Entering Gaussian System, Link 0=g09 Input=H2O2.inp Output=H2O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39904.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39905. 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 23:56:20 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 AA H 1 AH4 2 H4AA H 2 AH4 1 H4AA 3 H4AAH8 0 Variables: AA 1.44583 AH4 0.96725 H4AA 100.44937 H4AAH8 112.3368 NAtoms= 4 NQM= 4 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 4 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:56:20 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 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445828 3 1 0 0.951208 0.000000 -0.175427 4 1 0 -0.361507 0.879834 1.621254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445828 0.000000 3 H 0.967249 1.879697 0.000000 4 H 1.879697 0.967249 2.392779 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.722914 -0.058843 2 8 0 0.000000 -0.722914 -0.058843 3 1 0 0.790147 0.898341 0.470745 4 1 0 -0.790147 -0.898341 0.470745 --------------------------------------------------------------------- Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 Leave Link 202 at Mon Mar 25 23:56:21 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 54 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 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 O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.366109326451 -0.111197460254 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.366109326451 -0.111197460254 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.366109326451 -0.111197460254 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.366109326451 -0.111197460254 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 0.000000000000 -1.366109326451 -0.111197460254 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 0.000000000000 -1.366109326451 -0.111197460254 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.366109326451 -0.111197460254 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 0.000000000000 -1.366109326451 -0.111197460254 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.366109326451 -0.111197460254 0.1185000000D+01 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 1.493160871794 1.697617594760 0.889579682035 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 1.493160871794 1.697617594760 0.889579682035 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 1.493160871794 1.697617594760 0.889579682035 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 -1.493160871794 -1.697617594760 0.889579682035 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 17 S 1 bf 35 - 35 -1.493160871794 -1.697617594760 0.889579682035 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 -1.493160871794 -1.697617594760 0.889579682035 0.7270000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 20 symmetry adapted cartesian basis functions of B symmetry. There are 19 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B symmetry. 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 38 RedAO= T EigKep= 1.81D-02 NBF= 19 19 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 Leave Link 302 at Mon Mar 25 23:56:21 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 23:56:21 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= -150.871658534944 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Mar 25 23:56:21 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=1143336. IVT= 23954 IEndB= 23954 NGot= 33554432 MDV= 33253269 LenX= 33253269 LenY= 33251228 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -150.736592132565 DIIS: error= 3.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.736592132565 IErMin= 1 ErrMin= 3.11D-02 ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02 IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.613 Goal= None Shift= 0.000 GapD= 0.613 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.30D-03 MaxDP=5.94D-02 OVMax= 6.21D-02 Cycle 2 Pass 1 IDiag 1: E= -150.777329995591 Delta-E= -0.040737863026 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.777329995591 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.92D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: 0.187D+00 0.813D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=1.96D-03 MaxDP=2.11D-02 DE=-4.07D-02 OVMax= 1.87D-02 Cycle 3 Pass 1 IDiag 1: E= -150.783785158043 Delta-E= -0.006455162452 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.783785158043 IErMin= 3 ErrMin= 2.76D-03 ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: -0.187D-01 0.146D+00 0.872D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.181D-01 0.142D+00 0.876D+00 Gap= 0.663 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=4.20D-03 DE=-6.46D-03 OVMax= 5.52D-03 Cycle 4 Pass 1 IDiag 1: E= -150.784197757378 Delta-E= -0.000412599335 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.784197757378 IErMin= 4 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 5.18D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: -0.177D-02-0.285D-01-0.532D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D-02-0.284D-01-0.530D-01 0.108D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=5.66D-04 DE=-4.13D-04 OVMax= 9.97D-04 Cycle 5 Pass 1 IDiag 1: E= -150.784209320492 Delta-E= -0.000011563115 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.784209320492 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 7.