Entering Gaussian System, Link 0=g09 Input=P2.inp Output=P2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40006.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40007. 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 26-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 Tue Mar 26 00:04:01 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P P 1 PP Variables: PP 1.89532 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 31 31 AtmWgt= 30.9737634 30.9737634 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 AtZNuc= 15.0000000 15.0000000 Leave Link 101 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 1.895316 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.947658 2 15 0 0.000000 0.000000 -0.947658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 Leave Link 202 at Tue Mar 26 00:04:02 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: 20 primitive shells out of 100 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.790814276611 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.790814276611 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.790814276611 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.790814276611 0.3730000000D+00 0.1000000000D+01 Atom P2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.790814276611 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.790814276611 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.790814276611 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.790814276611 0.1232000000D+00 0.1000000000D+01 Atom P2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.790814276611 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.790814276611 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.790814276611 0.1186000000D+00 0.1000000000D+01 Atom P2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.790814276611 0.3730000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 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 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 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. 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.8205847303 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T EigKep= 1.67D-02 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.770964461928 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112496. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -681.431905902798 DIIS: error= 4.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -681.431905902798 IErMin= 1 ErrMin= 4.16D-02 ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.393 Goal= None Shift= 0.000 GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.58D-03 MaxDP=4.47D-02 OVMax= 6.29D-02 Cycle 2 Pass 1 IDiag 1: E= -681.448575227424 Delta-E= -0.016669324626 Rises=F Damp=T DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -681.448575227424 IErMin= 2 ErrMin= 2.16D-02 ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 5.87D-02 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.784D+00 0.178D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=2.92D-03 MaxDP=1.93D-02 DE=-1.67D-02 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: E= -681.465575417768 Delta-E= -0.017000190344 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -681.465575417768 IErMin= 3 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.53D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.441D-01 0.661D-01 0.978D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.435D-01 0.652D-01 0.978D+00 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=4.02D-03 DE=-1.70D-02 OVMax= 5.09D-03 Cycle 4 Pass 1 IDiag 1: E= -681.465683863687 Delta-E= -0.000108445918 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -681.465683863687 IErMin= 4 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 4.