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/41552/Gau-192802.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 03:39:29 2019, MaxMem= 0 cpu: 0.0 (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 Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.117825528522 1.105868501355 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom O2 Shell 11 S 7 bf 31 - 31 0.117825528522 -1.116847539523 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 12 S 6 bf 32 - 32 0.117825528522 -1.116847539523 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 13 S 1 bf 33 - 33 0.117825528522 -1.116847539523 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 14 S 1 bf 34 - 34 0.117825528522 -1.116847539523 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 15 P 3 bf 35 - 37 0.117825528522 -1.116847539523 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 16 P 1 bf 38 - 40 0.117825528522 -1.116847539523 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 1 bf 41 - 43 0.117825528522 -1.116847539523 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 44 - 48 0.117825528522 -1.116847539523 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 49 - 53 0.117825528522 -1.116847539523 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 20 F 1 bf 54 - 60 0.117825528522 -1.116847539523 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 -1.649557399306 2.299569308049 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 -1.649557399306 2.299569308049 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 -1.649557399306 2.299569308049 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 -1.649557399306 2.299569308049 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 -1.649557399306 2.299569308049 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 -1.649557399306 2.299569308049 0.000000000000 0.1057000000D+01 0.1000000000D+01 There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 121 primitive gaussians, 85 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 Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 (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= 74 RedAO= T EigKep= 3.74D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Leave Link 302 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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= -113.299232878099 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') (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 Wed Mar 27 03:39:29 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=5941853. IVT= 41381 IEndB= 41381 NGot= 33554432 MDV= 29583140 LenX= 29583140 LenY= 29575474 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.232948823306 DIIS: error= 3.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.232948823306 IErMin= 1 ErrMin= 3.98D-02 ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01 IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.250 Goal= None Shift= 0.000 GapD= 0.250 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.78D-03 MaxDP=6.87D-02 OVMax= 8.36D-02 Cycle 2 Pass 1 IDiag 1: E= -113.258215694139 Delta-E= -0.025266870833 Rises=F Damp=T DIIS: error= 2.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.258215694139 IErMin= 2 ErrMin= 2.00D-02 ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 1.72D-01 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 Coeff-Com: -0.631D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.150D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.91D-03 MaxDP=1.17D-01 DE=-2.53D-02 OVMax= 8.03D-02 Cycle 3 Pass 1 IDiag 1: E= -113.280146795916 Delta-E= -0.021931101778 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.280146795916 IErMin= 3 ErrMin= 1.05D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 3.93D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: -0.387D+00 0.726D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.347D+00 0.649D+00 0.697D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=3.97D-02 