Entering Gaussian System, Link 0=g09 Input=NH2.inp Output=NH2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109529.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109530. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=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 Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N H 1 RBH H 1 RBH 2 HBH Variables: RBH 1.03128 HBH 101.91771 NAtoms= 3 NQM= 3 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 3 IAtWgt= 14 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 NucSpn= 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:14:34 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 1 0 0.000000 0.000000 1.031285 3 1 0 1.009056 0.000000 -0.212967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.031285 0.000000 3 H 1.031285 1.601985 0.000000 Stoichiometry H2N(2) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.144352 2 1 0 0.000000 0.800992 -0.505232 3 1 0 0.000000 -0.800992 -0.505232 --------------------------------------------------------------------- Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 Leave Link 202 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 39 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 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 0.272785701268 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 0.272785701268 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268 0.2300000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.513656383558 -0.954749954440 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.513656383558 -0.954749954440 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.513656383558 -0.954749954440 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.513656383558 -0.954749954440 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.513656383558 -0.954749954440 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.513656383558 -0.954749954440 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.513656383558 -0.954749954440 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.513656383558 -0.954749954440 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.513656383558 -0.954749954440 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.513656383558 -0.954749954440 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 7.5140656681 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 1.0 (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. One-electron integral symmetry used in STVInt NBasis= 41 RedAO= T EigKep= 2.58D-03 NBF= 18 4 7 12 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 Leave Link 302 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -55.5703716153633 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 2-B1. Leave Link 401 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 LenX= 13421546991 LenY= 13421544701 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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -55.5421171150938 DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -55.5421171150938 IErMin= 1 ErrMin= 2.47D-02 ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02 IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.53D-03 MaxDP=7.43D-02 OVMax= 7.57D-02 Cycle 2 Pass 1 IDiag 1: E= -55.5561702521109 Delta-E= -0.014053137017 Rises=F Damp=T DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -55.5561702521109 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 4.31D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.396D+00 0.140D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.352D+00 0.135D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.55D-03 MaxDP=4.63D-02 DE=-1.41D-02 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: E= -55.5690669620358 Delta-E= -0.012896709925 Rises=F Damp=F DIIS: error= 8.