Advertisement
Not a member of Pastebin yet?
Sign Up,
it unlocks many cool features!
- Entering Gaussian System, Link 0=/home/denis/g09/g09
- Input=Me.nbo.gjf
- Output=Me.nbo.log
- Initial command:
- /home/denis/g09/l1.exe /home/denis/tmp/g09/Gau-30858.inp -scrdir=/home/denis/tmp/g09/
- Entering Link 1 = /home/denis/g09/l1.exe PID= 30860.
- Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
- All Rights Reserved.
- This is part of the Gaussian(R) 09 program. It is based on
- the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
- the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
- the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
- the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
- the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
- the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
- the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
- University), and the Gaussian 82(TM) system (copyright 1983,
- Carnegie Mellon University). Gaussian is a federally registered
- trademark of Gaussian, Inc.
- This software contains proprietary and confidential information,
- including trade secrets, belonging to Gaussian, Inc.
- This software is provided under written license and may be
- used, copied, transmitted, or stored only in accord with that
- written license.
- The following legend is applicable only to US Government
- contracts under FAR:
- RESTRICTED RIGHTS LEGEND
- Use, reproduction and disclosure by the US Government is
- subject to restrictions as set forth in subparagraphs (a)
- and (c) of the Commercial Computer Software - Restricted
- Rights clause in FAR 52.227-19.
- Gaussian, Inc.
- 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
- ---------------------------------------------------------------
- Warning -- This program may not be used in any manner that
- competes with the business of Gaussian, Inc. or will provide
- assistance to any competitor of Gaussian, Inc. The licensee
- of this program is prohibited from giving any competitor of
- Gaussian, Inc. access to this program. By using this program,
- the user acknowledges that Gaussian, Inc. is engaged in the
- business of creating and licensing software in the field of
- computational chemistry and represents and warrants to the
- licensee that it is not a competitor of Gaussian, Inc. and that
- it will not use this program in any manner prohibited above.
- ---------------------------------------------------------------
- Cite this work as:
- Gaussian 09, Revision A.01,
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
- M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
- G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
- A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
- M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
- Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
- J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
- K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
- K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
- M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
- V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
- O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
- R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
- P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
- O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
- and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
- ******************************************
- Gaussian 09: IA32L-G09RevA.01 8-May-2009
- 19-Dec-2014
- ******************************************
- %Chk=Me.nbo.chk
- %nproc=2
- Will use up to 2 processors via shared memory.
- --------------------------------------------------
- #P b3lyp/3-21G freq=noraman GFINPUT POP(FULL, NBO)
- --------------------------------------------------
- 1/10=4,30=1,38=1/1,3;
- 2/12=2,17=6,18=5,40=1/2;
- 3/5=5,11=2,16=1,24=10,25=1,30=1,71=2,74=-5/1,2,3;
- 4//1;
- 5/5=2,38=5,98=1/2;
- 8/6=4,10=90,11=11/1;
- 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
- 10/6=1/2;
- 6/7=3,18=1,28=1/1,7;
- 7/8=1,10=1,25=1/1,2,3,16;
- 1/10=4,30=1/3;
- 99//99;
- Leave Link 1 at Fri Dec 19 13:18:43 2014, MaxMem= 0 cpu: 0.1
- (Enter /home/denis/g09/l101.exe)
- ---------------
- nbo calculation
- ---------------
- Symbolic Z-matrix:
- Charge = 0 Multiplicity = 1
- 6 -0.49967 0. -3.15674
- 6 -0.49962 0.00005 -1.94597
- 1 -0.49973 -0.00005 -4.22517
- 6 -0.49963 0.00004 -0.49056
- 1 -1.52684 -0.00899 -0.09818
- 1 0.02165 -0.8851 -0.09811
- 1 0.00615 0.89405 -0.09799
- NAtoms= 7 NQM= 7 NQMF= 0 NMic= 0 NMicF= 0 NTot= 7.
- Isotopes and Nuclear Properties:
- (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
- in nuclear magnetons)
- Atom 1 2 3 4 5 6 7
- IAtWgt= 12 12 1 12 1 1 1
- AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250
- NucSpn= 0 0 1 0 1 1 1
- AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
- NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
- NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460
- Leave Link 101 at Fri Dec 19 13:18:43 2014, MaxMem= 33554432 cpu: 0.1
- (Enter /home/denis/g09/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- Initialization pass.
- 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 Fri Dec 19 13:18:43 2014, MaxMem= 33554432 cpu: 0.0
- (Enter /home/denis/g09/l202.exe)
- Input orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 -0.499667 0.000005 -3.156744
- 2 6 0 -0.499617 0.000048 -1.945972
- 3 1 0 -0.499727 -0.000053 -4.225174
- 4 6 0 -0.499629 0.000036 -0.490559
- 5 1 0 -1.526841 -0.008989 -0.098176
- 6 1 0 0.021649 -0.885096 -0.098105
- 7 1 0 0.006147 0.894050 -0.097987
- ---------------------------------------------------------------------
- Distance matrix (angstroms):
- 1 2 3 4 5
- 1 C 0.000000
- 2 C 1.210772 0.000000
- 3 H 1.068430 2.279202 0.000000
- 4 C 2.666185 1.455412 3.734615 0.000000
- 5 H 3.226454 2.114148 4.252900 1.099641 0.000000
- 6 H 3.226522 2.114192 4.252979 1.099641 1.779153
- 7 H 3.226633 2.114257 4.253116 1.099629 1.779195
- 6 7
- 6 H 0.000000
- 7 H 1.779213 0.000000
- Stoichiometry C3H4
- Framework group C1[X(C3H4)]
- Deg. of freedom 15
- Full point group C1 NOp 1
- Largest Abelian subgroup C1 NOp 1
- Largest concise Abelian subgroup C1 NOp 1
- Standard orientation:
- ---------------------------------------------------------------------
- Center Atomic Atomic Coordinates (Angstroms)
- Number Number Type X Y Z
- ---------------------------------------------------------------------
- 1 6 0 -1.425876 -0.000002 0.000001
- 2 6 0 -0.215104 0.000040 -0.000021
- 3 1 0 -2.494306 -0.000062 0.000028
- 4 6 0 1.240309 0.000004 -0.000002
- 5 1 0 1.632679 -0.373035 0.957128
- 6 1 0 1.632760 -0.642481 -0.801503
- 7 1 0 1.632896 1.015323 -0.155525
- ---------------------------------------------------------------------
- Rotational constants (GHZ): 158.4123116 8.5372729 8.5372542
- Leave Link 202 at Fri Dec 19 13:18:43 2014, MaxMem= 33554432 cpu: 0.0
- (Enter /home/denis/g09/l301.exe)
- Standard basis: 3-21G (6D, 7F)
- Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
- AO basis set in the form of general basis input (Overlap normalization):
- 1 0
- S 3 1.00 0.000000000000
- 0.1722560000D+03 0.6176690738D-01
- 0.2591090000D+02 0.3587940429D+00
- 0.5533350000D+01 0.7007130837D+00
- SP 2 1.00 0.000000000000
- 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
- 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
- SP 1 1.00 0.000000000000
- 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
- ****
- 2 0
- S 3 1.00 0.000000000000
- 0.1722560000D+03 0.6176690738D-01
- 0.2591090000D+02 0.3587940429D+00
- 0.5533350000D+01 0.7007130837D+00
- SP 2 1.00 0.000000000000
- 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
- 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
- SP 1 1.00 0.000000000000
- 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
- ****
- 3 0
- S 2 1.00 0.000000000000
- 0.5447178000D+01 0.1562849787D+00
- 0.8245472400D+00 0.9046908767D+00
- S 1 1.00 0.000000000000
- 0.1831915800D+00 0.1000000000D+01
- ****
- 4 0
- S 3 1.00 0.000000000000
- 0.1722560000D+03 0.6176690738D-01
- 0.2591090000D+02 0.3587940429D+00
- 0.5533350000D+01 0.7007130837D+00
- SP 2 1.00 0.000000000000
- 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00
- 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00
- SP 1 1.00 0.000000000000
- 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01
- ****
- 5 0
- S 2 1.00 0.000000000000
- 0.5447178000D+01 0.1562849787D+00
- 0.8245472400D+00 0.9046908767D+00
- S 1 1.00 0.000000000000
- 0.1831915800D+00 0.1000000000D+01
- ****
- 6 0
- S 2 1.00 0.000000000000
- 0.5447178000D+01 0.1562849787D+00
- 0.8245472400D+00 0.9046908767D+00
- S 1 1.00 0.000000000000
- 0.1831915800D+00 0.1000000000D+01
- ****
- 7 0
- S 2 1.00 0.000000000000
- 0.5447178000D+01 0.1562849787D+00
- 0.8245472400D+00 0.9046908767D+00
- S 1 1.00 0.000000000000
- 0.1831915800D+00 0.1000000000D+01
- ****
- There are 35 symmetry adapted basis functions of A symmetry.
- Integral buffers will be 262144 words long.
- Raffenetti 2 integral format.
- Two-electron integral symmetry is turned on.
- 35 basis functions, 57 primitive gaussians, 35 cartesian basis functions
- 11 alpha electrons 11 beta electrons
- nuclear repulsion energy 58.5686901375 Hartrees.
- IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
- ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
- IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
- NAtoms= 7 NActive= 7 NUniq= 7 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
- Leave Link 301 at Fri Dec 19 13:18:43 2014, MaxMem= 33554432 cpu: 0.2
- (Enter /home/denis/g09/l302.exe)
- NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
- NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
- One-electron integrals computed using PRISM.
- NBasis= 35 RedAO= T NBF= 35
- NBsUse= 35 1.00D-06 NBFU= 35
- Precomputing XC quadrature grid using
- IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.
- NRdTot= 430 NPtTot= 54474 NUsed= 56492 NTot= 56508
- NSgBfM= 35 35 35 35 35 NAtAll= 7 7.
- Leave Link 302 at Fri Dec 19 13:18:44 2014, MaxMem= 33554432 cpu: 0.3
- (Enter /home/denis/g09/l303.exe)
- DipDrv: MaxL=1.
- Leave Link 303 at Fri Dec 19 13:18:44 2014, MaxMem= 33554432 cpu: 0.1
- (Enter /home/denis/g09/l401.exe)
- Harris functional with IExCor= 402 diagonalized for initial guess.
- ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
- HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
- ScaDFX= 1.000000 1.000000 1.000000 1.000000
- FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
- NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
- Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
- NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
- I1Cent= 4 NGrid= 0.
- Petite list used in FoFCou.
- Harris En= -116.049181811611
- Initial guess orbital symmetries:
- Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- The electronic state of the initial guess is 1-A.
- Leave Link 401 at Fri Dec 19 13:18:44 2014, MaxMem= 33554432 cpu: 0.6
- (Enter /home/denis/g09/l502.exe)
- Closed 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.
- Integral symmetry usage will be decided dynamically.
- 56423 words used for storage of precomputed grid.
- Keep R1 ints in memory in canonical form, NReq=1133285.
- IEnd= 78670 IEndB= 78670 NGot= 33554432 MDV= 33294870
- LenX= 33294870 LenY= 33293204
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 1 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Integral accuracy reduced to 1.0D-05 until final iterations.
- Cycle 1 Pass 0 IDiag 1:
- E= -115.936414533149
- DIIS: error= 3.91D-02 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -115.936414533149 IErMin= 1 ErrMin= 3.91D-02
- ErrMax= 3.91D-02 EMaxC= 1.00D-01 BMatC= 7.48D-02 BMatP= 7.48D-02
- IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01
- Coeff-Com: 0.100D+01
- Coeff-En: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.325 Goal= None Shift= 0.000
- GapD= 0.325 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
- Damping current iteration by 5.00D-01
- RMSDP=1.52D-02 MaxDP=1.72D-01 OVMax= 1.22D-01
- Cycle 2 Pass 0 IDiag 1:
- E= -115.979511343414 Delta-E= -0.043096810264 Rises=F Damp=T
- DIIS: error= 5.69D-03 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -115.979511343414 IErMin= 2 ErrMin= 5.69D-03
- ErrMax= 5.69D-03 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 7.48D-02
- IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02
- Coeff-Com: -0.614D-01 0.106D+01
- Coeff-En: 0.000D+00 0.100D+01
- Coeff: -0.579D-01 0.106D+01
- Gap= 0.331 Goal= None Shift= 0.000
- RMSDP=2.93D-03 MaxDP=2.46D-02 DE=-4.31D-02 OVMax= 5.93D-02
- Cycle 3 Pass 0 IDiag 1:
- E= -116.018337362330 Delta-E= -0.038826018916 Rises=F Damp=F
- DIIS: error= 5.92D-03 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 3 EnMin= -116.018337362330 IErMin= 2 ErrMin= 5.69D-03
- ErrMax= 5.92D-03 EMaxC= 1.00D-01 BMatC= 9.40D-04 BMatP= 1.98D-03
- IDIUse=3 WtCom= 9.41D-01 WtEn= 5.92D-02
- Coeff-Com: -0.372D-01 0.432D+00 0.605D+00
- Coeff-En: 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.350D-01 0.407D+00 0.628D+00
- Gap= 0.329 Goal= None Shift= 0.000
- RMSDP=1.34D-03 MaxDP=1.02D-02 DE=-3.88D-02 OVMax= 2.25D-02
- Cycle 4 Pass 0 IDiag 1:
- E= -116.018388637646 Delta-E= -0.000051275317 Rises=F Damp=F
- DIIS: error= 6.47D-03 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -116.018388637646 IErMin= 2 ErrMin= 5.69D-03
- ErrMax= 6.47D-03 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 9.40D-04
- IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02
- Coeff-Com: -0.120D-01 0.106D+00 0.477D+00 0.429D+00
- Coeff-En: 0.000D+00 0.000D+00 0.489D+00 0.511D+00
- Coeff: -0.112D-01 0.989D-01 0.478D+00 0.435D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=8.26D-04 MaxDP=4.87D-03 DE=-5.13D-05 OVMax= 1.27D-02
- Cycle 5 Pass 0 IDiag 1:
- E= -116.019247969564 Delta-E= -0.000859331918 Rises=F Damp=F
- DIIS: error= 1.01D-03 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -116.019247969564 IErMin= 5 ErrMin= 1.01D-03
- ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 8.81D-04
- IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
- Coeff-Com: -0.156D-02 0.103D-01 0.203D+00 0.237D+00 0.551D+00
- Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
- Coeff: -0.155D-02 0.102D-01 0.201D+00 0.235D+00 0.555D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=1.58D-04 MaxDP=1.73D-03 DE=-8.59D-04 OVMax= 1.56D-03
- Cycle 6 Pass 0 IDiag 1:
- E= -116.019277829815 Delta-E= -0.000029860251 Rises=F Damp=F
- DIIS: error= 8.82D-05 at cycle 6 NSaved= 6.
- NSaved= 6 IEnMin= 6 EnMin= -116.019277829815 IErMin= 6 ErrMin= 8.82D-05
- ErrMax= 8.82D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 2.96D-05
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.439D-03-0.205D-02 0.236D-01 0.297D-01 0.127D+00 0.821D+00
- Coeff: 0.439D-03-0.205D-02 0.236D-01 0.297D-01 0.127D+00 0.821D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=1.98D-05 MaxDP=1.25D-04 DE=-2.99D-05 OVMax= 1.62D-04
- Cycle 7 Pass 0 IDiag 1:
- E= -116.019278062496 Delta-E= -0.000000232681 Rises=F Damp=F
- DIIS: error= 4.65D-06 at cycle 7 NSaved= 7.
