Entering Gaussian System, Link 0=g09 Input=HCO.inp Output=HCO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106496.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106497. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C O 1 CO H 1 CH 2 HCO Variables: CO 1.17621 CH 1.1286 HCO 124.03532 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 16 1 AtmWgt= 12.0000000 15.9949146 1.0078250 NucSpn= 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.176211 3 1 0 0.935259 0.000000 -0.631679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.176211 0.000000 3 H 1.128595 2.035479 0.000000 Stoichiometry CHO(2) Framework group CS[SG(CHO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062351 0.585200 0.000000 2 8 0 0.062351 -0.591010 0.000000 3 1 0 -0.872908 1.216880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 Leave Link 202 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 57 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 0.117825528522 -1.116847539523 0.000000000000 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 11 S 7 bf 25 - 25 0.117825528522 -1.116847539523 0.000000000000 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 12 S 1 bf 26 - 26 0.117825528522 -1.116847539523 0.000000000000 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 0.117825528522 -1.116847539523 0.000000000000 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 0.117825528522 -1.116847539523 0.000000000000 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 15 P 1 bf 31 - 33 0.117825528522 -1.116847539523 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 0.117825528522 -1.116847539523 0.000000000000 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 0.117825528522 -1.116847539523 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 0.117825528522 -1.116847539523 0.000000000000 0.3320000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 -1.649557399306 2.299569308049 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 -1.649557399306 2.299569308049 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 -1.649557399306 2.299569308049 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 -1.649557399306 2.299569308049 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 -1.649557399306 2.299569308049 0.000000000000 0.1410000000D+00 0.1000000000D+01 There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 26.4883024281 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= 3 NActive= 3 NUniq= 3 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 Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.0 (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= 55 RedAO= T EigKep= 1.44D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 Leave Link 302 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= -113.260703954232 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 2-A'. Leave Link 401 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.8 (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=2111535. IVT= 30874 IEndB= 30874 NGot= 13421772800 MDV= 13420508160 LenX= 13420508160 LenY= 13420504238 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.224164303914 DIIS: error= 2.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.224164303914 IErMin= 1 ErrMin= 2.54D-02 ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-02 BMatP= 6.96D-02 IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.78D-03 MaxDP=8.20D-02 OVMax= 7.87D-02 Cycle 2 Pass 1 IDiag 1: E= -113.241272236186 Delta-E= -0.017107932272 Rises=F Damp=T DIIS: error= 1.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.241272236186 IErMin= 2 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 6.96D-02 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: -0.468D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.388D+00 0.139D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.31D-03 MaxDP=4.93D-02 DE=-1.71D-02 OVMax= 7.51D-02 Cycle 3 Pass 1 IDiag 1: E= -113.257339533618 Delta-E= -0.016067297431 Rises=F Damp=F DIIS: error= 8.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.257339533618 IErMin= 3 ErrMin= 8.86D-03 ErrMax= 8.