= 85 **** Warning!!: The largest alpha MO coefficient is 0.16361953D+02 **** Warning!!: The largest beta MO coefficient is 0.16357726D+02 Singles contribution to E2= -0.4687895264D-02 Leave Link 801 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 13421362541 LASXX= 527923 LTotXX= 527923 LenRXX= 527923 LTotAB= 552058 MaxLAS= 3296700 LenRXY= 3296700 NonZer= 3455460 LenScr= 5767168 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 9591791 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (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= 5 LenV= 13421362541 LASXX= 444816 LTotXX= 444816 LenRXX= 2747250 LTotAB= 404410 MaxLAS= 2747250 LenRXY= 404410 NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 7870252 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389665561D-01 E2= -0.5433029604D-01 alpha-beta T2 = 0.8323969336D-01 E2= -0.3046120780D+00 beta-beta T2 = 0.1757445761D-01 E2= -0.5396121767D-01 ANorm= 0.1056962877D+01 E2 = -0.4175914870D+00 EUMP2 = -0.12970813170746D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.12929054022D+03 E(PMP2)= -0.12970813171D+03 Leave Link 804 at Fri Apr 5 08:38:06 2019, MaxMem= 13421772800 cpu: 66.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 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=11504248. 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= 4278 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= 86 NAB= 30 NAA= 15 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. MP4(R+Q)= -0.33400554D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 8.5310196D-02 conv= 1.00D-05. RLE energy= -0.4081686412 E3= 0.98793654D-02 EROMP3= -0.12969825234D+03 E4(SDQ)= -0.11299582D-01 ROMP4(SDQ)= -0.12970955192D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40794623 E(Corr)= -129.69848645 NORM(A)= 0.10535390D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.3319594D-01 conv= 1.00D-05. RLE energy= -0.4057160939 DE(Corr)= -0.39767584 E(CORR)= -129.68821606 Delta= 1.03D-02 NORM(A)= 0.10526350D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.2511171D-01 conv= 1.00D-05. RLE energy= -0.4110293163 DE(Corr)= -0.40189332 E(CORR)= -129.69243354 Delta=-4.22D-03 NORM(A)= 0.10553695D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1575007D-01 conv= 1.00D-05. RLE energy= -0.4161751354 DE(Corr)= -0.40625260 E(CORR)= -129.69679282 Delta=-4.36D-03 NORM(A)= 0.10642162D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 5.9885060D-02 conv= 1.00D-05. RLE energy= -0.4159700542 DE(Corr)= -0.41782831 E(CORR)= -129.70836853 Delta=-1.16D-02 NORM(A)= 0.10634536D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.2316101D-02 conv= 1.00D-05. RLE energy= -0.4157667818 DE(Corr)= -0.41609183 E(CORR)= -129.70663205 Delta= 1.74D-03 NORM(A)= 0.10633070D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2539243D-03 conv= 1.00D-05. RLE energy= -0.4157201461 DE(Corr)= -0.41572649 E(CORR)= -129.70626671 Delta= 3.65D-04 NORM(A)= 0.10633409D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.0760617D-03 conv= 1.00D-05. RLE energy= -0.4157385724 DE(Corr)= -0.41574717 E(CORR)= -129.70628739 Delta=-2.07D-05 NORM(A)= 0.10633438D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.0754988D-04 conv= 1.00D-05. RLE energy= -0.4157359572 DE(Corr)= -0.41573090 E(CORR)= -129.70627112 Delta= 1.63D-05 NORM(A)= 0.10633471D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.5445004D-04 conv= 1.00D-05. RLE energy= -0.4157358434 DE(Corr)= -0.41573589 E(CORR)= -129.70627611 Delta=-4.99D-06 NORM(A)= 0.10633451D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.4962955D-05 conv= 1.00D-05. RLE energy= -0.4157352854 DE(Corr)= -0.41573478 E(CORR)= -129.70627500 Delta= 1.11D-06 NORM(A)= 0.10633455D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.8265891D-05 conv= 1.00D-05. RLE energy= -0.4157354549 DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-7.28D-07 NORM(A)= 0.10633455D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.2844984D-05 conv= 1.00D-05. RLE energy= -0.4157355061 DE(Corr)= -0.41573538 