- NSaved= 7 IEnMin= 7 EnMin= -116.019278062496 IErMin= 7 ErrMin= 4.65D-06
- ErrMax= 4.65D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 1.84D-07
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.375D-04-0.164D-03 0.931D-03 0.162D-02 0.621D-02 0.572D-01
- Coeff-Com: 0.934D+00
- Coeff: 0.375D-04-0.164D-03 0.931D-03 0.162D-02 0.621D-02 0.572D-01
- Coeff: 0.934D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=8.96D-07 MaxDP=6.27D-06 DE=-2.33D-07 OVMax= 1.18D-05
- Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
- Cycle 8 Pass 1 IDiag 1:
- E= -116.019280276874 Delta-E= -0.000002214378 Rises=F Damp=F
- DIIS: error= 2.19D-06 at cycle 1 NSaved= 1.
- NSaved= 1 IEnMin= 1 EnMin= -116.019280276874 IErMin= 1 ErrMin= 2.19D-06
- ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 3.06D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.100D+01
- Coeff: 0.100D+01
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=8.96D-07 MaxDP=6.27D-06 DE=-2.21D-06 OVMax= 8.08D-06
- Cycle 9 Pass 1 IDiag 1:
- E= -116.019280277232 Delta-E= -0.000000000358 Rises=F Damp=F
- DIIS: error= 2.03D-06 at cycle 2 NSaved= 2.
- NSaved= 2 IEnMin= 2 EnMin= -116.019280277232 IErMin= 2 ErrMin= 2.03D-06
- ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 3.06D-10
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: 0.243D+00 0.757D+00
- Coeff: 0.243D+00 0.757D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=5.32D-07 MaxDP=3.44D-06 DE=-3.58D-10 OVMax= 9.19D-06
- Cycle 10 Pass 1 IDiag 1:
- E= -116.019280277117 Delta-E= 0.000000000115 Rises=F Damp=F
- DIIS: error= 3.16D-06 at cycle 3 NSaved= 3.
- NSaved= 3 IEnMin= 2 EnMin= -116.019280277232 IErMin= 2 ErrMin= 2.03D-06
- ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 7.87D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.225D-01 0.620D+00 0.403D+00
- Coeff: -0.225D-01 0.620D+00 0.403D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=3.45D-07 MaxDP=2.14D-06 DE= 1.15D-10 OVMax= 5.69D-06
- Cycle 11 Pass 1 IDiag 1:
- E= -116.019280277312 Delta-E= -0.000000000195 Rises=F Damp=F
- DIIS: error= 5.85D-08 at cycle 4 NSaved= 4.
- NSaved= 4 IEnMin= 4 EnMin= -116.019280277312 IErMin= 4 ErrMin= 5.85D-08
- ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 7.87D-11
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.730D-02 0.119D+00 0.945D-01 0.794D+00
- Coeff: -0.730D-02 0.119D+00 0.945D-01 0.794D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=2.22D-08 MaxDP=1.47D-07 DE=-1.95D-10 OVMax= 1.46D-07
- Cycle 12 Pass 1 IDiag 1:
- E= -116.019280277312 Delta-E= 0.000000000000 Rises=F Damp=F
- DIIS: error= 1.69D-08 at cycle 5 NSaved= 5.
- NSaved= 5 IEnMin= 5 EnMin= -116.019280277312 IErMin= 5 ErrMin= 1.69D-08
- ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 1.73D-13
- IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
- Coeff-Com: -0.185D-02 0.144D-01 0.182D-01 0.279D+00 0.691D+00
- Coeff: -0.185D-02 0.144D-01 0.182D-01 0.279D+00 0.691D+00
- Gap= 0.330 Goal= None Shift= 0.000
- RMSDP=3.96D-09 MaxDP=2.53D-08 DE=-1.85D-13 OVMax= 4.49D-08
- SCF Done: E(RB3LYP) = -116.019280277 A.U. after 12 cycles
- Convg = 0.3958D-08 -V/T = 2.0102
- KE= 1.148514465571D+02 PE=-3.852890739499D+02 EE= 9.584965697796D+01
- Leave Link 502 at Fri Dec 19 13:18:46 2014, MaxMem= 33554432 cpu: 3.1
- (Enter /home/denis/g09/l801.exe)
- Range of M.O.s used for correlation: 1 35
- NBasis= 35 NAE= 11 NBE= 11 NFC= 0 NFV= 0
- NROrb= 35 NOA= 11 NOB= 11 NVA= 24 NVB= 24
- **** Warning!!: The largest alpha MO coefficient is 0.12145596D+02
- Leave Link 801 at Fri Dec 19 13:18:46 2014, MaxMem= 33554432 cpu: 0.0
- (Enter /home/denis/g09/l1101.exe)
- Using compressed storage, NAtomX= 7.
- Will process 8 centers per pass.
- Leave Link 1101 at Fri Dec 19 13:18:47 2014, MaxMem= 33554432 cpu: 0.2
- (Enter /home/denis/g09/l1102.exe)
- Symmetrizing basis deriv contribution to polar:
- IMax=3 JMax=2 DiffMx= 0.00D+00
- Leave Link 1102 at Fri Dec 19 13:18:47 2014, MaxMem= 33554432 cpu: 0.2
- (Enter /home/denis/g09/l1110.exe)
- Forming Gx(P) for the SCF density, NAtomX= 7.
- Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
- Do as many integral derivatives as possible in FoFDir.
- G2DrvN: MDV= 33554336.
- G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=1.
- Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
- FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
- NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
- Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
- NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
- I1Cent= 0 NGrid= 0.
- Symmetry not used in FoFCou.
- FoFDir/FoFCou used for L=0 through L=1.
- End of G2Drv Frequency-dependent properties file 721 does not exist.
- End of G2Drv Frequency-dependent properties file 722 does not exist.
- Leave Link 1110 at Fri Dec 19 13:18:49 2014, MaxMem= 33554432 cpu: 3.6
- (Enter /home/denis/g09/l1002.exe)
- Minotr: Closed shell wavefunction.
- IDoAtm=1111111
- Direct CPHF calculation.
- 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 SortEE=F KeepMc=T.
- MDV= 33554378 using IRadAn= 2.
- Generate precomputed XC quadrature information.
- Keep R1 ints in memory in canonical form, NReq=1000081.
- Symmetry not used in FoFDir.
- MinBra= 0 MaxBra= 1 Meth= 1.
- IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
- Solving linear equations simultaneously, MaxMat= 0.
- There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5.
- 21 vectors produced by pass 0 Test12= 1.10D-15 4.17D-09 XBig12= 4.61D+01 4.39D+00.
- AX will form 21 AO Fock derivatives at one time.
- 21 vectors produced by pass 1 Test12= 1.10D-15 4.17D-09 XBig12= 1.62D+01 1.31D+00.
- 21 vectors produced by pass 2 Test12= 1.10D-15 4.17D-09 XBig12= 9.55D-02 1.25D-01.
- 21 vectors produced by pass 3 Test12= 1.10D-15 4.17D-09 XBig12= 6.02D-05 2.23D-03.
- 21 vectors produced by pass 4 Test12= 1.10D-15 4.17D-09 XBig12= 2.84D-08 5.78D-05.
- 5 vectors produced by pass 5 Test12= 1.10D-15 4.17D-09 XBig12= 8.09D-12 8.02D-07.
- 1 vectors produced by pass 6 Test12= 1.10D-15 4.17D-09 XBig12= 1.62D-15 1.18D-08.
- Inverted reduced A of dimension 111 with in-core refinement.
- FullF1: Do perturbations 1 to 3.
- Isotropic polarizability for W= 0.000000 24.55 Bohr**3.
- End of Minotr Frequency-dependent properties file 721 does not exist.
- End of Minotr Frequency-dependent properties file 722 does not exist.
- Leave Link 1002 at Fri Dec 19 13:18:52 2014, MaxMem= 33554432 cpu: 4.8
- (Enter /home/denis/g09/l601.exe)
- Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
- **********************************************************************
- Population analysis using the SCF density.
- **********************************************************************
- Orbital symmetries:
- Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
- The electronic state is 1-A.
- Alpha occ. eigenvalues -- -10.14344 -10.12580 -10.11170 -0.77854 -0.70301
- Alpha occ. eigenvalues -- -0.52558 -0.45680 -0.43175 -0.43174 -0.26530
- Alpha occ. eigenvalues -- -0.26530
- Alpha virt. eigenvalues -- 0.06455 0.06456 0.13227 0.15050 0.19986
- Alpha virt. eigenvalues -- 0.19987 0.25689 0.49119 0.68594 0.70692
- Alpha virt. eigenvalues -- 0.70693 0.79403 0.79404 0.90066 0.90069
- Alpha virt. eigenvalues -- 0.97185 1.03442 1.03444 1.04998 1.12528
- Alpha virt. eigenvalues -- 1.22958 1.40289 2.02609 2.07155
- Molecular Orbital Coefficients:
- 1 2 3 4 5
- O O O O O
- Eigenvalues -- -10.14344 -10.12580 -10.11170 -0.77854 -0.70301
- 1 1 C 1S -0.00070 0.00939 0.98514 -0.09968 0.16078
- 2 2S 0.00025 -0.00694 0.10466 0.11485 -0.17890
- 3 2PX 0.00032 -0.00627 0.00230 0.10374 -0.11360
- 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 3S 0.02442 0.04849 -0.11260 0.18417 -0.38540
- 7 3PX 0.01096 0.03608 -0.05075 0.01740 -0.03930
- 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 2 C 1S -0.02806 0.98467 -0.01067 -0.16111 0.08058
- 11 2S -0.00523 0.10394 -0.00951 0.18488 -0.09366
- 12 2PX -0.00265 -0.00188 0.00686 -0.00082 0.25202
- 13 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000
- 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 3S 0.01696 -0.09087 0.07301 0.26715 -0.16253
- 16 3PX 0.04252 0.02473 -0.06118 -0.00011 -0.01866
- 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 19 3 H 1S 0.00007 0.00049 -0.00608 0.03396 -0.07566
- 20 2S 0.00162 0.00974 -0.00184 0.00128 -0.01788
- 21 4 C 1S 0.98618 0.02814 0.00050 -0.15588 -0.13746
- 22 2S 0.11371 0.00129 0.00011 0.15003 0.13371
- 23 2PX 0.00045 0.00283 -0.00066 -0.06107 0.01219
- 24 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001
- 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 26 3S -0.11123 -0.00003 0.01908 0.43513 0.45795
- 27 3PX 0.01501 -0.00795 -0.00813 -0.01813 -0.02009
- 28 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00001
- 29 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
- 30 5 H 1S 0.00066 -0.00092 -0.00028 0.07372 0.07964
- 31 2S 0.01576 0.00348 0.00022 -0.00512 0.01383
- 32 6 H 1S 0.00066 -0.00092 -0.00028 0.07372 0.07964
- 33 2S 0.01576 0.00348 0.00022 -0.00512 0.01383
- 34 7 H 1S 0.00066 -0.00092 -0.00028 0.07372 0.07964
- 35 2S 0.01576 0.00348 0.00022 -0.00511 0.01383
- 6 7 8 9 10
- O O O O O
- Eigenvalues -- -0.52558 -0.45680 -0.43175 -0.43174 -0.26530
- 1 1 C 1S 0.09621 -0.01836 0.00000 0.00000 0.00000
- 2 2S -0.10110 0.02405 0.00000 0.00000 0.00000
- 3 2PX 0.30887 0.22962 -0.00003 0.00002 -0.00002
- 4 2PY 0.00001 0.00002 0.06009 0.00338 0.36234
- 5 2PZ -0.00001 -0.00001 -0.00338 0.06010 -0.00995
- 6 3S -0.23352 -0.03993 0.00001 -0.00001 -0.00001