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02 Coeff-Com: -0.356D+00 0.670D+00 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.324D+00 0.611D+00 0.713D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.87D-03 MaxDP=4.71D-02 DE=-1.61D-02 OVMax= 4.99D-02 Cycle 4 Pass 1 IDiag 1: E= -113.260987494496 Delta-E= -0.003647960878 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.260987494496 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.735D-01 0.122D+00 0.112D+00 0.840D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.728D-01 0.121D+00 0.110D+00 0.841D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=3.66D-02 DE=-3.65D-03 OVMax= 2.22D-02 Cycle 5 Pass 1 IDiag 1: E= -113.261274526696 Delta-E= -0.000287032200 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.261274526696 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.260D-01-0.429D-01-0.174D+00 0.164D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.257D-01-0.424D-01-0.172D+00 0.163D+00 0.103D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=3.07D-02 DE=-2.87D-04 OVMax= 1.81D-02 Cycle 6 Pass 1 IDiag 1: E= -113.261449714086 Delta-E= -0.000175187390 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.261449714086 IErMin= 6 ErrMin= 6.31D-04 ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.77D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 Coeff-Com: 0.216D-01-0.339D-01-0.133D+00 0.223D-01 0.500D+00 0.622D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D-01-0.337D-01-0.132D+00 0.221D-01 0.497D+00 0.625D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.91D-04 MaxDP=1.84D-02 DE=-1.75D-04 OVMax= 8.73D-03 Cycle 7 Pass 1 IDiag 1: E= -113.261502475914 Delta-E= -0.000052761828 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.261502475914 IErMin= 7 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: 0.178D-02-0.160D-02-0.315D-01 0.564D-01-0.983D-01 0.272D-01 Coeff-Com: 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.178D-02-0.159D-02-0.313D-01 0.562D-01-0.979D-01 0.271D-01 Coeff: 0.105D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=4.66D-03 DE=-5.28D-05 OVMax= 3.01D-03 Cycle 8 Pass 1 IDiag 1: E= -113.261532148321 Delta-E= -0.000029672407 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.261532148321 IErMin= 8 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.91D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.117D-02-0.158D-02-0.722D-02 0.216D-01-0.592D-01-0.245D+00 Coeff-Com: -0.157D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.117D-02-0.158D-02-0.720D-02 0.215D-01-0.590D-01-0.245D+00 Coeff: -0.156D+00 0.145D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 2.18D-03 Cycle 9 Pass 1 IDiag 1: E= -113.261549689211 Delta-E= -0.000017540890 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.261549689211 IErMin= 9 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.249D-02-0.445D-02-0.417D-02-0.203D-01 0.969D-01 0.233D-02 Coeff-Com: -0.525D+00 0.494D-01 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D-02-0.445D-02-0.416D-02-0.203D-01 0.968D-01 0.233D-02 Coeff: -0.524D+00 0.493D-01 0.140D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=1.50D-03 DE=-1.75D-05 OVMax= 1.49D-03 Cycle 10 Pass 1 IDiag 1: E= -113.261553084611 Delta-E= -0.000003395399 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.261553084611 IErMin=10 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 Coeff-Com: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 Coeff: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 Coeff: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.42D-04 DE=-3.40D-06 OVMax= 3.11D-04 Cycle 11 Pass 1 IDiag 1: E= -113.261553201268 Delta-E= -0.000000116657 Rises=F Damp=F DIIS: error= 5.53D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.261553201268 IErMin=11 ErrMin= 5.53D-06 ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 Coeff-Com: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 Coeff: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 Coeff: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 8.22D-05 Cycle 12 Pass 1 IDiag 1: E= -113.261553208520 Delta-E= -0.000000007253 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -113.261553208520 IErMin=12 