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/42184/Gau-44196.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44197. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 29 13:53:24 2019, MaxMem= 0 cpu: 0.0 (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 Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.0 (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 Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 69 were deleted. AO basis set (Overlap normalization): Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3276000000D+06 0.3094645085D-04 0.4905000000D+05 0.2408432214D-03 0.1115000000D+05 0.1266008491D-02 0.3152000000D+04 0.5331116901D-02 0.1025000000D+04 0.1906771610D-01 0.3688000000D+03 0.5877591840D-01 0.1432000000D+03 0.1513616746D+00 0.5896000000D+02 0.3004785585D+00 0.2540000000D+02 0.3806106749D+00 0.1115000000D+02 0.2131135696D+00 0.4004000000D+01 0.2432487811D-01 Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3152000000D+04 0.4981745837D-05 0.1025000000D+04 -0.1084242604D-03 0.3688000000D+03 -0.7029337281D-03 0.1432000000D+03 -0.6258399454D-02 0.5896000000D+02 -0.2819860231D-01 0.2540000000D+02 -0.1051657802D+00 0.1115000000D+02 -0.1094347137D+00 0.4004000000D+01 0.3652587646D+00 0.1701000000D+01 0.7711177920D+00 Atom Mg1 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.5896000000D+02 0.1824481055D-03 0.2540000000D+02 0.1569676787D-02 0.1115000000D+02 0.4245389472D-02 0.4004000000D+01 -0.2797585976D-01 0.1701000000D+01 -0.2168979295D+00 0.7060000000D+00 -0.7885813220D+00 Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.6808000000D-01 0.1000000000D+01 Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.3063000000D-01 0.1000000000D+01 Atom Mg1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.5396000000D+03 0.8325540532D-03 0.1279000000D+03 0.6880001035D-02 0.4102000000D+02 0.3372489015D-01 0.1525000000D+02 0.1141551485D+00 0.6166000000D+01 0.2588807792D+00 0.2561000000D+01 0.3839963915D+00 0.1060000000D+01 0.3336653644D+00 0.4176000000D+00 0.1096325847D+00 Atom Mg1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.4102000000D+02 -0.2762243333D-03 0.1525000000D+02 -0.4135374084D-02 0.6166000000D+01 -0.1644726050D-01 0.2561000000D+01 -0.3928125761D-01 0.1060000000D+01 -0.1044711685D+00 0.4176000000D+00 -0.7611105328D-01 0.2690000000D+00 0.1133181632D+01 Atom Mg1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.1223000000D+00 0.1000000000D+01 Atom Mg1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.5476000000D-01 0.1000000000D+01 Atom Mg1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.2388000000D-01 0.1000000000D+01 Atom Mg1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1060000000D+00 0.1000000000D+01 Atom Mg1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.1944000000D+00 0.1000000000D+01 Atom Mg1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.3570000000D+00 0.1000000000D+01 Atom Mg1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1810000000D+00 0.1000000000D+01 Atom Mg1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.3590000000D+00 0.1000000000D+01 Atom Mg1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.3070000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 59 basis functions, 136 primitive gaussians, 74 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 Fri Mar 29 13:53:25 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= 59 RedAO= T EigKep= 3.38D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 13:53:25 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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= -199.343682896205 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) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Fri Mar 29 13:53:26 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=6166243. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -199.596674193341 DIIS: error= 8.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -199.596674193341 IErMin= 1 ErrMin= 8.16D-02 ErrMax= 8.