- 7 3PX 0.20759 0.08409 0.00000 0.00000 -0.00003
- 8 3PY 0.00001 0.00001 0.04000 0.00225 0.33759
- 9 3PZ -0.00001 0.00000 -0.00225 0.04001 -0.00927
- 10 2 C 1S -0.10442 0.04725 -0.00001 0.00001 0.00000
- 11 2S 0.11543 -0.05318 0.00002 -0.00001 0.00000
- 12 2PX 0.00556 -0.33973 0.00006 -0.00003 -0.00001
- 13 2PY 0.00000 0.00001 0.13796 0.00776 0.34005
- 14 2PZ 0.00000 -0.00001 -0.00776 0.13797 -0.00934
- 15 3S 0.22515 -0.14834 0.00004 -0.00002 0.00001
- 16 3PX 0.09309 -0.21412 0.00005 -0.00003 -0.00003
- 17 3PY 0.00000 0.00001 0.09137 0.00514 0.31178
- 18 3PZ 0.00000 0.00000 -0.00514 0.09139 -0.00856
- 19 3 H 1S -0.26069 -0.12603 0.00002 -0.00001 0.00000
- 20 2S -0.16019 -0.11518 0.00002 -0.00001 0.00000
- 21 4 C 1S 0.03517 -0.01677 0.00000 0.00000 0.00000
- 22 2S -0.02993 0.00774 0.00001 0.00000 0.00000
- 23 2PX -0.14525 0.34363 -0.00003 0.00002 0.00000
- 24 2PY 0.00000 0.00004 0.37839 0.02128 -0.10516
- 25 2PZ 0.00000 -0.00002 -0.02128 0.37839 0.00289
- 26 3S -0.17403 0.10695 -0.00001 0.00000 0.00002
- 27 3PX -0.05959 0.20799 -0.00001 0.00001 -0.00001
- 28 3PY 0.00000 0.00003 0.29251 0.01645 -0.08842
- 29 3PZ 0.00000 -0.00002 -0.01645 0.29251 0.00243
- 30 5 H 1S -0.05392 0.09174 -0.09847 0.21594 0.04127
- 31 2S -0.03548 0.07866 -0.08377 0.18372 0.05281
- 32 6 H 1S -0.05393 0.09177 -0.13780 -0.19322 0.06414
- 33 2S -0.03549 0.07868 -0.11723 -0.16438 0.08206
- 34 7 H 1S -0.05394 0.09183 0.23622 -0.02270 -0.10540
- 35 2S -0.03549 0.07872 0.20095 -0.01931 -0.13486
- 11 12 13 14 15
- O V V V V
- Eigenvalues -- -0.26530 0.06455 0.06456 0.13227 0.15050
- 1 1 C 1S 0.00000 -0.00001 0.00000 -0.08216 0.10935
- 2 2S 0.00000 0.00001 0.00000 0.08162 -0.07520
- 3 2PX 0.00001 -0.00002 0.00000 -0.03881 0.19133
- 4 2PY 0.00995 0.33472 0.05048 -0.00002 0.00001
- 5 2PZ 0.36234 -0.05048 0.33471 0.00001 0.00000
- 6 3S 0.00000 0.00000 0.00001 0.43493 -0.63034
- 7 3PX 0.00001 -0.00011 0.00003 -0.62128 1.24135
- 8 3PY 0.00927 0.66163 0.09979 -0.00006 0.00006
- 9 3PZ 0.33760 -0.09979 0.66162 0.00002 -0.00003
- 10 2 C 1S 0.00000 0.00001 0.00000 0.05549 -0.05865
- 11 2S 0.00000 0.00000 0.00000 -0.02319 0.10562
- 12 2PX 0.00000 0.00001 -0.00001 0.01991 -0.09499
- 13 2PY 0.00934 -0.34957 -0.05273 0.00001 0.00000
- 14 2PZ 0.34004 0.05272 -0.34957 0.00000 0.00000
- 15 3S 0.00000 -0.00001 0.00001 -0.21433 -0.28178
- 16 3PX 0.00000 -0.00007 0.00003 -0.52535 0.72038
- 17 3PY 0.00856 -0.61192 -0.09229 0.00002 0.00002
- 18 3PZ 0.31177 0.09230 -0.61193 0.00000 -0.00001
- 19 3 H 1S 0.00000 -0.00001 0.00000 -0.08763 0.12589
- 20 2S 0.00000 -0.00008 0.00002 -0.96219 1.75989
- 21 4 C 1S 0.00000 -0.00001 0.00000 -0.16672 -0.06357
- 22 2S 0.00000 0.00001 0.00000 0.08239 0.03534
- 23 2PX 0.00000 -0.00003 0.00001 0.04325 0.16731
- 24 2PY -0.00289 -0.06089 -0.00919 0.00000 -0.00005
- 25 2PZ -0.10517 0.00918 -0.06089 0.00000 0.00002
- 26 3S -0.00001 0.00009 -0.00004 2.23805 0.65448
- 27 3PX 0.00000 -0.00008 0.00003 0.13461 0.69214
- 28 3PY -0.00243 -0.31624 -0.04770 -0.00002 -0.00018
- 29 3PZ -0.08844 0.04770 -0.31623 0.00000 0.00008
- 30 5 H 1S -0.09789 -0.06298 0.10968 -0.02532 -0.01934
- 31 2S -0.12525 -0.28294 0.49268 -0.88999 -0.57615
- 32 6 H 1S 0.08469 -0.06349 -0.10938 -0.02533 -0.01934
- 33 2S 0.10835 -0.28522 -0.49134 -0.89004 -0.57610
- 34 7 H 1S 0.01320 0.12647 -0.00029 -0.02534 -0.01932
- 35 2S 0.01689 0.56808 -0.00131 -0.89012 -0.57593
- 16 17 18 19 20
- V V V V V
- Eigenvalues -- 0.19986 0.19987 0.25689 0.49119 0.68594
- 1 1 C 1S 0.00000 -0.00001 0.01961 -0.10904 0.03313
- 2 2S 0.00000 0.00000 -0.08272 -0.09707 0.37285
- 3 2PX 0.00003 -0.00005 -0.27144 0.17920 0.27237
- 4 2PY 0.00021 -0.11652 0.00001 0.00000 -0.00021
- 5 2PZ -0.11653 -0.00021 0.00000 0.00000 0.00008
- 6 3S -0.00011 0.00018 0.82185 5.56724 -0.46224
- 7 3PX 0.00006 -0.00013 -0.23594 4.66624 -1.41846
- 8 3PY 0.00066 -0.36144 0.00008 0.00022 0.00016
- 9 3PZ -0.36143 -0.00066 -0.00005 -0.00011 -0.00006
- 10 2 C 1S 0.00001 -0.00002 -0.13630 0.09104 -0.01128
- 11 2S 0.00000 0.00001 0.03529 0.02331 0.33572
- 12 2PX -0.00003 0.00005 0.28548 0.25715 -0.39838
- 13 2PY -0.00032 0.17739 -0.00003 0.00000 -0.00026
- 14 2PZ 0.17739 0.00033 0.00002 0.00000 0.00011
- 15 3S -0.00011 0.00022 1.94543 -4.19385 1.56928
- 16 3PX -0.00007 0.00009 1.51391 5.67979 0.39695
- 17 3PY -0.00105 0.57351 -0.00013 0.00009 0.00011
- 18 3PZ 0.57348 0.00105 0.00007 -0.00005 -0.00004
- 19 3 H 1S 0.00000 -0.00001 0.02967 -0.34230 0.54773
- 20 2S 0.00013 -0.00027 -0.65918 2.04505 -1.24486
- 21 4 C 1S -0.00001 0.00002 0.09126 0.02784 -0.01490
- 22 2S 0.00001 -0.00001 -0.02553 0.15487 0.08438
- 23 2PX 0.00000 0.00000 0.29813 -0.42100 -0.67816
- 24 2PY 0.00071 -0.38738 0.00004 0.00002 -0.00011
- 25 2PZ -0.38737 -0.00071 -0.00002 -0.00001 0.00004
- 26 3S 0.00008 -0.00017 -1.47343 -2.66540 -0.38367
- 27 3PX -0.00003 0.00003 1.76740 2.15146 1.23129
- 28 3PY 0.00244 -1.33417 0.00014 -0.00009 0.00025
- 29 3PZ -1.33408 -0.00244 -0.00008 0.00005 -0.00010
- 30 5 H 1S 0.05011 -0.01942 -0.05746 -0.07344 -0.10293
- 31 2S 1.40662 -0.54520 -0.17814 -0.03708 -0.10926
- 32 6 H 1S -0.04187 -0.03367 -0.05746 -0.07346 -0.10301
- 33 2S -1.17541 -0.94563 -0.17834 -0.03710 -0.10929
- 34 7 H 1S -0.00823 0.05308 -0.05744 -0.07349 -0.10322
- 35 2S -0.23118 1.49085 -0.17868 -0.03711 -0.10936
- 21 22 23 24 25
- V V V V V
- Eigenvalues -- 0.70692 0.70693 0.79403 0.79404 0.90066
- 1 1 C 1S 0.00001 -0.00001 0.00000 0.00000 0.00000
- 2 2S 0.00009 -0.00013 0.00000 0.00001 0.00000
- 3 2PX 0.00006 -0.00008 0.00002 -0.00005 -0.00003
- 4 2PY 0.13868 -0.56953 -0.00355 0.81100 0.02053
- 5 2PZ -0.56950 -0.13868 0.81095 0.00354 -0.36929
- 6 3S -0.00017 0.00018 -0.00016 0.00025 0.00001
- 7 3PX -0.00035 0.00045 -0.00012 0.00020 0.00010
- 8 3PY -0.12853 0.52787 0.00333 -0.76160 -0.04722
- 9 3PZ 0.52786 0.12854 -0.76146 -0.00332 0.84939
- 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 2S 0.00011 -0.00014 0.00003 -0.00004 0.00000
- 12 2PX -0.00008 0.00012 0.00003 -0.00005 0.00001
- 13 2PY 0.15960 -0.65543 0.00078 -0.17942 -0.04281
- 14 2PZ -0.65539 -0.15958 -0.17917 -0.00078 0.77006
- 15 3S 0.00036 -0.00048 0.00005 -0.00010 -0.00013
- 16 3PX 0.00000 -0.00008 -0.00020 0.00032 -0.00004
- 17 3PY -0.08083 0.33192 -0.00015 0.03408 0.08311
- 18 3PZ 0.33185 0.08080 0.03374 0.00015 -1.49469
- 19 3 H 1S 0.00013 -0.00019 0.00000 0.00001 0.00002
- 20 2S -0.00030 0.00041 -0.00003 0.00004 0.00003
- 21 4 C 1S -0.00001 0.00001 0.00000 0.00000 0.00000
- 22 2S 0.00004 -0.00005 0.00001 -0.00002 0.00000
- 23 2PX -0.00019 0.00025 -0.00003 0.00006 0.00001
- 24 2PY 0.08982 -0.36887 0.00220 -0.50509 0.03844
- 25 2PZ -0.36895 -0.08984 -0.50522 -0.00221 -0.69110
- 26 3S -0.00002 0.00008 0.00010 -0.00015 0.00007
- 27 3PX 0.00025 -0.00038 -0.00008 0.00012 -0.00011
- 28 3PY -0.16576 0.68072 -0.00447 1.02361 -0.09120
- 29 3PZ 0.68082 0.16578 1.02378 0.00447 1.63969
- 30 5 H 1S -0.32182 0.04297 -0.37736 0.14511 -0.04906
- 31 2S -0.10555 0.01416 -0.13717 0.05279 -0.65601
- 32 6 H 1S 0.19811 0.25721 0.31445 0.25420 0.03843
- 33 2S 0.06489 0.08440 0.11424 0.09243 0.51376
- 34 7 H 1S 0.12368 -0.30012 0.06301 -0.39948 0.01066
- 35 2S 0.04051 -0.09837 0.02287 -0.14512 0.14224
- 26 27 28 29 30
- V V V V V
- Eigenvalues -- 0.90069 0.97185 1.03442 1.03444 1.04998
- 1 1 C 1S 0.00000 -0.00849 0.00000 0.00000 -0.01432
- 2 2S -0.00001 0.02665 0.00000 -0.00002 0.19699
- 3 2PX 0.00006 -0.19894 0.00000 0.00007 -0.96707
- 4 2PY -0.36912 -0.00006 0.00017 -0.12475 -0.00007
- 5 2PZ -0.02053 0.00004 -0.12471 -0.00017 0.00002
- 6 3S 0.00006 1.60084 0.00000 -0.00004 0.91532
- 7 3PX -0.00017 1.50054 0.00002 -0.00031 3.94584
- 8 3PY 0.84924 0.00010 -0.00040 0.30473 0.00027
- 9 3PZ 0.04723 -0.00008 0.30463 0.00042 -0.00011
- 10 2 C 1S 0.00000 0.04566 0.00001 -0.00001 0.00501
- 11 2S -0.00002 -0.47404 -0.00005 0.00009 -0.30635
- 12 2PX -0.00004 -0.49225 -0.00002 0.00004 -0.21836
- 13 2PY 0.76994 0.00002 -0.00039 0.29643 0.00006
- 14 2PZ 0.04282 -0.00004 0.29636 0.00041 -0.00001
- 15 3S 0.00020 -0.97891 0.00001 0.00017 -2.36775
- 16 3PX 0.00018 2.10094 0.00001 -0.00007 1.57148
- 17 3PY -1.49468 0.00009 0.00066 -0.50008 -0.00013
- 18 3PZ -0.08311 0.00000 -0.49992 -0.00070 0.00003
- 19 3 H 1S -0.00004 0.04352 0.00001 -0.00006 0.37550
- 20 2S -0.00005 0.52410 0.00000 -0.00013 1.92730
- 21 4 C 1S 0.00000 -0.09367 -0.00001 0.00001 -0.00021
- 22 2S 0.00001 0.17682 0.00003 -0.00006 -0.00961
- 23 2PX 0.00001 0.32753 -0.00003 0.00007 -0.37531
- 24 2PY -0.69133 0.00018 -0.00085 0.61622 0.00000
- 25 2PZ -0.03844 -0.00007 0.61630 0.00084 0.00001
- 26 3S -0.00017 -1.03310 -0.00003 0.00005 -0.17246
- 27 3PX 0.00018 0.23005 0.00002 -0.00005 0.55194
- 28 3PY 1.64026 -0.00045 0.00078 -0.55519 0.00010
- 29 3PZ 0.09118 0.00019 -0.55544 -0.00075 -0.00005
- 30 5 H 1S 0.01602 -0.59731 -0.88875 0.34498 0.16881
- 31 2S 0.21464 0.35505 1.20336 -0.46702 -0.23706
- 32 6 H 1S 0.03443 -0.59734 0.74302 0.59727 0.16881
- 33 2S 0.46113 0.35521 -1.00607 -0.80856 -0.23711
- 34 7 H 1S -0.05060 -0.59737 0.14561 -0.94206 0.16868
- 35 2S -0.67569 0.35559 -0.19719 1.27542 -0.23706
- 31 32 33 34 35
- V V V V V
- Eigenvalues -- 1.12528 1.22958 1.40289 2.02609 2.07155
- 1 1 C 1S 0.09636 0.00039 -0.03464 0.00292 -0.02957
- 2 2S -1.04107 0.32092 -0.06377 0.89652 -1.11323
- 3 2PX -0.02051 -0.38832 0.47204 0.31588 -0.09869
- 4 2PY 0.00002 -0.00001 0.00001 0.00002 -0.00001
- 5 2PZ -0.00001 0.00001 0.00000 -0.00001 0.00000
- 6 3S -2.72616 1.15964 4.60652 -3.11578 12.14560
- 7 3PX -3.73732 0.04750 2.58372 -2.87520 8.00077
- 8 3PY -0.00020 0.00000 0.00017 -0.00008 0.00042
