Entering Gaussian System, Link 0=g09 Input=NH.inp Output=NH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193027.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:17:48 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 N H 1 RNH Variables: RNH 1.04473 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 14 1 AtmWgt= 14.0030740 1.0078250 NucSpn= 2 1 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 2.7928460 AtZNuc= 7.0000000 1.0000000 Leave Link 101 at Wed Mar 27 04:17:48 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.044733 --------------------------------------------------------------------- Stoichiometry HN(3) Framework group C*V[C*(HN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130592 2 1 0 0.000000 0.000000 -0.914141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 Leave Link 202 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 34 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.246782359255 0.1093000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.727476514787 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.727476514787 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.727476514787 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.727476514787 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.727476514787 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.727476514787 0.1057000000D+01 0.1000000000D+01 There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 3.5456343097 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 7.94D-03 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -54.8582157502794 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Wed Mar 27 04:17:49 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=2475875. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.9578982954832 DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.9578982954832 IErMin= 1 ErrMin= 3.53D-02 ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-02 BMatP= 6.86D-02 IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.279 Goal= None Shift= 0.000 GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.15D-03 MaxDP=4.59D-02 OVMax= 3.48D-02 Cycle 2 Pass 1 IDiag 1: E= -54.9648537692477 Delta-E= -0.006955473764 Rises=F Damp=T DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.9648537692477 IErMin= 2 ErrMin= 1.90D-02 ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 6.86D-02 IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 Coeff-Com: -0.103D+01 0.203D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.838D+00 0.184D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.49D-02 DE=-6.96D-03 OVMax= 8.65D-03 Cycle 3 Pass 1 IDiag 1: E= -54.9728770672177 Delta-E= -0.008023297970 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -54.9728770672177 IErMin= 3 ErrMin= 3.41D-03 ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-04 BMatP= 1.83D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.387D+00 0.715D+00 0.671D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.373D+00 0.691D+00 0.682D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=9.07D-03 DE=-8.02D-03 OVMax= 1.00D-02 Cycle 4 Pass 1 IDiag 1: E= -54.9732115388106 Delta-E= -0.000334471593 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.9732115388106 IErMin= 4 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.69D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.123D+00 0.228D+00-0.138D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D+00 0.225D+00-0.137D+00 0.103D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.28D-03 DE=-3.34D-04 OVMax= 3.16D-03 Cycle 5 Pass 1 IDiag 1: E= -54.9732637460037 Delta-E= -0.000052207193 Rises=F Damp=F DIIS: error= 5.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.9732637460037 IErMin= 5 ErrMin= 5.82D-04 ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 4.99D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03 Coeff-Com: 0.671D-01-0.122D+00-0.265D+00 0.461D-01 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.667D-01-0.122D+00-0.264D+00 0.458D-01 0.127D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.92D-03 DE=-5.22D-05 OVMax= 3.51D-03 Cycle 6 Pass 1 IDiag 1: E= -54.9732784097963 Delta-E= -0.000014663793 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.9732784097963 IErMin= 6 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.922D-02-0.183D-01 0.928D-01-0.119D-01-0.212D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.920D-02-0.182D-01 0.926D-01-0.118D-01-0.211D+00 0.114D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=6.37D-04 DE=-1.47D-05 OVMax= 5.70D-04 Cycle 7 Pass 1 IDiag 1: E= -54.9732793626288 Delta-E= -0.000000952832 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.9732793626288 IErMin= 7 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01 Coeff-Com: 0.108D+01 Coeff: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01 Coeff: 0.108D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=7.20D-05 DE=-9.53D-07 OVMax= 7.20D-05 Cycle 8 Pass 1 IDiag 1: E= -54.9732793852230 Delta-E= -0.000000022594 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -54.9732793852230 IErMin= 8 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01 Coeff-Com: -0.206D+00 0.126D+01 Coeff: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01 Coeff: -0.206D+00 0.126D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.95D-05 DE=-2.26D-08 OVMax= 4.00D-05 Cycle 9 Pass 1 IDiag 1: E= -54.9732793878417 