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/41496/Gau-39918.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39919. 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 25-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 Mon Mar 25 23:59:08 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 Mon Mar 25 23:59:08 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 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 Mon Mar 25 23:59:08 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: 4 primitive shells out of 49 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.117825528522 1.105868501355 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.117825528522 -1.116847539523 0.000000000000 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.117825528522 -1.116847539523 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 0.117825528522 -1.116847539523 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 -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 14 S 1 bf 30 - 30 -1.649557399306 2.299569308049 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 -1.649557399306 2.299569308049 0.000000000000 0.7270000000D+00 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 9 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. 33 basis functions, 73 primitive gaussians, 35 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 Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 2.92D-02 NBF= 24 9 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 24 9 Leave Link 302 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -113.252127979507 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') The electronic state of the initial guess is 2-A'. Leave Link 401 at Mon Mar 25 23:59:09 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=1029517. IVT= 22718 IEndB= 22718 NGot= 33554432 MDV= 33363922 LenX= 33363922 LenY= 33362256 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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.215262820041 DIIS: error= 3.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.215262820041 IErMin= 1 ErrMin= 3.68D-02 ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02 IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.261 Goal= None Shift= 0.000 GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.33D-03 MaxDP=8.40D-02 OVMax= 7.57D-02 Cycle 2 Pass 1 IDiag 1: E= -113.233144041199 Delta-E= -0.017881221158 Rises=F Damp=T DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.233144041199 IErMin= 2 ErrMin= 1.42D-02 ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 6.71D-02 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 Coeff-Com: -0.428D+00 0.143D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.367D+00 0.137D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.29D-03 MaxDP=5.19D-02 DE=-1.79D-02 OVMax= 6.46D-02 Cycle 3 Pass 1 IDiag 1: E= -113.249996705604 Delta-E= -0.016852664405 Rises=F Damp=F DIIS: error= 9.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.249996705604 IErMin= 3 ErrMin= 9.14D-03 ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02 Coeff-Com: -0.333D+00 0.630D+00 0.703D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.302D+00 0.572D+00 0.730D+00 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.01D-03 MaxDP=2.35D-02 DE=-1.69D-02 OVMax= 2.61D-02 Cycle 4 Pass 1 IDiag 1: E= -113.253107677686 Delta-E= -0.003110972081 Rises=F Damp=F DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.253107677686 IErMin= 4 ErrMin= 9.23D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.24D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: -0.539D-01 0.878D-01 0.806D-01 