Entering Gaussian System, Link 0=g09 Input=Mg.inp Output=Mg.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10117.inp" -scrdir="/mnt/beegfs/tmpdir/42960/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10118. 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-Apr-2019 ****************************************** ----------------------------------------- #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 Wed Apr 3 23:28:28 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 24 AtmWgt= 23.9850450 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 12.0000000 Leave Link 101 at Wed Apr 3 23:28:29 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Mg Framework group OH[O(Mg)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:28:29 2019, MaxMem= 33554432 cpu: 0.0 (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: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4739000000D+05 0.3467662484D-03 0.7108000000D+04 0.2686481941D-02 0.1618000000D+04 0.1386681444D-01 0.4584000000D+03 0.5529708347D-01 0.1493000000D+03 0.1700642679D+00 0.5359000000D+02 0.3656786428D+00 0.2070000000D+02 0.4085680851D+00 0.8384000000D+01 0.1353775884D+00 0.8787000000D+00 -0.4414031002D-02 Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1618000000D+04 -0.7145943024D-04 0.4584000000D+03 -0.3182948146D-03 0.1493000000D+03 -0.4831866309D-02 0.5359000000D+02 -0.2242972788D-01 0.2070000000D+02 -0.9547925500D-01 0.8384000000D+01 -0.7960240423D-04 0.2542000000D+01 0.5557678059D+00 0.8787000000D+00 0.5317480682D+00 Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1618000000D+04 0.4294659368D-05 0.4584000000D+03 -0.1746899398D-04 0.5359000000D+02 -0.7553248838D-03 0.2070000000D+02 -0.3542605781D-03 0.8384000000D+01 -0.2005988054D-02 0.2542000000D+01 -0.1539999523D-01 0.8787000000D+00 -0.2464807316D+00 0.1077000000D+00 0.1099124417D+01 Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.3999000000D-01 0.1000000000D+01 Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1444847000D-01 0.1000000000D+01 Atom Mg1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1799000000D+03 0.5390009359D-02 0.4214000000D+02 0.3930100083D-01 0.1313000000D+02 0.1577015549D+00 0.4628000000D+01 0.3590862890D+00 0.1670000000D+01 0.4581225267D+00 0.5857000000D+00 0.2159579201D+00 Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.4214000000D+02 0.3016265325D-03 0.1313000000D+02 -0.1595528814D-02 0.4628000000D+01 0.1222971338D-02 0.1670000000D+01 -0.2696652489D-01 0.5857000000D+00 0.4379777154D-01 0.1311000000D+00 0.9818649817D+00 Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.4112000000D-01 0.1000000000D+01 Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.9019180000D-02 0.1000000000D+01 Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1870000000D+00 0.1000000000D+01 Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4164814000D-01 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Apr 3 23:28:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 1.31D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Wed Apr 3 23:28:29 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:28:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 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= -199.329646418801 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Apr 3 23:28:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -199.602396772047 DIIS: error= 1.78D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -199.602396772047 IErMin= 1 ErrMin= 1.78D-02 ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.298 Goal= None Shift= 0.000 GapD= 0.298 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.25D-03 MaxDP=2.81D-02 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: E= -199.605261760099 Delta-E= -0.002864988052 Rises=F Damp=T DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -199.605261760099 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.978D+00 0.198D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.31D-02 DE=-2.86D-03 OVMax= 4.43D-03 Cycle 3 Pass 1 IDiag 1: E= -199.608332710093 Delta-E= -0.003070949994 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -199.608332710093 IErMin= 3 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.28D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: 0.345D+00-0.679D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.344D+00-0.677D+00 0.133D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=4.77D-03 DE=-3.07D-03 OVMax= 2.29D-03 Cycle 4 Pass 1 IDiag 1: E= -199.608338806151 Delta-E= -0.000006096058 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -199.608338806151 IErMin= 4 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-01 0.695D-01-0.208D+00 0.117D+01 Coeff: -0.351D-01 0.695D-01-0.208D+00 0.117D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=3.02D-04 DE=-6.10D-06 OVMax= 3.87D-04 Cycle 5 Pass 1 IDiag 1: E= -199.608338893059 Delta-E= -0.000000086909 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -199.608338893059 IErMin= 5 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 9.