Entering Gaussian System, Link 0=g09 Input=H2O2.inp Output=H2O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-307.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 308. 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,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 18:33:27 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 AA H 1 AH4 2 H4AA H 2 AH4 1 H4AA 3 H4AAH8 0 Variables: AA 1.44583 AH4 0.96725 H4AA 100.44937 H4AAH8 112.3368 NAtoms= 4 NQM= 4 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 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445828 3 1 0 0.951208 0.000000 -0.175427 4 1 0 -0.361507 0.879834 1.621254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445828 0.000000 3 H 0.967249 1.879697 0.000000 4 H 1.879697 0.967249 2.392779 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.722914 -0.058843 2 8 0 0.000000 -0.722914 -0.058843 3 1 0 0.790147 0.898341 0.470745 4 1 0 -0.790147 -0.898341 0.470745 --------------------------------------------------------------------- Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 Leave Link 202 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 68 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 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 O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.366109326451 -0.111197460254 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.366109326451 -0.111197460254 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 12 S 6 bf 32 - 32 0.000000000000 -1.366109326451 -0.111197460254 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 13 S 1 bf 33 - 33 0.000000000000 -1.366109326451 -0.111197460254 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.366109326451 -0.111197460254 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.366109326451 -0.111197460254 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.366109326451 -0.111197460254 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.366109326451 -0.111197460254 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.366109326451 -0.111197460254 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.366109326451 -0.111197460254 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.366109326451 -0.111197460254 0.1428000000D+01 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 1.493160871794 1.697617594760 0.889579682035 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 1.493160871794 1.697617594760 0.889579682035 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 1.493160871794 1.697617594760 0.889579682035 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 1.493160871794 1.697617594760 0.889579682035 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 1.493160871794 1.697617594760 0.889579682035 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 1.493160871794 1.697617594760 0.889579682035 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 -1.493160871794 -1.697617594760 0.889579682035 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 28 S 1 bf 76 - 76 -1.493160871794 -1.697617594760 0.889579682035 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 -1.493160871794 -1.697617594760 0.889579682035 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 -1.493160871794 -1.697617594760 0.889579682035 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 -1.493160871794 -1.697617594760 0.889579682035 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 -1.493160871794 -1.697617594760 0.889579682035 0.1057000000D+01 0.1000000000D+01 There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 44 symmetry adapted basis functions of A symmetry. There are 44 symmetry adapted basis functions of B symmetry. 