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.127D-02-0.452D-02-0.374D-01-0.165D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D-02-0.452D-02-0.373D-01-0.165D+00 0.121D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.35D-04 DE=-1.16D-05 OVMax= 4.34D-04 Cycle 6 Pass 1 IDiag 1: E= -150.784210496748 Delta-E= -0.000001176255 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -150.784210496748 IErMin= 6 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 Coeff: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=9.03D-06 MaxDP=5.82D-05 DE=-1.18D-06 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: E= -150.784210556312 Delta-E= -0.000000059565 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -150.784210556312 IErMin= 7 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 Coeff-Com: 0.140D+01 Coeff: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 Coeff: 0.140D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=8.46D-06 DE=-5.96D-08 OVMax= 2.65D-05 Cycle 8 Pass 1 IDiag 1: E= -150.784210558354 Delta-E= -0.000000002042 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -150.784210558354 IErMin= 8 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 Coeff-Com: -0.595D+00 0.152D+01 Coeff: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 Coeff: -0.595D+00 0.152D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=5.18D-06 DE=-2.04D-09 OVMax= 1.59D-05 Cycle 9 Pass 1 IDiag 1: E= -150.784210558726 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -150.784210558726 IErMin= 9 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 Coeff-Com: 0.885D-01-0.793D+00 0.167D+01 Coeff: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 Coeff: 0.885D-01-0.793D+00 0.167D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=2.51D-06 DE=-3.72D-10 OVMax= 8.12D-06 Cycle 10 Pass 1 IDiag 1: E= -150.784210558785 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -150.784210558785 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 Coeff-Com: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 Coeff: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 Coeff: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=5.44D-07 DE=-5.89D-11 OVMax= 1.77D-06 Cycle 11 Pass 1 IDiag 1: E= -150.784210558788 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -150.784210558788 IErMin=11 ErrMin= 2.23D-08 ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 Coeff-Com: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 Coeff: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 Coeff: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.97D-08 DE=-3.27D-12 OVMax= 2.59D-07 Cycle 12 Pass 1 IDiag 1: E= -150.784210558788 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.26D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -150.784210558788 IErMin=12 ErrMin= 5.26D-09 ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 Coeff-Com: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 Coeff: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 Coeff: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 Gap= 0.664 Goal= None Shift= 0.000 RMSDP=1.54D-09 MaxDP=1.27D-08 DE= 4.83D-13 OVMax= 3.82D-08 SCF Done: E(ROHF) = -150.784210559 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.506556212269D+02 PE=-4.321984590294D+02 EE= 9.385539962962D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:56:21 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 = 0.0000 = 0.0000 S= 0.0000 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 6.94D-05 Largest core mixing into a valence orbital is 2.94D-05 Largest valence mixing into a core orbital is 6.94D-05 Largest core mixing into a valence orbital is 2.94D-05 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Singles contribution to E2= -0.8028827731D-16 Leave Link 801 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33357253 LASXX= 68361 LTotXX= 68361 LenRXX= 145311 LTotAB= 76950 MaxLAS= 117936 LenRXY= 0 NonZer= 213672 LenScr= 720896 LnRSAI= 117936 LnScr1= 720896 LExtra= 0 Total= 1705039 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33357253 LASXX= 68361 LTotXX= 68361 LenRXX= 118626 LTotAB= 50265 MaxLAS= 117936 LenRXY= 0 NonZer= 186987 LenScr= 720896 LnRSAI= 117936 LnScr1= 720896 LExtra= 0 Total= 1678354 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1274561185D-01 E2= -0.4923968431D-01 alpha-beta T2 = 0.7742122014D-01 E2= -0.2877197713D+00 beta-beta T2 = 0.1274561185D-01 E2= -0.4923968431D-01 ANorm= 0.1050196383D+01 E2 = -0.3861991399D+00 EUMP2 = -0.15117040969873D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117040970D+03 Leave Link 804 at Mon Mar 25 23:56:22 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=1098500. 