Delta-E= -0.000000002619 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -54.9732793878417 IErMin= 9 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01 Coeff-Com: -0.522D-03-0.156D+00 0.114D+01 Coeff: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01 Coeff: -0.522D-03-0.156D+00 0.114D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.92D-06 DE=-2.62D-09 OVMax= 2.86D-06 Cycle 10 Pass 1 IDiag 1: E= -54.9732793878629 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -54.9732793878629 IErMin=10 ErrMin= 9.93D-08 ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02 Coeff-Com: 0.912D-03 0.250D-01-0.218D+00 0.119D+01 Coeff: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02 Coeff: 0.912D-03 0.250D-01-0.218D+00 0.119D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=3.38D-07 DE=-2.12D-11 OVMax= 3.39D-07 Cycle 11 Pass 1 IDiag 1: E= -54.9732793878632 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.83D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -54.9732793878632 IErMin=11 ErrMin= 2.83D-09 ErrMax= 2.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-16 BMatP= 2.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03 Coeff-Com: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01 Coeff: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03 Coeff: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.20D-10 MaxDP=1.28D-08 DE=-3.06D-13 OVMax= 1.35D-08 SCF Done: E(ROHF) = -54.9732793879 A.U. after 11 cycles NFock= 11 Conv=0.72D-09 -V/T= 2.0007 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.493343377737D+01 PE=-1.365184172947D+02 EE= 2.306606981978D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.70D-04 Largest core mixing into a valence orbital is 2.21D-05 Largest valence mixing into a core orbital is 2.27D-04 Largest core mixing into a valence orbital is 6.16D-05 Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 2 NVA= 39 NVB= 41 Singles contribution to E2= -0.4641144630D-02 Leave Link 801 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33299554 LASXX= 37527 LTotXX= 37527 LenRXX= 37527 LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 NonZer= 237360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 977723 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 2 LenV= 33299554 LASXX= 19919 LTotXX= 19919 LenRXX= 109650 LTotAB= 18113 MaxLAS= 109650 LenRXY= 18113 NonZer= 118680 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 848659 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.7699582630D-02 E2= -0.2907478951D-01 alpha-beta T2 = 0.2871763675D-01 E2= -0.1077550372D+00 beta-beta T2 = 0.1009386472D-02 E2= -0.3549583124D-02 ANorm= 0.1019739413D+01 E2 = -0.1450205545D+00 EUMP2 = -0.55118299942358D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.54973279388D+02 E(PMP2)= -0.55118299942D+02 Leave Link 804 at Wed Mar 27 04:17:51 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=2435395. 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= 990 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19419118D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7351998D-02 conv= 1.00D-05. RLE energy= -0.1423164971 E3= -0.16693325D-01 EROMP3= -0.55134993268D+02 E4(SDQ)= -0.14392433D-02 ROMP4(SDQ)= -0.55136432511D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14226175 E(Corr)= -55.115541140 NORM(A)= 0.10188144D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1060962D-01 conv= 1.00D-05. RLE energy= -0.1448754178 DE(Corr)= -0.15861213 E(CORR)= -55.131891522 Delta=-1.64D-02 NORM(A)= 0.10196332D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 9.8013949D-02 conv= 1.00D-05. RLE energy= -0.1533922332 DE(Corr)= -0.15914186 E(CORR)= -55.132421244 Delta=-5.30D-04 NORM(A)= 0.10227930D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.4159298D-02 conv= 1.00D-05. RLE energy= -0.1664011235 DE(Corr)= -0.16104042 E(CORR)= -55.134319805 Delta=-1.90D-03 NORM(A)= 0.10287642D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.6361365D-02 conv= 1.00D-05. RLE energy= -0.1639169875 DE(Corr)= -0.16403371 E(CORR)= -55.137313098 Delta=-2.99D-03 NORM(A)= 0.10275972D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.1117246D-03 conv= 1.00D-05. RLE energy= -0.1633842927 DE(Corr)= -0.16349453 E(CORR)= -55.136773923 Delta= 5.39D-04 NORM(A)= 0.10273548D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.6628051D-04 conv= 1.00D-05. RLE energy= -0.1633867123 DE(Corr)= -0.16338210 E(CORR)= -55.136661490 Delta= 1.12D-04 NORM(A)= 0.10273575D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.8248246D-04 conv= 1.00D-05. RLE energy= -0.1633813344 DE(Corr)= -0.16338272 E(CORR)= -55.136662105 Delta=-6.14D-07 NORM(A)= 0.10273540D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.3983719D-05 conv= 1.00D-05. RLE energy= -0.1633813043 DE(Corr)= -0.16338138 E(CORR)= -55.136660773 Delta= 1.33D-06 NORM(A)= 0.10273539D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.8146867D-05 conv= 1.00D-05. RLE energy= -0.1633813993 DE(Corr)= -0.16338141 E(CORR)= -55.136660796 Delta=-2.29D-08 NORM(A)= 0.10273542D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1055115D-05 conv= 1.00D-05. RLE energy= -0.1633816870 DE(Corr)= -0.16338154 E(CORR)= -55.136660925 Delta=-1.29D-07 NORM(A)= 0.10273546D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2605091D-06 conv= 1.00D-05. RLE energy= -0.1633817055 DE(Corr)= -0.16338169 E(CORR)= -55.136661083 Delta=-1.58D-07 NORM(A)= 0.10273546D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.8320468D-07 conv= 1.00D-05. RLE energy= -0.1633817160 DE(Corr)= -0.16338171 E(CORR)= -55.136661098 Delta=-1.55D-08 NORM(A)= 0.10273546D+01 CI/CC converged in 13 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 5.83D-07 Conv= 1.00D-05 Largest amplitude= 4.41D-02 Time for triples= 14.01 seconds. T4(CCSD)= -0.39206070D-02 T5(CCSD)= 0.57481723D-05 CCSD(T)= -0.55140575957D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:19:20 2019, MaxMem= 33554432 cpu: 16.