DE=-2.19D-02 OVMax= 4.01D-02 Cycle 4 Pass 1 IDiag 1: E= -113.286115850764 Delta-E= -0.005969054848 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.286115850764 IErMin= 4 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.79D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.684D-01 0.119D+00 0.148D+00 0.802D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.676D-01 0.118D+00 0.146D+00 0.804D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.07D-04 MaxDP=1.52D-02 DE=-5.97D-03 OVMax= 1.12D-02 Cycle 5 Pass 1 IDiag 1: E= -113.286461212796 Delta-E= -0.000345362032 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.286461212796 IErMin= 4 ErrMin= 1.16D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.419D-01-0.735D-01-0.160D+00 0.244D-01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.414D-01-0.726D-01-0.158D+00 0.242D-01 0.117D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=9.81D-03 DE=-3.45D-04 OVMax= 6.28D-03 Cycle 6 Pass 1 IDiag 1: E= -113.286623949884 Delta-E= -0.000162737089 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.286623949884 IErMin= 6 ErrMin= 5.17D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.657D-02-0.108D-01-0.368D-01 0.529D-01-0.939D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.653D-02-0.108D-01-0.366D-01 0.526D-01-0.934D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=1.19D-03 DE=-1.63D-04 OVMax= 1.84D-03 Cycle 7 Pass 1 IDiag 1: E= -113.286668563184 Delta-E= -0.000044613300 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.286668563184 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.374D-02-0.627D-02-0.147D-01 0.184D-01-0.656D-01-0.497D+00 Coeff-Com: 0.156D+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: 0.373D-02-0.624D-02-0.146D-01 0.183D-01-0.653D-01-0.495D+00 Coeff: 0.156D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.19D-05 MaxDP=2.94D-03 DE=-4.46D-05 OVMax= 2.29D-03 Cycle 8 Pass 1 IDiag 1: E= -113.286695547006 Delta-E= -0.000026983821 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.286695547006 IErMin= 8 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 5.30D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.326D-02-0.589D-02-0.707D-02-0.154D-01 0.148D+00 0.326D-01 Coeff-Com: -0.112D+01 0.197D+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: 0.326D-02-0.588D-02-0.706D-02-0.154D-01 0.148D+00 0.326D-01 Coeff: -0.112D+01 0.196D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=9.35D-04 DE=-2.70D-05 OVMax= 1.86D-03 Cycle 9 Pass 1 IDiag 1: E= -113.286702397556 Delta-E= -0.000006850551 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.286702397556 IErMin= 9 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01 Coeff-Com: 0.127D-01-0.478D+00 0.139D+01 Coeff: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01 Coeff: 0.127D-01-0.478D+00 0.139D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=6.15D-04 DE=-6.85D-06 OVMax= 4.25D-04 Cycle 10 Pass 1 IDiag 1: E= -113.286702628935 Delta-E= -0.000000231379 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.286702628935 IErMin=10 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02 Coeff-Com: 0.104D+00-0.159D+00-0.416D-01 0.111D+01 Coeff: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02 Coeff: 0.104D+00-0.159D+00-0.416D-01 0.111D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=1.58D-04 DE=-2.31D-07 OVMax= 7.68D-05 Cycle 11 Pass 1 IDiag 1: E= -113.286702634956 Delta-E= -0.000000006021 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.286702634956 IErMin=11 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02 Coeff-Com: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01 Coeff: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02 Coeff: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.24D-05 DE=-6.02D-09 OVMax= 1.07D-05 Cycle 12 Pass 1 IDiag 1: E= -113.286702635403 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -113.286702635403 IErMin=12 