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-02 BMatP= 6.12D-02 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.304 Goal= None Shift= 0.000 GapD= 0.304 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.85D-03 MaxDP=4.98D-02 OVMax= 2.40D-02 Cycle 2 Pass 1 IDiag 1: E= -199.605532567429 Delta-E= -0.008858374088 Rises=F Damp=T DIIS: error= 3.90D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -199.605532567429 IErMin= 2 ErrMin= 3.90D-02 ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 6.12D-02 IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 Coeff-Com: -0.910D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.156D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=2.40D-02 DE=-8.86D-03 OVMax= 8.34D-03 Cycle 3 Pass 1 IDiag 1: E= -199.614203982794 Delta-E= -0.008671415365 Rises=F Damp=F DIIS: error= 9.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -199.614203982794 IErMin= 3 ErrMin= 9.79D-04 ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.41D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 Coeff-Com: 0.249D+00-0.514D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.247D+00-0.509D+00 0.126D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=6.72D-03 DE=-8.67D-03 OVMax= 4.71D-03 Cycle 4 Pass 1 IDiag 1: E= -199.614232145888 Delta-E= -0.000028163094 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -199.614232145888 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.570D-01 0.117D+00-0.318D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.569D-01 0.117D+00-0.318D+00 0.126D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=9.23D-04 DE=-2.82D-05 OVMax= 9.47D-04 Cycle 5 Pass 1 IDiag 1: E= -199.614232878005 Delta-E= -0.000000732117 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -199.614232878005 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 Coeff: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=3.53D-04 DE=-7.32D-07 OVMax= 1.31D-04 Cycle 6 Pass 1 IDiag 1: E= -199.614232888544 Delta-E= -0.000000010539 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -199.614232888544 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 Coeff: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.02D-04 DE=-1.05D-08 OVMax= 2.00D-05 Cycle 7 Pass 1 IDiag 1: E= -199.614232888784 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -199.614232888784 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 Coeff-Com: 0.112D+01 Coeff: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 Coeff: 0.112D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.75D-06 DE=-2.40D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: E= -199.614232888786 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -199.614232888786 IErMin= 8 ErrMin= 1.01D-08 ErrMax= 1.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 2.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 Coeff-Com: -0.373D-01 0.104D+01 Coeff: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 Coeff: -0.373D-01 0.104D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.48D-10 MaxDP=1.61D-08 DE=-2.19D-12 OVMax= 6.61D-09 SCF Done: E(ROHF) = -199.614232889 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.996132465477D+02 PE=-4.790435516758D+02 EE= 7.981607223934D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Mar 29 13:53:28 2019, MaxMem= 33554432 cpu: 1.4 (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= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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 2.87D-05 Largest core mixing into a valence orbital is 1.28D-05 Largest valence mixing into a core orbital is 2.87D-05 Largest core mixing into a valence orbital is 1.28D-05 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 6 NBE= 6 NFC= 1 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.3473707689D-18 Leave Link 801 at Fri Mar 29 13:53:29 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33188972 LASXX= 58002 LTotXX= 58002 LenRXX= 58002 LTotAB= 