- 9 3PZ 0.00009 -0.00001 -0.00009 0.00004 -0.00021
- 10 2 C 1S -0.01664 -0.04202 0.06350 -0.01904 0.01929
- 11 2S -0.66234 0.28238 -0.94803 -1.04975 0.62900
- 12 2PX -0.24505 -0.85181 -0.25831 0.09988 -0.66967
- 13 2PY -0.00001 -0.00003 0.00002 0.00000 -0.00001
- 14 2PZ 0.00000 0.00001 -0.00002 0.00000 0.00000
- 15 3S 4.36803 0.26742 -1.44267 5.72155 -7.94380
- 16 3PX -3.60210 2.60329 5.35994 -0.62380 11.86865
- 17 3PY -0.00007 0.00005 0.00001 -0.00013 0.00013
- 18 3PZ 0.00005 -0.00001 0.00000 0.00007 -0.00007
- 19 3 H 1S -0.35018 -0.88634 0.49573 -0.30322 0.59038
- 20 2S -1.49009 0.40866 0.23214 -0.72997 1.68073
- 21 4 C 1S -0.03750 0.03817 0.07410 0.07215 0.09894
- 22 2S 0.00954 -0.29373 -0.77710 1.56496 1.31033
- 23 2PX -0.55376 -0.01632 0.17317 -0.03877 0.38081
- 24 2PY 0.00002 0.00001 0.00002 -0.00001 -0.00002
- 25 2PZ -0.00001 -0.00001 -0.00001 0.00000 0.00001
- 26 3S 1.59161 -0.98481 -1.50813 -3.69924 -7.76185
- 27 3PX -0.01499 0.95536 1.67242 0.81929 2.44587
- 28 3PY 0.00005 -0.00010 -0.00017 0.00015 -0.00008
- 29 3PZ -0.00002 0.00005 0.00009 -0.00008 0.00004
- 30 5 H 1S -0.01272 0.19239 0.28032 0.29212 0.35696
- 31 2S -0.19495 -0.30404 -0.58139 0.38892 0.35911
- 32 6 H 1S -0.01275 0.19241 0.28034 0.29208 0.35697
- 33 2S -0.19494 -0.30405 -0.58137 0.38890 0.35909
- 34 7 H 1S -0.01278 0.19249 0.28038 0.29200 0.35699
- 35 2S -0.19494 -0.30409 -0.58135 0.38887 0.35906
- Density Matrix:
- 1 2 3 4 5
- 1 1 C 1S 2.03195
- 2 2S 0.10533 0.13400
- 3 2PX -0.00180 0.01363 0.34367
- 4 2PY 0.00000 0.00000 0.00000 0.27002
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27002
- 6 3S -0.42509 0.20126 -0.03792 -0.00001 0.00000
- 7 3PX -0.07858 -0.03099 0.17871 -0.00001 0.00000
- 8 3PY 0.00000 0.00000 0.00000 0.24965 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24966
- 10 2 C 1S 0.03372 -0.05836 -0.10695 0.00000 0.00000
- 11 2S -0.05959 0.04665 0.10517 0.00000 0.00000
- 12 2PX 0.10824 -0.10636 -0.20996 -0.00001 0.00001
- 13 2PY 0.00000 0.00000 -0.00002 0.26324 0.00000
- 14 2PZ 0.00000 0.00000 0.00001 0.00000 0.26324
- 15 3S 0.08535 0.08341 0.16480 0.00001 0.00000
- 16 3PX -0.10035 -0.03560 -0.03718 -0.00002 0.00000
- 17 3PY 0.00000 0.00000 -0.00002 0.23712 0.00000
- 18 3PZ 0.00000 0.00000 0.00001 0.00000 0.23712
- 19 3 H 1S -0.08861 0.08024 -0.19472 -0.00001 0.00000
- 20 2S -0.03604 0.03302 -0.14765 -0.00001 0.00000
- 21 4 C 1S -0.00561 0.00567 0.01320 0.00000 0.00000
- 22 2S 0.00712 -0.00689 -0.01413 0.00000 0.00000
- 23 2PX -0.02572 0.02733 0.05260 0.00000 0.00000
- 24 2PY 0.00000 0.00000 0.00000 -0.03065 0.00000
- 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03065
- 26 3S 0.06084 -0.01963 -0.07214 0.00001 0.00000
- 27 3PX -0.03814 0.02349 0.05957 0.00000 0.00000
- 28 3PY 0.00000 0.00000 0.00000 -0.02886 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02887
- 30 5 H 1S -0.00340 0.00371 0.00604 0.01759 -0.04514
- 31 2S -0.00378 0.00484 0.00997 0.02695 -0.06917
- 32 6 H 1S -0.00340 0.00372 0.00604 0.03030 0.03780
- 33 2S -0.00378 0.00484 0.00998 0.04642 0.05792
- 34 7 H 1S -0.00340 0.00372 0.00605 -0.04788 0.00734
- 35 2S -0.00378 0.00484 0.00998 -0.07338 0.01124
- 6 7 8 9 10
- 6 3S 0.50840
- 7 3PX -0.05150 0.11202
- 8 3PY -0.00001 -0.00001 0.23132
- 9 3PZ 0.00000 0.00000 0.00000 0.23133
- 10 2 C 1S 0.02006 0.02417 0.00000 0.00000 2.03211
- 11 2S 0.10260 0.06113 0.00000 0.00000 0.10140
- 12 2PX -0.17188 -0.07555 -0.00001 0.00000 0.00392
- 13 2PY -0.00001 -0.00002 0.24084 0.00000 0.00000
- 14 2PZ 0.00000 0.00000 0.00000 0.24084 0.00000
- 15 3S 0.10595 0.07701 0.00001 0.00000 -0.35478
- 16 3PX 0.00622 0.01303 -0.00001 0.00000 0.00498
- 17 3PY -0.00001 -0.00002 0.21800 0.00000 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.21800 0.00000
- 19 3 H 1S 0.20406 -0.12165 -0.00001 0.00000 0.02048
- 20 2S 0.09970 -0.08350 0.00000 0.00000 0.03840
- 21 4 C 1S 0.08424 0.04076 0.00000 0.00000 0.01921
- 22 2S -0.02878 -0.01384 0.00000 0.00000 -0.02366
- 23 2PX 0.00895 -0.00532 0.00000 0.00000 0.09002
- 24 2PY 0.00001 0.00001 -0.04068 0.00000 -0.00001
- 25 2PZ 0.00000 0.00000 0.00000 -0.04069 0.00000
- 26 3S -0.12970 -0.07950 0.00001 0.00000 -0.01417
- 27 3PX 0.02182 0.01176 0.00000 0.00000 0.01839
- 28 3PY 0.00001 0.00001 -0.03627 0.00000 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 -0.03628 0.00000
- 30 5 H 1S -0.01637 -0.01068 0.01915 -0.04914 0.00718
- 31 2S -0.00120 -0.00220 0.02746 -0.07047 0.02468
- 32 6 H 1S -0.01637 -0.01068 0.03298 0.04115 0.00718
- 33 2S -0.00120 -0.00219 0.04729 0.05901 0.02468
- 34 7 H 1S -0.01636 -0.01067 -0.05212 0.00799 0.00718
- 35 2S -0.00119 -0.00218 -0.07475 0.01145 0.02468
- 11 12 13 14 15
- 11 2S 0.14006
- 12 2PX -0.01059 0.35804
- 13 2PY 0.00000 0.00000 0.26963
- 14 2PZ 0.00000 0.00000 0.00000 0.26962
- 15 3S 0.17653 0.02219 0.00001 0.00000 0.36872
- 16 3PX 0.05358 0.13596 -0.00001 0.00000 0.09947
- 17 3PY 0.00000 0.00000 0.23749 0.00000 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.23749 0.00000
- 19 3 H 1S -0.01983 0.04446 0.00000 0.00000 -0.03824
- 20 2S -0.01886 0.06740 0.00000 0.00000 -0.03345
- 21 4 C 1S -0.02645 -0.06257 0.00000 0.00000 0.01062
- 22 2S 0.02177 0.06095 0.00000 0.00000 0.02456
- 23 2PX -0.09435 -0.22888 0.00000 0.00000 -0.20454
- 24 2PY 0.00001 0.00001 0.03317 0.00000 0.00002
- 25 2PZ 0.00000 -0.00001 0.00000 0.03317 -0.00001
- 26 3S 0.02435 0.15636 0.00001 0.00000 -0.02744
- 27 3PX -0.04048 -0.15224 0.00000 0.00000 -0.09093
- 28 3PY 0.00000 0.00001 0.02078 0.00000 0.00001
- 29 3PZ 0.00000 -0.00001 0.00000 0.02078 -0.00001
- 30 5 H 1S -0.01006 -0.02294 0.00243 -0.00623 -0.03786
- 31 2S -0.02049 -0.04698 0.01332 -0.03417 -0.04662
- 32 6 H 1S -0.01006 -0.02295 0.00418 0.00522 -0.03786
- 33 2S -0.02049 -0.04697 0.02294 0.02862 -0.04662
- 34 7 H 1S -0.01006 -0.02295 -0.00661 0.00101 -0.03786
- 35 2S -0.02049 -0.04697 -0.03626 0.00555 -0.04662
- 16 17 18 19 20
- 16 3PX 0.12205
- 17 3PY -0.00001 0.21131
- 18 3PZ 0.00000 0.00000 0.21131
- 19 3 H 1S 0.00903 0.00000 0.00000 0.18152
- 20 2S 0.02102 0.00000 0.00000 0.11538 0.07870
- 21 4 C 1S 0.10409 0.00000 0.00000 -0.00374 0.00086
- 22 2S -0.00419 0.00000 0.00000 0.00363 0.00380
- 23 2PX -0.17438 0.00000 0.00000 -0.01687 -0.03316
- 24 2PY 0.00003 0.00375 0.00000 0.00000 0.00000
- 25 2PZ -0.00001 0.00000 0.00375 0.00000 0.00000
- 26 3S -0.10718 0.00002 0.00000 0.02379 0.01542
- 27 3PX -0.09753 0.00000 0.00000 -0.01945 -0.02823
- 28 3PY 0.00002 -0.00155 0.00000 0.00000 0.00000
- 29 3PZ -0.00001 0.00000 -0.00156 0.00000 0.00000
- 30 5 H 1S -0.05229 0.00829 -0.02126 -0.00206 -0.00654
- 31 2S -0.03934 0.01737 -0.04456 -0.00377 -0.00715
- 32 6 H 1S -0.05229 0.01428 0.01781 -0.00206 -0.00654
- 33 2S -0.03934 0.02991 0.03732 -0.00377 -0.00715
- 34 7 H 1S -0.05228 -0.02256 0.00346 -0.00206 -0.00654
- 35 2S -0.03932 -0.04728 0.00724 -0.00377 -0.00715
- 21 22 23 24 25
- 21 4 C 1S 2.03611
- 22 2S 0.13844 0.10855
- 23 2PX -0.00500 -0.00094 0.28613
- 24 2PY 0.00000 0.00000 0.00000 0.30940
- 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.30940
- 26 3S -0.49675 0.23981 0.08194 -0.00001 0.00001
- 27 3PX 0.02915 -0.00063 0.16196 0.00001 -0.00001
- 28 3PY 0.00001 0.00000 0.00000 0.24068 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.24068
- 30 5 H 1S -0.05049 0.04821 0.07166 -0.07344 0.18844
- 31 2S 0.02395 0.00909 0.06537 -0.06595 0.16925
- 32 6 H 1S -0.05050 0.04821 0.07167 -0.12648 -0.15780
- 33 2S 0.02395 0.00910 0.06538 -0.11359 -0.14173
- 34 7 H 1S -0.05050 0.04822 0.07170 0.19990 -0.03062
- 35 2S 0.02394 0.00910 0.06539 0.17953 -0.02750
- 26 27 28 29 30
- 26 3S 0.90705
- 27 3PX 0.02740 0.09579
- 28 3PY -0.00002 0.00001 0.18732
- 29 3PZ 0.00001 0.00000 0.00000 0.18732
- 30 5 H 1S 0.17534 0.03876 -0.05732 0.14708 0.18143
- 31 2S 0.03389 0.03700 -0.05169 0.13264 0.14444
- 32 6 H 1S 0.17534 0.03877 -0.09873 -0.12317 -0.02138
- 33 2S 0.03390 0.03700 -0.08903 -0.11108 -0.04262
- 34 7 H 1S 0.17534 0.03879 0.15602 -0.02390 -0.02139
- 35 2S 0.03390 0.03702 0.14070 -0.02155 -0.04262
- 31 32 33 34 35
- 31 2S 0.13434
- 32 6 H 1S -0.04262 0.18143
- 33 2S -0.04338 0.14444 0.13433
- 34 7 H 1S -0.04262 -0.02139 -0.04262 0.18143
- 35 2S -0.04338 -0.04262 -0.04338 0.14444 0.13432
- Full Mulliken population analysis:
- 1 2 3 4 5
- 1 1 C 1S 2.03195
- 2 2S 0.02016 0.13400
- 3 2PX 0.00000 0.00000 0.34367
- 4 2PY 0.00000 0.00000 0.00000 0.27002
- 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27002
- 6 3S -0.07665 0.15323 0.00000 0.00000 0.00000
- 7 3PX 0.00000 0.00000 0.09453 0.00000 0.00000
- 8 3PY 0.00000 0.00000 0.00000 0.13206 0.00000
- 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13206
- 10 2 C 1S 0.00000 -0.00087 -0.00401 0.00000 0.00000
- 11 2S -0.00088 0.00812 0.02769 0.00000 0.00000
- 12 2PX -0.00406 0.02801 0.07143 0.00000 0.00000
- 13 2PY 0.00000 0.00000 0.00000 0.02786 0.00000
- 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.02786
- 15 3S 0.00569 0.02865 0.03865 0.00000 0.00000
- 16 3PX 0.01315 0.01927 0.00560 0.00000 0.00000
- 17 3PY 0.00000 0.00000 0.00000 0.05492 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.05492
- 19 3 H 1S -0.00189 0.01665 0.06009 0.00000 0.00000
- 20 2S -0.00300 0.01357 0.03485 0.00000 0.00000
- 21 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000
- 23 2PX 0.00000 -0.00001 -0.00004 0.00000 0.00000
- 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
- 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
- 26 3S 0.00009 -0.00031 -0.00157 0.00000 0.00000
- 27 3PX 0.00024 -0.00129 -0.00404 0.00000 0.00000
