/compchem/src/test/resources/gau/como/CH2.g03
Unknown | 4004 lines | 3882 code | 122 blank | 0 comment | 0 complexity | a7ed3f6e3a4c56e0062bfbe0910d1eb9 MD5 | raw file
- Entering Gaussian System, Link 0=g03
- Input=./CH2.gau
- Output=./CH2.log
- Initial command:
- /opt//g03/l1.exe /scratch/Gau-7831.inp -scrdir=/scratch/
- Entering Link 1 = /opt//g03/l1.exe PID= 7848.
-
- Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
- All Rights Reserved.
-
- This is the Gaussian(R) 03 program. It is based on the
- 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 03, Revision E.01,
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
- M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
- K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
- V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
- G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
- R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
- H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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,
- P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
- V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
- O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
- J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
- J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
- I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
- C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
- B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
- Gaussian, Inc., Wallingford CT, 2004.
-
- ******************************************
- Gaussian 03: AM64L-G03RevE.01 11-Sep-2007
- 30-Mar-2009
- ******************************************
- %NProcShared=2
- Will use up to 2 processors via shared memory.
- ----------------------------------------------------------------------
- #p uB971/6-311+G(d,p) opt=(Tight, NewEstmFC, MaxCyc = 200) freq #GFInp
- ut Population=Regular #Integral(Grid=UltraFine) Guess=Mix NoSymmetry
- ----------------------------------------------------------------------
- 1/6=200,7=10,10=7,14=-1,18=20,26=3,38=1/1,3;
- 2/9=110,15=1,17=6,18=5,40=1/2;
- 3/5=4,6=6,7=111,11=2,16=1,24=10,25=1,30=1,74=-20,75=5/1,2,3;
- 4/7=2,9=2,13=1/1;
- 5/5=2,38=5/2;
- 6/28=1/1;
- 7/29=1,30=1/1,2,3,16;
- 1/6=200,10=7,14=-1,18=20/3(3);
- 2/9=110,15=1/2;
- 6/19=2,28=1/1;
- 99//99;
- 2/9=110,15=1/2;
- 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-20,75=5/1,2,3;
- 4/5=5,7=2,9=2,16=3/1;
- 5/5=2,38=5/2;
- 7/30=1/1,2,3,16;
- 1/6=200,14=-1,18=20/3(-5);
- 2/9=110,15=1/2;
- 6/19=2,28=1/1;
- 99/9=1/99;
- Leave Link 1 at Mon Mar 30 16:48:32 2009, MaxMem= 0 cpu: 0.3
- (Enter /opt//g03/l101.exe)
- ---------------------------
- #NewComb uB971/6-311+G(d,p)
- ---------------------------
- Symbolic Z-matrix:
- Charge = 0 Multiplicity = 1
- C 1.06109 0.02277 5.08657
- H 1.35074 0.88396 5.70035
- H 1.55918 -0.02633 4.11098
-
- Isotopes and Nuclear Properties:
- (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
- in nuclear magnetons)
- Atom 1 2 3
- IAtWgt= 12 1 1
- AtmWgt= 12.0000000 1.0078250 1.0078250
- NucSpn= 0 1 1
- AtZEff= 0.0000000 0.0000000 0.0000000
- NQMom= 0.0000000 0.0000000 0.0000000
- NMagM= 0.0000000 2.7928460 2.7928460
- Leave Link 101 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Initialization pass.
- ----------------------------
- ! Initial Parameters !
- ! (Angstroms and Degrees) !
- -------------------------- --------------------------
- ! Name Definition Value Derivative Info. !
- --------------------------------------------------------------------------------
- ! R1 R(1,2) 1.0965 estimate D2E/DX2 !
- ! R2 R(1,3) 1.0965 estimate D2E/DX2 !
- ! A1 A(2,1,3) 114.4076 estimate D2E/DX2 !
- --------------------------------------------------------------------------------
- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
- Number of steps in this run= 100 maximum allowed number of steps= 100.
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.061090 0.022770 5.086570
- 2 1 0 1.350740 0.883960 5.700350
- 3 1 0 1.559180 -0.026330 4.110980
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.096481 0.000000
- 3 H 1.096485 1.843413 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 830.2106271 295.1322558 217.7309146
- Leave Link 202 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- AO basis set in the form of general basis input:
- 1 0
- S 6 1.00 0.000000000000
- 0.4563240000D+04 0.1966650249D-02
- 0.6820240000D+03 0.1523060193D-01
- 0.1549730000D+03 0.7612690966D-01
- 0.4445530000D+02 0.2608010331D+00
- 0.1302900000D+02 0.6164620782D+00
- 0.1827730000D+01 0.2210060280D+00
- SP 3 1.00 0.000000000000
- 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01
- 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00
- 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00
- SP 1 1.00 0.000000000000
- 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.6260000000D+00 0.1000000000D+01
- ****
- 2 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 3 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 34 basis functions, 52 primitive gaussians, 35 cartesian basis functions
- 4 alpha electrons 4 beta electrons
- nuclear repulsion energy 6.0784207159 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/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= 34 RedAO= T NBF= 34
- NBsUse= 34 1.00D-06 NBFU= 34
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 250 NPtTot= 67328 NUsed= 69091 NTot= 69123
- NSgBfM= 35 35 35 35.
- Leave Link 302 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Mon Mar 30 16:48:32 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l401.exe)
- SCF N**3 symmetry information disabled.
- Harris functional with IExCor= 1614 diagonalized for initial guess.
- ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
- HarFok: IExCor=1614 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- Harris En= -37.9513611795653
- <S**2> of initial guess= 1.0000
- Leave Link 401 at Mon Mar 30 16:48:33 2009, MaxMem= 6291456 cpu: 0.6
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 69090 words used for storage of precomputed grid.
- Keep R1 and R2 integrals in memory in canonical form, NReq= 2169531.
- IEnd= 90859 IEndB= 90859 NGot= 6291456 MDV= 5820954
- LenX= 5820954
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Cycle 1 Pass 1 IDiag 1:
- E= -39.1069744975117
- DIIS: error= 8.93D-02 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -39.1069744975117 IErMin= 1 ErrMin= 8.93D-02
- ErrMax= 8.93D-02 EMaxC= 1.00D-01 BMatC= 2.66D-01 BMatP= 2.66D-01
- IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01
- Coeff-Com: 0.100D+01
- Coeff-En: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.139 Goal= None Shift= 0.000
- Gap= 0.139 Goal= None Shift= 0.000
- GapD= 0.139 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
- Damping current iteration by 5.00D-01
- RMSDP=5.03D-03 MaxDP=3.08D-02 OVMax= 2.16D-01
- Cycle 2 Pass 1 IDiag 1:
- E= -39.1192269777911 Delta-E= -0.012252480279 Rises=F Damp=T
- DIIS: error= 4.09D-02 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -39.1192269777911 IErMin= 2 ErrMin= 4.09D-02
- ErrMax= 4.09D-02 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 2.66D-01
- IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
- Coeff-Com: -0.809D+00 0.181D+01
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.478D+00 0.148D+01
- Gap= 0.152 Goal= None Shift= 0.000
- Gap= 0.152 Goal= None Shift= 0.000
- RMSDP=3.08D-03 MaxDP=2.24D-02 DE=-1.23D-02 OVMax= 3.72D-02
- Cycle 3 Pass 1 IDiag 1:
- E= -39.1341329761970 Delta-E= -0.014905998406 Rises=F Damp=F
- DIIS: error= 2.66D-03 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -39.1341329761970 IErMin= 3 ErrMin= 2.66D-03
- ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 5.72D-02
- IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02
- Coeff-Com: -0.128D+00 0.285D+00 0.843D+00
- Coeff-En: 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.124D+00 0.277D+00 0.847D+00
- Gap= 0.153 Goal= None Shift= 0.000
- Gap= 0.153 Goal= None Shift= 0.000
- RMSDP=6.85D-04 MaxDP=7.71D-03 DE=-1.49D-02 OVMax= 2.92D-02
- Cycle 4 Pass 1 IDiag 1:
- E= -39.1347438306295 Delta-E= -0.000610854433 Rises=F Damp=F
- DIIS: error= 1.23D-03 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -39.1347438306295 IErMin= 4 ErrMin= 1.23D-03
- ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.09D-04
- IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
- Coeff-Com: 0.111D+00-0.232D+00 0.145D+00 0.976D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: 0.110D+00-0.229D+00 0.143D+00 0.976D+00
- Gap= 0.151 Goal= None Shift= 0.000
- Gap= 0.151 Goal= None Shift= 0.000
- RMSDP=4.57D-04 MaxDP=4.19D-03 DE=-6.11D-04 OVMax= 2.01D-02
- Cycle 5 Pass 1 IDiag 1:
- E= -39.1349435301274 Delta-E= -0.000199699498 Rises=F Damp=F
- DIIS: error= 4.51D-04 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -39.1349435301274 IErMin= 5 ErrMin= 4.51D-04
- ErrMax= 4.51D-04 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 1.69D-04
- IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03
- Coeff-Com: 0.347D-01-0.749D-01-0.131D+00 0.839D-01 0.109D+01
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: 0.346D-01-0.746D-01-0.131D+00 0.835D-01 0.109D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.40D-04 MaxDP=1.63D-03 DE=-2.00D-04 OVMax= 1.13D-02
- Cycle 6 Pass 1 IDiag 1:
- E= -39.1349849046046 Delta-E= -0.000041374477 Rises=F Damp=F
- DIIS: error= 1.37D-04 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -39.1349849046046 IErMin= 6 ErrMin= 1.37D-04
- ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.63D-05
- IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
- Coeff-Com: -0.179D-01 0.383D-01 0.307D-02-0.102D+00-0.250D+00 0.133D+01
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.178D-01 0.383D-01 0.307D-02-0.102D+00-0.249D+00 0.133D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=8.96D-05 MaxDP=6.96D-04 DE=-4.14D-05 OVMax= 4.19D-03
- Cycle 7 Pass 1 IDiag 1:
- E= -39.1349884349795 Delta-E= -0.000003530375 Rises=F Damp=F
- DIIS: error= 2.23D-05 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -39.1349884349795 IErMin= 7 ErrMin= 2.23D-05
- ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.23D-06
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.137D-02-0.282D-02 0.489D-02 0.615D-02-0.440D-01-0.138D-01
- Coeff-Com: 0.105D+01
- Coeff: 0.137D-02-0.282D-02 0.489D-02 0.615D-02-0.440D-01-0.138D-01
- Coeff: 0.105D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=9.34D-06 MaxDP=7.41D-05 DE=-3.53D-06 OVMax= 4.15D-04
- Cycle 8 Pass 1 IDiag 1:
- E= -39.1349884839048 Delta-E= -0.000000048925 Rises=F Damp=F
- DIIS: error= 4.02D-06 at cycle 8 NSaved= 8.
- NSaved= 8 IEnMin= 8 EnMin= -39.1349884839048 IErMin= 8 ErrMin= 4.02D-06
- ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 5.04D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.391D-03-0.839D-03-0.460D-03 0.393D-02 0.131D-01-0.382D-01
- Coeff-Com: -0.285D+00 0.131D+01
- Coeff: 0.391D-03-0.839D-03-0.460D-03 0.393D-02 0.131D-01-0.382D-01
- Coeff: -0.285D+00 0.131D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=1.29D-06 MaxDP=1.00D-05 DE=-4.89D-08 OVMax= 4.07D-05
- Cycle 9 Pass 1 IDiag 1:
- E= -39.1349884854908 Delta-E= -0.000000001586 Rises=F Damp=F
- DIIS: error= 4.26D-07 at cycle 9 NSaved= 9.
- NSaved= 9 IEnMin= 9 EnMin= -39.1349884854908 IErMin= 9 ErrMin= 4.26D-07
- ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.62D-09
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.109D-05 0.180D-05 0.985D-06-0.275D-03-0.122D-02 0.230D-02
- Coeff-Com: 0.224D-01-0.143D+00 0.112D+01
- Coeff: -0.109D-05 0.180D-05 0.985D-06-0.275D-03-0.122D-02 0.230D-02
- Coeff: 0.224D-01-0.143D+00 0.112D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=2.89D-07 MaxDP=1.76D-06 DE=-1.59D-09 OVMax= 1.39D-05
- Cycle 10 Pass 1 IDiag 1:
- E= -39.1349884855242 Delta-E= -0.000000000033 Rises=F Damp=F
- DIIS: error= 1.50D-08 at cycle 10 NSaved= 10.
- NSaved=10 IEnMin=10 EnMin= -39.1349884855242 IErMin=10 ErrMin= 1.50D-08
- ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 3.97D-14 BMatP= 1.74D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.355D-05 0.770D-05 0.845D-05-0.122D-04-0.701D-04 0.117D-03
- Coeff-Com: 0.871D-03-0.343D-02-0.294D-01 0.103D+01
- Coeff: -0.355D-05 0.770D-05 0.845D-05-0.122D-04-0.701D-04 0.117D-03
- Coeff: 0.871D-03-0.343D-02-0.294D-01 0.103D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=8.42D-09 MaxDP=7.40D-08 DE=-3.34D-11 OVMax= 3.62D-07
- SCF Done: E(UB97-1+HF-B97-1) = -39.1349884855 A.U. after 10 cycles
- Convg = 0.8423D-08 -V/T = 2.0034
- S**2 = 0.6779
- KE= 3.900211712185D+01 PE=-1.027590043310D+02 EE= 1.854347800775D+01
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.6779, after 0.0051
- Leave Link 502 at Mon Mar 30 16:48:37 2009, MaxMem= 6291456 cpu: 7.2
- (Enter /opt//g03/l601.exe)
- Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
- **********************************************************************
- Population analysis using the SCF density.
- **********************************************************************
- Alpha occ. eigenvalues -- -10.23578 -0.66435 -0.42959 -0.26331
- Alpha virt. eigenvalues -- -0.11429 0.02880 0.07053 0.07901 0.10949
- Alpha virt. eigenvalues -- 0.15866 0.16301 0.42387 0.43785 0.55215
- Alpha virt. eigenvalues -- 0.58715 0.59304 0.69068 1.03682 1.10926
- Alpha virt. eigenvalues -- 1.18294 1.42847 1.50776 1.65378 1.79778
- Alpha virt. eigenvalues -- 1.90975 2.06380 2.37132 2.44226 2.46241
- Alpha virt. eigenvalues -- 2.59916 2.72629 2.95419 3.67092 23.74799
- Beta occ. eigenvalues -- -10.23578 -0.66435 -0.42959 -0.26331
- Beta virt. eigenvalues -- -0.11429 0.02880 0.07053 0.07901 0.10950
- Beta virt. eigenvalues -- 0.15866 0.16301 0.42387 0.43785 0.55215
- Beta virt. eigenvalues -- 0.58715 0.59304 0.69068 1.03682 1.10926
- Beta virt. eigenvalues -- 1.18294 1.42847 1.50776 1.65378 1.79778
- Beta virt. eigenvalues -- 1.90975 2.06380 2.37132 2.44226 2.46241
- Beta virt. eigenvalues -- 2.59916 2.72629 2.95419 3.67092 23.74799
- Alpha Molecular Orbital Coefficients
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23578 -0.66435 -0.42959 -0.26331 -0.11429
- 1 1 C 1S 0.56411 -0.10858 0.00000 0.04284 0.02229
- 2 2S 0.46303 -0.17074 0.00000 0.07007 0.03476
- 3 2PX 0.00057 0.04554 -0.02350 0.04490 0.22036
- 4 2PY 0.00060 0.03522 0.10261 0.21363 -0.05005
- 5 2PZ -0.00027 -0.01420 0.17916 -0.11647 0.05757
- 6 3S 0.01491 0.46381 0.00000 -0.20791 -0.08604
- 7 3PX 0.00187 0.07005 -0.03366 0.05284 0.31630
- 8 3PY 0.00157 0.04415 0.14700 0.33144 -0.08858
- 9 3PZ -0.00065 -0.01610 0.25666 -0.18290 0.09221
- 10 4S -0.00492 0.32944 0.00000 -0.32726 -0.20651
- 11 4PX -0.00015 0.02864 -0.01805 0.04937 0.42968
- 12 4PY 0.00002 0.02452 0.07882 0.30044 -0.11343
- 13 4PZ -0.00003 -0.01028 0.13762 -0.16560 0.12132
- 14 5S -0.00094 0.01130 0.00000 -0.04260 -0.04272
- 15 5PX -0.00052 0.00357 -0.00030 0.01218 0.15487
- 16 5PY -0.00060 0.00302 0.00129 0.04950 -0.02782
- 17 5PZ 0.00028 -0.00126 0.00225 -0.02675 0.03624
- 18 6D 0 0.00110 0.00756 -0.01096 -0.00241 -0.01075
- 19 6D+1 -0.00072 -0.00435 0.02374 -0.01192 0.00394
- 20 6D-1 0.00108 -0.00010 0.01267 0.00322 0.00397
- 21 6D+2 -0.00084 -0.01407 -0.01234 0.00151 0.02326
- 22 6D-2 0.00046 0.00125 0.01098 0.02134 0.00231
- 23 2 H 1S 0.00012 0.11292 0.15125 0.06103 0.02760
- 24 2S -0.00378 0.13826 0.22747 0.10638 0.05744
- 25 3S 0.00298 0.00304 0.09687 0.07039 0.03742
- 26 4PX 0.00064 -0.00422 -0.00985 0.00079 0.02197
- 27 4PY 0.00182 -0.01350 -0.01098 0.00973 -0.01238
- 28 4PZ 0.00132 -0.01361 -0.00418 -0.01767 0.00026
- 29 3 H 1S 0.00012 0.11292 -0.15125 0.06103 0.02760
- 30 2S -0.00378 0.13826 -0.22747 0.10638 0.05744
- 31 3S 0.00298 0.00304 -0.09687 0.07039 0.03742
- 32 4PX 0.00109 -0.00827 0.01164 -0.00159 0.02008
- 33 4PY -0.00012 0.00420 0.00317 0.02012 -0.00411
- 34 4PZ -0.00206 0.01730 -0.00947 0.00048 0.01470
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02880 0.07053 0.07901 0.10949
- 1 1 C 1S 0.04013 0.00000 -0.01620 -0.02070
- 2 2S 0.06566 0.00000 -0.02610 -0.03247
- 3 2PX -0.03633 0.01020 0.00548 -0.12085
- 4 2PY -0.03369 -0.04455 -0.08914 0.02117
- 5 2PZ 0.01453 -0.07779 0.05177 -0.02797
- 6 3S -0.18713 0.00000 0.06352 0.07014
- 7 3PX -0.07750 0.01560 0.01373 -0.14350
- 8 3PY -0.07502 -0.06812 -0.09737 0.03306
- 9 3PZ 0.03280 -0.11895 0.05756 -0.03775
- 10 4S -0.70028 -0.00001 0.38462 0.53216
- 11 4PX -0.07999 0.03424 0.02777 -0.40408
- 12 4PY -0.06626 -0.14956 -0.32607 0.11493
- 13 4PZ 0.02746 -0.26116 0.19038 -0.11880
- 14 5S 1.55662 0.00001 -0.22373 -0.03441
- 15 5PX 0.32663 -0.14492 0.08731 1.19890
- 16 5PY 0.29315 0.63295 1.03901 0.01574
- 17 5PZ -0.12507 1.10521 -0.58358 0.14820
- 18 6D 0 -0.00679 0.01020 -0.00006 0.00437
- 19 6D+1 0.00607 -0.01705 0.00467 -0.00079
- 20 6D-1 -0.00664 -0.01063 -0.00050 -0.00473
- 21 6D+2 0.00602 0.01016 0.00185 -0.01262
- 22 6D-2 -0.00548 -0.00749 -0.00751 -0.00264
- 23 2 H 1S -0.01028 -0.02996 -0.01778 -0.02322
- 24 2S 0.10434 0.04598 -0.01518 -0.03751
- 25 3S -0.20888 -0.22267 -0.17177 -0.33126
- 26 4PX 0.00155 0.00045 0.00286 -0.00027
- 27 4PY 0.00624 0.00477 0.00569 0.00472
- 28 4PZ 0.00564 0.00656 0.00001 0.00008
- 29 3 H 1S -0.01028 0.02996 -0.01778 -0.02322
- 30 2S 0.10435 -0.04598 -0.01518 -0.03751
- 31 3S -0.20888 0.22268 -0.17177 -0.33123
- 32 4PX 0.00331 -0.00225 0.00343 0.00028
- 33 4PY -0.00143 0.00309 0.00322 0.00232
- 34 4PZ -0.00776 0.00717 -0.00430 -0.00411
- Beta Molecular Orbital Coefficients.
