Nitrogen.log
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 2796.
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.
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---------------------------------------------------------------
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assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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---------------------------------------------------------------
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: EM64W-G09RevD.01 13-Apr-2013
11-Feb-2019
******************************************
%chk=C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq ccsd/6-31g(d,p) geom=connectivity integral=grid=ultrafine p
op=full
----------------------------------------------------------------------
1/18=20,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=2/1,4;
9/5=7,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
6/7=3/1;
7/12=7/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
8/6=4,9=120000,10=2/1,4;
9/5=7,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
7/12=7/1,2,3,16;
1/18=20,19=15/3(-9);
2/9=110/2;
6/7=3/1;
99//99;
----------
MYS n2 opt
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. 0.546
N 0. 0. -0.546
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.092 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.546000
2 7 0 0.000000 0.000000 -0.546000
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.546000
2 7 0 0.000000 0.000000 -0.546000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951
Standard basis: 6-31G(d,p) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.7451311547 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 5.98D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Keep R1 ints in memory in symmetry-blocked form, NReq=959871.
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.
SCF Done: E(RHF) = -108.943301366 A.U. after 8 cycles
NFock= 8 Conv=0.90D-08 -V/T= 2.0043
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 805133817
LASXX= 6196 LTotXX= 6196 LenRXX= 13293
LTotAB= 7097 MaxLAS= 41160 LenRXY= 0
NonZer= 19489 LenScr= 785920 LnRSAI= 41160
LnScr1= 785920 LExtra= 188587 Total= 1814880
MaxDsk= 1342177280 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1417607667D-01 E2= -0.4102699349D-01
alpha-beta T2 = 0.7825564529D-01 E2= -0.2261878021D+00
beta-beta T2 = 0.1417607667D-01 E2= -0.4102699349D-01
ANorm= 0.1051954276D+01
E2 = -0.3082417890D+00 EUMP2 = -0.10925154315487D+03
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.59566420D-02
E3= 0.43813793D-02 EUMP3= -0.10924716178D+03
E4(DQ)= -0.44860537D-02 UMP4(DQ)= -0.10925164783D+03
E4(SDQ)= -0.86218704D-02 UMP4(SDQ)= -0.10925578365D+03
DE(Corr)= -0.29775499 E(Corr)= -109.24105636
NORM(A)= 0.10492980D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.30935184 E(CORR)= -109.25265321 Delta=-1.16D-02
NORM(A)= 0.10547379D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31018939 E(CORR)= -109.25349075 Delta=-8.38D-04
NORM(A)= 0.10557910D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31104390 E(CORR)= -109.25434527 Delta=-8.55D-04
NORM(A)= 0.10561146D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114155 E(CORR)= -109.25444292 Delta=-9.76D-05
NORM(A)= 0.10561308D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114678 E(CORR)= -109.25444815 Delta=-5.23D-06
NORM(A)= 0.10561288D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114691 E(CORR)= -109.25444827 Delta=-1.21D-07
NORM(A)= 0.10561304D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114686 E(CORR)= -109.25444822 Delta= 4.83D-08
NORM(A)= 0.10561301D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114692 E(CORR)= -109.25444828 Delta=-5.95D-08
NORM(A)= 0.10561301D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114689 E(CORR)= -109.25444826 Delta= 2.33D-08
NORM(A)= 0.10561301D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31114689 E(CORR)= -109.25444826 Delta= 1.57D-10
NORM(A)= 0.10561301D+01
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 8 8 -0.102220D+00
ABAB 6 6 9 9 -0.102220D+00
Largest amplitude= 1.02D-01
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30223570D+00 E(Z)= -0.10924553707D+03
NORM(A)= 0.10561302D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30223573D+00 E(Z)= -0.10924553710D+03