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= 741 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.13762023D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.1038872D-02 conv= 1.00D-05. RLE energy= -0.3805659571 E3= -0.80454567D-02 EROMP3= -0.15117845516D+03 E4(SDQ)= -0.57548502D-02 ROMP4(SDQ)= -0.15118421001D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38048257 E(Corr)= -151.16469313 NORM(A)= 0.10484027D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4508693D-01 conv= 1.00D-05. RLE energy= -0.3820918367 DE(Corr)= -0.38822528 E(CORR)= -151.17243584 Delta=-7.74D-03 NORM(A)= 0.10486978D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7464803D-01 conv= 1.00D-05. RLE energy= -0.3903773828 DE(Corr)= -0.39006809 E(CORR)= -151.17427864 Delta=-1.84D-03 NORM(A)= 0.10517160D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2485740D-01 conv= 1.00D-05. RLE energy= -0.4019214454 DE(Corr)= -0.39415027 E(CORR)= -151.17836083 Delta=-4.08D-03 NORM(A)= 0.10583694D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0042027D-02 conv= 1.00D-05. RLE energy= -0.3995459173 DE(Corr)= -0.40140533 E(CORR)= -151.18561589 Delta=-7.26D-03 NORM(A)= 0.10569539D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0000026D-02 conv= 1.00D-05. RLE energy= -0.4003728833 DE(Corr)= -0.39982954 E(CORR)= -151.18404010 Delta= 1.58D-03 NORM(A)= 0.10575408D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3131319D-03 conv= 1.00D-05. RLE energy= -0.4003847181 DE(Corr)= -0.40038874 E(CORR)= -151.18459930 Delta=-5.59D-04 NORM(A)= 0.10575538D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1084845D-04 conv= 1.00D-05. RLE energy= -0.4003864470 DE(Corr)= -0.40038594 E(CORR)= -151.18459650 Delta= 2.80D-06 NORM(A)= 0.10575566D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9872271D-04 conv= 1.00D-05. RLE energy= -0.4003860285 DE(Corr)= -0.40038588 E(CORR)= -151.18459644 Delta= 5.82D-08 NORM(A)= 0.10575570D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.8701043D-05 conv= 1.00D-05. RLE energy= -0.4003865749 DE(Corr)= -0.40038605 E(CORR)= -151.18459661 Delta=-1.72D-07 NORM(A)= 0.10575574D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8140531D-05 conv= 1.00D-05. RLE energy= -0.4003862167 DE(Corr)= -0.40038626 E(CORR)= -151.18459682 Delta=-2.04D-07 NORM(A)= 0.10575576D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5904153D-05 conv= 1.00D-05. RLE energy= -0.4003863877 DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta=-1.05D-07 NORM(A)= 0.10575577D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.7742719D-06 conv= 1.00D-05. RLE energy= -0.4003863572 DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta= 6.23D-09 NORM(A)= 0.10575577D+01 CI/CC converged in 13 iterations to DelEn= 6.23D-09 Conv= 1.00D-07 ErrA1= 5.77D-06 Conv= 1.00D-05 Largest amplitude= 6.00D-02 Time for triples= 5.29 seconds. T4(CCSD)= -0.94462164D-02 T5(CCSD)= 0.33228026D-03 CCSD(T)= -0.15119371085D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 9.8 (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) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 Alpha occ. eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 Alpha virt. eigenvalues -- 0.18720 0.19227 0.30848 0.81889 0.82070 Alpha virt. eigenvalues -- 1.11959 1.14175 1.15864 1.21293 1.28112 Alpha virt. eigenvalues -- 1.33826 1.46742 1.50721 1.64609 1.67035 Alpha virt. eigenvalues -- 1.95181 2.00480 2.42532 2.42807 2.75038 Alpha virt. eigenvalues -- 2.77311 2.87951 3.23972 3.29272 3.45024 Alpha virt. eigenvalues -- 3.53918 3.89356 3.94246 4.23636 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 1 1 O 1S 0.70509 0.70514 -0.14937 -0.15046 0.01625 2 2S 0.01069 0.01083 0.31537 0.32930 -0.03098 3 3S -0.00215 -0.00353 0.29560 0.33914 -0.10365 4 4PX 0.00079 0.00079 0.02773 0.06475 0.15226 5 4PY -0.00082 -0.00056 -0.07577 0.07515 0.19700 6 4PZ 0.00059 0.00059 0.02498 0.03725 0.29899 7 5PX -0.00041 -0.00025 -0.00488 0.00586 0.06050 8 5PY 0.00034 0.00147 -0.03368 0.02973 0.10911 9 5PZ -0.00028 -0.00026 0.00459 0.00129 0.16959 10 6D 0 0.00015 0.00016 -0.00793 0.00304 0.01148 11 6D+1 0.00001 0.00002 0.00245 0.00408 0.01076 12 6D-1 0.00000 0.00002 -0.00204 0.00194 -0.00617 13 6D+2 0.00026 0.00030 -0.01157 0.00885 0.01964 14 6D-2 0.00004 0.00000 0.00009 0.00041 0.00551 15 2 O 1S 0.70509 -0.70514 -0.14937 0.15046 0.01625 16 2S 0.01069 -0.01083 0.31537 -0.32930 -0.03098 17 3S -0.00215 0.00353 0.29560 -0.33914 -0.10365 18 4PX -0.00079 0.00079 -0.02773 0.06475 -0.15226 19 4PY 0.00082 -0.00056 0.07577 0.07515 -0.19700 20 4PZ 0.00059 -0.00059 0.02498 -0.03725 0.29899 21 5PX 0.00041 -0.00025 0.00488 0.00586 -0.06050 22 5PY -0.00034 0.00147 0.03368 0.02973 -0.10911 23 5PZ -0.00028 0.00026 0.00459 -0.00129 0.16959 24 6D 0 0.00015 -0.00016 -0.00793 -0.00304 0.01148 25 6D+1 -0.00001 0.00002 -0.00245 0.00408 -0.01076 26 6D-1 0.00000 0.00002 0.00204 0.00194 0.00617 27 6D+2 0.00026 -0.00030 -0.01157 -0.00885 0.01964 28 6D-2 0.00004 0.00000 0.00009 -0.00041 0.00551 29 3 H 1S 0.00000 0.00010 0.11184 0.17558 0.25350 30 2S 0.00056 0.00008 -0.00273 0.00783 0.05012 31 3PX 0.00034 0.00043 -0.02013 -0.02797 -0.03041 32 3PY -0.00006 0.00005 -0.00470 -0.00444 -0.00219 33 3PZ 0.00023 0.00029 -0.01367 -0.01874 -0.01127 34 4 H 1S 0.00000 -0.00010 0.11184 -0.17558 0.25350 35 2S 0.00056 -0.00008 -0.00273 -0.00783 0.05012 36 3PX -0.00034 0.00043 0.02013 -0.02797 0.03041 37 3PY 0.00006 0.00005 0.00470 -0.00444 0.00219 38 3PZ 0.00023 -0.00029 -0.01367 0.01874 -0.01127 6 7 8 9 10 O O O O V Eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 0.18720 1 1 O 1S 0.04982 -0.02769 0.03145 0.01871 0.05261 2 2S -0.10908 0.07153 -0.06994 -0.04322 -0.05223 3 3S -0.21745 0.09754 -0.16061 -0.09059 -0.62656 4 4PX 0.36980 0.08706 0.39119 -0.12754 -0.11799 5 4PY -0.04117 0.33330 -0.18849 -0.01659 -0.05878 6 4PZ 0.06594 -0.26582 -0.13553 0.45725 -0.09090 7 5PX 0.21680 0.04985 0.27760 -0.11548 -0.21832 8 5PY -0.03833 0.22118 -0.13633 -0.02235 -0.08084 9 5PZ 0.01902 -0.20150 -0.10980 0.33895 -0.16806 10 6D 0 -0.00347 0.00581 -0.01202 0.00807 0.00090 11 6D+1 0.01006 -0.00341 0.00599 0.00838 -0.00872 12 6D-1 0.00101 0.01443 0.00237 