62647 MaxLAS= 804750 LenRXY= 804750 NonZer= 878700 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2828832 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33188972 LASXX= 58002 LTotXX= 58002 LenRXX= 804750 LTotAB= 52047 MaxLAS= 804750 LenRXY= 52047 NonZer= 878700 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2822877 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.7328730682D-03 E2= -0.4383907501D-02 alpha-beta T2 = 0.3107249906D-01 E2= -0.4559106877D-01 beta-beta T2 = 0.7328730682D-03 E2= -0.4383907501D-02 ANorm= 0.1016138891D+01 E2 = -0.5435888378D-01 EUMP2 = -0.19966859177256D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19961423289D+03 E(PMP2)= -0.19966859177D+03 Leave Link 804 at Fri Mar 29 13:53:33 2019, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891. 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= 1770 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.67905185D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.0226237D-03 conv= 1.00D-05. RLE energy= -0.0533969588 E3= -0.58112648D-02 EROMP3= -0.19967440304D+03 E4(SDQ)= -0.27276369D-02 ROMP4(SDQ)= -0.19967713067D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.53379630E-01 E(Corr)= -199.66761252 NORM(A)= 0.10149741D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.8639090D-02 conv= 1.00D-05. RLE energy= -0.0540868759 DE(Corr)= -0.58954678E-01 E(CORR)= -199.67318757 Delta=-5.58D-03 NORM(A)= 0.10159062D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.1562863D-02 conv= 1.00D-05. RLE energy= -0.0574830553 DE(Corr)= -0.59341290E-01 E(CORR)= -199.67357418 Delta=-3.87D-04 NORM(A)= 0.10209479D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.6248176D-02 conv= 1.00D-05. RLE energy= -0.0622141537 DE(Corr)= -0.60913977E-01 E(CORR)= -199.67514687 Delta=-1.57D-03 NORM(A)= 0.10312024D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7434402D-02 conv= 1.00D-05. RLE energy= -0.0655261659 DE(Corr)= -0.63307319E-01 E(CORR)= -199.67754021 Delta=-2.39D-03 NORM(A)= 0.10398658D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.6503744D-03 conv= 1.00D-05. RLE energy= -0.0643003908 DE(Corr)= -0.64907448E-01 E(CORR)= -199.67914034 Delta=-1.60D-03 NORM(A)= 0.10365010D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.4814838D-04 conv= 1.00D-05. RLE energy= -0.0643344095 DE(Corr)= -0.64323055E-01 E(CORR)= -199.67855594 Delta= 5.84D-04 NORM(A)= 0.10366020D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.4861181D-05 conv= 1.00D-05. RLE energy= -0.0643428295 DE(Corr)= -0.64338490E-01 E(CORR)= -199.67857138 Delta=-1.54D-05 NORM(A)= 0.10366298D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.7496486D-06 conv= 1.00D-05. RLE energy= -0.0643423878 DE(Corr)= -0.64342626E-01 E(CORR)= -199.67857552 Delta=-4.14D-06 NORM(A)= 0.10366287D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.3675529D-06 conv= 1.00D-05. RLE energy= -0.0643423758 DE(Corr)= -0.64342402E-01 E(CORR)= -199.67857529 Delta= 2.24D-07 NORM(A)= 0.10366286D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.8688515D-07 conv= 1.00D-05. RLE energy= -0.0643423679 DE(Corr)= -0.64342370E-01 E(CORR)= -199.67857526 Delta= 3.23D-08 NORM(A)= 0.10366286D+01 CI/CC converged in 11 iterations to DelEn= 3.23D-08 Conv= 1.00D-07 ErrA1= 6.87D-07 Conv= 1.00D-05 Largest amplitude= 6.63D-02 Time for triples= 67.92 seconds. T4(CCSD)= -0.12461554D-02 T5(CCSD)= 0.56983488D-04 CCSD(T)= -0.19967976443D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 14:05:10 2019, MaxMem= 33554432 cpu: 72.