NORM(A)= 0.10561308D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30223587D+00 E(Z)= -0.10924553724D+03
NORM(A)= 0.10561312D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30223597D+00 E(Z)= -0.10924553734D+03
NORM(A)= 0.10561315D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30223605D+00 E(Z)= -0.10924553742D+03
NORM(A)= 0.10517763D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30114339D+00 E(Z)= -0.10924444476D+03
NORM(A)= 0.10517806D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30114144D+00 E(Z)= -0.10924444280D+03
NORM(A)= 0.10517815D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30114169D+00 E(Z)= -0.10924444305D+03
NORM(A)= 0.10517820D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30114176D+00 E(Z)= -0.10924444312D+03
NORM(A)= 0.10517821D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30114176D+00 E(Z)= -0.10924444312D+03
NORM(A)= 0.10517821D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=942691.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.29D-03 Max=5.11D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.57D-03 Max=1.40D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.16D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.41D-05 Max=1.80D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-06 Max=8.24D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-07 Max=6.35D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.23D-09 Max=2.52D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.01D-10 Max=1.10D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=8.20D-12 Max=4.58D-11 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.69487 -15.69134 -1.47805 -0.77442 -0.63050
Alpha occ. eigenvalues -- -0.61419 -0.61419
Alpha virt. eigenvalues -- 0.17344 0.17344 0.58715 0.77276 0.83493
Alpha virt. eigenvalues -- 0.83493 0.83817 1.01613 1.01613 1.07715
Alpha virt. eigenvalues -- 1.49791 1.71598 1.71598 1.85933 1.85933
Alpha virt. eigenvalues -- 2.26305 2.26305 2.73830 2.95012 2.95012
Alpha virt. eigenvalues -- 3.24429 3.68102 3.99532
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.69487 -15.69134 -1.47805 -0.77442 -0.63050
1 1 N 1S 0.70337 0.70398 -0.15983 -0.14624 -0.05499
2 2S 0.01689 0.01727 0.33712 0.33164 0.10706
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00145 -0.00235 -0.22142 0.22243 0.45846
6 3S 0.00029 -0.00107 0.18383 0.48868 0.33302
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00040 -0.03411 0.08038 0.20193
10 4XX -0.00269 -0.00260 -0.01167 0.00159 0.00681
11 4YY -0.00269 -0.00260 -0.01167 0.00159 0.00681
12 4ZZ -0.00206 -0.00067 0.03074 -0.01744 -0.02996
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70337 -0.70398 -0.15983 0.14624 -0.05499
17 2S 0.01689 -0.01727 0.33712 -0.33164 0.10706
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00145 -0.00235 0.22142 0.22243 -0.45846
21 3S 0.00029 0.00107 0.18383 -0.48868 0.33302
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00040 0.03411 0.08038 -0.20193
25 4XX -0.00269 0.00260 -0.01167 -0.00159 0.00681
26 4YY -0.00269 0.00260 -0.01167 -0.00159 0.00681
27 4ZZ -0.00206 0.00067 0.03074 0.01744 -0.02996
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.61419 -0.61419 0.17344 0.17344 0.58715
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09183
2 2S 0.00000 0.00000 0.00000 0.00000 0.20488
3 2PX 0.43393 0.00000 0.00000 0.43293 0.00000
4 2PY 0.00000 0.43393 0.43293 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05520
6 3S 0.00000 0.00000 0.00000 0.00000 4.23000
7 3PX 0.24771 0.00000 0.00000 0.68524 0.00000
8 3PY 0.00000 0.24771 0.68524 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.78000
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00322
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00322
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.08539
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.04785 0.00000 0.00000 0.01341 0.00000
15 4YZ 0.00000 -0.04785 0.01341 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09183
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20488
18 2PX 0.43393 0.00000 0.00000 -0.43293 0.00000
19 2PY 0.00000 0.43393 -0.43293 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05520
21 3S 0.00000 0.00000 0.00000 0.00000 -4.23000
22 3PX 0.24771 0.00000 0.00000 -0.68524 0.00000
