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srDFT_G2/G09/Mixed_core/Molecules/vdz/NH3.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=NH3.inp
Output=NH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:02:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
X 1 1.
H 1 RNH 2 XNH
H 1 RNH 2 XNH 3 120. 0
H 1 RNH 2 XNH 3 240. 0
Variables:
RNH 1.01719
XNH 113.26167
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 14 1 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
NucSpn= 2 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.934507 0.000000 -0.401722
3 1 0 -0.467254 -0.809307 -0.401722
4 1 0 -0.467254 0.809307 -0.401722
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017194 0.000000
3 H 1.017194 1.618614 0.000000
4 H 1.017194 1.618614 1.618614 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.120516
2 1 0 0.000000 0.934507 -0.281205
3 1 0 0.809307 -0.467254 -0.281205
4 1 0 -0.809307 -0.467254 -0.281205
---------------------------------------------------------------------
Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
Leave Link 202 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 37 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.227743117972
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.227743117972
0.8170000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601
0.7270000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 19 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
29 basis functions, 54 primitive gaussians, 30 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.9056721986 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10
Leave Link 302 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -56.3194241386504
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=954123.
IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916
LenX= 33434916 LenY= 33433575
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -56.0952852646354
DIIS: error= 6.97D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02
ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.497 Goal= None Shift= 0.000
GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01
Cycle 2 Pass 1 IDiag 1:
E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F
DIIS: error= 3.49D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02
ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01
IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01
Coeff-Com: 0.323D+00 0.677D+00
Coeff-En: 0.348D-02 0.997D+00
Coeff: 0.211D+00 0.789D+00
Gap= 0.629 Goal= None Shift= 0.000
RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02
Cycle 3 Pass 1 IDiag 1:
E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F
DIIS: error= 7.78D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03
ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02
IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02
Coeff-Com: -0.380D-01 0.114D+00 0.924D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.351D-01 0.105D+00 0.930D+00
Gap= 0.607 Goal= None Shift= 0.000
RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02
Cycle 4 Pass 1 IDiag 1:
E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F
DIIS: error= 6.97D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04
ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03
Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01
Gap= 0.608 Goal= None Shift= 0.000
RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03
Cycle 5 Pass 1 IDiag 1:
E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F
DIIS: error= 8.38D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05
ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01
Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04
Cycle 6 Pass 1 IDiag 1:
E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01
Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04
Cycle 7 Pass 1 IDiag 1:
E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F
DIIS: error= 5.41D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06
ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00
Coeff-Com: 0.152D+01
Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00
Coeff: 0.152D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05
Cycle 8 Pass 1 IDiag 1:
E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F
DIIS: error= 5.68D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07
ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01
Coeff-Com: -0.393D+00 0.130D+01
Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01
Coeff: -0.393D+00 0.130D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06
Cycle 9 Pass 1 IDiag 1:
E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 7.90D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08
ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01
Coeff-Com: 0.703D-01-0.317D+00 0.126D+01
Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01
Coeff: 0.703D-01-0.317D+00 0.126D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07
Cycle 10 Pass 1 IDiag 1:
E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.07D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09
ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03
Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01
Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03
Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08
SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles
NFock= 10 Conv=0.22D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.00D-04
Largest core mixing into a valence orbital is 2.96D-05
Largest valence mixing into a core orbital is 1.00D-04
Largest core mixing into a valence orbital is 2.96D-05
Range of M.O.s used for correlation: 2 29
NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24
Singles contribution to E2= -0.1008067408D-16
Leave Link 801 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33372039
LASXX= 19092 LTotXX= 19092 LenRXX= 40978
LTotAB= 21886 MaxLAS= 41440 LenRXY= 0
NonZer= 60070 LenScr= 720896 LnRSAI= 41440
LnScr1= 720896 LExtra= 0 Total= 1524210
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33372039
LASXX= 19092 LTotXX= 19092 LenRXX= 35232
LTotAB= 16140 MaxLAS= 41440 LenRXY= 0
NonZer= 54324 LenScr= 720896 LnRSAI= 41440
LnScr1= 720896 LExtra= 0 Total= 1518464
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01
alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00
beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01
ANorm= 0.1027303600D+01
E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02
Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.16155411D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05.