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -55.5690669620358 IErMin= 3 ErrMin= 8.75D-03 ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.65D-03 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 Coeff-Com: -0.173D+00 0.315D+00 0.858D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D+00 0.288D+00 0.871D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=4.56D-02 DE=-1.29D-02 OVMax= 5.52D-02 Cycle 4 Pass 1 IDiag 1: E= -55.5701286431242 Delta-E= -0.001061681088 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -55.5701286431242 IErMin= 4 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 7.45D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: -0.227D-01 0.202D-01 0.261D+00 0.742D+00 Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 Coeff: -0.223D-01 0.198D-01 0.258D+00 0.745D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=1.44D-02 DE=-1.06D-03 OVMax= 1.50D-02 Cycle 5 Pass 1 IDiag 1: E= -55.5702421906976 Delta-E= -0.000113547573 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -55.5702421906976 IErMin= 5 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.617D-02-0.109D-01-0.405D-01-0.504D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.615D-02-0.108D-01-0.404D-01-0.503D-01 0.110D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=8.03D-05 MaxDP=1.39D-03 DE=-1.14D-04 OVMax= 1.33D-03 Cycle 6 Pass 1 IDiag 1: E= -55.5702458786746 Delta-E= -0.000003687977 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -55.5702458786746 IErMin= 6 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 Coeff: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.61D-05 MaxDP=4.22D-04 DE=-3.69D-06 OVMax= 4.64D-04 Cycle 7 Pass 1 IDiag 1: E= -55.5702462908824 Delta-E= -0.000000412208 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -55.5702462908824 IErMin= 7 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 Coeff-Com: 0.125D+01 Coeff: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 Coeff: 0.125D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.88D-05 DE=-4.12D-07 OVMax= 1.16D-04 Cycle 8 Pass 1 IDiag 1: E= -55.5702463072673 Delta-E= -0.000000016385 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -55.5702463072673 IErMin= 8 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 5.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 Coeff-Com: -0.200D+00 0.120D+01 Coeff: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 Coeff: -0.200D+00 0.120D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=1.29D-05 DE=-1.64D-08 OVMax= 1.74D-05 Cycle 9 Pass 1 IDiag 1: E= -55.5702463077344 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -55.5702463077344 IErMin= 9 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 Coeff-Com: 0.193D-02-0.189D+00 0.118D+01 Coeff: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 Coeff: 0.193D-02-0.189D+00 0.118D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.23D-06 DE=-4.67D-10 OVMax= 3.29D-06 Cycle 10 Pass 1 IDiag 1: E= -55.5702463077558 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -55.5702463077558 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 9.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 Coeff-Com: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 Coeff: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 Coeff: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=5.77D-07 DE=-2.15D-11 OVMax= 9.35D-07 Cycle 11 Pass 1 IDiag 1: E= -55.5702463077577 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -55.5702463077577 IErMin=11 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 6.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 Coeff-Com: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 Coeff: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 Coeff: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=1.00D-07 DE=-1.90D-12 OVMax= 1.67D-07 SCF Done: E(ROHF) = -55.5702463078 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.544167982315D+01 PE=-1.454772681383D+02 EE= 2.695127633925D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 9.0 (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= 2.97D-02 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 9.90D-05 Largest core mixing into a valence orbital is 2.63D-05 Largest valence mixing into a core orbital is 1.24D-04 Largest core mixing into a valence orbital is 4.43D-05 Range of M.O.s used for correlation: 2 41 NBasis= 41 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 40 NOA= 4 NOB= 3 NVA= 36 NVB= 37 Singles contribution to E2= -0.2823732816D-02 Leave Link 801 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421573507 