23 3PY 0.00000 0.24771 -0.68524 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.78000
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00322
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00322
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08539
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.04785 0.00000 0.00000 0.01341 0.00000
30 4YZ 0.00000 0.04785 0.01341 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.77276 0.83493 0.83493 0.83817 1.01613
1 1 N 1S 0.02952 0.00000 0.00000 0.00755 0.00000
2 2S 0.53694 0.00000 0.00000 -0.65417 0.00000
3 2PX 0.00000 0.00000 0.63178 0.00000 -0.72776
4 2PY 0.00000 0.63178 0.00000 0.00000 0.00000
5 2PZ -0.31591 0.00000 0.00000 -0.41733 0.00000
6 3S -0.43724 0.00000 0.00000 1.01144 0.00000
7 3PX 0.00000 0.00000 -0.61953 0.00000 1.17440
8 3PY 0.00000 -0.61953 0.00000 0.00000 0.00000
9 3PZ 0.85345 0.00000 0.00000 0.48146 0.00000
10 4XX 0.07507 0.00000 0.00000 -0.15943 0.00000
11 4YY 0.07507 0.00000 0.00000 -0.15943 0.00000
12 4ZZ 0.17180 0.00000 0.00000 -0.16840 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.10116 0.00000 -0.07445
15 4YZ 0.00000 -0.10116 0.00000 0.00000 0.00000
16 2 N 1S 0.02952 0.00000 0.00000 0.00755 0.00000
17 2S 0.53694 0.00000 0.00000 -0.65417 0.00000
18 2PX 0.00000 0.00000 0.63178 0.00000 0.72776
19 2PY 0.00000 0.63178 0.00000 0.00000 0.00000
20 2PZ 0.31591 0.00000 0.00000 0.41733 0.00000
21 3S -0.43724 0.00000 0.00000 1.01144 0.00000
22 3PX 0.00000 0.00000 -0.61953 0.00000 -1.17440
23 3PY 0.00000 -0.61953 0.00000 0.00000 0.00000
24 3PZ -0.85345 0.00000 0.00000 -0.48146 0.00000
25 4XX 0.07507 0.00000 0.00000 -0.15943 0.00000
26 4YY 0.07507 0.00000 0.00000 -0.15943 0.00000
27 4ZZ 0.17180 0.00000 0.00000 -0.16840 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.10116 0.00000 -0.07445
30 4YZ 0.00000 0.10116 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.01613 1.07715 1.49791 1.71598 1.71598
1 1 N 1S 0.00000 -0.08319 -0.01254 0.00000 0.00000
2 2S 0.00000 -0.41606 -1.21465 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.72776 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.64303 0.35069 0.00000 0.00000
6 3S 0.00000 2.60541 6.78255 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.17440 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.64632 -3.08114 0.00000 0.00000
10 4XX 0.00000 -0.04600 -0.26505 0.00000 0.56324
11 4YY 0.00000 -0.04600 -0.26505 0.00000 -0.56324
12 4ZZ 0.00000 -0.36206 0.09635 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65037 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.07445 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.08319 0.01254 0.00000 0.00000
17 2S 0.00000 0.41606 1.21465 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.72776 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.64303 0.35069 0.00000 0.00000
21 3S 0.00000 -2.60541 -6.78255 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.17440 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.64632 -3.08114 0.00000 0.00000
25 4XX 0.00000 0.04600 0.26505 0.00000 0.56324
26 4YY 0.00000 0.04600 0.26505 0.00000 -0.56324
27 4ZZ 0.00000 0.36206 -0.09635 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65037 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.07445 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.85933 1.85933 2.26305 2.26305 2.73830
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.13362
2 2S 0.00000 0.00000 0.00000 0.00000 0.32340
3 2PX 0.00000 0.29465 0.00000 0.00000 0.00000
4 2PY 0.29465 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33321
6 3S 0.00000 0.00000 0.00000 0.00000 -0.53544
7 3PX 0.00000 -0.07181 0.00000 0.00000 0.00000
8 3PY -0.07181 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57010
10 4XX 0.00000 0.00000 0.00000 0.67711 0.68330
11 4YY 0.00000 0.00000 0.00000 -0.67711 0.68330
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55105
13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000
14 4XZ 0.00000 0.59593 0.00000 0.00000 0.00000
15 4YZ 0.59593 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.13362
17 2S 0.00000 0.00000 0.00000 0.00000 0.32340
18 2PX 0.00000 0.29465 0.00000 0.00000 0.00000
19 2PY 0.29465 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33321
21 3S 0.00000 0.00000 0.00000 0.00000 -0.53544
