Entering Gaussian System, Link 0=g09 Input=cyclopentadiene_CCSDT.inp Output=cyclopentadiene_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145071/Gau-5743.inp" -scrdir="/mnt/beegfs/tmpdir/1145071/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5744. 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 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------- #p CCSD(T)/cc-pvdz pop=full unit=au ----------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=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 Tue Nov 3 17:09:38 2020, MaxMem= 0 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------------- cyclopentadiene --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -2.33113 C 0. 2.22209 -0.56871 C 0. -2.22209 -0.56871 C 0. 1.38514 1.83773 C 0. -1.38514 1.83773 H 1.66131 0. -3.56414 H -1.66131 0. -3.56414 H 0. 4.1655 -1.18117 H 0. -4.1655 -1.18117 H 0. 2.54515 3.51352 H 0. -2.54515 3.51352 NAtoms= 11 NQM= 11 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 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Tue Nov 3 17:09:39 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.233581 2 6 0 0.000000 1.175880 -0.300949 3 6 0 0.000000 -1.175880 -0.300949 4 6 0 0.000000 0.732987 0.972484 5 6 0 0.000000 -0.732987 0.972484 6 1 0 0.879125 0.000000 -1.886063 7 1 0 -0.879125 0.000000 -1.886063 8 1 0 0.000000 2.204290 -0.625046 9 1 0 0.000000 -2.204290 -0.625046 10 1 0 0.000000 1.346833 1.859276 11 1 0 0.000000 -1.346833 1.859276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500832 0.000000 3 C 1.500832 2.351760 0.000000 4 C 2.324649 1.348254 2.294647 0.000000 5 C 2.324649 2.294647 1.348254 1.465974 0.000000 6 H 1.094803 2.160588 2.160588 3.079192 3.079192 7 H 1.094803 2.160588 2.160588 3.079192 3.079192 8 H 2.286746 1.078270 3.395672 2.171828 3.343606 9 H 2.286746 3.395672 1.078270 3.343606 2.171828 10 H 3.373385 2.166979 3.321243 1.078521 2.260985 11 H 3.373385 3.321243 2.166979 2.260985 1.078521 6 7 8 9 10 6 H 0.000000 7 H 1.758250 0.000000 8 H 2.687363 2.687363 0.000000 9 H 2.687363 2.687363 4.408580 0.000000 10 H 4.076075 4.076075 2.628134 4.333859 0.000000 11 H 4.076075 4.076075 4.333859 2.628134 2.693666 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.215616 2 6 0 0.000000 1.175880 0.282985 3 6 0 0.000000 -1.175880 0.282985 4 6 0 0.000000 0.732987 -0.990449 5 6 0 0.000000 -0.732987 -0.990449 6 1 0 -0.879125 0.000000 1.868098 7 1 0 0.879125 0.000000 1.868098 8 1 0 0.000000 2.204290 0.607081 9 1 0 0.000000 -2.204290 0.607081 10 1 0 0.000000 1.346833 -1.877241 11 1 0 0.000000 -1.346833 -1.877241 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311 Leave Link 202 at Tue Nov 3 17:09:40 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 140 were deleted. There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 100 basis functions, 207 primitive gaussians, 105 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 17:09:40 2020, MaxMem= 33554432 cpu: 0.4 (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= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32 Leave Link 302 at Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 15.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -193.145994198857 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 12.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=16120934. IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 30187374 LenX= 30187374 LenY= 30175908 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -192.567627731602 DIIS: error= 5.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02 ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.410 Goal= None Shift= 0.000 GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01 Cycle 2 Pass 1 IDiag 1: E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 2.43D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.256D+00 0.744D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.208D+00 0.792D+00 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02 Cycle 3 Pass 1 IDiag 1: E= -192.805976745452 Delta-E= -0.042226004135 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -192.805976745452 IErMin= 3 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 4.36D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.258D-01 0.129D+00 0.897D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.122D+00 0.902D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -192.808220136063 Delta-E= -0.002243390611 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04 ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03 Cycle 5 Pass 1 IDiag 1: E= -192.808308385289 Delta-E= -0.000088249226 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -192.808308385289 IErMin= 5 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 3.