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01 Coeff: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.90D-06 MaxDP=1.40D-04 DE=-8.69D-08 OVMax= 7.27D-05 Cycle 6 Pass 1 IDiag 1: E= -199.608338895341 Delta-E= -0.000000002281 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -199.608338895341 IErMin= 6 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01 Coeff: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=8.55D-06 DE=-2.28D-09 OVMax= 2.84D-06 Cycle 7 Pass 1 IDiag 1: E= -199.608338895345 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.20D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -199.608338895345 IErMin= 7 ErrMin= 2.20D-09 ErrMax= 2.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-16 BMatP= 6.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01 Coeff-Com: 0.108D+01 Coeff: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01 Coeff: 0.108D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=8.27D-10 MaxDP=1.53D-08 DE=-4.32D-12 OVMax= 8.28D-09 SCF Done: E(ROHF) = -199.608338895 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.995937926291D+02 PE=-4.790132435105D+02 EE= 7.981111198597D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 3 23:28:30 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 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 1.48D-04 Largest core mixing into a valence orbital is 9.57D-05 Largest valence mixing into a core orbital is 1.48D-04 Largest core mixing into a valence orbital is 9.57D-05 Range of M.O.s used for correlation: 6 27 NBasis= 27 NAE= 6 NBE= 6 NFC= 5 NFV= 0 NROrb= 22 NOA= 1 NOB= 1 NVA= 21 NVB= 21 Singles contribution to E2= -0.1410908116D-17 Leave Link 801 at Wed Apr 3 23:28:31 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= 2 MOrb= 1 LenV= 33366390 LASXX= 657 LTotXX= 657 LenRXX= 657 LTotAB= 844 MaxLAS= 9570 LenRXY= 9570 NonZer= 10494 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 731123 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 33366390 LASXX= 657 LTotXX= 657 LenRXX= 657 LTotAB= 756 MaxLAS= 9570 LenRXY= 9570 NonZer= 10494 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 731123 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2669112806D-01 E2= -0.2157731438D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013257681D+01 E2 = -0.2157731438D-01 EUMP2 = -0.19962991620973D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19960833890D+03 E(PMP2)= -0.19962991621D+03 Leave Link 804 at Wed Apr 3 23:28:31 2019, MaxMem= 33554432 cpu: 0.4 (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 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=896928. 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= 378 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= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.76069424D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 4.8713683D-03 conv= 1.00D-05. RLE energy= -0.0210163639 E3= -0.70310196D-02 EROMP3= -0.19963694723D+03 E4(SDQ)= -0.25455134D-02 ROMP4(SDQ)= -0.19963949274D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.21001392E-01 E(Corr)= -199.62934029 NORM(A)= 0.10125268D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7581181D-02 conv= 1.00D-05. RLE energy= -0.0213775352 DE(Corr)= -0.27855449E-01 E(CORR)= -199.63619434 Delta=-6.85D-03 NORM(A)= 0.10130127D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5724055D-02 conv= 1.00D-05. RLE energy= -0.0311626908 DE(Corr)= -0.27996008E-01 E(CORR)= -199.63633490 Delta=-1.41D-04 NORM(A)= 0.10324552D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0217002D-02 conv= 1.00D-05. RLE energy= -0.0295969163 DE(Corr)= -0.32185334E-01 E(CORR)= -199.64052423 Delta=-4.19D-03 NORM(A)= 0.10286669D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9492175D-02 conv= 1.00D-05. RLE energy= -0.0314821244 DE(Corr)= -0.31540786E-01 E(CORR)= -199.63987968 Delta= 6.45D-04 NORM(A)= 0.10333819D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.4228284D-03 conv= 1.00D-05. RLE energy= -0.0329738484 DE(Corr)= -0.32336731E-01 E(CORR)= -199.64067563 Delta=-7.96D-04 NORM(A)= 0.10373430D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1693816D-04 conv= 1.00D-05. RLE energy= -0.0329103400 DE(Corr)= -0.32949100E-01 E(CORR)= -199.64128800 Delta=-6.12D-04 NORM(A)= 0.10371515D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1648639D-04 conv= 1.00D-05. RLE energy= -0.0329293614 DE(Corr)= -0.32920467E-01 E(CORR)= -199.64125936 Delta= 2.86D-05 NORM(A)= 0.10372073D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.5253101D-06 conv= 1.00D-05. RLE energy= -0.0329287953 DE(Corr)= -0.32928812E-01 E(CORR)= -199.64126771 Delta=-8.34D-06 NORM(A)= 0.10372057D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.8244465D-06 conv= 1.00D-05. RLE energy= -0.0329283722 DE(Corr)= -0.32928556E-01 E(CORR)= -199.64126745 Delta= 2.56D-07 NORM(A)= 0.10372045D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4663713D-07 conv= 1.00D-05. RLE energy= -0.0329283717 DE(Corr)= -0.32928372E-01 E(CORR)= -199.64126727 