LASXX= 30213 LTotXX= 30213 LenRXX= 63640 LTotAB= 33427 MaxLAS= 110560 LenRXY= 0 NonZer= 93853 LenScr= 720896 LnRSAI= 110560 LnScr1= 720896 LExtra= 0 Total= 1615992 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 4 MOrb= 3 LenV= 13421573507 LASXX= 23836 LTotXX= 23836 LenRXX= 45274 LTotAB= 21438 MaxLAS= 82920 LenRXY= 0 NonZer= 69110 LenScr= 720896 LnRSAI= 82920 LnScr1= 720896 LExtra= 0 Total= 1569986 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.7824840118D-02 E2= -0.2416895584D-01 alpha-beta T2 = 0.3760254331D-01 E2= -0.1206954284D+00 beta-beta T2 = 0.3477664956D-02 E2= -0.1071331384D-01 ANorm= 0.1024853532D+01 E2 = -0.1584014309D+00 EUMP2 = -0.55728647738643D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.55570246308D+02 E(PMP2)= -0.55728647739D+02 Leave Link 804 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=1195296. 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= 861 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.19173926D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0972706D-02 conv= 1.00D-05. RLE energy= -0.1557610412 E3= -0.16496660D-01 EROMP3= -0.55745144399D+02 E4(SDQ)= -0.21181284D-02 ROMP4(SDQ)= -0.55747262527D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15571475 E(Corr)= -55.725961061 NORM(A)= 0.10238921D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4580339D-01 conv= 1.00D-05. RLE energy= -0.1584151175 DE(Corr)= -0.17191290 E(CORR)= -55.742159205 Delta=-1.62D-02 NORM(A)= 0.10247349D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2925149D-01 conv= 1.00D-05. RLE energy= -0.1659498345 DE(Corr)= -0.17255014 E(CORR)= -55.742796444 Delta=-6.37D-04 NORM(A)= 0.10276676D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.0883590D-02 conv= 1.00D-05. RLE energy= -0.1883235247 DE(Corr)= -0.17445828 E(CORR)= -55.744704593 Delta=-1.91D-03 NORM(A)= 0.10398620D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.2300393D-02 conv= 1.00D-05. RLE energy= -0.1764020011 DE(Corr)= -0.18035421 E(CORR)= -55.750600517 Delta=-5.90D-03 NORM(A)= 0.10328974D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.0391745D-03 conv= 1.00D-05. RLE energy= -0.1776532490 DE(Corr)= -0.17729667 E(CORR)= -55.747542974 Delta= 3.06D-03 NORM(A)= 0.10336307D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.8325210D-04 conv= 1.00D-05. RLE energy= -0.1776360510 DE(Corr)= -0.17763970 E(CORR)= -55.747886010 Delta=-3.43D-04 NORM(A)= 0.10336202D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.7023478D-04 conv= 1.00D-05. RLE energy= -0.1776327013 DE(Corr)= -0.17763500 E(CORR)= -55.747881309 Delta= 4.70D-06 NORM(A)= 0.10336156D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1186321D-04 conv= 1.00D-05. RLE energy= -0.1776331027 DE(Corr)= -0.17763278 E(CORR)= -55.747879091 Delta= 2.22D-06 NORM(A)= 0.10336155D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.4370406D-05 conv= 1.00D-05. RLE energy= -0.1776334692 DE(Corr)= -0.17763314 E(CORR)= -55.747879447 Delta=-3.56D-07 NORM(A)= 0.10336158D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.1184767D-05 conv= 1.00D-05. RLE energy= -0.1776334773 DE(Corr)= -0.17763334 E(CORR)= -55.747879647 Delta=-2.00D-07 NORM(A)= 0.10336160D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.7381844D-06 conv= 1.00D-05. RLE energy= -0.1776334384 DE(Corr)= -0.17763343 E(CORR)= -55.747879737 Delta=-9.05D-08 NORM(A)= 0.10336160D+01 CI/CC converged in 12 iterations to DelEn=-9.05D-08 Conv= 1.00D-07 ErrA1= 9.74D-06 Conv= 1.00D-05 Largest amplitude= 2.93D-02 Time for triples= 849.83 seconds. T4(CCSD)= -0.41358174D-02 T5(CCSD)= 0.12622363D-03 CCSD(T)= -0.55751889331D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1027.6 (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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 2-B1. Alpha occ. eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 Alpha virt. eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 Alpha virt. eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917 Alpha virt. eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999 Alpha virt. eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481 Alpha virt. eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576 