- 28 3PY 0.00000 0.00000 0.00000 -0.00028 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00028
- 30 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 31 2S 0.00000 0.00002 0.00005 -0.00002 -0.00011
- 32 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 33 2S 0.00000 0.00002 0.00005 -0.00005 -0.00007
- 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
- 35 2S 0.00000 0.00002 0.00005 -0.00012 0.00000
- 6 7 8 9 10
- 6 3S 0.50840
- 7 3PX 0.00000 0.11202
- 8 3PY 0.00000 0.00000 0.23132
- 9 3PZ 0.00000 0.00000 0.00000 0.23133
- 10 2 C 1S 0.00134 0.00317 0.00000 0.00000 2.03211
- 11 2S 0.03524 0.03309 0.00000 0.00000 0.01941
- 12 2PX 0.04031 0.01138 0.00000 0.00000 0.00000
- 13 2PY 0.00000 0.00000 0.05579 0.00000 0.00000
- 14 2PZ 0.00000 0.00000 0.00000 0.05579 0.00000
- 15 3S 0.06345 0.04670 0.00000 0.00000 -0.06397
- 16 3PX -0.00377 -0.00020 0.00000 0.00000 0.00000
- 17 3PY 0.00000 0.00000 0.13056 0.00000 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.13056 0.00000
- 19 3 H 1S 0.07097 0.06164 0.00000 0.00000 0.00000
- 20 2S 0.06773 0.04899 0.00000 0.00000 0.00024
- 21 4 C 1S 0.00012 0.00026 0.00000 0.00000 0.00000
- 22 2S -0.00045 -0.00076 0.00000 0.00000 -0.00007
- 23 2PX -0.00019 0.00036 0.00000 0.00000 -0.00082
- 24 2PY 0.00000 0.00000 -0.00040 0.00000 0.00000
- 25 2PZ 0.00000 0.00000 0.00000 -0.00040 0.00000
- 26 3S -0.01080 -0.01476 0.00000 0.00000 -0.00061
- 27 3PX -0.00405 -0.00389 0.00000 0.00000 -0.00186
- 28 3PY 0.00000 0.00000 -0.00302 0.00000 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 -0.00302 0.00000
- 30 5 H 1S -0.00003 -0.00008 -0.00002 -0.00011 0.00000
- 31 2S -0.00004 -0.00016 -0.00025 -0.00161 0.00025
- 32 6 H 1S -0.00003 -0.00008 -0.00005 -0.00008 0.00000
- 33 2S -0.00004 -0.00016 -0.00073 -0.00113 0.00025
- 34 7 H 1S -0.00003 -0.00008 -0.00013 0.00000 0.00000
- 35 2S -0.00004 -0.00016 -0.00182 -0.00004 0.00025
- 11 12 13 14 15
- 11 2S 0.14006
- 12 2PX 0.00000 0.35804
- 13 2PY 0.00000 0.00000 0.26963
- 14 2PZ 0.00000 0.00000 0.00000 0.26962
- 15 3S 0.13440 0.00000 0.00000 0.00000 0.36872
- 16 3PX 0.00000 0.07192 0.00000 0.00000 0.00000
- 17 3PY 0.00000 0.00000 0.12562 0.00000 0.00000
- 18 3PZ 0.00000 0.00000 0.00000 0.12562 0.00000
- 19 3 H 1S -0.00001 -0.00008 0.00000 0.00000 -0.00132
- 20 2S -0.00095 -0.00392 0.00000 0.00000 -0.00577
- 21 4 C 1S -0.00008 -0.00057 0.00000 0.00000 0.00046
- 22 2S 0.00163 0.00808 0.00000 0.00000 0.00591
- 23 2PX 0.01251 0.04765 0.00000 0.00000 0.03995
- 24 2PY 0.00000 0.00000 0.00139 0.00000 0.00000
- 25 2PZ 0.00000 0.00000 0.00000 0.00139 0.00000
- 26 3S 0.00586 0.03054 0.00000 0.00000 -0.01308
- 27 3PX 0.01849 0.03379 0.00000 0.00000 0.05277
- 28 3PY 0.00000 0.00000 0.00334 0.00000 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 0.00333 0.00000
- 30 5 H 1S -0.00002 -0.00010 0.00000 -0.00001 -0.00198
- 31 2S -0.00150 -0.00326 -0.00019 -0.00123 -0.01028
- 32 6 H 1S -0.00002 -0.00010 -0.00001 -0.00001 -0.00198
- 33 2S -0.00150 -0.00326 -0.00055 -0.00086 -0.01028
- 34 7 H 1S -0.00002 -0.00010 -0.00002 0.00000 -0.00198
- 35 2S -0.00150 -0.00326 -0.00138 -0.00003 -0.01028
- 16 17 18 19 20
- 16 3PX 0.12205
- 17 3PY 0.00000 0.21131
- 18 3PZ 0.00000 0.00000 0.21131
- 19 3 H 1S -0.00097 0.00000 0.00000 0.18152
- 20 2S -0.00668 0.00000 0.00000 0.07452 0.07870
- 21 4 C 1S 0.01053 0.00000 0.00000 0.00000 0.00000
- 22 2S -0.00191 0.00000 0.00000 0.00000 0.00000
- 23 2PX 0.03871 0.00000 0.00000 0.00000 0.00003
- 24 2PY 0.00000 0.00060 0.00000 0.00000 0.00000
- 25 2PZ 0.00000 0.00000 0.00060 0.00000 0.00000
- 26 3S -0.06219 0.00000 0.00000 0.00001 0.00014
- 27 3PX 0.02239 0.00000 0.00000 0.00002 0.00076
- 28 3PY 0.00000 -0.00074 0.00000 0.00000 0.00000
- 29 3PZ 0.00000 0.00000 -0.00074 0.00000 0.00000
- 30 5 H 1S -0.00687 -0.00022 -0.00145 0.00000 0.00000
- 31 2S -0.01296 -0.00116 -0.00760 0.00000 -0.00002
- 32 6 H 1S -0.00687 -0.00065 -0.00101 0.00000 0.00000
- 33 2S -0.01296 -0.00343 -0.00533 0.00000 -0.00002
- 34 7 H 1S -0.00687 -0.00163 -0.00004 0.00000 0.00000
- 35 2S -0.01295 -0.00856 -0.00020 0.00000 -0.00002
- 21 22 23 24 25
- 21 4 C 1S 2.03611
- 22 2S 0.02650 0.10855
- 23 2PX 0.00000 0.00000 0.28613
- 24 2PY 0.00000 0.00000 0.00000 0.30940
- 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.30940
- 26 3S -0.08957 0.18258 0.00000 0.00000 0.00000
- 27 3PX 0.00000 0.00000 0.08567 0.00000 0.00000
- 28 3PY 0.00000 0.00000 0.00000 0.12731 0.00000
- 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.12731
- 30 5 H 1S -0.00091 0.00911 0.00733 0.00715 0.04704
- 31 2S 0.00191 0.00361 0.00547 0.00524 0.03451
- 32 6 H 1S -0.00091 0.00911 0.00734 0.02120 0.03299
- 33 2S 0.00191 0.00361 0.00547 0.01555 0.02420
- 34 7 H 1S -0.00091 0.00911 0.00734 0.05294 0.00124
- 35 2S 0.00191 0.00361 0.00547 0.03884 0.00091
- 26 27 28 29 30
- 26 3S 0.90705
- 27 3PX 0.00000 0.09579
- 28 3PY 0.00000 0.00000 0.18732
- 29 3PZ 0.00000 0.00000 0.00000 0.18732
- 30 5 H 1S 0.05867 0.00694 0.00976 0.06423 0.18143
- 31 2S 0.02250 0.00779 0.01035 0.06814 0.09330
- 32 6 H 1S 0.05867 0.00694 0.02894 0.04504 -0.00017
- 33 2S 0.02250 0.00779 0.03070 0.04778 -0.00499
- 34 7 H 1S 0.05867 0.00695 0.07228 0.00170 -0.00017
- 35 2S 0.02251 0.00780 0.07667 0.00180 -0.00499
- 31 32 33 34 35
- 31 2S 0.13434
- 32 6 H 1S -0.00499 0.18143
- 33 2S -0.01540 0.09329 0.13433
- 34 7 H 1S -0.00499 -0.00017 -0.00499 0.18143
- 35 2S -0.01540 -0.00499 -0.01540 0.09329 0.13432
- Gross orbital populations:
- 1
- 1 1 C 1S 1.98480
- 2 2S 0.41924
- 3 2PX 0.66700
- 4 2PY 0.48439
- 5 2PZ 0.48439
- 6 3S 0.84468
- 7 3PX 0.39181
- 8 3PY 0.54332
- 9 3PZ 0.54333
- 10 2 C 1S 1.98480
- 11 2S 0.43002
- 12 2PX 0.68246
- 13 2PY 0.48147
- 14 2PZ 0.48146
- 15 3S 0.66443
- 16 3PX 0.16842
- 17 3PY 0.50664
- 18 3PZ 0.50664
- 19 3 H 1S 0.46114
- 20 2S 0.29915
- 21 4 C 1S 1.98677
- 22 2S 0.36824
- 23 2PX 0.54836
- 24 2PY 0.57922
- 25 2PZ 0.57921
- 26 3S 1.17691
- 27 3PX 0.33901
- 28 3PY 0.54262
- 29 3PZ 0.54261
- 30 5 H 1S 0.46285
- 31 2S 0.30631
- 32 6 H 1S 0.46285
- 33 2S 0.30631
- 34 7 H 1S 0.46285
- 35 2S 0.30631
- Condensed to atoms (all electrons):
- 1 2 3 4 5 6
- 1 C 5.043513 1.005393 0.369591 -0.048483 -0.002354 -0.002354
- 2 C 1.005393 4.808870 -0.019469 0.257243 -0.048575 -0.048568
- 3 H 0.369591 -0.019469 0.409264 0.000963 -0.000020 -0.000020
- 4 C -0.048483 0.257243 0.000963 5.346681 0.368843 0.368844
- 5 H -0.002354 -0.048575 -0.000020 0.368843 0.502359 -0.025549
- 6 H -0.002354 -0.048568 -0.000020 0.368844 -0.025549 0.502349
- 7 H -0.002352 -0.048557 -0.000020 0.368844 -0.025545 -0.025544
- 7
- 1 C -0.002352
- 2 C -0.048557
- 3 H -0.000020
- 4 C 0.368844
- 5 H -0.025545
- 6 H -0.025544
- 7 H 0.502337
- Mulliken atomic charges:
- 1
- 1 C -0.362955
- 2 C 0.093663
- 3 H 0.239710
- 4 C -0.662936
- 5 H 0.230842
- 6 H 0.230840
- 7 H 0.230836
- Sum of Mulliken atomic charges = 0.00000
- Mulliken charges with hydrogens summed into heavy atoms:
- 1
- 1 C -0.123245
- 2 C 0.093663
- 4 C 0.029582
- Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
- APT atomic charges:
- 1
- 1 C -0.332784
- 2 C -0.005934
- 3 H 0.216798
- 4 C 0.069701
- 5 H 0.017399
- 6 H 0.017400
- 7 H 0.017419
- Sum of APT charges= 0.00000
- APT Atomic charges with hydrogens summed into heavy atoms:
- 1
- 1 C -0.115986
- 2 C -0.005934
- 3 H 0.000000
- 4 C 0.121919
- 5 H 0.000000
- 6 H 0.000000
- 7 H 0.000000
- Sum of APT charges= 0.00000
- Electronic spatial extent (au): <R**2>= 178.5647
- Charge= 0.0000 electrons
- Dipole moment (field-independent basis, Debye):
- X= 0.7293 Y= -0.0002 Z= 0.0001 Tot= 0.7293
- Quadrupole moment (field-independent basis, Debye-Ang):
- XX= -13.6073 YY= -19.4018 ZZ= -19.4020
- XY= 0.0002 XZ= -0.0001 YZ= 0.0000
- Traceless Quadrupole moment (field-independent basis, Debye-Ang):
- XX= 3.8631 YY= -1.9314 ZZ= -1.9317
- XY= 0.0002 XZ= -0.0001 YZ= 0.0000
- Octapole moment (field-independent basis, Debye-Ang**2):
- XXX= -8.6559 YYY= 0.6616 ZZZ= 0.3250 XYY= 2.6312
- XXY= -0.0004 XXZ= 0.0001 XZZ= 2.6307 YZZ= -0.6621
- YYZ= -0.3247 XYZ= 0.0000
- Hexadecapole moment (field-independent basis, Debye-Ang**3):
- XXXX= -152.9096 YYYY= -25.8901 ZZZZ= -25.8899 XXXY= 0.0021
- XXXZ= -0.0011 YYYX= 1.1294 YYYZ= 0.0001 ZZZX= 0.5540
- ZZZY= -0.0001 XXYY= -36.0133 XXZZ= -36.0147 YYZZ= -8.6299
- XXYZ= 0.0000 YYXZ= -0.5540 ZZXY= -1.1294
- N-N= 5.856869013747D+01 E-N=-3.852890728429D+02 KE= 1.148514465571D+02
- Orbital energies and kinetic energies (alpha):
- 1 2
- 1 O -10.143441 15.810451
- 2 O -10.125798 15.797202
- 3 O -10.111698 15.797668
- 4 O -0.778541 1.568131
- 5 O -0.703014 1.651265
- 6 O -0.525583 1.252742
- 7 O -0.456798 1.356374
- 8 O -0.431751 0.956501
- 9 O -0.431740 0.956496
- 10 O -0.265302 1.139444
- 11 O -0.265299 1.139449
- 12 V 0.064553 1.261391
- 13 V 0.064556 1.261391
- 14 V 0.132271 1.274761
- 15 V 0.150500 1.159017
- 16 V 0.199859 1.126859
- 17 V 0.199872 1.126863
- 18 V 0.256891 1.901084
- 19 V 0.491190 1.775927
- 20 V 0.685942 2.235843
- 21 V 0.706923 2.276853
- 22 V 0.706926 2.276887
- 23 V 0.794026 2.398076
- 24 V 0.794041 2.398176
- 25 V 0.900664 2.643200
- 26 V 0.900693 2.643174
- 27 V 0.971849 2.840919
- 28 V 1.034416 2.695285
- 29 V 1.034438 2.695279
- 30 V 1.049981 2.730209
- 31 V 1.125278 3.031162
- 32 V 1.229584 3.225964
- 33 V 1.402893 3.336231
- 34 V 2.026089 3.421426
- 35 V 2.071554 3.532193
- Total kinetic energy from orbitals= 1.148514465571D+02
- Exact polarizability: 42.776 0.001 15.430 0.000 0.000 15.430
- Approx polarizability: 70.149 0.001 18.729 -0.001 0.000 18.729
- No NMR shielding tensors so no spin-rotation constants.