22 3PX 0.00000 -0.07181 0.00000 0.00000 0.00000
23 3PY -0.07181 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57010
25 4XX 0.00000 0.00000 0.00000 -0.67711 0.68330
26 4YY 0.00000 0.00000 0.00000 0.67711 0.68330
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55105
28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000
29 4XZ 0.00000 -0.59593 0.00000 0.00000 0.00000
30 4YZ -0.59593 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.95012 2.95012 3.24429 3.68102 3.99532
1 1 N 1S 0.00000 0.00000 -0.00001 -0.23808 -0.35349
2 2S 0.00000 0.00000 0.54100 1.30939 0.54425
3 2PX -0.27066 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.27066 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.15137 -0.14165 0.45097
6 3S 0.00000 0.00000 3.13606 0.78791 3.91899
7 3PX -0.47241 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.47241 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.64193 0.06535 -1.21669
10 4XX 0.00000 0.00000 -0.51168 -0.77667 -1.07069
11 4YY 0.00000 0.00000 -0.51168 -0.77667 -1.07069
12 4ZZ 0.00000 0.00000 1.31246 -1.11516 -1.21412
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.12152 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.12152 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00001 -0.23808 0.35349
17 2S 0.00000 0.00000 -0.54100 1.30939 -0.54425
18 2PX 0.27066 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.27066 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.15137 0.14165 0.45097
21 3S 0.00000 0.00000 -3.13606 0.78791 -3.91899
22 3PX 0.47241 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.47241 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.64193 -0.06535 -1.21669
25 4XX 0.00000 0.00000 0.51168 -0.77667 1.07069
26 4YY 0.00000 0.00000 0.51168 -0.77667 1.07069
27 4ZZ 0.00000 0.00000 -1.31246 -1.11516 1.21412
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.12152 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.12152 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08055
2 2S -0.16845 0.47136
3 2PX 0.00000 0.00000 0.37658
4 2PY 0.00000 0.00000 0.00000 0.37658
5 2PZ -0.05004 0.09628 0.00000 0.00000 0.61739
6 3S -0.23941 0.51936 0.00000 0.00000 0.44135
7 3PX 0.00000 0.00000 0.21497 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21497 0.00000
9 3PZ -0.03364 0.07358 0.00000 0.00000 0.23601
10 4XX -0.00492 -0.00554 0.00000 0.00000 0.01214
11 4YY -0.00492 -0.00554 0.00000 0.00000 0.01214
12 4ZZ -0.00527 0.00266 0.00000 0.00000 -0.04883
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.04153 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.04153 0.00000
16 2 N 1S 0.01264 -0.02310 0.00000 0.00000 0.08669
17 2S -0.02310 0.03022 0.00000 0.00000 -0.19862
18 2PX 0.00000 0.00000 0.37658 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.37658 0.00000
20 2PZ -0.08669 0.19862 0.00000 0.00000 -0.41947
21 3S 0.04946 -0.12884 0.00000 0.00000 0.00655
22 3PX 0.00000 0.00000 0.21497 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21497 0.00000
24 3PZ -0.01226 0.03308 0.00000 0.00000 -0.16450
25 4XX 0.00333 -0.00747 0.00000 0.00000 0.01070
26 4YY 0.00333 -0.00747 0.00000 0.00000 0.01070
27 4ZZ -0.01359 0.02583 0.00000 0.00000 -0.03333
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.04153 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.04153 0.00000
6 7 8 9 10
6 3S 0.76701
7 3PX 0.00000 0.12272
8 3PY 0.00000 0.00000 0.12272
9 3PZ 0.20051 0.00000 0.00000 0.09680
10 4XX 0.00180 0.00000 0.00000 0.00380 0.00040
11 4YY 0.00180 0.00000 0.00000 0.00380 0.00040
12 4ZZ -0.02569 0.00000 0.00000 -0.01700 -0.00117
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.02371 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.02371 0.00000 0.00000
16 2 N 1S 0.04946 0.00000 0.00000 0.01226 0.00333
17 2S -0.12884 0.00000 0.00000 -0.03308 -0.00747
18 2PX 0.00000 0.21497 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21497 0.00000 0.00000
20 2PZ -0.00655 0.00000 0.00000 -0.16450 -0.01070
21 3S -0.18823 0.00000 0.00000 0.04339 -0.00132
22 3PX 0.00000 0.12272 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.12272 0.00000 0.00000
24 3PZ -0.04339 0.00000 0.00000 -0.07096 -0.00329
25 4XX -0.00132 0.00000 0.00000 0.00329 0.00036
26 4YY -0.00132 0.00000 0.00000 0.00329 0.00036
27 4ZZ 0.00839 0.00000 0.00000 -0.01140 -0.00106
