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/41712/Gau-1688.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1689. 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) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mar 27 11:19:04 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 Mar 27 11:19:05 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 Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.0 (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 50 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.4112000000D-01 0.1000000000D+01 Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1870000000D+00 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 71 primitive gaussians, 19 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 Mar 27 11:19:05 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= 18 RedAO= T EigKep= 4.09D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:19:05 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.00D-02 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= -199.329413360966 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) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Mar 27 11:19:06 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=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -199.602530134605 DIIS: error= 2.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02 ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.308 Goal= None Shift= 0.000 GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03 Cycle 2 Pass 1 IDiag 1: E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T DIIS: error= 1.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: -0.108D+01 0.208D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.950D+00 0.195D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04 Cycle 3 Pass 1 IDiag 1: E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04 ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: 0.375D+00-0.739D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.373D+00-0.735D+00 0.136D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08 Cycle 5 Pass 1 IDiag 1: E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07 Cycle 6 Pass 1 IDiag 1: E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.96D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09 ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09 SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.2 (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= 4.00D-02 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 1.46D-04 Largest core mixing into a valence orbital is 9.59D-05 Largest valence mixing into a core orbital is 1.46D-04 Largest core mixing into a valence orbital is 9.59D-05 Range of M.O.s used for correlation: 6 18 NBasis= 18 NAE= 6 NBE= 6 NFC= 5 NFV= 0 NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12 Singles contribution to E2= -0.1229817016D-16 Leave Link 801 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.3 (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= 33375013 LASXX= 126 LTotXX= 126 LenRXX= 126 LTotAB= 187 MaxLAS= 2470 LenRXY= 2470 NonZer= 2782 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 723492 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= 33375013 LASXX= 126 LTotXX= 126 LenRXX= 126 LTotAB= 156 MaxLAS= 2470 LenRXY= 2470 NonZer= 2782 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 723492 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 = 0.2633949434D-01 E2= -0.2136968006D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013084150D+01 E2 = -0.2136968006D-01 EUMP2 = -0.19962966663942D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19962966664D+03 Leave Link 804 at Wed Mar 27 11:19:07 2019, MaxMem= 33554432 cpu: 0.3 (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=838500. 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= 171 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)= 0.76709011D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 4.7830658D-03 conv= 1.00D-05. RLE energy= -0.0208212586 E3= -0.71080345D-02 EROMP3= -0.19963677467D+03 E4(SDQ)= -0.26173257D-02 ROMP4(SDQ)= -0.19963939200D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20806813E-01 E(Corr)= -199.62910377 NORM(A)= 0.10123715D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9510028D-02 conv= 1.00D-05. RLE energy= -0.0211547541 DE(Corr)= -0.27735416E-01 E(CORR)= -199.63603238 Delta=-6.93D-03 NORM(A)= 0.10128217D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7753202D-02 conv= 1.00D-05. RLE energy= -0.0538659468 DE(Corr)= -0.27866467E-01 E(CORR)= -199.63616343 Delta=-1.31D-04 NORM(A)= 0.11159454D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3537460D-01 conv= 1.00D-05. RLE energy= -0.0339783975 DE(Corr)= -0.40861235E-01 E(CORR)= -199.64915819 Delta=-1.30D-02 NORM(A)= 0.10399934D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.8959633D-03 conv= 1.00D-05. RLE energy= -0.0295790018 DE(Corr)= -0.33280812E-01 E(CORR)= -199.64157777 Delta= 7.58D-03 NORM(A)= 0.10288416D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9603097D-02 conv= 1.00D-05. RLE energy= -0.0330294820 DE(Corr)= -0.31505807E-01 E(CORR)= -199.63980277 Delta= 1.78D-03 NORM(A)= 0.10376483D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 9.5076679D-04 conv= 1.00D-05. RLE energy= -0.0328986713 DE(Corr)= -0.32939594E-01 E(CORR)= -199.64123655 Delta=-1.43D-03 NORM(A)= 0.10372877D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4818866D-04 conv= 1.00D-05. RLE energy= -0.0328796656 DE(Corr)= -0.32886247E-01 E(CORR)= -199.64118321 Delta= 5.33D-05 NORM(A)= 0.10372322D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1133735D-05 conv= 1.00D-05. RLE energy= -0.0328763969 DE(Corr)= -0.32877841E-01 E(CORR)= -199.64117480 Delta= 8.41D-06 NORM(A)= 0.10372228D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3670462D-07 conv= 1.00D-05. RLE energy= -0.0328764805 DE(Corr)= -0.32876435E-01 