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03 Cycle 6 Pass 1 IDiag 1: E= -192.808319170745 Delta-E= -0.000010785456 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -192.808319170745 IErMin= 6 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04 Cycle 7 Pass 1 IDiag 1: E= -192.808319705694 Delta-E= -0.000000534949 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -192.808319705694 IErMin= 7 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 Coeff-Com: 0.932D+00 Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 Coeff: 0.932D+00 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04 Cycle 8 Pass 1 IDiag 1: E= -192.808319781553 Delta-E= -0.000000075859 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -192.808319781553 IErMin= 8 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 Coeff-Com: 0.139D+00 0.914D+00 Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 Coeff: 0.139D+00 0.914D+00 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: E= -192.808319784345 Delta-E= -0.000000002792 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -192.808319784345 IErMin= 9 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 Coeff-Com: -0.898D-01 0.133D+00 0.974D+00 Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 Coeff: -0.898D-01 0.133D+00 0.974D+00 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06 Cycle 10 Pass 1 IDiag 1: E= -192.808319784587 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.42D-10 OVMax= 9.56D-07 Cycle 11 Pass 1 IDiag 1: E= -192.808319784591 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -192.808319784591 IErMin=11 ErrMin= 3.08D-08 ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-3.41D-12 OVMax= 1.72D-07 SCF Done: E(RHF) = -192.808319785 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0008 KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02 Leave Link 502 at Tue Nov 3 17:12:26 2020, MaxMem= 33554432 cpu: 134.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 5.58D-05 Range of M.O.s used for correlation: 6 100 NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.10316759D+02 Leave Link 801 at Tue Nov 3 17:12:31 2020, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33150545 LASXX= 1290954 LTotXX= 1290954 LenRXX= 2629121 LTotAB= 1338167 MaxLAS= 3443180 LenRXY= 0 NonZer= 3920075 LenScr= 6488064 LnRSAI= 3443180 LnScr1= 5767168 LExtra= 0 Total= 18327533 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01 alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00 beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01 ANorm= 0.1116583825D+01 E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03 Leave Link 804 at Tue Nov 3 17:17:22 2020, MaxMem= 33554432 cpu: 290.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=16068783. 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= 5050 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= 182 NAB= 91 NAA= 0 NBB= 0. MP4(R+Q)= 0.16845891D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2140521D+00 conv= 1.00D-05. RLE energy= -0.6848121331 E3= -0.37663972D-01 EUMP3= -0.19350935855D+03 E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03 E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.68414106 E(Corr)= -193.49246085 NORM(A)= 0.11257351D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 3.8538810D-01 conv= 1.00D-05. RLE energy= -0.7059425537 DE(Corr)= -0.70237830 E(CORR)= -193.51069809 Delta=-1.82D-02 NORM(A)= 0.11366312D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2330342D-01 conv= 1.00D-05. RLE energy= -0.7068347344 