RLE energy= -0.1843709245
E3= -0.13669392D-01 EROMP3= -0.56396001457D+02
E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18433828 E(Corr)= -56.379846047
NORM(A)= 0.10265502D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05.
RLE energy= -0.1860245114
DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02
NORM(A)= 0.10270123D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05.
RLE energy= -0.2049095862
DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04
NORM(A)= 0.10341089D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05.
RLE energy= -0.2035926041
DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03
NORM(A)= 0.10337256D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05.
RLE energy= -0.2026511379
DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04
NORM(A)= 0.10333266D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05.
RLE energy= -0.2030998579
DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04
NORM(A)= 0.10335337D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05.
RLE energy= -0.2030994319
DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04
NORM(A)= 0.10335342D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05.
RLE energy= -0.2030996174
DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06
NORM(A)= 0.10335353D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05.
RLE energy= -0.2030995550
DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07
NORM(A)= 0.10335353D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05.
RLE energy= -0.2030995503
DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08
NORM(A)= 0.10335353D+01
CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05
Largest amplitude= 4.73D-02
Time for triples= 5.71 seconds.
T4(CCSD)= -0.39378465D-02
T5(CCSD)= 0.82346331D-04
CCSD(T)= -0.56402462813D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283
Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664
Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166
Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639
Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974
Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283
1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466
2 2S 0.01641 0.40350 0.00000 0.00000 0.14573
3 3S -0.00346 0.28150 0.00000 0.00000 0.30678
4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000
6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995
7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000
9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720
10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016
11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000
14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000
15 2 H 1S -0.00035 0.19648 0.00000 0.37214 -0.09779
16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490
17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000
18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345
19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783
20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779
21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490
22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165
23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672
24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783
25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779
26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490
27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165
28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672
29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783
6 7 8 9 10
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664
1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000
2 2S 0.07574 0.00000 0.00000 0.00000 0.00000
3 3S 1.46248 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000
5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541
6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000
8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040
9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000
12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605
13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956
14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000
15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255
16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322
17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000
18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625
19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046
20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627
21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161
22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841
23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688
24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523
25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627
26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161
27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841
28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688
29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523
11 12 13 14 15
(A1)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166
1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000
2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000
3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000
5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380
6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000
8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231
9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000
10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000
12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165
13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801
14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000
15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887
16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473
17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000
18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337
19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725
20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443
21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237
22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584
23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172
24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363
25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443
26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237
27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584
28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172
29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363
16 17 18 19 20
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639
1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000
2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000
3 3S 0.00000 2.75855 0.00000 2.67723 0.00000
4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879