E(CORR)= -199.64117339 Delta= 1.41D-06 NORM(A)= 0.10372230D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4173811D-07 conv= 1.00D-05. RLE energy= -0.0328764588 DE(Corr)= -0.32876468E-01 E(CORR)= -199.64117343 Delta=-3.30D-08 NORM(A)= 0.10372230D+01 CI/CC converged in 11 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 6 6 9 9 -0.115367D+00 ABAB 6 6 8 8 -0.115367D+00 ABAB 6 6 7 7 -0.115367D+00 Largest amplitude= 1.15D-01 Time for triples= 0.00 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.19964117343D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 2.1 (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) (T2G) (T2G) (T2G) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 Alpha occ. eigenvalues -- -0.25300 Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311 Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019 Alpha virt. eigenvalues -- 0.46019 0.46019 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000 2 2S 0.00883 1.02698 0.00000 0.00000 0.00000 3 3S 0.00003 0.01985 0.00000 0.00000 0.00000 4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844 7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000 8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679 10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000 11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013 13 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601 1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591 2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604 3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896 4 4S 0.50900 0.00000 0.00000 0.00000 1.86803 5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000 7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000 10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000 13 7PZ 0.00000 0.90457 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019 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 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000 6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000 7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000 9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000 10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000 12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000 13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.93631 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.35117 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 16 17 18 (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 0.46019 0.46019 0.46019 1 1 Mg 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.35117 15 8D+1 1.00000 0.00000 0.00000 16 8D-1 0.00000 1.00000 0.00000 17 8D+2 0.00000 0.00000 0.93631 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Mg 1S 1.06117 2 2S -0.26004 1.10576 3 3S 0.02171 -0.10420 0.30472 4 4S 0.02668 -0.12346 0.28063 0.25915 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.99688 7 5PZ 0.00000 0.99688 8 6PX 0.00000 0.00000 0.00005 9 6PY 0.00678 0.00000 0.00000 0.00005 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Mg 1S 1.06117 2 2S -0.26004 1.10576 3 3S 0.02171 -0.10420 0.30472 4 4S 0.02668 -0.12346 0.28063 0.25915 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.99688 7 5PZ 0.00000 0.99688 8 6PX 0.00000 0.00000 0.00005 9 6PY 0.00678 0.00000 0.00000 0.00005 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Mg 1S 2.12234 2 2S -0.12305 2.21152 3 3S -0.00048 -0.03772 0.60944 4 4S 0.00118 -0.05038 0.47964 0.51830 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00310 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.99375 7 5PZ 0.00000 1.99375 8 6PX 0.00000 0.00000 0.00009 9 6PY 0.00310 0.00000 0.00000 0.00009 10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 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 2.00038 1.00019 1.00019 0.00000 3 3S 1.05088 0.52544 0.52544 0.00000 4 4S 0.94875 0.47438 0.47438 0.00000 5 5PX 1.99683 0.99842 0.99842 0.00000 6 5PY 1.99683 0.99842 0.99842 0.00000 7 5PZ 1.99683 0.99842 0.99842 0.00000 8 6PX 0.00319 0.00159 0.00159 0.00000 9 6PY 0.00319 0.00159 0.00159 0.00000 10 6PZ 0.00319 0.00159 0.00159 0.00000 11 7PX -0.00002 -0.00001 -0.00001 0.00000 12 7PY -0.00002 -0.00001 -0.00001 0.00000 13 7PZ -0.00002 -0.00001 -0.00001 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-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): = 29.5397 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= -13.2440 YY= -13.2440 ZZ= -13.2440 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= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02 Symmetry AG KE= 1.531056240364D+02 Symmetry B1G KE= 9.688571805374D-63 Symmetry B2G KE= 9.118060934584D-63 Symmetry B3G KE= 1.130909373118D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.549718788533D+01 Symmetry B2U KE= 1.549718788533D+01 Symmetry B3U KE= 1.549718788533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -49.031699 67.271211 2 (A1G)--O -3.767204 8.744374 3 (T1U)--O -2.281545 7.748594 4 (T1U)--O -2.281545 7.748594 5 (T1U)--O -2.281545 7.748594 6 (A1G)--O -0.253004 0.537227 7 (T1U)--V 0.044827 0.187717 8 (T1U)--V 0.044827 0.187717 9 (T1U)--V 0.044827 0.187717 10 (A1G)--V 0.186015 0.544896 11 (T1U)--V 0.283110 0.900165 12 (T1U)--V 0.283110 0.900165 13 (T1U)--V 0.283110 0.900165 14 (EG)--V 0.460186 0.654500 15 (T2G)--V 0.460186 0.654500 16 (T2G)--V 0.460186 0.654500 17 (T2G)--V 0.460186 0.654500 18 (EG)--V 0.460186 0.654500 Total kinetic energy from orbitals= 1.995971876924D+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 Mar 27 11:19:11 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\CC-pVDZ\Mg1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re vD.01\State=1-A1G\HF=-199.608297\MP2=-199.6296666\MP3=-199.6367747\PUH F=-199.608297\PMP2-0=-199.6296666\MP4SDQ=-199.639392\CCSD=-199.6411734 \CCSD(T)=-199.6411734\RMSD=4.298e-09\PG=OH [O(Mg1)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:19:11 2019.