0.00302 0.00069 13 6D+2 0.00696 0.02104 -0.00034 -0.00160 -0.00283 14 6D-2 -0.01308 0.00596 0.00011 0.00495 -0.00251 15 2 O 1S -0.04982 -0.02769 0.03145 -0.01871 0.05261 16 2S 0.10908 0.07153 -0.06994 0.04322 -0.05223 17 3S 0.21745 0.09754 -0.16061 0.09059 -0.62656 18 4PX 0.36980 -0.08706 -0.39119 -0.12754 0.11799 19 4PY -0.04117 -0.33330 0.18849 -0.01659 0.05878 20 4PZ -0.06594 -0.26582 -0.13553 -0.45725 -0.09090 21 5PX 0.21680 -0.04985 -0.27760 -0.11548 0.21832 22 5PY -0.03833 -0.22118 0.13633 -0.02235 0.08084 23 5PZ -0.01902 -0.20150 -0.10980 -0.33895 -0.16806 24 6D 0 0.00347 0.00581 -0.01202 -0.00807 0.00090 25 6D+1 0.01006 0.00341 -0.00599 0.00838 0.00872 26 6D-1 0.00101 -0.01443 -0.00237 0.00302 -0.00069 27 6D+2 -0.00696 0.02104 -0.00034 0.00160 -0.00283 28 6D-2 0.01308 0.00596 0.00011 -0.00495 -0.00251 29 3 H 1S 0.21011 0.04636 0.14815 0.11502 0.05501 30 2S 0.04155 0.03129 0.00350 0.02846 0.92941 31 3PX -0.01679 -0.00256 -0.00022 -0.02157 -0.01256 32 3PY -0.01247 0.01069 -0.00680 -0.00063 -0.00457 33 3PZ -0.01729 -0.01582 -0.01947 0.01246 -0.00769 34 4 H 1S -0.21011 0.04636 0.14815 -0.11502 0.05501 35 2S -0.04155 0.03129 0.00350 -0.02846 0.92941 36 3PX -0.01679 0.00256 0.00022 -0.02157 0.01256 37 3PY -0.01247 -0.01069 0.00680 -0.00063 0.00457 38 3PZ 0.01729 -0.01582 -0.01947 -0.01246 -0.00769 11 12 13 14 15 V V V V V Eigenvalues -- 0.19227 0.30848 0.81889 0.82070 1.11959 1 1 O 1S 0.06225 0.04111 0.03474 0.01740 0.03913 2 2S -0.09257 -0.10565 -0.18394 -0.09494 -0.09169 3 3S -0.60007 -0.22330 0.13836 0.15700 -0.61053 4 4PX -0.11967 0.09780 -0.13820 -0.29088 0.45861 5 4PY 0.18733 0.42895 0.07720 0.02645 -0.42339 6 4PZ -0.07812 0.05621 -0.18634 -0.12195 -0.03163 7 5PX -0.25717 0.17336 -0.09081 -0.08435 -0.62204 8 5PY 0.17160 0.75558 -0.05498 -0.10302 0.75816 9 5PZ -0.14208 0.10814 -0.08043 -0.04018 -0.15916 10 6D 0 -0.00361 -0.00655 -0.01451 -0.00172 0.01077 11 6D+1 -0.00669 0.00056 0.06715 0.06317 0.00143 12 6D-1 0.00163 0.00647 0.00823 0.02505 -0.00388 13 6D+2 -0.01331 -0.00994 0.02914 0.05322 0.01739 14 6D-2 0.00551 0.00506 0.03789 0.01225 0.00407 15 2 O 1S -0.06225 -0.04111 -0.03474 0.01740 -0.03913 16 2S 0.09257 0.10565 0.18394 -0.09494 0.09169 17 3S 0.60007 0.22330 -0.13836 0.15700 0.61053 18 4PX -0.11967 0.09780 -0.13820 0.29088 0.45861 19 4PY 0.18733 0.42895 0.07720 -0.02645 -0.42339 20 4PZ 0.07812 -0.05621 0.18634 -0.12195 0.03163 21 5PX -0.25717 0.17336 -0.09081 0.08435 -0.62204 22 5PY 0.17160 0.75558 -0.05498 0.10302 0.75816 23 5PZ 0.14208 -0.10814 0.08043 -0.04018 0.15916 24 6D 0 0.00361 0.00655 0.01451 -0.00172 -0.01077 25 6D+1 -0.00669 0.00056 0.06715 -0.06317 0.00143 26 6D-1 0.00163 0.00647 0.00823 -0.02505 -0.00388 27 6D+2 0.01331 0.00994 -0.02914 0.05322 -0.01739 28 6D-2 -0.00551 -0.00506 -0.03789 0.01225 -0.00407 29 3 H 1S 0.05695 -0.05449 0.89796 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0.00552 0.01071 0.03681 11 6D+1 0.00294 0.00650 0.01925 -0.00493 -0.03025 12 6D-1 -0.00360 0.01263 -0.02044 0.01913 -0.01985 13 6D+2 -0.01520 -0.05459 0.01631 0.02417 0.05408 14 6D-2 0.00568 0.02139 -0.01871 -0.01750 0.01386 15 2 O 1S -0.02129 -0.01618 -0.02840 -0.00082 -0.02307 16 2S 0.11381 0.06119 0.05861 0.07204 0.30990 17 3S 0.21769 0.32076 0.40983 -0.12290 -0.42205 18 4PX -0.03060 0.37996 -0.27218 -0.24545 0.31261 19 4PY 0.01636 0.30331 -0.24388 -0.41854 -0.53659 20 4PZ -0.62146 0.14499 -0.47694 0.30938 0.04632 21 5PX -0.29216 -0.92569 0.17370 0.63406 -0.59116 22 5PY -0.09794 -0.30948 0.78099 1.01720 0.53873 23 5PZ 0.71713 0.06098 0.74814 -0.76400 0.02752 24 6D 0 -0.00664 -0.02270 -0.00552 -0.01071 0.03681 25 6D+1 -0.00294 -0.00650 0.01925 -0.00493 0.03025 26 6D-1 0.00360 -0.01263 -0.02044 0.01913 0.01985 27 6D+2 -0.01520 -0.05459 -0.01631 -0.02417 0.05408 28 6D-2 0.00568 0.02139 0.01871 0.01750 0.01386 29 3 H 1S -0.35148 -0.45803 0.25698 -0.40134 -0.31574 30 2S -0.11554 -0.03267 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3PX 0.24404 -0.44124 -0.38234 0.09226 -0.03245 32 3PY 0.46757 0.20438 0.47093 -0.42909 0.45240 33 3PZ -0.43929 0.48450 0.37706 0.37271 -0.17815 34 4 H 1S 0.04944 0.08855 -0.04923 -0.43584 -0.19926 35 2S 0.05110 0.12648 0.07735 -0.34318 -0.25939 36 3PX 0.24404 0.44124 -0.38234 -0.09226 0.03245 37 3PY 0.46757 -0.20438 0.47093 0.42909 -0.45240 38 3PZ 0.43929 0.48450 -0.37706 0.37271 -0.17815 26 27 28 29 30 V V V V V Eigenvalues -- 2.00480 2.42532 2.42807 2.75038 2.77311 1 1 O 1S -0.02511 -0.01581 -0.02054 0.01141 -0.02047 2 2S -1.19062 0.11889 0.65201 -0.10318 0.13035 3 3S 2.65806 0.53477 -0.24888 -0.01387 0.17128 4 4PX 0.14536 0.45402 0.39459 -0.10897 0.02878 5 4PY 0.09427 0.23284 0.02817 0.07135 -0.18802 6 4PZ 0.13887 0.26876 0.28605 -0.03301 0.03292 7 5PX 0.29652 0.01049 0.06684 0.10323 0.15401 8 5PY -1.03379 -0.10083 0.33421 0.05739 0.19985 9 5PZ 0.14242 0.10351 -0.02886 0.03028 0.10029 10 6D 0 0.08072 -0.01650 -0.00635 -0.26923 0.29204 11 6D+1 -0.12619 -0.08711 -0.06545 0.03363 -0.23026 12 6D-1 -0.00097 0.03835 -0.03971 0.53848 0.37376 13 6D+2 0.04046 -0.11116 -0.04394 -0.27186 0.38502 14 6D-2 -0.02937 -0.03311 -0.02329 -0.08824 -0.08406 15 2 O 1S 0.02511 -0.01581 0.02054 0.01141 -0.02047 16 2S 1.19062 0.11889 -0.65201 -0.10318 0.13035 17 3S -2.65806 0.53477 0.24888 -0.01387 0.17128 18 4PX 0.14536 -0.45402 0.39459 0.10897 -0.02878 19 4PY 0.09427 -0.23284 0.02817 -0.07135 0.18802 20 4PZ -0.13887 0.26876 -0.28605 -0.03301 0.03292 21 5PX 0.29652 -0.01049 0.06684 -0.10323 -0.15401 22 5PY -1.03379 0.10083 0.33421 -0.05739 -0.19985 23 5PZ -0.14242 0.10351 0.02886 0.03028 0.10029 24 6D 0 -0.08072 -0.01650 0.00635 -0.26923 0.29204 25 6D+1 -0.12619 0.08711 -0.06545 -0.03363 0.23026 26 6D-1 -0.00097 -0.03835 -0.03971 -0.53848 -0.37376 27 6D+2 -0.04046 -0.11116 0.04394 -0.27186 0.38502 28 6D-2 0.02937 -0.03311 0.02329 -0.08824 -0.08406 29 3 H 1S -0.59014 -0.36063 -0.21597 0.00740 -0.18096 30 2S -0.15295 -0.23534 -0.26718 0.03458 -0.07308 31 3PX 0.24144 0.73476 0.69236 -0.08073 0.15862 32 3PY 0.18118 0.23877 0.13560 -0.27068 -0.09208 33 3PZ 0.23573 0.43596 0.49854 -0.05294 0.07146 34 4 H 1S 0.59014 -0.36063 0.21597 0.00740 -0.18096 35 2S 0.15295 -0.23534 0.26718 0.03458 -0.07308 36 3PX 0.24144 -0.73476 0.69236 0.08073 -0.15862 37 3PY 0.18118 -0.23877 0.13560 0.27068 0.09208 38 3PZ -0.23573 0.43596 -0.49854 -0.05294 0.07146 31 32 33 34 35 V V V V V Eigenvalues -- 2.87951 3.23972 3.29272 3.45024 3.53918 1 1 O 1S 0.00111 0.00202 -0.00290 0.00373 0.00161 2 2S -0.01207 0.00199 -0.01841 0.08014 0.10060 3 3S -0.02049 -0.05656 0.10018 -0.18542 -0.10585 4 4PX 0.01778 -0.01017 0.02105 0.03211 0.03799 5 4PY 0.00385 -0.00375 0.00277 0.00038 -0.05388 6 4PZ -0.03966 -0.02194 -0.00333 0.06196 0.01534 7 5PX 0.08823 -0.14186 -0.04661 -0.03694 -0.22715 8 5PY 0.24382 -0.00300 -0.02323 0.18473 0.14871 9 5PZ 0.14168 0.09998 0.17939 -0.19566 -0.06368 10 6D 0 0.07402 0.57963 0.58782 -0.00203 0.02968 11 6D+1 -0.12555 0.26448 0.30131 -0.10663 -0.15667 12 6D-1 -0.13758 0.08435 0.03825 0.74517 0.10956 13 6D+2 -0.05644 -0.36515 -0.34428 -0.03177 -0.09630 14 6D-2 0.66122 -0.02669 -0.03447 0.13753 0.74824 15 2 O 1S -0.00111 0.00202 0.00290 -0.00373 0.00161 16 2S 0.01207 0.00199 0.01841 -0.08014 0.10060 17 3S 0.02049 -0.05656 -0.10018 0.18542 -0.10585 18 4PX 0.01778 0.01017 0.02105 0.03211 -0.03799 19 4PY 0.00385 0.00375 0.00277 0.00038 0.05388 20 4PZ 0.03966 -0.02194 0.00333 -0.06196 0.01534 21 5PX 0.08823 0.14186 -0.04661 -0.03694 0.22715 22 5PY 0.24382 0.00300 -0.02323 0.18473 -0.14871 23 5PZ -0.14168 0.09998 -0.17939 0.19566 -0.06368 24 6D 0 -0.07402 0.57963 -0.58782 0.00203 0.02968 25 6D+1 -0.12555 -0.26448 0.30131 -0.10663 0.15667 26 6D-1 -0.13758 -0.08435 0.03825 0.74517 -0.10956 27 6D+2 0.05644 -0.36515 0.34428 0.03177 -0.09630 28 6D-2 -0.66122 -0.02669 0.03447 -0.13753 0.74824 29 3 H 1S -0.11172 0.05833 -0.05898 0.04406 0.12701 30 2S -0.05228 0.01112 -0.01087 -0.02005 0.00000 31 3PX 0.07229 0.17945 0.24488 0.06566 0.04197 32 3PY -0.32186 -0.01696 0.00748 -0.20664 -0.30524 33 3PZ 0.05765 -0.35252 -0.28657 0.05695 0.03400 34 4 H 1S 0.11172 0.05833 0.05898 -0.04406 0.12701 35 2S 0.05228 0.01112 0.01087 0.02005 0.00000 36 3PX 0.07229 -0.17945 0.24488 0.06566 -0.04197 37 3PY -0.32186 0.01696 0.00748 -0.20664 0.30524 38 3PZ -0.05765 -0.35252 0.28657 -0.05695 0.03400 36 37 38 V V V Eigenvalues -- 3.89356 3.94246 4.23636 1 1 O 1S -0.06028 0.03243 0.01536 2 2S -0.54387 0.13218 0.32859 3 3S 2.13337 -1.08946 -0.32782 4 4PX 0.17705 -0.24251 0.13260 5 4PY 0.02161 -0.06742 0.04933 6 4PZ 0.12870 -0.15377 0.09766 7 5PX 0.51616 -0.66635 0.34818 8 5PY -0.71552 -0.12994 0.76258 9 5PZ 0.40257 -0.38798 0.25697 10 6D 0 -0.42069 0.08985 0.29499 11 6D+1 0.67377 -0.73036 0.34812 12 6D-1 0.06303 -0.16316 0.06206 13 6D+2 -0.13746 -0.41174 0.80009 14 6D-2 0.18824 -0.18403 0.12894 15 2 O 1S 0.06028 0.03243 -0.01536 16 2S 0.54387 0.13218 -0.32859 17 3S -2.13337 -1.08946 0.32782 18 4PX 0.17705 0.24251 0.13260 19 4PY 0.02161 0.06742 0.04933 20 4PZ -0.12870 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0.00057 -0.00056 0.00002 -0.00479 0.00730 11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058 12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336 13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223 14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353 15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285 16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294 17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598 18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858 19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355 20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146 21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685 22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928 23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709 24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683 25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009 26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325 27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142 28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256 29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163 30 2S 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1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 26 27 28 29 30 26 6D-1 0.00027 27 6D+2 -0.00022 0.00109 28 6D-2 -0.00005 0.00014 0.00026 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 31 32 33 34 35 31 3PX 0.00287 32 3PY 0.00048 0.00036 33 3PZ 0.00121 0.00034 0.00175 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 36 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-0.00458 38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188 6 7 8 9 10 6 4PZ 0.39386 7 5PX -0.07120 0.14360 8 5PY -0.02017 -0.02561 0.08340 9 5PZ 0.27555 -0.06530 -0.01951 0.19669 10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046 