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506 Alpha virt. eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686 Alpha virt. eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859 Alpha virt. eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895 Alpha virt. eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280 Alpha virt. eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054 Alpha virt. eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860 Alpha virt. eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190 Alpha virt. eigenvalues -- 5.84803 5.84803 5.90708 9.38204 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506 1 1 N 1S 0.97820 -0.19406 -0.08316 0.00000 0.00000 2 2S -0.00925 0.48659 0.22716 0.00000 0.00000 3 3S 0.04166 0.12873 0.06527 0.00000 0.00000 4 4S 0.00126 0.27889 0.32674 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.35796 6 5PY 0.00000 0.00000 0.00000 0.35796 0.00000 7 5PZ -0.00209 -0.06411 0.26955 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.48202 9 6PY 0.00000 0.00000 0.00000 0.48202 0.00000 10 6PZ 0.00203 -0.08588 0.32888 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.35210 12 7PY 0.00000 0.00000 0.00000 0.35210 0.00000 13 7PZ 0.00021 -0.02101 0.21860 0.00000 0.00000 14 8D 0 0.00023 0.00819 -0.01254 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00586 16 8D-1 0.00000 0.00000 0.00000 -0.00586 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00073 0.01378 -0.02144 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02202 21 9D-1 0.00000 0.00000 0.00000 -0.02202 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00011 -0.00257 0.00068 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00280 26 10F-1 0.00000 0.00000 0.00000 -0.00280 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00047 0.12170 -0.14378 0.00000 0.00000 32 2S 0.00228 0.14573 -0.27256 0.00000 0.00000 33 3S -0.00043 0.01976 -0.08932 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00787 35 4PY 0.00000 0.00000 0.00000 0.00787 0.00000 36 4PZ 0.00023 0.01492 -0.01268 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.02132 38 5PY 0.00000 0.00000 0.00000 0.02132 0.00000 39 5PZ 0.00116 0.01745 -0.02555 0.00000 0.00000 40 6D 0 -0.00012 0.00398 -0.00616 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00332 42 6D-1 0.00000 0.00000 0.00000 0.00332 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686 1 1 N 1S 0.05735 0.02654 0.00000 0.00000 -0.02118 2 2S -0.11719 -0.12091 0.00000 0.00000 -0.20381 3 3S -0.03416 0.00493 0.00000 0.00000 0.00640 4 4S -1.45905 -1.26411 0.00000 0.00000 -1.86051 5 5PX 0.00000 0.00000 0.00000 -0.22506 0.00000 6 5PY 0.00000 0.00000 -0.22506 0.00000 0.00000 7 5PZ 0.10573 0.05568 0.00000 0.00000 -0.28993 8 6PX 0.00000 0.00000 0.00000 -0.80597 0.00000 9 6PY 0.00000 0.00000 -0.80597 0.00000 0.00000 10 6PZ 0.25158 0.26004 0.00000 0.00000 -0.29739 11 7PX 0.00000 0.00000 0.00000 1.27448 0.00000 12 7PY 0.00000 0.00000 1.27448 0.00000 0.00000 13 7PZ 0.79477 1.53791 0.00000 0.00000 1.98177 14 8D 0 0.00318 0.02950 0.00000 0.00000 0.02000 15 8D+1 0.00000 0.00000 0.00000 0.01134 0.00000 16 8D-1 0.00000 0.00000 0.01134 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.10898 -0.17870 0.00000 0.00000 -0.38974 20 9D+1 0.00000 0.00000 0.00000 -0.04094 0.00000 21 9D-1 0.00000 0.00000 -0.04094 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00898 0.03428 0.00000 0.00000 0.03262 25 10F+1 0.00000 0.00000 0.00000 0.00930 0.00000 26 10F-1 0.00000 0.00000 0.00930 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.02307 0.10004 0.00000 0.00000 -0.07018 32 2S 0.32233 2.37669 0.00000 0.00000 1.11879 33 3S 1.96363 -0.31047 0.00000 0.00000 1.36306 34 4PX 0.00000 0.00000 0.00000 0.00374 0.00000 35 4PY 0.00000 0.00000 0.00374 0.00000 0.00000 36 4PZ -0.01806 0.05333 0.00000 0.00000 0.00336 37 5PX 0.00000 0.00000 0.00000 -0.09854 0.00000 38 5PY 0.00000 0.00000 -0.09854 0.00000 0.00000 39 5PZ 0.27243 0.20245 0.00000 0.00000 1.01763 40 6D 0 0.02255 0.04319 0.00000 0.00000 0.05720 41 6D+1 0.00000 0.00000 0.00000 -0.01583 0.00000 42 6D-1 0.00000 0.00000 -0.01583 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859 1 1 N 1S 0.07469 0.00000 0.00000 0.00000 0.00000 2 2S -0.92820 0.00000 0.00000 0.00000 0.00000 3 3S -0.25629 0.00000 0.00000 0.00000 0.00000 4 4S 4.46163 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.04127 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.04127 0.00000 0.00000 7 5PZ 0.04703 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -0.13683 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.13683 0.00000 0.00000 10 6PZ -0.99195 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.46340 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.46340 0.00000 0.00000 13 7PZ -1.41256 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.01362 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.01840 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.01840 