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23578 -0.66435 -0.42959 -0.26331 -0.11429
- 1 1 C 1S 0.56411 -0.10858 0.00000 0.04284 0.02229
- 2 2S 0.46303 -0.17074 0.00000 0.07007 0.03476
- 3 2PX 0.00058 0.03219 -0.02350 0.23537 -0.09518
- 4 2PY 0.00059 0.04491 0.10261 0.07530 0.17911
- 5 2PZ -0.00026 -0.02150 0.17916 -0.01226 -0.11506
- 6 3S 0.01491 0.46381 0.00000 -0.20791 -0.08604
- 7 3PX 0.00146 0.03811 -0.03366 0.36808 -0.15566
- 8 3PY 0.00186 0.06735 0.14700 0.10249 0.25419
- 9 3PZ -0.00088 -0.03358 0.25666 -0.01043 -0.16600
- 10 4S -0.00492 0.32944 0.00000 -0.32726 -0.20651
- 11 4PX 0.00005 0.02294 -0.01805 0.33340 -0.20360
- 12 4PY -0.00013 0.02866 0.07882 0.09416 0.34650
- 13 4PZ 0.00008 -0.01341 0.13762 -0.01020 -0.22516
- 14 5S -0.00094 0.01130 0.00000 -0.04260 -0.04271
- 15 5PX -0.00059 0.00282 -0.00030 0.05423 -0.05850
- 16 5PY -0.00055 0.00356 0.00129 0.01897 0.12715
- 17 5PZ 0.00024 -0.00167 0.00225 -0.00375 -0.08049
- 18 6D 0 0.00091 0.00170 -0.01886 0.00011 -0.00027
- 19 6D+1 -0.00068 -0.00316 0.01601 -0.01243 0.00182
- 20 6D-1 0.00146 0.01200 0.01611 -0.00198 -0.01763
- 21 6D+2 -0.00008 0.00950 -0.01471 -0.00863 -0.01882
- 22 6D-2 0.00059 0.00536 0.00542 0.01957 -0.00502
- 23 2 H 1S 0.00012 0.11292 0.15125 0.06103 0.02760
- 24 2S -0.00378 0.13826 0.22747 0.10638 0.05744
- 25 3S 0.00298 0.00304 0.09687 0.07039 0.03742
- 26 4PX 0.00060 -0.00218 -0.00530 0.01824 -0.01208
- 27 4PY 0.00185 -0.01498 -0.01429 -0.00295 0.01235
- 28 4PZ 0.00129 -0.01250 -0.00169 -0.00813 -0.01837
- 29 3 H 1S 0.00012 0.11292 -0.15125 0.06103 0.02760
- 30 2S -0.00378 0.13826 -0.22747 0.10638 0.05744
- 31 3S 0.00298 0.00304 -0.09687 0.07039 0.03741
- 32 4PX 0.00104 -0.00623 0.00709 0.01586 -0.01397
- 33 4PY -0.00008 0.00272 0.00648 0.00745 0.02062
- 34 4PZ -0.00209 0.01841 -0.01196 0.01002 -0.00393
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02880 0.07053 0.07901 0.10950
- 1 1 C 1S 0.04013 0.00000 -0.01620 -0.02070
- 2 2S 0.06566 0.00000 -0.02610 -0.03247
- 3 2PX -0.03204 0.01020 -0.10241 0.04506
- 4 2PY -0.03680 -0.04455 -0.01079 -0.09931
- 5 2PZ 0.01688 -0.07779 -0.00725 0.06278
- 6 3S -0.18713 0.00000 0.06352 0.07015
- 7 3PX -0.07195 0.01560 -0.11320 0.06252
- 8 3PY -0.07906 -0.06813 -0.00519 -0.11655
- 9 3PZ 0.03584 -0.11895 -0.01187 0.07495
- 10 4S -0.70029 0.00001 0.38462 0.53229
- 11 4PX -0.06155 0.03424 -0.37593 0.20092
- 12 4PY -0.07967 -0.14956 -0.03289 -0.32437
- 13 4PZ 0.03756 -0.26115 -0.03045 0.21211
- 14 5S 1.55660 0.00000 -0.22374 -0.03428
- 15 5PX 0.27701 -0.14491 1.16742 -0.18997
- 16 5PY 0.32919 0.63298 0.25458 1.02441
- 17 5PZ -0.15220 1.10520 0.00726 -0.61162
- 18 6D 0 -0.00545 0.01319 0.00014 -0.00173
- 19 6D+1 0.00580 -0.01412 0.00463 0.00044
- 20 6D-1 -0.00940 -0.01194 -0.00090 0.00783
- 21 6D+2 0.00065 0.01106 0.00106 0.01188
- 22 6D-2 -0.00642 -0.00538 -0.00764 0.00162
- 23 2 H 1S -0.01028 -0.02996 -0.01778 -0.02322
- 24 2S 0.10434 0.04598 -0.01518 -0.03752
- 25 3S -0.20887 -0.22269 -0.17177 -0.33138
- 26 4PX 0.00144 -0.00018 0.00425 0.00373
- 27 4PY 0.00632 0.00523 0.00469 0.00181
- 28 4PZ 0.00557 0.00622 0.00077 0.00227
- 29 3 H 1S -0.01028 0.02996 -0.01779 -0.02322
- 30 2S 0.10434 -0.04598 -0.01518 -0.03751
- 31 3S -0.20886 0.22267 -0.17177 -0.33142
- 32 4PX 0.00319 -0.00162 0.00481 0.00428
- 33 4PY -0.00135 0.00263 0.00222 -0.00059
- 34 4PZ -0.00782 0.00752 -0.00354 -0.00192
- ALPHA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33184
- 2 2S 0.28274 0.24845
- 3 2PX -0.00270 -0.00436 0.00464
- 4 2PY 0.00567 0.00923 0.00878 0.05741
- 5 2PZ -0.00360 -0.00586 -0.01009 -0.00700 0.04586
- 6 3S -0.05085 -0.08685 0.01179 -0.02807 0.01762
- 7 3PX -0.00429 -0.00739 0.00635 0.01030 -0.01318
- 8 3PY 0.01029 0.01641 0.01344 0.08744 -0.01289
- 9 3PZ -0.00645 -0.01037 -0.01498 -0.01330 0.06751
- 10 4S -0.05256 -0.08146 0.00031 -0.05831 0.03344
- 11 4PX -0.00108 -0.00150 0.00394 0.00970 -0.00939
- 12 4PY 0.01022 0.01687 0.01275 0.07313 -0.02122
- 13 4PZ -0.00600 -0.00986 -0.01114 -0.02162 0.04409
- 14 5S -0.00358 -0.00535 -0.00140 -0.00870 0.00480
- 15 5PX -0.00016 0.00000 0.00072 0.00270 -0.00152
- 16 5PY 0.00145 0.00267 0.00233 0.01081 -0.00558
- 17 5PZ -0.00085 -0.00153 -0.00131 -0.00553 0.00354
- 18 6D 0 -0.00031 -0.00095 0.00049 -0.00137 -0.00179
- 19 6D+1 -0.00044 -0.00042 -0.00129 -0.00026 0.00570
- 20 6D-1 0.00076 0.00074 -0.00016 0.00199 0.00190
- 21 6D+2 0.00112 0.00212 -0.00028 -0.00144 -0.00219
- 22 6D-2 0.00104 0.00149 0.00076 0.00573 -0.00054
- 23 2 H 1S -0.00958 -0.01495 0.00433 0.03253 0.01839
- 24 2S -0.01259 -0.01790 0.00573 0.05093 0.02640
- 25 3S 0.00437 0.00579 0.00102 0.02509 0.00911
- 26 4PX 0.00085 0.00107 0.00008 -0.00099 -0.00180
- 27 4PY 0.00291 0.00383 0.00008 0.00048 -0.00291
- 28 4PZ 0.00146 0.00169 -0.00131 -0.00468 0.00150
- 29 3 H 1S -0.00958 -0.01495 0.01144 0.00149 -0.03581
- 30 2S -0.01259 -0.01790 0.01641 0.00425 -0.05510
- 31 3S 0.00437 0.00579 0.00558 0.00521 -0.02560
- 32 4PX 0.00144 0.00180 -0.00072 0.00056 0.00239
- 33 4PY 0.00034 0.00064 0.00102 0.00477 -0.00184
- 34 4PZ -0.00302 -0.00388 0.00103 -0.00026 -0.00200
- 6 7 8 9 10
- 6 3S 0.25857
- 7 3PX 0.02153 0.00884
- 8 3PY -0.04841 0.01566 0.13341
- 9 3PZ 0.03055 -0.01943 -0.02360 0.09958
- 10 4S 0.22077 0.00578 -0.09393 0.05455 0.21566
- 11 4PX 0.00302 0.00522 0.01497 -0.01412 -0.00672
- 12 4PY -0.05109 0.01494 0.11225 -0.03511 -0.09025
- 13 4PZ 0.02966 -0.01410 -0.03511 0.06577 0.05081
- 14 5S 0.01408 -0.00146 -0.01362 0.00761 0.01767
- 15 5PX -0.00089 0.00090 0.00415 -0.00236 -0.00281
- 16 5PY -0.00890 0.00278 0.01673 -0.00877 -0.01520
- 17 5PZ 0.00498 -0.00158 -0.00859 0.00549 0.00834
- 18 6D 0 0.00403 0.00077 -0.00208 -0.00250 0.00328
- 19 6D+1 0.00045 -0.00174 -0.00065 0.00834 0.00247
- 20 6D-1 -0.00070 -0.00026 0.00293 0.00266 -0.00109
- 21 6D+2 -0.00685 -0.00049 -0.00194 -0.00322 -0.00513
- 22 6D-2 -0.00385 0.00085 0.00874 -0.00110 -0.00657
- 23 2 H 1S 0.03969 0.00604 0.04744 0.02584 0.01723
- 24 2S 0.04195 0.00764 0.07479 0.03670 0.01075
- 25 3S -0.01318 0.00068 0.03771 0.01194 -0.02205
- 26 4PX -0.00211 0.00008 -0.00137 -0.00261 -0.00165
- 27 4PY -0.00826 -0.00006 0.00102 -0.00438 -0.00764
- 28 4PZ -0.00262 -0.00174 -0.00707 0.00238 0.00129
- 29 3 H 1S 0.03969 0.01623 0.00298 -0.05180 0.01723
- 30 2S 0.04195 0.02296 0.00792 -0.08006 0.01075
- 31 3S -0.01318 0.00720 0.00923 -0.03779 -0.02205
- 32 4PX -0.00349 -0.00105 0.00082 0.00341 -0.00221
- 33 4PY -0.00224 0.00125 0.00732 -0.00293 -0.00520
- 34 4PZ 0.00789 0.00155 -0.00047 -0.00279 0.00555
- 11 12 13 14 15
- 11 4PX 0.00358
- 12 4PY 0.01411 0.09708
- 13 4PZ -0.01095 -0.03916 0.04647
- 14 5S -0.00178 -0.01252 0.00694 0.00194
- 15 5PX 0.00071 0.00372 -0.00209 -0.00048 0.00016
- 16 5PY 0.00251 0.01505 -0.00805 -0.00207 0.00061
- 17 5PZ -0.00140 -0.00789 0.00475 0.00113 -0.00033
- 18 6D 0 0.00030 -0.00140 -0.00119 0.00019 0.00000
- 19 6D+1 -0.00114 -0.00182 0.00529 0.00046 -0.00017
- 20 6D-1 -0.00007 0.00197 0.00121 -0.00014 0.00003
- 21 6D+2 -0.00011 -0.00086 -0.00180 -0.00022 -0.00003
- 22 6D-2 0.00089 0.00731 -0.00203 -0.00090 0.00026
- 23 2 H 1S 0.00352 0.03302 0.00955 -0.00132 0.00110
- 24 2S 0.00511 0.05328 0.01227 -0.00297 0.00172
- 25 3S 0.00181 0.02886 0.00164 -0.00297 0.00084
- 26 4PX 0.00010 -0.00064 -0.00144 -0.00008 0.00000
- 27 4PY 0.00029 0.00173 -0.00298 -0.00057 0.00007
- 28 4PZ -0.00119 -0.00597 0.00249 0.00060 -0.00026
- 29 3 H 1S 0.00898 0.00918 -0.03208 -0.00132 0.00119
- 30 2S 0.01332 0.01742 -0.05034 -0.00297 0.00186
- 31 3S 0.00531 0.01359 -0.02502 -0.00297 0.00090
- 32 4PX -0.00053 0.00024 0.00195 -0.00003 -0.00005
- 33 4PY 0.00106 0.00640 -0.00294 -0.00081 0.00026
- 34 4PZ 0.00069 -0.00018 -0.00156 0.00018 0.00007
- 16 17 18 19 20
- 16 5PY 0.00246
- 17 5PZ -0.00133 0.00072
- 18 6D 0 -0.00011 0.00003 0.00018
- 19 6D+1 -0.00057 0.00038 -0.00027 0.00073
- 20 6D-1 0.00017 -0.00006 -0.00015 0.00026 0.00017
- 21 6D+2 0.00002 -0.00005 0.00002 -0.00025 -0.00015
- 22 6D-2 0.00107 -0.00055 -0.00016 0.00000 0.00021
- 23 2 H 1S 0.00356 -0.00143 -0.00095 0.00237 0.00210
- 24 2S 0.00598 -0.00251 -0.00171 0.00353 0.00321
- 25 3S 0.00362 -0.00167 -0.00121 0.00145 0.00146
- 26 4PX 0.00001 -0.00004 0.00007 -0.00023 -0.00012
- 27 4PY 0.00043 -0.00027 0.00000 -0.00032 -0.00010
- 28 4PZ -0.00092 0.00048 -0.00001 0.00017 -0.00011
- 29 3 H 1S 0.00317 -0.00212 0.00237 -0.00481 -0.00173
- 30 2S 0.00539 -0.00353 0.00328 -0.00727 -0.00256
- 31 3S 0.00337 -0.00210 0.00092 -0.00315 -0.00100
- 32 4PX -0.00009 0.00008 -0.00019 0.00033 0.00014
- 33 4PY 0.00101 -0.00054 -0.00005 -0.00018 0.00010
- 34 4PZ 0.00006 -0.00006 0.00023 -0.00030 -0.00012
- 21 22 23 24 25
- 21 6D+2 0.00035
- 22 6D-2 -0.00012 0.00058
- 23 2 H 1S -0.00336 0.00310 0.03935
- 24 2S -0.00459 0.00494 0.05651 0.08219
- 25 3S -0.00113 0.00257 0.01929 0.02993 0.01436
- 26 4PX 0.00018 -0.00010 -0.00192 -0.00274 -0.00091
- 27 4PY 0.00034 0.00007 -0.00259 -0.00334 -0.00042
- 28 4PZ 0.00022 -0.00044 -0.00325 -0.00472 -0.00169
- 29 3 H 1S 0.00037 -0.00022 -0.00640 -0.01230 -0.01001
- 30 2S 0.00102 -0.00006 -0.01230 -0.02130 -0.01414
- 31 3S 0.00126 0.00044 -0.01001 -0.01414 -0.00441
- 32 4PX -0.00003 0.00008 0.00073 0.00133 0.00099
- 33 4PY -0.00007 0.00047 0.00218 0.00344 0.00174
- 34 4PZ -0.00012 -0.00007 0.00055 0.00030 -0.00084
- 26 27 28 29 30
- 26 4PX 0.00012
- 27 4PY 0.00017 0.00040
- 28 4PZ 0.00009 0.00006 0.00052
- 29 3 H 1S 0.00106 0.00073 -0.00198 0.03935
- 30 2S 0.00174 0.00166 -0.00282 0.05651 0.08219
- 31 3S 0.00100 0.00171 -0.00088 0.01929 0.02993
- 32 4PX -0.00008 -0.00003 0.00009 -0.00279 -0.00396
- 33 4PY -0.00003 0.00010 -0.00043 0.00122 0.00200
- 34 4PZ 0.00002 -0.00013 -0.00021 0.00341 0.00460
- 31 32 33 34
- 31 3S 0.01436
- 32 4PX -0.00126 0.00021
- 33 4PY 0.00112 -0.00003 0.00043
- 34 4PZ 0.00100 -0.00026 0.00005 0.00039
- BETA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33184
- 2 2S 0.28274 0.24845
- 3 2PX 0.00692 0.01127 0.05699
- 4 2PY -0.00132 -0.00212 0.01676 0.01822
- 5 2PZ 0.00166 0.00269 -0.00779 0.01649 0.03271
- 6 3S -0.05085 -0.08685 -0.03400 0.00518 -0.00743
- 7 3PX 0.01245 0.01996 0.08865 0.02597 -0.01136
- 8 3PY -0.00187 -0.00346 0.02284 0.02583 0.02363
- 9 3PZ 0.00270 0.00460 -0.00957 0.02404 0.04683
- 10 4S -0.05256 -0.08146 -0.06643 -0.00985 -0.00307
- 11 4PX 0.01182 0.01947 0.07963 0.02428 -0.00781
- 12 4PY 0.00085 0.00164 0.02123 0.01646 0.01235
- 13 4PZ 0.00106 0.00161 -0.00607 0.01275 0.02507
- 14 5S -0.00358 -0.00535 -0.00966 -0.00270 0.00028
- 15 5PX 0.00168 0.00304 0.01286 0.00418 -0.00078
- 16 5PY 0.00012 0.00047 0.00455 0.00172 -0.00008
- 17 5PZ 0.00015 0.00013 -0.00099 -0.00013 0.00048
- 18 6D 0 0.00033 0.00014 0.00052 -0.00185 -0.00342
- 19 6D+1 -0.00057 -0.00064 -0.00340 0.00056 0.00309
- 20 6D-1 -0.00056 -0.00151 -0.00046 0.00204 0.00265
- 21 6D+2 -0.00145 -0.00226 -0.00138 -0.00173 -0.00273
- 22 6D-2 0.00059 0.00073 0.00465 0.00227 0.00062
- 23 2 H 1S -0.00958 -0.01495 0.01445 0.02519 0.02392
- 24 2S -0.01259 -0.01790 0.02414 0.03756 0.03648
- 25 3S 0.00437 0.00579 0.01439 0.01538 0.01643
- 26 4PX 0.00136 0.00193 0.00435 0.00073 -0.00113
- 27 4PY 0.00255 0.00321 -0.00084 -0.00236 -0.00220
- 28 4PZ 0.00174 0.00216 -0.00227 -0.00135 0.00007
- 29 3 H 1S -0.00958 -0.01495 0.02155 -0.00585 -0.03027
- 30 2S -0.01259 -0.01790 0.03483 -0.00912 -0.04503
- 31 3S 0.00437 0.00579 0.01894 -0.00450 -0.01828
- 32 4PX 0.00194 0.00266 0.00337 0.00164 0.00121
- 33 4PY -0.00002 0.00002 0.00169 0.00135 0.00101
- 34 4PZ -0.00275 -0.00341 0.00323 0.00035 -0.00266
- 6 7 8 9 10
- 6 3S 0.25857
- 7 3PX -0.05883 0.13807
- 8 3PY 0.00996 0.03535 0.03665
- 9 3PZ -0.01342 -0.01376 0.03440 0.06711
- 10 4S 0.22077 -0.10791 -0.01136 -0.00764 0.21566
- 11 4PX -0.05868 0.12420 0.03306 -0.00888 -0.10155
- 12 4PY -0.00629 0.03310 0.02317 0.01829 -0.02137
- 13 4PZ -0.00410 -0.00890 0.01828 0.03588 -0.00108
- 14 5S 0.01408 -0.01525 -0.00361 0.00007 0.01767
- 15 5PX -0.00998 0.02008 0.00570 -0.00074 -0.01682
- 16 5PY -0.00230 0.00707 0.00237 0.00001 -0.00503
- 17 5PZ 0.00001 -0.00152 -0.00017 0.00067 0.00068
- 18 6D 0 0.00078 0.00074 -0.00265 -0.00490 0.00052
- 19 6D+1 0.00111 -0.00524 0.00086 0.00434 0.00303
- 20 6D-1 0.00600 -0.00081 0.00298 0.00375 0.00459
- 21 6D+2 0.00620 -0.00232 -0.00241 -0.00400 0.00595
- 22 6D-2 -0.00158 0.00723 0.00316 0.00101 -0.00464
- 23 2 H 1S 0.03969 0.02167 0.03609 0.03439 0.01723
- 24 2S 0.04195 0.03676 0.05365 0.05263 0.01075
- 25 3S -0.01318 0.02277 0.02166 0.02402 -0.02205
- 26 4PX -0.00480 0.00681 0.00095 -0.00148 -0.00669
- 27 4PY -0.00631 -0.00117 -0.00341 -0.00314 -0.00398
- 28 4PZ -0.00409 -0.00341 -0.00192 0.00007 -0.00146
- 29 3 H 1S 0.03969 0.03186 -0.00837 -0.04325 0.01723
- 30 2S 0.04195 0.05208 -0.01323 -0.06413 0.01075
- 31 3S -0.01318 0.02929 -0.00681 -0.02570 -0.02205
- 32 4PX -0.00617 0.00536 0.00225 0.00186 -0.00725
- 33 4PY -0.00029 0.00263 0.00190 0.00149 -0.00154
- 34 4PZ 0.00642 0.00479 0.00051 -0.00379 0.00280
- 11 12 13 14 15
- 11 4PX 0.11201
- 12 4PY 0.03063 0.01590
- 13 4PZ -0.00619 0.00950 0.01922
- 14 5S -0.01394 -0.00369 0.00028 0.00194
- 15 5PX 0.01815 0.00516 -0.00063 -0.00228 0.00295
- 16 5PY 0.00638 0.00199 -0.00006 -0.00077 0.00104
- 17 5PZ -0.00133 -0.00022 0.00037 0.00014 -0.00021
- 18 6D 0 0.00042 -0.00143 -0.00262 0.00001 0.00002
- 19 6D+1 -0.00451 0.00000 0.00237 0.00049 -0.00069
- 20 6D-1 -0.00068 0.00143 0.00208 0.00022 -0.00008
- 21 6D+2 -0.00239 -0.00170 -0.00206 0.00047 -0.00044
- 22 6D-2 0.00655 0.00242 0.00047 -0.00077 0.00107
- 23 2 H 1S 0.02021 0.02090 0.01868 -0.00132 0.00358
- 24 2S 0.03453 0.03191 0.02837 -0.00297 0.00609
- 25 3S 0.02179 0.01435 0.01257 -0.00297 0.00380
- 26 4PX 0.00613 0.00124 -0.00089 -0.00080 0.00098
- 27 4PY -0.00107 -0.00183 -0.00174 -0.00005 -0.00020
- 28 4PZ -0.00297 -0.00126 0.00002 0.00020 -0.00048
- 29 3 H 1S 0.02567 -0.00294 -0.02295 -0.00132 0.00367
- 30 2S 0.04274 -0.00395 -0.03424 -0.00297 0.00623
- 31 3S 0.02529 -0.00092 -0.01409 -0.00297 0.00385
- 32 4PX 0.00502 0.00187 0.00090 -0.00075 0.00084
- 33 4PY 0.00243 0.00129 0.00078 -0.00029 0.00041
- 34 4PZ 0.00398 0.00053 -0.00199 -0.00022 0.00060
- 16 17 18 19 20
- 16 5PY 0.00037
- 17 5PZ -0.00007 0.00002
- 18 6D 0 -0.00002 -0.00005 0.00036
- 19 6D+1 -0.00023 0.00009 -0.00031 0.00042
- 20 6D-1 0.00003 0.00002 -0.00028 0.00024 0.00041
- 21 6D+2 -0.00015 -0.00002 0.00029 -0.00016 -0.00011
- 22 6D-2 0.00040 -0.00007 -0.00009 -0.00017 0.00011
- 23 2 H 1S 0.00175 -0.00008 -0.00265 0.00130 0.00367
- 24 2S 0.00281 -0.00012 -0.00405 0.00188 0.00511
- 25 3S 0.00147 -0.00005 -0.00181 0.00066 0.00146
- 26 4PX 0.00033 -0.00008 0.00010 -0.00031 -0.00015
- 27 4PY -0.00013 0.00000 0.00025 -0.00015 -0.00040
- 28 4PZ -0.00020 0.00005 0.00001 0.00011 -0.00016
- 29 3 H 1S 0.00136 -0.00076 0.00305 -0.00354 -0.00120
- 30 2S 0.00222 -0.00114 0.00453 -0.00540 -0.00222
- 31 3S 0.00122 -0.00049 0.00184 -0.00244 -0.00166
- 32 4PX 0.00029 -0.00003 -0.00014 -0.00006 0.00001
- 33 4PY 0.00016 -0.00002 -0.00012 0.00000 0.00012
- 34 4PZ 0.00024 -0.00010 0.00026 -0.00037 0.00001
- 21 22 23 24 25
- 21 6D+2 0.00038
- 22 6D-2 -0.00020 0.00044
- 23 2 H 1S -0.00168 0.00262 0.03935
- 24 2S -0.00295 0.00405 0.05651 0.08219
- 25 3S -0.00200 0.00192 0.01929 0.02993 0.01436
- 26 4PX -0.00010 0.00032 0.00007 0.00043 0.00077
- 27 4PY 0.00009 -0.00021 -0.00403 -0.00564 -0.00163
- 28 4PZ -0.00002 -0.00023 -0.00216 -0.00298 -0.00077
- 29 3 H 1S 0.00277 0.00098 -0.00640 -0.01230 -0.01001
- 30 2S 0.00374 0.00159 -0.01230 -0.02130 -0.01414
- 31 3S 0.00085 0.00087 -0.01001 -0.01414 -0.00441
- 32 4PX -0.00030 0.00032 0.00134 0.00243 0.00179
- 33 4PY -0.00013 0.00020 0.00174 0.00264 0.00116
- 34 4PZ 0.00026 0.00023 0.00088 0.00090 -0.00040
- 26 27 28 29 30
- 26 4PX 0.00037
- 27 4PY 0.00006 0.00044
- 28 4PZ -0.00011 0.00024 0.00023
- 29 3 H 1S 0.00167 0.00029 -0.00165 0.03935
- 30 2S 0.00284 0.00086 -0.00221 0.05651 0.08219
- 31 3S 0.00179 0.00114 -0.00044 0.01929 0.02993
- 32 4PX 0.00027 -0.00005 -0.00006 -0.00081 -0.00079
- 33 4PY 0.00010 -0.00016 -0.00011 -0.00022 -0.00030
- 34 4PZ 0.00020 -0.00014 -0.00029 0.00450 0.00634
- 31 32 33 34
- 31 3S 0.01436
- 32 4PX 0.00041 0.00034
- 33 4PY -0.00010 0.00015 0.00010
- 34 4PZ 0.00191 -0.00004 0.00005 0.00059
- Full Mulliken population analysis:
- 1 2 3 4 5
- 1 1 C 1S 0.66369
- 2 2S 0.49674 0.49691
- 3 2PX 0.00000 0.00000 0.06163
- 4 2PY 0.00000 0.00000 0.00000 0.07562
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07857
- 6 3S -0.03348 -0.07275 0.00000 0.00000 0.00000
- 7 3PX 0.00000 0.00000 0.05977 0.00000 0.00000
- 8 3PY 0.00000 0.00000 0.00000 0.07126 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07194
- 10 4S -0.01616 -0.03049 0.00000 0.00000 0.00000
- 11 4PX 0.00000 0.00000 0.01841 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.00000 0.01973 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01523
- 14 5S -0.00047 -0.00084 0.00000 0.00000 0.00000
- 15 5PX 0.00000 0.00000 0.00078 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00000 0.00072 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00023
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S -0.00022 -0.00030 0.00051 0.00469 0.00245
- 24 2S -0.00184 -0.00313 0.00138 0.01211 0.00613
- 25 3S 0.00069 0.00110 0.00027 0.00212 0.00095
- 26 4PX -0.00005 -0.00008 0.00028 0.00002 0.00017
- 27 4PY -0.00037 -0.00057 0.00006 0.00029 0.00088
- 28 4PZ -0.00015 -0.00022 0.00021 0.00104 -0.00005
- 29 3 H 1S -0.00022 -0.00030 0.00155 0.00002 0.00609
- 30 2S -0.00184 -0.00313 0.00406 0.00004 0.01553
- 31 3S 0.00069 0.00110 0.00074 0.00000 0.00261
- 32 4PX -0.00013 -0.00021 0.00003 0.00002 0.00057
- 33 4PY 0.00000 0.00000 0.00002 0.00055 0.00001
- 34 4PZ -0.00044 -0.00067 0.00068 0.00000 0.00103
- 6 7 8 9 10
- 6 3S 0.51713
- 7 3PX 0.00000 0.14690
- 8 3PY 0.00000 0.00000 0.17006
- 9 3PZ 0.00000 0.00000 0.00000 0.16669
- 10 4S 0.34205 0.00000 0.00000 0.00000 0.43132
- 11 4PX 0.00000 0.08457 0.00000 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.08849 0.00000 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.06643 0.00000
- 14 5S 0.01155 0.00000 0.00000 0.00000 0.02737
- 15 5PX 0.00000 0.00475 0.00000 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00432 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00140 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.01460 0.00279 0.02502 0.01286 0.00912
- 24 2S 0.03534 0.00573 0.04929 0.02443 0.01240
- 25 3S -0.01215 0.00144 0.01085 0.00468 -0.03329
- 26 4PX 0.00070 0.00151 0.00006 0.00041 0.00048
- 27 4PY 0.00439 0.00017 0.00036 0.00222 0.00200
- 28 4PZ 0.00144 0.00051 0.00266 0.00014 0.00002
- 29 3 H 1S 0.01460 0.00833 0.00009 0.03225 0.00912
- 30 2S 0.03534 0.01665 0.00012 0.06269 0.01240
- 31 3S -0.01215 0.00386 -0.00003 0.01315 -0.03329
- 32 4PX 0.00169 0.00055 0.00004 0.00143 0.00094
- 33 4PY -0.00004 0.00005 0.00245 0.00004 -0.00007
- 34 4PZ 0.00489 0.00173 0.00000 0.00175 0.00163
- 11 12 13 14 15
- 11 4PX 0.11559
- 12 4PY 0.00000 0.11298
- 13 4PZ 0.00000 0.00000 0.06569
- 14 5S 0.00000 0.00000 0.00000 0.00389
- 15 5PX 0.01232 0.00000 0.00000 0.00000 0.00311
- 16 5PY 0.00000 0.01113 0.00000 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00335 0.00000 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00235 0.01586 0.00592 -0.00047 0.00018
- 24 2S 0.00660 0.04217 0.01433 -0.00261 0.00070
- 25 3S 0.00308 0.01676 0.00393 -0.00456 0.00057
- 26 4PX 0.00160 -0.00004 0.00010 0.00001 0.00011
- 27 4PY 0.00005 -0.00001 0.00060 0.00002 0.00000
- 28 4PZ 0.00018 0.00092 0.00047 -0.00002 0.00000
- 29 3 H 1S 0.00589 -0.00010 0.01833 -0.00047 0.00033
- 30 2S 0.01605 -0.00038 0.04743 -0.00261 0.00124
- 31 3S 0.00686 -0.00028 0.01718 -0.00456 0.00101
- 32 4PX 0.00098 0.00001 0.00033 0.00002 0.00009
- 33 4PY 0.00002 0.00213 0.00002 0.00000 0.00000
- 34 4PZ 0.00055 0.00000 -0.00017 0.00000 0.00001
- 16 17 18 19 20
- 16 5PY 0.00284
- 17 5PZ 0.00000 0.00074
- 18 6D 0 0.00000 0.00000 0.00054
- 19 6D+1 0.00000 0.00000 0.00000 0.00115
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00058
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00061 -0.00012 0.00004 0.00038 0.00179
- 24 2S 0.00232 -0.00050 0.00005 0.00037 0.00170
- 25 3S 0.00186 -0.00045 0.00000 0.00003 0.00011
- 26 4PX 0.00000 0.00000 -0.00001 -0.00010 0.00004
- 27 4PY 0.00003 0.00000 -0.00004 0.00006 0.00009
- 28 4PZ 0.00002 0.00006 0.00000 0.00000 -0.00001
- 29 3 H 1S -0.00003 0.00038 0.00151 0.00238 -0.00008
- 30 2S -0.00011 0.00140 0.00144 0.00238 -0.00009
- 31 3S -0.00010 0.00108 0.00009 0.00019 -0.00001
- 32 4PX 0.00000 0.00000 0.00011 -0.00004 0.00000
- 33 4PY 0.00014 0.00000 -0.00001 0.00000 -0.00008
- 34 4PZ 0.00000 -0.00001 0.00000 0.00017 0.00000
- 21 22 23 24 25
- 21 6D+2 0.00073
- 22 6D-2 0.00000 0.00102
- 23 2 H 1S 0.00097 0.00084 0.07870
- 24 2S 0.00096 0.00087 0.07983 0.16438
- 25 3S 0.00007 0.00008 0.01442 0.04723 0.02871
- 26 4PX 0.00002 0.00006 0.00000 0.00000 0.00000
- 27 4PY -0.00003 0.00001 0.00000 0.00000 0.00000
- 28 4PZ 0.00004 0.00009 0.00000 0.00000 0.00000
- 29 3 H 1S 0.00023 -0.00001 -0.00001 -0.00076 -0.00237
- 30 2S 0.00023 -0.00001 -0.00076 -0.00590 -0.00864
- 31 3S 0.00002 0.00000 -0.00237 -0.00864 -0.00473
- 32 4PX -0.00004 0.00000 0.00000 -0.00004 -0.00004
- 33 4PY 0.00000 0.00012 0.00002 0.00031 0.00018
- 34 4PZ 0.00002 0.00000 0.00002 0.00011 -0.00014
- 26 27 28 29 30
- 26 4PX 0.00048
- 27 4PY 0.00000 0.00084
- 28 4PZ 0.00000 0.00000 0.00074
- 29 3 H 1S 0.00000 -0.00001 0.00004 0.07870
- 30 2S 0.00005 -0.00013 0.00044 0.07983 0.16438
- 31 3S 0.00004 -0.00018 0.00015 0.01442 0.04723
- 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
- 33 4PY 0.00000 0.00000 0.00002 0.00000 0.00000
- 34 4PZ 0.00000 0.00001 0.00003 0.00000 0.00000
- 31 32 33 34
- 31 3S 0.02871
- 32 4PX 0.00000 0.00055
- 33 4PY 0.00000 0.00000 0.00054
- 34 4PZ 0.00000 0.00000 0.00000 0.00098
- Gross orbital populations:
- TOTAL ALPHA BETA SPIN
- 1 1 C 1S 1.10644 0.55322 0.55322 0.00000
- 2 2S 0.88316 0.44158 0.44158 0.00000
- 3 2PX 0.15037 0.01220 0.13818 -0.12598
- 4 2PY 0.18824 0.14128 0.04696 0.09432
- 5 2PZ 0.20234 0.11700 0.08534 0.03166
- 6 3S 0.85315 0.42658 0.42658 0.00000