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.870D-01 0.799D-01 0.886D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.80D-04 MaxDP=1.01D-02 DE=-3.11D-03 OVMax= 1.01D-02 Cycle 5 Pass 1 IDiag 1: E= -113.253338310199 Delta-E= -0.000230632513 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.253338310199 IErMin= 4 ErrMin= 9.23D-04 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.48D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.246D-01-0.384D-01-0.177D+00 0.520D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.243D-01-0.379D-01-0.175D+00 0.513D-01 0.114D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=3.41D-03 DE=-2.31D-04 OVMax= 4.17D-03 Cycle 6 Pass 1 IDiag 1: E= -113.253462317950 Delta-E= -0.000124007752 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.253462317950 IErMin= 6 ErrMin= 6.18D-04 ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 Coeff-Com: 0.101D-02 0.131D-03-0.352D-01 0.630D-01-0.187D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.100D-02 0.130D-03-0.349D-01 0.626D-01-0.186D+00 0.116D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=2.27D-03 DE=-1.24D-04 OVMax= 1.94D-03 Cycle 7 Pass 1 IDiag 1: E= -113.253499620895 Delta-E= -0.000037302945 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.253499620895 IErMin= 7 ErrMin= 4.23D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: 0.274D-02-0.436D-02-0.129D-01-0.342D-02 0.265D-01-0.109D+01 Coeff-Com: 0.208D+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: 0.273D-02-0.435D-02-0.128D-01-0.340D-02 0.264D-01-0.108D+01 Coeff: 0.208D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=3.04D-03 DE=-3.73D-05 OVMax= 2.84D-03 Cycle 8 Pass 1 IDiag 1: E= -113.253523667092 Delta-E= -0.000024046197 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.253523667092 IErMin= 8 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.111D+00 0.345D+00 Coeff-Com: -0.124D+01 0.179D+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: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.110D+00 0.345D+00 Coeff: -0.124D+01 0.179D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=1.11D-03 DE=-2.40D-05 OVMax= 1.20D-03 Cycle 9 Pass 1 IDiag 1: E= -113.253525857920 Delta-E= -0.000002190829 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.253525857920 IErMin= 9 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 Coeff-Com: 0.118D+00-0.482D+00 0.137D+01 Coeff: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 Coeff: 0.118D+00-0.482D+00 0.137D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.75D-04 DE=-2.19D-06 OVMax= 2.32D-04 Cycle 10 Pass 1 IDiag 1: E= -113.253525916057 Delta-E= -0.000000058137 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.253525916057 IErMin=10 ErrMin= 3.62D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 Coeff-Com: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 Coeff: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 Coeff: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.52D-05 DE=-5.81D-08 OVMax= 1.57D-05 Cycle 11 Pass 1 IDiag 1: E= -113.253525916922 Delta-E= -0.000000000864 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.253525916922 IErMin=11 ErrMin= 8.02D-07 ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 Coeff-Com: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 Coeff: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 Coeff: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.57D-06 DE=-8.64D-10 OVMax= 3.48D-06 Cycle 12 Pass 1 IDiag 1: E= -113.253525916950 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -113.253525916950 IErMin=12 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 Coeff-Com: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 Coeff: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 Coeff: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=3.92D-06 DE=-2.86D-11 OVMax= 3.38D-06 Cycle 13 Pass 1 IDiag 1: E= -113.253525916977 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -113.253525916977 IErMin=13 ErrMin= 2.61D-08 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 7.