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.02371 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.02371 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00040
12 4ZZ -0.00117 0.00430
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00458
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00458
16 2 N 1S 0.00333 -0.01359 0.00000 0.00000 0.00000
17 2S -0.00747 0.02583 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.04153 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.04153
20 2PZ -0.01070 0.03333 0.00000 0.00000 0.00000
21 3S -0.00132 0.00839 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.02371 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02371
24 3PZ -0.00329 0.01140 0.00000 0.00000 0.00000
25 4XX 0.00036 -0.00106 0.00000 0.00000 0.00000
26 4YY 0.00036 -0.00106 0.00000 0.00000 0.00000
27 4ZZ -0.00106 0.00309 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00458 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00458
16 17 18 19 20
16 2 N 1S 2.08055
17 2S -0.16845 0.47136
18 2PX 0.00000 0.00000 0.37658
19 2PY 0.00000 0.00000 0.00000 0.37658
20 2PZ 0.05004 -0.09628 0.00000 0.00000 0.61739
21 3S -0.23941 0.51936 0.00000 0.00000 -0.44135
22 3PX 0.00000 0.00000 0.21497 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21497 0.00000
24 3PZ 0.03364 -0.07358 0.00000 0.00000 0.23601
25 4XX -0.00492 -0.00554 0.00000 0.00000 -0.01214
26 4YY -0.00492 -0.00554 0.00000 0.00000 -0.01214
27 4ZZ -0.00527 0.00266 0.00000 0.00000 0.04883
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.04153 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.04153 0.00000
21 22 23 24 25
21 3S 0.76701
22 3PX 0.00000 0.12272
23 3PY 0.00000 0.00000 0.12272
24 3PZ -0.20051 0.00000 0.00000 0.09680
25 4XX 0.00180 0.00000 0.00000 -0.00380 0.00040
26 4YY 0.00180 0.00000 0.00000 -0.00380 0.00040
27 4ZZ -0.02569 0.00000 0.00000 0.01700 -0.00117
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.02371 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.02371 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00040
27 4ZZ -0.00117 0.00430
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00458
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00458
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08055
2 2S -0.03743 0.47136
3 2PX 0.00000 0.00000 0.37658
4 2PY 0.00000 0.00000 0.00000 0.37658
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61739
6 3S -0.04115 0.40276 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11163 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11163 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12256
10 4XX -0.00025 -0.00352 0.00000 0.00000 0.00000
11 4YY -0.00025 -0.00352 0.00000 0.00000 0.00000
12 4ZZ -0.00027 0.00169 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00056 0.00000 0.00000 -0.00446
17 2S -0.00056 0.00686 0.00000 0.00000 0.06065
18 2PX 0.00000 0.00000 0.04911 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04911 0.00000
20 2PZ -0.00446 0.06065 0.00000 0.00000 0.14512
21 3S 0.00355 -0.04985 0.00000 0.00000 -0.00157
22 3PX 0.00000 0.00000 0.05413 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05413 0.00000
24 3PZ -0.00162 0.01876 0.00000 0.00000 0.01847
25 4XX 0.00001 -0.00092 0.00000 0.00000 -0.00169
26 4YY 0.00001 -0.00092 0.00000 0.00000 -0.00169
27 4ZZ -0.00170 0.01231 0.00000 0.00000 0.01462
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01231 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01231 0.00000
6 7 8 9 10
6 3S 0.76701
7 3PX 0.00000 0.12272
8 3PY 0.00000 0.00000 0.12272
9 3PZ 0.00000 0.00000 0.00000 0.09680
10 4XX 0.00121 0.00000 0.00000 0.00000 0.00040
11 4YY 0.00121 0.00000 0.00000 0.00000 0.00013
12 4ZZ -0.01722 0.00000 0.00000 0.00000 -0.00039
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00355 0.00000 0.00000 -0.00162 0.00001
17 2S -0.04985 0.00000 0.00000 0.01876 -0.00092
18 2PX 0.00000 0.05413 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05413 0.00000 0.00000
20 2PZ -0.00157 0.00000 0.00000 0.01847 -0.00169
21 3S -0.11985 0.00000 0.00000 -0.02625 -0.00043
22 3PX 0.00000 0.07813 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.07813 0.00000 0.00000
24 3PZ -0.02625 0.00000 0.00000 -0.00439 -0.00162
25 4XX -0.00043 0.00000 0.00000 -0.00162 0.00007