E(CORR)= -129.70627560 Delta= 1.28D-07 NORM(A)= 0.10633458D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.4793315D-06 conv= 1.00D-05. RLE energy= -0.4157355269 DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-1.29D-07 NORM(A)= 0.10633459D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.2571995D-06 conv= 1.00D-05. RLE energy= -0.4157355523 DE(Corr)= -0.41573553 E(CORR)= -129.70627575 Delta=-2.38D-08 NORM(A)= 0.10633460D+01 CI/CC converged in 15 iterations to DelEn=-2.38D-08 Conv= 1.00D-07 ErrA1= 3.26D-06 Conv= 1.00D-05 Largest amplitude= 7.65D-02 Time for triples= 10560.58 seconds. T4(CCSD)= -0.21478191D-01 T5(CCSD)= 0.15213659D-02 CCSD(T)= -0.12972623258D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:46:10 2019, MaxMem= 13421772800 cpu: 11155.6 (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 (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (SG) (SG) (PI) (PI) (?C) (PHI) (PHI) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (?E) (?E) (PI) (PI) (?E) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (?F) (?F) (?F) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787 Alpha occ. eigenvalues -- -0.70250 -0.65894 -0.41292 Alpha virt. eigenvalues -- 0.06928 0.08477 0.11790 0.12484 0.13672 Alpha virt. eigenvalues -- 0.18546 0.19397 0.20448 0.31737 0.43482 Alpha virt. eigenvalues -- 0.43489 0.50444 0.54713 0.55262 0.63309 Alpha virt. eigenvalues -- 0.66714 0.68293 0.69186 0.74325 0.74338 Alpha virt. eigenvalues -- 0.82494 0.85133 0.87837 1.04531 1.18385 Alpha virt. eigenvalues -- 1.19738 1.40695 1.44943 1.44944 1.45459 Alpha virt. eigenvalues -- 1.45545 1.58269 1.59037 1.64869 1.64889 Alpha virt. eigenvalues -- 1.68489 1.90895 1.93957 1.93981 2.14918 Alpha virt. eigenvalues -- 2.14918 2.19706 2.19717 2.43145 2.50797 Alpha virt. eigenvalues -- 2.50797 2.68008 2.68054 2.69936 2.71867 Alpha virt. eigenvalues -- 2.76187 3.31103 3.71208 3.72894 4.22287 Alpha virt. eigenvalues -- 4.55970 4.56644 4.78889 4.78889 4.81211 Alpha virt. eigenvalues -- 4.81212 5.02582 5.02647 5.03184 5.04287 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0.20104 0.00000 55 7PX 0.59672 0.29836 0.29836 0.00000 56 7PY 0.79698 0.45546 0.34152 0.11395 57 7PZ 0.66988 0.33494 0.33494 0.00000 58 8PX 0.37629 0.18815 0.18815 0.00000 59 8PY 0.42736 0.22870 0.19866 0.03005 60 8PZ 0.14867 0.07434 0.07434 0.00000 61 9PX 0.01148 0.00574 0.00574 0.00000 62 9PY 0.00971 0.00300 0.00671 -0.00371 63 9PZ -0.00675 -0.00338 -0.00338 0.00000 64 10D 0 0.00404 0.00202 0.00202 0.00000 65 10D+1 0.00173 0.00087 0.00087 0.00000 66 10D-1 0.00161 0.00101 0.00061 0.00040 67 10D+2 0.00000 0.00000 0.00000 0.00000 68 10D-2 0.00000 0.00000 0.00000 0.00000 69 11D 0 0.01391 0.00696 0.00696 0.00000 70 11D+1 0.01546 0.00773 0.00773 0.00000 71 11D-1 0.01563 0.01073 0.00489 0.00584 72 11D+2 0.00001 0.00000 0.00000 0.00000 73 11D-2 0.00000 0.00000 0.00000 0.00000 74 12D 0 -0.00255 -0.00128 -0.00128 0.00000 75 12D+1 0.01204 0.00602 0.00602 0.00000 76 12D-1 0.00913 0.00610 0.00302 0.00308 77 12D+2 0.00000 0.00000 0.00000 0.00000 78 12D-2 0.00000 0.00000 0.00000 0.00000 79 13F 0 0.00170 0.00085 0.00085 0.00000 80 13F+1 0.00110 0.00055 0.00055 0.00000 81 13F-1 0.00131 0.00082 0.00048 0.00034 82 13F+2 0.00000 0.00000 0.00000 0.00000 83 13F-2 0.00000 0.00000 0.00000 0.00000 84 13F+3 0.00000 0.00000 0.00000 0.00000 85 13F-3 0.00000 0.00000 0.00000 0.00000 86 14F 0 0.00033 0.00016 0.00016 0.00000 87 14F+1 0.00165 0.00083 0.00083 0.00000 88 14F-1 0.00223 0.00171 0.00052 0.00119 89 14F+2 0.00000 0.00000 0.00000 0.00000 90 14F-2 0.00000 0.00000 0.00000 0.00000 91 14F+3 0.00001 0.00000 0.00000 0.00000 92 14F-3 0.00001 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.615816 0.229309 2 O 0.229309 7.925565 Atomic-Atomic Spin Densities. 