6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000
7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501
9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000
10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000
11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694
14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218
16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992
17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000
18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262
19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665
20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609
21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996
22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038
23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576
24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832
25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609
26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996
27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038
28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576
29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832
21 22 23 24 25
(E)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974
1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000
2 2S 0.00000 0.00000 0.00000 0.36915 0.00000
3 3S 0.00000 0.00000 0.00000 1.35063 0.00000
4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877
5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000
7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848
8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000
11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255
12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000
14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685
15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000
16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000
17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740
18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000
19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000
20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282
21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075
22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478
23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637
24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816
25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282
26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075
27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478
28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637
29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816
26 27 28 29
(E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.81974 2.93991 3.31442 3.31442
1 1 N 1S 0.00000 -0.07739 0.00000 0.00000
2 2S 0.00000 0.62203 0.00000 0.00000
3 3S 0.00000 2.15185 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.85930
5 4PY -0.01877 0.00000 -0.85930 0.00000
6 4PZ 0.00000 -0.55263 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -1.26242
8 5PY 0.47848 0.00000 -1.26242 0.00000
9 5PZ 0.00000 -0.36732 0.00000 0.00000
10 6D 0 0.00000 -0.91405 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 1.00800
12 6D-1 -0.83255 0.00000 1.00800 0.00000
13 6D+2 0.84685 0.00000 1.09002 0.00000
14 6D-2 0.00000 0.00000 0.00000 1.09002
15 2 H 1S -0.14182 -0.90024 1.52167 0.00000
16 2S -0.11634 -0.24932 0.49803 0.00000
17 3PX 0.00000 0.00000 0.00000 0.04618
18 3PY 0.10942 0.67464 -1.06003 0.00000
19 3PZ 0.33273 -0.51009 0.44902 0.00000
20 3 H 1S 0.07091 -0.90024 -0.76083 1.31780
21 2S 0.05817 -0.24932 -0.24902 0.43131
22 3PX -0.33637 0.58426 0.47900 -0.78348
23 3PY -0.47319 -0.33732 -0.23037 0.47900
24 3PZ -0.16637 -0.51009 -0.22451 0.38886
25 4 H 1S 0.07091 -0.90024 -0.76083 -1.31780
26 2S 0.05817 -0.24932 -0.24902 -0.43131
27 3PX 0.33637 -0.58426 -0.47900 -0.78348
28 3PY -0.47319 -0.33732 -0.23037 -0.47900
29 3PZ -0.16637 -0.51009 -0.22451 -0.38886
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03647
2 2S -0.07161 0.18432
3 3S -0.07809 0.15824 0.17337
4 4PX 0.00000 0.00000 0.00000 0.20150
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150
6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671
9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000
10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695
14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000
15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705
16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186
17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000
18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159
19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717
20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353
21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093
22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886
23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375
24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358
25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353
26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093
27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886
28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375
29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358
6 7 8 9 10
6 4PZ 0.29706
7 5PX 0.00000 0.04641
8 5PY 0.00000 0.00000 0.04641
9 5PZ 0.24619 0.00000 0.00000 0.20912
10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041
11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000
14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221
16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073
17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000
18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031
19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035
20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221
21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073
22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027
23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016
24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035
25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221
26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073
27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027
28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016
29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035
11 12 13 14 15
11 6D+1 0.00069
12 6D-1 0.00000 0.00069
13 6D+2 0.00000 0.00041 0.00024
14 6D-2 0.00041 0.00000 0.00000 0.00024
15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666
16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854
17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000
18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786
19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579
20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108
21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839