26 4YY -0.00043 0.00000 0.00000 -0.00162 0.00002
27 4ZZ 0.00380 0.00000 0.00000 0.00477 -0.00028
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00537 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00537 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00040
12 4ZZ -0.00039 0.00430
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00458
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00458
16 2 N 1S 0.00001 -0.00170 0.00000 0.00000 0.00000
17 2S -0.00092 0.01231 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01231 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01231
20 2PZ -0.00169 0.01462 0.00000 0.00000 0.00000
21 3S -0.00043 0.00380 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00537 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00537
24 3PZ -0.00162 0.00477 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00028 0.00000 0.00000 0.00000
26 4YY 0.00007 -0.00028 0.00000 0.00000 0.00000
27 4ZZ -0.00028 0.00146 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00201 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201
16 17 18 19 20
16 2 N 1S 2.08055
17 2S -0.03743 0.47136
18 2PX 0.00000 0.00000 0.37658
19 2PY 0.00000 0.00000 0.00000 0.37658
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61739
21 3S -0.04115 0.40276 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11163 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11163 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12256
25 4XX -0.00025 -0.00352 0.00000 0.00000 0.00000
26 4YY -0.00025 -0.00352 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00169 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.76701
22 3PX 0.00000 0.12272
23 3PY 0.00000 0.00000 0.12272
24 3PZ 0.00000 0.00000 0.00000 0.09680
25 4XX 0.00121 0.00000 0.00000 0.00000 0.00040
26 4YY 0.00121 0.00000 0.00000 0.00000 0.00013
27 4ZZ -0.01722 0.00000 0.00000 0.00000 -0.00039
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00040
27 4ZZ -0.00039 0.00430
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00458
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00458
Gross orbital populations:
1
1 1 N 1S 1.99644
2 2S 0.87766
3 2PX 0.60376
4 2PY 0.60376
5 2PZ 0.96941
6 3S 0.92279
7 3PX 0.37198
8 3PY 0.37198
9 3PZ 0.22586
10 4XX -0.00728
11 4YY -0.00728
12 4ZZ 0.02241
13 4XY 0.00000
14 4XZ 0.02426
15 4YZ 0.02426
16 2 N 1S 1.99644
17 2S 0.87766
18 2PX 0.60376
19 2PY 0.60376
20 2PZ 0.96941
21 3S 0.92279
22 3PX 0.37198
23 3PY 0.37198
24 3PZ 0.22586
25 4XX -0.00728
26 4YY -0.00728
27 4ZZ 0.02241
28 4XY 0.00000
29 4XZ 0.02426
30 4YZ 0.02426
Condensed to atoms (all electrons):
1 2
1 N 6.342872 0.657128
2 N 0.657128 6.342872
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 38.8079
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.2320 YY= -10.2320 ZZ= -11.6872
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4850 YY= 0.4850 ZZ= -0.9701
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.3295 YYYY= -8.3295 ZZZZ= -30.5447 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7765 XXZZ= -6.0765 YYZZ= -6.0765
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.374513115468D+01 E-N=-3.028620977561D+02 KE= 1.084803918354D+02
Symmetry AG KE= 5.321636063774D+01
Symmetry B1G KE= 1.401095380575D-34
Symmetry B2G KE= 1.807298354243D-32
Symmetry B3G KE= 9.807511885449D-33
Symmetry AU KE= 5.333699445993D-34
Symmetry B1U KE= 4.878342564899D+01
Symmetry B2U KE= 3.240302774336D+00
Symmetry B3U KE= 3.240302774336D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.694871 22.068817
2 (SGU)--O -15.691345 22.108224
3 (SGG)--O -1.478050 2.528983
4 (SGU)--O -0.774425 2.283489
5 (SGG)--O -0.630504 2.010381
6 (PIU)--O -0.614192 1.620151
7 (PIU)--O -0.614192 1.620151
8 (PIG)--V 0.173443 1.750211
9 (PIG)--V 0.173443 1.750211
10 (SGU)--V 0.587145 1.400852
11 (SGG)--V 0.772757 1.448177
12 (PIU)--V 0.834930 2.373721
13 (PIU)--V 0.834930 2.373721
14 (SGG)--V 0.838170 2.040509
15 (PIG)--V 1.016131 2.989571
16 (PIG)--V 1.016131 2.989571
17 (SGU)--V 1.077155 3.169966
18 (SGU)--V 1.497909 3.203526
19 (DLTG)--V 1.715982 2.590109
20 (DLTG)--V 1.715982 2.590109
21 (PIU)--V 1.859328 3.051126
22 (PIU)--V 1.859328 3.051126
23 (DLTU)--V 2.263045 3.103336
24 (DLTU)--V 2.263045 3.103336
25 (SGG)--V 2.738298 4.143150
26 (PIG)--V 2.950115 3.978035