- 7 3PX 0.33933 0.02726 0.31207 -0.28481
- 8 3PY 0.42505 0.31915 0.10590 0.21324
- 9 3PZ 0.46251 0.26704 0.19547 0.07157
- 10 4S 0.73555 0.36778 0.36778 0.00000
- 11 4PX 0.27508 0.01632 0.25876 -0.24243
- 12 4PY 0.30935 0.24543 0.06392 0.18151
- 13 4PZ 0.25918 0.16005 0.09913 0.06092
- 14 5S 0.02626 0.01313 0.01313 0.00000
- 15 5PX 0.02519 0.00172 0.02347 -0.02175
- 16 5PY 0.02375 0.02002 0.00373 0.01628
- 17 5PZ 0.00755 0.00651 0.00104 0.00547
- 18 6D 0 0.00374 0.00156 0.00218 -0.00062
- 19 6D+1 0.00697 0.00411 0.00286 0.00125
- 20 6D-1 0.00403 0.00142 0.00261 -0.00119
- 21 6D+2 0.00320 0.00173 0.00147 0.00026
- 22 6D-2 0.00305 0.00167 0.00138 0.00029
- 23 2 H 1S 0.26973 0.13487 0.13487 0.00000
- 24 2S 0.48530 0.24265 0.24265 0.00000
- 25 3S 0.07279 0.03639 0.03639 0.00000
- 26 4PX 0.00587 0.00118 0.00470 -0.00352
- 27 4PY 0.01078 0.00572 0.00506 0.00066
- 28 4PZ 0.00877 0.00581 0.00296 0.00285
- 29 3 H 1S 0.26973 0.13487 0.13487 0.00000
- 30 2S 0.48530 0.24265 0.24265 0.00000
- 31 3S 0.07279 0.03640 0.03640 0.00000
- 32 4PX 0.00684 0.00216 0.00468 -0.00251
- 33 4PY 0.00643 0.00514 0.00129 0.00385
- 34 4PZ 0.01215 0.00541 0.00674 -0.00134
- Condensed to atoms (all electrons):
- 1 2 3
- 1 C 5.634059 0.329718 0.329718
- 2 H 0.329718 0.556821 -0.033286
- 3 H 0.329718 -0.033286 0.556821
- Mulliken atomic charges:
- 1
- 1 C -0.293495
- 2 H 0.146747
- 3 H 0.146747
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3
- 1 C 0.000000 0.000000 0.000000
- 2 H 0.000000 0.000000 0.000000
- 3 H 0.000000 0.000000 0.000000
- Mulliken atomic spin densities:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken spin densities= 0.00000
- Electronic spatial extent (au): <R**2>= 791.3357
- Charge= 0.0000 electrons
- Dipole moment (field-independent basis, Debye):
- X= 0.9826 Y= 1.0130 Z= -0.4513 Tot= 1.4817
- Quadrupole moment (field-independent basis, Debye-Ang):
- XX= -5.6934 YY= -7.6350 ZZ= -11.4900
- XY= 0.4685 XZ= 4.7284 YZ= 5.6631
- Traceless Quadrupole moment (field-independent basis, Debye-Ang):
- XX= 2.5794 YY= 0.6378 ZZ= -3.2172
- XY= 0.4685 XZ= 4.7284 YZ= 5.6631
- Octapole moment (field-independent basis, Debye-Ang**2):
- XXX= -22.1379 YYY= -0.8698 ZZZ= -140.4909 XYY= -8.2785
- XXY= -0.5981 XXZ= -29.0278 XZZ= 15.5462 YZZ= 31.1885
- YYZ= -38.3191 XYZ= 3.0952
- Hexadecapole moment (field-independent basis, Debye-Ang**3):
- XXXX= -62.5167 YYYY= -13.3235 ZZZZ= -1326.1035 XXXY= -3.8298
- XXXZ= -111.3724 YYYX= -2.2717 YYYZ= -4.8471 ZZZX= 0.0333
- ZZZY= 169.0980 XXYY= -13.2101 XXZZ= -159.5393 YYZZ= -196.7521
- XXYZ= -2.3537 YYXZ= -40.9983 ZZXY= 18.6990
- N-N= 6.078420715902D+00 E-N=-1.027590043644D+02 KE= 3.900211712185D+01
- Orbital energies and kinetic energies (alpha):
- 1 2
- 1 O -10.23578 15.99596
- 2 O -0.66435 1.32430
- 3 O -0.42959 1.00169
- 4 O -0.26331 1.17911
- 5 V -0.11429 0.93422
- 6 V 0.02880 0.31497
- 7 V 0.07053 0.22821
- 8 V 0.07901 0.27185
- 9 V 0.10949 0.37442
- Orbital energies and kinetic energies (beta):
- 1 2
- 1 O -10.23578 15.99596
- 2 O -0.66435 1.32430
- 3 O -0.42959 1.00169
- 4 O -0.26331 1.17911
- 5 V -0.11429 0.93423
- 6 V 0.02880 0.31497
- 7 V 0.07053 0.22821
- 8 V 0.07901 0.27185
- 9 V 0.10950 0.37443
- Total kinetic energy from orbitals= 3.900211712185D+01
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) 0.00000 0.00023 0.00008 0.00008
- 2 H(1) 0.00000 -0.00008 -0.00003 -0.00003
- 3 H(1) 0.00000 0.00021 0.00007 0.00007
- --------------------------------------------------------
- Center ---- Spin Dipole Couplings ----
- 3XX-RR 3YY-RR 3ZZ-RR
- --------------------------------------------------------
- 1 Atom -1.283259 0.960797 0.322461
- 2 Atom -0.040986 0.017634 0.023352
- 3 Atom -0.034327 0.038754 -0.004427
- --------------------------------------------------------
- XY XZ YZ
- --------------------------------------------------------
- 1 Atom -0.195471 -0.056341 -0.575919
- 2 Atom 0.002743 0.010130 -0.022142
- 3 Atom -0.014215 -0.013436 -0.011659
- --------------------------------------------------------
- ---------------------------------------------------------------------------------
- Anisotropic Spin Dipole Couplings in Principal Axis System
- ---------------------------------------------------------------------------------
- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
- Baa -1.3077 -175.477 -62.614 -58.533 0.9921 0.1035 0.0708
- 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1131 0.4938 0.8622
- Bcc 1.3077 175.477 62.614 58.533 -0.0542 0.8634 -0.5016
-
- Baa -0.0432 -23.063 -8.230 -7.693 0.9763 -0.1115 -0.1856
- 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2049 0.7531 0.6252
- Bcc 0.0432 23.063 8.230 7.693 0.0701 -0.6484 0.7581
-
- Baa -0.0432 -23.063 -8.229 -7.693 0.9027 0.2099 0.3757
- 3 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.4057 0.1236 0.9056
- Bcc 0.0432 23.063 8.229 7.693 -0.1437 0.9699 -0.1968
-
- ---------------------------------------------------------------------------------
- No NMR shielding tensors so no spin-rotation constants.
- Leave Link 601 at Mon Mar 30 16:48:37 2009, MaxMem= 6291456 cpu: 0.4
- (Enter /opt//g03/l701.exe)
- Compute integral first derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Mon Mar 30 16:48:37 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Mon Mar 30 16:48:37 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l703.exe)
- Compute integral first derivatives, UseDBF=F.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Leave Link 703 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 1.5
- (Enter /opt//g03/l716.exe)
- Dipole = 3.86589807D-01 3.98541072D-01-1.77559034D-01
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 -0.003253036 -0.003354472 0.001492926
- 2 1 0.001553440 0.001999461 -0.000184345
- 3 1 0.001699596 0.001355010 -0.001308581
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.003354472 RMS 0.002026097
- Force constants in Cartesian coordinates:
- 1 2 3 4 5
- 1 0.140415D+00
- 2 0.111523D+00 0.260112D+00
- 3 -0.108609D+00 0.141449D+00 0.386285D+00
- 4 -0.494853D-01 -0.971984D-01 -0.385786D-01 0.380437D-01
- 5 -0.834616D-01 -0.223355D+00 -0.143945D+00 0.777802D-01 0.213712D+00
- 6 -0.203434D-01 -0.118837D+00 -0.120569D+00 0.337144D-01 0.141530D+00
- 7 -0.909301D-01 -0.143241D-01 0.147188D+00 0.114416D-01 0.568144D-02
- 8 -0.280610D-01 -0.367570D-01 0.249610D-02 0.194183D-01 0.964237D-02
- 9 0.128952D+00 -0.226121D-01 -0.265717D+00 0.486422D-02 0.241539D-02
- 6 7 8 9
- 6 0.126253D+00
- 7 -0.133710D-01 0.794885D-01
- 8 -0.226928D-01 0.864270D-02 0.271147D-01
- 9 -0.568450D-02 -0.133817D+00 0.201967D-01 0.271401D+00
- Force constants in internal coordinates:
- 1 2 3
- 1 0.340743D+00
- 2 0.000000D+00 0.340738D+00
- 3 0.000000D+00 0.000000D+00 0.160000D+00
- Leave Link 716 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Internal Forces: Max 0.003540303 RMS 0.002554552
- Search for a local minimum.
- Step number 1 out of a maximum of 100
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Second derivative matrix not updated -- first step.
- The second derivative matrix:
- R1 R2 A1
- R1 0.34074
- R2 0.00000 0.34074
- A1 0.00000 0.00000 0.16000
- Eigenvalues --- 0.16000 0.34074 0.34074
- RFO step: Lambda=-9.89525279D-05.
- Linear search not attempted -- first point.
- Iteration 1 RMS(Cart)= 0.01225643 RMS(Int)= 0.00010865
- Iteration 2 RMS(Cart)= 0.00011533 RMS(Int)= 0.00000000
- Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.07205 0.00188 0.00000 0.00551 0.00551 2.07756
- R2 2.07206 0.00188 0.00000 0.00550 0.00550 2.07756
- A1 1.99679 -0.00354 0.00000 -0.02211 -0.02211 1.97468
- Item Value Threshold Converged?
- Maximum Force 0.003540 0.000015 NO
- RMS Force 0.002555 0.000010 NO
- Maximum Displacement 0.010130 0.000060 NO
- RMS Displacement 0.012311 0.000040 NO
- Predicted change in Energy=-4.950347D-05
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.055891 0.017410 5.088957
- 2 1 0 1.353814 0.884571 5.695543
- 3 1 0 1.561305 -0.021580 4.113400
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.099396 0.000000
- 3 H 1.099398 1.835031 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 798.2852917 297.8347935 216.9079266
- Leave Link 202 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 34 basis functions, 52 primitive gaussians, 35 cartesian basis functions
- 4 alpha electrons 4 beta electrons
- nuclear repulsion energy 6.0643839144 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/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= 34 RedAO= T NBF= 34
- NBsUse= 34 1.00D-06 NBFU= 34
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 250 NPtTot= 67328 NUsed= 69091 NTot= 69123
- NSgBfM= 35 35 35 35.
- Leave Link 302 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Mon Mar 30 16:48:38 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l401.exe)
- SCF N**3 symmetry information disabled.
- Initial guess read from the read-write file:
- Guess basis will be translated and rotated to current coordinates.
- <S**2> of initial guess= 0.6763
- Leave Link 401 at Mon Mar 30 16:48:39 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 69090 words used for storage of precomputed grid.
- Keep R1 and R2 integrals in memory in canonical form, NReq= 2169531.
- IEnd= 90859 IEndB= 90859 NGot= 6291456 MDV= 5820954
- LenX= 5820954
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Cycle 1 Pass 1 IDiag 1:
- E= -39.1350347034766
- DIIS: error= 7.43D-04 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -39.1350347034766 IErMin= 1 ErrMin= 7.43D-04
- ErrMax= 7.43D-04 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 5.43D-05
- IDIUse=3 WtCom= 9.93D-01 WtEn= 7.43D-03
- Coeff-Com: 0.100D+01
- Coeff-En: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=1.98D-04 MaxDP=2.62D-03 OVMax= 4.50D-03
- Cycle 2 Pass 1 IDiag 1:
- E= -39.1350596881699 Delta-E= -0.000024984693 Rises=F Damp=F
- DIIS: error= 1.37D-04 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -39.1350596881699 IErMin= 2 ErrMin= 1.37D-04
- ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 5.43D-05
- IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
- Coeff-Com: -0.156D-01 0.102D+01
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.156D-01 0.102D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=5.16D-05 MaxDP=6.25D-04 DE=-2.50D-05 OVMax= 1.87D-03
- Cycle 3 Pass 1 IDiag 1:
- E= -39.1350619917816 Delta-E= -0.000002303612 Rises=F Damp=F
- DIIS: error= 1.14D-04 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -39.1350619917816 IErMin= 3 ErrMin= 1.14D-04
- ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.96D-06
- IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
- Coeff-Com: -0.390D-01 0.333D+00 0.706D+00
- Coeff-En: 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.390D-01 0.332D+00 0.707D+00
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.47D-05 MaxDP=3.03D-04 DE=-2.30D-06 OVMax= 8.55D-04
- Cycle 4 Pass 1 IDiag 1:
- E= -39.1350626804996 Delta-E= -0.000000688718 Rises=F Damp=F
- DIIS: error= 4.09D-05 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -39.1350626804996 IErMin= 4 ErrMin= 4.09D-05
- ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 1.03D-06
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.621D-02-0.228D+00 0.756D-01 0.115D+01
- Coeff: 0.621D-02-0.228D+00 0.756D-01 0.115D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.02D-05 MaxDP=1.31D-04 DE=-6.89D-07 OVMax= 9.31D-04
- Cycle 5 Pass 1 IDiag 1:
- E= -39.1350629825767 Delta-E= -0.000000302077 Rises=F Damp=F
- DIIS: error= 1.36D-05 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -39.1350629825767 IErMin= 5 ErrMin= 1.36D-05
- ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.81D-07
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.825D-02-0.110D+00-0.876D-01 0.118D+00 0.107D+01
- Coeff: 0.825D-02-0.110D+00-0.876D-01 0.118D+00 0.107D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=8.96D-06 MaxDP=7.02D-05 DE=-3.02D-07 OVMax= 4.21D-04
- Cycle 6 Pass 1 IDiag 1:
- E= -39.1350630233016 Delta-E= -0.000000040725 Rises=F Damp=F
- DIIS: error= 2.47D-06 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -39.1350630233016 IErMin= 6 ErrMin= 2.47D-06
- ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 2.22D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.160D-02 0.341D-01 0.227D-01-0.895D-01-0.238D+00 0.127D+01
- Coeff: -0.160D-02 0.341D-01 0.227D-01-0.895D-01-0.238D+00 0.127D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=1.54D-06 MaxDP=1.07D-05 DE=-4.07D-08 OVMax= 6.69D-05
- Cycle 7 Pass 1 IDiag 1:
- E= -39.1350630246156 Delta-E= -0.000000001314 Rises=F Damp=F
- DIIS: error= 6.30D-07 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -39.1350630246156 IErMin= 7 ErrMin= 6.30D-07
- ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 6.89D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.657D-05-0.392D-02-0.115D-02 0.215D-01-0.279D-01-0.197D+00
- Coeff-Com: 0.121D+01
- Coeff: 0.657D-05-0.392D-02-0.115D-02 0.215D-01-0.279D-01-0.197D+00
- Coeff: 0.121D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=3.36D-07 MaxDP=2.37D-06 DE=-1.31D-09 OVMax= 1.48D-05
- Cycle 8 Pass 1 IDiag 1:
- E= -39.1350630246641 Delta-E= -0.000000000049 Rises=F Damp=F
- DIIS: error= 6.10D-08 at cycle 8 NSaved= 8.
- NSaved= 8 IEnMin= 8 EnMin= -39.1350630246641 IErMin= 8 ErrMin= 6.10D-08
- ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 3.97D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.318D-04-0.612D-03 0.463D-04 0.192D-02 0.274D-02-0.175D-01
- Coeff-Com: -0.531D-01 0.107D+01
- Coeff: 0.318D-04-0.612D-03 0.463D-04 0.192D-02 0.274D-02-0.175D-01
- Coeff: -0.531D-01 0.107D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=1.21D-08 MaxDP=9.40D-08 DE=-4.86D-11 OVMax= 3.25D-07
- Cycle 9 Pass 1 IDiag 1:
- E= -39.1350630246644 Delta-E= 0.000000000000 Rises=F Damp=F
- DIIS: error= 4.54D-09 at cycle 9 NSaved= 9.
- NSaved= 9 IEnMin= 9 EnMin= -39.1350630246644 IErMin= 9 ErrMin= 4.54D-09
- ErrMax= 4.54D-09 EMaxC= 1.00D-01 BMatC= 1.31D-15 BMatP= 3.33D-13
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.204D-05 0.674D-04-0.945D-06-0.328D-03 0.604D-04 0.267D-02
- Coeff-Com: -0.609D-02-0.718D-01 0.108D+01
- Coeff: -0.204D-05 0.674D-04-0.945D-06-0.328D-03 0.604D-04 0.267D-02
- Coeff: -0.609D-02-0.718D-01 0.108D+01
- Gap= 0.149 Goal= None Shift= 0.000
- Gap= 0.149 Goal= None Shift= 0.000
- RMSDP=2.03D-09 MaxDP=1.66D-08 DE=-2.27D-13 OVMax= 1.10D-07
- SCF Done: E(UB97-1+HF-B97-1) = -39.1350630247 A.U. after 9 cycles
- Convg = 0.2033D-08 -V/T = 2.0035
- S**2 = 0.6617
- KE= 3.899745105089D+01 PE=-1.027270362101D+02 EE= 1.853013822012D+01
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.6617, after 0.0048
- Leave Link 502 at Mon Mar 30 16:48:42 2009, MaxMem= 6291456 cpu: 6.5
- (Enter /opt//g03/l701.exe)
- Compute integral first derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Mon Mar 30 16:48:42 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Mon Mar 30 16:48:42 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l703.exe)
- Compute integral first derivatives, UseDBF=F.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Leave Link 703 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 1.5
- (Enter /opt//g03/l716.exe)
- Dipole = 3.91526954D-01 4.03631730D-01-1.79827514D-01
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 -0.001508905 -0.001555775 0.000693128
- 2 1 0.000750387 0.000796902 -0.000313101
- 3 1 0.000758518 0.000758873 -0.000380027
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.001555775 RMS 0.000929126
- Leave Link 716 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Internal Forces: Max 0.001928349 RMS 0.001236570
- Search for a local minimum.
- Step number 2 out of a maximum of 100
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Update second derivatives using D2CorX and points 1 2
- Trust test= 1.51D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01
- The second derivative matrix:
- R1 R2 A1
- R1 0.33538
- R2 -0.00537 0.33536
- A1 0.02711 0.02710 0.08639
- Eigenvalues --- 0.08050 0.33589 0.34074
- RFO step: Lambda=-2.32319993D-06.
- Quartic linear search produced a step of 0.98985.
- Iteration 1 RMS(Cart)= 0.01388614 RMS(Int)= 0.00012650
- Iteration 2 RMS(Cart)= 0.00012763 RMS(Int)= 0.00000000
- Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.07756 0.00066 0.00545 -0.00151 0.00394 2.08150
- R2 2.07756 0.00066 0.00545 -0.00151 0.00394 2.08150
- A1 1.97468 -0.00193 -0.02189 -0.00228 -0.02417 1.95051
- Item Value Threshold Converged?
- Maximum Force 0.001928 0.000015 NO
- RMS Force 0.001237 0.000010 NO
- Maximum Displacement 0.011563 0.000060 NO
- RMS Displacement 0.013950 0.000040 NO
- Predicted change in Energy=-2.660642D-05
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.050492 0.011843 5.091437
- 2 1 0 1.357153 0.884559 5.689424
- 3 1 0 1.563365 -0.016003 4.117039
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.101482 0.000000
- 3 H 1.101483 1.823713 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 767.0406682 301.5429473 216.4507302
- Leave Link 202 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 34 basis functions, 52 primitive gaussians, 35 cartesian basis functions
- 4 alpha electrons 4 beta electrons
- nuclear repulsion energy 6.0552359933 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/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= 34 RedAO= T NBF= 34
- NBsUse= 34 1.00D-06 NBFU= 34
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 250 NPtTot= 67328 NUsed= 69091 NTot= 69123
- NSgBfM= 35 35 35 35.
- Leave Link 302 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Mon Mar 30 16:48:43 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l401.exe)
- SCF N**3 symmetry information disabled.
- Initial guess read from the read-write file:
- Guess basis will be translated and rotated to current coordinates.
- <S**2> of initial guess= 0.6600
- Leave Link 401 at Mon Mar 30 16:48:44 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 69090 words used for storage of precomputed grid.
- Keep R1 and R2 integrals in memory in canonical form, NReq= 2169531.
- IEnd= 90859 IEndB= 90859 NGot= 6291456 MDV= 5820954
- LenX= 5820954
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Cycle 1 Pass 1 IDiag 1:
- E= -39.1350580787017
- DIIS: error= 7.26D-04 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -39.1350580787017 IErMin= 1 ErrMin= 7.26D-04
- ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 5.61D-05
- IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03
- Coeff-Com: 0.100D+01
- Coeff-En: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.151 Goal= None Shift= 0.000
- Gap= 0.151 Goal= None Shift= 0.000
- RMSDP=2.07D-04 MaxDP=2.72D-03 OVMax= 4.72D-03
- Cycle 2 Pass 1 IDiag 1:
- E= -39.1350851121221 Delta-E= -0.000027033420 Rises=F Damp=F
- DIIS: error= 1.18D-04 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -39.1350851121221 IErMin= 2 ErrMin= 1.18D-04
- ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 5.61D-05
- IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
- Coeff-Com: -0.446D-01 0.104D+01
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.446D-01 0.104D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=5.52D-05 MaxDP=5.40D-04 DE=-2.70D-05 OVMax= 2.07D-03
- Cycle 3 Pass 1 IDiag 1:
- E= -39.1350877581218 Delta-E= -0.000002646000 Rises=F Damp=F
- DIIS: error= 8.50D-05 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -39.1350877581218 IErMin= 3 ErrMin= 8.50D-05
- ErrMax= 8.50D-05 EMaxC= 1.00D-01 BMatC= 7.12D-07 BMatP= 2.49D-06
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.355D-01 0.269D+00 0.766D+00
- Coeff: -0.355D-01 0.269D+00 0.766D+00
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.50D-05 MaxDP=2.94D-04 DE=-2.65D-06 OVMax= 9.36D-04
- Cycle 4 Pass 1 IDiag 1:
- E= -39.1350884251084 Delta-E= -0.000000666987 Rises=F Damp=F
- DIIS: error= 4.59D-05 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -39.1350884251084 IErMin= 4 ErrMin= 4.59D-05
- ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 7.12D-07
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.121D-01-0.291D+00 0.158D+00 0.112D+01
- Coeff: 0.121D-01-0.291D+00 0.158D+00 0.112D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.25D-05 MaxDP=1.46D-04 DE=-6.67D-07 OVMax= 1.04D-03
- Cycle 5 Pass 1 IDiag 1:
- E= -39.1350887760921 Delta-E= -0.000000350984 Rises=F Damp=F
- DIIS: error= 1.37D-05 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -39.1350887760921 IErMin= 5 ErrMin= 1.37D-05
- ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.20D-07
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.798D-02-0.103D+00-0.693D-01 0.107D+00 0.106D+01
- Coeff: 0.798D-02-0.103D+00-0.693D-01 0.107D+00 0.106D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=8.89D-06 MaxDP=7.07D-05 DE=-3.51D-07 OVMax= 4.16D-04
- Cycle 6 Pass 1 IDiag 1:
- E= -39.1350888151503 Delta-E= -0.000000039058 Rises=F Damp=F
- DIIS: error= 2.45D-06 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -39.1350888151503 IErMin= 6 ErrMin= 2.45D-06
- ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 2.07D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.193D-02 0.393D-01 0.104D-01-0.107D+00-0.181D+00 0.124D+01
- Coeff: -0.193D-02 0.393D-01 0.104D-01-0.107D+00-0.181D+00 0.124D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=1.56D-06 MaxDP=1.13D-05 DE=-3.91D-08 OVMax= 6.63D-05
- Cycle 7 Pass 1 IDiag 1:
- E= -39.1350888165210 Delta-E= -0.000000001371 Rises=F Damp=F
- DIIS: error= 6.46D-07 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -39.1350888165210 IErMin= 7 ErrMin= 6.46D-07
- ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 7.50D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.178D-03-0.687D-02 0.111D-02 0.279D-01-0.337D-01-0.233D+00
- Coeff-Com: 0.124D+01
- Coeff: 0.178D-03-0.687D-02 0.111D-02 0.279D-01-0.337D-01-0.233D+00
- Coeff: 0.124D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=3.57D-07 MaxDP=2.50D-06 DE=-1.37D-09 OVMax= 1.54D-05
- Cycle 8 Pass 1 IDiag 1:
- E= -39.1350888165724 Delta-E= -0.000000000051 Rises=F Damp=F
- DIIS: error= 4.74D-08 at cycle 8 NSaved= 8.