- Leave Link 601 at Fri Dec 19 13:18:52 2014, MaxMem= 33554432 cpu: 0.3
- (Enter /home/denis/g09/l607.exe)
- ******************************Gaussian NBO Version 3.1******************************
- N A T U R A L A T O M I C O R B I T A L A N D
- N A T U R A L B O N D O R B I T A L A N A L Y S I S
- ******************************Gaussian NBO Version 3.1******************************
- /RESON / : Allow strongly delocalized NBO set
- Analyzing the SCF density
- Job title: nbo calculation
- Storage needed: 3869 in NPA, 5063 in NBO ( 33554244 available)
- NATURAL POPULATIONS: Natural atomic orbital occupancies
- NAO Atom No lang Type(AO) Occupancy Energy
- ----------------------------------------------------------
- 1 C 1 S Cor( 1S) 1.99829 -9.95940
- 2 C 1 S Val( 2S) 0.98295 -0.10964
- 3 C 1 S Ryd( 3S) 0.00192 1.41608
- 4 C 1 px Val( 2p) 1.23666 0.02547
- 5 C 1 px Ryd( 3p) 0.00182 1.14201
- 6 C 1 py Val( 2p) 1.01693 -0.08452
- 7 C 1 py Ryd( 3p) 0.00003 0.76893
- 8 C 1 pz Val( 2p) 1.01695 -0.08452
- 9 C 1 pz Ryd( 3p) 0.00003 0.76893
- 10 C 2 S Cor( 1S) 1.99869 -9.96899
- 11 C 2 S Val( 2S) 0.86738 -0.06959
- 12 C 2 S Ryd( 3S) 0.00261 1.32004
- 13 C 2 px Val( 2p) 1.15107 0.01192
- 14 C 2 px Ryd( 3p) 0.00356 1.32116
- 15 C 2 py Val( 2p) 0.99893 -0.07890
- 16 C 2 py Ryd( 3p) 0.00102 0.81648
- 17 C 2 pz Val( 2p) 0.99892 -0.07890
- 18 C 2 pz Ryd( 3p) 0.00102 0.81647
- 19 H 3 S Val( 1S) 0.75666 0.08160
- 20 H 3 S Ryd( 2S) 0.00090 0.63427
- 21 C 4 S Cor( 1S) 1.99873 -9.99524
- 22 C 4 S Val( 2S) 1.09777 -0.26460
- 23 C 4 S Ryd( 3S) 0.00109 1.90692
- 24 C 4 px Val( 2p) 1.11052 -0.09942
- 25 C 4 px Ryd( 3p) 0.00234 0.62271
- 26 C 4 py Val( 2p) 1.27251 -0.11204
- 27 C 4 py Ryd( 3p) 0.00032 0.81074
- 28 C 4 pz Val( 2p) 1.27250 -0.11205
- 29 C 4 pz Ryd( 3p) 0.00032 0.81070
- 30 H 5 S Val( 1S) 0.73472 0.06614
- 31 H 5 S Ryd( 2S) 0.00114 0.76700
- 32 H 6 S Val( 1S) 0.73472 0.06614
- 33 H 6 S Ryd( 2S) 0.00114 0.76700
- 34 H 7 S Val( 1S) 0.73473 0.06615
- 35 H 7 S Ryd( 2S) 0.00114 0.76698
- WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1
- 1 low occupancy (<1.9990e) core orbital found on C 2
- 1 low occupancy (<1.9990e) core orbital found on C 4
- Summary of Natural Population Analysis:
- Natural Population
- Natural -----------------------------------------------
- Atom No Charge Core Valence Rydberg Total
- -----------------------------------------------------------------------
- C 1 -0.25558 1.99829 4.25349 0.00380 6.25558
- C 2 -0.02318 1.99869 4.01629 0.00820 6.02318
- H 3 0.24244 0.00000 0.75666 0.00090 0.75756
- C 4 -0.75610 1.99873 4.75331 0.00406 6.75610
- H 5 0.26414 0.00000 0.73472 0.00114 0.73586
- H 6 0.26414 0.00000 0.73472 0.00114 0.73586
- H 7 0.26414 0.00000 0.73473 0.00114 0.73586
- =======================================================================
- * Total * 0.00000 5.99571 15.98392 0.02037 22.00000
- Natural Population
- --------------------------------------------------------
- Core 5.99571 ( 99.9285% of 6)
- Valence 15.98392 ( 99.8995% of 16)
- Natural Minimal Basis 21.97963 ( 99.9074% of 22)
- Natural Rydberg Basis 0.02037 ( 0.0926% of 22)
- --------------------------------------------------------
- Atom No Natural Electron Configuration
- ----------------------------------------------------------------------------
- C 1 [core]2S( 0.98)2p( 3.27)
- C 2 [core]2S( 0.87)2p( 3.15)3p( 0.01)
- H 3 1S( 0.76)
- C 4 [core]2S( 1.10)2p( 3.66)
- H 5 1S( 0.73)
- H 6 1S( 0.73)
- H 7 1S( 0.73)
- NATURAL BOND ORBITAL ANALYSIS:
- Occupancies Lewis Structure Low High
- Occ. ------------------- ----------------- occ occ
- Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
- =============================================================================
- 1(1) 1.90 21.84858 0.15142 3 8 0 0 0 0 0.07
- -----------------------------------------------------------------------------
- Structure accepted: No low occupancy Lewis orbitals
- WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1
- 1 low occupancy (<1.9990e) core orbital found on C 2
- 1 low occupancy (<1.9990e) core orbital found on C 4
- --------------------------------------------------------
- Core 5.99573 ( 99.929% of 6)
- Valence Lewis 15.85285 ( 99.080% of 16)
- ================== ============================
- Total Lewis 21.84858 ( 99.312% of 22)
- -----------------------------------------------------
- Valence non-Lewis 0.13453 ( 0.612% of 22)
- Rydberg non-Lewis 0.01689 ( 0.077% of 22)
- ================== ============================
- Total non-Lewis 0.15142 ( 0.688% of 22)
- --------------------------------------------------------
- (Occupancy) Bond orbital/ Coefficients/ Hybrids
- ---------------------------------------------------------------------------------
- 1. (1.98175) BD ( 1) C 1 - C 2
- ( 49.11%) 0.7008* C 1 s( 51.40%)p 0.95( 48.60%)
- -0.0001 0.7166 0.0222 0.6970 0.0155
- 0.0000 0.0000 0.0000 0.0000
- ( 50.89%) 0.7134* C 2 s( 52.50%)p 0.90( 47.50%)
- -0.0003 0.7243 0.0202 -0.6888 -0.0226
- 0.0000 0.0000 0.0000 0.0000
- 2. (1.98548) BD ( 2) C 1 - C 2
- ( 50.46%) 0.7104* C 1 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- 0.0000 0.0000 1.0000 0.0023
- ( 49.54%) 0.7038* C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- 0.0000 0.0000 1.0000 -0.0041
- 3. (1.98547) BD ( 3) C 1 - C 2
- ( 50.46%) 0.7104* C 1 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 -0.0001 0.0000
- 1.0000 0.0023 0.0000 0.0000
- ( 49.54%) 0.7038* C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0000 -0.0041 0.0000 0.0000
- 4. (1.98584) BD ( 1) C 1 - H 3
- ( 62.11%) 0.7881* C 1 s( 48.63%)p 1.06( 51.37%)
- -0.0007 0.6972 -0.0140 -0.7166 0.0122
- 0.0000 0.0000 0.0000 0.0000
- ( 37.89%) 0.6155* H 3 s(100.00%)
- 1.0000 0.0039
- 5. (1.98553) BD ( 1) C 2 - C 4
- ( 50.02%) 0.7072* C 2 s( 47.50%)p 1.11( 52.50%)
- -0.0004 0.6890 -0.0176 0.7244 -0.0151
- 0.0000 0.0000 0.0000 0.0000
- ( 49.98%) 0.7070* C 4 s( 26.86%)p 2.72( 73.14%)
- 0.0003 0.5178 0.0224 -0.8548 -0.0279
- 0.0001 0.0000 0.0000 0.0000
- 6. (1.97626) BD ( 1) C 4 - H 5
- ( 63.15%) 0.7947* C 4 s( 24.40%)p 3.10( 75.60%)
- 0.0001 0.4939 -0.0050 0.2987 0.0096
- -0.2965 0.0039 0.7607 -0.0100
- ( 36.85%) 0.6070* H 5 s(100.00%)
- 1.0000 0.0010
- 7. (1.97626) BD ( 1) C 4 - H 6
- ( 63.15%) 0.7947* C 4 s( 24.40%)p 3.10( 75.60%)
- 0.0001 0.4939 -0.0050 0.2987 0.0096
- -0.5106 0.0067 -0.6371 0.0084
- ( 36.85%) 0.6070* H 6 s(100.00%)
- 1.0000 0.0010
- 8. (1.97627) BD ( 1) C 4 - H 7
- ( 63.15%) 0.7947* C 4 s( 24.40%)p 3.10( 75.60%)
- 0.0001 0.4940 -0.0050 0.2988 0.0096
- 0.8070 -0.0106 -0.1236 0.0016
- ( 36.85%) 0.6070* H 7 s(100.00%)
- 1.0000 0.0010
- 9. (1.99830) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%)
- 1.0000 0.0006 0.0000 -0.0004 0.0000
- 0.0000 0.0000 0.0000 0.0000
- 10. (1.99869) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%)
- 1.0000 0.0005 0.0000 0.0001 0.0000
- 0.0000 0.0000 0.0000 0.0000
- 11. (1.99873) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%)
- 1.0000 -0.0003 0.0000 0.0002 0.0000
- 0.0000 0.0000 0.0000 0.0000
- 12. (0.00290) RY*( 1) C 1 s( 45.58%)p 1.19( 54.42%)
- 0.0000 -0.0186 0.6749 -0.0187 0.7375
- 0.0000 0.0001 0.0000 0.0000
- 13. (0.00002) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%)
- 14. (0.00002) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)
- 15. (0.00001) RY*( 4) C 1 s( 54.39%)p 0.84( 45.61%)
- 16. (0.00467) RY*( 1) C 2 s( 36.84%)p 1.71( 63.16%)
- 0.0000 -0.0228 0.6066 0.0199 -0.7945
- 0.0000 0.0000 0.0000 0.0000
- 17. (0.00103) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0002 0.0000 0.0002
- -0.0041 -1.0000 0.0000 0.0000
- 18. (0.00103) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0001 0.0000 0.0001
- 0.0000 0.0000 0.0041 1.0000
- 19. (0.00058) RY*( 4) C 2 s( 63.16%)p 0.58( 36.84%)
- 0.0000 0.0143 0.7946 0.0184 0.6067
- 0.0000 0.0003 0.0000 -0.0002
- 20. (0.00091) RY*( 1) H 3 s(100.00%)
- -0.0039 1.0000
- 21. (0.00202) RY*( 1) C 4 s( 29.59%)p 2.38( 70.41%)
- 0.0000 -0.0025 0.5439 0.0401 -0.8382
- 0.0000 0.0001 0.0000 -0.0001
- 22. (0.00012) RY*( 2) C 4 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0001
- 0.0132 0.9999 0.0000 0.0000
- 23. (0.00012) RY*( 3) C 4 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 -0.0001
- 0.0000 0.0000 0.0132 0.9999
- 24. (0.00003) RY*( 4) C 4 s( 70.36%)p 0.42( 29.64%)
- 25. (0.00114) RY*( 1) H 5 s(100.00%)
- -0.0010 1.0000
- 26. (0.00114) RY*( 1) H 6 s(100.00%)
- -0.0010 1.0000
- 27. (0.00114) RY*( 1) H 7 s(100.00%)
- -0.0010 1.0000
- 28. (0.02185) BD*( 1) C 1 - C 2
- ( 50.89%) 0.7134* C 1 s( 51.40%)p 0.95( 48.60%)
- -0.0001 0.7166 0.0222 0.6970 0.0155
- 0.0000 0.0000 0.0000 0.0000
- ( 49.11%) -0.7008* C 2 s( 52.50%)p 0.90( 47.50%)
- -0.0003 0.7243 0.0202 -0.6888 -0.0226
- 0.0000 0.0000 0.0000 0.0000
- 29. (0.03038) BD*( 2) C 1 - C 2
- ( 49.54%) 0.7038* C 1 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- 0.0000 0.0000 -1.0000 -0.0023
- ( 50.46%) -0.7104* C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- 0.0000 0.0000 -1.0000 0.0041
- 30. (0.03037) BD*( 3) C 1 - C 2
- ( 49.54%) 0.7038* C 1 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0001 0.0000
- -1.0000 -0.0023 0.0000 0.0000
- ( 50.46%) -0.7104* C 2 s( 0.00%)p 1.00(100.00%)
- 0.0000 0.0000 0.0000 0.0000 0.0000
- -1.0000 0.0041 0.0000 0.0000
- 31. (0.00683) BD*( 1) C 1 - H 3
- ( 37.89%) 0.6155* C 1 s( 48.63%)p 1.06( 51.37%)
- 0.0007 -0.6972 0.0140 0.7166 -0.0122
- 0.0000 0.0000 0.0000 0.0000
- ( 62.11%) -0.7881* H 3 s(100.00%)
- -1.0000 -0.0039
- 32. (0.01400) BD*( 1) C 2 - C 4
- ( 49.98%) 0.7070* C 2 s( 47.50%)p 1.11( 52.50%)
- 0.0004 -0.6890 0.0176 -0.7244 0.0151
- 0.0000 0.0000 0.0000 0.0000
- ( 50.02%) -0.7072* C 4 s( 26.86%)p 2.72( 73.14%)
- -0.0003 -0.5178 -0.0224 0.8548 0.0279
- -0.0001 0.0000 0.0000 0.0000
- 33. (0.01037) BD*( 1) C 4 - H 5
- ( 36.85%) 0.6070* C 4 s( 24.40%)p 3.10( 75.60%)
- -0.0001 -0.4939 0.0050 -0.2987 -0.0096
- 0.2965 -0.0039 -0.7607 0.0100
- ( 63.15%) -0.7947* H 5 s(100.00%)
- -1.0000 -0.0010
- 34. (0.01037) BD*( 1) C 4 - H 6
- ( 36.85%) 0.6070* C 4 s( 24.40%)p 3.10( 75.60%)
- -0.0001 -0.4939 0.0050 -0.2987 -0.0096
- 0.5106 -0.0067 0.6371 -0.0084
- ( 63.15%) -0.7947* H 6 s(100.00%)
- -1.0000 -0.0010
- 35. (0.01037) BD*( 1) C 4 - H 7
- ( 36.85%) 0.6070* C 4 s( 24.40%)p 3.10( 75.60%)
- -0.0001 -0.4940 0.0050 -0.2988 -0.0096
- -0.8070 0.0106 0.1236 -0.0016
- ( 63.15%) -0.7947* H 7 s(100.00%)
- -1.0000 -0.0010
- NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
- [Thresholds for printing: angular deviation > 1.0 degree]
- hybrid p-character > 25.0%
- orbital occupancy > 0.10e
- Line of Centers Hybrid 1 Hybrid 2
- --------------- ------------------- ------------------
- NBO Theta Phi Theta Phi Dev Theta Phi Dev
- ========================================================================================
- 2. BD ( 2) C 1 - C 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0
- 3. BD ( 3) C 1 - C 2 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
- Threshold for printing: 0.50 kcal/mol
- E(2) E(j)-E(i) F(i,j)
- Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
- ===================================================================================================
- within unit 1
- 1. BD ( 1) C 1 - C 2 / 12. RY*( 1) C 1 0.67 2.29 0.035
- 1. BD ( 1) C 1 - C 2 / 16. RY*( 1) C 2 0.81 2.16 0.038
- 1. BD ( 1) C 1 - C 2 / 21. RY*( 1) C 4 1.61 1.82 0.049
- 1. BD ( 1) C 1 - C 2 / 31. BD*( 1) C 1 - H 3 4.05 1.32 0.065
- 1. BD ( 1) C 1 - C 2 / 32. BD*( 1) C 2 - C 4 8.45 1.31 0.094
- 2. BD ( 2) C 1 - C 2 / 33. BD*( 1) C 4 - H 5 2.83 0.69 0.040
- 2. BD ( 2) C 1 - C 2 / 34. BD*( 1) C 4 - H 6 1.98 0.69 0.033
- 3. BD ( 3) C 1 - C 2 / 34. BD*( 1) C 4 - H 6 1.27 0.69 0.027
- 3. BD ( 3) C 1 - C 2 / 35. BD*( 1) C 4 - H 7 3.18 0.69 0.042
- 4. BD ( 1) C 1 - H 3 / 16. RY*( 1) C 2 4.44 1.88 0.082
- 4. BD ( 1) C 1 - H 3 / 28. BD*( 1) C 1 - C 2 10.06 1.64 0.115