Delta= 1.85D-07 NORM(A)= 0.10372045D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8131359D-08 conv= 1.00D-05. RLE energy= -0.0329283699 DE(Corr)= -0.32928371E-01 E(CORR)= -199.64126727 Delta= 9.11D-10 NORM(A)= 0.10372045D+01 CI/CC converged in 12 iterations to DelEn= 9.11D-10 Conv= 1.00D-07 ErrA1= 4.81D-08 Conv= 1.00D-05 Largest amplitude= 9.40D-02 Time for triples= 0.00 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.19964126727D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:28:36 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192 Alpha occ. eigenvalues -- -0.25312 Alpha virt. eigenvalues -- 0.01613 0.01613 0.01613 0.03687 0.06279 Alpha virt. eigenvalues -- 0.06279 0.06279 0.12886 0.12886 0.12886 Alpha virt. eigenvalues -- 0.12886 0.12886 0.26436 0.30406 0.30406 Alpha virt. eigenvalues -- 0.30406 0.52195 0.52195 0.52195 0.52195 Alpha virt. eigenvalues -- 0.52195 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192 1 1 Mg 1S 0.99787 -0.25110 0.00000 0.00000 0.00000 2 2S 0.00883 1.02728 0.00000 0.00000 0.00000 3 3S 0.00003 0.02274 0.00000 0.00000 0.00000 4 4S -0.00002 -0.01467 0.00000 0.00000 0.00000 5 5S 0.00001 0.00466 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.99844 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.99844 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99844 9 7PX 0.00000 0.00000 0.00678 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00678 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00678 12 8PX 0.00000 0.00000 -0.00012 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.00012 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 15 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.25312 0.01613 0.01613 0.01613 0.03687 1 1 Mg 1S 0.04840 0.00000 0.00000 0.00000 -0.01153 2 2S -0.22521 0.00000 0.00000 0.00000 0.10550 3 3S 0.55558 0.00000 0.00000 0.00000 0.06224 4 4S 0.49741 0.00000 0.00000 0.00000 -1.42204 5 5S 0.01023 0.00000 0.00000 0.00000 1.81749 6 6PX 0.00000 0.00000 -0.04417 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.04417 0.00000 8 6PZ 0.00000 -0.04417 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.11161 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.11161 0.00000 11 7PZ 0.00000 0.11161 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.09662 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.09662 0.00000 14 8PZ 0.00000 0.09662 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.91647 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.91647 0.00000 17 9PZ 0.00000 0.91647 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V Eigenvalues -- 0.06279 0.06279 0.06279 0.12886 0.12886 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX -0.09835 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.09835 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.09835 0.00000 0.00000 9 7PX 0.13925 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.13925 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.13925 0.00000 0.00000 12 8PX 1.04209 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 1.04209 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 1.04209 0.00000 0.00000 15 9PX -0.72468 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.72468 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.72468 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.00548 -0.00638 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.00638 0.00548 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.65387 0.76105 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.76105 -0.65387 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V (T2G)--V (A1G)--V (T1U)--V Eigenvalues -- 0.12886 0.12886 0.12886 0.26436 0.30406 1 1 Mg 1S 0.00000 0.00000 0.00000 -0.06079 0.00000 2 2S 0.00000 0.00000 0.00000 -0.10841 0.00000 3 3S 0.00000 0.00000 0.00000 -2.33073 0.00000 4 4S 0.00000 0.00000 0.00000 3.33941 0.00000 5 5S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 1.00337 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V Eigenvalues -- 0.30406 0.30406 0.52195 0.52195 0.52195 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY -0.25100 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.25100 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 1.42831 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 1.42831 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY -1.23416 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 -1.23416 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.34181 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.34181 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 1.07945 -0.17302 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.09323 21 10D+2 0.00000 0.00000 0.17302 1.07945 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.42866 0.06871 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.43413 26 11D+2 0.00000 0.00000 -0.06871 -0.42866 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 (T2G)--V (T2G)--V Eigenvalues -- 0.52195 0.52195 1 1 Mg 