- NSaved= 8 IEnMin= 8 EnMin= -39.1350888165724 IErMin= 8 ErrMin= 4.74D-08
- ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 4.21D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.168D-04-0.232D-03 0.257D-03 0.480D-03 0.172D-02-0.343D-02
- Coeff-Com: -0.600D-01 0.106D+01
- Coeff: 0.168D-04-0.232D-03 0.257D-03 0.480D-03 0.172D-02-0.343D-02
- Coeff: -0.600D-01 0.106D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=7.40D-09 MaxDP=4.94D-08 DE=-5.14D-11 OVMax= 2.03D-07
- SCF Done: E(UB97-1+HF-B97-1) = -39.1350888166 A.U. after 8 cycles
- Convg = 0.7397D-08 -V/T = 2.0036
- S**2 = 0.6441
- KE= 3.899507123363D+01 PE=-1.027060995885D+02 EE= 1.852070354497D+01
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.6441, after 0.0045
- Leave Link 502 at Mon Mar 30 16:48:47 2009, MaxMem= 6291456 cpu: 5.9
- (Enter /opt//g03/l701.exe)
- Compute integral first derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Mon Mar 30 16:48:47 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Mon Mar 30 16:48:47 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l703.exe)
- Compute integral first derivatives, UseDBF=F.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Leave Link 703 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 1.5
- (Enter /opt//g03/l716.exe)
- Dipole = 3.96941233D-01 4.09214173D-01-1.82314700D-01
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 -0.000006185 -0.000006813 0.000002911
- 2 1 -0.000000706 0.000021289 0.000030042
- 3 1 0.000006891 -0.000014476 -0.000032953
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.000032953 RMS 0.000017614
- Leave Link 716 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Internal Forces: Max 0.000034210 RMS 0.000033312
- Search for a local minimum.
- Step number 3 out of a maximum of 100
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Update second derivatives using D2CorX and points 1 2 3
- Trust test= 9.69D-01 RLast= 2.48D-02 DXMaxT set to 3.00D-01
- The second derivative matrix:
- R1 R2 A1
- R1 0.33430
- R2 -0.00645 0.33428
- A1 0.02756 0.02755 0.09019
- Eigenvalues --- 0.08397 0.33406 0.34074
- RFO step: Lambda=-1.00152067D-08.
- Quartic linear search produced a step of -0.01063.
- Iteration 1 RMS(Cart)= 0.00023623 RMS(Int)= 0.00000002
- Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.08150 0.00003 -0.00004 0.00011 0.00007 2.08157
- R2 2.08150 0.00003 -0.00004 0.00011 0.00007 2.08157
- A1 1.95051 0.00003 0.00026 0.00007 0.00033 1.95084
- Item Value Threshold Converged?
- Maximum Force 0.000034 0.000015 NO
- RMS Force 0.000033 0.000010 NO
- Maximum Displacement 0.000243 0.000060 NO
- RMS Displacement 0.000236 0.000040 NO
- Predicted change in Energy=-8.100207D-09
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.050549 0.011902 5.091411
- 2 1 0 1.357110 0.884596 5.689552
- 3 1 0 1.563352 -0.016098 4.116937
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.101521 0.000000
- 3 H 1.101522 1.823980 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 767.3607981 301.4544797 216.4306171
- Leave Link 202 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 34 basis functions, 52 primitive gaussians, 35 cartesian basis functions
- 4 alpha electrons 4 beta electrons
- nuclear repulsion energy 6.0549921031 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/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= 34 RedAO= T NBF= 34
- NBsUse= 34 1.00D-06 NBFU= 34
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 250 NPtTot= 67328 NUsed= 69091 NTot= 69123
- NSgBfM= 35 35 35 35.
- Leave Link 302 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l401.exe)
- SCF N**3 symmetry information disabled.
- Initial guess read from the read-write file:
- Guess basis will be translated and rotated to current coordinates.
- <S**2> of initial guess= 0.6441
- Leave Link 401 at Mon Mar 30 16:48:48 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 69090 words used for storage of precomputed grid.
- Keep R1 and R2 integrals in memory in canonical form, NReq= 2169531.
- IEnd= 90859 IEndB= 90859 NGot= 6291456 MDV= 5820954
- LenX= 5820954
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Cycle 1 Pass 1 IDiag 1:
- E= -39.1350888195956
- DIIS: error= 9.11D-06 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -39.1350888195956 IErMin= 1 ErrMin= 9.11D-06
- ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.03D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.33D-06 MaxDP=2.65D-05 OVMax= 5.86D-05
- Cycle 2 Pass 1 IDiag 1:
- E= -39.1350888240028 Delta-E= -0.000000004407 Rises=F Damp=F
- DIIS: error= 1.89D-06 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -39.1350888240028 IErMin= 2 ErrMin= 1.89D-06
- ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 1.03D-08
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.143D-01 0.101D+01
- Coeff: -0.143D-01 0.101D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=8.20D-07 MaxDP=1.05D-05 DE=-4.41D-09 OVMax= 2.79D-05
- Cycle 3 Pass 1 IDiag 1:
- E= -39.1350888244318 Delta-E= -0.000000000429 Rises=F Damp=F
- DIIS: error= 1.64D-06 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -39.1350888244318 IErMin= 3 ErrMin= 1.64D-06
- ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 3.43D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.331D-01 0.424D+00 0.609D+00
- Coeff: -0.331D-01 0.424D+00 0.609D+00
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.40D-07 MaxDP=3.27D-06 DE=-4.29D-10 OVMax= 9.43D-06
- Cycle 4 Pass 1 IDiag 1:
- E= -39.1350888245538 Delta-E= -0.000000000122 Rises=F Damp=F
- DIIS: error= 6.20D-07 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -39.1350888245538 IErMin= 4 ErrMin= 6.20D-07
- ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 2.17D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.337D-02-0.285D+00-0.182D+00 0.146D+01
- Coeff: 0.337D-02-0.285D+00-0.182D+00 0.146D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=3.58D-07 MaxDP=2.80D-06 DE=-1.22D-10 OVMax= 1.63D-05
- Cycle 5 Pass 1 IDiag 1:
- E= -39.1350888246282 Delta-E= -0.000000000074 Rises=F Damp=F
- DIIS: error= 1.86D-07 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -39.1350888246282 IErMin= 5 ErrMin= 1.86D-07
- ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 2.65D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.330D-02-0.151D-01-0.781D-01-0.768D-01 0.117D+01
- Coeff: 0.330D-02-0.151D-01-0.781D-01-0.768D-01 0.117D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=1.06D-07 MaxDP=7.79D-07 DE=-7.44D-11 OVMax= 4.99D-06
- Cycle 6 Pass 1 IDiag 1:
- E= -39.1350888246342 Delta-E= -0.000000000006 Rises=F Damp=F
- DIIS: error= 5.24D-08 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -39.1350888246342 IErMin= 6 ErrMin= 5.24D-08
- ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.02D-12
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.547D-03 0.299D-01 0.777D-02-0.169D+00 0.813D-01 0.105D+01
- Coeff: -0.547D-03 0.299D-01 0.777D-02-0.169D+00 0.813D-01 0.105D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.97D-08 MaxDP=2.27D-07 DE=-6.03D-12 OVMax= 1.37D-06
- Cycle 7 Pass 1 IDiag 1:
- E= -39.1350888246346 Delta-E= 0.000000000000 Rises=F Damp=F
- DIIS: error= 8.87D-09 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -39.1350888246346 IErMin= 7 ErrMin= 8.87D-09
- ErrMax= 8.87D-09 EMaxC= 1.00D-01 BMatC= 5.34D-15 BMatP= 2.80D-13
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.242D-03 0.106D-02 0.443D-02 0.147D-01-0.630D-01-0.109D+00
- Coeff-Com: 0.115D+01
- Coeff: -0.242D-03 0.106D-02 0.443D-02 0.147D-01-0.630D-01-0.109D+00
- Coeff: 0.115D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=2.16D-09 MaxDP=1.97D-08 DE=-3.84D-13 OVMax= 6.89D-08
- SCF Done: E(UB97-1+HF-B97-1) = -39.1350888246 A.U. after 7 cycles
- Convg = 0.2161D-08 -V/T = 2.0036
- S**2 = 0.6443
- KE= 3.899494204090D+01 PE=-1.027055453239D+02 EE= 1.852052235528D+01
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.6443, after 0.0045
- Leave Link 502 at Mon Mar 30 16:48:51 2009, MaxMem= 6291456 cpu: 5.2
- (Enter /opt//g03/l701.exe)
- Compute integral first derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Mon Mar 30 16:48:51 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Mon Mar 30 16:48:51 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l703.exe)
- Compute integral first derivatives, UseDBF=F.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Leave Link 703 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 1.5
- (Enter /opt//g03/l716.exe)
- Dipole = 3.96855839D-01 4.09126138D-01-1.82275539D-01
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 -0.000000255 -0.000000600 0.000000334
- 2 1 0.000000357 0.000000383 0.000000337
- 3 1 -0.000000102 0.000000218 -0.000000672
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.000000672 RMS 0.000000399
- Leave Link 716 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Internal Forces: Max 0.000000566 RMS 0.000000462
- Search for a local minimum.
- Step number 4 out of a maximum of 100
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Update second derivatives using D2CorX and points 1 2 3 4
- Trust test= 9.95D-01 RLast= 3.46D-04 DXMaxT set to 3.00D-01
- The second derivative matrix:
- R1 R2 A1
- R1 0.33140
- R2 -0.00932 0.33143
- A1 0.02690 0.02689 0.09200
- Eigenvalues --- 0.08588 0.32822 0.34074
- RFO step: Lambda= 0.00000000D+00.
- Quartic linear search produced a step of 0.00384.
- Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000
- Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157
- R2 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158
- A1 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084
- Item Value Threshold Converged?
- Maximum Force 0.000001 0.000015 YES
- RMS Force 0.000000 0.000010 YES
- Maximum Displacement 0.000001 0.000060 YES
- RMS Displacement 0.000001 0.000040 YES
- Predicted change in Energy=-1.125148D-12
- Optimization completed.
- -- Stationary point found.
- ----------------------------
- ! Optimized Parameters !
- ! (Angstroms and Degrees) !
- -------------------------- --------------------------
- ! Name Definition Value Derivative Info. !
- --------------------------------------------------------------------------------
- ! R1 R(1,2) 1.1015 -DE/DX = 0.0 !
- ! R2 R(1,3) 1.1015 -DE/DX = 0.0 !
- ! A1 A(2,1,3) 111.7748 -DE/DX = 0.0 !
- --------------------------------------------------------------------------------
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Largest change from initial coordinates is atom 1 0.013 Angstoms.
- Leave Link 103 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.050549 0.011902 5.091411
- 2 1 0 1.357110 0.884596 5.689552
- 3 1 0 1.563352 -0.016098 4.116937
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.101521 0.000000
- 3 H 1.101522 1.823980 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 767.3607981 301.4544797 216.4306171
- Leave Link 202 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l601.exe)
- Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
- **********************************************************************
- Population analysis using the SCF density.
- **********************************************************************
- Alpha occ. eigenvalues -- -10.23797 -0.66497 -0.42500 -0.26551
- Alpha virt. eigenvalues -- -0.11551 0.02796 0.07099 0.07917 0.10866
- Alpha virt. eigenvalues -- 0.15459 0.16562 0.42179 0.44229 0.55236
- Alpha virt. eigenvalues -- 0.58779 0.58818 0.69063 1.03989 1.09380
- Alpha virt. eigenvalues -- 1.17490 1.44605 1.50842 1.63777 1.80911
- Alpha virt. eigenvalues -- 1.89331 2.07894 2.38291 2.41039 2.45753
- Alpha virt. eigenvalues -- 2.59291 2.72517 2.96987 3.65260 23.73734
- Beta occ. eigenvalues -- -10.23797 -0.66497 -0.42500 -0.26551
- Beta virt. eigenvalues -- -0.11551 0.02796 0.07099 0.07917 0.10866
- Beta virt. eigenvalues -- 0.15459 0.16562 0.42179 0.44229 0.55236
- Beta virt. eigenvalues -- 0.58779 0.58818 0.69063 1.03989 1.09380
- Beta virt. eigenvalues -- 1.17490 1.44605 1.50842 1.63777 1.80911
- Beta virt. eigenvalues -- 1.89331 2.07894 2.38291 2.41039 2.45753
- Beta virt. eigenvalues -- 2.59291 2.72517 2.96987 3.65260 23.73734
- Alpha Molecular Orbital Coefficients
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23797 -0.66497 -0.42500 -0.26551 -0.11551
- 1 1 C 1S 0.56411 -0.10825 0.00000 -0.04451 0.02219
- 2 2S 0.46305 -0.17026 0.00000 -0.07274 0.03455
- 3 2PX 0.00060 0.04676 -0.02345 -0.04814 0.21961
- 4 2PY 0.00063 0.03633 0.10240 -0.21159 -0.05413
- 5 2PZ -0.00028 -0.01468 0.17880 0.11487 0.05980
- 6 3S 0.01476 0.46322 0.00000 0.21549 -0.08524
- 7 3PX 0.00188 0.07200 -0.03378 -0.05724 0.31587
- 8 3PY 0.00157 0.04578 0.14752 -0.32773 -0.09507
- 9 3PZ -0.00065 -0.01678 0.25757 0.18020 0.09587
- 10 4S -0.00493 0.32883 0.00000 0.33824 -0.20504
- 11 4PX -0.00015 0.02962 -0.01827 -0.05249 0.42504
- 12 4PY 0.00003 0.02544 0.07979 -0.29409 -0.12158
- 13 4PZ -0.00004 -0.01069 0.13932 0.16155 0.12537
- 14 5S -0.00092 0.01153 0.00000 0.04452 -0.04301
- 15 5PX -0.00054 0.00372 -0.00030 -0.01259 0.15302
- 16 5PY -0.00062 0.00319 0.00133 -0.04792 -0.03014
- 17 5PZ 0.00029 -0.00134 0.00232 0.02579 0.03733
- 18 6D 0 0.00100 0.00688 -0.01140 0.00283 -0.01092
- 19 6D+1 -0.00072 -0.00441 0.02439 0.01214 0.00420
- 20 6D-1 0.00097 -0.00046 0.01311 -0.00285 0.00407
- 21 6D+2 -0.00080 -0.01345 -0.01275 -0.00162 0.02378
- 22 6D-2 0.00052 0.00182 0.01126 -0.02196 0.00203
- 23 2 H 1S 0.00014 0.11268 0.15043 -0.06254 0.02696
- 24 2S -0.00370 0.13840 0.22789 -0.10969 0.05696
- 25 3S 0.00295 0.00277 0.09985 -0.07323 0.03739
- 26 4PX 0.00064 -0.00451 -0.00995 -0.00090 0.02170
- 27 4PY 0.00179 -0.01373 -0.01074 -0.00903 -0.01281
- 28 4PZ 0.00127 -0.01341 -0.00348 0.01769 0.00048
- 29 3 H 1S 0.00014 0.11268 -0.15043 -0.06254 0.02696
- 30 2S -0.00370 0.13840 -0.22789 -0.10969 0.05696
- 31 3S 0.00295 0.00277 -0.09985 -0.07323 0.03740
- 32 4PX 0.00108 -0.00854 0.01157 0.00157 0.01981
- 33 4PY -0.00010 0.00388 0.00365 -0.01979 -0.00455
- 34 4PZ -0.00202 0.01734 -0.00890 -0.00110 0.01490
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02796 0.07099 0.07917 0.10866
- 1 1 C 1S 0.03993 0.00000 -0.01637 -0.02053
- 2 2S 0.06530 0.00000 -0.02637 -0.03219
- 3 2PX -0.03752 0.01029 0.00534 -0.12069
- 4 2PY -0.03478 -0.04495 -0.08892 0.02178
- 5 2PZ 0.01500 -0.07848 0.05162 -0.02830
- 6 3S -0.18617 0.00000 0.06468 0.07038
- 7 3PX -0.07992 0.01543 0.01372 -0.14313
- 8 3PY -0.07753 -0.06742 -0.09713 0.03395
- 9 3PZ 0.03392 -0.11772 0.05743 -0.03821
- 10 4S -0.69500 -0.00001 0.38185 0.51553
- 11 4PX -0.08173 0.03507 0.02532 -0.40592
- 12 4PY -0.06709 -0.15321 -0.32659 0.11434
- 13 4PZ 0.02771 -0.26752 0.19036 -0.11870
- 14 5S 1.55310 0.00000 -0.24104 -0.05880
- 15 5PX 0.33678 -0.14430 0.09145 1.19757
- 16 5PY 0.30151 0.63026 1.03738 0.00937
- 17 5PZ -0.12853 1.10050 -0.58211 0.15167
- 18 6D 0 -0.00598 0.01024 -0.00005 0.00457
- 19 6D+1 0.00614 -0.01718 0.00485 -0.00081
- 20 6D-1 -0.00591 -0.01069 -0.00037 -0.00453
- 21 6D+2 0.00562 0.01021 0.00207 -0.01271
- 22 6D-2 -0.00610 -0.00755 -0.00779 -0.00274
- 23 2 H 1S -0.01007 -0.02969 -0.01752 -0.02220
- 24 2S 0.10447 0.04313 -0.01273 -0.03355
- 25 3S -0.21137 -0.21105 -0.16523 -0.31324
- 26 4PX 0.00190 0.00049 0.00287 -0.00017
- 27 4PY 0.00663 0.00491 0.00572 0.00465
- 28 4PZ 0.00560 0.00665 -0.00013 0.00015
- 29 3 H 1S -0.01007 0.02969 -0.01751 -0.02220
- 30 2S 0.10448 -0.04313 -0.01273 -0.03355
- 31 3S -0.21137 0.21107 -0.16523 -0.31319
- 32 4PX 0.00368 -0.00232 0.00341 0.00039
- 33 4PY -0.00116 0.00310 0.00336 0.00223
- 34 4PZ -0.00800 0.00732 -0.00425 -0.00406
- Beta Molecular Orbital Coefficients.