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 18:33:27 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. One-electron integral symmetry used in STVInt NBasis= 88 RedAO= T EigKep= 2.11D-03 NBF= 44 44 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44 Leave Link 302 at Wed Mar 27 18:33:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 18:33:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -150.934634817755 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Mar 27 18:33:28 2019, MaxMem= 33554432 cpu: 0.1 (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=11567156. IVT= 50002 IEndB= 50002 NGot= 33554432 MDV= 25823571 LenX= 25823571 LenY= 25813130 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -150.773366759848 DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.773366759848 IErMin= 1 ErrMin= 3.81D-02 ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.584 Goal= None Shift= 0.000 GapD= 0.584 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=2.73D-02 OVMax= 6.29D-02 Cycle 2 Pass 1 IDiag 1: E= -150.827210676466 Delta-E= -0.053843916618 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.827210676466 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 2.19D-01 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.109D+00 0.891D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.981D-01 0.902D+00 Gap= 0.652 Goal= None Shift= 0.000 RMSDP=8.23D-04 MaxDP=1.56D-02 DE=-5.38D-02 OVMax= 2.47D-02 Cycle 3 Pass 1 IDiag 1: E= -150.834903737929 Delta-E= -0.007693061463 Rises=F Damp=F DIIS: error= 4.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.834903737929 IErMin= 3 ErrMin= 4.83D-03 ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 Coeff-Com: -0.208D-01 0.235D+00 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.224D+00 0.796D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=3.03D-03 DE=-7.69D-03 OVMax= 8.30D-03 Cycle 4 Pass 1 IDiag 1: E= -150.836072145712 Delta-E= -0.001168407783 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.836072145712 IErMin= 4 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: -0.155D-02-0.137D-01 0.136D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-02-0.137D-01 0.135D-01 0.100D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=5.28D-04 DE=-1.17D-03 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: E= -150.836091242423 Delta-E= -0.000019096711 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.836091242423 IErMin= 5 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.164D-02-0.153D-01-0.579D-01-0.160D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D-02-0.153D-01-0.578D-01-0.160D+00 0.123D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.47D-04 DE=-1.91D-05 OVMax= 6.98D-04 Cycle 6 Pass 1 IDiag 1: E= -150.836094096907 Delta-E= -0.000002854484 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -150.836094096907 IErMin= 6 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01 Coeff: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=4.83D-05 DE=-2.85D-06 OVMax= 1.84D-04 Cycle 7 Pass 1 IDiag 1: E= -150.836094244246 Delta-E= -0.000000147339 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -150.836094244246 IErMin= 7 ErrMin= 4.31D-06 ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00 Coeff-Com: 0.129D+01 Coeff: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00 Coeff: 0.129D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=6.96D-06 DE=-1.47D-07 OVMax= 4.29D-05 Cycle 8 Pass 1 IDiag 1: E= -150.836094249752 Delta-E= -0.000000005506 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -150.836094249752 IErMin= 8 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00 Coeff-Com: -0.803D+00 0.170D+01 Coeff: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00 Coeff: -0.803D+00 0.170D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=4.78D-06 DE=-5.51D-09 OVMax= 2.94D-05 Cycle 9 Pass 1 IDiag 1: E= -150.836094250938 Delta-E= -0.000000001186 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -150.836094250938 IErMin= 9 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02 Coeff-Com: 0.236D+00-0.830D+00 0.160D+01 Coeff: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02 Coeff: 0.236D+00-0.830D+00 0.160D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.77D-06 DE=-1.19D-09 OVMax= 1.20D-05 Cycle 10 Pass 1 IDiag 1: E= -150.836094251086 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -150.836094251086 IErMin=10 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01 Coeff-Com: 0.191D-01 0.332D-01-0.445D+00 0.140D+01 Coeff: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01 Coeff: 0.191D-01 0.332D-01-0.445D+00 0.140D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=5.70D-07 DE=-1.48D-10 OVMax= 3.71D-06 Cycle 11 Pass 1 IDiag 1: E= -150.836094251098 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -150.836094251098 IErMin=11 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02 Coeff-Com: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01 Coeff: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02 Coeff: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=7.20D-08 DE=-1.13D-11 OVMax= 4.27D-07 SCF Done: E(ROHF) = -150.836094251 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.506124857152D+02 PE=-4.321748842857D+02 EE= 9.382307670540D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 18:33:29 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 88 NOA= 9 NOB= 9 NVA= 79 NVB= 79 Singles contribution to E2= -0.5016971279D-14 Leave Link 801 at Wed Mar 27 18:33:30 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33161516 LASXX= 1416758 LTotXX= 1416758 LenRXX= 2897094 LTotAB= 1480336 MaxLAS= 2185920 LenRXY= 0 NonZer= 4313852 LenScr= 6881280 LnRSAI= 2185920 LnScr1= 3932160 LExtra= 0 Total= 15896454 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (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= 9 LenV= 33161516 LASXX= 1416758 LTotXX= 1416758 LenRXX= 2611318 LTotAB= 1194560 MaxLAS= 2185920 LenRXY= 0 NonZer= 4028076 LenScr= 6553600 LnRSAI= 2185920 LnScr1= 3932160 LExtra= 0 Total= 15282998 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (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 = 0.1540181499D-01 E2= -0.6452873717D-01 alpha-beta T2 = 0.9048051588D-01 E2= -0.3935185795D+00 beta-beta T2 = 0.1540181499D-01 E2= -0.6452873717D-01 ANorm= 0.1058907053D+01 E2 = -0.5225760538D+00 EUMP2 = -0.15135867030490D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.15083609425D+03 E(PMP2)= -0.15135867030D+03 Leave Link 804 at Wed Mar 27 18:33:32 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11518572. 