- 4. BD ( 1) C 1 - H 3 / 32. BD*( 1) C 2 - C 4 4.93 1.03 0.064
- 5. BD ( 1) C 2 - C 4 / 12. RY*( 1) C 1 2.59 2.12 0.066
- 5. BD ( 1) C 2 - C 4 / 28. BD*( 1) C 1 - C 2 12.98 1.75 0.135
- 5. BD ( 1) C 2 - C 4 / 31. BD*( 1) C 1 - H 3 3.22 1.15 0.054
- 5. BD ( 1) C 2 - C 4 / 33. BD*( 1) C 4 - H 5 0.89 1.11 0.028
- 5. BD ( 1) C 2 - C 4 / 34. BD*( 1) C 4 - H 6 0.89 1.11 0.028
- 5. BD ( 1) C 2 - C 4 / 35. BD*( 1) C 4 - H 7 0.89 1.11 0.028
- 6. BD ( 1) C 4 - H 5 / 18. RY*( 3) C 2 0.85 1.33 0.030
- 6. BD ( 1) C 4 - H 5 / 28. BD*( 1) C 1 - C 2 2.43 1.58 0.055
- 6. BD ( 1) C 4 - H 5 / 29. BD*( 2) C 1 - C 2 5.09 0.63 0.050
- 6. BD ( 1) C 4 - H 5 / 30. BD*( 3) C 1 - C 2 0.77 0.63 0.020
- 6. BD ( 1) C 4 - H 5 / 32. BD*( 1) C 2 - C 4 1.15 0.97 0.030
- 7. BD ( 1) C 4 - H 6 / 18. RY*( 3) C 2 0.60 1.33 0.025
- 7. BD ( 1) C 4 - H 6 / 28. BD*( 1) C 1 - C 2 2.43 1.58 0.055
- 7. BD ( 1) C 4 - H 6 / 29. BD*( 2) C 1 - C 2 3.57 0.63 0.042
- 7. BD ( 1) C 4 - H 6 / 30. BD*( 3) C 1 - C 2 2.29 0.63 0.034
- 7. BD ( 1) C 4 - H 6 / 32. BD*( 1) C 2 - C 4 1.15 0.97 0.030
- 8. BD ( 1) C 4 - H 7 / 17. RY*( 2) C 2 0.96 1.33 0.032
- 8. BD ( 1) C 4 - H 7 / 28. BD*( 1) C 1 - C 2 2.43 1.58 0.055
- 8. BD ( 1) C 4 - H 7 / 30. BD*( 3) C 1 - C 2 5.72 0.63 0.053
- 8. BD ( 1) C 4 - H 7 / 32. BD*( 1) C 2 - C 4 1.15 0.97 0.030
- 9. CR ( 1) C 1 / 16. RY*( 1) C 2 7.38 11.26 0.258
- 9. CR ( 1) C 1 / 20. RY*( 1) H 3 2.29 10.59 0.139
- 9. CR ( 1) C 1 / 28. BD*( 1) C 1 - C 2 2.45 11.02 0.147
- 9. CR ( 1) C 1 / 31. BD*( 1) C 1 - H 3 0.86 10.42 0.085
- 9. CR ( 1) C 1 / 32. BD*( 1) C 2 - C 4 4.49 10.41 0.194
- 10. CR ( 1) C 2 / 12. RY*( 1) C 1 4.93 11.40 0.212
- 10. CR ( 1) C 2 / 21. RY*( 1) C 4 2.98 10.94 0.161
- 10. CR ( 1) C 2 / 28. BD*( 1) C 1 - C 2 2.23 11.03 0.141
- 10. CR ( 1) C 2 / 31. BD*( 1) C 1 - H 3 2.91 10.43 0.156
- 11. CR ( 1) C 4 / 19. RY*( 4) C 2 1.93 11.33 0.132
- 11. CR ( 1) C 4 / 25. RY*( 1) H 5 1.42 10.76 0.111
- 11. CR ( 1) C 4 / 26. RY*( 1) H 6 1.42 10.76 0.111
- 11. CR ( 1) C 4 / 27. RY*( 1) H 7 1.42 10.76 0.111
- 11. CR ( 1) C 4 / 28. BD*( 1) C 1 - C 2 2.04 11.06 0.135
- Natural Bond Orbitals (Summary):
- Principal Delocalizations
- NBO Occupancy Energy (geminal,vicinal,remote)
- ====================================================================================
- Molecular unit 1 (C3H4)
- 1. BD ( 1) C 1 - C 2 1.98175 -0.85627 32(g),31(g),21(v),16(g)
- 12(g)
- 2. BD ( 2) C 1 - C 2 1.98548 -0.27522 33(v),34(v)
- 3. BD ( 3) C 1 - C 2 1.98547 -0.27522 35(v),34(v)
- 4. BD ( 1) C 1 - H 3 1.98584 -0.57748 28(g),32(v),16(v)
- 5. BD ( 1) C 2 - C 4 1.98553 -0.68935 28(g),31(v),12(v),33(g)
- 34(g),35(g)
- 6. BD ( 1) C 4 - H 5 1.97626 -0.51348 29(v),28(v),32(g),18(v)
- 30(v)
- 7. BD ( 1) C 4 - H 6 1.97626 -0.51348 29(v),28(v),30(v),32(g)
- 18(v)
- 8. BD ( 1) C 4 - H 7 1.97627 -0.51350 30(v),28(v),32(g),17(v)
- 9. CR ( 1) C 1 1.99830 -9.96038 16(v),32(v),28(g),20(v)
- 31(g)
- 10. CR ( 1) C 2 1.99869 -9.96979 12(v),21(v),31(v),28(g)
- 11. CR ( 1) C 4 1.99873 -9.99481 28(v),19(v),27(v),25(v)
- 26(v)
- 12. RY*( 1) C 1 0.00290 1.43113
- 13. RY*( 2) C 1 0.00002 0.76857
- 14. RY*( 3) C 1 0.00002 0.76857
- 15. RY*( 4) C 1 0.00001 1.11719
- 16. RY*( 1) C 2 0.00467 1.30273
- 17. RY*( 2) C 2 0.00103 0.81703
- 18. RY*( 3) C 2 0.00103 0.81702
- 19. RY*( 4) C 2 0.00058 1.33588
- 20. RY*( 1) H 3 0.00091 0.63207
- 21. RY*( 1) C 4 0.00202 0.96741
- 22. RY*( 2) C 4 0.00012 0.81249
- 23. RY*( 3) C 4 0.00012 0.81245
- 24. RY*( 4) C 4 0.00003 1.55141
- 25. RY*( 1) H 5 0.00114 0.76639
- 26. RY*( 1) H 6 0.00114 0.76638
- 27. RY*( 1) H 7 0.00114 0.76636
- 28. BD*( 1) C 1 - C 2 0.02185 1.06418
- 29. BD*( 2) C 1 - C 2 0.03038 0.11161
- 30. BD*( 3) C 1 - C 2 0.03037 0.11161
- 31. BD*( 1) C 1 - H 3 0.00683 0.46231
- 32. BD*( 1) C 2 - C 4 0.01400 0.45389
- 33. BD*( 1) C 4 - H 5 0.01037 0.41943
- 34. BD*( 1) C 4 - H 6 0.01037 0.41944
- 35. BD*( 1) C 4 - H 7 0.01037 0.41946
- -------------------------------
- Total Lewis 21.84858 ( 99.3117%)
- Valence non-Lewis 0.13453 ( 0.6115%)
- Rydberg non-Lewis 0.01689 ( 0.0768%)
- -------------------------------
- Total unit 1 22.00000 (100.0000%)
- Charge unit 1 0.00000
- Leave Link 607 at Fri Dec 19 13:18:53 2014, MaxMem= 33554432 cpu: 0.4
- (Enter /home/denis/g09/l701.exe)
- Compute integral second derivatives.
- ... and contract with generalized density number 0.
- Leave Link 701 at Fri Dec 19 13:18:53 2014, MaxMem= 33554432 cpu: 0.3
- (Enter /home/denis/g09/l702.exe)
- L702 exits ... SP integral derivatives will be done elsewhere.
- Leave Link 702 at Fri Dec 19 13:18:53 2014, MaxMem= 33554432 cpu: 0.0
- (Enter /home/denis/g09/l703.exe)
- Compute integral second derivatives, UseDBF=F ICtDFT= 0.
- Integral derivatives from FoFDir, PRISM(SPDF).
- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
- FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
- NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
- Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
- NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
- I1Cent= 0 NGrid= 0.
- Symmetry not used in FoFCou.
- Leave Link 703 at Fri Dec 19 13:18:57 2014, MaxMem= 33554432 cpu: 6.7
- (Enter /home/denis/g09/l716.exe)
- Dipole = 2.86910968D-01-7.07524932D-05 3.70260516D-05
- Polarizability= 4.27755040D+01 6.41001314D-04 1.54299314D+01
- -3.02944611D-04-6.39730301D-05 1.54297496D+01
- Full mass-weighted force constant matrix:
- Low frequencies --- -0.0003 0.0004 0.0007 51.7888 52.6926 151.4717
- Low frequencies --- 372.1666 372.4633 755.8987
- Diagonal vibrational polarizability:
- 0.2210300 4.4791102 4.4780319
- 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 -- 371.4067 371.7286 755.8497
- Red. masses -- 3.0711 3.0723 1.2545
- Frc consts -- 0.2496 0.2501 0.4223
- IR Inten -- 9.1301 9.1279 52.3682
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 -0.15 -0.10 0.00 0.10 -0.15 0.00 0.01 0.14
- 2 6 0.00 0.32 0.21 0.00 -0.21 0.32 0.00 0.00 -0.05
- 3 1 0.00 -0.43 -0.29 0.00 0.29 -0.43 0.00 -0.09 -0.98
- 4 6 0.00 -0.07 -0.05 0.00 0.05 -0.07 0.00 0.00 -0.01
- 5 1 0.10 -0.22 -0.15 0.46 0.15 -0.23 -0.01 0.00 -0.01
- 6 1 -0.45 -0.23 -0.15 -0.14 0.15 -0.23 0.01 0.00 -0.01
- 7 1 0.34 -0.23 -0.15 -0.32 0.15 -0.23 0.00 0.00 -0.01
- 4 5 6
- A A A
- Frequencies -- 755.8626 940.8372 1113.1307
- Red. masses -- 1.2545 4.6696 1.3998
- Frc consts -- 0.4223 2.4353 1.0219
- IR Inten -- 52.3640 1.2599 5.0275
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.14 -0.01 0.32 0.00 0.00 0.00 -0.01 0.00
- 2 6 0.00 -0.05 0.00 0.19 0.00 0.00 0.00 0.10 0.01
- 3 1 0.00 -0.98 0.09 0.36 0.00 0.00 0.00 -0.05 -0.01
- 4 6 0.00 -0.01 0.00 -0.44 0.00 0.00 0.00 -0.16 -0.02
- 5 1 0.00 -0.01 0.00 -0.42 0.00 0.00 0.19 0.34 0.10
- 6 1 0.00 -0.01 0.00 -0.42 0.00 0.00 0.49 0.27 -0.09
- 7 1 -0.01 -0.01 0.00 -0.42 0.00 0.00 -0.68 0.14 0.07
- 7 8 9
- A A A
- Frequencies -- 1113.2397 1481.2260 1552.4797
- Red. masses -- 1.3997 1.1915 1.0375
- Frc consts -- 1.0220 1.5402 1.4733
- IR Inten -- 5.0354 1.0514 8.5627
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
- 2 6 0.00 -0.01 0.10 0.00 0.00 0.00 0.00 -0.02 0.02
- 3 1 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00
- 4 6 0.00 0.02 -0.16 0.13 0.00 0.00 0.00 -0.03 0.03
- 5 1 -0.67 0.04 0.16 -0.52 -0.08 0.22 -0.35 0.23 0.25
- 6 1 0.50 -0.14 0.24 -0.52 -0.15 -0.18 0.03 0.55 -0.42
- 7 1 0.17 0.02 0.36 -0.52 0.23 -0.03 0.32 -0.20 -0.37
- 10 11 12
- A A A
- Frequencies -- 1553.0195 2226.7265 3018.1272
- Red. masses -- 1.0375 5.6994 1.0329
- Frc consts -- 1.4744 16.6499 5.5435
- IR Inten -- 8.5743 1.4647 12.7582
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00
- 2 6 0.00 -0.02 -0.02 0.53 0.00 0.00 0.00 0.00 0.00
- 3 1 0.00 0.00 0.00 -0.75 0.00 0.00 -0.01 0.00 0.00
- 4 6 0.00 -0.03 -0.03 -0.08 0.00 0.00 0.05 0.00 0.00
- 5 1 0.17 0.61 0.16 -0.07 -0.01 0.02 -0.19 0.20 -0.51
- 6 1 -0.39 -0.06 -0.16 -0.07 -0.01 -0.01 -0.19 0.34 0.42
- 7 1 0.22 -0.01 0.58 -0.07 0.02 0.00 -0.19 -0.54 0.08
- 13 14 15
- A A A
- Frequencies -- 3071.3564 3071.4550 3429.0501
- Red. masses -- 1.0982 1.0982 1.1699
- Frc consts -- 6.1035 6.1040 8.1046
- IR Inten -- 9.6767 9.6741 54.2615
- Atom AN X Y Z X Y Z X Y Z
- 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00
- 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00
- 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00
- 4 6 0.00 0.02 0.09 0.00 0.09 -0.02 0.00 0.00 0.00
- 5 1 -0.25 0.25 -0.60 0.15 -0.12 0.37 0.00 0.00 0.00
- 6 1 0.25 -0.43 -0.51 0.14 -0.21 -0.30 0.00 0.00 0.00
- 7 1 0.00 -0.01 0.03 -0.29 -0.75 0.11 0.00 0.00 0.00
- -------------------
- - Thermochemistry -
- -------------------
- Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
- Atom 1 has atomic number 6 and mass 12.00000
- Atom 2 has atomic number 6 and mass 12.00000
- Atom 3 has atomic number 1 and mass 1.00783
- Atom 4 has atomic number 6 and mass 12.00000
- Atom 5 has atomic number 1 and mass 1.00783
- Atom 6 has atomic number 1 and mass 1.00783
- Atom 7 has atomic number 1 and mass 1.00783
- Molecular mass: 40.03130 amu.
- Principal axes and moments of inertia in atomic units:
- 1 2 3
- Eigenvalues -- 11.39268 211.39552 211.39598
- X 1.00000 0.00000 0.00000
- Y 0.00000 1.00000 0.00003
- Z 0.00000 -0.00003 1.00000
- This molecule is an asymmetric top.
- Rotational symmetry number 1.
- Rotational temperatures (Kelvin) 7.60258 0.40972 0.40972
- Rotational constants (GHZ): 158.41231 8.53727 8.53725
- Zero-point vibrational energy 148489.4 (Joules/Mol)
- 35.48983 (Kcal/Mol)
- Warning -- explicit consideration of 2 degrees of freedom as
- vibrations may cause significant error
- Vibrational temperatures: 534.37 534.83 1087.50 1087.52 1353.65
- (Kelvin) 1601.54 1601.70 2131.15 2233.67 2234.45
- 3203.76 4342.41 4418.99 4419.13 4933.63
- Zero-point correction= 0.056557 (Hartree/Particle)
- Thermal correction to Energy= 0.060357
- Thermal correction to Enthalpy= 0.061301
- Thermal correction to Gibbs Free Energy= 0.032433
- Sum of electronic and zero-point Energies= -115.962724
- Sum of electronic and thermal Energies= -115.958924
- Sum of electronic and thermal Enthalpies= -115.957979
- Sum of electronic and thermal Free Energies= -115.986847
- E (Thermal) CV S
- KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
- Total 37.874 11.669 60.757
- Electronic 0.000 0.000 0.000
- Translational 0.889 2.981 36.989
- Rotational 0.889 2.981 20.859
- Vibrational 36.097 5.708 2.908
- Vibration 1 0.743 1.531 1.074
- Vibration 2 0.743 1.530 1.073
- Q Log10(Q) Ln(Q)
- Total Bot 0.120705D-14 -14.918276 -34.350599
- Total V=0 0.124715D+12 11.095918 25.549294
- Vib (Bot) 0.150112D-25 -25.823586 -59.461004
- Vib (Bot) 1 0.489717D+00 -0.310055 -0.713928
- Vib (Bot) 2 0.489185D+00 -0.310527 -0.715015
- Vib (V=0) 0.155098D+01 0.190607 0.438889
- Vib (V=0) 1 0.119987D+01 0.079135 0.182216
- Vib (V=0) 2 0.119950D+01 0.079001 0.181906
- Electronic 0.100000D+01 0.000000 0.000000
- Translational 0.995531D+07 6.998055 16.113617
- Rotational 0.807710D+04 3.907256 8.996789
- nbo calculation
- IR Spectrum
- 3 3 3 2 1 1 1
- 4 0 0 2 5 4 1 9 7 3
- 2 7 1 2 5 8 1 4 5 7
- 9 1 8 7 2 1 3 1 6 1
- 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 X
- X
- X
- X
- X
- X
- X
- X
- X
- X
- X
- ***** Axes restored to original set *****
- -------------------------------------------------------------------
- Center Atomic Forces (Hartrees/Bohr)
- Number Number X Y Z
- -------------------------------------------------------------------
- 1 6 0.000000301 0.000000651 0.004995031
- 2 6 0.000006085 0.000001737 -0.015097696
- 3 1 0.000001064 0.000001290 0.005352819
- 4 6 -0.000015157 -0.000015127 0.006258999
- 5 1 0.001704364 0.000018349 -0.000499012
- 6 1 -0.000861649 0.001469073 -0.000505286
- 7 1 -0.000835007 -0.001475973 -0.000504855
- -------------------------------------------------------------------
- Cartesian Forces: Max 0.015097696 RMS 0.003965084
- Z-matrix is all fixed cartesians, so copy forces.