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 4 4S 0.00000 0.00000 5 5S 0.00000 0.00000 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00000 0.00000 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ 0.00000 0.00000 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 19 10D+1 0.00000 1.09323 20 10D-1 0.00000 0.00000 21 10D+2 0.00000 0.00000 22 10D-2 1.09323 0.00000 23 11D 0 0.00000 0.00000 24 11D+1 0.00000 -0.43413 25 11D-1 0.00000 0.00000 26 11D+2 0.00000 0.00000 27 11D-2 -0.43413 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Mg 1S 1.06115 2 2S -0.26004 1.10611 3 3S 0.02121 -0.10176 0.30919 4 4S 0.02773 -0.12709 0.27602 0.24763 5 5S -0.00067 0.00248 0.00579 0.00502 0.00013 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.99688 7 6PY 0.00000 0.99688 8 6PZ 0.00000 0.00000 0.99688 9 7PX 0.00677 0.00000 0.00000 0.00005 10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005 11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000 12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.00005 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Mg 1S 1.06115 2 2S -0.26004 1.10611 3 3S 0.02121 -0.10176 0.30919 4 4S 0.02773 -0.12709 0.27602 0.24763 5 5S -0.00067 0.00248 0.00579 0.00502 0.00013 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.99688 7 6PY 0.00000 0.99688 8 6PZ 0.00000 0.00000 0.99688 9 7PX 0.00677 0.00000 0.00000 0.00005 10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005 11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000 12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.00005 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Mg 1S 2.12229 2 2S -0.12305 2.21221 3 3S -0.00047 -0.03684 0.61837 4 4S 0.00123 -0.05186 0.47176 0.49526 5 5S -0.00001 0.00049 0.00623 0.00833 0.00025 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.99376 7 6PY 0.00000 1.99376 8 6PZ 0.00000 0.00000 1.99376 9 7PX 0.00309 0.00000 0.00000 0.00009 10 7PY 0.00000 0.00309 0.00000 0.00000 0.00009 11 7PZ 0.00000 0.00000 0.00309 0.00000 0.00000 12 8PX -0.00002 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.00002 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.00009 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000 2 2S 2.00096 1.00048 1.00048 0.00000 3 3S 1.05905 0.52953 0.52953 0.00000 4 4S 0.92471 0.46236 0.46236 0.00000 5 5S 0.01529 0.00764 0.00764 0.00000 6 6PX 1.99684 0.99842 0.99842 0.00000 7 6PY 1.99684 0.99842 0.99842 0.00000 8 6PZ 1.99684 0.99842 0.99842 0.00000 9 7PX 0.00318 0.00159 0.00159 0.00000 10 7PY 0.00318 0.00159 0.00159 0.00000 11 7PZ 0.00318 0.00159 0.00159 0.00000 12 8PX -0.00002 -0.00001 -0.00001 0.00000 13 8PY -0.00002 -0.00001 -0.00001 0.00000 14 8PZ -0.00002 -0.00001 -0.00001 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Mg 12.000000 Atomic-Atomic Spin Densities. 1 1 Mg 0.000000 Mulliken charges and spin densities: 1 2 1 Mg 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mg 0.000000 0.000000 Electronic spatial extent (au): = 29.6431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2903 YY= -13.2903 ZZ= -13.2903 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8491 YYYY= -41.8491 ZZZZ= -41.8491 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9497 XXZZ= -13.9497 YYZZ= -13.9497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-4.790132435147D+02 KE= 1.995937926291D+02 Symmetry AG KE= 1.531020222755D+02 Symmetry B1G KE= 6.170703634394D-62 Symmetry B2G KE= 6.614070385181D-62 Symmetry B3G KE= 5.063256232372D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.549725678453D+01 Symmetry B2U KE= 1.549725678453D+01 Symmetry B3U KE= 1.549725678453D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -49.032206 67.271221 2 (A1G)--O -3.767528 8.742747 3 (T1U)--O -2.281920 7.748628 4 (T1U)--O -2.281920 7.748628 5 (T1U)--O -2.281920 7.748628 6 (A1G)--O -0.253121 0.537043 7 (T1U)--V 0.016128 0.045498 8 (T1U)--V 0.016128 0.045498 9 (T1U)--V 0.016128 0.045498 10 (A1G)--V 0.036872 0.085928 11 (T1U)--V 0.062795 0.200624 12 (T1U)--V 0.062795 0.200624 13 (T1U)--V 0.062795 0.200624 14 (EG)--V 0.128859 0.145173 15 (EG)--V 0.128859 0.145173 16 (T2G)--V 0.128859 0.145173 17 (T2G)--V 0.128859 0.145173 18 (T2G)--V 0.128859 0.145173 19 (A1G)--V 0.264357 0.607911 20 (T1U)--V 0.304063 0.916293 21 (T1U)--V 0.304063 0.916293 22 (T1U)--V 0.304063 0.916293 23 (EG)--V 0.521954 0.718228 24 (EG)--V 0.521954 0.718228 25 (T2G)--V 0.521954 0.718228 26 (T2G)--V 0.521954 0.718228 27 (T2G)--V 0.521954 0.718228 Total kinetic energy from orbitals= 1.995937926291D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Mg(25) 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 Apr 3 23:28:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Mg1\LOOS\03-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES6 4L-G09RevD.01\State=1-A1G\HF=-199.6083389\MP2=-199.6299162\MP3=-199.63 69472\PUHF=-199.6083389\PMP2-0=-199.6299162\MP4SDQ=-199.6394927\CCSD=- 199.6412673\CCSD(T)=-199.6412673\RMSD=8.273e-10\PG=OH [O(Mg1)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:28:36 2019.