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03 Coeff-Com: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01 Coeff: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03 Coeff: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.54D-06 DE=-4.47D-10 OVMax= 2.07D-06 Cycle 13 Pass 1 IDiag 1: E= -113.286702635419 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -113.286702635419 IErMin=13 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03 Coeff-Com: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00 Coeff-Com: 0.116D+01 Coeff: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03 Coeff: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00 Coeff: 0.116D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=1.80D-06 DE=-1.52D-11 OVMax= 1.34D-06 Cycle 14 Pass 1 IDiag 1: E= -113.286702635424 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -113.286702635424 IErMin=14 ErrMin= 1.80D-08 ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04 Coeff-Com: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01 Coeff-Com: -0.249D+00 0.126D+01 Coeff: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04 Coeff: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01 Coeff: -0.249D+00 0.126D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=1.20D-07 DE=-5.57D-12 OVMax= 9.78D-08 SCF Done: E(ROHF) = -113.286702635 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.131062461223D+02 PE=-3.201252841179D+02 EE= 6.724403293214D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.8 (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.99D-04 Largest core mixing into a valence orbital is 2.77D-05 Largest valence mixing into a core orbital is 2.15D-04 Largest core mixing into a valence orbital is 3.11D-05 Range of M.O.s used for correlation: 3 74 NBasis= 74 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 72 NOA= 6 NOB= 5 NVA= 66 NVB= 67 Singles contribution to E2= -0.3256535094D-02 Leave Link 801 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 33224870 LASXX= 532743 LTotXX= 532743 LenRXX= 532743 LTotAB= 562680 MaxLAS= 1578960 LenRXY= 1578960 NonZer= 1660608 LenScr= 2949120 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 5060823 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 33224870 LASXX= 447341 LTotXX= 447341 LenRXX= 1315800 LTotAB= 395080 MaxLAS= 1315800 LenRXY= 395080 NonZer= 1383840 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4332320 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1324163636D-01 E2= -0.4846380242D-01 alpha-beta T2 = 0.7811725560D-01 E2= -0.2771126247D+00 beta-beta T2 = 0.1476958235D-01 E2= -0.4613336588D-01 ANorm= 0.1052722973D+01 E2 = -0.3749663281D+00 EUMP2 = -0.11366166896356D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.11328670264D+03 E(PMP2)= -0.11366166896D+03 Leave Link 804 at Wed Mar 27 03:39:34 2019, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=5893064. 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= 2775 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)= 0.52765768D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.6267520D-02 conv= 1.00D-05. RLE energy= -0.3672123948 E3= 0.25516727D-02 EROMP3= -0.11365911729D+03 E4(SDQ)= -0.95932928D-02 ROMP4(SDQ)= -0.11366871058D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.36704547 E(Corr)= -113.65374811 NORM(A)= 0.10498077D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.0077028D-01 conv= 1.00D-05. RLE energy= -0.3665522656 DE(Corr)= -0.36396147 E(CORR)= -113.65066411 Delta= 3.08D-03 NORM(A)= 0.10496065D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.1083363D-01 conv= 1.00D-05. RLE energy= -0.3720273812 DE(Corr)= -0.36726567 E(CORR)= -113.65396830 Delta=-3.30D-03 NORM(A)= 0.10525160D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.3202837D-01 conv= 1.00D-05. RLE energy= -0.3835743536 DE(Corr)= -0.37030178 E(CORR)= -113.65700441 Delta=-3.04D-03 NORM(A)= 0.10701490D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.4032169D-01 