27 (PIG)--V 2.950115 3.978035
28 (SGU)--V 3.244289 6.196623
29 (SGG)--V 3.681024 8.428748
30 (SGU)--V 3.995324 9.705266
Total kinetic energy from orbitals= 1.084803918354D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.067826479
2 7 0.000000000 0.000000000 -0.067826479
-------------------------------------------------------------------
Cartesian Forces: Max 0.067826479 RMS 0.039159636
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.067826479 RMS 0.067826479
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 1.85037
ITU= 0
Eigenvalues --- 1.85037
RFO step: Lambda=-2.48288923D-03 EMin= 1.85037111D+00
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02588470 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.12D-18 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06358 0.06783 0.00000 0.03661 0.03661 2.10019
Item Value Threshold Converged?
Maximum Force 0.067826 0.000450 NO
RMS Force 0.067826 0.000300 NO
Maximum Displacement 0.018303 0.001800 NO
RMS Displacement 0.025885 0.001200 NO
Predicted change in Energy=-1.243108D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.555686
2 7 0 0.000000 0.000000 -0.555686
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.555686
2 7 0 0.000000 0.000000 -0.555686
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.4393582 58.4393582
Standard basis: 6-31G(d,p) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.3312510110 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.50D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
(PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU)
(SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU)
Keep R1 ints in memory in symmetry-blocked form, NReq=959871.
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.
SCF Done: E(RHF) = -108.940308713 A.U. after 7 cycles
NFock= 7 Conv=0.24D-08 -V/T= 2.0054
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 805133817
LASXX= 6196 LTotXX= 6196 LenRXX= 13293
LTotAB= 7097 MaxLAS= 41160 LenRXY= 0
NonZer= 19489 LenScr= 785920 LnRSAI= 41160
LnScr1= 785920 LExtra= 187782 Total= 1814075
MaxDsk= 1342177280 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1483867330D-01 E2= -0.4191983313D-01
alpha-beta T2 = 0.8148438911D-01 E2= -0.2302452826D+00
beta-beta T2 = 0.1483867330D-01 E2= -0.4191983313D-01
ANorm= 0.1054116566D+01
E2 = -0.3140849488D+00 EUMP2 = -0.10925439366189D+03
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61602179D-02
E3= 0.67356506D-02 EUMP3= -0.10924765801D+03
E4(DQ)= -0.52026386D-02 UMP4(DQ)= -0.10925286065D+03
E4(SDQ)= -0.97691243D-02 UMP4(SDQ)= -0.10925742714D+03
DE(Corr)= -0.30101629 E(Corr)= -109.24132500
NORM(A)= 0.10505613D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31366067 E(CORR)= -109.25396938 Delta=-1.26D-02
NORM(A)= 0.10564219D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31441105 E(CORR)= -109.25471977 Delta=-7.50D-04
NORM(A)= 0.10575992D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31535368 E(CORR)= -109.25566239 Delta=-9.43D-04
NORM(A)= 0.10579791D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31546557 E(CORR)= -109.25577428 Delta=-1.12D-04
NORM(A)= 0.10579990D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547181 E(CORR)= -109.25578052 Delta=-6.24D-06
NORM(A)= 0.10579968D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547201 E(CORR)= -109.25578072 Delta=-2.06D-07
NORM(A)= 0.10579986D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547191 E(CORR)= -109.25578063 Delta= 9.81D-08
NORM(A)= 0.10579983D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547200 E(CORR)= -109.25578071 Delta=-8.21D-08
NORM(A)= 0.10579983D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547197 E(CORR)= -109.25578068 Delta= 2.86D-08
NORM(A)= 0.10579983D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31547197 E(CORR)= -109.25578068 Delta=-3.28D-10
NORM(A)= 0.10579983D+01
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 6 6 9 9 -0.106334D+00
ABAB 7 7 8 8 -0.106334D+00
Largest amplitude= 1.06D-01
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30611563D+00 E(Z)= -0.10924642435D+03
NORM(A)= 0.10579984D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30611567D+00 E(Z)= -0.10924642439D+03
NORM(A)= 0.10579980D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30611557D+00 E(Z)= -0.10924642428D+03