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 Coeff-Com: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 Coeff-Com: 0.128D+01 Coeff: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 Coeff: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 Coeff: 0.128D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.13D-07 DE=-2.69D-11 OVMax= 1.29D-07 Cycle 14 Pass 1 IDiag 1: E= -113.253525916977 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -113.253525916977 IErMin=14 ErrMin= 1.44D-08 ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-15 BMatP= 3.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 Coeff-Com: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 Coeff-Com: -0.176D+00 0.117D+01 Coeff: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 Coeff: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 Coeff: -0.176D+00 0.117D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=9.76D-08 DE= 5.68D-14 OVMax= 9.21D-08 SCF Done: E(ROHF) = -113.253525917 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.131060699424D+02 PE=-3.200885248379D+02 EE= 6.724062655046D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Mar 25 23:59:09 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= 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= 1.22D-01 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 1.06D-04 Largest core mixing into a valence orbital is 4.03D-05 Largest valence mixing into a core orbital is 1.23D-04 Largest core mixing into a valence orbital is 4.51D-05 Range of M.O.s used for correlation: 3 33 NBasis= 33 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 31 NOA= 6 NOB= 5 NVA= 25 NVB= 26 Singles contribution to E2= -0.3100377967D-02 Leave Link 801 at Mon Mar 25 23:59:10 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= 2 MOrb= 6 LenV= 33364571 LASXX= 38507 LTotXX= 38507 LenRXX= 38507 LTotAB= 44758 MaxLAS= 117180 LenRXY= 117180 NonZer= 125550 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 876583 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= 33364571 LASXX= 32953 LTotXX= 32953 LenRXX= 97650 LTotAB= 24543 MaxLAS= 97650 LenRXY= 24543 NonZer= 104625 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 843089 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 = 0.1152309347D-01 E2= -0.3940194589D-01 alpha-beta T2 = 0.6974058216D-01 E2= -0.2196479340D+00 beta-beta T2 = 0.1375846278D-01 E2= -0.3983840307D-01 ANorm= 0.1047304257D+01 E2 = -0.3019886609D+00 EUMP2 = -0.11355551457789D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355551458D+03 Leave Link 804 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 (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=989067. 