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 Coeff-Com: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 Coeff: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 Coeff: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.43D-05 DE=-7.25D-09 OVMax= 3.37D-05 Cycle 13 Pass 1 IDiag 1: E= -113.261553209001 Delta-E= -0.000000000481 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -113.261553209001 IErMin=13 ErrMin= 7.10D-07 ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 Coeff-Com: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 Coeff-Com: 0.939D+00 Coeff: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 Coeff: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 Coeff: 0.939D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.01D-05 DE=-4.81D-10 OVMax= 1.33D-05 Cycle 14 Pass 1 IDiag 1: E= -113.261553209058 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -113.261553209058 IErMin=14 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 Coeff-Com: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 Coeff-Com: 0.266D+00 0.826D+00 Coeff: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 Coeff: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 Coeff: 0.266D+00 0.826D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=9.54D-06 DE=-5.67D-11 OVMax= 5.12D-06 Cycle 15 Pass 1 IDiag 1: E= -113.261553209073 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -113.261553209073 IErMin=15 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 7.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 Coeff-Com: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 Coeff-Com: -0.514D-01 0.103D+00 0.965D+00 Coeff: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 Coeff: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 Coeff: -0.514D-01 0.103D+00 0.965D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.38D-06 DE=-1.45D-11 OVMax= 1.10D-06 Cycle 16 Pass 1 IDiag 1: E= -113.261553209074 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -113.261553209074 IErMin=16 ErrMin= 3.30D-08 ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 7.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 Coeff-Com: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 Coeff-Com: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 Coeff: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 Coeff: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 Coeff: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.49D-07 DE=-1.51D-12 OVMax= 3.11D-07 Cycle 17 Pass 1 IDiag 1: E= -113.261553209075 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.22D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -113.261553209075 IErMin=17 ErrMin= 3.22D-09 ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-16 BMatP= 6.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.67D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.81D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 Coeff-Com: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 Coeff-Com: -0.537D-01-0.253D-01 0.108D+01 Coeff: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 Coeff: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 Coeff: -0.537D-01-0.253D-01 0.108D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=6.90D-08 DE=-7.11D-13 OVMax= 4.33D-08 SCF Done: E(ROHF) = -113.261553209 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.130611042765D+02 PE=-3.199274725353D+02 EE= 6.711651262166D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 15.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.10D-04 Largest core mixing into a valence orbital is 3.64D-05 Largest valence mixing into a core orbital is 1.27D-04 Largest core mixing into a valence orbital is 4.12D-05 Range of M.O.s used for correlation: 3 55 NBasis= 55 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 53 NOA= 6 NOB= 5 NVA= 47 NVB= 48 **** Warning!!: The largest alpha MO coefficient is 0.10070120D+02 **** Warning!!: The largest beta MO coefficient is 0.10022408D+02 Singles contribution to E2= -0.3091933851D-02 Leave Link 801 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 13421543465 LASXX= 209374 LTotXX= 209374 LenRXX= 209374 LTotAB= 226553 