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.546D-01-0.104D+00-0.330D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.544D-01-0.104D+00-0.328D+00 0.138D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.32D-03 DE=-1.08D-04 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: E= -681.465696673068 Delta-E= -0.000012809381 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -681.465696673068 IErMin= 5 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 Coeff: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=5.61D-05 DE=-1.28D-05 OVMax= 7.06D-05 Cycle 6 Pass 1 IDiag 1: E= -681.465696766019 Delta-E= -0.000000092951 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -681.465696766019 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 Coeff: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.08D-05 DE=-9.30D-08 OVMax= 1.23D-06 Cycle 7 Pass 1 IDiag 1: E= -681.465696773403 Delta-E= -0.000000007384 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -681.465696773403 IErMin= 7 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 Coeff-Com: 0.115D+01 Coeff: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 Coeff: 0.115D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=3.89D-06 DE=-7.38D-09 OVMax= 2.26D-07 Cycle 8 Pass 1 IDiag 1: E= -681.465696773448 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -681.465696773448 IErMin= 8 ErrMin= 6.44D-08 ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 Coeff-Com: -0.170D+00 0.116D+01 Coeff: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 Coeff: -0.170D+00 0.116D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=6.13D-07 DE=-4.46D-11 OVMax= 8.35D-08 Cycle 9 Pass 1 IDiag 1: E= -681.465696773447 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.52D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -681.465696773448 IErMin= 9 ErrMin= 4.52D-09 ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 8.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 Coeff-Com: 0.121D-01-0.138D+00 0.113D+01 Coeff: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 Coeff: 0.121D-01-0.138D+00 0.113D+01 Gap= 0.399 Goal= None Shift= 0.000 RMSDP=2.15D-09 MaxDP=2.80D-08 DE= 3.41D-13 OVMax= 1.74D-09 SCF Done: E(ROHF) = -681.465696773 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.813544649006D+02 PE=-1.749737458945D+03 EE= 3.240967125407D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:04:03 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= 8 NOp2=8 NOpUse= 8 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= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+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 3.88D-04 Largest core mixing into a valence orbital is 2.68D-04 Largest valence mixing into a core orbital is 3.88D-04 Largest core mixing into a valence orbital is 2.68D-04 Range of M.O.s used for correlation: 11 36 NBasis= 36 NAE= 15 NBE= 15 NFC= 10 NFV= 0 NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 Singles contribution to E2= -0.4168975450D-17 Leave Link 801 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33342215 LASXX= 4769 LTotXX= 4769 LenRXX= 10489 LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 NonZer= 15258 LenScr= 720896 LnRSAI= 55510 LnScr1= 720896 LExtra= 0 Total= 1507791 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33342215 LASXX= 4769 LTotXX= 4769 LenRXX= 8489 LTotAB= 3720 MaxLAS= 55510 LenRXY= 0 NonZer= 13258 LenScr= 720896 LnRSAI= 55510 LnScr1= 720896 LExtra= 0 Total= 1505791 MaxDsk= -1 SrtSym= T 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 = 0.1949229685D-01 E2= -0.2907005363D-01 alpha-beta T2 = 0.1100534522D+00 E2= -0.1683586525D+00 beta-beta T2 = 0.1949229685D-01 E2= -0.2907005363D-01 ANorm= 0.1071931922D+01 E2 = -0.2264987597D+00 EUMP2 = -0.68169219553318D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68169219553D+03 Leave Link 804 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 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=1046801. 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= 666 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)= 0.23802302D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1178027D-01 conv= 1.00D-05. RLE energy= -0.2174560351 E3= -0.14383543D-01 EROMP3= -0.68170657908D+03 E4(SDQ)= -0.32821725D-02 ROMP4(SDQ)= -0.68170986125D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.21708000 E(Corr)= -681.68277677 NORM(A)= 0.10654460D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.3940250D-01 conv= 1.00D-05. RLE energy= -0.2222512770 DE(Corr)= -0.23148307 E(CORR)= -681.69717985 Delta=-1.44D-02 NORM(A)= 0.10679656D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2525214D-01 conv= 1.00D-05. RLE energy= -0.2311664731 DE(Corr)= -0.23478150 E(CORR)= -681.70047827 Delta=-3.30D-03 NORM(A)= 0.10747892D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.2590975D-01 conv= 1.00D-05. RLE energy= -0.2438887548 DE(Corr)= -0.23764646 E(CORR)= -681.70334324 Delta=-2.86D-03 NORM(A)= 