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= 561 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)= 0.49523886D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 5.8895534D-02 conv= 1.00D-05. RLE energy= -0.2974804871 E3= -0.42354590D-03 EROMP3= -0.11355593812D+03 E4(SDQ)= -0.10601514D-01 ROMP4(SDQ)= -0.11356653964D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.29740995 E(Corr)= -113.55093587 NORM(A)= 0.10454692D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.8791825D-01 conv= 1.00D-05. RLE energy= -0.2974693123 DE(Corr)= -0.29697341 E(CORR)= -113.55049933 Delta= 4.37D-04 NORM(A)= 0.10453996D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.2161880D-01 conv= 1.00D-05. RLE energy= -0.3027972474 DE(Corr)= -0.29922798 E(CORR)= -113.55275389 Delta=-2.25D-03 NORM(A)= 0.10483524D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2983723D-01 conv= 1.00D-05. RLE energy= -0.3194768741 DE(Corr)= -0.30260555 E(CORR)= -113.55613147 Delta=-3.38D-03 NORM(A)= 0.10752401D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.3897109D-01 conv= 1.00D-05. RLE energy= -0.3110293106 DE(Corr)= -0.32052732 E(CORR)= -113.57405324 Delta=-1.79D-02 NORM(A)= 0.10587470D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.4432779D-02 conv= 1.00D-05. RLE energy= -0.3117873222 DE(Corr)= -0.31080185 E(CORR)= -113.56432777 Delta= 9.73D-03 NORM(A)= 0.10605767D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.6993872D-03 conv= 1.00D-05. RLE energy= -0.3117687253 DE(Corr)= -0.31178832 E(CORR)= -113.56531424 Delta=-9.86D-04 NORM(A)= 0.10606912D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.8690132D-03 conv= 1.00D-05. RLE energy= -0.3117814278 DE(Corr)= -0.31179470 E(CORR)= -113.56532062 Delta=-6.38D-06 NORM(A)= 0.10606885D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 8.1982803D-04 conv= 1.00D-05. RLE energy= -0.3117818551 DE(Corr)= -0.31177517 E(CORR)= -113.56530109 Delta= 1.95D-05 NORM(A)= 0.10607027D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.5907151D-04 conv= 1.00D-05. RLE energy= -0.3117810501 DE(Corr)= -0.31178259 E(CORR)= -113.56530851 Delta=-7.42D-06 NORM(A)= 0.10606970D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.0895113D-04 conv= 1.00D-05. RLE energy= -0.3117808711 DE(Corr)= -0.31178046 E(CORR)= -113.56530638 Delta= 2.13D-06 NORM(A)= 0.10606981D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 5.5256093D-05 conv= 1.00D-05. RLE energy= -0.3117819715 DE(Corr)= -0.31178170 E(CORR)= -113.56530762 Delta=-1.24D-06 NORM(A)= 0.10606987D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.7219677D-05 conv= 1.00D-05. RLE energy= -0.3117817131 DE(Corr)= -0.31178147 E(CORR)= -113.56530739 Delta= 2.28D-07 NORM(A)= 0.10606996D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.3842051D-05 conv= 1.00D-05. RLE energy= -0.3117818217 DE(Corr)= -0.31178182 E(CORR)= -113.56530773 Delta=-3.45D-07 NORM(A)= 0.10607000D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.5523708D-06 conv= 1.00D-05. RLE energy= -0.3117818789 DE(Corr)= -0.31178184 E(CORR)= -113.56530776 Delta=-2.49D-08 NORM(A)= 0.10607002D+01 CI/CC converged in 15 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05 Largest amplitude= 9.87D-02 Time for triples= 4.85 seconds. T4(CCSD)= -0.12368822D-01 T5(CCSD)= 0.17254231D-02 CCSD(T)= -0.11357595116D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 8.4 (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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 Alpha occ. eigenvalues -- -0.63971 -0.57461 -0.37463 Alpha virt. eigenvalues -- 0.12866 0.20341 0.36333 0.63082 0.66553 Alpha virt. eigenvalues -- 0.69478 0.87768 0.95349 1.08006 1.20196 Alpha virt. eigenvalues -- 1.24553 1.26847 1.32454 1.47412 1.73880 Alpha virt. eigenvalues -- 1.83411 1.94180 1.96197 2.42861 2.58607 Alpha virt. eigenvalues -- 2.98600 3.03347 3.42200 3.55612 3.84488 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 1 1 C 1S 0.00010 0.99740 -0.10627 -0.14445 -0.00848 2 2S 0.00008 0.01655 0.21049 0.33262 0.04230 3 3S 0.00206 -0.00346 0.07897 0.21694 -0.07809 4 4PX -0.00006 -0.00115 -0.00426 -0.15017 0.19641 5 4PY 0.00019 -0.00147 -0.19807 0.07166 -0.33407 