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.02193 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02193 19 9D 0 0.53273 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 -0.11697 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.11697 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 1.00657 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.00657 24 10F 0 -0.08225 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 -0.01985 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.01985 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.01033 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01033 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.07879 0.00000 0.00000 0.00000 0.00000 32 2S -2.35635 0.00000 0.00000 0.00000 0.00000 33 3S -1.64606 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 -0.09153 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 -0.09153 0.00000 0.00000 36 4PZ -0.07551 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 1.13903 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 1.13903 0.00000 0.00000 39 5PZ -1.46444 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.18333 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.01846 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.01846 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.02044 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02044 16 17 18 19 20 V V V V V Eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895 1 1 N 1S 0.00176 0.00000 0.00000 -0.00459 -0.03443 2 2S -0.66489 0.00000 0.00000 -0.94256 -0.58174 3 3S -0.20766 0.00000 0.00000 -0.22035 -0.14174 4 4S -0.23445 0.00000 0.00000 -4.18357 -0.90836 5 5PX 0.00000 0.00000 -0.00811 0.00000 0.00000 6 5PY 0.00000 -0.00811 0.00000 0.00000 0.00000 7 5PZ 0.14958 0.00000 0.00000 0.21997 -0.25357 8 6PX 0.00000 0.00000 -0.11700 0.00000 0.00000 9 6PY 0.00000 -0.11700 0.00000 0.00000 0.00000 10 6PZ 0.60010 0.00000 0.00000 1.69779 0.91709 11 7PX 0.00000 0.00000 -0.47971 0.00000 0.00000 12 7PY 0.00000 -0.47971 0.00000 0.00000 0.00000 13 7PZ -0.26976 0.00000 0.00000 2.42551 0.51861 14 8D 0 0.00278 0.00000 0.00000 -0.00127 -0.08204 15 8D+1 0.00000 0.00000 -0.02680 0.00000 0.00000 16 8D-1 0.00000 -0.02680 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.66442 0.00000 0.00000 -1.87627 0.01216 20 9D+1 0.00000 0.00000 1.33798 0.00000 0.00000 21 9D-1 0.00000 1.33798 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.05473 0.00000 0.00000 0.10030 0.26332 25 10F+1 0.00000 0.00000 -0.03862 0.00000 0.00000 26 10F-1 0.00000 -0.03862 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.18058 0.00000 0.00000 -0.09930 -1.40316 32 2S -0.15947 0.00000 0.00000 5.36269 2.96820 33 3S 0.54067 0.00000 0.00000 0.99551 -0.35132 34 4PX 0.00000 0.00000 -0.06113 0.00000 0.00000 35 4PY 0.00000 -0.06113 0.00000 0.00000 0.00000 36 4PZ -0.18065 0.00000 0.00000 0.01633 0.15999 37 5PX 0.00000 0.00000 1.15393 0.00000 0.00000 38 5PY 0.00000 1.15393 0.00000 0.00000 0.00000 39 5PZ 1.37904 0.00000 0.00000 2.85991 0.91167 40 6D 0 -0.01791 0.00000 0.00000 0.15729 0.10919 41 6D+1 0.00000 0.00000 0.07921 0.00000 0.00000 42 6D-1 0.00000 0.07921 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -1.20128 0.00000 0.00000 0.00000 6 5PY -1.20128 0.00000 0.00000 0.00000 0.34936 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 1.32210 0.00000 0.00000 0.00000 9 6PY 1.32210 0.00000 0.00000 0.00000 -0.55293 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.51125 0.00000 0.00000 0.00000 12 7PY -0.51125 0.00000 0.00000 0.00000 0.30219 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.04950 0.00000 0.00000 0.00000 16 8D-1 -0.04950 0.00000 0.00000 0.00000 -0.22746 17 8D+2 0.00000 0.00000 0.00044 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00044 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.08112 0.00000 0.00000 0.00000 21 9D-1 0.08112 0.00000 0.00000 0.00000 0.27580 22 9D+2 0.00000 0.00000 -0.21355 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.21355 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.01511 0.00000 0.00000 0.00000 26 10F-1 0.01511 0.00000 0.00000 0.00000 0.41228 27 10F+2 0.00000 0.00000 -0.32958 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.32958 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.22386 0.00000 0.00000 0.00000 35 4PY 0.22386 0.00000 0.00000 0.00000 0.82566 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 -0.13581 0.00000 0.00000 0.00000 38 5PY -0.13581 0.00000 0.00000 0.00000 -0.42026 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.16773 0.00000 0.00000 0.00000 42 6D-1 0.16773 0.00000 0.00000 0.00000 0.32325 43 6D+2 0.00000 0.00000 0.88354 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.88354 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054 1 1 N 1S 0.00000 0.11952 0.14135 0.00000 0.00000 2 2S 0.00000 -0.36718 0.17987 0.00000 0.00000 3 3S 0.00000 -0.51720 -0.17968 0.00000 0.00000 4 4S 0.00000 -2.27719 -0.62138 0.00000 0.00000 5 5PX 0.34936 0.00000 0.00000 0.00000 0.09351 6 5PY 0.00000 0.00000 0.00000 0.09351 0.00000 7 5PZ 0.00000 -1.12026 -0.45657 0.00000 0.00000 8 6PX -0.55293 0.00000 0.00000 0.00000 -0.48498 9 6PY 0.00000 0.00000 0.00000 -0.48498 0.00000 10 6PZ 0.00000 2.49805 0.90908 0.00000 0.00000 11 7PX 0.30219 0.00000 0.00000 0.00000 -0.22968 12 7PY 0.00000 0.00000 0.00000 -0.22968 0.00000 13 7PZ 0.00000 0.50267 0.18700 0.00000 0.00000 14 8D 