MaxLAS= 562860 LenRXY= 562860 NonZer= 589572 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2214026 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (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= 13421543465 LASXX= 176407 LTotXX= 176407 LenRXX= 469050 LTotAB= 148944 MaxLAS= 469050 LenRXY= 148944 NonZer= 491310 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2059786 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1285327457D-01 E2= -0.4180187935D-01 alpha-beta T2 = 0.7440223810D-01 E2= -0.2302774094D+00 beta-beta T2 = 0.1444284914D-01 E2= -0.4113929651D-01 ANorm= 0.1050614018D+01 E2 = -0.3163105192D+00 EUMP2 = -0.11357786372823D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.11326155321D+03 E(PMP2)= -0.11357786373D+03 Leave Link 804 at Thu Apr 4 19:04:38 2019, MaxMem= 13421772800 cpu: 12.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 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=2055101. 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= 1540 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= 86 NAB= 30 NAA= 15 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. MP4(R+Q)= 0.56000903D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.7471139D-02 conv= 1.00D-05. RLE energy= -0.3108766122 E3= -0.14456590D-03 EROMP3= -0.11357800829D+03 E4(SDQ)= -0.10394965D-01 ROMP4(SDQ)= -0.11358840326D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31077916 E(Corr)= -113.57233237 NORM(A)= 0.10483734D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.0513855D-01 conv= 1.00D-05. RLE energy= -0.3108074664 DE(Corr)= -0.31004217 E(CORR)= -113.57159538 Delta= 7.37D-04 NORM(A)= 0.10482998D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.3079360D-01 conv= 1.00D-05. RLE energy= -0.3166276309 DE(Corr)= -0.31255030 E(CORR)= -113.57410351 Delta=-2.51D-03 NORM(A)= 0.10516763D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2774209D-01 conv= 1.00D-05. RLE energy= -0.3319496609 DE(Corr)= -0.31627962 E(CORR)= -113.57783283 Delta=-3.73D-03 NORM(A)= 0.10765104D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1534797D-01 conv= 1.00D-05. RLE energy= -0.3244196147 DE(Corr)= -0.33302257 E(CORR)= -113.59457578 Delta=-1.67D-02 NORM(A)= 0.10620545D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.9552880D-02 conv= 1.00D-05. RLE energy= -0.3253598040 DE(Corr)= -0.32416991 E(CORR)= -113.58572312 Delta= 8.85D-03 NORM(A)= 0.10643017D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.2860241D-03 conv= 1.00D-05. RLE energy= -0.3253409078 DE(Corr)= -0.32536705 E(CORR)= -113.58692026 Delta=-1.20D-03 NORM(A)= 0.10644232D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2717393D-03 conv= 1.00D-05. RLE energy= -0.3253539938 DE(Corr)= -0.32536739 E(CORR)= -113.58692060 Delta=-3.34D-07 NORM(A)= 0.10644264D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.0858657D-03 conv= 1.00D-05. RLE energy= -0.3253549937 DE(Corr)= -0.32534640 E(CORR)= -113.58689961 Delta= 2.10D-05 NORM(A)= 0.10644436D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.6064927D-04 conv= 1.00D-05. RLE energy= -0.3253535314 DE(Corr)= -0.32535567 E(CORR)= -113.58690887 Delta=-9.27D-06 NORM(A)= 0.10644376D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.6364444D-04 conv= 1.00D-05. RLE energy= -0.3253539287 DE(Corr)= -0.32535307 E(CORR)= -113.58690628 Delta= 2.59D-06 NORM(A)= 0.10644385D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 7.2780840D-05 conv= 1.00D-05. RLE energy= -0.3253545494 DE(Corr)= -0.32535442 E(CORR)= -113.58690763 Delta=-1.35D-06 NORM(A)= 0.10644392D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.4796818D-05 conv= 1.00D-05. RLE energy= -0.3253547123 DE(Corr)= -0.32535445 E(CORR)= -113.58690766 Delta=-2.72D-08 NORM(A)= 0.10644403D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.7891804D-05 conv= 1.00D-05. RLE energy= -0.3253547203 DE(Corr)= -0.32535470 E(CORR)= -113.58690791 Delta=-2.55D-07 NORM(A)= 0.10644410D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 8.9218167D-06 conv= 1.00D-05. RLE energy= -0.3253548833 DE(Corr)= -0.32535484 E(CORR)= -113.58690805 Delta=-1.36D-07 NORM(A)= 0.10644413D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.9346771D-06 conv= 1.00D-05. RLE energy= -0.3253548281 DE(Corr)= -0.32535482 E(CORR)= -113.58690803 Delta= 1.52D-08 NORM(A)= 0.10644414D+01 CI/CC converged in 16 iterations to DelEn= 1.52D-08 Conv= 1.00D-07 ErrA1= 4.93D-06 Conv= 1.00D-05 Largest amplitude= 8.16D-02 Time for triples= 1028.43 seconds. T4(CCSD)= -0.14402907D-01 T5(CCSD)= 0.18085796D-02 CCSD(T)= -0.11359950236D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:05:37 2019, MaxMem= 13421772800 cpu: 1381.9 (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 (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 2-A'. 