22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020
23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723
24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312
25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108
26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839
27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020
28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723
29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312
16 17 18 19 20
16 2S 0.02059
17 3PX 0.00000 0.00039
18 3PY -0.00472 0.00000 0.00209
19 3PZ 0.00174 0.00000 -0.00046 0.00064
20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666
21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854
22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546
23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893
24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579
25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108
26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839
27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616
28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379
29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312
21 22 23 24 25
21 2S 0.02059
22 3PX -0.00408 0.00167
23 3PY 0.00236 -0.00074 0.00082
24 3PZ 0.00174 -0.00040 0.00023 0.00064
25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666
26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854
27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546
28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893
29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579
26 27 28 29
26 2S 0.02059
27 3PX 0.00408 0.00167
28 3PY 0.00236 0.00074 0.00082
29 3PZ 0.00174 0.00040 0.00023 0.00064
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03647
2 2S -0.07161 0.18432
3 3S -0.07809 0.15824 0.17337
4 4PX 0.00000 0.00000 0.00000 0.20150
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150
6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671
9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000
10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695
14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000
15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705
16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186
17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000
18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159
19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717
20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353
21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093
22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886
23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375
24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358
25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353
26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093
27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886
28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375
29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358
6 7 8 9 10
6 4PZ 0.29706
7 5PX 0.00000 0.04641
8 5PY 0.00000 0.00000 0.04641
9 5PZ 0.24619 0.00000 0.00000 0.20912
10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041
11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000
14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221
16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073
17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000
18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031
19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035
20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221
21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073
22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027
23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016
24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035
25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221
26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073
27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027
28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016
29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035
11 12 13 14 15
11 6D+1 0.00069
12 6D-1 0.00000 0.00069
13 6D+2 0.00000 0.00041 0.00024
14 6D-2 0.00041 0.00000 0.00000 0.00024
15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666
16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854
17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000
18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786
19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579
20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108
21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839
22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020
23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723
24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312
25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108
26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839
27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020
28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723
29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312
16 17 18 19 20
16 2S 0.02059
17 3PX 0.00000 0.00039
18 3PY -0.00472 0.00000 0.00209
19 3PZ 0.00174 0.00000 -0.00046 0.00064
20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666
21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854
22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546
23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893
24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579
25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108
26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839
27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616
28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379
29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312
21 22 23 24 25
21 2S 0.02059
22 3PX -0.00408 0.00167
23 3PY 0.00236 -0.00074 0.00082
24 3PZ 0.00174 -0.00040 0.00023 0.00064
25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666
26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854
27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546
28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893
29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579
26 27 28 29
26 2S 0.02059
27 3PX 0.00408 0.00167
28 3PY 0.00236 0.00074 0.00082
29 3PZ 0.00174 0.00040 0.00023 0.00064
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07294
2 2S -0.03100 0.36864
3 3S -0.02838 0.25167 0.34674
4 4PX 0.00000 0.00000 0.00000 0.40300
5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10099 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10099
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00332 0.04136 0.02455 0.00000 0.10054
16 2S -0.00016 0.00229 -0.00726 0.00000 0.01632
17 3PX 0.00000 0.00000 0.00000 0.00366 0.00000
18 3PY -0.00128 0.00982 0.00343 0.00000 0.00720
19 3PZ -0.00025 0.00202 0.00197 0.00000 0.00318