Alpha virt. eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773 Alpha virt. eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272 Alpha virt. eigenvalues -- 3.46725 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 1 1 N 1S 0.99749 -0.19555 0.00000 -0.08099 0.00000 2 2S 0.01681 0.42252 0.00000 0.18772 0.00000 3 3S -0.01057 0.34263 0.00000 0.35780 0.00000 4 4S -0.00409 0.00846 0.00000 0.10350 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.63428 6 5PY 0.00000 0.00000 0.46204 0.00000 0.00000 7 5PZ -0.00227 -0.10176 0.00000 0.51151 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46246 9 6PY 0.00000 0.00000 0.19708 0.00000 0.00000 10 6PZ 0.00229 0.00273 0.00000 0.32799 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05826 12 7PY 0.00000 0.00000 0.00097 0.00000 0.00000 13 7PZ 0.00075 -0.00236 0.00000 0.04405 0.00000 14 8D 0 0.00021 0.00430 0.00000 -0.01899 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01958 16 8D-1 0.00000 0.00000 -0.03544 0.00000 0.00000 17 8D+2 -0.00054 -0.00596 0.00000 0.00552 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00006 -0.00485 0.00000 -0.01793 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02804 21 9D-1 0.00000 0.00000 0.01673 0.00000 0.00000 22 9D+2 0.00046 0.01185 0.00000 -0.00416 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00008 0.22580 0.33288 -0.18646 0.00000 25 2S 0.00463 0.01487 0.14119 -0.08869 0.00000 26 3S 0.00050 0.00143 0.01018 -0.01023 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 28 4PY 0.00060 -0.03209 -0.01424 0.01961 0.00000 29 4PZ -0.00045 0.01931 0.02471 0.00393 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 31 5PY -0.00141 -0.00179 -0.01139 0.00593 0.00000 32 5PZ 0.00129 -0.00474 0.00537 0.00939 0.00000 33 3 H 1S 0.00008 0.22580 -0.33288 -0.18646 0.00000 34 2S 0.00463 0.01487 -0.14119 -0.08869 0.00000 35 3S 0.00050 0.00143 -0.01018 -0.01023 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 37 4PY -0.00060 0.03209 -0.01424 -0.01961 0.00000 38 4PZ -0.00045 0.01931 -0.02471 0.00393 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 40 5PY 0.00141 0.00179 -0.01139 -0.00593 0.00000 41 5PZ 0.00129 -0.00474 -0.00537 0.00939 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 1 1 N 1S -0.02967 0.00000 -0.00672 0.00000 0.06003 2 2S 0.05014 0.00000 -0.04956 0.00000 -0.22085 3 3S 0.34705 0.00000 0.47945 0.00000 0.42144 4 4S 1.84237 0.00000 2.91499 0.00000 4.50937 5 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 6 5PY 0.00000 -0.06823 0.00000 0.00000 0.00000 7 5PZ -0.05236 0.00000 0.16612 0.00000 0.06069 8 6PX 0.00000 0.00000 0.00000 -0.21485 0.00000 9 6PY 0.00000 -0.18489 0.00000 0.00000 0.00000 10 6PZ -0.17143 0.00000 -0.01835 0.00000 -0.36527 11 7PX 0.00000 0.00000 0.00000 1.36759 0.00000 12 7PY 0.00000 -0.96071 0.00000 0.00000 0.00000 13 7PZ -0.29658 0.00000 -1.86337 0.00000 -0.22025 14 8D 0 0.00242 0.00000 -0.01863 0.00000 0.01306 15 8D+1 0.00000 0.00000 0.00000 0.02333 0.00000 16 8D-1 0.00000 0.00100 0.00000 0.00000 0.00000 17 8D+2 0.00118 0.00000 0.00388 0.00000 -0.00211 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00003 0.00000 0.09581 0.00000 -0.06848 20 9D+1 0.00000 0.00000 0.00000 -0.10567 0.00000 21 9D-1 0.00000 0.03641 0.00000 0.00000 0.00000 22 9D+2 -0.02642 0.00000 -0.05217 0.00000 -0.09705 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00927 -0.00623 -0.03303 0.00000 0.00639 25 2S -0.47447 0.48263 -1.23593 0.00000 -1.22930 26 3S -1.05530 3.21314 -0.68234 0.00000 -1.10547 27 4PX 0.00000 0.00000 0.00000 0.00735 0.00000 28 4PY -0.00337 0.00242 0.02579 0.00000 0.02497 29 4PZ 0.00194 -0.00529 -0.01540 0.00000 -0.01768 30 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000 31 5PY 0.08775 -0.11645 0.18833 0.00000 0.39148 32 5PZ -0.08338 0.12614 0.00041 0.00000 -0.49161 33 3 H 1S -0.00927 0.00623 -0.03303 0.00000 0.00639 34 2S -0.47447 -0.48263 -1.23593 0.00000 -1.22930 35 3S -1.05530 -3.21314 -0.68234 0.00000 -1.10547 36 4PX 0.00000 0.00000 0.00000 0.00735 0.00000 37 4PY 0.00337 0.00242 -0.02579 0.00000 -0.02497 38 4PZ 0.00194 0.00529 -0.01540 0.00000 -0.01768 39 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000 40 5PY -0.08775 -0.11645 -0.18833 0.00000 -0.39148 41 5PZ -0.08338 -0.12614 0.00041 0.00000 -0.49161 11 12 13 14 15 (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917 1 1 N 1S 0.00000 0.00000 -0.02788 0.00000 -0.00009 2 2S 0.00000 0.00000 0.03939 0.00000 0.02135 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0.00000 24 2 H 1S -0.11220 -0.10276 -0.10379 0.00000 -0.04648 25 2S -2.35379 -0.25800 -1.77327 0.00000 -1.43007 26 3S -3.02639 1.01320 -0.29323 0.00000 -0.36127 27 4PX 0.00000 0.00000 0.00000 -0.00703 0.00000 28 4PY 0.02533 0.00562 0.00206 0.00000 0.03766 29 4PZ -0.01357 0.00208 -0.02031 0.00000 -0.00253 30 5PX 0.00000 0.00000 0.00000 1.17904 0.00000 31 5PY 0.40869 -0.54770 -0.55418 0.00000 0.26000 32 5PZ -0.37727 0.60637 -0.32491 0.00000 0.86657 33 3 H 1S 0.11220 0.10276 -0.10379 0.00000 -0.04648 34 2S 2.35379 0.25800 -1.77327 0.00000 -1.43007 35 3S 3.02639 -1.01320 -0.29323 0.00000 -0.36127 36 4PX 0.00000 0.00000 0.00000 0.00703 0.00000 37 4PY 0.02533 0.00562 -0.00206 0.00000 -0.03766 38 4PZ 0.01357 -0.00208 -0.02031 0.00000 -0.00253 39 5PX 0.00000 0.00000 0.00000 -1.17904 0.00000 40 5PY 0.40869 -0.54770 0.55418 0.00000 -0.26000 41 5PZ 0.37727 -0.60637 -0.32491 0.00000 0.86657 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.39947 0.52763 0.59440 0.61481 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4PZ -0.00056 0.00477 0.00324 0.00006 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00044 40 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000 41 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000 6 7 8 9 10 6 5PY 0.42696 7 5PZ 0.00000 0.54400 8 6PX 0.00000 0.00000 0.21387 9 6PY 0.09510 0.00000 0.00000 0.07768 10 6PZ 0.00000 0.17491 0.00000 0.00000 0.21518 11 7PX 0.00000 0.00000 0.01573 0.00000 0.00000 12 7PY 0.00013 0.00000 0.00000 0.00022 0.00000 13 7PZ 0.00000 0.00651 0.00000 0.00000 0.01687 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 2 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635 25 2S 0.01459 0.00850 0.00000 0.01968 0.01666 26 3S 0.00015 0.00014 0.00000 0.00032 0.00044 27 4PX 0.00000 0.00000 0.00301 0.00000 0.00000 28 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273 29 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046 30 5PX 0.00000 0.00000 0.00096 0.00000 0.00000 31 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084 32 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310 33 3 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635 34 2S 0.01459 0.00850 0.00000 0.01968 0.01666 35 3S 0.00015 0.00014 0.00000 0.00032 0.00044 36 4PX 0.00000 0.00000 0.00301 0.00000 0.00000 37 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273 38 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046 39 5PX 0.00000 0.00000 0.00096 0.00000 0.00000 40 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084 41 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310 11 12 13 14 15 11 7PX 0.00339 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00389 14 8D 0 0.00000 0.00000 0.00000 0.00076 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00038 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 0.00033 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028 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 2 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000 25 2S 0.00000 0.00010 0.00243 0.00001 0.00000 26 3S 0.00000 0.00000 0.00016 0.00000 0.00000 27 4PX 0.00017 0.00000 0.00000 0.00000 0.00009 28 4PY 0.00000 0.00000 0.00006 0.00022 0.00000 29 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 30 5PX 0.00012 0.00000 0.00000 0.00000 0.00001 31 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000 32 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000 33 3 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000 34 2S 0.00000 0.00010 0.00243 0.00001 0.00000 35 3S 0.00000 0.00000 0.00016 0.00000 0.00000 36 4PX 0.00017 0.00000 0.00000 0.00000 0.00009 37 4PY 0.00000 0.00000 0.00006 0.00022 0.00000 38 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000 39 5PX 0.00012 0.00000 0.00000 0.00000 0.00001 40 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000 41 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000 