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0.00021 43 9D+1 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00157 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00049 46 9D-2 0.00048 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00007 0.00053 0.00000 0.00000 0.00068 48 2S 0.00011 0.00029 0.00000 0.00000 0.00036 49 3S 0.00000 0.00000 0.00000 0.00000 0.00001 50 4PX 0.00000 0.00002 0.00000 0.00000 0.00006 51 4PY 0.00001 0.00001 0.00000 0.00000 0.00001 52 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 53 5PX -0.00001 0.00001 0.00000 0.00000 0.00009 54 5PY 0.00007 0.00004 0.00000 0.00000 -0.00003 55 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 46 47 48 49 50 46 9D-2 0.00086 47 3 H 1S 0.00082 0.36473 48 2S 0.00068 0.11209 0.09455 49 3S 0.00000 0.00566 0.00671 0.00125 50 4PX 0.00001 0.00000 0.00000 0.00000 0.00203 51 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PX -0.00009 0.00000 0.00000 0.00000 0.00036 54 5PY 0.00027 0.00000 0.00000 0.00000 0.00000 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PY 0.00095 52 4PZ 0.00000 0.00017 53 5PX 0.00000 0.00000 0.00194 54 5PY 0.00029 0.00000 0.00000 0.00473 55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00017 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99961 0.99991 0.99970 0.00021 2 2S 0.74123 0.40106 0.34017 0.06089 3 3S 0.55914 0.33323 0.22591 0.10732 4 4S -0.02305 -0.00577 -0.01728 0.01151 5 5PX 0.62994 0.44328 0.18666 0.25662 6 5PY 0.76543 0.41588 0.34955 0.06632 7 5PZ 0.34974 0.17487 0.17487 0.00000 8 6PX 0.21461 0.19086 0.02375 0.16711 9 6PY 0.08307 0.05179 0.03128 0.02051 10 6PZ 0.16897 0.08449 0.08449 0.00000 11 7PX 0.00792 0.01133 -0.00341 0.01474 12 7PY -0.00406 -0.00185 -0.00221 0.00037 13 7PZ -0.00070 -0.00035 -0.00035 0.00000 14 8D 0 0.00628 0.00355 0.00273 0.00082 15 8D+1 0.00006 0.00003 0.00003 0.00000 16 8D-1 0.03435 0.01717 0.01717 0.00000 17 8D+2 0.02659 0.01329 0.01330 -0.00001 18 8D-2 0.06077 0.04021 0.02056 0.01965 19 9D 0 -0.00160 -0.00074 -0.00086 0.00011 20 9D+1 0.00016 0.00008 0.00008 0.00000 21 9D-1 -0.00828 -0.00414 -0.00414 0.00000 22 9D+2 -0.00853 -0.00380 -0.00473 0.00094 23 9D-2 0.01339 0.01721 -0.00381 0.02102 24 2 O 1S 1.99919 0.99960 0.99959 0.00001 25 2S 0.86171 0.43150 0.43021 0.00129 26 3S 0.95387 0.47612 0.47775 -0.00163 27 4S 0.07665 0.03902 0.03763 0.00139 28 5PX 1.01839 0.57112 0.44727 0.12385 29 5PY 0.94529 0.47695 0.46835 0.00860 30 5PZ 0.79798 0.39899 0.39899 0.00000 31 6PX 0.66593 0.35413 0.31180 0.04233 32 6PY 0.37029 0.18339 0.18690 -0.00351 33 6PZ 0.59942 0.29971 0.29971 0.00000 34 7PX 0.02722 0.00774 0.01948 -0.01173 35 7PY -0.00530 -0.00302 -0.00229 -0.00073 36 7PZ 0.04088 0.02044 0.02044 0.00000 37 8D 0 0.00242 0.00122 0.00120 0.00002 38 8D+1 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00646 0.00323 0.00323 0.00000 40 8D+2 0.00784 0.00392 0.00392 0.00000 41 8D-2 0.00521 0.00282 0.00240 0.00042 42 9D 0 0.00095 0.00051 0.00044 0.00007 43 9D+1 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.01446 0.00723 0.00723 0.00000 45 9D+2 0.00178 0.00115 0.00063 0.00051 46 9D-2 0.01102 0.00614 0.00487 0.00127 47 3 H 1S 0.71710 0.39568 0.32141 0.07427 48 2S 0.22578 0.11774 0.10804 0.00970 49 3S 0.01499 0.00705 0.00794 -0.00089 50 4PX 0.01879 0.00984 0.00895 0.00090 51 4PY 0.00867 0.00491 0.00375 0.00116 52 4PZ 0.00223 0.00112 0.00112 0.00000 53 5PX -0.00543 -0.00060 -0.00483 0.00424 54 5PY 0.00694 0.00364 0.00330 0.00034 55 5PZ -0.00575 -0.00287 -0.00287 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.921121 0.421189 0.272724 2 O 0.421189 7.990446 -0.009985 3 H 0.272724 -0.009985 0.720576 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.919585 -0.146345 -0.025099 2 O -0.146345 0.322020 -0.013522 3 H -0.025099 -0.013522 0.128329 Mulliken charges and spin densities: 1 2 1 C 0.384966 0.748141 2 O -0.401651 0.162152 3 H 0.016685 0.089707 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.401651 0.837848 2 O -0.401651 0.162152 Electronic spatial extent (au): = 50.7372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9301 Y= 1.9931 Z= 0.0000 Tot= 2.