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -0.00014 0.00086 0.00172 -0.04996 0.06359 8 5PY -0.00119 -0.00115 -0.01412 0.06642 -0.03485 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00022 -0.00093 -0.01667 -0.00581 -0.00512 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00058 -0.00081 -0.03797 0.00381 -0.02821 14 6D-2 -0.00004 -0.00053 0.00517 -0.00178 -0.00277 15 2 O 1S 0.99719 -0.00049 -0.19766 0.09063 0.05490 16 2S 0.01565 0.00051 0.41540 -0.20286 -0.12384 17 3S -0.00506 -0.00201 0.37015 -0.28755 -0.24117 18 4PX -0.00001 0.00005 -0.00536 -0.07077 0.16117 19 4PY 0.00180 0.00039 0.14529 0.26357 0.43905 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00003 -0.00027 -0.00355 -0.03278 0.09737 22 5PY -0.00143 -0.00144 0.03192 0.15163 0.24902 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.00022 -0.00001 -0.00891 -0.00615 -0.01072 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00017 -0.00017 -0.01575 -0.01190 -0.02007 28 6D-2 -0.00002 -0.00010 -0.00027 -0.00624 0.01081 29 3 H 1S -0.00027 -0.00048 0.03559 0.29145 -0.23960 30 2S -0.00004 0.00167 -0.00219 0.04878 -0.08791 31 3PX 0.00005 -0.00059 0.00632 0.02522 -0.01842 32 3PY 0.00026 0.00023 -0.00930 -0.01669 0.00470 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.63971 -0.57461 -0.37463 0.12866 0.20341 1 1 C 1S 0.00000 -0.04933 -0.08233 0.00000 0.07705 2 2S 0.00000 0.10869 0.19238 0.00000 -0.09096 3 3S 0.00000 0.16734 0.48552 0.00000 -1.43205 4 4PX 0.00000 0.19268 0.43690 0.00000 0.25192 5 4PY 0.00000 0.19992 0.22511 0.00000 -0.13438 6 4PZ 0.31380 0.00000 0.00000 0.42252 0.00000 7 5PX 0.00000 0.09707 0.29598 0.00000 0.89763 8 5PY 0.00000 0.06173 0.14723 0.00000 -0.41513 9 5PZ 0.17449 0.00000 0.00000 0.73471 0.00000 10 6D 0 0.00000 0.00319 0.00692 0.00000 0.01652 11 6D+1 -0.00498 0.00000 0.00000 -0.00929 0.00000 12 6D-1 -0.05846 0.00000 0.00000 0.03035 0.00000 13 6D+2 0.00000 0.00797 0.00400 0.00000 -0.01324 14 6D-2 0.00000 -0.05727 0.05229 0.00000 0.02269 15 2 O 1S 0.00000 -0.00177 0.01298 0.00000 -0.00001 16 2S 0.00000 0.00323 -0.03255 0.00000 -0.00280 17 3S 0.00000 0.02852 -0.03703 0.00000 -0.00054 18 4PX 0.00000 0.52719 -0.32804 0.00000 -0.08988 19 4PY 0.00000 -0.13784 -0.08703 0.00000 0.04490 20 4PZ 0.51743 0.00000 0.00000 -0.35871 0.00000 21 5PX 0.00000 0.35660 -0.32068 0.00000 -0.23333 22 5PY 0.00000 -0.08308 -0.07314 0.00000 0.08499 23 5PZ 0.35210 0.00000 0.00000 -0.50391 0.00000 24 6D 0 0.00000 0.00397 0.00371 0.00000 -0.00173 25 6D+1 -0.00043 0.00000 0.00000 0.00027 0.00000 26 6D-1 0.03044 0.00000 0.00000 0.00669 0.00000 27 6D+2 0.00000 0.00623 0.00395 0.00000 0.00202 28 6D-2 0.00000 0.02240 0.00322 0.00000 0.00787 29 3 H 1S 0.00000 0.09174 -0.25678 0.00000 -0.02518 30 2S 0.00000 0.06116 -0.20981 0.00000 2.14756 31 3PX 0.00000 0.00384 0.00395 0.00000 0.01641 32 3PY 0.00000 0.00138 0.01299 0.00000 -0.01625 33 3PZ 0.00867 0.00000 0.00000 0.02822 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.36333 0.63082 0.66553 0.69478 0.87768 1 1 C 1S 0.04036 0.03031 0.00000 0.04355 -0.00946 2 2S 0.02879 -0.39018 0.00000 0.15201 -0.93919 3 3S -1.38424 0.13454 0.00000 -0.40028 2.69326 4 4PX -0.00362 -0.84128 0.00000 0.30547 0.27325 5 4PY 0.05644 -0.22822 0.00000 0.03972 -0.78806 6 4PZ 0.00000 0.00000 -1.03851 0.00000 0.00000 7 5PX -0.03827 1.35934 0.00000 0.48697 -1.03783 8 5PY 1.73517 -0.08352 0.00000 -0.44269 0.93638 9 5PZ 0.00000 0.00000 1.04597 0.00000 0.00000 10 6D 0 0.01761 -0.00074 0.00000 -0.18663 -0.00610 11 6D+1 0.00000 0.00000 -0.00376 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.02787 0.00000 0.00000 13 6D+2 0.03173 -0.00095 0.00000 0.07433 0.10803 14 6D-2 -0.01062 0.03528 0.00000 -0.17037 -0.16746 15 2 O 1S -0.09950 0.00887 0.00000 -0.00771 0.03607 16 2S 0.06477 -0.02743 0.00000 0.07251 -0.09766 17 3S 1.77568 -0.13787 0.00000 -0.14821 -0.26736 18 4PX -0.01780 -0.06080 0.00000 -0.21497 0.10044 19 4PY 0.10761 0.01584 0.00000 0.05475 -0.03713 20 4PZ 0.00000 0.00000 0.01336 0.00000 0.00000 21 5PX -0.00163 -0.18921 0.00000 -0.22259 -0.02343 22 5PY 0.60414 -0.07613 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-0.00020 -0.00036 -0.00276 -0.00105 0.00000 32 3PY -0.00105 0.00026 0.00271 -0.00387 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 21 22 23 24 25 21 5PX 0.13773 22 5PY -0.01046 0.09293 23 5PZ 0.00000 0.00000 0.12398 24 6D 0 0.00061 -0.00422 0.00000 0.00025 25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001 27 6D+2 0.00071 -0.00782 0.00000 0.00045 0.00000 28 6D-2 0.00925 -0.00012 0.00000 0.00001 0.00000 29 3 H 1S -0.00029 -0.02196 0.00000 0.00082 0.00000 30 2S 0.01166 -0.01965 0.00000 0.00091 0.00000 31 3PX -0.00127 -0.00088 0.00000 0.00000 0.00000 32 3PY 0.00153 -0.00177 0.00000 0.00014 0.00000 33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00093 27 6D+2 0.00000 0.00083 28 6D-2 0.00000 0.00000 0.00066 29 3 H 1S 0.00000 0.00135 -0.00236 0.15203 30 2S 0.00000 0.00160 0.00012 0.04081 0.01386 31 3PX 0.00000 -0.00001 -0.00027 0.01234 0.00307 32 3PY 0.00000 0.00026 0.00019 -0.00620 -0.00112 33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00103 32 3PY -0.00056 0.00039 33 3PZ 0.00000 0.00000 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06573 2 2S -0.02785 0.37465 3 3S -0.02542 0.24062 0.41057 4 4PX 0.00000 0.00000 0.00000 0.38743 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44255 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10970 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05107 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 -0.00042 0.00050 0.00000 -0.00296 16 2S -0.00026 0.00457 -0.00530 0.00000 0.03467 17 3S 0.00032 -0.02174 -0.02053 0.00000 0.00850 18 4PX 0.00000 0.00000 0.00000 0.01444 0.00000 19 4PY -0.00219 0.04880 -0.00274 0.00000 0.11195 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.01364 0.00000 22 5PY -0.00690 0.06080 -0.01543 0.00000 0.05430 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.00008 0.00068 -0.00002 0.00000 0.00134 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00025 0.00231 0.00002 0.00000 0.00405 28 6D-2 0.00000 0.00000 0.00000 0.00283 0.00000 29 3 H 1S -0.00354 0.04995 0.03342 0.08015 0.03486 30 2S 0.00021 -0.00134 -0.03375 0.02041 0.00515 31 3PX -0.00072 0.00618 0.00363 0.00255 0.00449 32 3PY -0.00028 0.00254 0.00036 0.00372 0.00001 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.19694 7 5PX 0.00000 0.11954 8 5PY 0.00000 0.00000 0.04096 9 5PZ 0.05812 0.00000 0.00000 0.06089 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00075 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 -0.00120 0.00000 -0.00033 16 2S 0.00000 0.00000 0.01545 0.00000 0.00223 17 3S 0.00000 0.00000 0.02165 0.00000 0.00093 18 4PX 0.00000 0.00505 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00147 0.00000 0.00185 20 4PZ 0.03245 0.00000 0.00000 0.02782 0.00000 21 5PX 0.00000 -0.00555 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00036 0.00000 -0.00013 23 5PZ 0.06635 0.00000 0.00000 0.06794 0.00000 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00006 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00334 0.00000 0.00000 0.00096 0.00000 27 6D+2 0.00000 0.00000 -0.00005 0.00000 -0.00002 28 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.05493 0.00881 0.00000 0.00066 30 2S 0.00000 0.02964 -0.00322 0.00000 0.00003 31 3PX 0.00000 -0.00018 