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23797 -0.66497 -0.42500 -0.26551 -0.11551
- 1 1 C 1S 0.56411 -0.10825 0.00000 0.04451 0.02219
- 2 2S 0.46305 -0.17026 0.00000 0.07274 0.03455
- 3 2PX 0.00062 0.03325 -0.02345 0.23248 -0.09968
- 4 2PY 0.00063 0.04615 0.10240 0.07771 0.17776
- 5 2PZ -0.00028 -0.02207 0.17880 -0.01402 -0.11488
- 6 3S 0.01476 0.46322 0.00000 -0.21549 -0.08524
- 7 3PX 0.00146 0.03962 -0.03378 0.36310 -0.16297
- 8 3PY 0.00187 0.06929 0.14752 0.10560 0.25270
- 9 3PZ -0.00088 -0.03449 0.25757 -0.01286 -0.16610
- 10 4S -0.00493 0.32883 0.00000 -0.33824 -0.20504
- 11 4PX 0.00006 0.02382 -0.01827 0.32562 -0.21207
- 12 4PY -0.00012 0.02965 0.07979 0.09572 0.34113
- 13 4PZ 0.00008 -0.01386 0.13932 -0.01212 -0.22319
- 14 5S -0.00092 0.01153 0.00000 -0.04452 -0.04301
- 15 5PX -0.00062 0.00298 -0.00030 0.05236 -0.06083
- 16 5PY -0.00057 0.00373 0.00133 0.01903 0.12517
- 17 5PZ 0.00025 -0.00174 0.00232 -0.00404 -0.07967
- 18 6D 0 0.00082 0.00127 -0.01936 -0.00026 -0.00024
- 19 6D+1 -0.00068 -0.00328 0.01659 -0.01266 0.00205
- 20 6D-1 0.00135 0.01111 0.01658 -0.00244 -0.01796
- 21 6D+2 -0.00007 0.00908 -0.01514 -0.00869 -0.01914
- 22 6D-2 0.00065 0.00575 0.00565 0.02016 -0.00545
- 23 2 H 1S 0.00014 0.11268 0.15043 0.06254 0.02696
- 24 2S -0.00370 0.13840 0.22789 0.10969 0.05695
- 25 3S 0.00295 0.00277 0.09985 0.07323 0.03739
- 26 4PX 0.00060 -0.00246 -0.00551 0.01769 -0.01253
- 27 4PY 0.00182 -0.01522 -0.01397 -0.00317 0.01206
- 28 4PZ 0.00125 -0.01228 -0.00105 -0.00851 -0.01825
- 29 3 H 1S 0.00014 0.11268 -0.15043 0.06254 0.02696
- 30 2S -0.00370 0.13840 -0.22789 0.10969 0.05696
- 31 3S 0.00295 0.00277 -0.09985 0.07323 0.03739
- 32 4PX 0.00103 -0.00649 0.00714 0.01523 -0.01442
- 33 4PY -0.00006 0.00239 0.00687 0.00760 0.02031
- 34 4PZ -0.00204 0.01846 -0.01133 0.01029 -0.00383
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02796 0.07099 0.07917 0.10866
- 1 1 C 1S 0.03993 0.00000 -0.01637 -0.02053
- 2 2S 0.06530 0.00000 -0.02637 -0.03219
- 3 2PX -0.03309 0.01029 -0.10213 0.04571
- 4 2PY -0.03800 -0.04495 -0.01087 -0.09908
- 5 2PZ 0.01743 -0.07848 -0.00717 0.06274
- 6 3S -0.18617 0.00000 0.06468 0.07038
- 7 3PX -0.07439 0.01543 -0.11293 0.06346
- 8 3PY -0.08155 -0.06742 -0.00514 -0.11609
- 9 3PZ 0.03695 -0.11771 -0.01186 0.07481
- 10 4S -0.69500 0.00001 0.38185 0.51555
- 11 4PX -0.06219 0.03507 -0.37611 0.20051
- 12 4PY -0.08128 -0.15321 -0.03503 -0.32609
- 13 4PZ 0.03840 -0.26752 -0.02925 0.21304
- 14 5S 1.55309 0.00000 -0.24104 -0.05879
- 15 5PX 0.28479 -0.14430 1.16486 -0.19694
- 16 5PY 0.33928 0.63027 0.25776 1.02218
- 17 5PZ -0.15696 1.10049 0.00511 -0.61125
- 18 6D 0 -0.00476 0.01330 0.00023 -0.00155
- 19 6D+1 0.00589 -0.01419 0.00480 0.00043
- 20 6D-1 -0.00842 -0.01203 -0.00096 0.00808
- 21 6D+2 0.00074 0.01113 0.00093 0.01187
- 22 6D-2 -0.00695 -0.00539 -0.00799 0.00154
- 23 2 H 1S -0.01007 -0.02969 -0.01751 -0.02220
- 24 2S 0.10447 0.04313 -0.01273 -0.03355
- 25 3S -0.21137 -0.21107 -0.16523 -0.31322
- 26 4PX 0.00174 -0.00013 0.00435 0.00362
- 27 4PY 0.00674 0.00535 0.00464 0.00190
- 28 4PZ 0.00551 0.00631 0.00068 0.00223
- 29 3 H 1S -0.01007 0.02969 -0.01752 -0.02220
- 30 2S 0.10447 -0.04313 -0.01273 -0.03355
- 31 3S -0.21136 0.21105 -0.16523 -0.31325
- 32 4PX 0.00352 -0.00170 0.00489 0.00417
- 33 4PY -0.00104 0.00265 0.00228 -0.00052
- 34 4PZ -0.00808 0.00766 -0.00344 -0.00199
- ALPHA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33192
- 2 2S 0.28288 0.24869
- 3 2PX -0.00258 -0.00418 0.00505
- 4 2PY 0.00584 0.00950 0.00948 0.05658
- 5 2PZ -0.00368 -0.00599 -0.01041 -0.00653 0.04538
- 6 3S -0.05141 -0.08770 0.01129 -0.02876 0.01795
- 7 3PX -0.00419 -0.00723 0.00692 0.01127 -0.01367
- 8 3PY 0.01052 0.01677 0.01446 0.08611 -0.01194
- 9 3PZ -0.00657 -0.01055 -0.01550 -0.01236 0.06700
- 10 4S -0.05343 -0.08287 -0.00091 -0.05962 0.03403
- 11 4PX -0.00095 -0.00129 0.00434 0.01031 -0.00973
- 12 4PY 0.01035 0.01708 0.01348 0.07132 -0.01989
- 13 4PZ -0.00605 -0.00995 -0.01154 -0.02030 0.04362
- 14 5S -0.00375 -0.00563 -0.00160 -0.00900 0.00495
- 15 5PX -0.00015 0.00003 0.00079 0.00277 -0.00155
- 16 5PY 0.00144 0.00265 0.00242 0.01039 -0.00531
- 17 5PZ -0.00084 -0.00152 -0.00136 -0.00527 0.00340
- 18 6D 0 -0.00031 -0.00091 0.00045 -0.00151 -0.00181
- 19 6D+1 -0.00047 -0.00046 -0.00136 -0.00023 0.00582
- 20 6D-1 0.00073 0.00074 -0.00019 0.00193 0.00202
- 21 6D+2 0.00108 0.00204 -0.00025 -0.00145 -0.00227
- 22 6D-2 0.00107 0.00153 0.00088 0.00587 -0.00054
- 23 2 H 1S -0.00933 -0.01457 0.00475 0.03273 0.01806
- 24 2S -0.01219 -0.01730 0.00641 0.05157 0.02612
- 25 3S 0.00462 0.00622 0.00132 0.02582 0.00940
- 26 4PX 0.00089 0.00113 0.00007 -0.00099 -0.00182
- 27 4PY 0.00290 0.00382 0.00005 0.00031 -0.00276
- 28 4PZ 0.00138 0.00158 -0.00140 -0.00459 0.00161
- 29 3 H 1S -0.00933 -0.01457 0.01181 0.00192 -0.03573
- 30 2S -0.01219 -0.01730 0.01709 0.00490 -0.05538
- 31 3S 0.00462 0.00622 0.00600 0.00537 -0.02631
- 32 4PX 0.00146 0.00184 -0.00075 0.00054 0.00237
- 33 4PY 0.00041 0.00074 0.00105 0.00470 -0.00168
- 34 4PZ -0.00297 -0.00381 0.00107 -0.00005 -0.00197
- 6 7 8 9 10
- 6 3S 0.26123
- 7 3PX 0.02104 0.00960
- 8 3PY -0.04940 0.01707 0.13127
- 9 3PZ 0.03105 -0.02022 -0.02183 0.09909
- 10 4S 0.22514 0.00431 -0.09581 0.05544 0.22256
- 11 4PX 0.00240 0.00575 0.01586 -0.01466 -0.00802
- 12 4PY -0.05159 0.01597 0.10932 -0.03287 -0.09111
- 13 4PZ 0.02986 -0.01472 -0.03288 0.06517 0.05113
- 14 5S 0.01492 -0.00172 -0.01407 0.00783 0.01885
- 15 5PX -0.00100 0.00100 0.00425 -0.00241 -0.00303
- 16 5PY -0.00886 0.00293 0.01605 -0.00835 -0.01516
- 17 5PZ 0.00494 -0.00165 -0.00817 0.00527 0.00828
- 18 6D 0 0.00381 0.00072 -0.00229 -0.00254 0.00321
- 19 6D+1 0.00056 -0.00184 -0.00058 0.00855 0.00266
- 20 6D-1 -0.00081 -0.00031 0.00285 0.00287 -0.00112
- 21 6D+2 -0.00659 -0.00045 -0.00197 -0.00335 -0.00497
- 22 6D-2 -0.00388 0.00101 0.00894 -0.00109 -0.00683
- 23 2 H 1S 0.03872 0.00661 0.04785 0.02559 0.01590
- 24 2S 0.04042 0.00854 0.07590 0.03661 0.00843
- 25 3S -0.01445 0.00102 0.03886 0.01247 -0.02387
- 26 4PX -0.00227 0.00006 -0.00138 -0.00265 -0.00179
- 27 4PY -0.00828 -0.00011 0.00075 -0.00416 -0.00758
- 28 4PZ -0.00238 -0.00186 -0.00692 0.00252 0.00157
- 29 3 H 1S 0.03872 0.01677 0.00346 -0.05191 0.01590
- 30 2S 0.04042 0.02393 0.00866 -0.08078 0.00843
- 31 3S -0.01445 0.00777 0.00940 -0.03896 -0.02387
- 32 4PX -0.00360 -0.00109 0.00080 0.00341 -0.00228
- 33 4PY -0.00247 0.00129 0.00720 -0.00269 -0.00542
- 34 4PZ 0.00776 0.00161 -0.00016 -0.00278 0.00534
- 11 12 13 14 15
- 11 4PX 0.00397
- 12 4PY 0.01473 0.09350
- 13 4PZ -0.01134 -0.03666 0.04562
- 14 5S -0.00200 -0.01280 0.00707 0.00212
- 15 5PX 0.00078 0.00377 -0.00212 -0.00052 0.00017
- 16 5PY 0.00259 0.01428 -0.00759 -0.00210 0.00061
- 17 5PZ -0.00144 -0.00743 0.00450 0.00113 -0.00033
- 18 6D 0 0.00026 -0.00157 -0.00120 0.00020 -0.00001
- 19 6D+1 -0.00121 -0.00174 0.00541 0.00049 -0.00018
- 20 6D-1 -0.00010 0.00187 0.00137 -0.00013 0.00003
- 21 6D+2 -0.00008 -0.00088 -0.00189 -0.00023 -0.00003
- 22 6D-2 0.00100 0.00740 -0.00200 -0.00096 0.00028
- 23 2 H 1S 0.00387 0.03326 0.00965 -0.00149 0.00116
- 24 2S 0.00569 0.05396 0.01255 -0.00328 0.00183
- 25 3S 0.00210 0.02957 0.00205 -0.00323 0.00090
- 26 4PX 0.00010 -0.00064 -0.00148 -0.00009 0.00000
- 27 4PY 0.00026 0.00145 -0.00281 -0.00056 0.00006
- 28 4PZ -0.00126 -0.00582 0.00252 0.00063 -0.00027
- 29 3 H 1S 0.00937 0.00925 -0.03226 -0.00149 0.00125
- 30 2S 0.01402 0.01760 -0.05095 -0.00328 0.00197
- 31 3S 0.00575 0.01364 -0.02577 -0.00323 0.00096
- 32 4PX -0.00055 0.00025 0.00196 -0.00003 -0.00006
- 33 4PY 0.00109 0.00621 -0.00273 -0.00084 0.00026
- 34 4PZ 0.00073 0.00005 -0.00160 0.00015 0.00008
- 16 17 18 19 20
- 16 5PY 0.00231
- 17 5PZ -0.00124 0.00067
- 18 6D 0 -0.00013 0.00004 0.00019
- 19 6D+1 -0.00056 0.00038 -0.00027 0.00076
- 20 6D-1 0.00015 -0.00004 -0.00016 0.00029 0.00018
- 21 6D+2 0.00002 -0.00005 0.00005 -0.00027 -0.00016
- 22 6D-2 0.00107 -0.00054 -0.00018 0.00000 0.00021
- 23 2 H 1S 0.00356 -0.00141 -0.00112 0.00241 0.00210
- 24 2S 0.00600 -0.00249 -0.00196 0.00362 0.00323
- 25 3S 0.00365 -0.00166 -0.00132 0.00153 0.00152
- 26 4PX 0.00002 -0.00004 0.00008 -0.00023 -0.00013
- 27 4PY 0.00037 -0.00024 0.00000 -0.00031 -0.00011
- 28 4PZ -0.00090 0.00047 0.00000 0.00019 -0.00009
- 29 3 H 1S 0.00316 -0.00211 0.00231 -0.00493 -0.00184
- 30 2S 0.00540 -0.00354 0.00324 -0.00750 -0.00274
- 31 3S 0.00338 -0.00212 0.00095 -0.00334 -0.00110
- 32 4PX -0.00009 0.00008 -0.00019 0.00034 0.00015
- 33 4PY 0.00097 -0.00051 -0.00007 -0.00017 0.00010
- 34 4PZ 0.00010 -0.00007 0.00022 -0.00031 -0.00012
- 21 22 23 24 25
- 21 6D+2 0.00035
- 22 6D-2 -0.00013 0.00061
- 23 2 H 1S -0.00333 0.00327 0.03924
- 24 2S -0.00459 0.00523 0.05674 0.08314
- 25 3S -0.00119 0.00274 0.01991 0.03116 0.01535
- 26 4PX 0.00019 -0.00010 -0.00195 -0.00280 -0.00094
- 27 4PY 0.00033 0.00005 -0.00260 -0.00336 -0.00044
- 28 4PZ 0.00020 -0.00045 -0.00314 -0.00459 -0.00168
- 29 3 H 1S 0.00050 -0.00012 -0.00602 -0.01183 -0.01013
- 30 2S 0.00122 0.00009 -0.01183 -0.02073 -0.01435
- 31 3S 0.00135 0.00049 -0.01013 -0.01435 -0.00459
- 32 4PX -0.00004 0.00008 0.00068 0.00128 0.00102
- 33 4PY -0.00007 0.00048 0.00222 0.00354 0.00182
- 34 4PZ -0.00012 -0.00005 0.00068 0.00050 -0.00077
- 26 27 28 29 30
- 26 4PX 0.00012
- 27 4PY 0.00018 0.00039
- 28 4PZ 0.00008 0.00006 0.00051
- 29 3 H 1S 0.00105 0.00063 -0.00209 0.03924
- 30 2S 0.00174 0.00153 -0.00301 0.05674 0.08314
- 31 3S 0.00105 0.00170 -0.00098 0.01991 0.03116
- 32 4PX -0.00008 -0.00002 0.00010 -0.00280 -0.00400
- 33 4PY -0.00004 0.00009 -0.00042 0.00113 0.00188
- 34 4PZ 0.00001 -0.00014 -0.00022 0.00336 0.00456
- 31 32 33 34
- 31 3S 0.01535
- 32 4PX -0.00129 0.00021
- 33 4PY 0.00110 -0.00002 0.00042
- 34 4PZ 0.00101 -0.00026 0.00006 0.00039
- BETA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33192
- 2 2S 0.28288 0.24869
- 3 2PX 0.00710 0.01154 0.05570
- 4 2PY -0.00118 -0.00191 0.01720 0.01866
- 5 2PZ 0.00161 0.00261 -0.00819 0.01620 0.03265
- 6 3S -0.05141 -0.08770 -0.03469 0.00464 -0.00721
- 7 3PX 0.01270 0.02034 0.08652 0.02659 -0.01200
- 8 3PY -0.00174 -0.00325 0.02340 0.02651 0.02337
- 9 3PZ 0.00266 0.00453 -0.01018 0.02378 0.04699
- 10 4S -0.05343 -0.08287 -0.06770 -0.01111 -0.00251
- 11 4PX 0.01195 0.01966 0.07692 0.02453 -0.00836
- 12 4PY 0.00098 0.00186 0.02137 0.01698 0.01227
- 13 4PZ 0.00100 0.00151 -0.00654 0.01269 0.02539
- 14 5S -0.00375 -0.00563 -0.00997 -0.00293 0.00037
- 15 5PX 0.00166 0.00302 0.01228 0.00417 -0.00085
- 16 5PY 0.00012 0.00049 0.00452 0.00179 -0.00011
- 17 5PZ 0.00015 0.00012 -0.00105 -0.00016 0.00051
- 18 6D 0 0.00031 0.00014 0.00044 -0.00194 -0.00349
- 19 6D+1 -0.00059 -0.00068 -0.00344 0.00056 0.00322
- 20 6D-1 -0.00055 -0.00144 -0.00059 0.00202 0.00275
- 21 6D+2 -0.00141 -0.00221 -0.00136 -0.00181 -0.00279
- 22 6D-2 0.00064 0.00079 0.00475 0.00241 0.00060
- 23 2 H 1S -0.00933 -0.01457 0.01476 0.02546 0.02353
- 24 2S -0.01219 -0.01730 0.02476 0.03825 0.03616
- 25 3S 0.00462 0.00622 0.01478 0.01604 0.01676
- 26 4PX 0.00139 0.00198 0.00416 0.00070 -0.00118
- 27 4PY 0.00253 0.00320 -0.00091 -0.00238 -0.00212
- 28 4PZ 0.00166 0.00205 -0.00236 -0.00133 0.00020
- 29 3 H 1S -0.00933 -0.01457 0.02181 -0.00535 -0.03026
- 30 2S -0.01219 -0.01730 0.03544 -0.00843 -0.04534
- 31 3S 0.00462 0.00622 0.01946 -0.00440 -0.01894
- 32 4PX 0.00196 0.00269 0.00316 0.00162 0.00121
- 33 4PY 0.00004 0.00012 0.00168 0.00140 0.00107
- 34 4PZ -0.00269 -0.00334 0.00327 0.00049 -0.00258
- 6 7 8 9 10
- 6 3S 0.26123
- 7 3PX -0.05987 0.13455
- 8 3PY 0.00937 0.03611 0.03772
- 9 3PZ -0.01322 -0.01474 0.03425 0.06770
- 10 4S 0.22514 -0.10979 -0.01294 -0.00699 0.22256
- 11 4PX -0.05913 0.11980 0.03334 -0.00972 -0.10231
- 12 4PY -0.00690 0.03324 0.02393 0.01830 -0.02263
- 13 4PZ -0.00381 -0.00966 0.01831 0.03652 -0.00046
- 14 5S 0.01492 -0.01571 -0.00390 0.00018 0.01885
- 15 5PX -0.00991 0.01914 0.00569 -0.00085 -0.01673
- 16 5PY -0.00238 0.00701 0.00246 -0.00003 -0.00521
- 17 5PZ 0.00007 -0.00161 -0.00020 0.00071 0.00079
- 18 6D 0 0.00066 0.00061 -0.00279 -0.00503 0.00050
- 19 6D+1 0.00120 -0.00529 0.00088 0.00455 0.00321
- 20 6D-1 0.00569 -0.00100 0.00296 0.00392 0.00447
- 21 6D+2 0.00608 -0.00228 -0.00252 -0.00410 0.00593
- 22 6D-2 -0.00167 0.00736 0.00336 0.00100 -0.00493
- 23 2 H 1S 0.03872 0.02209 0.03660 0.03406 0.01590
- 24 2S 0.04042 0.03761 0.05478 0.05252 0.00843
- 25 3S -0.01445 0.02333 0.02266 0.02468 -0.02387
- 26 4PX -0.00494 0.00651 0.00089 -0.00156 -0.00680
- 27 4PY -0.00634 -0.00128 -0.00345 -0.00303 -0.00394
- 28 4PZ -0.00384 -0.00354 -0.00190 0.00026 -0.00117
- 29 3 H 1S 0.03872 0.03225 -0.00778 -0.04344 0.01590
- 30 2S 0.04042 0.05301 -0.01245 -0.06488 0.00843
- 31 3S -0.01445 0.03008 -0.00680 -0.02676 -0.02387
- 32 4PX -0.00627 0.00503 0.00221 0.00187 -0.00729
- 33 4PY -0.00053 0.00262 0.00198 0.00159 -0.00178
- 34 4PZ 0.00630 0.00485 0.00069 -0.00369 0.00260
- 11 12 13 14 15
- 11 4PX 0.10693
- 12 4PY 0.03042 0.01641
- 13 4PZ -0.00682 0.00955 0.01975
- 14 5S -0.01422 -0.00392 0.00038 0.00212
- 15 5PX 0.01713 0.00508 -0.00072 -0.00230 0.00275
- 16 5PY 0.00626 0.00204 -0.00010 -0.00080 0.00101
- 17 5PZ -0.00140 -0.00025 0.00040 0.00016 -0.00022
- 18 6D 0 0.00030 -0.00153 -0.00271 0.00003 0.00000
- 19 6D+1 -0.00450 0.00001 0.00251 0.00053 -0.00068
- 20 6D-1 -0.00083 0.00142 0.00218 0.00024 -0.00010
- 21 6D+2 -0.00234 -0.00177 -0.00213 0.00049 -0.00042
- 22 6D-2 0.00660 0.00255 0.00046 -0.00083 0.00107
- 23 2 H 1S 0.02030 0.02133 0.01864 -0.00149 0.00356
- 24 2S 0.03485 0.03279 0.02850 -0.00328 0.00609
- 25 3S 0.02209 0.01506 0.01298 -0.00323 0.00381
- 26 4PX 0.00580 0.00118 -0.00095 -0.00082 0.00092
- 27 4PY -0.00114 -0.00187 -0.00170 -0.00004 -0.00021
- 28 4PZ -0.00304 -0.00126 0.00013 0.00024 -0.00048
- 29 3 H 1S 0.02580 -0.00268 -0.02328 -0.00149 0.00366
- 30 2S 0.04318 -0.00358 -0.03500 -0.00328 0.00623
- 31 3S 0.02573 -0.00088 -0.01484 -0.00323 0.00387
- 32 4PX 0.00467 0.00183 0.00090 -0.00075 0.00078
- 33 4PY 0.00241 0.00135 0.00083 -0.00031 0.00040
- 34 4PZ 0.00400 0.00063 -0.00196 -0.00024 0.00060
- 16 17 18 19 20
- 16 5PY 0.00038
- 17 5PZ -0.00008 0.00002
- 18 6D 0 -0.00003 -0.00005 0.00038
- 19 6D+1 -0.00023 0.00010 -0.00032 0.00045
- 20 6D-1 0.00002 0.00003 -0.00030 0.00027 0.00041
- 21 6D+2 -0.00015 -0.00002 0.00031 -0.00017 -0.00013
- 22 6D-2 0.00041 -0.00008 -0.00011 -0.00018 0.00011
- 23 2 H 1S 0.00181 -0.00010 -0.00278 0.00133 0.00359
- 24 2S 0.00291 -0.00016 -0.00427 0.00194 0.00504
- 25 3S 0.00154 -0.00007 -0.00195 0.00072 0.00151
- 26 4PX 0.00032 -0.00008 0.00010 -0.00031 -0.00016
- 27 4PY -0.00014 0.00001 0.00025 -0.00014 -0.00039
- 28 4PZ -0.00021 0.00005 0.00001 0.00013 -0.00013
- 29 3 H 1S 0.00141 -0.00080 0.00304 -0.00366 -0.00139
- 30 2S 0.00230 -0.00121 0.00456 -0.00562 -0.00251
- 31 3S 0.00127 -0.00053 0.00192 -0.00260 -0.00180
- 32 4PX 0.00027 -0.00003 -0.00015 -0.00005 0.00001
- 33 4PY 0.00016 -0.00002 -0.00013 0.00001 0.00012
- 34 4PZ 0.00025 -0.00010 0.00024 -0.00038 -0.00001
- 21 22 23 24 25
- 21 6D+2 0.00039
- 22 6D-2 -0.00021 0.00047
- 23 2 H 1S -0.00180 0.00276 0.03924
- 24 2S -0.00315 0.00429 0.05674 0.08314
- 25 3S -0.00212 0.00206 0.01991 0.03116 0.01535
- 26 4PX -0.00009 0.00031 0.00000 0.00034 0.00074
- 27 4PY 0.00010 -0.00023 -0.00401 -0.00564 -0.00166
- 28 4PZ -0.00002 -0.00025 -0.00207 -0.00288 -0.00076
- 29 3 H 1S 0.00276 0.00106 -0.00602 -0.01183 -0.01013
- 30 2S 0.00375 0.00172 -0.01183 -0.02073 -0.01435
- 31 3S 0.00090 0.00093 -0.01013 -0.01435 -0.00459
- 32 4PX -0.00030 0.00031 0.00129 0.00239 0.00181
- 33 4PY -0.00015 0.00021 0.00178 0.00273 0.00125
- 34 4PZ 0.00025 0.00025 0.00102 0.00111 -0.00033
- 26 27 28 29 30
- 26 4PX 0.00035
- 27 4PY 0.00006 0.00044
- 28 4PZ -0.00011 0.00023 0.00023
- 29 3 H 1S 0.00166 0.00019 -0.00176 0.03924
- 30 2S 0.00285 0.00072 -0.00240 0.05674 0.08314
- 31 3S 0.00184 0.00113 -0.00055 0.01991 0.03116
- 32 4PX 0.00025 -0.00005 -0.00006 -0.00085 -0.00086
- 33 4PY 0.00009 -0.00016 -0.00010 -0.00029 -0.00040
- 34 4PZ 0.00020 -0.00016 -0.00030 0.00443 0.00627
- 31 32 33 34
- 31 3S 0.01535
- 32 4PX 0.00039 0.00033
- 33 4PY -0.00012 0.00015 0.00011
- 34 4PZ 0.00193 -0.00005 0.00004 0.00058
- Full Mulliken population analysis:
- 1 2 3 4 5
- 1 1 C 1S 0.66384
- 2 2S 0.49699 0.49739
- 3 2PX 0.00000 0.00000 0.06076
- 4 2PY 0.00000 0.00000 0.00000 0.07523
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07803
- 6 3S -0.03384 -0.07346 0.00000 0.00000 0.00000
- 7 3PX 0.00000 0.00000 0.05878 0.00000 0.00000
- 8 3PY 0.00000 0.00000 0.00000 0.07086 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07171
- 10 4S -0.01643 -0.03102 0.00000 0.00000 0.00000
- 11 4PX 0.00000 0.00000 0.01790 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.00000 0.01945 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01520
- 14 5S -0.00049 -0.00088 0.00000 0.00000 0.00000
- 15 5PX 0.00000 0.00000 0.00075 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00000 0.00070 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00022
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S -0.00020 -0.00028 0.00055 0.00467 0.00229
- 24 2S -0.00176 -0.00299 0.00150 0.01233 0.00586
- 25 3S 0.00073 0.00117 0.00030 0.00221 0.00095
- 26 4PX -0.00005 -0.00009 0.00025 0.00003 0.00018
- 27 4PY -0.00036 -0.00056 0.00007 0.00032 0.00082
- 28 4PZ -0.00014 -0.00020 0.00022 0.00099 -0.00005
- 29 3 H 1S -0.00020 -0.00028 0.00158 0.00001 0.00591
- 30 2S -0.00176 -0.00299 0.00424 0.00002 0.01543
- 31 3S 0.00073 0.00117 0.00079 0.00000 0.00267
- 32 4PX -0.00013 -0.00021 0.00001 0.00001 0.00057
- 33 4PY 0.00000 0.00000 0.00001 0.00054 0.00001
- 34 4PZ -0.00042 -0.00064 0.00070 0.00000 0.00098
- 6 7 8 9 10
- 6 3S 0.52245
- 7 3PX 0.00000 0.14416
- 8 3PY 0.00000 0.00000 0.16899
- 9 3PZ 0.00000 0.00000 0.00000 0.16679
- 10 4S 0.34883 0.00000 0.00000 0.00000 0.44513
- 11 4PX 0.00000 0.08204 0.00000 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.08707 0.00000 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.06645 0.00000
- 14 5S 0.01224 0.00000 0.00000 0.00000 0.02920
- 15 5PX 0.00000 0.00456 0.00000 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00419 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00135 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.01405 0.00302 0.02528 0.01224 0.00837
- 24 2S 0.03378 0.00626 0.05043 0.02357 0.00968
- 25 3S -0.01328 0.00158 0.01136 0.00470 -0.03595
- 26 4PX 0.00077 0.00139 0.00007 0.00043 0.00052
- 27 4PY 0.00442 0.00021 0.00043 0.00208 0.00200
- 28 4PZ 0.00129 0.00055 0.00255 0.00018 -0.00005
- 29 3 H 1S 0.01405 0.00862 0.00004 0.03187 0.00837
- 30 2S 0.03378 0.01745 0.00005 0.06277 0.00968
- 31 3S -0.01328 0.00411 -0.00002 0.01355 -0.03595
- 32 4PX 0.00175 0.00046 0.00002 0.00146 0.00098
- 33 4PY -0.00003 0.00003 0.00242 0.00002 -0.00004
- 34 4PZ 0.00475 0.00178 -0.00001 0.00169 0.00154
- 11 12 13 14 15
- 11 4PX 0.11090
- 12 4PY 0.00000 0.10991
- 13 4PZ 0.00000 0.00000 0.06537
- 14 5S 0.00000 0.00000 0.00000 0.00423
- 15 5PX 0.01169 0.00000 0.00000 0.00000 0.00292
- 16 5PY 0.00000 0.01066 0.00000 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00320 0.00000 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00252 0.01618 0.00575 -0.00052 0.00019
- 24 2S 0.00712 0.04334 0.01406 -0.00289 0.00074
- 25 3S 0.00333 0.01750 0.00404 -0.00496 0.00061
- 26 4PX 0.00149 -0.00003 0.00011 0.00001 0.00011
- 27 4PY 0.00006 -0.00004 0.00056 0.00002 0.00000
- 28 4PZ 0.00019 0.00089 0.00050 -0.00002 0.00000
- 29 3 H 1S 0.00613 -0.00006 0.01839 -0.00052 0.00034
- 30 2S 0.01679 -0.00022 0.04794 -0.00289 0.00129
- 31 3S 0.00725 -0.00016 0.01778 -0.00496 0.00105
- 32 4PX 0.00088 0.00001 0.00034 0.00002 0.00008
- 33 4PY 0.00001 0.00208 0.00001 0.00000 0.00000
- 34 4PZ 0.00057 0.00000 -0.00017 0.00000 0.00001
- 16 17 18 19 20
- 16 5PY 0.00269
- 17 5PZ 0.00000 0.00070
- 18 6D 0 0.00000 0.00000 0.00056
- 19 6D+1 0.00000 0.00000 0.00000 0.00121
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00059
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00063 -0.00012 0.00009 0.00040 0.00171
- 24 2S 0.00238 -0.00048 0.00010 0.00039 0.00165
- 25 3S 0.00192 -0.00044 0.00001 0.00003 0.00011
- 26 4PX 0.00000 0.00000 -0.00001 -0.00009 0.00004
- 27 4PY 0.00002 0.00000 -0.00004 0.00007 0.00009
- 28 4PZ 0.00002 0.00005 0.00000 0.00000 -0.00001
- 29 3 H 1S -0.00002 0.00038 0.00146 0.00247 -0.00005
- 30 2S -0.00007 0.00142 0.00141 0.00251 -0.00005
- 31 3S -0.00006 0.00110 0.00010 0.00021 -0.00001
- 32 4PX 0.00000 0.00000 0.00011 -0.00004 0.00000
- 33 4PY 0.00013 0.00000 0.00000 0.00000 -0.00008
- 34 4PZ 0.00000 -0.00001 0.00000 0.00017 0.00000
- 21 22 23 24 25
- 21 6D+2 0.00073
- 22 6D-2 0.00000 0.00108