1 2 1 N 0.960043 -0.202180 2 O -0.202180 0.444318 Mulliken charges and spin densities: 1 2 1 N 0.154875 0.757862 2 O -0.154875 0.242138 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.154875 0.757862 2 O -0.154875 0.242138 Electronic spatial extent (au): = 41.2481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2896 Tot= 0.2896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7189 YY= -10.7104 ZZ= -11.2851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8526 YY= -0.1389 ZZ= -0.7136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4501 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2876 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5728 YYYY= -8.7736 ZZZZ= -30.7252 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7231 XXZZ= -5.9414 YYZZ= -6.9797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.574115810010D+01 E-N=-3.567266092247D+02 KE= 1.290378882961D+02 Symmetry A1 KE= 1.184097647183D+02 Symmetry A2 KE= 3.684674434483D-36 Symmetry B1 KE= 3.924808212541D+00 Symmetry B2 KE= 6.703315365236D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.703334 29.195245 2 O -15.738294 22.137119 3 O -1.615580 2.811056 4 O -0.965697 2.811066 5 O -0.777873 2.250395 6 O -0.702501 2.137044 7 O -0.658944 1.962404 8 O -0.412920 2.429228 9 V 0.069279 1.348037 10 V 0.084773 0.162326 11 V 0.117904 0.235231 12 V 0.124836 0.200807 13 V 0.136722 0.560622 14 V 0.185464 0.241245 15 V 0.193967 0.276425 16 V 0.204477 0.615492 17 V 0.317368 0.613217 18 V 0.434817 0.514852 19 V 0.434892 0.514611 20 V 0.504442 0.866837 21 V 0.547133 0.694358 22 V 0.552622 0.740923 23 V 0.633092 1.842997 24 V 0.667141 1.220086 25 V 0.682931 1.253242 26 V 0.691860 1.024010 27 V 0.743246 0.821459 28 V 0.743376 0.823791 29 V 0.824937 1.310095 30 V 0.851334 1.546398 31 V 0.878365 2.683664 32 V 1.045310 2.675402 33 V 1.183846 2.016786 34 V 1.197376 2.068202 35 V 1.406948 2.294960 36 V 1.449435 1.574007 37 V 1.449436 1.574012 38 V 1.454595 1.940767 39 V 1.455452 1.946862 40 V 1.582688 1.955638 41 V 1.590373 1.958654 42 V 1.648686 1.815896 43 V 1.648887 1.804056 44 V 1.684889 2.325067 45 V 1.908947 2.937333 46 V 1.939575 2.433681 47 V 1.939810 2.422746 48 V 2.149182 2.288459 49 V 2.149182 2.288456 50 V 2.197063 2.708574 51 V 2.197170 2.708673 52 V 2.431448 3.272113 53 V 2.507965 2.985187 54 V 2.507973 2.993723 55 V 2.680079 2.970443 56 V 2.680538 2.955041 57 V 2.699357 4.432081 58 V 2.718674 4.487914 59 V 2.761871 4.534116 60 V 3.311031 6.266713 61 V 3.712077 7.412115 62 V 3.728941 7.358260 63 V 4.222868 7.630525 64 V 4.559701 8.286228 65 V 4.566440 8.242618 66 V 4.788891 5.595280 67 V 4.788891 5.595145 68 V 4.812109 5.900377 69 V 4.812124 5.897471 70 V 5.025816 8.535661 71 V 5.026472 6.670260 72 V 5.031835 6.729672 73 V 5.042866 6.793398 74 V 5.045447 6.790700 75 V 5.087645 8.657555 76 V 5.578412 8.714106 77 V 5.683815 7.661021 78 V 5.690509 7.632963 79 V 6.441521 7.459225 80 V 6.441521 7.459219 81 V 6.762720 7.845133 82 V 6.762723 7.845859 83 V 7.008551 9.658978 84 V 7.008596 9.659144 85 V 7.359137 9.582956 86 V 7.367405 9.618878 87 V 7.455639 9.392499 88 V 7.465273 9.350365 89 V 7.471258 10.622909 90 V 7.767587 11.535226 91 V 13.181055 32.650979 92 V 15.583451 39.879146 Total kinetic energy from orbitals= 1.314671158059D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.021834 2.021372 -0.999538 2 Atom -0.664151 1.229896 -0.565745 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -1.0218 -39.410 -14.062 -13.146 1.0000 0.0000 0.0000 1 N(14) Bbb -0.9995 -38.550 -13.756 -12.859 0.0000 0.0000 1.0000 Bcc 2.0214 77.960 27.818 26.005 0.0000 1.0000 0.0000 Baa -0.6642 48.057 17.148 16.030 1.0000 0.0000 0.0000 2 O(17) Bbb -0.5657 40.937 14.607 13.655 0.0000 0.0000 1.0000 Bcc 1.2299 -88.994 -31.755 -29.685 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 9.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N1O1(2)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512 2729\\Version=ES64L-G09RevD.01\HF=-129.2905402\MP2=-129.7081317\MP3=-1 29.6982523\PUHF=-129.2905402\PMP2-0=-129.7081317\MP4SDQ=-129.7095519\C CSD=-129.7062758\CCSD(T)=-129.7262326\RMSD=5.325e-09\PG=C*V [C*(N1O1)] \\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 3 hours 8 minutes 6.9 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:46:11 2019.