0.00082 0.00000 0.00002 32 3PY 0.00000 0.00094 -0.00004 0.00000 0.00003 33 3PZ 0.00109 0.00000 0.00000 0.00085 0.00000 11 12 13 14 15 11 6D+1 0.00005 12 6D-1 0.00000 0.00683 13 6D+2 0.00000 0.00000 0.00465 14 6D-2 0.00000 0.00000 0.00000 0.00937 15 2 O 1S 0.00000 0.00000 -0.00142 0.00000 2.08955 16 2S 0.00000 0.00000 0.00971 0.00000 -0.04139 17 3S 0.00000 0.00000 0.00400 0.00000 -0.04331 18 4PX 0.00000 0.00000 0.00000 0.02115 0.00000 19 4PY 0.00000 0.00000 0.00839 0.00000 0.00000 20 4PZ 0.00000 0.01636 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.02228 0.00000 22 5PY 0.00000 0.00000 -0.00061 0.00000 0.00000 23 5PZ 0.00000 0.01579 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00021 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00080 0.00000 29 3 H 1S 0.00000 0.00000 0.00173 0.00742 0.00000 30 2S 0.00000 0.00000 0.00015 0.00116 -0.00005 31 3PX 0.00000 0.00000 -0.00014 0.00004 0.00000 32 3PY 0.00000 0.00000 -0.00014 -0.00002 0.00000 33 3PZ 0.00003 -0.00024 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.45966 17 3S 0.38435 0.55878 18 4PX 0.00000 0.00000 0.72550 19 4PY 0.00000 0.00000 0.00000 0.61225 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53546 21 5PX 0.00000 0.00000 0.25929 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.16899 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18265 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00016 -0.00064 -0.00037 -0.00056 0.00000 30 2S 0.00075 0.00571 -0.00286 -0.00286 0.00000 31 3PX 0.00000 -0.00003 0.00001 -0.00002 0.00000 32 3PY 0.00002 0.00000 0.00001 0.00010 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 22 23 24 25 21 5PX 0.37830 22 5PY 0.00000 0.19120 23 5PZ 0.00000 0.00000 0.24795 24 6D 0 0.00000 0.00000 0.00000 0.00051 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00638 -0.00379 0.00000 -0.00001 0.00000 30 2S -0.01309 -0.00669 0.00000 -0.00002 0.00000 31 3PX 0.00004 -0.00019 0.00000 0.00000 0.00000 32 3PY -0.00010 0.00065 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00024 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00185 27 6D+2 0.00000 0.00168 28 6D-2 0.00000 0.00000 0.00133 29 3 H 1S 0.00000 -0.00001 0.00007 0.37000 30 2S 0.00000 -0.00004 0.00001 0.09280 0.07174 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00208 32 3PY 0.00000 0.00095 33 3PZ 0.00000 0.00000 0.00015 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99878 0.99950 0.99928 0.00022 2 2S 0.73975 0.39899 0.34075 0.05824 3 3S 0.58595 0.36121 0.22474 0.13647 4 4PX 0.63488 0.44509 0.18979 0.25530 5 4PY 0.74999 0.40807 0.34192 0.06616 6 4PZ 0.35830 0.17915 0.17915 0.00000 7 5PX 0.31475 0.23376 0.08098 0.15278 8 5PY 0.13533 0.07983 0.05550 0.02433 9 5PZ 0.21657 0.10829 0.10829 0.00000 10 6D 0 0.00608 0.00335 0.00273 0.00061 11 6D+1 0.00008 0.00004 0.00004 0.00000 12 6D-1 0.03991 0.01996 0.01996 0.00000 13 6D+2 0.02651 0.01325 0.01326 -0.00001 14 6D-2 0.06220 0.04044 0.02176 0.01868 15 2 O 1S 1.99899 0.99950 0.99949 0.00001 16 2S 0.86430 0.43275 0.43155 0.00121 17 3S 0.89800 0.44838 0.44962 -0.00124 18 4PX 1.02222 0.57770 0.44453 0.13317 19 4PY 0.94544 0.47732 0.46812 0.00920 20 4PZ 0.79475 0.39737 0.39737 0.00000 21 5PX 0.64843 0.34968 0.29875 0.05093 22 5PY 0.44184 0.21845 0.22338 -0.00493 23 5PZ 0.58092 0.29046 0.29046 0.00000 24 6D 0 0.00243 0.00122 0.00121 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00733 0.00367 0.00367 0.00000 27 6D+2 0.00791 0.00395 0.00396 0.00000 28 6D-2 0.00571 0.00301 0.00270 0.00031 29 3 H 1S 0.71933 0.39999 0.31934 0.08065 30 2S 0.16385 0.09004 0.07381 0.01623 31 3PX 0.01859 0.00958 0.00901 0.00058 32 3PY 0.00876 0.00493 0.00383 0.00110 33 