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (EG) (T2G) (T2G) (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 Alpha occ. eigenvalues -- -0.25305 Alpha virt. eigenvalues -- 0.02893 0.02893 0.02893 0.09029 0.11427 Alpha virt. eigenvalues -- 0.11427 0.11427 0.25039 0.25039 0.25039 Alpha virt. eigenvalues -- 0.25039 0.25039 0.37207 0.37207 0.37207 Alpha virt. eigenvalues -- 0.46746 0.66583 0.66583 0.66583 0.66583 Alpha virt. eigenvalues -- 0.66583 0.66583 0.66583 0.71450 0.71450 Alpha virt. eigenvalues -- 0.71450 0.71450 0.71450 1.06974 1.06974 Alpha virt. eigenvalues -- 1.06974 1.54259 1.54259 1.54259 1.54259 Alpha virt. eigenvalues -- 1.54259 1.54259 1.54259 1.54259 1.54259 Alpha virt. eigenvalues -- 1.55324 1.55324 1.55324 1.55324 1.55324 Alpha virt. eigenvalues -- 1.78065 1.78065 1.78065 1.78065 1.78065 Alpha virt. eigenvalues -- 1.78065 1.78065 3.75455 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 1 1 Mg 1S 1.00047 -0.25371 0.00000 0.00000 0.00000 2 2S -0.00345 0.62942 0.00000 0.00000 0.00000 3 3S -0.00163 -0.42511 0.00000 0.00000 0.00000 4 4S -0.00043 0.01563 0.00000 0.00000 0.00000 5 5S 0.00035 -0.00837 0.00000 0.00000 0.00000 6 6S -0.00011 0.00223 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 1.00176 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 1.00176 9 7PZ 0.00000 0.00000 0.00000 1.00176 0.00000 10 8PX 0.00000 0.00000 -0.01070 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.01070 12 8PZ 0.00000 0.00000 0.00000 -0.01070 0.00000 13 9PX 0.00000 0.00000 0.00701 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00701 15 9PZ 0.00000 0.00000 0.00000 0.00701 0.00000 16 10PX 0.00000 0.00000 -0.00151 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00151 18 10PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 19 11PX 0.00000 0.00000 0.00045 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00045 21 11PZ 0.00000 0.00000 0.00000 0.00045 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 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 -- -0.25305 0.02893 0.02893 0.02893 0.09029 1 1 Mg 1S 0.04889 0.00000 0.00000 0.00000 0.02013 2 2S -0.12975 0.00000 0.00000 0.00000 -0.08984 3 3S 0.26207 0.00000 0.00000 0.00000 0.05940 4 4S 0.32431 0.00000 0.00000 0.00000 -0.65780 5 5S 0.55260 0.00000 0.00000 0.00000 3.00042 6 6S 0.26035 0.00000 0.00000 0.00000 -2.59818 7 7PX 0.00000 -0.07776 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 -0.07776 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.07776 0.00000 10 8PX 0.00000 -0.01446 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.01446 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.01446 0.00000 13 9PX 0.00000 0.30145 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.30145 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.30145 0.00000 16 10PX 0.00000 -0.25591 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.25591 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.25591 0.00000 19 11PX 0.00000 1.06161 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.06161 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 1.06161 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 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 -- 0.11427 0.11427 0.11427 0.25039 0.25039 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX -0.10678 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 -0.10678 0.00000 0.00000 9 7PZ 0.00000 -0.10678 0.00000 0.00000 0.00000 10 8PX 0.22670 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.22670 0.00000 0.00000 12 8PZ 0.00000 0.22670 0.00000 0.00000 0.00000 13 9PX -0.47681 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.47681 0.00000 0.00000 15 9PZ 0.00000 -0.47681 0.00000 0.00000 0.00000 16 10PX 2.10959 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 2.10959 0.00000 0.00000 18 10PZ 0.00000 2.10959 0.00000 0.00000 0.00000 19 11PX -1.59366 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 -1.59366 0.00000 0.00000 21 11PZ 0.00000 -1.59366 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 1.48998 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 1.52987 25 12D+2 0.00000 0.00000 0.00000 -0.34707 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 -0.83581 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.85818 30 13D+2 0.00000 0.00000 0.00000 0.19469 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.30861 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.31687 35 14D+2 0.00000 