- 23 2 H 1S 0.00099 0.00093 0.07848
- 24 2S 0.00099 0.00097 0.08016 0.16627
- 25 3S 0.00008 0.00009 0.01488 0.04917 0.03069
- 26 4PX 0.00002 0.00005 0.00000 0.00000 0.00000
- 27 4PY -0.00003 0.00002 0.00000 0.00000 0.00000
- 28 4PZ 0.00003 0.00010 0.00000 0.00000 0.00000
- 29 3 H 1S 0.00025 -0.00001 -0.00001 -0.00078 -0.00245
- 30 2S 0.00025 -0.00001 -0.00078 -0.00599 -0.00895
- 31 3S 0.00002 0.00000 -0.00245 -0.00895 -0.00499
- 32 4PX -0.00004 0.00000 0.00000 -0.00004 -0.00004
- 33 4PY 0.00000 0.00013 0.00003 0.00033 0.00020
- 34 4PZ 0.00002 0.00000 0.00002 0.00015 -0.00012
- 26 27 28 29 30
- 26 4PX 0.00047
- 27 4PY 0.00000 0.00083
- 28 4PZ 0.00000 0.00000 0.00073
- 29 3 H 1S 0.00000 -0.00001 0.00005 0.07848
- 30 2S 0.00006 -0.00012 0.00050 0.08016 0.16627
- 31 3S 0.00004 -0.00018 0.00017 0.01488 0.04917
- 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
- 33 4PY 0.00000 0.00000 0.00002 0.00000 0.00000
- 34 4PZ 0.00000 0.00001 0.00003 0.00000 0.00000
- 31 32 33 34
- 31 3S 0.03069
- 32 4PX 0.00000 0.00054
- 33 4PY 0.00000 0.00000 0.00053
- 34 4PZ 0.00000 0.00000 0.00000 0.00096
- Gross orbital populations:
- TOTAL ALPHA BETA SPIN
- 1 1 C 1S 1.10649 0.55324 0.55324 0.00000
- 2 2S 0.88312 0.44156 0.44156 0.00000
- 3 2PX 0.14841 0.01325 0.13516 -0.12191
- 4 2PY 0.18735 0.13931 0.04804 0.09128
- 5 2PZ 0.20079 0.11571 0.08508 0.03063
- 6 3S 0.85826 0.42913 0.42913 0.00000
- 7 3PX 0.33500 0.02962 0.30537 -0.27575
- 8 3PY 0.42373 0.31510 0.10864 0.20646
- 9 3PZ 0.46087 0.26508 0.19579 0.06929
- 10 4S 0.74485 0.37243 0.37243 0.00000
- 11 4PX 0.26886 0.01799 0.25087 -0.23287
- 12 4PY 0.30656 0.24046 0.06610 0.17436
- 13 4PZ 0.25953 0.15903 0.10051 0.05852
- 14 5S 0.02759 0.01380 0.01380 0.00000
- 15 5PX 0.02436 0.00189 0.02247 -0.02058
- 16 5PY 0.02320 0.01930 0.00390 0.01541
- 17 5PZ 0.00738 0.00627 0.00110 0.00517
- 18 6D 0 0.00378 0.00155 0.00223 -0.00069
- 19 6D+1 0.00733 0.00430 0.00302 0.00128
- 20 6D-1 0.00399 0.00145 0.00255 -0.00110
- 21 6D+2 0.00330 0.00175 0.00155 0.00020
- 22 6D-2 0.00336 0.00183 0.00153 0.00030
- 23 2 H 1S 0.26903 0.13452 0.13452 0.00000
- 24 2S 0.48735 0.24367 0.24368 0.00000
- 25 3S 0.07449 0.03724 0.03724 0.00000
- 26 4PX 0.00576 0.00126 0.00450 -0.00325
- 27 4PY 0.01070 0.00560 0.00510 0.00050
- 28 4PZ 0.00862 0.00568 0.00293 0.00275
- 29 3 H 1S 0.26903 0.13452 0.13452 0.00000
- 30 2S 0.48735 0.24368 0.24368 0.00000
- 31 3S 0.07449 0.03724 0.03724 0.00000
- 32 4PX 0.00673 0.00223 0.00449 -0.00226
- 33 4PY 0.00635 0.00499 0.00136 0.00362
- 34 4PZ 0.01200 0.00532 0.00668 -0.00136
- Condensed to atoms (all electrons):
- 1 2 3
- 1 C 5.639485 0.324312 0.324312
- 2 H 0.324312 0.565883 -0.034249
- 3 H 0.324312 -0.034249 0.565884
- Mulliken atomic charges:
- 1
- 1 C -0.288108
- 2 H 0.144054
- 3 H 0.144054
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3
- 1 C 0.000001 0.000000 0.000000
- 2 H 0.000000 0.000000 0.000000
- 3 H 0.000000 0.000000 0.000000
- Mulliken atomic spin densities:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken spin densities= 0.00000
- Electronic spatial extent (au): <R**2>= 791.8594
- Charge= 0.0000 electrons
- Dipole moment (field-independent basis, Debye):
- X= 1.0087 Y= 1.0399 Z= -0.4633 Tot= 1.5210
- Quadrupole moment (field-independent basis, Debye-Ang):
- XX= -5.6210 YY= -7.6559 ZZ= -11.6849
- XY= 0.4711 XZ= 4.8799 YZ= 5.7477
- Traceless Quadrupole moment (field-independent basis, Debye-Ang):
- XX= 2.6996 YY= 0.6647 ZZ= -3.3643
- XY= 0.4711 XZ= 4.8799 YZ= 5.7477
- Octapole moment (field-independent basis, Debye-Ang**2):
- XXX= -21.8000 YYY= -0.6802 ZZZ= -142.5970 XYY= -8.2195
- XXY= -0.5351 XXZ= -28.6411 XZZ= 16.3820 YZZ= 31.4095
- YYZ= -38.4800 XYZ= 3.0354
- Hexadecapole moment (field-independent basis, Debye-Ang**3):
- XXXX= -61.4397 YYYY= -13.3558 ZZZZ= -1345.0983 XXXY= -3.6700
- XXXZ= -109.6311 YYYX= -2.1310 YYYZ= -3.9040 ZZZX= 4.4558
- ZZZY= 169.3919 XXYY= -13.0591 XXZZ= -157.4585 YYZZ= -197.8786
- XXYZ= -2.1339 YYXZ= -40.7411 ZZXY= 18.0660
- N-N= 6.054992103082D+00 E-N=-1.027055452856D+02 KE= 3.899494204090D+01
- Orbital energies and kinetic energies (alpha):
- 1 2
- 1 O -10.23797 15.99643
- 2 O -0.66497 1.32038
- 3 O -0.42500 0.99879
- 4 O -0.26551 1.18187
- 5 V -0.11551 0.93828
- 6 V 0.02796 0.31598
- 7 V 0.07099 0.22976
- 8 V 0.07917 0.27150
- 9 V 0.10866 0.37236
- Orbital energies and kinetic energies (beta):
- 1 2
- 1 O -10.23797 15.99643
- 2 O -0.66497 1.32039
- 3 O -0.42500 0.99879
- 4 O -0.26551 1.18187
- 5 V -0.11551 0.93829
- 6 V 0.02796 0.31598
- 7 V 0.07099 0.22976
- 8 V 0.07917 0.27150
- 9 V 0.10866 0.37236
- Total kinetic energy from orbitals= 3.899494204090D+01
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) 0.00000 -0.00125 -0.00045 -0.00042
- 2 H(1) 0.00000 -0.00021 -0.00007 -0.00007
- 3 H(1) 0.00000 0.00006 0.00002 0.00002
- --------------------------------------------------------
- Center ---- Spin Dipole Couplings ----
- 3XX-RR 3YY-RR 3ZZ-RR
- --------------------------------------------------------
- 1 Atom -1.241628 0.929628 0.312000
- 2 Atom -0.038499 0.016245 0.022254
- 3 Atom -0.032082 0.036600 -0.004518
- --------------------------------------------------------
- XY XZ YZ
- --------------------------------------------------------
- 1 Atom -0.189134 -0.054511 -0.557236
- 2 Atom 0.002796 0.009807 -0.020890
- 3 Atom -0.013548 -0.012905 -0.010787
- --------------------------------------------------------
- ---------------------------------------------------------------------------------
- Anisotropic Spin Dipole Couplings in Principal Axis System
- ---------------------------------------------------------------------------------
- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
- Baa -1.2652 -169.784 -60.583 -56.634 0.9921 0.1035 0.0708
- 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1131 0.4938 0.8622
- Bcc 1.2652 169.784 60.583 56.634 -0.0542 0.8634 -0.5016
-
- Baa -0.0408 -21.745 -7.759 -7.253 0.9746 -0.1177 -0.1907
- 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2123 0.7574 0.6174
- Bcc 0.0408 21.745 7.759 7.253 0.0718 -0.6422 0.7632
-
- Baa -0.0408 -21.745 -7.759 -7.253 0.8993 0.2109 0.3831
- 3 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.4118 0.1140 0.9041
- Bcc 0.0408 21.745 7.759 7.253 -0.1470 0.9708 -0.1894
-
- ---------------------------------------------------------------------------------
- No NMR shielding tensors so no spin-rotation constants.
- Leave Link 601 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 0.4
- (Enter /opt//g03/l9999.exe)
- 1\1\GINC-MICHELANGELO\FOpt\UB971\6-311+G(d,p)\C1H2\SS663\30-Mar-2009\0
- \\#p uB971/6-311+G(d,p) opt=(Tight, NewEstmFC, MaxCyc = 200) freq #GFI
- nput Population=Regular #Integral(Grid=UltraFine) Guess=Mix NoSymmetry
- \\#NewComb uB971/6-311+G(d,p)\\0,1\C,1.0505485779,0.0119019876,5.09141
- 07037\H,1.3571096299,0.8845962389,5.6895521485\H,1.5633517922,-0.01609
- 82265,4.1169371479\\Version=AM64L-G03RevE.01\HF=-39.1350888\S2=0.64434
- 1\S2-1=0.\S2A=0.004487\RMSD=2.161e-09\RMSF=3.992e-07\Thermal=0.\Dipole
- =0.3968558,0.4091261,-0.1822755\PG=CS [SG(C1H2)]\\@
- THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS
- IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.
- Leave Link 9999 at Mon Mar 30 16:48:52 2009, MaxMem= 6291456 cpu: 0.0
- Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds.
- File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1
- Normal termination of Gaussian 03 at Mon Mar 30 16:48:52 2009.
- (Enter /opt//g03/l1.exe)
- Link1: Proceeding to internal job step number 2.
- ---------------------------------------------------------------------
- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB971/6-311+G(d,p) Freq
- ---------------------------------------------------------------------
- 1/6=200,7=10,10=4,29=7,30=1,38=1,40=1,46=1/1,3;
- 2/15=1,40=1/2;
- 3/5=4,6=6,7=111,11=2,16=1,24=10,25=1,30=1,70=2,71=2,74=-20,75=5/1,2,3;
- 4/5=1,7=2/1;
- 5/5=2,38=6/2;
- 8/6=4,10=90,11=11/1;
- 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
- 10/6=1,31=1/2;
- 6/18=1,28=1/1;
- 7/8=1,10=1,25=1,30=1/1,2,3,16;
- 1/6=200,10=4,30=1,46=1/3;
- 99//99;
- Leave Link 1 at Mon Mar 30 16:48:53 2009, MaxMem= 0 cpu: 0.1
- (Enter /opt//g03/l101.exe)
- ---------------------------
- #NewComb uB971/6-311+G(d,p)
- ---------------------------
- Redundant internal coordinates taken from checkpoint file:
- /scratch/Gau-7848.chk
- Charge = 0 Multiplicity = 1
- C,0,1.0505485779,0.0119019876,5.0914107037
- H,0,1.3571096299,0.8845962389,5.6895521485
- H,0,1.5633517922,-0.0160982265,4.1169371479
- Recover connectivity data from disk.
- Isotopes and Nuclear Properties:
- (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
- in nuclear magnetons)
- Atom 1 2 3
- IAtWgt= 12 1 1
- AtmWgt= 12.0000000 1.0078250 1.0078250
- NucSpn= 0 1 1
- AtZEff= -3.6000000 -1.0000000 -1.0000000
- NQMom= 0.0000000 0.0000000 0.0000000
- NMagM= 0.0000000 2.7928460 2.7928460
- Leave Link 101 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Initialization pass.
- ----------------------------
- ! Initial Parameters !
- ! (Angstroms and Degrees) !
- -------------------------- --------------------------
- ! Name Definition Value Derivative Info. !
- --------------------------------------------------------------------------------
- ! R1 R(1,2) 1.1015 calculate D2E/DX2 analytically !
- ! R2 R(1,3) 1.1015 calculate D2E/DX2 analytically !
- ! A1 A(2,1,3) 111.7748 calculate D2E/DX2 analytically !
- --------------------------------------------------------------------------------
- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
- Number of steps in this run= 2 maximum allowed number of steps= 2.
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 1.050549 0.011902 5.091411
- 2 1 0 1.357110 0.884596 5.689552
- 3 1 0 1.563352 -0.016098 4.116937
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3
- 1 C 0.000000
- 2 H 1.101521 0.000000
- 3 H 1.101522 1.823980 0.000000
- Symmetry turned off by external request.
- Stoichiometry CH2
- Framework group CS[SG(CH2)]
- Deg. of freedom 3
- Full point group CS
- Rotational constants (GHZ): 767.3607981 301.4544797 216.4306171
- Leave Link 202 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.1
- (Enter /opt//g03/l301.exe)
- Standard basis: 6-311+G(d,p) (5D, 7F)
- AO basis set in the form of general basis input:
- 1 0
- S 6 1.00 0.000000000000
- 0.4563240000D+04 0.1966650249D-02
- 0.6820240000D+03 0.1523060193D-01
- 0.1549730000D+03 0.7612690966D-01
- 0.4445530000D+02 0.2608010331D+00
- 0.1302900000D+02 0.6164620782D+00
- 0.1827730000D+01 0.2210060280D+00
- SP 3 1.00 0.000000000000
- 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01
- 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00
- 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00
- SP 1 1.00 0.000000000000
- 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01
- SP 1 1.00 0.000000000000
- 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01
- D 1 1.00 0.000000000000
- 0.6260000000D+00 0.1000000000D+01
- ****
- 2 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- 3 0
- S 3 1.00 0.000000000000
- 0.3386500000D+02 0.2549381454D-01
- 0.5094790000D+01 0.1903731086D+00
- 0.1158790000D+01 0.8521614860D+00
- S 1 1.00 0.000000000000
- 0.3258400000D+00 0.1000000000D+01
- S 1 1.00 0.000000000000
- 0.1027410000D+00 0.1000000000D+01
- P 1 1.00 0.000000000000
- 0.7500000000D+00 0.1000000000D+01
- ****
- Integral buffers will be 131072 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned off.
- 34 basis functions, 52 primitive gaussians, 35 cartesian basis functions
- 4 alpha electrons 4 beta electrons
- nuclear repulsion energy 6.0549921031 Hartrees.
- IExCor=1614 DFT=T Ex=B97-1+HF Corr=B97-1 ExCW=0 ScaHFX= 0.210000
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/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= 34 RedAO= T NBF= 34
- NBsUse= 34 1.00D-06 NBFU= 34
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0.
- NRdTot= 250 NPtTot= 67328 NUsed= 69091 NTot= 69123
- NSgBfM= 35 35 35 35.
- Leave Link 302 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l401.exe)
- Initial guess read from the checkpoint file:
- /scratch/Gau-7848.chk
- Guess basis will be translated and rotated to current coordinates.
- <S**2> of initial guess= 0.6443
- Leave Link 401 at Mon Mar 30 16:48:53 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l502.exe)
- UHF open shell SCF:
- 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.
- Using DIIS extrapolation, IDIIS= 1040.
- Two-electron integral symmetry not used.
- 69090 words used for storage of precomputed grid.
- Keep R1 and R2 integrals in memory in canonical form, NReq= 2169531.
- IEnd= 90859 IEndB= 90859 NGot= 6291456 MDV= 5820954
- LenX= 5820954
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Cycle 1 Pass 1 IDiag 1:
- E= -39.1350888246346
- DIIS: error= 9.93D-10 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -39.1350888246346 IErMin= 1 ErrMin= 9.93D-10
- ErrMax= 9.93D-10 EMaxC= 1.00D-01 BMatC= 1.24D-16 BMatP= 1.24D-16
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.150 Goal= None Shift= 0.000
- Gap= 0.150 Goal= None Shift= 0.000
- RMSDP=3.92D-10 MaxDP=4.02D-09 OVMax= 1.27D-08
- SCF Done: E(UB97-1+HF-B97-1) = -39.1350888246 A.U. after 1 cycles
- Convg = 0.3918D-09 -V/T = 2.0036
- S**2 = 0.6443
- KE= 3.899494205273D+01 PE=-1.027055452974D+02 EE= 1.852052231699D+01
- Annihilation of the first spin contaminant:
- S**2 before annihilation 0.6443, after 0.0045
- Leave Link 502 at Mon Mar 30 16:48:54 2009, MaxMem= 6291456 cpu: 0.8
- (Enter /opt//g03/l801.exe)
- Range of M.O.s used for correlation: 1 34
- NBasis= 34 NAE= 4 NBE= 4 NFC= 0 NFV= 0
- NROrb= 34 NOA= 4 NOB= 4 NVA= 30 NVB= 30
- Leave Link 801 at Mon Mar 30 16:48:54 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l1101.exe)
- Using compressed storage, NAtomX= 3.
- Will process 4 centers per pass.
- Leave Link 1101 at Mon Mar 30 16:48:54 2009, MaxMem= 6291456 cpu: 0.2
- (Enter /opt//g03/l1102.exe)
- Use density number 0.
- Symmetrizing basis deriv contribution to polar:
- IMax=3 JMax=2 DiffMx= 0.00D+00
- Leave Link 1102 at Mon Mar 30 16:48:54 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l1110.exe)
- Forming Gx(P) for the SCF density, NAtomX= 3.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Do as many integral derivatives as possible in FoFDir.
- G2DrvN: MDV= 6291430.
- G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- FoFDir/FoFCou used for L=0 through L=2.
- Leave Link 1110 at Mon Mar 30 16:48:58 2009, MaxMem= 6291456 cpu: 7.6
- (Enter /opt//g03/l1002.exe)
- Minotr: UHF wavefunction.
- DoAtom=TTT
- Direct CPHF calculation.
- Solving linear equations simultaneously.
- Differentiating once with respect to electric field.
- with respect to dipole field.
- Differentiating once with respect to nuclear coordinates.
- Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
- Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
- NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
- MDV= 6291427 using IRadAn= 1.
- Generate precomputed XC quadrature information.
- Store integrals in memory, NReq= 1218802.
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- There are 12 degrees of freedom in the 1st order CPHF.
- 9 vectors were produced by pass 0.
- AX will form 9 AO Fock derivatives at one time.
- 9 vectors were produced by pass 1.
- 9 vectors were produced by pass 2.
- 9 vectors were produced by pass 3.
- 9 vectors were produced by pass 4.
- 9 vectors were produced by pass 5.
- 5 vectors were produced by pass 6.
- 2 vectors were produced by pass 7.
- Inv2: IOpt= 1 Iter= 1 AM= 1.20D-15 Conv= 1.00D-12.
- Inverted reduced A of dimension 61 with in-core refinement.
- FullF1: Do perturbations 1 to 12.
- Isotropic polarizability for W= 0.000000 12.79 Bohr**3.
- End of Minotr Frequency-dependent properties file 721 does not exist.
- Leave Link 1002 at Mon Mar 30 16:49:01 2009, MaxMem= 6291456 cpu: 5.7
- (Enter /opt//g03/l601.exe)
- Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
- **********************************************************************
- Population analysis using the SCF density.
- **********************************************************************
- Alpha occ. eigenvalues -- -10.23797 -0.66497 -0.42500 -0.26551
- Alpha virt. eigenvalues -- -0.11551 0.02796 0.07099 0.07917 0.10866
- Alpha virt. eigenvalues -- 0.15459 0.16562 0.42179 0.44229 0.55236
- Alpha virt. eigenvalues -- 0.58779 0.58818 0.69063 1.03989 1.09380
- Alpha virt. eigenvalues -- 1.17490 1.44605 1.50842 1.63777 1.80911
- Alpha virt. eigenvalues -- 1.89331 2.07894 2.38291 2.41039 2.45753
- Alpha virt. eigenvalues -- 2.59291 2.72517 2.96987 3.65260 23.73734
- Beta occ. eigenvalues -- -10.23797 -0.66497 -0.42500 -0.26551
- Beta virt. eigenvalues -- -0.11551 0.02796 0.07099 0.07917 0.10866
- Beta virt. eigenvalues -- 0.15459 0.16562 0.42179 0.44229 0.55236
- Beta virt. eigenvalues -- 0.58779 0.58818 0.69063 1.03989 1.09380
- Beta virt. eigenvalues -- 1.17490 1.44605 1.50842 1.63777 1.80911
- Beta virt. eigenvalues -- 1.89331 2.07894 2.38291 2.41039 2.45753
- Beta virt. eigenvalues -- 2.59291 2.72517 2.96987 3.65260 23.73734
- Alpha Molecular Orbital Coefficients
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23797 -0.66497 -0.42500 -0.26551 -0.11551
- 1 1 C 1S 0.56411 -0.10825 0.00000 -0.04451 0.02219
- 2 2S 0.46305 -0.17026 0.00000 -0.07274 0.03455
- 3 2PX 0.00060 0.04676 -0.02345 -0.04814 0.21961
- 4 2PY 0.00063 0.03633 0.10240 -0.21159 -0.05413
- 5 2PZ -0.00028 -0.01468 0.17880 0.11487 0.05980
- 6 3S 0.01476 0.46322 0.00000 0.21549 -0.08524
- 7 3PX 0.00188 0.07200 -0.03378 -0.05724 0.31587
- 8 3PY 0.00157 0.04578 0.14752 -0.32773 -0.09507
- 9 3PZ -0.00065 -0.01678 0.25757 0.18020 0.09587
- 10 4S -0.00493 0.32883 0.00000 0.33824 -0.20504
- 11 4PX -0.00015 0.02962 -0.01827 -0.05249 0.42504
- 12 4PY 0.00003 0.02544 0.07979 -0.29409 -0.12158
- 13 4PZ -0.00004 -0.01069 0.13932 0.16155 0.12537
- 14 5S -0.00092 0.01153 0.00000 0.04452 -0.04301
- 15 5PX -0.00054 0.00372 -0.00030 -0.01259 0.15302
- 16 5PY -0.00062 0.00319 0.00133 -0.04792 -0.03014
- 17 5PZ 0.00029 -0.00134 0.00232 0.02579 0.03733
- 18 6D 0 0.00100 0.00688 -0.01140 0.00283 -0.01092
- 19 6D+1 -0.00072 -0.00441 0.02439 0.01214 0.00420
- 20 6D-1 0.00097 -0.00046 0.01311 -0.00285 0.00407
- 21 6D+2 -0.00080 -0.01345 -0.01275 -0.00162 0.02378
- 22 6D-2 0.00052 0.00182 0.01126 -0.02196 0.00203
- 23 2 H 1S 0.00014 0.11268 0.15043 -0.06254 0.02696
- 24 2S -0.00370 0.13840 0.22789 -0.10969 0.05696
- 25 3S 0.00295 0.00277 0.09985 -0.07323 0.03739
- 26 4PX 0.00064 -0.00451 -0.00995 -0.00090 0.02170
- 27 4PY 0.00179 -0.01373 -0.01074 -0.00903 -0.01281
- 28 4PZ 0.00127 -0.01341 -0.00348 0.01769 0.00048
- 29 3 H 1S 0.00014 0.11268 -0.15043 -0.06254 0.02696
- 30 2S -0.00370 0.13840 -0.22789 -0.10969 0.05696
- 31 3S 0.00295 0.00277 -0.09985 -0.07323 0.03740
- 32 4PX 0.00108 -0.00854 0.01157 0.00157 0.01981
- 33 4PY -0.00010 0.00388 0.00365 -0.01979 -0.00455
- 34 4PZ -0.00202 0.01734 -0.00890 -0.00110 0.01490
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02796 0.07099 0.07917 0.10866
- 1 1 C 1S 0.03993 0.00000 -0.01637 -0.02053
- 2 2S 0.06530 0.00000 -0.02637 -0.03219
- 3 2PX -0.03752 0.01029 0.00534 -0.12069
- 4 2PY -0.03478 -0.04495 -0.08892 0.02178
- 5 2PZ 0.01500 -0.07848 0.05162 -0.02830
- 6 3S -0.18617 0.00000 0.06468 0.07038
- 7 3PX -0.07992 0.01543 0.01372 -0.14313
- 8 3PY -0.07753 -0.06742 -0.09713 0.03395
- 9 3PZ 0.03392 -0.11772 0.05743 -0.03821
- 10 4S -0.69500 -0.00001 0.38185 0.51553
- 11 4PX -0.08173 0.03507 0.02532 -0.40592
- 12 4PY -0.06709 -0.15321 -0.32659 0.11434
- 13 4PZ 0.02771 -0.26752 0.19036 -0.11870
- 14 5S 1.55310 0.00000 -0.24104 -0.05880
- 15 5PX 0.33678 -0.14430 0.09145 1.19757
- 16 5PY 0.30151 0.63026 1.03738 0.00937
- 17 5PZ -0.12853 1.10050 -0.58211 0.15167
- 18 6D 0 -0.00598 0.01024 -0.00005 0.00457
- 19 6D+1 0.00614 -0.01718 0.00485 -0.00081
- 20 6D-1 -0.00591 -0.01069 -0.00037 -0.00453
- 21 6D+2 0.00562 0.01021 0.00207 -0.01271
- 22 6D-2 -0.00610 -0.00755 -0.00779 -0.00274
- 23 2 H 1S -0.01007 -0.02969 -0.01752 -0.02220
- 24 2S 0.10447 0.04313 -0.01273 -0.03355
- 25 3S -0.21137 -0.21105 -0.16523 -0.31324
- 26 4PX 0.00190 0.00049 0.00287 -0.00017
- 27 4PY 0.00663 0.00491 0.00572 0.00465
- 28 4PZ 0.00560 0.00665 -0.00013 0.00015
- 29 3 H 1S -0.01007 0.02969 -0.01751 -0.02220
- 30 2S 0.10448 -0.04313 -0.01273 -0.03355
- 31 3S -0.21137 0.21107 -0.16523 -0.31319
- 32 4PX 0.00368 -0.00232 0.00341 0.00039
- 33 4PY -0.00116 0.00310 0.00336 0.00223
- 34 4PZ -0.00800 0.00732 -0.00425 -0.00406
- Beta Molecular Orbital Coefficients.