0.10886822D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.6409075D-02 conv= 1.00D-05. RLE energy= -0.2433395345 DE(Corr)= -0.24417896 E(CORR)= -681.70987574 Delta=-6.53D-03 NORM(A)= 0.10884438D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.8743911D-02 conv= 1.00D-05. RLE energy= -0.2442883540 DE(Corr)= -0.24377423 E(CORR)= -681.70947100 Delta= 4.05D-04 NORM(A)= 0.10897713D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2741020D-03 conv= 1.00D-05. RLE energy= -0.2442910392 DE(Corr)= -0.24429920 E(CORR)= -681.70999598 Delta=-5.25D-04 NORM(A)= 0.10897768D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.6998321D-04 conv= 1.00D-05. RLE energy= -0.2442937626 DE(Corr)= -0.24429365 E(CORR)= -681.70999042 Delta= 5.55D-06 NORM(A)= 0.10897764D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2075827D-04 conv= 1.00D-05. RLE energy= -0.2442929206 DE(Corr)= -0.24429300 E(CORR)= -681.70998978 Delta= 6.46D-07 NORM(A)= 0.10897758D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.6656803D-05 conv= 1.00D-05. RLE energy= -0.2442934369 DE(Corr)= -0.24429319 E(CORR)= -681.70998996 Delta=-1.82D-07 NORM(A)= 0.10897762D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.7210117D-06 conv= 1.00D-05. RLE energy= -0.2442933107 DE(Corr)= -0.24429332 E(CORR)= -681.70999010 Delta=-1.35D-07 NORM(A)= 0.10897762D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.8749830D-06 conv= 1.00D-05. RLE energy= -0.2442933829 DE(Corr)= -0.24429337 E(CORR)= -681.70999014 Delta=-4.50D-08 NORM(A)= 0.10897763D+01 CI/CC converged in 12 iterations to DelEn=-4.50D-08 Conv= 1.00D-07 ErrA1= 1.87D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 14 14 16 16 -0.130581D+00 ABAB 15 15 17 17 -0.130581D+00 Largest amplitude= 1.31D-01 Time for triples= 7.72 seconds. T4(CCSD)= -0.14692598D-01 T5(CCSD)= 0.69566859D-03 CCSD(T)= -0.68172398707D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 12.6 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 Alpha occ. eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 Alpha occ. eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 Alpha virt. eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 Alpha virt. eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 Alpha virt. eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 Alpha virt. eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 Alpha virt. eigenvalues -- 1.42650 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 1 1 P 1S 0.70786 0.70786 -0.19112 -0.19110 -0.00067 2 2S -0.00273 -0.00272 0.73096 0.73153 0.00262 3 3S 0.00045 0.00053 0.02220 0.02412 -0.00094 4 4S -0.00022 -0.00049 -0.00637 -0.01343 -0.00025 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00003 -0.00002 -0.00161 -0.00135 0.70277 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00001 -0.00005 -0.00061 -0.00163 0.01240 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00001 0.00015 0.00039 0.00381 -0.00123 14 8D 0 -0.00003 0.00002 -0.00032 0.00065 -0.00060 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 19 2 P 1S 0.70786 -0.70786 -0.19112 0.19110 -0.00067 20 2S -0.00273 0.00272 0.73096 -0.73153 0.00262 21 3S 0.00045 -0.00053 0.02220 -0.02412 -0.00094 22 4S -0.00022 0.00049 -0.00637 0.01343 -0.00025 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00003 -0.00002 0.00161 -0.00135 -0.70277 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ -0.00001 -0.00005 0.00061 -0.00163 -0.01240 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00001 0.00015 -0.00039 0.00381 0.00123 32 8D 0 -0.00003 -0.00002 -0.00032 -0.00065 -0.00060 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00040 2 2S 0.00000 0.00000 0.00000 0.00000 0.00147 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00069 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00012 5 5PX 0.00000 0.70312 0.00000 0.70318 0.00000 6 5PY 0.70312 0.00000 0.70318 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 8 6PX 0.00000 0.01269 0.00000 0.01277 0.00000 9 6PY 0.01269 0.00000 0.01277 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 11 7PX 0.00000 -0.00144 0.00000 -0.00195 0.00000 12 7PY -0.00144 0.00000 -0.00195 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00053 15 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 16 8D-1 0.00000 0.00000 -0.00006 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 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00040 