0 0.00000 -0.18949 0.37068 0.00000 0.00000 15 8D+1 -0.22746 0.00000 0.00000 0.00000 -0.16468 16 8D-1 0.00000 0.00000 0.00000 -0.16468 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.60372 -0.69381 0.00000 0.00000 20 9D+1 0.27580 0.00000 0.00000 0.00000 0.65917 21 9D-1 0.00000 0.00000 0.00000 0.65917 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.05423 -0.35988 0.00000 0.00000 25 10F+1 0.41228 0.00000 0.00000 0.00000 0.02843 26 10F-1 0.00000 0.00000 0.00000 0.02843 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.17586 -0.04942 0.00000 0.00000 32 2S 0.00000 2.52993 1.12498 0.00000 0.00000 33 3S 0.00000 0.61665 -0.17200 0.00000 0.00000 34 4PX 0.82566 0.00000 0.00000 0.00000 -0.81714 35 4PY 0.00000 0.00000 0.00000 -0.81714 0.00000 36 4PZ 0.00000 -0.36869 0.92262 0.00000 0.00000 37 5PX -0.42026 0.00000 0.00000 0.00000 1.07065 38 5PY 0.00000 0.00000 0.00000 1.07065 0.00000 39 5PZ 0.00000 2.02934 -0.21147 0.00000 0.00000 40 6D 0 0.00000 0.43400 -0.26998 0.00000 0.00000 41 6D+1 0.32325 0.00000 0.00000 0.00000 0.96415 42 6D-1 0.00000 0.00000 0.00000 0.96415 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860 1 1 N 1S 0.00000 0.00000 0.20284 0.00000 0.00000 2 2S 0.00000 0.00000 -0.55896 0.00000 0.00000 3 3S 0.00000 0.00000 -0.74938 0.00000 0.00000 4 4S 0.00000 0.00000 -2.36535 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.09143 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 1.72832 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 1.06835 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.40192 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.25006 18 8D-2 0.00000 0.00000 0.00000 -0.25006 0.00000 19 9D 0 0.00000 0.00000 -1.22748 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00890 23 9D-2 0.00000 0.00000 0.00000 0.00890 0.00000 24 10F 0 0.00000 0.00000 0.56540 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.95529 28 10F-2 0.00000 0.00000 0.00000 0.95529 0.00000 29 10F+3 1.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 1.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.24609 0.00000 0.00000 32 2S 0.00000 0.00000 3.15285 0.00000 0.00000 33 3S 0.00000 0.00000 0.51994 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.48717 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 1.70786 0.00000 0.00000 40 6D 0 0.00000 0.00000 1.11951 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.55910 44 6D-2 0.00000 0.00000 0.00000 0.55910 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.54545 2 2S 0.00000 0.00000 0.00000 0.00000 1.53457 3 3S 0.00000 0.00000 0.00000 0.00000 -0.84611 4 4S 0.00000 0.00000 0.00000 0.00000 0.20614 5 5PX 0.00000 0.00000 0.00000 -0.04909 0.00000 6 5PY 0.00000 0.00000 -0.04909 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.19265 8 6PX 0.00000 0.00000 0.00000 0.13493 0.00000 9 6PY 0.00000 0.00000 0.13493 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03923 11 7PX 0.00000 0.00000 0.00000 0.15255 0.00000 12 7PY 0.00000 0.00000 0.15255 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40650 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.51058 15 8D+1 0.00000 0.00000 0.00000 1.10057 0.00000 16 8D-1 0.00000 0.00000 1.10057 0.00000 0.00000 17 8D+2 0.00000 1.14501 0.00000 0.00000 0.00000 18 8D-2 1.14501 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00518 20 9D+1 0.00000 0.00000 0.00000 -0.84315 0.00000 21 9D-1 0.00000 0.00000 -0.84315 0.00000 0.00000 22 9D+2 0.00000 -0.61354 0.00000 0.00000 0.00000 23 9D-2 -0.61354 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.80879 25 10F+1 0.00000 0.00000 0.00000 0.49773 0.00000 26 10F-1 0.00000 0.00000 0.49773 0.00000 0.00000 27 10F+2 0.00000 0.22081 0.00000 0.00000 0.00000 28 10F-2 0.22081 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.91075 32 2S 0.00000 0.00000 0.00000 0.00000 -1.41954 33 3S 0.00000 0.00000 0.00000 0.00000 -0.11600 34 4PX 0.00000 0.00000 0.00000 -0.12534 0.00000 35 4PY 0.00000 0.00000 -0.12534 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.93786 37 5PX 0.00000 0.00000 0.00000 -0.39260 0.00000 38 5PY 0.00000 0.00000 -0.39260 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 -1.29145 40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.31115 41 6D+1 0.00000 0.00000 0.00000 -0.06819 0.00000 42 6D-1 0.00000 0.00000 -0.06819 0.00000 0.00000 43 6D+2 0.00000 0.17122 0.00000 0.00000 0.00000 44 6D-2 0.17122 0.00000 0.00000 0.00000 0.00000 41 42 43 44 V V V V Eigenvalues -- 5.84803 5.84803 5.90708 9.38204 1 1 N 1S 0.00000 0.00000 -0.22907 -1.36414 2 2S 0.00000 0.00000 0.03921 -5.23492 3 3S 0.00000 0.00000 0.77958 2.30236 4 4S 0.00000 0.00000 -0.23219 -2.07182 5 5PX 0.00000 0.23955 0.00000 0.00000 6 5PY 0.23955 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.47848 -0.52490 8 6PX 0.00000 -0.77750 0.00000 0.00000 9 6PY -0.77750 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.02814 3.99291 11 7PX 0.00000 -0.06923 0.00000 0.00000 12 7PY -0.06923 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.32706 1.39577 14 8D 0 0.00000 0.00000 0.98471 -0.57207 15 8D+1 0.00000 0.39232 0.00000 0.00000 16 8D-1 0.39232 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.82976 -1.71485 20 9D+1 0.00000 0.66112 0.00000 0.00000 21 9D-1 0.66112 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.50253 0.74784 25 10F+1 0.00000 -1.14250 0.00000 0.00000 26 10F-1 -1.14250 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.62121 0.51600 32 2S 0.00000 0.00000 -0.25010 5.93822 33 3S 0.00000 0.00000 0.08462 0.14880 34 4PX 0.00000 0.62370 0.00000 0.00000 35 4PY 0.62370 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.10631 1.33700 37 5PX 0.00000 0.54033 0.00000 0.00000 38 5PY 0.54033 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.46940 3.12510 40 6D 0 0.00000 0.00000 -0.85447 1.21403 41 6D+1 0.00000 1.14469 0.00000 0.00000 42 6D-1 1.14469 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.00146 2 2S -0.12237 0.28846 3 3S 0.01034 0.07708 0.02257 4 4S -0.08007 0.20991 0.05728 0.18454 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01202 0.03005 0.00925 0.07019 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.17254 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.12603 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000 14 8D 0 -0.00032 0.00113 0.00024 -0.00181 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00161 0.00184 0.00034 -0.00316 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00788 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00055 -0.00110 -0.00028 -0.00050 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00100 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000 32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000 33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00282 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00763 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000 40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00119 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.12813 7 5PZ 0.00000 0.07677 8 6PX 0.00000 0.00000 0.23234 9 6PY 0.17254 0.00000 0.00000 0.23234 10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554 11 7PX 0.00000 0.00000 0.16972 0.00000 0.00000 12 7PY 0.12603 0.00000 0.00000 0.16972 0.00000 13 7PZ 0.00000 0.06027 0.00000 0.00000 0.07370 14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483 15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000 16 8D-1 -0.00210 0.00000 0.00000 -0.00282 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00666 0.00000 0.00000 -0.00823 20 9D+1 0.00000 0.00000 -0.01061 0.00000 0.00000 21 9D-1 -0.00788 0.00000 0.00000 -0.01061 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00035 0.00000 0.00000 0.00044 25 10F+1 0.00000 0.00000 -0.00135 0.00000 0.00000 26 10F-1 -0.00100 0.00000 0.00000 -0.00135 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774 32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215 33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107 34 4PX 0.00000 0.00000 0.00379 0.00000 0.00000 35 4PY 0.00282 0.00000 0.00000 0.00379 0.00000 36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545 37 5PX 0.00000 0.00000 0.01028 0.00000 0.00000 38 5PY 0.00763 0.00000 0.00000 0.01028 0.00000 39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990 40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237 41 6D+1 0.00000 0.00000 0.00160 0.00000 0.00000 42 6D-1 0.00119 0.00000 0.00000 0.00160 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.12397 12 7PY 0.00000 0.12397 13 7PZ 0.00000 0.00000 0.04823 14 8D 0 0.00000 0.00000 -0.00291 0.00022 15 8D+1 -0.00206 0.00000 0.00000 0.00000 0.00003 16 8D-1 0.00000 -0.00206 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00498 0.00038 0.00000 20 9D+1 -0.00775 0.00000 0.00000 0.00000 0.00013 21 9D-1 0.00000 -0.00775 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00020 -0.00003 0.00000 25 10F+1 -0.00098 0.00000 0.00000 0.00000 0.00002 26 10F-1 0.00000 -0.00098 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000 32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000 33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000 34 4PX 0.00277 0.00000 0.00000 0.00000 -0.00005 35 4PY 0.00000 0.00277 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000 37 5PX 0.00751 0.00000 0.00000 0.00000 -0.00012 38 5PY 0.00000 0.00751 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000 40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000 41 6D+1 0.00117 0.00000 0.00000 0.00000 -0.00002 42 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00003 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00065 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048 21 9D-1 0.00013 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006 26 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000 32 2S 0.00000 0.00000 0.00000 0.00785 0.00000 33 3S 0.00000 0.00000 0.00000 0.00219 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017 35 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00047 38 5PY -0.00012 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00048 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 26 10F-1 0.00006 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000 33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 35 4PY -0.00017 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00006 38 5PY -0.00047 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 42 6D-1 -0.00007 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00006 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.03548 32 2S 0.05692 0.09553 33 3S 0.01525 0.02722 0.00837 34 4PX 0.00000 0.00000 0.00000 0.00006 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00017 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00017 39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000 40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00038 