- Force constants in Cartesian coordinates:
- 1 2 3 4 5
- 1 0.592746D-01
- 2 0.000000D+00 0.592760D-01
- 3 0.640391D-04 0.570975D-04 0.151212D+01
- 4 -0.404274D-01 0.000000D+00 -0.413777D-04 0.100871D+00
- 5 0.108903D-05 -0.404267D-01 -0.335146D-04 0.463597D-05 0.100853D+00
- 6 -0.443151D-04 -0.393742D-04 -0.110057D+01 0.389578D-04 0.262512D-04
- 7 -0.263315D-01 0.000000D+00 -0.213061D-04 0.291604D-02 0.000000D+00
- 8 0.000000D+00 -0.263323D-01 -0.205930D-04 0.000000D+00 0.291652D-02
- 9 -0.206251D-04 -0.199104D-04 -0.409140D+00 0.000000D+00 0.000000D+00
- 10 0.632324D-02 0.000000D+00 0.000000D+00 -0.670475D-01 0.106144D-04
- 11 0.000000D+00 0.632303D-02 -0.103764D-05 -0.179575D-04 -0.670436D-01
- 12 0.000000D+00 0.181379D-05 -0.224765D-02 -0.209513D-04 -0.166502D-05
- 13 -0.319060D-03 -0.122707D-04 -0.182388D-02 0.492061D-02 0.597244D-04
- 14 -0.116811D-04 0.109319D-02 -0.173575D-04 0.680247D-04 -0.245552D-02
- 15 -0.140710D-02 -0.114013D-04 -0.524193D-04 0.366136D-01 0.327247D-03
- 16 0.728935D-03 0.618036D-03 0.925341D-03 -0.559466D-03 -0.322815D-02
- 17 0.617923D-03 0.441736D-04 -0.157287D-02 -0.322608D-02 0.301871D-02
- 18 0.714656D-03 -0.121232D-02 -0.533069D-04 -0.185857D-01 0.315524D-01
- 19 0.751240D-03 -0.606020D-03 0.897330D-03 -0.673652D-03 0.315175D-02
- 20 -0.606006D-03 0.225833D-04 0.158827D-02 0.317017D-02 0.313795D-02
- 21 0.693248D-03 0.122409D-02 -0.512036D-04 -0.180049D-01 -0.318711D-01
- 6 7 8 9 10
- 6 0.143786D+01
- 7 0.000000D+00 0.178874D-01
- 8 0.000000D+00 0.000000D+00 0.178878D-01
- 9 0.862202D-02 0.207794D-04 0.200234D-04 0.400255D+00
- 10 0.140767D-04 0.566714D-02 0.000000D+00 0.000000D+00 0.530494D+00
- 11 0.447114D-05 0.000000D+00 0.566732D-02 0.000000D+00 -0.148353D-04
- 12 -0.272008D+00 0.000000D+00 0.000000D+00 0.324452D-03 0.708301D-05
- 13 0.343576D-02 -0.140977D-03 -0.143093D-05 0.126769D-04 -0.270090D+00
- 14 0.271339D-04 -0.139815D-05 0.481719D-04 0.000000D+00 -0.195270D-02
- 15 -0.246333D-01 -0.126764D-02 -0.110568D-04 -0.203422D-04 0.802629D-01
- 16 -0.174490D-02 0.000000D+00 0.827104D-04 -0.639084D-05 -0.104346D+00
- 17 0.296323D-02 0.825643D-04 -0.918967D-04 0.106261D-04 0.976079D-01
- 18 -0.246340D-01 0.643192D-03 -0.109205D-02 -0.206791D-04 -0.407448D-01
- 19 -0.169995D-02 0.246140D-05 -0.812107D-04 -0.636684D-05 -0.101001D+00
- 20 -0.298191D-02 -0.811362D-04 -0.955495D-04 -0.108354D-04 -0.956509D-01
- 21 -0.246324D-01 0.624283D-03 0.110334D-02 -0.205116D-04 -0.395386D-01
- 11 12 13 14 15
- 11 0.530639D+00
- 12 0.348636D-04 0.502335D+00
- 13 -0.195677D-02 0.796043D-01 0.296974D+00
- 14 -0.469433D-01 0.716446D-03 0.218048D-02 0.485730D-01
- 15 0.703892D-03 -0.761376D-01 -0.907897D-01 -0.804003D-03 0.923823D-01
- 16 0.975903D-01 -0.404093D-01 -0.158993D-01 0.274704D-01 -0.116931D-01
- 17 -0.212615D+00 0.686037D-01 -0.871497D-03 0.754684D-04 -0.134098D-02
- 18 0.691848D-01 -0.761028D-01 0.487257D-02 -0.107168D-01 0.422653D-02
- 19 -0.955999D-01 -0.391817D-01 -0.154461D-01 -0.277531D-01 -0.117189D-01
- 20 -0.216027D+00 -0.693553D-01 0.601761D-03 -0.390957D-03 0.113630D-02
- 21 -0.699266D-01 -0.761636D-01 0.468826D-02 0.107946D-01 0.423480D-02
- 16 17 18 19 20
- 16 0.112478D+00
- 17 -0.108644D+00 0.232990D+00
- 18 0.460859D-01 -0.782495D-01 0.923547D-01
- 19 0.759860D-02 0.144334D-01 0.701418D-02 0.108768D+00
- 20 -0.138891D-01 -0.234214D-01 -0.946648D-02 0.106455D+00 0.236774D+00
- 21 0.684237D-02 0.958580D-02 0.422958D-02 0.446954D-01 0.790899D-01
- 21
- 21 0.924034D-01
- Leave Link 716 at Fri Dec 19 13:18:57 2014, MaxMem= 33554432 cpu: 0.2
- (Enter /home/denis/g09/l103.exe)
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Berny optimization.
- 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.
- Eigenvalues --- 0.01535 0.01537 0.06127 0.06128 0.09080
- Eigenvalues --- 0.10943 0.10951 0.16532 0.16532 0.24129
- Eigenvalues --- 0.46819 0.70864 0.70875 0.76771 2.62970
- Angle between quadratic step and forces= 37.19 degrees.
- Linear search not attempted -- first point.
- TrRot= -0.000017 -0.000013 -0.001067 0.000000 -0.000002 0.000000
- Variable Old X -DE/DX Delta X Delta X Delta X New X
- (Linear) (Quad) (Total)
- X1 -0.94423 0.00000 0.00000 0.00001 0.00000 -0.94423
- Y1 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000
- Z1 -5.96538 0.00500 0.00000 -0.00026 -0.00133 -5.96671
- X2 -0.94414 0.00001 0.00000 -0.00003 -0.00004 -0.94418
- Y2 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004
- Z2 -3.67735 -0.01510 0.00000 -0.00988 -0.01095 -3.68830
- X3 -0.94435 0.00000 0.00000 0.00007 0.00007 -0.94428
- Y3 -0.00010 0.00000 0.00000 0.00006 0.00005 -0.00005
- Z3 -7.98442 0.00535 0.00000 0.01331 0.01224 -7.97218
- X4 -0.94416 -0.00002 0.00000 -0.00004 -0.00006 -0.94422
- Y4 0.00007 -0.00002 0.00000 -0.00003 -0.00005 0.00002
- Z4 -0.92702 0.00626 0.00000 0.00498 0.00391 -0.92311
- X5 -2.88531 0.00170 0.00000 0.00426 0.00424 -2.88107
- Y5 -0.01699 0.00002 0.00000 0.00009 0.00007 -0.01691
- Z5 -0.18553 -0.00050 0.00000 -0.00010 -0.00117 -0.18669
- X6 0.04091 -0.00086 0.00000 -0.00210 -0.00212 0.03879
- Y6 -1.67259 0.00147 0.00000 0.00368 0.00367 -1.66892
- Z6 -0.18539 -0.00051 0.00000 -0.00023 -0.00130 -0.18669
- X7 0.01162 -0.00084 0.00000 -0.00207 -0.00209 0.00953
- Y7 1.68951 -0.00148 0.00000 -0.00367 -0.00369 1.68582
- Z7 -0.18517 -0.00050 0.00000 -0.00034 -0.00141 -0.18658
- Item Value Threshold Converged?
- Maximum Force 0.015098 0.000450 NO
- RMS Force 0.003965 0.000300 NO
- Maximum Displacement 0.012244 0.001800 NO
- RMS Displacement 0.004058 0.001200 NO
- Predicted change in Energy=-1.361372D-04
- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
- Leave Link 103 at Fri Dec 19 13:18:57 2014, MaxMem= 33554432 cpu: 0.1
- (Enter /home/denis/g09/l9999.exe)
- 1\1\GINC-DENIS-LAPTOP\Freq\RB3LYP\3-21G\C3H4\DENIS\19-Dec-2014\0\\#P b
- 3lyp/3-21G freq=noraman GFINPUT POP(FULL, NBO)\\nbo calculation\\0,1\C
- ,-0.49966707,0.00000477,-3.15674397\C,-0.49961677,0.00004834,-1.945971
- 74\H,-0.49972684,-0.00005333,-4.22517389\C,-0.49962931,0.00003603,-0.4
- 9055925\H,-1.52684091,-0.00898944,-0.09817583\H,0.02164923,-0.88509559
- ,-0.09810534\H,0.00614737,0.89405021,-0.09798726\\Version=IA32L-G09Rev
- A.01\State=1-A\HF=-116.0192803\RMSD=3.958e-09\RMSF=3.965e-03\ZeroPoint
- =0.0565566\Thermal=0.0603566\Dipole=-0.0000562,-0.0000501,0.286911\Dip
- oleDeriv=-0.2775436,0.0000077,0.0000058,0.0000084,-0.2775334,0.0000146
- ,0.0000186,0.0000203,-0.4432741,-0.0889886,-0.0000074,-0.0000432,-0.00
- 00025,-0.089011,-0.000018,-0.0000009,-0.0000311,0.1601987,0.2257309,-0
- .0000025,-0.0000056,-0.0000023,0.2257271,-0.0000057,-0.0000015,-0.0000
- 011,0.1989361,0.0613005,0.0000127,0.0000823,0.0000191,0.0613355,0.0000
- 614,0.0000013,0.0000246,0.0864675,-0.0589803,-0.0015043,0.0690701,-0.0
- 015115,0.1119601,0.0006002,0.0610751,0.0005314,-0.0007815,0.0679451,0.
- 0747506,-0.035074,0.0747589,-0.0149676,0.059529,-0.031011,0.0526328,-0
- .0007782,0.0705359,-0.0732568,-0.0340354,-0.0732701,-0.0175107,-0.0601
- 814,-0.0300816,-0.0531769,-0.0007685\Polar=15.429815,0.0001082,15.4298
- 66,0.0008507,0.0007683,42.775504\PG=C01 [X(C3H4)]\NImag=0\\0.05927457,
- -0.00000007,0.05927603,0.00006404,0.00005710,1.51211877,-0.04042738,0.
- 00000090,-0.00004138,0.10087136,0.00000109,-0.04042669,-0.00003351,0.0
- 0000464,0.10085265,-0.00004432,-0.00003937,-1.10057425,0.00003896,0.00
- 002625,1.43785989,-0.02633155,-0.00000053,-0.00002131,0.00291604,0.000
- 00034,0.00000036,0.01788743,-0.00000054,-0.02633231,-0.00002059,0.0000
- 0031,0.00291652,0.00000020,0.00000019,0.01788775,-0.00002063,-0.000019
- 91,-0.40913994,0.00000038,0.00000041,0.00862202,0.00002078,0.00002002,
- 0.40025500,0.00632324,-0.00000004,-0.00000015,-0.06704751,0.00001061,0
- .00001408,0.00566714,-0.00000003,-0.00000046,0.53049396,-0.00000072,0.
- 00632303,-0.00000104,-0.00001796,-0.06704362,0.00000447,-0.00000003,0.
- 00566732,-0.00000033,-0.00001484,0.53063890,0.00000010,0.00000181,-0.0
- 0224765,-0.00002095,-0.00000167,-0.27200796,0.00000033,0.00000013,0.00
- 032445,0.00000708,0.00003486,0.50233517,-0.00031906,-0.00001227,-0.001
- 82388,0.00492061,0.00005972,0.00343576,-0.00014098,-0.00000143,0.00001
- 268,-0.27008968,-0.00195677,0.07960435,0.29697445,-0.00001168,0.001093
- 19,-0.00001736,0.00006802,-0.00245552,0.00002713,-0.00000140,0.0000481
- 7,0.00000002,-0.00195270,-0.04694332,0.00071645,0.00218048,0.04857297,
- -0.00140710,-0.00001140,-0.00005242,0.03661363,0.00032725,-0.02463327,
- -0.00126764,-0.00001106,-0.00002034,0.08026285,0.00070389,-0.07613763,
- -0.09078973,-0.00080400,0.09238233,0.00072893,0.00061804,0.00092534,-0
- .00055947,-0.00322815,-0.00174490,-0.00000055,0.00008271,-0.00000639,-
- 0.10434641,0.09759026,-0.04040926,-0.01589926,0.02747041,-0.01169307,0
- .11247814,0.00061792,0.00004417,-0.00157287,-0.00322608,0.00301871,0.0
- 0296323,0.00008256,-0.00009190,0.00001063,0.09760786,-0.21261539,0.068
- 60369,-0.00087150,0.00007547,-0.00134098,-0.10864418,0.23299030,0.0007
- 1466,-0.00121232,-0.00005331,-0.01858573,0.03155241,-0.02463403,0.0006
- 4319,-0.00109205,-0.00002068,-0.04074478,0.06918475,-0.07610276,0.0048
- 7257,-0.01071681,0.00422653,0.04608591,-0.07824950,0.09235466,0.000751
- 24,-0.00060602,0.00089733,-0.00067365,0.00315175,-0.00169995,0.0000024
- 6,-0.00008121,-0.00000637,-0.10100072,-0.09559995,-0.03918165,-0.01544
- 609,-0.02775313,-0.01171893,0.00759860,0.01443341,0.00701418,0.1087681
- 6,-0.00060601,0.00002258,0.00158827,0.00317017,0.00313795,-0.00298191,
- -0.00008114,-0.00009555,-0.00001084,-0.09565086,-0.21602692,-0.0693552
- 8,0.00060176,-0.00039096,0.00113630,-0.01388908,-0.02342136,-0.0094664
- 8,0.10645515,0.23677425,0.00069325,0.00122409,-0.00005120,-0.01800491,
- -0.03187114,-0.02463241,0.00062428,0.00110334,-0.00002051,-0.03953863,
- -0.06992661,-0.07616362,0.00468826,0.01079458,0.00423480,0.00684237,0.
- 00958580,0.00422958,0.04469539,0.07908993,0.09240336\\-0.00000030,-0.0
- 0000065,-0.00499503,-0.00000608,-0.00000174,0.01509770,-0.00000106,-0.
- 00000129,-0.00535282,0.00001516,0.00001513,-0.00625900,-0.00170436,-0.
- 00001835,0.00049901,0.00086165,-0.00146907,0.00050529,0.00083501,0.001
- 47597,0.00050486\\\@
- UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES.
- -- PROVERBS AND REASONS OF THE YEAR 1585
- AS REPRINTED IN PAISLEY MAGAZINE 1828.
- Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds.
- File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
- Normal termination of Gaussian 09 at Fri Dec 19 13:18:57 2014.
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement