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= 3916 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= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= 0.13226969D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0221211D-01 conv= 1.00D-05. RLE energy= -0.5124099941 E3= -0.28592177D-02 EROMP3= -0.15136152952D+03 E4(SDQ)= -0.51768218D-02 ROMP4(SDQ)= -0.15136670634D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.51220830 E(Corr)= -151.34830255 NORM(A)= 0.10558317D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.8870829D-01 conv= 1.00D-05. RLE energy= -0.5131012839 DE(Corr)= -0.51502783 E(CORR)= -151.35112208 Delta=-2.82D-03 NORM(A)= 0.10558474D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.7684575D-01 conv= 1.00D-05. RLE energy= -0.5208431858 DE(Corr)= -0.51832773 E(CORR)= -151.35442198 Delta=-3.30D-03 NORM(A)= 0.10585683D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.4462629D-01 conv= 1.00D-05. RLE energy= -0.5304422983 DE(Corr)= -0.52218344 E(CORR)= -151.35827769 Delta=-3.86D-03 NORM(A)= 0.10643824D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.5561523D-02 conv= 1.00D-05. RLE energy= -0.5293672250 DE(Corr)= -0.53050150 E(CORR)= -151.36659575 Delta=-8.32D-03 NORM(A)= 0.10637380D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.9277811D-03 conv= 1.00D-05. RLE energy= -0.5295694850 DE(Corr)= -0.52934280 E(CORR)= -151.36543705 Delta= 1.16D-03 NORM(A)= 0.10639319D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.5151210D-03 conv= 1.00D-05. RLE energy= -0.5295627916 DE(Corr)= -0.52956803 E(CORR)= -151.36566229 Delta=-2.25D-04 NORM(A)= 0.10639405D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.6615550D-04 conv= 1.00D-05. RLE energy= -0.5295689252 DE(Corr)= -0.52956971 E(CORR)= -151.36566397 Delta=-1.68D-06 NORM(A)= 0.10639431D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.7592971D-04 conv= 1.00D-05. RLE energy= -0.5295667935 DE(Corr)= -0.52956613 E(CORR)= -151.36566038 Delta= 3.58D-06 NORM(A)= 0.10639434D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.2672993D-04 conv= 1.00D-05. RLE energy= -0.5295677509 DE(Corr)= -0.52956687 E(CORR)= -151.36566112 Delta=-7.44D-07 NORM(A)= 0.10639442D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.1253573D-05 conv= 1.00D-05. RLE energy= -0.5295674522 DE(Corr)= -0.52956705 E(CORR)= -151.36566130 Delta=-1.80D-07 NORM(A)= 0.10639446D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.2808402D-05 conv= 1.00D-05. RLE energy= -0.5295675894 DE(Corr)= -0.52956750 E(CORR)= -151.36566175 Delta=-4.44D-07 NORM(A)= 0.10639447D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.2935035D-05 conv= 1.00D-05. RLE energy= -0.5295674638 DE(Corr)= -0.52956743 E(CORR)= -151.36566168 Delta= 6.63D-08 NORM(A)= 0.10639447D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.5378583D-06 conv= 1.00D-05. RLE energy= -0.5295674630 DE(Corr)= -0.52956746 E(CORR)= -151.36566172 Delta=-3.33D-08 NORM(A)= 0.10639447D+01 CI/CC converged in 14 iterations to DelEn=-3.33D-08 Conv= 1.00D-07 ErrA1= 5.54D-06 Conv= 1.00D-05 Largest amplitude= 5.93D-02 Time for triples= 58.21 seconds. T4(CCSD)= -0.19270921D-01 T5(CCSD)= 0.56609315D-03 CCSD(T)= -0.15138436654D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 18:38:46 2019, MaxMem= 33554432 cpu: 88.3 (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 (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129 Alpha occ. eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333 Alpha virt. eigenvalues -- 0.14757 0.15733 0.28306 0.55783 0.57909 Alpha virt. eigenvalues -- 0.66685 0.67584 0.75722 0.78526 0.83146 Alpha virt. eigenvalues -- 0.85193 0.86365 0.87757 0.99947 1.00530 Alpha virt. eigenvalues -- 1.28508 1.31836 1.52250 1.61750 1.68190 Alpha virt. eigenvalues -- 1.76767 1.98840 2.06878 2.07958 2.14450 Alpha virt. eigenvalues -- 2.19519 2.35824 2.41821 2.54071 2.84903 Alpha virt. eigenvalues -- 2.95100 3.45487 3.49547 3.57450 3.58435 Alpha virt. eigenvalues -- 3.72484 3.80869 3.85528 3.90126 4.00465 Alpha virt. eigenvalues -- 4.02467 4.04508 4.11904 4.19623 4.23964 Alpha virt. eigenvalues -- 4.37293 4.46565 4.50780 4.73235 4.83001 Alpha virt. eigenvalues -- 4.88114 5.18268 5.25602 5.38917 5.45815 Alpha virt. eigenvalues -- 5.57027 5.70970 5.97989 6.30523 6.30540 Alpha virt. eigenvalues -- 6.58298 6.77808 6.82638 6.84854 6.86736 Alpha virt. eigenvalues -- 6.89348 7.06454 7.06595 7.10218 7.14127 Alpha virt. eigenvalues -- 7.20458 7.27027 7.39128 7.54475 7.58766 Alpha virt. eigenvalues -- 8.00317 8.12652 11.11332 11.65180 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129 1 1 O 1S 0.69089 0.69082 -0.14251 -0.14555 0.01373 2 2S -0.00563 -0.00602 0.35109 0.35979 -0.04239 3 3S 0.03041 0.03074 0.09394 0.10178 -0.01082 4 4S 0.00177 0.00130 0.18507 0.24935 -0.07928 5 5PX 0.00087 0.00086 0.01580 0.03642 0.08679 6 5PY -0.00091 -0.00108 -0.03671 0.04528 0.10741 7 5PZ 0.00065 0.00065 0.01369 0.02066 0.17085 8 6PX -0.00062 -0.00062 0.02176 0.04917 0.10443 9 6PY 0.00031 0.00130 -0.05845 0.05318 0.14542 10 6PZ -0.00047 -0.00047 0.01929 0.02873 0.21349 11 7PX 0.00017 -0.00003 0.00217 0.01088 0.04755 12 7PY -0.00030 -0.00020 -0.01292 0.01587 0.06951 13 7PZ 0.00017 0.00003 0.00471 0.00831 0.11947 14 8D 0 0.00005 0.00004 -0.00210 0.00124 0.00277 15 8D+1 0.00000 0.00001 0.00184 0.00298 0.00534 16 8D-1 0.00001 -0.00001 0.00000 0.00094 -0.00122 17 8D+2 0.00009 0.00008 -0.00214 0.00451 0.00692 18 8D-2 0.00000 -0.00001 0.00039 0.00068 0.00241 19 9D 0 -0.00002 0.00041 -0.00639 0.00264 0.01133 20 9D+1 -0.00023 -0.00025 0.00306 0.00572 0.01131 21 9D-1 -0.00007 0.00000 -0.00164 0.00154 -0.00657 22 9D+2 -0.00020 0.00052 -0.00815 0.01017 0.01840 23 9D-2 -0.00010 -0.00002 -0.00015 0.00175 0.00387 24 10F 0 0.00002 0.00003 -0.00071 -0.00081 -0.00295 25 10F+1 -0.00001 -0.00002 0.00028 0.00027 0.00127 26 10F-1 0.00005 -0.00014 0.00221 -0.00050 -0.00199 27 10F+2 -0.00005 -0.00002 0.00055 0.00113 -0.00079 28 10F-2 -0.00001 0.00002 0.00003 0.00087 0.00110 29 10F+3 -0.00001 -0.00002 0.00033 0.00019 0.00025 30 10F-3 0.00006 -0.00017 0.00273 -0.00021 -0.00164 31 2 O 1S 0.69089 -0.69082 -0.14251 0.14555 0.01373 32 2S -0.00563 0.00602 0.35109 -0.35979 -0.04239 33 3S 0.03041 -0.03074 0.09394 -0.10178 -0.01082 34 4S 0.00177 -0.00130 0.18507 -0.24935 -0.07928 35 5PX -0.00087 0.00086 -0.01580 0.03642 -0.08679 36 5PY 0.00091 -0.00108 0.03671 0.04528 -0.10741 37 5PZ 0.00065 -0.00065 0.01369 -0.02066 0.17085 38 6PX 0.00062 -0.00062 -0.02176 0.04917 -0.10443 39 6PY -0.00031 0.00130 0.05845 0.05318 -0.14542 40 6PZ -0.00047 0.00047 0.01929 -0.02873 0.21349 41 7PX -0.00017 -0.00003 -0.00217 0.01088 -0.04755 42 7PY 0.00030 -0.00020 0.01292 0.01587 -0.06951 43 7PZ 0.00017 -0.00003 0.00471 -0.00831 0.11947 44 8D 0 0.00005 -0.00004 -0.00210 -0.00124 0.00277 45 8D+1 0.00000 0.00001 -0.00184 0.00298 -0.00534 46 8D-1 -0.00001 -0.00001 0.00000 0.00094 0.00122 47 8D+2 0.00009 -0.00008 -0.00214 -0.00451 0.00692 48 8D-2 0.00000 0.00001 0.00039 -0.00068 0.00241 49 9D 0 -0.00002 -0.00041 -0.00639 -0.00264 0.01133 50 9D+1 0.00023 -0.00025 -0.00306 0.00572 -0.01131 51 9D-1 0.00007 0.00000 0.00164 0.00154 0.00657 52 9D+2 -0.00020 -0.00052 -0.00815 -0.01017 0.01840 53 9D-2 -0.00010 0.00002 -0.00015 -0.00175 0.00387 54 10F 0 0.00002 -0.00003 -0.00071 0.00081 -0.00295 55 10F+1 0.00001 -0.00002 -0.00028 0.00027 -0.00127 56 10F-1 -0.00005 -0.00014 -0.00221 -0.00050 0.00199 57 10F+2 -0.00005 0.00002 0.00055 -0.00113 -0.00079 58 10F-2 -0.00001 -0.00002 0.00003 -0.00087 0.00110 59 10F+3 0.00001 -0.00002 -0.00033 0.00019 -0.00025 60 10F-3 -0.00006 -0.00017 -0.00273 -0.00021 0.00164 61 3 H 1S 0.00043 0.00031 0.05659 0.08290 0.10634 62 2S 0.00023 0.00054 0.04677 0.07520 0.16420 63 3S -0.00037 -0.00010 0.00070 0.00648 0.03517 64 4PX -0.00018 -0.00014 -0.00741 -0.00977 -0.00995 65 4PY -0.00008 -0.00009 -0.00253 -0.00139 0.00038 66 4PZ -0.00011 -0.00009 -0.00484 -0.00652 -0.00405 67 5PX -0.00015 -0.00027 -0.00760 -0.00883 -0.02183 68 5PY 0.00009 -0.00012 -0.00267 0.00065 0.00196 69 5PZ -0.00013 -0.00019 -0.00500 -0.00610 -0.00453 70 6D 0 0.00001 -0.00004 -0.00012 -0.00003 -0.00112 71 6D+1 -0.00007 -0.00005 0.00142 0.00217 0.00304 72 6D-1 0.00001 0.00002 0.00054 0.00024 -0.00050 73 6D+2 -0.00003 -0.00010 0.00110 0.00177 0.00313 74 6D-2 0.00001 0.00004 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-0.14859 17 8D+2 0.15789 0.40552 0.18422 -0.34720 -0.70755 18 8D-2 0.37635 0.04880 -0.63048 -0.23776 -0.13457 19 9D 0 -0.07663 0.05013 -0.17465 -0.02339 0.23115 20 9D+1 0.75219 -0.14368 0.24290 0.45497 0.17658 21 9D-1 0.01185 0.62611 0.17218 0.54725 0.08416 22 9D+2 0.08520 -0.41932 -0.03711 0.38757 0.42614 23 9D-2 -0.37873 0.07683 0.86091 0.27368 0.06876 24 10F 0 -0.18401 0.26897 -0.11524 0.05839 -0.00512 25 10F+1 0.21574 0.12720 0.08933 0.07130 0.04830 26 10F-1 0.10006 0.06005 0.04875 0.06243 -0.10377 27 10F+2 0.34031 0.27258 0.05919 0.40896 0.04001 28 10F-2 -0.07186 0.13049 0.20163 0.22529 -0.05057 29 10F+3 -0.03973 -0.08400 0.44144 0.02704 0.10653 30 10F-3 0.08218 0.11697 0.26341 0.12184 -0.10971 31 2 O 1S -0.03121 0.18736 -0.08622 -0.03164 0.09839 32 2S -0.18674 0.32022 -0.29125 0.11712 0.10014 33 3S -0.04708 -0.38356 0.11120 0.17656 -0.27563 34 4S 0.82502 -0.78345 0.56642 -0.45606 -0.67184 35 5PX 0.22896 0.02857 0.01976 -0.17314 0.01155 36 5PY 0.04399 -0.01232 0.06755 -0.07871 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0.10121 -0.30840 0.32204 0.92761 77 3S -0.01477 -0.08857 -0.08117 0.09561 0.01417 78 4PX -0.30411 0.26374 -0.13404 0.10828 0.19487 79 4PY -0.19225 -0.08380 0.16679 -0.07454 -0.07575 80 4PZ 0.11350 -0.04924 0.13834 -0.04025 -0.15826 81 5PX -0.13891 0.10153 -0.09517 0.02366 0.43181 82 5PY -0.14472 -0.07845 0.08457 -0.07729 0.28130 83 5PZ -0.03412 0.02569 0.08453 -0.02495 -0.26701 84 6D 0 0.13556 -0.09171 -0.06199 0.00108 -0.06353 85 6D+1 -0.11567 -0.11770 -0.00769 0.21195 -0.36196 86 6D-1 0.01314 0.01412 -0.10422 0.07322 -0.05407 87 6D+2 0.06012 0.25051 0.02776 -0.09002 0.17165 88 6D-2 -0.06594 -0.03394 0.12304 -0.16121 0.08590 86 87 88 V V V Eigenvalues -- 8.12652 11.11332 11.65180 1 1 O 1S 0.06851 0.94169 1.00577 2 2S 0.54802 3.20362 3.39053 3 3S 0.13533 -1.71746 -1.81249 4 4S -1.25557 1.14487 0.04980 5 5PX -0.16933 -0.23873 -0.20734 6 5PY -0.57318 -0.08637 0.08131 7 5PZ -0.11240 -0.19646 -0.11646 8 6PX 0.75657 1.64324 1.44552 9 6PY 1.40310 0.33750 0.04556 10 6PZ 0.51919 1.17617 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0.00077 0.00077 0.00000 18 8D-2 0.00031 0.00016 0.00016 0.00000 19 9D 0 0.00431 0.00215 0.00215 0.00000 20 9D+1 0.00542 0.00271 0.00271 0.00000 21 9D-1 0.00567 0.00283 0.00283 0.00000 22 9D+2 0.01463 0.00732 0.00732 0.00000 23 9D-2 0.00482 0.00241 0.00241 0.00000 24 10F 0 0.00027 0.00013 0.00013 0.00000 25 10F+1 0.00011 0.00006 0.00006 0.00000 26 10F-1 0.00037 0.00019 0.00019 0.00000 27 10F+2 0.00039 0.00020 0.00020 0.00000 28 10F-2 0.00005 0.00003 0.00003 0.00000 29 10F+3 0.00027 0.00013 0.00013 0.00000 30 10F-3 0.00048 0.00024 0.00024 0.00000 31 2 O 1S 1.96299 0.98150 0.98150 0.00000 32 2S 1.01665 0.50833 0.50833 0.00000 33 3S 0.23989 0.11995 0.11995 0.00000 34 4S 0.60753 0.30376 0.30376 0.00000 35 5PX 0.44956 0.22478 0.22478 0.00000 36 5PY 0.25978 0.12989 0.12989 0.00000 37 5PZ 0.50324 0.25162 0.25162 0.00000 38 6PX 0.75035 0.37518 0.37518 0.00000 39 6PY 0.51954 0.25977 0.25977 0.00000 40 6PZ 0.82381 0.41191 0.41191 0.00000 41 7PX 0.38956 0.19478 0.19478 0.00000 42 7PY 0.22932 0.11466 0.11466 0.00000 43 7PZ 0.46899 0.23449 0.23449 0.00000 44 8D 0 0.00040 0.00020 0.00020 0.00000 45 8D+1 0.00096 0.00048 0.00048 0.00000 46 8D-1 0.00032 0.00016 0.00016 0.00000 47 8D+2 0.00155 0.00077 0.00077 0.00000 48 8D-2 0.00031 0.00016 0.00016 0.00000 49 9D 0 0.00431 0.00215 0.00215 0.00000 50 9D+1 0.00542 0.00271 0.00271 0.00000 51 9D-1 0.00567 0.00283 0.00283 0.00000 52 9D+2 0.01463 0.00732 0.00732 0.00000 53 9D-2 0.00482 0.00241 0.00241 0.00000 54 10F 0 0.00027 0.00013 0.00013 0.00000 55 10F+1 0.00011 0.00006 0.00006 0.00000 56 10F-1 0.00037 0.00019 0.00019 0.00000 57 10F+2 0.00039 0.00020 0.00020 0.00000 58 10F-2 0.00005 0.00003 0.00003 0.00000 59 10F+3 0.00027 0.00013 0.00013 0.00000 60 10F-3 0.00048 0.00024 0.00024 0.00000 61 3 H 1S 0.25159 0.12580 0.12580 0.00000 62 2S 0.37504 0.18752 0.18752 0.00000 63 3S 0.03203 0.01602 0.01602 0.00000 64 4PX 0.01024 0.00512 0.00512 0.00000 65 4PY 0.00247 0.00124 0.00124 0.00000 66 4PZ 0.00702 0.00351 0.00351 0.00000 67 5PX 0.01630 0.00815 0.00815 0.00000 68 5PY 0.01093 0.00547 0.00547 0.00000 69 5PZ 0.02565 0.01282 0.01282 0.00000 70 6D 0 0.00202 0.00101 0.00101 0.00000 71 6D+1 0.00200 0.00100 0.00100 0.00000 72 6D-1 0.00050 0.00025 0.00025 0.00000 73 6D+2 0.00166 0.00083 0.00083 0.00000 74 6D-2 0.00098 0.00049 0.00049 0.00000 75 4 H 1S 0.25159 0.12580 0.12580 0.00000 76 2S 0.37504 0.18752 0.18752 0.00000 77 3S 0.03203 0.01602 0.01602 0.00000 78 4PX 0.01024 0.00512 0.00512 0.00000 79 4PY 0.00247 0.00124 0.00124 0.00000 80 4PZ 0.00702 0.00351 0.00351 0.00000 81 5PX 0.01630 0.00815 0.00815 0.00000 82 5PY 0.01093 0.00547 0.00547 0.00000 83 5PZ 0.02565 0.01282 0.01282 0.00000 84 6D 0 0.00202 0.00101 0.00101 0.00000 85 6D+1 0.00200 0.00100 0.00100 0.00000 86 6D-1 0.00050 0.00025 0.00025 0.00000 87 6D+2 0.00166 0.00083 0.00083 0.00000 88 6D-2 0.00098 0.00049 0.00049 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.888337 0.074493 0.325998 -0.027283 2 O 0.074493 7.888337 -0.027283 0.325998 3 H 0.325998 -0.027283 0.440324 -0.000584 4 H -0.027283 0.325998 -0.000584 0.440324 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.261545 0.000000 2 O -0.261545 0.000000 3 H 0.261545 0.000000 4 H 0.261545 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 2 O 0.000000 0.000000 Electronic spatial extent (au): = 65.6708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9244 Tot= 1.9244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3492 YY= -11.2504 ZZ= -11.4220 XY= 3.0315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3247 