11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006 12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003 13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043 14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018 15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130 16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263 17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209 18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055 19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683 20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026 21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065 22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440 23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061 24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029 25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003 26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003 27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045 28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001 29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124 30 2S 0.02217 0.01134 0.01001 0.01225 0.00085 31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040 32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018 33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022 34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022 35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063 36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000 37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013 38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002 11 12 13 14 15 11 6D+1 0.00036 12 6D-1 -0.00006 0.00027 13 6D+2 0.00020 0.00022 0.00109 14 6D-2 -0.00005 0.00005 0.00014 0.00026 15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418 16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240 17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115 18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563 19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528 20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130 21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636 22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914 23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091 24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057 25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016 26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029 27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084 28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068 29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451 30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062 31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045 32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005 33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055 34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294 35 2S -0.00024 0.00001 0.00136 0.00086 0.00235 36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608 37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019 38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425 16 17 18 19 20 16 2S 0.23287 17 3S 0.25390 0.30396 18 4PX 0.03059 0.10882 0.34177 19 4PY -0.03696 -0.05591 -0.02507 0.19878 20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386 21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120 22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017 23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555 24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689 25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802 26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453 27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009 28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147 29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680 30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992 31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313 32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141 33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072 34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918 35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217 36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090 37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397 38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699 21 22 23 24 25 21 5PX 0.14360 22 5PY -0.02561 0.08340 23 5PZ 0.06530 0.01951 0.19669 24 6D 0 0.00398 -0.00449 0.00473 0.00046 25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036 26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006 27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020 28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005 29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006 30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024 31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009 32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004 33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007 34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 26 27 28 29 30 26 6D-1 0.00027 27 6D+2 -0.00022 0.00109 28 6D-2 -0.00005 0.00014 0.00026 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 31 32 33 34 35 31 3PX 0.00287 32 3PY 0.00048 0.00036 33 3PZ 0.00121 0.00034 0.00175 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308 