- 1 2 3 4 5
- O O O O V
- EIGENVALUES -- -10.23797 -0.66497 -0.42500 -0.26551 -0.11551
- 1 1 C 1S 0.56411 -0.10825 0.00000 0.04451 0.02219
- 2 2S 0.46305 -0.17026 0.00000 0.07274 0.03455
- 3 2PX 0.00062 0.03325 -0.02345 0.23248 -0.09968
- 4 2PY 0.00063 0.04615 0.10240 0.07771 0.17776
- 5 2PZ -0.00028 -0.02207 0.17880 -0.01402 -0.11488
- 6 3S 0.01476 0.46322 0.00000 -0.21549 -0.08524
- 7 3PX 0.00146 0.03962 -0.03378 0.36310 -0.16297
- 8 3PY 0.00187 0.06929 0.14752 0.10560 0.25270
- 9 3PZ -0.00088 -0.03449 0.25757 -0.01286 -0.16610
- 10 4S -0.00493 0.32883 0.00000 -0.33824 -0.20504
- 11 4PX 0.00006 0.02382 -0.01827 0.32562 -0.21207
- 12 4PY -0.00012 0.02965 0.07979 0.09572 0.34113
- 13 4PZ 0.00008 -0.01386 0.13932 -0.01212 -0.22319
- 14 5S -0.00092 0.01153 0.00000 -0.04452 -0.04301
- 15 5PX -0.00062 0.00298 -0.00030 0.05236 -0.06083
- 16 5PY -0.00057 0.00373 0.00133 0.01903 0.12517
- 17 5PZ 0.00025 -0.00174 0.00232 -0.00404 -0.07967
- 18 6D 0 0.00082 0.00127 -0.01936 -0.00026 -0.00024
- 19 6D+1 -0.00068 -0.00328 0.01659 -0.01266 0.00205
- 20 6D-1 0.00135 0.01111 0.01658 -0.00244 -0.01796
- 21 6D+2 -0.00007 0.00908 -0.01514 -0.00869 -0.01914
- 22 6D-2 0.00065 0.00575 0.00565 0.02016 -0.00545
- 23 2 H 1S 0.00014 0.11268 0.15043 0.06254 0.02696
- 24 2S -0.00370 0.13840 0.22789 0.10969 0.05695
- 25 3S 0.00295 0.00277 0.09985 0.07323 0.03739
- 26 4PX 0.00060 -0.00246 -0.00551 0.01769 -0.01253
- 27 4PY 0.00182 -0.01522 -0.01397 -0.00317 0.01206
- 28 4PZ 0.00125 -0.01228 -0.00105 -0.00851 -0.01825
- 29 3 H 1S 0.00014 0.11268 -0.15043 0.06254 0.02696
- 30 2S -0.00370 0.13840 -0.22789 0.10969 0.05696
- 31 3S 0.00295 0.00277 -0.09985 0.07323 0.03739
- 32 4PX 0.00103 -0.00649 0.00714 0.01523 -0.01442
- 33 4PY -0.00006 0.00239 0.00687 0.00760 0.02031
- 34 4PZ -0.00204 0.01846 -0.01133 0.01029 -0.00383
- 6 7 8 9
- V V V V
- EIGENVALUES -- 0.02796 0.07099 0.07917 0.10866
- 1 1 C 1S 0.03993 0.00000 -0.01637 -0.02053
- 2 2S 0.06530 0.00000 -0.02637 -0.03219
- 3 2PX -0.03309 0.01029 -0.10213 0.04571
- 4 2PY -0.03800 -0.04495 -0.01087 -0.09908
- 5 2PZ 0.01743 -0.07848 -0.00717 0.06274
- 6 3S -0.18617 0.00000 0.06468 0.07038
- 7 3PX -0.07439 0.01543 -0.11293 0.06346
- 8 3PY -0.08155 -0.06742 -0.00514 -0.11609
- 9 3PZ 0.03695 -0.11771 -0.01186 0.07481
- 10 4S -0.69500 0.00001 0.38185 0.51555
- 11 4PX -0.06219 0.03507 -0.37611 0.20051
- 12 4PY -0.08128 -0.15321 -0.03503 -0.32609
- 13 4PZ 0.03840 -0.26752 -0.02925 0.21304
- 14 5S 1.55309 0.00000 -0.24104 -0.05879
- 15 5PX 0.28479 -0.14430 1.16486 -0.19694
- 16 5PY 0.33928 0.63027 0.25776 1.02218
- 17 5PZ -0.15696 1.10049 0.00511 -0.61125
- 18 6D 0 -0.00476 0.01330 0.00023 -0.00155
- 19 6D+1 0.00589 -0.01419 0.00480 0.00043
- 20 6D-1 -0.00842 -0.01203 -0.00096 0.00808
- 21 6D+2 0.00074 0.01113 0.00093 0.01187
- 22 6D-2 -0.00695 -0.00539 -0.00799 0.00154
- 23 2 H 1S -0.01007 -0.02969 -0.01751 -0.02220
- 24 2S 0.10447 0.04313 -0.01273 -0.03355
- 25 3S -0.21137 -0.21107 -0.16523 -0.31322
- 26 4PX 0.00174 -0.00013 0.00435 0.00362
- 27 4PY 0.00674 0.00535 0.00464 0.00190
- 28 4PZ 0.00551 0.00631 0.00068 0.00223
- 29 3 H 1S -0.01007 0.02969 -0.01752 -0.02220
- 30 2S 0.10447 -0.04313 -0.01273 -0.03355
- 31 3S -0.21136 0.21105 -0.16523 -0.31325
- 32 4PX 0.00352 -0.00170 0.00489 0.00417
- 33 4PY -0.00104 0.00265 0.00228 -0.00052
- 34 4PZ -0.00808 0.00766 -0.00344 -0.00199
- ALPHA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33192
- 2 2S 0.28288 0.24869
- 3 2PX -0.00258 -0.00418 0.00505
- 4 2PY 0.00584 0.00950 0.00948 0.05658
- 5 2PZ -0.00368 -0.00599 -0.01041 -0.00653 0.04538
- 6 3S -0.05141 -0.08770 0.01129 -0.02876 0.01795
- 7 3PX -0.00419 -0.00723 0.00692 0.01127 -0.01367
- 8 3PY 0.01052 0.01677 0.01446 0.08611 -0.01194
- 9 3PZ -0.00657 -0.01055 -0.01550 -0.01236 0.06700
- 10 4S -0.05343 -0.08287 -0.00091 -0.05962 0.03403
- 11 4PX -0.00095 -0.00129 0.00434 0.01031 -0.00973
- 12 4PY 0.01035 0.01708 0.01348 0.07132 -0.01989
- 13 4PZ -0.00605 -0.00995 -0.01154 -0.02030 0.04362
- 14 5S -0.00375 -0.00563 -0.00160 -0.00900 0.00495
- 15 5PX -0.00015 0.00003 0.00079 0.00277 -0.00155
- 16 5PY 0.00144 0.00265 0.00242 0.01039 -0.00531
- 17 5PZ -0.00084 -0.00152 -0.00136 -0.00527 0.00340
- 18 6D 0 -0.00031 -0.00091 0.00045 -0.00151 -0.00181
- 19 6D+1 -0.00047 -0.00046 -0.00136 -0.00023 0.00582
- 20 6D-1 0.00073 0.00074 -0.00019 0.00193 0.00202
- 21 6D+2 0.00108 0.00204 -0.00025 -0.00145 -0.00227
- 22 6D-2 0.00107 0.00153 0.00088 0.00587 -0.00054
- 23 2 H 1S -0.00933 -0.01457 0.00475 0.03273 0.01806
- 24 2S -0.01219 -0.01730 0.00641 0.05157 0.02612
- 25 3S 0.00462 0.00622 0.00132 0.02582 0.00940
- 26 4PX 0.00089 0.00113 0.00007 -0.00099 -0.00182
- 27 4PY 0.00290 0.00382 0.00005 0.00031 -0.00276
- 28 4PZ 0.00138 0.00158 -0.00140 -0.00459 0.00161
- 29 3 H 1S -0.00933 -0.01457 0.01181 0.00192 -0.03573
- 30 2S -0.01219 -0.01730 0.01709 0.00490 -0.05538
- 31 3S 0.00462 0.00622 0.00600 0.00537 -0.02631
- 32 4PX 0.00146 0.00184 -0.00075 0.00054 0.00237
- 33 4PY 0.00041 0.00074 0.00105 0.00470 -0.00168
- 34 4PZ -0.00297 -0.00381 0.00107 -0.00005 -0.00197
- 6 7 8 9 10
- 6 3S 0.26123
- 7 3PX 0.02104 0.00960
- 8 3PY -0.04940 0.01707 0.13127
- 9 3PZ 0.03105 -0.02022 -0.02183 0.09909
- 10 4S 0.22514 0.00431 -0.09581 0.05544 0.22256
- 11 4PX 0.00240 0.00575 0.01586 -0.01466 -0.00802
- 12 4PY -0.05159 0.01597 0.10932 -0.03287 -0.09111
- 13 4PZ 0.02986 -0.01472 -0.03288 0.06517 0.05113
- 14 5S 0.01492 -0.00172 -0.01407 0.00783 0.01885
- 15 5PX -0.00100 0.00100 0.00425 -0.00241 -0.00303
- 16 5PY -0.00886 0.00293 0.01605 -0.00835 -0.01516
- 17 5PZ 0.00494 -0.00165 -0.00817 0.00527 0.00828
- 18 6D 0 0.00381 0.00072 -0.00229 -0.00254 0.00321
- 19 6D+1 0.00056 -0.00184 -0.00058 0.00855 0.00266
- 20 6D-1 -0.00081 -0.00031 0.00285 0.00287 -0.00112
- 21 6D+2 -0.00659 -0.00045 -0.00197 -0.00335 -0.00497
- 22 6D-2 -0.00388 0.00101 0.00894 -0.00109 -0.00683
- 23 2 H 1S 0.03872 0.00661 0.04785 0.02559 0.01590
- 24 2S 0.04042 0.00854 0.07590 0.03661 0.00843
- 25 3S -0.01445 0.00102 0.03886 0.01247 -0.02387
- 26 4PX -0.00227 0.00006 -0.00138 -0.00265 -0.00179
- 27 4PY -0.00828 -0.00011 0.00075 -0.00416 -0.00758
- 28 4PZ -0.00238 -0.00186 -0.00692 0.00252 0.00157
- 29 3 H 1S 0.03872 0.01677 0.00346 -0.05191 0.01590
- 30 2S 0.04042 0.02393 0.00866 -0.08078 0.00843
- 31 3S -0.01445 0.00777 0.00940 -0.03896 -0.02387
- 32 4PX -0.00360 -0.00109 0.00080 0.00341 -0.00228
- 33 4PY -0.00247 0.00129 0.00720 -0.00269 -0.00542
- 34 4PZ 0.00776 0.00161 -0.00016 -0.00278 0.00534
- 11 12 13 14 15
- 11 4PX 0.00397
- 12 4PY 0.01473 0.09350
- 13 4PZ -0.01134 -0.03666 0.04562
- 14 5S -0.00200 -0.01280 0.00707 0.00212
- 15 5PX 0.00078 0.00377 -0.00212 -0.00052 0.00017
- 16 5PY 0.00259 0.01428 -0.00759 -0.00210 0.00061
- 17 5PZ -0.00144 -0.00743 0.00450 0.00113 -0.00033
- 18 6D 0 0.00026 -0.00157 -0.00120 0.00020 -0.00001
- 19 6D+1 -0.00121 -0.00174 0.00541 0.00049 -0.00018
- 20 6D-1 -0.00010 0.00187 0.00137 -0.00013 0.00003
- 21 6D+2 -0.00008 -0.00088 -0.00189 -0.00023 -0.00003
- 22 6D-2 0.00100 0.00740 -0.00200 -0.00096 0.00028
- 23 2 H 1S 0.00387 0.03326 0.00965 -0.00149 0.00116
- 24 2S 0.00569 0.05396 0.01255 -0.00328 0.00183
- 25 3S 0.00210 0.02957 0.00205 -0.00323 0.00090
- 26 4PX 0.00010 -0.00064 -0.00148 -0.00009 0.00000
- 27 4PY 0.00026 0.00145 -0.00281 -0.00056 0.00006
- 28 4PZ -0.00126 -0.00582 0.00252 0.00063 -0.00027
- 29 3 H 1S 0.00937 0.00925 -0.03226 -0.00149 0.00125
- 30 2S 0.01402 0.01760 -0.05095 -0.00328 0.00197
- 31 3S 0.00575 0.01364 -0.02577 -0.00323 0.00096
- 32 4PX -0.00055 0.00025 0.00196 -0.00003 -0.00006
- 33 4PY 0.00109 0.00621 -0.00273 -0.00084 0.00026
- 34 4PZ 0.00073 0.00005 -0.00160 0.00015 0.00008
- 16 17 18 19 20
- 16 5PY 0.00231
- 17 5PZ -0.00124 0.00067
- 18 6D 0 -0.00013 0.00004 0.00019
- 19 6D+1 -0.00056 0.00038 -0.00027 0.00076
- 20 6D-1 0.00015 -0.00004 -0.00016 0.00029 0.00018
- 21 6D+2 0.00002 -0.00005 0.00005 -0.00027 -0.00016
- 22 6D-2 0.00107 -0.00054 -0.00018 0.00000 0.00021
- 23 2 H 1S 0.00356 -0.00141 -0.00112 0.00241 0.00210
- 24 2S 0.00600 -0.00249 -0.00196 0.00362 0.00323
- 25 3S 0.00365 -0.00166 -0.00132 0.00153 0.00152
- 26 4PX 0.00002 -0.00004 0.00008 -0.00023 -0.00013
- 27 4PY 0.00037 -0.00024 0.00000 -0.00031 -0.00011
- 28 4PZ -0.00090 0.00047 0.00000 0.00019 -0.00009
- 29 3 H 1S 0.00316 -0.00211 0.00231 -0.00493 -0.00184
- 30 2S 0.00540 -0.00354 0.00324 -0.00750 -0.00274
- 31 3S 0.00338 -0.00212 0.00095 -0.00334 -0.00110
- 32 4PX -0.00009 0.00008 -0.00019 0.00034 0.00015
- 33 4PY 0.00097 -0.00051 -0.00007 -0.00017 0.00010
- 34 4PZ 0.00010 -0.00007 0.00022 -0.00031 -0.00012
- 21 22 23 24 25
- 21 6D+2 0.00035
- 22 6D-2 -0.00013 0.00061
- 23 2 H 1S -0.00333 0.00327 0.03924
- 24 2S -0.00459 0.00523 0.05674 0.08314
- 25 3S -0.00119 0.00274 0.01991 0.03116 0.01535
- 26 4PX 0.00019 -0.00010 -0.00195 -0.00280 -0.00094
- 27 4PY 0.00033 0.00005 -0.00260 -0.00336 -0.00044
- 28 4PZ 0.00020 -0.00045 -0.00314 -0.00459 -0.00168
- 29 3 H 1S 0.00050 -0.00012 -0.00602 -0.01183 -0.01013
- 30 2S 0.00122 0.00009 -0.01183 -0.02073 -0.01435
- 31 3S 0.00135 0.00049 -0.01013 -0.01435 -0.00459
- 32 4PX -0.00004 0.00008 0.00068 0.00128 0.00102
- 33 4PY -0.00007 0.00048 0.00222 0.00354 0.00182
- 34 4PZ -0.00012 -0.00005 0.00068 0.00050 -0.00077
- 26 27 28 29 30
- 26 4PX 0.00012
- 27 4PY 0.00018 0.00039
- 28 4PZ 0.00008 0.00006 0.00051
- 29 3 H 1S 0.00105 0.00063 -0.00209 0.03924
- 30 2S 0.00174 0.00153 -0.00301 0.05674 0.08314
- 31 3S 0.00105 0.00170 -0.00098 0.01991 0.03116
- 32 4PX -0.00008 -0.00002 0.00010 -0.00280 -0.00400
- 33 4PY -0.00004 0.00009 -0.00042 0.00113 0.00188
- 34 4PZ 0.00001 -0.00014 -0.00022 0.00336 0.00456
- 31 32 33 34
- 31 3S 0.01535
- 32 4PX -0.00129 0.00021
- 33 4PY 0.00110 -0.00002 0.00042
- 34 4PZ 0.00101 -0.00026 0.00006 0.00039
- BETA DENSITY MATRIX.
- 1 2 3 4 5
- 1 1 C 1S 0.33192
- 2 2S 0.28288 0.24869
- 3 2PX 0.00710 0.01154 0.05570
- 4 2PY -0.00118 -0.00191 0.01720 0.01866
- 5 2PZ 0.00161 0.00261 -0.00819 0.01620 0.03265
- 6 3S -0.05141 -0.08770 -0.03469 0.00464 -0.00721
- 7 3PX 0.01270 0.02034 0.08652 0.02659 -0.01200
- 8 3PY -0.00174 -0.00325 0.02340 0.02651 0.02337
- 9 3PZ 0.00266 0.00453 -0.01018 0.02378 0.04699
- 10 4S -0.05343 -0.08287 -0.06770 -0.01111 -0.00251
- 11 4PX 0.01195 0.01966 0.07692 0.02453 -0.00836
- 12 4PY 0.00098 0.00186 0.02137 0.01698 0.01227
- 13 4PZ 0.00100 0.00151 -0.00654 0.01269 0.02539
- 14 5S -0.00375 -0.00563 -0.00997 -0.00293 0.00037
- 15 5PX 0.00166 0.00302 0.01228 0.00417 -0.00085
- 16 5PY 0.00012 0.00049 0.00452 0.00179 -0.00011
- 17 5PZ 0.00015 0.00012 -0.00105 -0.00016 0.00051
- 18 6D 0 0.00031 0.00014 0.00044 -0.00194 -0.00349
- 19 6D+1 -0.00059 -0.00068 -0.00344 0.00056 0.00322
- 20 6D-1 -0.00055 -0.00144 -0.00059 0.00202 0.00275
- 21 6D+2 -0.00141 -0.00221 -0.00136 -0.00181 -0.00279
- 22 6D-2 0.00064 0.00079 0.00475 0.00241 0.00060
- 23 2 H 1S -0.00933 -0.01457 0.01476 0.02546 0.02353
- 24 2S -0.01219 -0.01730 0.02476 0.03825 0.03616
- 25 3S 0.00462 0.00622 0.01478 0.01604 0.01676
- 26 4PX 0.00139 0.00198 0.00416 0.00070 -0.00118
- 27 4PY 0.00253 0.00320 -0.00091 -0.00238 -0.00212
- 28 4PZ 0.00166 0.00205 -0.00236 -0.00133 0.00020
- 29 3 H 1S -0.00933 -0.01457 0.02181 -0.00535 -0.03026
- 30 2S -0.01219 -0.01730 0.03544 -0.00843 -0.04534
- 31 3S 0.00462 0.00622 0.01946 -0.00440 -0.01894
- 32 4PX 0.00196 0.00269 0.00316 0.00162 0.00121
- 33 4PY 0.00004 0.00012 0.00168 0.00140 0.00107
- 34 4PZ -0.00269 -0.00334 0.00327 0.00049 -0.00258
- 6 7 8 9 10
- 6 3S 0.26123
- 7 3PX -0.05987 0.13455
- 8 3PY 0.00937 0.03611 0.03772
- 9 3PZ -0.01322 -0.01474 0.03425 0.06770
- 10 4S 0.22514 -0.10979 -0.01294 -0.00699 0.22256
- 11 4PX -0.05913 0.11980 0.03334 -0.00972 -0.10231
- 12 4PY -0.00690 0.03324 0.02393 0.01830 -0.02263
- 13 4PZ -0.00381 -0.00966 0.01831 0.03652 -0.00046
- 14 5S 0.01492 -0.01571 -0.00390 0.00018 0.01885
- 15 5PX -0.00991 0.01914 0.00569 -0.00085 -0.01673
- 16 5PY -0.00238 0.00701 0.00246 -0.00003 -0.00521
- 17 5PZ 0.00007 -0.00161 -0.00020 0.00071 0.00079
- 18 6D 0 0.00066 0.00061 -0.00279 -0.00503 0.00050
- 19 6D+1 0.00120 -0.00529 0.00088 0.00455 0.00321
- 20 6D-1 0.00569 -0.00100 0.00296 0.00392 0.00447
- 21 6D+2 0.00608 -0.00228 -0.00252 -0.00410 0.00593
- 22 6D-2 -0.00167 0.00736 0.00336 0.00100 -0.00493
- 23 2 H 1S 0.03872 0.02209 0.03660 0.03406 0.01590
- 24 2S 0.04042 0.03761 0.05478 0.05252 0.00843
- 25 3S -0.01445 0.02333 0.02266 0.02468 -0.02387
- 26 4PX -0.00494 0.00651 0.00089 -0.00156 -0.00680
- 27 4PY -0.00634 -0.00128 -0.00345 -0.00303 -0.00394
- 28 4PZ -0.00384 -0.00354 -0.00190 0.00026 -0.00117
- 29 3 H 1S 0.03872 0.03225 -0.00778 -0.04344 0.01590
- 30 2S 0.04042 0.05301 -0.01245 -0.06488 0.00843
- 31 3S -0.01445 0.03008 -0.00680 -0.02676 -0.02387
- 32 4PX -0.00627 0.00503 0.00221 0.00187 -0.00729
- 33 4PY -0.00053 0.00262 0.00198 0.00159 -0.00178
- 34 4PZ 0.00630 0.00485 0.00069 -0.00369 0.00260
- 11 12 13 14 15
- 11 4PX 0.10693
- 12 4PY 0.03042 0.01641
- 13 4PZ -0.00682 0.00955 0.01975
- 14 5S -0.01422 -0.00392 0.00038 0.00212
- 15 5PX 0.01713 0.00508 -0.00072 -0.00230 0.00275
- 16 5PY 0.00626 0.00204 -0.00010 -0.00080 0.00101
- 17 5PZ -0.00140 -0.00025 0.00040 0.00016 -0.00022
- 18 6D 0 0.00030 -0.00153 -0.00271 0.00003 0.00000
- 19 6D+1 -0.00450 0.00001 0.00251 0.00053 -0.00068
- 20 6D-1 -0.00083 0.00142 0.00218 0.00024 -0.00010
- 21 6D+2 -0.00234 -0.00177 -0.00213 0.00049 -0.00042
- 22 6D-2 0.00660 0.00255 0.00046 -0.00083 0.00107
- 23 2 H 1S 0.02030 0.02133 0.01864 -0.00149 0.00356
- 24 2S 0.03485 0.03279 0.02850 -0.00328 0.00609
- 25 3S 0.02209 0.01506 0.01298 -0.00323 0.00381
- 26 4PX 0.00580 0.00118 -0.00095 -0.00082 0.00092
- 27 4PY -0.00114 -0.00187 -0.00170 -0.00004 -0.00021
- 28 4PZ -0.00304 -0.00126 0.00013 0.00024 -0.00048
- 29 3 H 1S 0.02580 -0.00268 -0.02328 -0.00149 0.00366
- 30 2S 0.04318 -0.00358 -0.03500 -0.00328 0.00623
- 31 3S 0.02573 -0.00088 -0.01484 -0.00323 0.00387
- 32 4PX 0.00467 0.00183 0.00090 -0.00075 0.00078
- 33 4PY 0.00241 0.00135 0.00083 -0.00031 0.00040
- 34 4PZ 0.00400 0.00063 -0.00196 -0.00024 0.00060
- 16 17 18 19 20
- 16 5PY 0.00038
- 17 5PZ -0.00008 0.00002
- 18 6D 0 -0.00003 -0.00005 0.00038
- 19 6D+1 -0.00023 0.00010 -0.00032 0.00045
- 20 6D-1 0.00002 0.00003 -0.00030 0.00027 0.00041
- 21 6D+2 -0.00015 -0.00002 0.00031 -0.00017 -0.00013
- 22 6D-2 0.00041 -0.00008 -0.00011 -0.00018 0.00011
- 23 2 H 1S 0.00181 -0.00010 -0.00278 0.00133 0.00359
- 24 2S 0.00291 -0.00016 -0.00427 0.00194 0.00504
- 25 3S 0.00154 -0.00007 -0.00195 0.00072 0.00151
- 26 4PX 0.00032 -0.00008 0.00010 -0.00031 -0.00016
- 27 4PY -0.00014 0.00001 0.00025 -0.00014 -0.00039
- 28 4PZ -0.00021 0.00005 0.00001 0.00013 -0.00013
- 29 3 H 1S 0.00141 -0.00080 0.00304 -0.00366 -0.00139
- 30 2S 0.00230 -0.00121 0.00456 -0.00562 -0.00251
- 31 3S 0.00127 -0.00053 0.00192 -0.00260 -0.00180
- 32 4PX 0.00027 -0.00003 -0.00015 -0.00005 0.00001
- 33 4PY 0.00016 -0.00002 -0.00013 0.00001 0.00012
- 34 4PZ 0.00025 -0.00010 0.00024 -0.00038 -0.00001
- 21 22 23 24 25
- 21 6D+2 0.00039
- 22 6D-2 -0.00021 0.00047
- 23 2 H 1S -0.00180 0.00276 0.03924
- 24 2S -0.00315 0.00429 0.05674 0.08314
- 25 3S -0.00212 0.00206 0.01991 0.03116 0.01535
- 26 4PX -0.00009 0.00031 0.00000 0.00034 0.00074
- 27 4PY 0.00010 -0.00023 -0.00401 -0.00564 -0.00166
- 28 4PZ -0.00002 -0.00025 -0.00207 -0.00288 -0.00076
- 29 3 H 1S 0.00276 0.00106 -0.00602 -0.01183 -0.01013
- 30 2S 0.00375 0.00172 -0.01183 -0.02073 -0.01435
- 31 3S 0.00090 0.00093 -0.01013 -0.01435 -0.00459
- 32 4PX -0.00030 0.00031 0.00129 0.00239 0.00181
- 33 4PY -0.00015 0.00021 0.00178 0.00273 0.00125
- 34 4PZ 0.00025 0.00025 0.00102 0.00111 -0.00033
- 26 27 28 29 30
- 26 4PX 0.00035
- 27 4PY 0.00006 0.00044
- 28 4PZ -0.00011 0.00023 0.00023
- 29 3 H 1S 0.00166 0.00019 -0.00176 0.03924
- 30 2S 0.00285 0.00072 -0.00240 0.05674 0.08314
- 31 3S 0.00184 0.00113 -0.00055 0.01991 0.03116
- 32 4PX 0.00025 -0.00005 -0.00006 -0.00085 -0.00086
- 33 4PY 0.00009 -0.00016 -0.00010 -0.00029 -0.00040
- 34 4PZ 0.00020 -0.00016 -0.00030 0.00443 0.00627
- 31 32 33 34
- 31 3S 0.01535
- 32 4PX 0.00039 0.00033
- 33 4PY -0.00012 0.00015 0.00011
- 34 4PZ 0.00193 -0.00005 0.00004 0.00058
- Full Mulliken population analysis:
- 1 2 3 4 5
- 1 1 C 1S 0.66384
- 2 2S 0.49699 0.49739
- 3 2PX 0.00000 0.00000 0.06076
- 4 2PY 0.00000 0.00000 0.00000 0.07523
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07803
- 6 3S -0.03384 -0.07346 0.00000 0.00000 0.00000
- 7 3PX 0.00000 0.00000 0.05878 0.00000 0.00000
- 8 3PY 0.00000 0.00000 0.00000 0.07086 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07171
- 10 4S -0.01643 -0.03102 0.00000 0.00000 0.00000
- 11 4PX 0.00000 0.00000 0.01790 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.00000 0.01945 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01520
- 14 5S -0.00049 -0.00088 0.00000 0.00000 0.00000
- 15 5PX 0.00000 0.00000 0.00075 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00000 0.00070 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00022
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S -0.00020 -0.00028 0.00055 0.00467 0.00229
- 24 2S -0.00176 -0.00299 0.00150 0.01233 0.00586
- 25 3S 0.00073 0.00117 0.00030 0.00221 0.00095
- 26 4PX -0.00005 -0.00009 0.00025 0.00003 0.00018
- 27 4PY -0.00036 -0.00056 0.00007 0.00032 0.00082
- 28 4PZ -0.00014 -0.00020 0.00022 0.00099 -0.00005
- 29 3 H 1S -0.00020 -0.00028 0.00158 0.00001 0.00591
- 30 2S -0.00176 -0.00299 0.00424 0.00002 0.01543
- 31 3S 0.00073 0.00117 0.00079 0.00000 0.00267
- 32 4PX -0.00013 -0.00021 0.00001 0.00001 0.00057
- 33 4PY 0.00000 0.00000 0.00001 0.00054 0.00001
- 34 4PZ -0.00042 -0.00064 0.00070 0.00000 0.00098
- 6 7 8 9 10
- 6 3S 0.52245
- 7 3PX 0.00000 0.14416
- 8 3PY 0.00000 0.00000 0.16899
- 9 3PZ 0.00000 0.00000 0.00000 0.16679
- 10 4S 0.34883 0.00000 0.00000 0.00000 0.44513
- 11 4PX 0.00000 0.08204 0.00000 0.00000 0.00000
- 12 4PY 0.00000 0.00000 0.08707 0.00000 0.00000
- 13 4PZ 0.00000 0.00000 0.00000 0.06645 0.00000
- 14 5S 0.01224 0.00000 0.00000 0.00000 0.02920
- 15 5PX 0.00000 0.00456 0.00000 0.00000 0.00000