37 5PX 0.00000 0.00045 38 5PY 0.00000 0.00000 0.00045 39 5PZ 0.00058 0.00000 0.00000 0.00096 40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005 41 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00001 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.00146 2 2S -0.12237 0.28846 3 3S 0.01034 0.07708 0.02257 4 4S -0.08007 0.20991 0.05728 0.18454 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01202 0.03005 0.00925 0.07019 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000 14 8D 0 -0.00032 0.00113 0.00024 -0.00181 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00161 0.00184 0.00034 -0.00316 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00055 -0.00110 -0.00028 -0.00050 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000 32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000 33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000 40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.07677 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.06027 0.00000 0.00000 0.07370 14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00666 0.00000 0.00000 -0.00823 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00035 0.00000 0.00000 0.00044 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774 32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215 33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990 40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.04823 14 8D 0 0.00000 0.00000 -0.00291 0.00022 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00498 0.00038 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00020 -0.00003 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000 32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000 33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000 40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00065 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000 32 2S 0.00000 0.00000 0.00000 0.00785 0.00000 33 3S 0.00000 0.00000 0.00000 0.00219 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000 33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.03548 32 2S 0.05692 0.09553 33 3S 0.01525 0.02722 0.00837 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000 40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00038 37 5PX 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 39 5PZ 0.00058 0.00000 0.00000 0.00096 40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00000 42 6D-1 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.00291 2 2S -0.02511 0.57691 3 3S 0.01084 0.11691 0.04513 4 4S -0.02360 0.34920 0.06048 0.36908 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10516 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02738 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00020 0.01140 0.00102 -0.00739 0.00000 32 2S -0.00045 0.00814 0.00055 -0.05777 0.00000 33 3S 0.00042 -0.01011 -0.00172 -0.03469 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00007 0.00219 0.00036 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00102 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00004 0.00311 0.00057 -0.00300 0.00000 40 6D 0 -0.00007 0.00024 0.00006 -0.00012 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00019 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.12813 7 5PZ 0.00000 0.15354 8 6PX 0.00000 0.00000 0.23234 9 6PY 0.10516 0.00000 0.00000 0.23234 10 6PZ 0.00000 0.11476 0.00000 0.00000 0.23108 11 7PX 0.00000 0.00000 0.11326 0.00000 0.00000 12 7PY 0.02738 0.00000 0.00000 0.11326 0.00000 13 7PZ 0.00000 0.02618 0.00000 0.00000 0.09836 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00937 0.00000 0.00000 0.04497 32 2S 0.00000 0.02540 0.00000 0.00000 0.09475 33 3S 0.00000 0.00272 0.00000 0.00000 0.01260 34 4PX 0.00000 0.00000 0.00062 0.00000 0.00000 35 4PY 0.00011 0.00000 0.00000 0.00062 0.00000 36 4PZ 0.00000 0.00182 0.00000 0.00000 0.00374 37 5PX 0.00000 0.00000 0.00405 0.00000 0.00000 38 5PY 0.00102 0.00000 0.00000 0.00405 0.00000 39 5PZ 0.00000 0.00320 0.00000 0.00000 0.00609 40 6D 0 0.00000 0.00114 0.00000 0.00000 0.00068 41 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000 42 6D-1 0.00019 0.00000 0.00000 0.00048 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.12397 12 7PY 0.00000 0.12397 13 7PZ 0.00000 0.00000 0.09645 14 8D 0 0.00000 0.00000 0.00000 0.00045 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00040 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.02770 0.00088 0.00000 32 2S 0.00000 0.00000 0.08033 0.00082 0.00000 33 3S 0.00000 0.00000 0.01807 0.00003 0.00000 34 4PX 0.00047 0.00000 0.00000 0.00000 0.00001 35 4PY 0.00000 0.00047 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00021 0.00015 0.00000 37 5PX 0.00386 0.00000 0.00000 0.00000 0.00002 38 5PY 0.00000 0.00386 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00042 0.00004 0.00000 40 6D 0 0.00000 0.00000 -0.00018 0.00004 0.00000 41 6D+1 0.00015 0.00000 0.00000 0.00000 0.00001 42 6D-1 0.00000 0.00015 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00003 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00130 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048 21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00459 0.00000 32 2S 0.00000 0.00000 0.00000 0.00513 0.00000 33 3S 0.00000 0.00000 0.00000 0.00029 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00015 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00025 38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00048 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00023 0.00000 32 2S 0.00000 0.00000 0.00000 0.00007 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 35 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001 38 5PY 0.00025 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.07097 32 2S 0.08041 0.19106 33 3S 0.01139 0.04295 0.01674 34 4PX 0.00000 0.00000 0.00000 0.00006 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00010 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00010 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00077 37 5PX 0.00000 0.00045 38 5PY 0.00000 0.00000 0.00045 39 5PZ 0.00072 0.00000 0.00000 0.00192 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00001 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96463 0.98232 0.98232 0.00000 2 2S 1.03288 0.51644 0.51644 0.00000 3 3S 0.23422 0.11711 0.11711 0.00000 4 4S 0.65219 0.32610 0.32610 0.00000 5 5PX 0.26198 0.26198 0.00000 0.26198 6 5PY 0.26198 0.26198 0.00000 0.26198 7 5PZ 0.33813 0.16907 0.16907 0.00000 8 6PX 0.45591 0.45591 0.00000 0.45591 9 6PY 0.45591 0.45591 0.00000 0.45591 10 6PZ 0.60704 0.30352 0.30352 0.00000 11 7PX 0.26908 0.26908 0.00000 0.26908 12 7PY 0.26908 0.26908 0.00000 0.26908 13 7PZ 0.34670 0.17335 0.17335 0.00000 14 8D 0 0.00281 0.00141 0.00141 0.00000 15 8D+1 0.00013 0.00013 0.00000 0.00013 16 8D-1 0.00013 0.00013 0.00000 0.00013 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01167 0.00583 0.00583 0.00000 20 9D+1 0.00089 0.00089 0.00000 0.00089 21 9D-1 0.00089 0.00089 0.00000 0.00089 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00033 0.00016 0.00016 0.00000 25 10F+1 -0.00001 -0.00001 0.00000 -0.00001 26 10F-1 -0.00001 -0.00001 0.00000 -0.00001 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.25533 0.12767 0.12767 0.00000 32 2S 0.47141 0.23570 0.23570 0.00000 33 3S 0.05868 0.02934 0.02934 0.00000 34 4PX 0.00143 0.00143 0.00000 0.00143 35 4PY 0.00143 0.00143 0.00000 0.00143 36 4PZ 0.01005 0.00503 0.00503 0.00000 37 5PX 0.00974 0.00974 0.00000 0.00974 38 5PY 0.00974 0.00974 0.00000 0.00974 39 5PZ 0.01201 0.00601 0.00601 0.00000 40 6D 0 0.00189 0.00095 0.00095 0.00000 41 6D+1 0.00085 0.00085 0.00000 0.00085 42 6D-1 0.00085 0.00085 0.00000 0.00085 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.887112 0.279462 2 H 0.279462 0.553965 Atomic-Atomic Spin Densities. 1 2 1 N 1.953388 0.022572 2 H 0.022572 0.001467 Mulliken charges and spin densities: 1 2 1 N -0.166573 1.975960 2 H 0.166573 0.024040 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 2.000000 Electronic spatial extent (au): = 16.9204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6309 Tot= 1.6309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2120 YY= -6.2120 ZZ= -5.7473 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1549 YY= -0.1549 ZZ= 0.3098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2732 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3234 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2852 YYYY= -5.2852 ZZZZ= -8.4259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.7617 XXZZ= -2.5392 YYZZ= -2.5392 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.545634309682D+00 E-N=-1.365184173275D+02 KE= 5.493343377737D+01 Symmetry A1 KE= 5.132835069295D+01 Symmetry A2 KE=-9.274271450638D-52 Symmetry B1 KE= 1.802541542209D+00 Symmetry B2 KE= 1.802541542209D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.635283 22.141893 2 O -1.154198 1.937157 3 O -0.584889 1.585125 4 O -0.535058 1.802542 5 O -0.535058 1.802542 6 V 0.147042 0.513376 7 V 0.503693 0.937606 8 V 0.596168 1.381591 9 V 0.596168 1.381591 10 V 0.626865 1.610239 11 V 0.762740 1.776248 12 V 0.833107 1.122480 13 V 0.833107 1.122480 14 V 1.198588 1.622114 15 V 1.198588 1.622114 16 V 1.410636 2.125144 17 V 1.551636 1.895770 18 V 1.551636 1.895770 19 V 1.833411 2.792590 20 V 2.538954 3.856717 21 V 3.169525 7.010134 22 V 3.169525 7.010134 23 V 3.362811 3.756460 24 V 3.362811 3.756460 25 V 3.612804 4.545343 26 V 3.612804 4.545343 27 V 3.641340 7.131505 28 V 3.959637 5.264967 29 V 4.110545 4.603777 30 V 4.110545 4.603777 31 V 4.197080 4.918500 32 V 4.197080 4.918500 33 V 4.368468 6.337105 34 V 4.568602 5.287993 35 V 4.568602 5.287993 36 V 4.798428 6.609251 37 V 4.798428 6.609251 38 V 4.989908 6.615932 39 V 4.989908 6.615932 40 V 5.691901 9.218036 41 V 5.848033 6.713406 42 V 5.848033 6.713406 43 V 5.907084 8.288214 44 V 9.382040 21.034112 Total kinetic energy from orbitals= 5.853851686179D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.156869 1.156869 -2.313739 2 Atom -0.104886 -0.104886 0.209772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.3137 -89.236 -31.842 -29.766 0.0000 0.0000 1.0000 1 N(14) Bbb 1.1569 44.618 15.921 14.883 1.0000 0.0000 0.0000 Bcc 1.1569 44.618 15.921 14.883 0.0000 1.0000 0.0000 Baa -0.1049 -55.962 -19.969 -18.667 1.0000 0.0000 0.0000 2 H(1) Bbb -0.1049 -55.962 -19.969 -18.667 0.0000 1.0000 0.0000 Bcc 0.2098 111.925 39.937 37.334 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:19:20 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1N1(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ver sion=ES64L-G09RevD.01\State=3-SG\HF=-54.9732794\MP2=-55.1182999\MP3=-5 5.1349933\PUHF=-54.9732794\PMP2-0=-55.1182999\MP4SDQ=-55.1364325\CCSD= -55.1366611\CCSD(T)=-55.140576\RMSD=7.199e-10\PG=C*V [C*(H1N1)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:19:20 2019.