3PZ 0.00213 0.00107 0.00107 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.933399 0.623304 0.312384 2 O 0.623304 7.625184 -0.030235 3 H 0.312384 -0.030235 0.630511 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.934238 -0.143411 -0.078052 2 O -0.143411 0.339398 -0.007323 3 H -0.078052 -0.007323 0.183936 Mulliken charges and spin densities: 1 2 1 C 0.130914 0.712775 2 O -0.218253 0.188664 3 H 0.087339 0.098561 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.218253 0.811336 2 O -0.218253 0.188664 Electronic spatial extent (au): = 50.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8754 Y= 1.9327 Z= 0.0000 Tot= 2.1217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1465 YY= -11.2112 ZZ= -10.7590 XY= -0.9619 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1076 YY= -0.1723 ZZ= 0.2799 XY= -0.9619 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1125 YYY= -1.7396 ZZZ= 0.0000 XYY= -1.5288 XXY= -0.4635 XXZ= 0.0000 XZZ= -0.1183 YZZ= -0.7225 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6203 YYYY= -37.7737 ZZZZ= -8.8837 XXXY= 1.0907 XXXZ= 0.0000 YYYX= 0.3355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1657 XXZZ= -3.8863 YYZZ= -7.7238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6976 N-N= 2.648830242808D+01 E-N=-3.200885250085D+02 KE= 1.131060699424D+02 Symmetry A' KE= 1.094061927242D+02 Symmetry A" KE= 3.699877218225D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.616591 29.203545 2 O -11.361128 16.036120 3 O -1.458012 2.786709 4 O -0.851293 1.830194 5 O -0.703531 1.986848 6 O -0.639706 1.849939 7 O -0.574613 2.009614 8 O -0.374632 1.700132 9 V 0.128658 1.468463 10 V 0.203414 0.698988 11 V 0.363331 0.992642 12 V 0.630823 1.737816 13 V 0.665532 2.065216 14 V 0.694782 1.762526 15 V 0.877676 2.142792 16 V 0.953491 3.182460 17 V 1.080059 2.435149 18 V 1.201961 1.950972 19 V 1.245530 3.184610 20 V 1.268474 3.357486 21 V 1.324542 2.067558 22 V 1.474125 2.352267 23 V 1.738801 2.737074 24 V 1.834109 2.990351 25 V 1.941796 2.545781 26 V 1.961972 3.867538 27 V 2.428609 4.586401 28 V 2.586066 4.161207 29 V 2.986004 4.211269 30 V 3.033475 4.328210 31 V 3.422002 4.729417 32 V 3.556123 4.837868 33 V 3.844883 5.709290 Total kinetic energy from orbitals= 1.148062021824D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.38165 429.04211 153.09289 143.11304 2 O(17) 0.02372 -14.37931 -5.13090 -4.79642 3 H(1) 0.05168 231.02005 82.43370 77.05999 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.473122 -0.113961 -0.359161 2 Atom 0.807861 -0.326839 -0.481022 3 Atom 0.027086 0.007677 -0.034763 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.430570 0.000000 0.000000 2 Atom 0.349791 0.000000 0.000000 3 Atom -0.033137 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3592 -48.196 -17.198 -16.076 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3415 -45.830 -16.353 -15.287 -0.4673 0.8841 0.0000 Bcc 0.7007 94.026 33.551 31.364 0.8841 0.4673 0.0000 Baa -0.4810 34.806 12.420 11.610 0.0000 0.0000 1.0000 2 O(17) Bbb -0.4260 30.825 10.999 10.282 -0.2727 0.9621 0.0000 Bcc 0.9070 -65.632 -23.419 -21.892 0.9621 0.2727 0.0000 Baa -0.0348 -18.548 -6.618 -6.187 0.0000 0.0000 1.0000 3 H(1) Bbb -0.0171 -9.149 -3.265 -3.052 0.5996 0.8003 0.0000 Bcc 0.0519 27.697 9.883 9.239 0.8003 -0.5996 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1O1(2)\LOOS\25-Mar-20 19\0\\#p ROCCSD(T) cc-pVDZ 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= -113.2535259\MP2=-113.5555146\MP3=-113.5559381\PUHF=-113.2535259\PMP2- 0=-113.5555146\MP4SDQ=-113.5665396\CCSD=-113.5653078\CCSD(T)=-113.5759 512\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:59:28 2019.