16 17 18 19 20 16 8D-1 0.00251 17 8D+2 0.00000 0.00013 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00069 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079 21 9D-1 -0.00061 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 25 2S 0.00038 0.00003 0.00000 0.00005 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 28 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 29 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 31 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000 32 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000 33 3 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 34 2S 0.00038 0.00003 0.00000 0.00005 0.00000 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 37 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 38 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 40 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000 41 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000 21 22 23 24 25 21 9D-1 0.00056 22 9D+2 0.00000 0.00032 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S -0.00432 -0.00165 0.00000 0.39313 25 2S -0.00067 -0.00010 0.00000 0.09163 0.05609 26 3S 0.00000 0.00000 0.00000 0.00341 0.00335 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00003 0.00021 0.00000 0.00000 0.00000 29 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00007 0.00003 0.00000 0.00000 0.00000 32 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000 33 3 H 1S -0.00432 -0.00165 0.00000 -0.00481 -0.01515 34 2S -0.00067 -0.00010 0.00000 -0.01515 -0.01352 35 3S 0.00000 0.00000 0.00000 -0.00054 -0.00057 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00003 0.00021 0.00000 0.00157 0.00007 38 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00007 0.00003 0.00000 -0.00215 -0.00121 41 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00042 27 4PX 0.00000 0.00036 28 4PY 0.00000 0.00000 0.00323 29 4PZ 0.00000 0.00000 0.00000 0.00200 30 5PX 0.00000 0.00003 0.00000 0.00000 0.00001 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000 33 3 H 1S -0.00054 0.00000 0.00157 0.00000 0.00000 34 2S -0.00057 0.00000 0.00007 0.00000 0.00000 35 3S 0.00001 0.00000 0.00001 0.00000 0.00000 36 4PX 0.00000 0.00001 0.00000 0.00000 0.00001 37 4PY 0.00001 0.00000 0.00049 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 39 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 40 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 31 32 33 34 35 31 5PY 0.00034 32 5PZ 0.00000 0.00028 33 3 H 1S -0.00215 0.00000 0.39313 34 2S -0.00121 0.00000 0.09163 0.05609 35 3S -0.00002 0.00000 0.00341 0.00335 0.00042 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00009 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00036 37 4PY 0.00000 0.00323 38 4PZ 0.00000 0.00000 0.00200 39 5PX 0.00003 0.00000 0.00000 0.00001 40 5PY 0.00000 0.00031 0.00000 0.00000 0.00034 41 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000 41 41 5PZ 0.00028 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99907 0.99953 0.99953 0.00000 2 2S 0.82672 0.41336 0.41336 0.00000 3 3S 0.79935 0.39968 0.39968 0.00000 4 4S 0.03818 0.01909 0.01909 0.00000 5 5PX 0.56638 0.56638 0.00000 0.56638 6 5PY 0.72158 0.36079 0.36079 0.00000 7 5PZ 0.85839 0.42919 0.42919 0.00000 8 6PX 0.39070 0.39070 0.00000 0.39070 9 6PY 0.33739 0.16869 0.16869 0.00000 10 6PZ 0.54810 0.27405 0.27405 0.00000 11 7PX 0.02499 0.02499 0.00000 0.02499 12 7PY 0.00086 0.00043 0.00043 0.00000 13 7PZ 0.04056 0.02028 0.02028 0.00000 14 8D 0 0.00220 0.00110 0.00110 0.00000 15 8D+1 0.00086 0.00086 0.00000 0.00086 16 8D-1 0.01555 0.00778 0.00778 0.00000 17 8D+2 0.00165 0.00083 0.00083 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00221 0.00110 0.00110 0.00000 20 9D+1 0.00145 0.00145 0.00000 0.00145 21 9D-1 -0.00943 -0.00471 -0.00471 0.00000 22 9D+2 -0.00287 -0.00144 -0.00144 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.73590 0.36795 0.36795 0.00000 25 2S 0.12423 0.06211 0.06211 0.00000 26 3S 0.00204 0.00102 0.00102 0.00000 27 4PX 0.00621 0.00621 0.00000 0.00621 28 4PY 0.02628 0.01314 0.01314 0.00000 29 4PZ 0.01915 0.00957 0.00957 0.00000 30 5PX 0.00160 0.00160 0.00000 0.00160 31 5PY -0.00579 -0.00290 -0.00290 