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3603 YY= -11.5772 ZZ= -10.9807 XY= -1.1019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0543 YY= -0.2711 ZZ= 0.3254 XY= -1.1019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4040 YYY= -1.7926 ZZZ= 0.0000 XYY= -1.7854 XXY= -0.3467 XXZ= 0.0000 XZZ= -0.1906 YZZ= -0.5612 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.7161 YYYY= -40.1716 ZZZZ= -9.7969 XXXY= 0.7605 XXXZ= 0.0000 YYYX= -0.1807 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9842 XXZZ= -4.2191 YYZZ= -8.2247 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5966 N-N= 2.648830242808D+01 E-N=-3.199274725487D+02 KE= 1.130611042765D+02 Symmetry A' KE= 1.093614453366D+02 Symmetry A" KE= 3.699658939915D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.628517 29.202514 2 O -11.370936 16.037633 3 O -1.466257 2.790730 4 O -0.857908 1.838793 5 O -0.710156 1.979056 6 O -0.646236 1.849829 7 O -0.583098 2.008131 8 O -0.380882 1.647730 9 V 0.034441 0.083063 10 V 0.067843 0.461108 11 V 0.089130 0.140842 12 V 0.099066 0.162202 13 V 0.147848 0.976937 14 V 0.161308 0.299034 15 V 0.219965 0.271595 16 V 0.248187 0.431314 17 V 0.258001 0.525786 18 V 0.286580 0.697002 19 V 0.330535 0.639807 20 V 0.363447 0.533440 21 V 0.418519 0.583121 22 V 0.471445 0.665461 23 V 0.510387 0.775160 24 V 0.516100 0.816027 25 V 0.582402 0.885262 26 V 0.622244 0.816635 27 V 0.654482 1.348266 28 V 0.715574 1.454225 29 V 0.790542 1.745262 30 V 0.852194 1.705018 31 V 0.908666 2.436862 32 V 0.978495 1.857967 33 V 1.137245 1.342131 34 V 1.155838 1.556968 35 V 1.215626 2.067996 36 V 1.218146 1.961858 37 V 1.401852 2.819893 38 V 1.512899 2.138661 39 V 1.546922 2.590682 40 V 1.663658 3.836820 41 V 1.664099 2.684661 42 V 1.798095 3.503987 43 V 1.880949 2.565929 44 V 1.959523 3.307901 45 V 2.136322 3.281666 46 V 2.156691 2.683307 47 V 2.184876 3.250237 48 V 2.364660 3.765630 49 V 2.710570 4.126222 50 V 3.103928 5.067030 51 V 3.615451 4.861213 52 V 3.618529 4.866564 53 V 3.710006 5.024535 54 V 3.769212 5.086011 55 V 4.048271 5.915854 Total kinetic energy from orbitals= 1.147088343696D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.36939 415.26106 148.17547 138.51618 2 O(17) 0.02652 -16.07846 -5.73719 -5.36320 3 H(1) 0.04811 215.03689 76.73051 71.72859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.474926 -0.115958 -0.358968 2 Atom 0.753741 -0.301907 -0.451834 3 Atom 0.027014 0.006886 -0.033900 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.432447 0.000000 0.000000 2 Atom 0.328632 0.000000 0.000000 3 Atom -0.033433 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3590 -48.170 -17.188 -16.068 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3442 -46.195 -16.483 -15.409 -0.4668 0.8843 0.0000 Bcc 0.7032 94.365 33.672 31.477 0.8843 0.4668 0.0000 Baa -0.4518 32.694 11.666 10.906 0.0000 0.0000 1.0000 2 O(17) Bbb -0.3959 28.644 10.221 9.554 -0.2749 0.9615 0.0000 Bcc 0.8477 -61.338 -21.887 -20.460 0.9615 0.2749 0.0000 Baa -0.0339 -18.087 -6.454 -6.033 0.0000 0.0000 1.0000 3 H(1) Bbb -0.0180 -9.585 -3.420 -3.197 0.5966 0.8026 0.0000 Bcc 0.0519 27.673 9.874 9.231 0.8026 -0.5966 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1O1(2)\LOOS\04-Apr -2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17 621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2 -A'\HF=-113.2615532\MP2=-113.5778637\MP3=-113.5780083\PUHF=-113.261553 2\PMP2-0=-113.5778637\MP4SDQ=-113.5884033\CCSD=-113.586908\CCSD(T)=-11 3.5995024\RMSD=3.909e-09\PG=CS [SG(C1H1O1)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 23 minutes 59.7 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:05:38 2019.