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00147 21 3S 0.00000 0.00000 0.00000 0.00000 0.00069 22 4S 0.00000 0.00000 0.00000 0.00000 0.00012 23 5PX 0.00000 0.70312 0.00000 -0.70318 0.00000 24 5PY 0.70312 0.00000 -0.70318 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 26 6PX 0.00000 0.01269 0.00000 -0.01277 0.00000 27 6PY 0.01269 0.00000 -0.01277 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 29 7PX 0.00000 -0.00144 0.00000 0.00195 0.00000 30 7PY -0.00144 0.00000 0.00195 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00053 33 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 34 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 1 1 P 1S 0.05035 0.05028 0.01305 0.00000 0.00000 2 2S -0.19473 -0.19191 -0.06244 0.00000 0.00000 3 3S 0.33992 0.36295 0.07763 0.00000 0.00000 4 4S 0.25533 0.38604 0.29065 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 6 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 7 5PZ 0.07083 -0.06586 -0.18247 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 9 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 10 6PZ -0.12972 0.14673 0.40616 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 12 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 13 7PZ -0.03845 0.10992 0.29102 0.00000 0.00000 14 8D 0 0.04184 -0.01425 -0.04441 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07464 16 8D-1 0.00000 0.00000 0.00000 -0.07464 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 19 2 P 1S 0.05035 -0.05028 0.01305 0.00000 0.00000 20 2S -0.19473 0.19191 -0.06244 0.00000 0.00000 21 3S 0.33992 -0.36295 0.07763 0.00000 0.00000 22 4S 0.25533 -0.38604 0.29065 0.00000 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 24 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 25 5PZ -0.07083 -0.06586 0.18247 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 27 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 28 6PZ 0.12972 0.14673 -0.40616 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 30 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 31 7PZ 0.03845 0.10992 -0.29102 0.00000 0.00000 32 8D 0 0.04184 0.01425 -0.04441 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.07464 34 8D-1 0.00000 0.00000 0.00000 0.07464 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 1 1 P 1S 0.00000 0.00000 0.02524 0.03537 0.00000 2 2S 0.00000 0.00000 -0.14881 0.09904 0.00000 3 3S 0.00000 0.00000 0.11057 0.71467 0.00000 4 4S 0.00000 0.00000 1.63456 -0.57231 0.00000 5 5PX 0.00000 -0.15284 0.00000 0.00000 0.00000 6 5PY -0.15284 0.00000 0.00000 0.00000 0.09461 7 5PZ 0.00000 0.00000 0.08697 0.06904 0.00000 8 6PX 0.00000 0.31974 0.00000 0.00000 0.00000 9 6PY 0.31974 0.00000 0.00000 0.00000 -0.42893 10 6PZ 0.00000 0.00000 -0.15790 -0.35430 0.00000 11 7PX 0.00000 0.64567 0.00000 0.00000 0.00000 12 7PY 0.64567 0.00000 0.00000 0.00000 0.49104 13 7PZ 0.00000 0.00000 -1.58003 0.54710 0.00000 14 8D 0 0.00000 0.00000 -0.06620 0.29639 0.00000 15 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000 16 8D-1 0.04830 0.00000 0.00000 0.00000 0.50319 17 8D+2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 19 2 P 1S 0.00000 0.00000 0.00000 1.08041 20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812 21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682 22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871 32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.25438 22 4S 0.24900 0.29892 23 5PX 0.00000 0.00000 1.01391 24 5PY 0.00000 0.00000 0.00000 1.01391 25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173 26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000 28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568 29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000 31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459 32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121 33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.11870 27 6PY 0.00000 0.11870 28 6PZ 0.00000 0.00000 0.20363 29 7PX 0.11696 0.00000 0.00000 0.11566 30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566 31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000 33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000 34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.09827 32 8D 0 0.01609 0.00393 33 8D+1 0.00000 0.00000 0.00557 34 8D-1 0.00000 0.00000 0.00000 0.00557 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.16082 2 2S -0.16189 2.29625 3 3S -0.00216 -0.03787 0.50876 4 4S 0.00314 -0.08867 0.42356 0.59784 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02783 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 -0.02308 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 -0.01002 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 19 2 P 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 20 2S 0.00000 0.00000 -0.00008 0.00144 0.00000 21 3S 0.00000 -0.00008 -0.00305 -0.01714 0.00000 22 4S -0.00007 0.00144 -0.01714 0.00046 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00104 0.00051 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00045 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00005 -0.00168 0.02869 -0.01397 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00226 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00013 -0.00241 0.03066 -0.03749 0.00000 32 8D 0 0.00004 -0.00132 0.00851 0.00110 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00043 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.02783 7 5PZ 0.00000 2.06346 8 6PX 0.00000 0.00000 0.23739 9 6PY -0.02308 0.00000 0.00000 0.23739 10 6PZ 0.00000 -0.04775 0.00000 0.00000 0.40726 11 7PX 0.00000 0.00000 0.14998 0.00000 0.00000 12 7PY -0.01002 0.00000 0.00000 0.14998 0.00000 13 7PZ 0.00000 -0.01151 0.00000 0.00000 0.17860 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 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00005 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00168 21 3S 0.00000 -0.00104 0.00000 0.00000 0.02869 22 4S 0.00000 0.00051 0.00000 0.00000 -0.01397 23 5PX 0.00000 0.00000 -0.00045 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 -0.00045 0.00000 25 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00446 26 6PX 0.00000 0.00000 0.01787 0.00000 0.00000 27 6PY -0.00045 0.00000 0.00000 0.01787 0.00000 28 6PZ 0.00000 -0.00446 0.00000 0.00000 0.09904 29 7PX 0.00000 0.00000 0.04643 0.00000 0.00000 30 7PY -0.00226 0.00000 0.00000 0.04643 0.00000 31 7PZ 0.00000 -0.00387 0.00000 0.00000 0.05714 32 8D 0 0.00000 -0.00128 0.00000 0.00000 0.01368 33 8D+1 0.00000 0.00000 0.00964 0.00000 0.00000 34 8D-1 -0.00043 0.00000 0.00000 0.00964 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.23132 12 7PY 0.00000 0.23132 13 7PZ 0.00000 0.00000 0.19653 14 8D 0 0.00000 0.00000 0.00000 0.00785 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01114 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 19 2 P 1S 0.00000 0.00000 0.00013 0.00004 0.00000 20 2S 0.00000 0.00000 -0.00241 -0.00132 0.00000 21 3S 0.00000 0.00000 0.03066 0.00851 0.00000 22 4S 0.00000 0.00000 -0.03749 0.00110 0.00000 23 5PX -0.00226 0.00000 0.00000 0.00000 -0.00043 24 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00387 -0.00128 0.00000 26 6PX 0.04643 0.00000 0.00000 0.00000 0.00964 27 6PY 0.00000 0.04643 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.05714 0.01368 0.00000 29 7PX 0.10810 0.00000 0.00000 0.00000 0.01144 30 7PY 0.00000 0.10810 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.03610 0.00104 0.00000 32 8D 0 0.00000 0.00000 0.00104 0.00145 0.00000 33 8D+1 0.01144 0.00000 0.00000 0.00000 0.00385 34 8D-1 0.00000 0.01144 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.01114 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 P 1S 0.00000 0.00000 0.00000 2.16082 20 2S 0.00000 0.00000 0.00000 -0.16189 2.29625 21 3S 0.00000 0.00000 0.00000 -0.00216 -0.03787 22 4S 0.00000 0.00000 0.00000 0.00314 -0.08867 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00043 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00964 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.01144 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00385 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.50876 22 4S 0.42356 0.59784 23 5PX 0.00000 0.00000 2.02783 24 5PY 0.00000 0.00000 0.00000 2.02783 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06346 26 6PX 0.00000 0.00000 -0.02308 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.02308 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04775 29 7PX 0.00000 0.00000 -0.01002 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.01002 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01151 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.23739 27 6PY 0.00000 0.23739 28 6PZ 0.00000 0.00000 0.40726 29 7PX 0.14998 0.00000 0.00000 0.23132 30 7PY 0.00000 