- 16 5PY 0.00000 0.00000 0.00419 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00000 0.00135 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.01405 0.00302 0.02528 0.01224 0.00837
- 24 2S 0.03378 0.00626 0.05043 0.02357 0.00968
- 25 3S -0.01328 0.00158 0.01136 0.00470 -0.03595
- 26 4PX 0.00077 0.00139 0.00007 0.00043 0.00052
- 27 4PY 0.00442 0.00021 0.00043 0.00208 0.00200
- 28 4PZ 0.00129 0.00055 0.00255 0.00018 -0.00005
- 29 3 H 1S 0.01405 0.00862 0.00004 0.03187 0.00837
- 30 2S 0.03378 0.01745 0.00005 0.06277 0.00968
- 31 3S -0.01328 0.00411 -0.00002 0.01355 -0.03595
- 32 4PX 0.00175 0.00046 0.00002 0.00146 0.00098
- 33 4PY -0.00003 0.00003 0.00242 0.00002 -0.00004
- 34 4PZ 0.00475 0.00178 -0.00001 0.00169 0.00154
- 11 12 13 14 15
- 11 4PX 0.11090
- 12 4PY 0.00000 0.10991
- 13 4PZ 0.00000 0.00000 0.06537
- 14 5S 0.00000 0.00000 0.00000 0.00423
- 15 5PX 0.01169 0.00000 0.00000 0.00000 0.00292
- 16 5PY 0.00000 0.01066 0.00000 0.00000 0.00000
- 17 5PZ 0.00000 0.00000 0.00320 0.00000 0.00000
- 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00252 0.01618 0.00575 -0.00052 0.00019
- 24 2S 0.00712 0.04334 0.01406 -0.00289 0.00074
- 25 3S 0.00333 0.01750 0.00404 -0.00496 0.00061
- 26 4PX 0.00149 -0.00003 0.00011 0.00001 0.00011
- 27 4PY 0.00006 -0.00004 0.00056 0.00002 0.00000
- 28 4PZ 0.00019 0.00089 0.00050 -0.00002 0.00000
- 29 3 H 1S 0.00613 -0.00006 0.01839 -0.00052 0.00034
- 30 2S 0.01679 -0.00022 0.04794 -0.00289 0.00129
- 31 3S 0.00725 -0.00016 0.01778 -0.00496 0.00105
- 32 4PX 0.00088 0.00001 0.00034 0.00002 0.00008
- 33 4PY 0.00001 0.00208 0.00001 0.00000 0.00000
- 34 4PZ 0.00057 0.00000 -0.00017 0.00000 0.00001
- 16 17 18 19 20
- 16 5PY 0.00269
- 17 5PZ 0.00000 0.00070
- 18 6D 0 0.00000 0.00000 0.00056
- 19 6D+1 0.00000 0.00000 0.00000 0.00121
- 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00059
- 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2 H 1S 0.00063 -0.00012 0.00009 0.00040 0.00171
- 24 2S 0.00238 -0.00048 0.00010 0.00039 0.00165
- 25 3S 0.00192 -0.00044 0.00001 0.00003 0.00011
- 26 4PX 0.00000 0.00000 -0.00001 -0.00009 0.00004
- 27 4PY 0.00002 0.00000 -0.00004 0.00007 0.00009
- 28 4PZ 0.00002 0.00005 0.00000 0.00000 -0.00001
- 29 3 H 1S -0.00002 0.00038 0.00146 0.00247 -0.00005
- 30 2S -0.00007 0.00142 0.00141 0.00251 -0.00005
- 31 3S -0.00006 0.00110 0.00010 0.00021 -0.00001
- 32 4PX 0.00000 0.00000 0.00011 -0.00004 0.00000
- 33 4PY 0.00013 0.00000 0.00000 0.00000 -0.00008
- 34 4PZ 0.00000 -0.00001 0.00000 0.00017 0.00000
- 21 22 23 24 25
- 21 6D+2 0.00073
- 22 6D-2 0.00000 0.00108
- 23 2 H 1S 0.00099 0.00093 0.07848
- 24 2S 0.00099 0.00097 0.08016 0.16627
- 25 3S 0.00008 0.00009 0.01488 0.04917 0.03069
- 26 4PX 0.00002 0.00005 0.00000 0.00000 0.00000
- 27 4PY -0.00003 0.00002 0.00000 0.00000 0.00000
- 28 4PZ 0.00003 0.00010 0.00000 0.00000 0.00000
- 29 3 H 1S 0.00025 -0.00001 -0.00001 -0.00078 -0.00245
- 30 2S 0.00025 -0.00001 -0.00078 -0.00599 -0.00895
- 31 3S 0.00002 0.00000 -0.00245 -0.00895 -0.00499
- 32 4PX -0.00004 0.00000 0.00000 -0.00004 -0.00004
- 33 4PY 0.00000 0.00013 0.00003 0.00033 0.00020
- 34 4PZ 0.00002 0.00000 0.00002 0.00015 -0.00012
- 26 27 28 29 30
- 26 4PX 0.00047
- 27 4PY 0.00000 0.00083
- 28 4PZ 0.00000 0.00000 0.00073
- 29 3 H 1S 0.00000 -0.00001 0.00005 0.07848
- 30 2S 0.00006 -0.00012 0.00050 0.08016 0.16627
- 31 3S 0.00004 -0.00018 0.00017 0.01488 0.04917
- 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
- 33 4PY 0.00000 0.00000 0.00002 0.00000 0.00000
- 34 4PZ 0.00000 0.00001 0.00003 0.00000 0.00000
- 31 32 33 34
- 31 3S 0.03069
- 32 4PX 0.00000 0.00054
- 33 4PY 0.00000 0.00000 0.00053
- 34 4PZ 0.00000 0.00000 0.00000 0.00096
- Gross orbital populations:
- TOTAL ALPHA BETA SPIN
- 1 1 C 1S 1.10649 0.55324 0.55324 0.00000
- 2 2S 0.88312 0.44156 0.44156 0.00000
- 3 2PX 0.14841 0.01325 0.13516 -0.12191
- 4 2PY 0.18735 0.13931 0.04804 0.09128
- 5 2PZ 0.20079 0.11571 0.08508 0.03063
- 6 3S 0.85826 0.42913 0.42913 0.00000
- 7 3PX 0.33500 0.02962 0.30537 -0.27575
- 8 3PY 0.42373 0.31510 0.10864 0.20646
- 9 3PZ 0.46087 0.26508 0.19579 0.06929
- 10 4S 0.74485 0.37243 0.37243 0.00000
- 11 4PX 0.26886 0.01799 0.25087 -0.23287
- 12 4PY 0.30656 0.24046 0.06610 0.17436
- 13 4PZ 0.25953 0.15903 0.10051 0.05852
- 14 5S 0.02759 0.01380 0.01380 0.00000
- 15 5PX 0.02436 0.00189 0.02247 -0.02058
- 16 5PY 0.02320 0.01930 0.00390 0.01541
- 17 5PZ 0.00738 0.00627 0.00110 0.00517
- 18 6D 0 0.00378 0.00155 0.00223 -0.00069
- 19 6D+1 0.00733 0.00430 0.00302 0.00128
- 20 6D-1 0.00399 0.00145 0.00255 -0.00110
- 21 6D+2 0.00330 0.00175 0.00155 0.00020
- 22 6D-2 0.00336 0.00183 0.00153 0.00030
- 23 2 H 1S 0.26903 0.13452 0.13452 0.00000
- 24 2S 0.48735 0.24367 0.24368 0.00000
- 25 3S 0.07449 0.03724 0.03724 0.00000
- 26 4PX 0.00576 0.00126 0.00450 -0.00325
- 27 4PY 0.01070 0.00560 0.00510 0.00050
- 28 4PZ 0.00862 0.00568 0.00293 0.00275
- 29 3 H 1S 0.26903 0.13452 0.13452 0.00000
- 30 2S 0.48735 0.24368 0.24368 0.00000
- 31 3S 0.07449 0.03724 0.03724 0.00000
- 32 4PX 0.00673 0.00223 0.00449 -0.00226
- 33 4PY 0.00635 0.00499 0.00136 0.00362
- 34 4PZ 0.01200 0.00532 0.00668 -0.00136
- Condensed to atoms (all electrons):
- 1 2 3
- 1 C 5.639485 0.324312 0.324312
- 2 H 0.324312 0.565883 -0.034249
- 3 H 0.324312 -0.034249 0.565883
- Mulliken atomic charges:
- 1
- 1 C -0.288108
- 2 H 0.144054
- 3 H 0.144054
- Sum of Mulliken charges= 0.00000
- Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken charges= 0.00000
- Atomic-Atomic Spin Densities.
- 1 2 3
- 1 C 0.000001 0.000000 0.000000
- 2 H 0.000000 0.000000 0.000000
- 3 H 0.000000 0.000000 0.000000
- Mulliken atomic spin densities:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of Mulliken spin densities= 0.00000
- APT atomic charges:
- 1
- 1 C -0.214224
- 2 H 0.107059
- 3 H 0.107165
- Sum of APT charges= 0.00000
- APT Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C 0.000000
- 2 H 0.000000
- 3 H 0.000000
- Sum of APT charges= 0.00000
- Electronic spatial extent (au): <R**2>= 791.8594
- Charge= 0.0000 electrons
- Dipole moment (field-independent basis, Debye):
- X= 1.0087 Y= 1.0399 Z= -0.4633 Tot= 1.5210
- Quadrupole moment (field-independent basis, Debye-Ang):
- XX= -5.6210 YY= -7.6559 ZZ= -11.6849
- XY= 0.4711 XZ= 4.8799 YZ= 5.7477
- Traceless Quadrupole moment (field-independent basis, Debye-Ang):
- XX= 2.6996 YY= 0.6647 ZZ= -3.3643
- XY= 0.4711 XZ= 4.8799 YZ= 5.7477
- Octapole moment (field-independent basis, Debye-Ang**2):
- XXX= -21.8000 YYY= -0.6802 ZZZ= -142.5970 XYY= -8.2195
- XXY= -0.5351 XXZ= -28.6411 XZZ= 16.3820 YZZ= 31.4095
- YYZ= -38.4800 XYZ= 3.0354
- Hexadecapole moment (field-independent basis, Debye-Ang**3):
- XXXX= -61.4397 YYYY= -13.3558 ZZZZ= -1345.0983 XXXY= -3.6700
- XXXZ= -109.6311 YYYX= -2.1310 YYYZ= -3.9040 ZZZX= 4.4558
- ZZZY= 169.3919 XXYY= -13.0591 XXZZ= -157.4585 YYZZ= -197.8786
- XXYZ= -2.1339 YYXZ= -40.7411 ZZXY= 18.0660
- N-N= 6.054992103082D+00 E-N=-1.027055453118D+02 KE= 3.899494205273D+01
- Orbital energies and kinetic energies (alpha):
- 1 2
- 1 O -10.23797 15.99643
- 2 O -0.66497 1.32038
- 3 O -0.42500 0.99879
- 4 O -0.26551 1.18187
- 5 V -0.11551 0.93828
- 6 V 0.02796 0.31598
- 7 V 0.07099 0.22976
- 8 V 0.07917 0.27150
- 9 V 0.10866 0.37236
- Orbital energies and kinetic energies (beta):
- 1 2
- 1 O -10.23797 15.99643
- 2 O -0.66497 1.32039
- 3 O -0.42500 0.99879
- 4 O -0.26551 1.18187
- 5 V -0.11551 0.93829
- 6 V 0.02796 0.31598
- 7 V 0.07099 0.22976
- 8 V 0.07917 0.27150
- 9 V 0.10866 0.37236
- Total kinetic energy from orbitals= 3.899494205273D+01
- Exact polarizability: 11.604 1.919 12.970 -1.507 1.252 13.800
- Approx polarizability: 11.434 1.646 13.377 -1.695 2.389 15.580
- Isotropic Fermi Contact Couplings
- Atom a.u. MegaHertz Gauss 10(-4) cm-1
- 1 C(13) 0.00000 -0.00125 -0.00045 -0.00042
- 2 H(1) 0.00000 -0.00021 -0.00007 -0.00007
- 3 H(1) 0.00000 0.00006 0.00002 0.00002
- --------------------------------------------------------
- Center ---- Spin Dipole Couplings ----
- 3XX-RR 3YY-RR 3ZZ-RR
- --------------------------------------------------------
- 1 Atom -1.241628 0.929628 0.312000
- 2 Atom -0.038499 0.016245 0.022254
- 3 Atom -0.032082 0.036600 -0.004518
- --------------------------------------------------------
- XY XZ YZ
- --------------------------------------------------------
- 1 Atom -0.189134 -0.054511 -0.557236
- 2 Atom 0.002796 0.009807 -0.020890
- 3 Atom -0.013548 -0.012905 -0.010787
- --------------------------------------------------------
- ---------------------------------------------------------------------------------
- Anisotropic Spin Dipole Couplings in Principal Axis System
- ---------------------------------------------------------------------------------
- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
- Baa -1.2652 -169.784 -60.583 -56.634 0.9921 0.1035 0.0708
- 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1131 0.4938 0.8622
- Bcc 1.2652 169.784 60.583 56.634 -0.0542 0.8634 -0.5016
-
- Baa -0.0408 -21.745 -7.759 -7.253 0.9746 -0.1177 -0.1907
- 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2123 0.7574 0.6174
- Bcc 0.0408 21.745 7.759 7.253 0.0718 -0.6422 0.7632
-
- Baa -0.0408 -21.745 -7.759 -7.253 0.8993 0.2109 0.3831
- 3 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.4118 0.1140 0.9041
- Bcc 0.0408 21.745 7.759 7.253 -0.1470 0.9708 -0.1894
-
- ---------------------------------------------------------------------------------
- No NMR shielding tensors so no spin-rotation constants.
- Leave Link 601 at Mon Mar 30 16:49:01 2009, MaxMem= 6291456 cpu: 0.4
- (Enter /opt//g03/l701.exe)
- Compute integral second derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Mon Mar 30 16:49:01 2009, MaxMem= 6291456 cpu: 0.3
- (Enter /opt//g03/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Mon Mar 30 16:49:01 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l703.exe)
- Compute integral second derivatives, UseDBF=F.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 2 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Leave Link 703 at Mon Mar 30 16:49:07 2009, MaxMem= 6291456 cpu: 11.5
- (Enter /opt//g03/l716.exe)
- Dipole = 3.96855834D-01 4.09126134D-01-1.82275536D-01
- Polarizability= 1.16037066D+01 1.91876556D+00 1.29701413D+01
- -1.50661402D+00 1.25177586D+00 1.37999452D+01
- Full mass-weighted force constant matrix:
- Low frequencies --- -21.8424 -2.0548 -0.0002 0.0000 0.0009 37.3707
- Low frequencies --- 1085.8354 2972.1807 3109.4146
- Diagonal vibrational polarizability:
- 0.6098665 0.6705935 0.2023216
- Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
- activities (A**4/AMU), depolarization ratios for plane and unpolarized
- incident light, reduced masses (AMU), force constants (mDyne/A),
- and normal coordinates:
- 1 2 3
- A" A" A"
- Frequencies -- 1085.8352 2972.1807 3109.4146
- Red. masses -- 1.1149 1.0451 1.1131
- Frc consts -- 0.7745 5.4394 6.3408
- IR Inten -- 58.9555 12.2309 35.8838
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.07 0.07 -0.03 -0.04 -0.04 0.02 -0.01 0.05 0.08
- 2 1 -0.43 -0.21 0.51 0.16 0.54 0.42 -0.20 -0.56 -0.38
- 3 1 -0.35 -0.59 -0.15 0.30 -0.07 -0.64 0.33 -0.02 -0.62
- -------------------
- - Thermochemistry -
- -------------------
- Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
- Atom 1 has atomic number 6 and mass 12.00000
- Atom 2 has atomic number 1 and mass 1.00783
- Atom 3 has atomic number 1 and mass 1.00783
- Molecular mass: 14.01565 amu.
- Principal axes and moments of inertia in atomic units:
- 1 2 3
- EIGENVALUES -- 2.35188 5.98678 8.33866
- X -0.11307 0.66318 0.73987
- Y 0.49381 0.68368 -0.53734
- Z 0.86219 -0.30459 0.40479
- This molecule is an asymmetric top.
- Rotational symmetry number 1.
- Rotational temperatures (Kelvin) 36.82747 14.46752 10.38702
- Rotational constants (GHZ): 767.36080 301.45448 216.43062
- Zero-point vibrational energy 42870.8 (Joules/Mol)
- 10.24636 (Kcal/Mol)
- Vibrational temperatures: 1562.27 4276.30 4473.75
- (Kelvin)
-
- Zero-point correction= 0.016329 (Hartree/Particle)
- Thermal correction to Energy= 0.019188
- Thermal correction to Enthalpy= 0.020132
- Thermal correction to Gibbs Free Energy= -0.001945
- Sum of electronic and zero-point Energies= -39.118760
- Sum of electronic and thermal Energies= -39.115901
- Sum of electronic and thermal Enthalpies= -39.114957
- Sum of electronic and thermal Free Energies= -39.137034
-
- E (Thermal) CV S
- KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
- Total 12.040 6.254 46.465
- Electronic 0.000 0.000 0.000
- Translational 0.889 2.981 33.861
- Rotational 0.889 2.981 12.538
- Vibrational 10.263 0.293 0.066
- Q Log10(Q) Ln(Q)
- Total Bot 0.784801D+01 0.894760 2.060261
- Total V=0 0.254321D+09 8.405382 19.354108
- Vib (Bot) 0.310232D-07 -7.508314 -17.288532
- Vib (V=0) 0.100533D+01 0.002309 0.005316
- Electronic 0.100000D+01 0.000000 0.000000
- Translational 0.206241D+07 6.314375 14.539386
- Rotational 0.122659D+03 2.088699 4.809407
-
- #NewComb uB971/6-311+G(d,p)
- IR Spectrum
-
- 3 2 1
- 1 9 0
- 0 7 8
- 9 2 6
-
- X X X
- X X X
- X X X
- X X X
- X X
- X X
- X X
- X X
- X X
- X X
- X X
- X X
- X
- X
- X
- X
- X
- X
- X
- X
-
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 -0.000000254 -0.000000600 0.000000334
- 2 1 0.000000357 0.000000382 0.000000338
- 3 1 -0.000000102 0.000000217 -0.000000672
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.000000672 RMS 0.000000399
- Force constants in Cartesian coordinates:
- 1 2 3 4 5
- 1 0.991739D-01
- 2 0.709204D-01 0.209828D+00
- 3 -0.870829D-01 0.148766D+00 0.356726D+00
- 4 -0.290840D-01 -0.764552D-01 -0.483957D-01 0.288086D-01
- 5 -0.628880D-01 -0.197282D+00 -0.146832D+00 0.683175D-01 0.200575D+00
- 6 -0.303905D-01 -0.122036D+00 -0.106541D+00 0.380880D-01 0.141312D+00
- 7 -0.700898D-01 0.553484D-02 0.135479D+00 0.275472D-03 -0.542950D-02
- 8 -0.803238D-02 -0.125459D-01 -0.193397D-02 0.813772D-02 -0.329319D-02
- 9 0.117473D+00 -0.267304D-01 -0.250185D+00 0.103077D-01 0.552075D-02
- 6 7 8 9
- 6 0.118041D+00
- 7 -0.769749D-02 0.698143D-01
- 8 -0.192757D-01 -0.105340D-03 0.158391D-01
- 9 -0.115001D-01 -0.127781D+00 0.212097D-01 0.261685D+00
- Force constants in internal coordinates:
- 1 2 3
- 1 0.326165D+00
- 2 -0.452157D-02 0.326149D+00
- 3 0.269998D-01 0.269709D-01 0.919041D-01
- Leave Link 716 at Mon Mar 30 16:49:07 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Internal Forces: Max 0.000000566 RMS 0.000000461
- Search for a local minimum.
- Step number 1 out of a maximum of 2
- All quantities printed in internal units (Hartrees-Bohrs-Radians)
- Second derivative matrix not updated -- analytic derivatives used.
- The second derivative matrix:
- R1 R2 A1
- R1 0.32616
- R2 -0.00452 0.32615
- A1 0.02700 0.02697 0.09190
- Eigenvalues --- 0.08573 0.32781 0.33068
- Angle between quadratic step and forces= 29.14 degrees.
- Linear search not attempted -- first point.
- Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000
- Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- R1 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157
- R2 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158
- A1 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084
- Item Value Threshold Converged?
- Maximum Force 0.000001 0.000015 YES
- RMS Force 0.000000 0.000010 YES
- Maximum Displacement 0.000001 0.000060 YES
- RMS Displacement 0.000001 0.000040 YES
- Predicted change in Energy=-1.125364D-12
- Optimization completed.
- -- Stationary point found.
- ----------------------------
- ! Optimized Parameters !
- ! (Angstroms and Degrees) !
- -------------------------- --------------------------
- ! Name Definition Value Derivative Info. !
- --------------------------------------------------------------------------------
- ! R1 R(1,2) 1.1015 -DE/DX = 0.0 !
- ! R2 R(1,3) 1.1015 -DE/DX = 0.0 !
- ! A1 A(2,1,3) 111.7748 -DE/DX = 0.0 !
- --------------------------------------------------------------------------------
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Mon Mar 30 16:49:07 2009, MaxMem= 6291456 cpu: 0.0
- (Enter /opt//g03/l9999.exe)
- 1\1\GINC-MICHELANGELO\Freq\UB971\6-311+G(d,p)\C1H2\SS663\30-Mar-2009\0
- \\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB971/6-311+G(d,p) Fre
- q\\#NewComb uB971/6-311+G(d,p)\\0,1\C,1.0505485779,0.0119019876,5.0914
- 107037\H,1.3571096299,0.8845962389,5.6895521485\H,1.5633517922,-0.0160
- 982265,4.1169371479\\Version=AM64L-G03RevE.01\HF=-39.1350888\S2=0.6443
- 41\S2-1=0.\S2A=0.004487\RMSD=3.918e-10\RMSF=3.990e-07\ZeroPoint=0.0163
- 286\Thermal=0.0191875\Dipole=0.3968558,0.4091261,-0.1822755\DipoleDeri
- v=-0.3672842,0.1094224,-0.1199735,0.1093866,-0.2242403,0.1822815,-0.11
- 99163,0.1822386,-0.0511462,0.2102848,-0.1068906,-0.0581282,-0.0914224,
- -0.0080493,-0.1833583,-0.0376126,-0.1550021,0.1189405,0.1569995,-0.002
- 5318,0.1781017,-0.0179642,0.2322897,0.0010768,0.1575289,-0.0272364,-0.
- 0677943\Polar=11.6037066,1.9187656,12.9701413,-1.506614,1.2517759,13.7
- 999452\PG=CS [SG(C1H2)]\NImag=0\\0.09917385,0.07092040,0.20982804,-0.0
- 8708290,0.14876634,0.35672578,-0.02908403,-0.07645525,-0.04839573,0.02
- 880856,-0.06288802,-0.19728217,-0.14683238,0.06831752,0.20057536,-0.03
- 039051,-0.12203592,-0.10654080,0.03808800,0.14131163,0.11804090,-0.070
- 08982,0.00553484,0.13547864,0.00027547,-0.00542950,-0.00769749,0.06981
- 435,-0.00803238,-0.01254587,-0.00193397,0.00813772,-0.00329319,-0.0192
- 7571,-0.00010534,0.01583906,0.11747342,-0.02673042,-0.25018498,0.01030
- 773,0.00552075,-0.01150010,-0.12778115,0.02120968,0.26168508\\0.000000
- 25,0.00000060,-0.00000033,-0.00000036,-0.00000038,-0.00000034,0.000000
- 10,-0.00000022,0.00000067\\\@
- TIME IS IN FACT THE HERO OF THE PLOT. THE TIME
- WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO
- BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE"
- BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE
- VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME
- ITSELF PERFORMS THE MIRACLES.
- "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954
- Job cpu time: 0 days 0 hours 0 minutes 28.1 seconds.
- File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1
- Normal termination of Gaussian 03 at Mon Mar 30 16:49:07 2009.