0.00000 32 5PZ 0.00845 0.00422 0.00422 0.00000 33 3 H 1S 0.73590 0.36795 0.36795 0.00000 34 2S 0.12423 0.06211 0.06211 0.00000 35 3S 0.00204 0.00102 0.00102 0.00000 36 4PX 0.00621 0.00621 0.00000 0.00621 37 4PY 0.02628 0.01314 0.01314 0.00000 38 4PZ 0.01915 0.00957 0.00957 0.00000 39 5PX 0.00160 0.00160 0.00000 0.00160 40 5PY -0.00579 -0.00290 -0.00290 0.00000 41 5PZ 0.00845 0.00422 0.00422 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 6.526930 0.318472 0.318472 2 H 0.318472 0.653472 -0.053882 3 H 0.318472 -0.053882 0.653472 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.969669 0.007355 0.007355 2 H 0.007355 0.000420 0.000036 3 H 0.007355 0.000036 0.000420 Mulliken charges and spin densities: 1 2 1 N -0.163875 0.984379 2 H 0.081937 0.007810 3 H 0.081937 0.007810 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 Electronic spatial extent (au): = 22.0593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9066 Tot= 1.9066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1628 YY= -5.5609 ZZ= -7.6307 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3780 YY= 1.2239 ZZ= -0.8460 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8739 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4428 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.7435 YYYY= -9.3600 ZZZZ= -11.4352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9612 XXZZ= -3.0580 YYZZ= -3.1309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.514065668132D+00 E-N=-1.454772682603D+02 KE= 5.544167982315D+01 Symmetry A1 KE= 5.112716983096D+01 Symmetry A2 KE= 6.872884461522D-34 Symmetry B1 KE= 1.704606232272D+00 Symmetry B2 KE= 2.609903759918D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.606611 22.135364 2 (A1)--O -1.156260 1.843984 3 (B2)--O -0.642355 1.304952 4 (A1)--O -0.507566 1.584237 5 (B1)--O -0.504197 1.704606 6 (A1)--V 0.034664 0.098267 7 (B2)--V 0.058230 0.088431 8 (A1)--V 0.153912 0.268231 9 (B1)--V 0.154369 0.257532 10 (A1)--V 0.197740 0.452849 11 (B2)--V 0.205054 0.253455 12 (B2)--V 0.282494 0.699191 13 (A1)--V 0.307990 0.498831 14 (A2)--V 0.365607 0.433955 15 (A1)--V 0.369165 0.599604 16 (B1)--V 0.399475 0.555337 17 (B2)--V 0.527626 0.616170 18 (A1)--V 0.594403 1.172071 19 (B2)--V 0.614811 0.793484 20 (B2)--V 0.689987 1.289227 21 (A1)--V 0.722401 0.991749 22 (B1)--V 0.790724 0.998655 23 (A2)--V 0.857417 1.008690 24 (A1)--V 0.870552 1.120799 25 (A1)--V 1.104806 2.216570 26 (B2)--V 1.195013 2.297810 27 (B1)--V 1.198964 2.962009 28 (A1)--V 1.285029 2.774064 29 (B2)--V 1.812698 2.580804 30 (A2)--V 1.825758 2.243659 31 (B1)--V 1.938380 2.362770 32 (A1)--V 2.056882 2.592458 33 (B2)--V 2.142758 2.725364 34 (A1)--V 2.260065 3.211300 35 (B2)--V 2.347730 3.773284 36 (A1)--V 2.405072 3.723517 37 (B1)--V 2.638592 3.459675 38 (A2)--V 2.701608 3.525319 39 (A1)--V 2.819574 3.602921 40 (A1)--V 3.142718 4.544129 41 (B2)--V 3.467249 4.830285 Total kinetic energy from orbitals= 5.714628605543D+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 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.107040 -1.053195 -1.053844 2 Atom -0.011314 0.029130 -0.017816 3 Atom -0.011314 0.029130 -0.017816 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.092731 3 Atom 0.000000 0.000000 0.092731 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0538 -40.644 -14.503 -13.558 0.0000 0.0000 1.0000 1 N(14) Bbb -1.0532 -40.619 -14.494 -13.549 0.0000 1.0000 0.0000 Bcc 2.1070 81.264 28.997 27.107 1.0000 0.0000 0.0000 Baa -0.0900 -48.019 -17.134 -16.017 0.0000 0.6143 0.7891 2 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 -0.6143 Baa -0.0900 -48.019 -17.134 -16.017 0.0000 -0.6143 0.7891 3 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 0.6143 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2N1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312 8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B 1\HF=-55.5702463\MP2=-55.7286477\MP3=-55.7451444\PUHF=-55.5702463\PMP2 -0=-55.7286477\MP4SDQ=-55.7472625\CCSD=-55.7478797\CCSD(T)=-55.7518893 \RMSD=8.658e-09\PG=C02V [C2(N1),SGV(H2)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 17 minutes 47.1 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:15:21 2019.