20 3 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514
21 2S -0.00016 0.00229 -0.00726 0.01224 0.00408
22 3PX -0.00096 0.00736 0.00257 0.00235 0.00397
23 3PY -0.00032 0.00245 0.00086 0.00397 0.00058
24 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080
25 4 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514
26 2S -0.00016 0.00229 -0.00726 0.01224 0.00408
27 3PX -0.00096 0.00736 0.00257 0.00235 0.00397
28 3PY -0.00032 0.00245 0.00086 0.00397 0.00058
29 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080
6 7 8 9 10
6 4PZ 0.59412
7 5PX 0.00000 0.09283
8 5PY 0.00000 0.00000 0.09283
9 5PZ 0.25710 0.00000 0.00000 0.41823
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00082
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.01743 0.00000 0.08971 0.02065 -0.00037
16 2S 0.00230 0.00000 0.02470 0.00564 -0.00002
17 3PX 0.00000 0.00299 0.00000 0.00000 0.00000
18 3PY 0.00439 0.00000 0.00019 0.00184 0.00003
19 3PZ 0.00200 0.00000 0.00109 0.00465 0.00017
20 3 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037
21 2S 0.00230 0.01853 0.00618 0.00564 -0.00002
22 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002
23 3PY 0.00110 0.00135 0.00093 0.00046 0.00001
24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017
25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037
26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002
27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002
28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001
29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017
11 12 13 14 15
11 6D+1 0.00138
12 6D-1 0.00000 0.00138
13 6D+2 0.00000 0.00000 0.00048
14 6D-2 0.00000 0.00000 0.00000 0.00048
15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332
16 2S 0.00000 0.00020 0.00014 0.00000 0.08018
17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000
18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000
19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000
20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387
21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009
22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002
23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153
24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000
25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387
26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009
27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002
28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153
29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000
16 17 18 19 20
16 2S 0.04119
17 3PX 0.00000 0.00078
18 3PY 0.00000 0.00000 0.00418
19 3PZ 0.00000 0.00000 0.00000 0.00128
20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332
21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018
22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000
23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387
26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009
27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150
28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
21 22 23 24 25
21 2S 0.04119
22 3PX 0.00000 0.00333
23 3PY 0.00000 0.00000 0.00163
24 3PZ 0.00000 0.00000 0.00000 0.00128
25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332
26 2S -0.00892 0.00021 0.00000 0.00000 0.08018
27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000
28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
26 27 28 29
26 2S 0.04119
27 3PX 0.00000 0.00333
28 3PY 0.00000 0.00000 0.00163
29 3PZ 0.00000 0.00000 0.00000 0.00128
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99854 0.99927 0.99927 0.00000
2 2S 0.75577 0.37788 0.37788 0.00000
3 3S 0.63809 0.31905 0.31905 0.00000
4 4PX 0.70036 0.35018 0.35018 0.00000
5 4PY 0.70036 0.35018 0.35018 0.00000
6 4PZ 0.92959 0.46479 0.46479 0.00000
7 5PX 0.37183 0.18591 0.18591 0.00000
8 5PY 0.37183 0.18591 0.18591 0.00000
9 5PZ 0.77370 0.38685 0.38685 0.00000
10 6D 0 0.00027 0.00013 0.00013 0.00000
11 6D+1 0.00792 0.00396 0.00396 0.00000
12 6D-1 0.00792 0.00396 0.00396 0.00000
13 6D+2 0.00456 0.00228 0.00228 0.00000
14 6D-2 0.00456 0.00228 0.00228 0.00000
15 2 H 1S 0.72566 0.36283 0.36283 0.00000
16 2S 0.12792 0.06396 0.06396 0.00000
17 3PX 0.00988 0.00494 0.00494 0.00000
18 3PY 0.03205 0.01602 0.01602 0.00000
19 3PZ 0.01607 0.00803 0.00803 0.00000
20 3 H 1S 0.72566 0.36283 0.36283 0.00000
21 2S 0.12792 0.06396 0.06396 0.00000
22 3PX 0.02650 0.01325 0.01325 0.00000
23 3PY 0.01542 0.00771 0.00771 0.00000
24 3PZ 0.01607 0.00803 0.00803 0.00000
25 4 H 1S 0.72566 0.36283 0.36283 0.00000
26 2S 0.12792 0.06396 0.06396 0.00000
27 3PX 0.02650 0.01325 0.01325 0.00000
28 3PY 0.01542 0.00771 0.00771 0.00000
29 3PZ 0.01607 0.00803 0.00803 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.099632 0.388547 0.388547 0.388547
2 H 0.388547 0.581108 -0.029040 -0.029040
3 H 0.388547 -0.029040 0.581108 -0.029040
4 H 0.388547 -0.029040 -0.029040 0.581108
Atomic-Atomic Spin Densities.
1 2 3 4
1 N 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N -0.265275 0.000000
2 H 0.088425 0.000000
3 H 0.088425 0.000000
4 H 0.088425 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 26.0301
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1128 YY= -6.1128 ZZ= -8.5739
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.8204 YY= 0.8204 ZZ= -1.6407
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000
XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8336 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392
XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01
Symmetry A' KE= 5.354500631609D+01
Symmetry A" KE= 2.546897720651D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.539127 22.124772
2 (A1)--O -1.131988 1.780743
3 (E)--O -0.612927 1.273449
4 (E)--O -0.612927 1.273449
5 (A1)--O -0.422830 1.593539
6 (A1)--V 0.185855 0.689569
7 (E)--V 0.269854 0.680184
8 (E)--V 0.269854 0.680184
9 (E)--V 0.726638 1.511419
10 (E)--V 0.726638 1.511419
11 (A1)--V 0.884947 2.210155
12 (A1)--V 0.998856 2.660714
13 (E)--V 1.073018 2.569840
14 (E)--V 1.073018 2.569840
15 (E)--V 1.311660 1.820199
16 (E)--V 1.311660 1.820199
17 (A1)--V 1.382606 2.300665
18 (A2)--V 1.768490 2.146093
19 (A1)--V 1.922035 2.705899
20 (E)--V 1.956386 2.332418
21 (E)--V 1.956386 2.332418
22 (E)--V 2.296043 3.457276
23 (E)--V 2.296043 3.457276
24 (A1)--V 2.574855 3.633245
25 (E)--V 2.819739 3.547333
26 (E)--V 2.819739 3.547333
27 (A1)--V 2.939908 4.447076
28 (E)--V 3.314420 4.912561
29 (E)--V 3.314420 4.912561
Total kinetic energy from orbitals= 5.609190403674D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943
3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433
,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1
955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382
3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17
7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.
-- ZIGGY
Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019.
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