DE(Corr)= -0.70545557 E(CORR)= -193.51377535 Delta=-3.08D-03 NORM(A)= 0.11388432D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 4.1543001D-02 conv= 1.00D-05. RLE energy= -0.7071705102 DE(Corr)= -0.70701257 E(CORR)= -193.51533236 Delta=-1.56D-03 NORM(A)= 0.11396164D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3035984D-02 conv= 1.00D-05. RLE energy= -0.7072614231 DE(Corr)= -0.70721121 E(CORR)= -193.51553099 Delta=-1.99D-04 NORM(A)= 0.11398109D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0874281D-03 conv= 1.00D-05. RLE energy= -0.7072208748 DE(Corr)= -0.70723784 E(CORR)= -193.51555762 Delta=-2.66D-05 NORM(A)= 0.11398150D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3933385D-03 conv= 1.00D-05. RLE energy= -0.7072346653 DE(Corr)= -0.70723755 E(CORR)= -193.51555733 Delta= 2.95D-07 NORM(A)= 0.11398245D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 6.2023027D-04 conv= 1.00D-05. RLE energy= -0.7072346632 DE(Corr)= -0.70723572 E(CORR)= -193.51555551 Delta= 1.82D-06 NORM(A)= 0.11398254D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3980832D-04 conv= 1.00D-05. RLE energy= -0.7072370036 DE(Corr)= -0.70723679 E(CORR)= -193.51555658 Delta=-1.07D-06 NORM(A)= 0.11398270D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 9.2952800D-05 conv= 1.00D-05. RLE energy= -0.7072371681 DE(Corr)= -0.70723698 E(CORR)= -193.51555677 Delta=-1.89D-07 NORM(A)= 0.11398276D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2580168D-05 conv= 1.00D-05. RLE energy= -0.7072375004 DE(Corr)= -0.70723741 E(CORR)= -193.51555720 Delta=-4.31D-07 NORM(A)= 0.11398280D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7238207D-05 conv= 1.00D-05. RLE energy= -0.7072375451 DE(Corr)= -0.70723748 E(CORR)= -193.51555727 Delta=-7.26D-08 NORM(A)= 0.11398282D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9896806D-06 conv= 1.00D-05. RLE energy= -0.7072375653 DE(Corr)= -0.70723756 E(CORR)= -193.51555734 Delta=-7.43D-08 NORM(A)= 0.11398283D+01 CI/CC converged in 13 iterations to DelEn=-7.43D-08 Conv= 1.00D-07 ErrA1= 8.99D-06 Conv= 1.00D-05 Largest amplitude= 9.75D-02 IPart= 2 IA= 6 11.89% done. IPart= 2 IA= 10 20.87% done. IPart= 2 IA= 15 31.41% done. IPart= 5 IA= 20 41.19% done. IPart= 5 IA= 25 50.23% done. IPart= 5 IA= 31 60.07% done. IPart= 5 IA= 38 70.19% done. IPart= 5 IA= 47 81.03% done. IPart= 5 IA= 57 90.21% done. Time for triples= 706.75 seconds. T4(CCSD)= -0.28966977D-01 T5(CCSD)= 0.63397535D-03 CCSD(T)= -0.19354389035D+03 Discarding MO integrals. Leave Link 913 at Tue Nov 3 22:38:13 2020, MaxMem= 33554432 cpu: 19250.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418 Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676 Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277 Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511 Alpha virt. eigenvalues -- 3.30619 3.62343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000 2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000 3 3S -0.01212 0.00156 0.00000 0.00453 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007 6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033 9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000 10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030 13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922 16 2S 0.00114 0.00396 0.00599 0.01229 0.01140 17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003 20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131 23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114 24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040 27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922 30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140 31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003 34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131 37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114 38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040 41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771 44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649 45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004 48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041 51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178 52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053 55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771 58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649 59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004 62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041 65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178 66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053 69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000 72 2S 0.00122 0.00029 0.00000 0.00050 0.00000 73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000 74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009 75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000 76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000 77 2S 0.00122 0.00029 0.00000 0.00050 0.00000 78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000 79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009 80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000 81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062 82 2S 0.00018 0.00045 0.00043 0.00024 0.00033 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051 85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008 86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062 87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051 90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008 91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054 92 2S 0.00015 0.00085 0.00051 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5PY 0.19595 51 5PZ 0.16439 52 6D 0 0.02077 53 6D+1 0.01238 54 6D-1 0.02672 55 6D+2 0.01130 56 6D-2 0.01012 57 5 C 1S 1.99866 58 2S 0.66662 59 3S 0.46850 60 4PX 0.53428 61 4PY 0.71150 62 4PZ 0.74920 63 5PX 0.44597 64 5PY 0.19595 65 5PZ 0.16439 66 6D 0 0.02077 67 6D+1 0.01238 68 6D-1 0.02672 69 6D+2 0.01130 70 6D-2 0.01012 71 6 H 1S 0.74681 72 2S 0.16243 73 3PX 0.01610 74 3PY 0.00428 75 3PZ 0.01057 76 7 H 1S 0.74681 77 2S 0.16243 78 3PX 0.01610 79 3PY 0.00428 80 3PZ 0.01057 81 8 H 1S 0.75738 82 2S 0.18993 83 3PX 0.00610 84 3PY 0.02077 85 3PZ 0.00574 86 9 H 1S 0.75738 87 2S 0.18993 88 3PX 0.00610 89 3PY 0.02077 90 3PZ 0.00574 91 10 H 1S 0.75984 92 2S 0.19060 93 3PX 0.00591 94 3PY 0.01010 95 3PZ 0.01636 96 11 H 1S 0.75984 97 2S 0.19060 98 3PX 0.00591 99 3PY 0.01010 100 3PZ 0.01636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793 2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159 3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159 4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562 5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562 6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028 7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501 8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271 9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271 10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197 11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197 7 8 9 10 11 1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239 2 C -0.021159 0.423384 0.003737 -0.033693 0.005116 3 C -0.021159 0.003737 0.423384 0.005116 -0.033693 4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528 5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226 6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197 7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197 8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153 9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954 10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099 11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044 Mulliken charges: 1 1 C 0.047326 2 C -0.104402 3 C -0.104402 4 C -0.016354 5 C -0.016354 6 H 0.059811 7 H 0.059811 8 H 0.020086 9 H 0.020086 10 H 0.017196 11 H 0.017196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.166947 2 C -0.084316 3 C -0.084316 4 C 0.000842 5 C 0.000842 Electronic spatial extent (au): = 331.7726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3311 YY= -28.7870 ZZ= -27.2737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5338 YY= 1.0102 ZZ= 2.5236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02 Symmetry A1 KE= 1.117509915607D+02 Symmetry A2 KE= 2.163114417775D+00 Symmetry B1 KE= 3.737867922802D+00 Symmetry B2 KE= 7.500985508543D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.232546 16.025252 2 (A1)--O -11.229489 16.019221 3 (B2)--O -11.228854 16.022789 4 (A1)--O -11.227079 16.032191 5 (B2)--O -11.226998 16.033785 6 (A1)--O -1.149131 1.429329 7 (B2)--O -0.961821 1.587839 8 (A1)--O -0.954019 1.437949 9 (A1)--O -0.752841 1.322696 10 (B2)--O -0.725093 1.282139 11 (A1)--O -0.692708 0.947412 12 (B1)--O -0.591135 0.888717 13 (B2)--O -0.557031 1.280872 14 (A1)--O -0.523402 1.366059 15 (A1)--O -0.504758 1.295385 16 (B2)--O -0.499430 1.297503 17 (B1)--O -0.410309 0.980217 18 (A2)--O -0.304176 1.081557 19 (B1)--V 0.130614 1.077038 20 (A1)--V 0.194799 0.592033 21 (A1)--V 0.228279 0.598948 22 (B2)--V 0.233523 0.568322 23 (A2)--V 0.247270 1.137744 24 (A1)--V 0.252803 0.662047 25 (B2)--V 0.255914 0.655722 26 (B1)--V 0.262134 0.587465 27 (B2)--V 0.368331 1.243768 28 (A1)--V 0.381540 1.088752 29 (A1)--V 0.456440 1.074198 30 (B2)--V 0.465834 1.199582 31 (A1)--V 0.592861 1.394799 32 (B2)--V 0.615546 1.287637 33 (A1)--V 0.659152 1.313894 34 (B1)--V 0.692204 1.818459 35 (B2)--V 0.706848 1.951041 36 (A2)--V 0.732274 1.828773 37 (B2)--V 0.747582 2.171043 38 (A1)--V 0.747921 2.205047 39 (B1)--V 0.759864 1.451786 40 (A1)--V 0.790202 1.795242 41 (B1)--V 0.820392 2.152571 42 (B2)--V 0.837732 1.971812 43 (A2)--V 0.851409 2.292445 44 (A1)--V 0.880224 2.013694 45 (B1)--V 0.892008 2.065831 46 (A1)--V 0.915085 2.354813 47 (A1)--V 0.940458 2.457941 48 (B2)--V 0.964581 2.492823 49 (A1)--V 0.988759 1.949942 50 (B2)--V 1.025078 2.372146 51 (B2)--V 1.075011 2.196114 52 (A2)--V 1.135818 1.695165 53 (B1)--V 1.173224 1.820499 54 (A1)--V 1.175113 2.052170 55 (B2)--V 1.238333 1.866901 56 (B1)--V 1.247802 1.858114 57 (B2)--V 1.281148 2.362634 58 (A2)--V 1.313957 1.920613 59 (A1)--V 1.337686 1.990635 60 (A1)--V 1.459875 2.214024 61 (B2)--V 1.506306 2.122666 62 (A1)--V 1.527162 2.252788 63 (B1)--V 1.619243 2.099911 64 (A2)--V 1.621216 2.100590 65 (A1)--V 1.751134 2.444482 66 (A2)--V 1.751665 2.259670 67 (A1)--V 1.800865 2.505184 68 (B2)--V 1.810512 2.587860 69 (B1)--V 1.850900 2.368169 70 (B1)--V 1.880722 2.455353 71 (A1)--V 1.924019 2.740086 72 (B2)--V 1.947359 2.767696 73 (A1)--V 1.959177 2.634201 74 (B1)--V 2.001115 2.552574 75 (A1)--V 2.028615 3.359923 76 (B2)--V 2.035298 3.082640 77 (A2)--V 2.047095 2.570426 78 (B1)--V 2.050044 2.556252 79 (B2)--V 2.098620 2.756644 80 (A2)--V 2.099943 2.693676 81 (B2)--V 2.131894 3.128210 82 (B2)--V 2.183191 3.145701 83 (A1)--V 2.198476 3.453562 84 (B2)--V 2.302266 3.614114 85 (A1)--V 2.302524 3.137442 86 (B1)--V 2.376398 3.144459 87 (A1)--V 2.424516 3.201639 88 (A2)--V 2.466758 3.039361 89 (B2)--V 2.504386 3.610560 90 (A2)--V 2.555427 3.137465 91 (A1)--V 2.613207 3.886142 92 (A1)--V 2.761233 4.140668 93 (B2)--V 2.772772 3.754500 94 (A1)--V 2.803497 4.303079 95 (A1)--V 2.890127 4.066403 96 (B1)--V 2.913373 4.373929 97 (B2)--V 2.941228 4.716137 98 (B2)--V 2.975112 4.229463 99 (A1)--V 3.306190 4.600818 100 (B2)--V 3.623428 4.971703 Total kinetic energy from orbitals= 1.926618289867D+02 Leave Link 601 at Tue Nov 3 22:38:28 2020, MaxMem= 33554432 cpu: 15.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H6\LOOS\03-Nov-2020\0\\ #p CCSD(T)/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1 .2335811361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0. 3009493652\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.972 4844188\H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860 632385\H,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.62504 62538\H,0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.85927630 93\\Version=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.47169 46\MP3=-193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDQ=-193.5 148037\CCSD=-193.5155573\CCSD(T)=-193.5438903\RMSD=8.148e-09\PG=C02V [ C2(C1),SGV(C4H4),SGV'(H2)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 5 hours 28 minutes 50.7 seconds. File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 22:38:29 2020.