0.14998 0.00000 0.00000 0.23132 31 7PZ 0.00000 0.00000 0.17860 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.19653 32 8D 0 0.00000 0.00785 33 8D+1 0.00000 0.00000 0.01114 34 8D-1 0.00000 0.00000 0.00000 0.01114 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 2 2S 2.00377 1.00189 1.00189 0.00000 3 3S 0.93884 0.46942 0.46942 0.00000 4 4S 0.87072 0.43536 0.43536 0.00000 5 5PX 1.99159 0.99580 0.99580 0.00000 6 5PY 1.99159 0.99580 0.99580 0.00000 7 5PZ 1.99405 0.99702 0.99702 0.00000 8 6PX 0.43778 0.21889 0.21889 0.00000 9 6PY 0.43778 0.21889 0.21889 0.00000 10 6PZ 0.71658 0.35829 0.35829 0.00000 11 7PX 0.53498 0.26749 0.26749 0.00000 12 7PY 0.53498 0.26749 0.26749 0.00000 13 7PZ 0.44492 0.22246 0.22246 0.00000 14 8D 0 0.03106 0.01553 0.01553 0.00000 15 8D+1 0.03565 0.01782 0.01782 0.00000 16 8D-1 0.03565 0.01782 0.01782 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 P 1S 2.00007 1.00003 1.00003 0.00000 20 2S 2.00377 1.00189 1.00189 0.00000 21 3S 0.93884 0.46942 0.46942 0.00000 22 4S 0.87072 0.43536 0.43536 0.00000 23 5PX 1.99159 0.99580 0.99580 0.00000 24 5PY 1.99159 0.99580 0.99580 0.00000 25 5PZ 1.99405 0.99702 0.99702 0.00000 26 6PX 0.43778 0.21889 0.21889 0.00000 27 6PY 0.43778 0.21889 0.21889 0.00000 28 6PZ 0.71658 0.35829 0.35829 0.00000 29 7PX 0.53498 0.26749 0.26749 0.00000 30 7PY 0.53498 0.26749 0.26749 0.00000 31 7PZ 0.44492 0.22246 0.22246 0.00000 32 8D 0 0.03106 0.01553 0.01553 0.00000 33 8D+1 0.03565 0.01782 0.01782 0.00000 34 8D-1 0.03565 0.01782 0.01782 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 P 14.232535 0.767465 2 P 0.767465 14.232535 Atomic-Atomic Spin Densities. 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 0.000000 2 P 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 P 0.000000 0.000000 2 P 0.000000 0.000000 Electronic spatial extent (au): = 154.4335 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= -26.2020 YY= -26.2020 ZZ= -25.9081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0979 YY= -0.0979 ZZ= 0.1959 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= -39.6028 YYYY= -39.6028 ZZZZ= -186.5458 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2009 XXZZ= -35.4640 YYZZ= -35.4640 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282058473027D+01 E-N=-1.749737459052D+03 KE= 6.813544649006D+02 Symmetry AG KE= 2.807756121486D+02 Symmetry B1G KE= 4.138313606232D-35 Symmetry B2G KE= 2.954986303182D+01 Symmetry B3G KE= 2.954986303182D+01 Symmetry AU KE= 2.581230648435D-34 Symmetry B1U KE= 2.776494349100D+02 Symmetry B2U KE= 3.191484588921D+01 Symmetry B3U KE= 3.191484588921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -79.976127 106.213138 2 (SGU)--O -79.976121 106.214269 3 (SGG)--O -7.518389 15.864371 4 (SGU)--O -7.517745 15.868110 5 (SGG)--O -5.410822 14.755769 6 (PIU)--O -5.409273 14.771619 7 (PIU)--O -5.409273 14.771619 8 (PIG)--O -5.409011 14.774932 9 (PIG)--O -5.409011 14.774932 10 (SGU)--O -5.408577 14.797239 11 (SGG)--O -0.903193 1.897601 12 (SGU)--O -0.604772 1.945099 13 (SGG)--O -0.404491 1.656927 14 (PIU)--O -0.368990 1.185804 15 (PIU)--O -0.368990 1.185804 16 (PIG)--V 0.029764 1.207277 17 (PIG)--V 0.029764 1.207277 18 (SGU)--V 0.220738 1.249638 19 (SGG)--V 0.390958 1.222769 20 (PIU)--V 0.496992 1.285774 21 (PIU)--V 0.496992 1.285774 22 (SGG)--V 0.526709 2.207073 23 (SGU)--V 0.584553 2.269162 24 (DLTG)--V 0.600615 1.230762 25 (DLTG)--V 0.600615 1.230762 26 (PIU)--V 0.643244 2.324080 27 (PIU)--V 0.643244 2.324080 28 (PIG)--V 0.657581 2.649913 29 (PIG)--V 0.657581 2.649913 30 (DLTU)--V 0.765170 1.395276 31 (DLTU)--V 0.765170 1.395276 32 (SGU)--V 0.789992 2.497393 33 (SGG)--V 0.982771 2.171115 34 (PIG)--V 1.027016 1.727854 35 (PIG)--V 1.027016 1.727854 36 (SGU)--V 1.426502 3.522154 Total kinetic energy from orbitals= 6.813544649006D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 2 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 P(31) 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 Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P2\LOOS\26-Mar-2019\0\\# p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version =ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968\MP2=-681.6921955\MP3=-68 1.7065791\PUHF=-681.4656968\PMP2-0=-681.6921955\MP4SDQ=-681.7098612\CC SD=-681.7099901\CCSD(T)=-681.7239871\RMSD=2.149e-09\PG=D*H [C*(P1.P1)] \\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:04:30 2019.