37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036 38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160 36 37 38 36 3PX 0.00287 37 3PY 0.00048 0.00036 38 3PZ -0.00121 -0.00034 0.00175 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08837 2 2S -0.04161 0.46574 3 3S -0.04454 0.40229 0.60791 4 4PX 0.00000 0.00000 0.00000 0.68354 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39757 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.21784 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12797 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 0.00000 0.00046 0.00000 -0.00004 16 2S 0.00000 -0.00064 -0.00703 0.00000 0.00224 17 3S 0.00046 -0.00703 -0.02400 0.00000 0.00432 18 4PX 0.00000 0.00000 0.00000 -0.00064 0.00000 19 4PY -0.00004 0.00224 0.00432 0.00000 0.03040 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.00510 0.00000 22 5PY -0.00031 0.00248 -0.00181 0.00000 0.05258 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00021 0.00021 0.00000 0.00086 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 -0.00001 0.00068 0.00087 0.00000 0.00249 28 6D-2 0.00000 0.00000 0.00000 0.00046 0.00000 29 3 H 1S -0.00222 0.02942 -0.00888 0.08077 0.00319 30 2S 0.00030 -0.00253 -0.01607 0.00416 0.00070 31 3PX -0.00101 0.00871 0.00439 0.00410 0.00107 32 3PY -0.00001 0.00004 -0.00032 0.00118 0.00170 33 3PZ -0.00047 0.00416 0.00214 0.01034 0.00042 34 4 H 1S 0.00001 -0.00030 -0.00276 -0.00058 -0.00108 35 2S -0.00003 0.00071 0.00313 0.00004 -0.00276 36 3PX 0.00000 -0.00001 -0.00008 0.00000 -0.00011 37 3PY 0.00000 0.00000 0.00005 0.00007 0.00021 38 3PZ 0.00000 -0.00001 -0.00014 -0.00002 -0.00003 6 7 8 9 10 6 4PZ 0.78773 7 5PX 0.00000 0.28720 8 5PY 0.00000 0.00000 0.16680 9 5PZ 0.27625 0.00000 0.00000 0.39338 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00092 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 -0.00031 0.00000 0.00000 16 2S 0.00000 0.00000 0.00248 0.00000 0.00021 17 3S 0.00000 0.00000 -0.00181 0.00000 0.00021 18 4PX 0.00000 -0.00510 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05258 0.00000 0.00086 20 4PZ -0.00084 0.00000 0.00000 -0.00707 0.00000 21 5PX 0.00000 -0.01636 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.05867 0.00000 0.00039 23 5PZ -0.00707 0.00000 0.00000 -0.02420 0.00000 24 6D 0 0.00000 0.00000 0.00039 0.00000 0.00003 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00051 0.00000 0.00000 0.00121 0.00000 27 6D+2 0.00000 0.00000 0.00110 0.00000 0.00007 28 6D-2 0.00000 0.00093 0.00000 0.00000 0.00000 29 3 H 1S 0.03623 0.09288 0.00193 0.04156 -0.00003 30 2S 0.00258 0.00729 0.00143 0.00528 0.00000 31 3PX 0.01065 -0.00027 0.00044 0.00571 0.00010 32 3PY 0.00045 0.00063 0.00264 0.00023 -0.00001 33 3PZ 0.00027 0.00558 0.00018 0.00335 0.00010 34 4 H 1S -0.00036 -0.00482 -0.00768 -0.00328 0.00001 35 2S -0.00042 0.00006 -0.00843 -0.00170 -0.00002 36 3PX -0.00003 0.00001 -0.00077 -0.00021 0.00000 37 3PY 0.00002 0.00026 0.00095 0.00020 0.00000 38 3PZ 0.00000 -0.00011 -0.00021 -0.00004 0.00000 11 12 13 14 15 11 6D+1 0.00071 12 6D-1 0.00000 0.00054 13 6D+2 0.00000 0.00000 0.00218 14 6D-2 0.00000 0.00000 0.00000 0.00052 15 2 O 1S 0.00000 0.00000 -0.00001 0.00000 2.08837 16 2S 0.00000 0.00000 0.00068 0.00000 -0.04161 17 3S 0.00000 0.00000 0.00087 0.00000 -0.04454 18 4PX 0.00000 0.00000 0.00000 0.00046 0.00000 19 4PY 0.00000 0.00000 0.00249 0.00000 0.00000 20 4PZ 0.00000 0.00051 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00093 0.00000 22 5PY 0.00000 0.00000 0.00110 0.00000 0.00000 23 5PZ 0.00000 0.00121 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00023 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 29 3 H 1S 0.00266 0.00001 0.00187 -0.00005 0.00001 30 2S 0.00004 0.00000 0.00005 0.00000 -0.00003 31 3PX 0.00029 -0.00001 -0.00002 0.00001 0.00000 32 3PY 0.00004 0.00004 -0.00003 0.00010 0.00000 33 3PZ -0.00002 0.00000 0.00023 -0.00002 0.00000 34 4 H 1S 0.00000 0.00004 -0.00005 0.00014 -0.00222 35 2S 0.00000 0.00000 -0.00004 0.00004 0.00030 36 3PX 0.00000 0.00001 0.00000 0.00000 -0.00101 37 3PY 0.00000 0.00001 0.00001 0.00001 -0.00001 38 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00047 16 17 18 19 20 16 2S 0.46574 17 3S 0.40229 0.60791 18 4PX 0.00000 0.00000 0.68354 19 4PY 0.00000 0.00000 0.00000 0.39757 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.78773 21 5PX 0.00000 0.00000 0.21784 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.12797 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.27625 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 -0.00030 -0.00276 -0.00058 -0.00108 -0.00036 30 2S 0.00071 0.00313 0.00004 -0.00276 -0.00042 31 3PX -0.00001 -0.00008 0.00000 -0.00011 -0.00003 32 3PY 0.00000 0.00005 0.00007 0.00021 0.00002 33 3PZ -0.00001 -0.00014 -0.00002 -0.00003 0.00000 34 4 H 1S 0.02942 -0.00888 0.08077 0.00319 0.03623 35 2S -0.00253 -0.01607 0.00416 0.00070 0.00258 36 3PX 0.00871 0.00439 0.00410 0.00107 0.01065 37 3PY 0.00004 -0.00032 0.00118 0.00170 0.00045 38 3PZ 0.00416 0.00214 0.01034 0.00042 0.00027 21 22 23 24 25 21 5PX 0.28720 22 5PY 0.00000 0.16680 23 5PZ 0.00000 0.00000 0.39338 24 6D 0 0.00000 0.00000 0.00000 0.00092 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00071 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 -0.00482 -0.00768 -0.00328 0.00001 0.00000 30 2S 0.00006 -0.00843 -0.00170 -0.00002 0.00000 31 3PX 0.00001 -0.00077 -0.00021 0.00000 0.00000 32 3PY 0.00026 