0.00000 0.00000 -0.07189 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 56 17G+3 0.00000 57 17G-3 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Mg 1S 1.99995 0.99997 0.99997 0.00000 2 2S 1.21634 0.60817 0.60817 0.00000 3 3S 0.73983 0.36991 0.36991 0.00000 4 4S 0.53369 0.26684 0.26684 0.00000 5 5S 1.04393 0.52196 0.52196 0.00000 6 6S 0.46626 0.23313 0.23313 0.00000 7 7PX 2.00350 1.00175 1.00175 0.00000 8 7PY 2.00350 1.00175 1.00175 0.00000 9 7PZ 2.00350 1.00175 1.00175 0.00000 10 8PX -0.00631 -0.00315 -0.00315 0.00000 11 8PY -0.00631 -0.00315 -0.00315 0.00000 12 8PZ -0.00631 -0.00315 -0.00315 0.00000 13 9PX 0.00307 0.00154 0.00154 0.00000 14 9PY 0.00307 0.00154 0.00154 0.00000 15 9PZ 0.00307 0.00154 0.00154 0.00000 16 10PX -0.00030 -0.00015 -0.00015 0.00000 17 10PY -0.00030 -0.00015 -0.00015 0.00000 18 10PZ -0.00030 -0.00015 -0.00015 0.00000 19 11PX 0.00003 0.00002 0.00002 0.00000 20 11PY 0.00003 0.00002 0.00002 0.00000 21 11PZ 0.00003 0.00002 0.00002 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 59 17G-4 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): = 29.6071 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= -13.2742 YY= -13.2742 ZZ= -13.2742 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= -41.7592 YYYY= -41.7592 ZZZZ= -41.7592 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9197 XXZZ= -13.9197 YYZZ= -13.9197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-4.790435518107D+02 KE= 1.996132465477D+02 Symmetry AG KE= 1.531071569239D+02 Symmetry B1G KE= 3.252137133742D-61 Symmetry B2G KE= 2.879362944752D-61 Symmetry B3G KE= 3.492908256180D-61 Symmetry AU KE= 1.992158875348D-61 Symmetry B1U KE= 1.550202987460D+01 Symmetry B2U KE= 1.550202987460D+01 Symmetry B3U KE= 1.550202987460D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -49.031753 67.274512 2 (A1G)--O -3.767712 8.743416 3 (T1U)--O -2.282189 7.751015 4 (T1U)--O -2.282189 7.751015 5 (T1U)--O -2.282189 7.751015 6 (A1G)--O -0.253049 0.535651 7 (T1U)--V 0.028925 0.111328 8 (T1U)--V 0.028925 0.111328 9 (T1U)--V 0.028925 0.111328 10 (A1G)--V 0.090287 0.217568 11 (T1U)--V 0.114266 0.290177 12 (T1U)--V 0.114266 0.290177 13 (T1U)--V 0.114266 0.290177 14 (EG)--V 0.250393 0.311916 15 (T2G)--V 0.250393 0.311916 16 (T2G)--V 0.250393 0.311916 17 (T2G)--V 0.250393 0.311916 18 (EG)--V 0.250393 0.311916 19 (T1U)--V 0.372073 0.762837 20 (T1U)--V 0.372073 0.762837 21 (T1U)--V 0.372073 0.762837 22 (A1G)--V 0.467458 1.296590 23 V 0.665834 0.733581 24 V 0.665834 0.733581 25 (A2U)--V 0.665834 0.733581 26 V 0.665834 0.733581 27 V 0.665834 0.733581 28 V 0.665834 0.733581 29 V 0.665834 0.733581 30 (T2G)--V 0.714503 0.892504 31 (T2G)--V 0.714503 0.892504 32 (T2G)--V 0.714503 0.892504 33 (EG)--V 0.714503 0.892504 34 (EG)--V 0.714503 0.892504 35 (T1U)--V 1.069735 2.121847 36 (T1U)--V 1.069735 2.121847 37 (T1U)--V 1.069735 2.121847 38 (T2G)--V 1.542591 1.688500 39 V 1.542591 1.688500 40 V 1.542591 1.688500 41 (T2G)--V 1.542591 1.688500 42 V 1.542591 1.688500 43 V 1.542591 1.688500 44 V 1.542591 1.688500 45 (T2G)--V 1.542591 1.688500 46 V 1.542591 1.688500 47 (EG)--V 1.553240 2.046507 48 (T2G)--V 1.553240 2.046507 49 (T2G)--V 1.553240 2.046507 50 (EG)--V 1.553240 2.046507 51 (T2G)--V 1.553240 2.046507 52 V 1.780653 2.085841 53 (A2U)--V 1.780653 2.085841 54 V 1.780653 2.085841 55 V 1.780653 2.085841 56 V 1.780653 2.085841 57 V 1.780653 2.085841 58 V 1.780653 2.085841 59 (A1G)--V 3.754548 9.365624 Total kinetic energy from orbitals= 1.996132465477D+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 Fri Mar 29 14:05:10 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Mg1\LOOS\29-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6142329\MP2=-199.66 85918\MP3=-199.674403\PUHF=-199.6142329\PMP2-0=-199.6685918\MP4SDQ=-19 9.6771307\CCSD=-199.6785753\CCSD(T)=-199.6797644\RMSD=5.479e-10\PG=OH [O(Mg1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 1 minutes 20.2 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 14:05:11 2019.