YY= -0.5766 ZZ= -0.7482 XY= 3.0315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1957 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5875 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0470 XYZ= 1.7539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3898 YYYY= -43.8930 ZZZZ= -10.0164 XXXY= 0.4419 XXXZ= 0.0000 YYYX= 1.1998 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9650 XXZZ= -2.8427 YYZZ= -9.4360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1583 N-N= 3.690322761405D+01 E-N=-4.321748845664D+02 KE= 1.506124857152D+02 Symmetry A KE= 7.705056662571D+01 Symmetry B KE= 7.356191908946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.626156 29.202150 2 O -20.625870 29.201525 3 O -1.473586 2.573429 4 O -1.209681 2.911579 5 O -0.711294 1.973926 6 O -0.707047 2.073451 7 O -0.606941 2.267321 8 O -0.514213 2.508457 9 O -0.483335 2.594405 10 V 0.147571 0.610838 11 V 0.157326 0.875549 12 V 0.283056 2.633899 13 V 0.557828 1.278954 14 V 0.579088 1.480761 15 V 0.666855 1.299535 16 V 0.675844 1.711075 17 V 0.757219 1.845629 18 V 0.785264 1.715563 19 V 0.831462 1.958464 20 V 0.851929 1.471810 21 V 0.863650 1.335820 22 V 0.877570 1.347384 23 V 0.999474 1.329291 24 V 1.005298 1.465169 25 V 1.285077 2.177610 26 V 1.318358 2.492637 27 V 1.522502 2.631694 28 V 1.617496 3.049706 29 V 1.681896 2.323263 30 V 1.767667 2.466298 31 V 1.988405 2.608842 32 V 2.068780 3.131986 33 V 2.079582 2.656146 34 V 2.144498 2.803775 35 V 2.195185 2.935316 36 V 2.358239 3.006786 37 V 2.418211 3.133166 38 V 2.540708 3.834682 39 V 2.849029 4.403901 40 V 2.951003 4.275348 41 V 3.454866 3.951798 42 V 3.495468 3.897823 43 V 3.574500 4.131402 44 V 3.584345 4.085657 45 V 3.724836 5.450253 46 V 3.808687 5.732563 47 V 3.855275 7.773855 48 V 3.901257 4.778542 49 V 4.004649 5.856903 50 V 4.024665 5.727117 51 V 4.045081 6.689327 52 V 4.119040 6.379612 53 V 4.196229 5.943703 54 V 4.239642 4.946817 55 V 4.372928 5.674740 56 V 4.465647 6.768342 57 V 4.507800 6.167766 58 V 4.732349 7.748879 59 V 4.830009 7.674776 60 V 4.881136 7.623884 61 V 5.182680 7.642148 62 V 5.256023 7.322353 63 V 5.389171 6.672931 64 V 5.458145 6.829461 65 V 5.570275 6.959743 66 V 5.709699 6.644400 67 V 5.979890 7.013014 68 V 6.305231 8.013482 69 V 6.305398 7.896615 70 V 6.582979 8.823300 71 V 6.778076 9.127800 72 V 6.826382 9.354768 73 V 6.848535 9.337872 74 V 6.867360 10.642588 75 V 6.893479 9.062141 76 V 7.064540 8.440918 77 V 7.065947 8.630191 78 V 7.102178 9.372380 79 V 7.141271 9.138544 80 V 7.204576 10.261959 81 V 7.270271 9.592837 82 V 7.391281 10.439219 83 V 7.544749 9.618558 84 V 7.587663 9.829565 85 V 8.003173 10.726899 86 V 8.126519 10.727257 87 V 11.113319 27.046915 88 V 11.651803 29.642449 Total kinetic energy from orbitals= 1.506124857152D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 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 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 18:38:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2O2\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, 1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44 937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.83 60943\MP2=-151.3586703\MP3=-151.3615295\PUHF=-150.8360943\PMP2-0=-151. 3586703\MP4SDQ=-151.3667063\CCSD=-151.3656617\CCSD(T)=-151.3843665\RMS D=6.869e-09\PG=C02 [X(H2O2)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 32.7 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 18:38:46 2019.