conv= 1.00D-05. RLE energy= -0.3798634138 DE(Corr)= -0.38513616 E(CORR)= -113.67183880 Delta=-1.48D-02 NORM(A)= 0.10633373D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1300123D-02 conv= 1.00D-05. RLE energy= -0.3800796582 DE(Corr)= -0.37966421 E(CORR)= -113.66636685 Delta= 5.47D-03 NORM(A)= 0.10643089D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.7565190D-03 conv= 1.00D-05. RLE energy= -0.3800473118 DE(Corr)= -0.38006159 E(CORR)= -113.66676422 Delta=-3.97D-04 NORM(A)= 0.10644428D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1186387D-03 conv= 1.00D-05. RLE energy= -0.3800714637 DE(Corr)= -0.38008242 E(CORR)= -113.66678505 Delta=-2.08D-05 NORM(A)= 0.10644504D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 9.3459217D-04 conv= 1.00D-05. RLE energy= -0.3800700846 DE(Corr)= -0.38006036 E(CORR)= -113.66676300 Delta= 2.21D-05 NORM(A)= 0.10644637D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.3991315D-04 conv= 1.00D-05. RLE energy= -0.3800666991 DE(Corr)= -0.38006942 E(CORR)= -113.66677206 Delta=-9.06D-06 NORM(A)= 0.10644574D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.5041818D-04 conv= 1.00D-05. RLE energy= -0.3800688582 DE(Corr)= -0.38006774 E(CORR)= -113.66677037 Delta= 1.68D-06 NORM(A)= 0.10644599D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.2301400D-05 conv= 1.00D-05. RLE energy= -0.3800692509 DE(Corr)= -0.38006901 E(CORR)= -113.66677165 Delta=-1.28D-06 NORM(A)= 0.10644606D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.8998406D-05 conv= 1.00D-05. RLE energy= -0.3800692840 DE(Corr)= -0.38006910 E(CORR)= -113.66677173 Delta=-8.25D-08 NORM(A)= 0.10644618D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.7817901D-05 conv= 1.00D-05. RLE energy= -0.3800695611 DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta=-3.87D-07 NORM(A)= 0.10644624D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 8.6850652D-06 conv= 1.00D-05. RLE energy= -0.3800695248 DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta= 4.18D-09 NORM(A)= 0.10644626D+01 CI/CC converged in 15 iterations to DelEn= 4.18D-09 Conv= 1.00D-07 ErrA1= 8.69D-06 Conv= 1.00D-05 Largest amplitude= 9.19D-02 Time for triples= 34.84 seconds. T4(CCSD)= -0.18970770D-01 T5(CCSD)= 0.17023834D-02 CCSD(T)= -0.11368404050D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 48.3 (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') (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'. Alpha occ. eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645 Alpha occ. eigenvalues -- -0.64360 -0.57968 -0.37995 Alpha virt. eigenvalues -- 0.11331 0.15967 0.27057 0.40378 0.44305 Alpha virt. eigenvalues -- 0.46618 0.56957 0.68011 0.73313 0.74975 Alpha virt. eigenvalues -- 0.80376 0.84710 0.87692 0.98384 1.08557 Alpha virt. eigenvalues -- 1.19330 1.25851 1.33260 1.56849 1.63905 Alpha virt. eigenvalues -- 1.85759 1.86348 2.18049 2.20021 2.27874 Alpha virt. eigenvalues -- 2.32173 2.43881 2.54314 2.78265 2.87501 Alpha virt. eigenvalues -- 2.97145 3.00240 3.14650 3.20524 3.23669 Alpha virt. eigenvalues -- 3.29811 3.44173 3.50780 3.52091 3.60253 Alpha virt. eigenvalues -- 3.70488 3.88478 4.08006 4.09922 4.17916 Alpha virt. eigenvalues -- 4.50507 4.62443 4.77112 4.90227 5.03685 Alpha virt. eigenvalues -- 5.13722 5.54193 5.59422 5.60146 6.02244 Alpha virt. eigenvalues -- 6.11073 6.59790 6.64396 6.79898 6.80165 Alpha virt. eigenvalues -- 6.98916 7.26766 7.34573 7.50146 9.41824 Alpha virt. eigenvalues -- 12.73457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645 1 1 C 1S 0.00009 0.97892 -0.10426 -0.14182 -0.01344 2 2S 0.00111 -0.00845 0.22343 0.36191 0.02514 3 3S 0.00015 0.04078 0.05101 0.08587 0.01117 4 4S -0.00100 0.00226 0.05205 0.12584 -0.07812 5 5PX -0.00007 -0.00075 -0.00288 -0.08588 0.10766 6 5PY -0.00033 -0.00078 -0.10960 0.04249 -0.18320 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00061 0.00030 -0.02429 -0.10785 0.12264 9 6PY -0.00208 -0.00055 -0.09261 0.06035 -0.18686 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00025 -0.00048 -0.00476 -0.03301 0.03804 12 7PY 0.00037 0.00026 -0.00709 0.04165 -0.01329 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00021 -0.00062 -0.01196 -0.00787 -0.00308 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 -0.00039 -0.00057 -0.01817 0.00083 -0.01630 18 8D-2 0.00002 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4 4S 0.40393 0.26316 0.14077 0.12240 5 5PX 0.25754 0.18379 0.07374 0.11005 6 5PY 0.32822 0.17936 0.14886 0.03051 7 5PZ 0.13666 0.06833 0.06833 0.00000 8 6PX 0.49517 0.34705 0.14812 0.19893 9 6PY 0.42285 0.23406 0.18880 0.04526 10 6PZ 0.28731 0.14365 0.14365 0.00000 11 7PX 0.18861 0.14157 0.04704 0.09453 12 7PY 0.07296 0.04452 0.02844 0.01609 13 7PZ 0.12907 0.06454 0.06454 0.00000 14 8D 0 0.00372 0.00202 0.00169 0.00033 15 8D+1 0.00001 0.00001 0.00001 0.00000 16 8D-1 0.00923 0.00461 0.00461 0.00000 17 8D+2 0.01088 0.00547 0.00541 0.00006 18 8D-2 0.01599 0.01051 0.00548 0.00503 19 9D 0 0.00488 0.00228 0.00260 -0.00031 20 9D+1 0.00010 0.00005 0.00005 0.00000 21 9D-1 0.03461 0.01731 0.01731 0.00000 22 9D+2 0.01164 0.00577 0.00587 -0.00010 23 9D-2 0.04859 0.03424 0.01434 0.01990 24 10F 0 0.00172 0.00086 0.00086 0.00000 25 10F+1 0.00040 0.00020 0.00020 0.00000 26 10F-1 0.00075 0.00037 0.00038 0.00000 27 10F+2 0.00320 0.00160 0.00160 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00527 0.00288 0.00239 0.00048 30 10F-3 0.00289 0.00143 0.00146 -0.00003 31 2 O 1S 1.96273 0.98138 0.98136 0.00002 32 2S 1.01292 0.50694 0.50598 0.00096 33 3S 0.23818 0.11927 0.11891 0.00036 34 4S 0.53435 0.26592 0.26843 -0.00251 35 5PX 0.46196 0.26186 0.20010 0.06176 36 5PY 0.42260 0.21359 0.20901 0.00458 37 5PZ 0.34960 0.17480 0.17480 0.00000 38 6PX 0.77489 0.42817 0.34672 0.08144 39 6PY 0.70975 0.35719 0.35256 0.00463 40 6PZ 0.63207 0.31603 0.31603 0.00000 41 7PX 0.43506 0.22859 0.20647 0.02212 42 7PY 0.26361 0.12838 0.13523 -0.00685 43 7PZ 0.39852 0.19926 0.19926 0.00000 44 8D 0 0.00065 0.00033 0.00032 0.00001 45 8D+1 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00132 0.00066 0.00066 0.00000 47 8D+2 0.00205 0.00103 0.00102 0.00001 48 8D-2 0.00110 0.00060 0.00050 0.00010 49 9D 0 0.00246 0.00121 0.00125 -0.00004 50 9D+1 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.01262 0.00631 0.00631 0.00000 52 9D+2 0.00896 0.00442 0.00454 -0.00012 53 9D-2 0.00875 0.00439 0.00436 0.00004 54 10F 0 0.00023 0.00011 0.00011 0.00000 55 10F+1 0.00002 0.00001 0.00001 0.00001 56 10F-1 0.00032 0.00017 0.00016 0.00001 57 10F+2 0.00055 0.00028 0.00028 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00073 0.00039 0.00034 0.00005 60 10F-3 0.00069 0.00035 0.00035 0.00000 61 3 H 1S 0.24517 0.13713 0.10804 0.02909 62 2S 0.51457 0.28890 0.22567 0.06323 63 3S 0.10669 0.05686 0.04983 0.00702 64 4PX 0.00552 0.00274 0.00278 -0.00003 65 4PY 0.00256 0.00148 0.00109 0.00039 66 4PZ 0.00036 0.00018 0.00018 0.00000 67 5PX 0.01255 0.00614 0.00640 -0.00026 68 5PY -0.00008 0.00041 -0.00049 0.00090 69 5PZ 0.00260 0.00130 0.00130 0.00000 70 6D 0 0.00023 0.00011 0.00012 -0.00001 71 6D+1 0.00013 0.00006 0.00006 0.00000 72 6D-1 0.00010 0.00005 0.00005 0.00000 73 6D+2 0.00100 0.00058 0.00042 0.00016 74 6D-2 0.00072 0.00040 0.00032 0.00008 Condensed to atoms (all electrons): 1 2 3 1 C 4.963318 0.629380 0.278504 2 O 0.629380 7.663639 -0.056329 3 H 0.278504 -0.056329 0.669934 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.991193 -0.147607 -0.110716 2 O -0.147607 0.321503 -0.007336 3 H -0.110716 -0.007336 0.218622 Mulliken charges and spin densities: 1 2 1 C 0.128799 0.732870 2 O -0.236690 0.166560 3 H 0.107891 0.100570 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.236690 0.833440 2 O -0.236690 0.166560 Electronic spatial extent (au): = 50.3748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8917 Y= 1.9764 Z= 0.0000 Tot= 2.1682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2296 YY= -11.3249 