0.00095 0.00020 0.00000 0.00000 33 3PZ -0.00011 -0.00021 -0.00004 0.00000 0.00000 34 4 H 1S 0.09288 0.00193 0.04156 -0.00003 0.00266 35 2S 0.00729 0.00143 0.00528 0.00000 0.00004 36 3PX -0.00027 0.00044 0.00571 0.00010 0.00029 37 3PY 0.00063 0.00264 0.00023 -0.00001 0.00004 38 3PZ 0.00558 0.00018 0.00335 0.00010 -0.00002 26 27 28 29 30 26 6D-1 0.00054 27 6D+2 0.00000 0.00218 28 6D-2 0.00000 0.00000 0.00052 29 3 H 1S 0.00004 -0.00005 0.00014 0.37814 30 2S 0.00000 -0.00004 0.00004 0.03801 0.01222 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00001 0.00001 0.00001 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4 H 1S 0.00001 0.00187 -0.00005 0.00018 0.00018 35 2S 0.00000 0.00005 0.00000 0.00018 0.00052 36 3PX -0.00001 -0.00002 0.00001 -0.00001 0.00000 37 3PY 0.00004 -0.00003 0.00010 -0.00002 -0.00009 38 3PZ 0.00000 0.00023 -0.00002 0.00000 0.00000 31 32 33 34 35 31 3PX 0.00573 32 3PY 0.00000 0.00073 33 3PZ 0.00000 0.00000 0.00350 34 4 H 1S -0.00001 -0.00002 0.00000 0.37814 35 2S 0.00000 -0.00009 0.00000 0.03801 0.01222 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 3PX 0.00573 37 3PY 0.00000 0.00073 38 3PZ 0.00000 0.00000 0.00350 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 2 2S 0.86455 0.43227 0.43227 0.00000 3 3S 0.92017 0.46008 0.46008 0.00000 4 4PX 0.99615 0.49807 0.49807 0.00000 5 4PY 0.62171 0.31085 0.31085 0.00000 6 4PZ 1.10598 0.55299 0.55299 0.00000 7 5PX 0.58602 0.29301 0.29301 0.00000 8 5PY 0.39834 0.19917 0.19917 0.00000 9 5PZ 0.69066 0.34533 0.34533 0.00000 10 6D 0 0.00283 0.00142 0.00142 0.00000 11 6D+1 0.00374 0.00187 0.00187 0.00000 12 6D-1 0.00240 0.00120 0.00120 0.00000 13 6D+2 0.00964 0.00482 0.00482 0.00000 14 6D-2 0.00218 0.00109 0.00109 0.00000 15 2 O 1S 1.99888 0.99944 0.99944 0.00000 16 2S 0.86455 0.43227 0.43227 0.00000 17 3S 0.92017 0.46008 0.46008 0.00000 18 4PX 0.99615 0.49807 0.49807 0.00000 19 4PY 0.62171 0.31085 0.31085 0.00000 20 4PZ 1.10598 0.55299 0.55299 0.00000 21 5PX 0.58602 0.29301 0.29301 0.00000 22 5PY 0.39834 0.19917 0.19917 0.00000 23 5PZ 0.69066 0.34533 0.34533 0.00000 24 6D 0 0.00283 0.00142 0.00142 0.00000 25 6D+1 0.00374 0.00187 0.00187 0.00000 26 6D-1 0.00240 0.00120 0.00120 0.00000 27 6D+2 0.00964 0.00482 0.00482 0.00000 28 6D-2 0.00218 0.00109 0.00109 0.00000 29 3 H 1S 0.67509 0.33755 0.33755 0.00000 30 2S 0.04468 0.02234 0.02234 0.00000 31 3PX 0.03869 0.01935 0.01935 0.00000 32 3PY 0.00911 0.00455 0.00455 0.00000 33 3PZ 0.02919 0.01460 0.01460 0.00000 34 4 H 1S 0.67509 0.33755 0.33755 0.00000 35 2S 0.04468 0.02234 0.02234 0.00000 36 3PX 0.03869 0.01935 0.01935 0.00000 37 3PY 0.00911 0.00455 0.00455 0.00000 38 3PZ 0.02919 0.01460 0.01460 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.759513 0.124134 0.349673 -0.030078 2 O 0.124134 7.759513 -0.030078 0.349673 3 H 0.349673 -0.030078 0.476332 0.000831 4 H -0.030078 0.349673 0.000831 0.476332 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.203242 0.000000 2 O -0.203242 0.000000 3 H 0.203242 0.000000 4 H 0.203242 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 2 O 0.000000 0.000000 Electronic spatial extent (au): = 65.3438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9960 Tot= 1.9960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2123 YY= -11.1309 ZZ= -11.2387 XY= 3.0305 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3150 YY= -0.6036 ZZ= -0.7114 XY= 3.0305 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000 XXY= 0.0000 XXZ= 1.5508 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0844 XYZ= 1.6948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7524 YYYY= -42.6419 ZZZZ= -9.2396 XXXY= 0.4232 XXXZ= 0.0000 YYYX= 1.1385 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6188 XXZZ= -2.6097 YYZZ= -9.0154 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1501 N-N= 3.690322761405D+01 E-N=-4.321984590299D+02 KE= 1.506556212269D+02 Symmetry A KE= 7.710630609229D+01 Symmetry B KE= 7.354931513461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.623676 29.204619 2 O -20.623383 29.207417 3 O -1.470555 2.599536 4 O -1.206386 2.909272 5 O -0.706040 1.963312 6 O -0.701292 2.062780 7 O -0.599825 2.275501 8 O -0.507737 2.510185 9 O -0.477125 2.595189 10 V 0.187202 0.803252 11 V 0.192269 1.270813 12 V 0.308477 2.678974 13 V 0.818891 2.292829 14 V 0.820698 2.377475 15 V 1.119594 3.475156 16 V 1.141753 3.394035 17 V 1.158639 2.716087 18 V 1.212935 3.222148 19 V 1.281123 3.117532 20 V 1.338265 3.550606 21 V 1.467424 2.159081 22 V 1.507212 2.107083 23 V 1.646094 2.284291 24 V 1.670346 2.839736 25 V 1.951812 3.845566 26 V 2.004801 3.608726 27 V 2.425318 4.331005 28 V 2.428067 4.416658 29 V 2.750379 4.029908 30 V 2.773113 4.216598 31 V 2.879512 4.054783 32 V 3.239723 4.413212 33 V 3.292724 4.484060 34 V 3.450239 4.738898 35 V 3.539183 4.833291 36 V 3.893558 5.343549 37 V 3.942459 5.562083 38 V 4.236363 5.770219 Total kinetic energy from orbitals= 1.506556212269D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:56:42 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\H2O2\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0 .9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\ \Version=ES64L-G09RevD.01\State=1-A\HF=-150.7842106\MP2=-151.1704097\M P3=-151.1784552\PUHF=-150.7842106\PMP2-0=-151.1704097\MP4SDQ=-151.1842 1\CCSD=-151.1845969\CCSD(T)=-151.1937109\RMSD=1.545e-09\PG=C02 [X(H2O2 )]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:56:42 2019.