ZZ= -10.8762 XY= -1.0108 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0860 YY= -0.1813 ZZ= 0.2674 XY= -1.0108 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2022 YYY= -1.7431 ZZZ= 0.0000 XYY= -1.6229 XXY= -0.3622 XXZ= 0.0000 XZZ= -0.1321 YZZ= -0.6320 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.1560 YYYY= -38.7052 ZZZZ= -9.3949 XXXY= 1.0290 XXXZ= 0.0000 YYYX= 0.1900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4368 XXZZ= -4.0631 YYZZ= -7.9229 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6861 N-N= 2.648830242808D+01 E-N=-3.201252840243D+02 KE= 1.131062461223D+02 Symmetry A' KE= 1.093968590265D+02 Symmetry A" KE= 3.709387095814D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.614025 29.195275 2 O -11.357849 16.027729 3 O -1.457366 2.775904 4 O -0.854465 1.831709 5 O -0.706450 2.012944 6 O -0.643600 1.854694 7 O -0.579675 2.020377 8 O -0.379951 1.668981 9 V 0.113309 1.335056 10 V 0.159667 0.493930 11 V 0.270572 0.656420 12 V 0.403780 0.851376 13 V 0.443053 1.188867 14 V 0.466177 0.948810 15 V 0.569573 1.546870 16 V 0.680113 1.372370 17 V 0.733128 1.074136 18 V 0.749753 1.855322 19 V 0.803758 1.728222 20 V 0.847104 1.812578 21 V 0.876919 1.367898 22 V 0.983836 1.432562 23 V 1.085571 1.661297 24 V 1.193299 1.555119 25 V 1.258509 2.061730 26 V 1.332604 2.811483 27 V 1.568491 2.777507 28 V 1.639053 3.184949 29 V 1.857590 2.402459 30 V 1.863478 2.624455 31 V 2.180495 3.365538 32 V 2.200207 3.991349 33 V 2.278739 3.304102 34 V 2.321730 4.577619 35 V 2.438806 3.562676 36 V 2.543143 4.314911 37 V 2.782652 4.134566 38 V 2.875009 3.469823 39 V 2.971450 3.856471 40 V 3.002403 3.715133 41 V 3.146499 4.145520 42 V 3.205244 4.312524 43 V 3.236685 4.335147 44 V 3.298114 4.114586 45 V 3.441729 5.079046 46 V 3.507797 5.257215 47 V 3.520909 4.713932 48 V 3.602529 5.286715 49 V 3.704885 4.781577 50 V 3.884775 4.915558 51 V 4.080061 5.604810 52 V 4.099222 4.704760 53 V 4.179162 7.088325 54 V 4.505068 8.130260 55 V 4.624431 7.544254 56 V 4.771125 7.378658 57 V 4.902268 5.551209 58 V 5.036855 6.057185 59 V 5.137225 6.766007 60 V 5.541932 8.065954 61 V 5.594222 6.486267 62 V 5.601463 6.890158 63 V 6.022435 7.029582 64 V 6.110734 7.531072 65 V 6.597900 9.917759 66 V 6.643960 8.588914 67 V 6.798977 9.308688 68 V 6.801646 9.320987 69 V 6.989160 8.920494 70 V 7.267657 9.350668 71 V 7.345733 9.371186 72 V 7.501465 10.416650 73 V 9.418236 23.617046 74 V 12.734574 31.639552 Total kinetic energy from orbitals= 1.147752275010D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.37216 418.37366 149.28612 139.55443 2 O(17) 0.02575 -15.61026 -5.57013 -5.20702 3 H(1) 0.05178 231.44433 82.58509 77.20152 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.486025 -0.116039 -0.369986 2 Atom 0.793938 -0.319117 -0.474822 3 Atom 0.026235 0.009187 -0.035422 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.449350 0.000000 0.000000 2 Atom 0.347023 0.000000 0.000000 3 Atom -0.035665 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3700 -49.649 -17.716 -16.561 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3559 -47.755 -17.040 -15.929 -0.4709 0.8822 0.0000 Bcc 0.7259 97.403 34.756 32.490 0.8822 0.4709 0.0000 Baa -0.4748 34.358 12.260 11.461 0.0000 0.0000 1.0000 2 O(17) Bbb -0.4184 30.278 10.804 10.100 -0.2752 0.9614 0.0000 Bcc 0.8933 -64.636 -23.064 -21.560 0.9614 0.2752 0.0000 Baa -0.0354 -18.899 -6.744 -6.304 0.0000 0.0000 1.0000 3 H(1) Bbb -0.0190 -10.115 -3.609 -3.374 0.6195 0.7850 0.0000 Bcc 0.0544 29.015 10.353 9.678 0.7850 -0.6195 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1O1(2)\LOOS\27-Mar-201 9\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H ,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=- 113.2867026\MP2=-113.661669\MP3=-113.6591173\PUHF=-113.2867026\PMP2-0= -113.661669\MP4SDQ=-113.6687106\CCSD=-113.6667721\CCSD(T)=-113.6840405 \RMSD=3.673e-09\PG=CS [SG(C1H1O1)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:43:09 2019.