NORM(A)= 0.10579987D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30611572D+00 E(Z)= -0.10924642444D+03
NORM(A)= 0.10579980D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30611557D+00 E(Z)= -0.10924642429D+03
NORM(A)= 0.10533714D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30493430D+00 E(Z)= -0.10924524301D+03
NORM(A)= 0.10532913D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30494404D+00 E(Z)= -0.10924525275D+03
NORM(A)= 0.10532989D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30494984D+00 E(Z)= -0.10924525855D+03
NORM(A)= 0.10533298D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30495747D+00 E(Z)= -0.10924526618D+03
NORM(A)= 0.10533378D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30496075D+00 E(Z)= -0.10924526946D+03
NORM(A)= 0.10533395D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30496152D+00 E(Z)= -0.10924527024D+03
NORM(A)= 0.10533400D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30496157D+00 E(Z)= -0.10924527029D+03
NORM(A)= 0.10533400D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30496159D+00 E(Z)= -0.10924527031D+03
NORM(A)= 0.10533400D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30496159D+00 E(Z)= -0.10924527030D+03
NORM(A)= 0.10533400D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=942691.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.59D-03 Max=5.38D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.65D-03 Max=1.48D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.94D-04 Max=1.20D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.84D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.55D-06 Max=8.24D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.62D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.32D-09 Max=2.59D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-10 Max=1.43D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-11 Max=1.31D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.006381661
2 7 0.000000000 0.000000000 -0.006381661
-------------------------------------------------------------------
Cartesian Forces: Max 0.006381661 RMS 0.003684454
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006381661 RMS 0.006381661
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.33D-03 DEPred=-1.24D-03 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.0454D-01 1.0982D-01
Trust test= 1.07D+00 RLast= 3.66D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.67852
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 1.67852
RFO step: Lambda= 0.00000000D+00 EMin= 1.67852258D+00
Quartic linear search produced a step of 0.11235.
Iteration 1 RMS(Cart)= 0.00290813 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.26D-19 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.10019 0.00638 0.00411 0.00000 0.00411 2.10430
Item Value Threshold Converged?
Maximum Force 0.006382 0.000450 NO
RMS Force 0.006382 0.000300 NO
Maximum Displacement 0.002056 0.001800 NO
RMS Displacement 0.002908 0.001200 NO
Predicted change in Energy=-1.205033D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.2111500 58.2111500
Standard basis: 6-31G(d,p) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.2856516830 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.56D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
(PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU)
(SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU)
Keep R1 ints in memory in symmetry-blocked form, NReq=959871.
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.
SCF Done: E(RHF) = -108.939832420 A.U. after 6 cycles
NFock= 6 Conv=0.55D-08 -V/T= 2.0055
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 805133817
LASXX= 6196 LTotXX= 6196 LenRXX= 13293
LTotAB= 7097 MaxLAS= 41160 LenRXY= 0
NonZer= 19489 LenScr= 785920 LnRSAI= 41160
LnScr1= 785920 LExtra= 187782 Total= 1814075
MaxDsk= 1342177280 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1491568158D-01 E2= -0.4202218051D-01
alpha-beta T2 = 0.8185831961D-01 E2= -0.2307087051D+00
beta-beta T2 = 0.1491568158D-01 E2= -0.4202218051D-01
ANorm= 0.1054366958D+01
E2 = -0.3147530662D+00 EUMP2 = -0.10925458548647D+03
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61833263D-02
E3= 0.70142583D-02 EUMP3= -0.10924757123D+03
E4(DQ)= -0.52900546D-02 UMP4(DQ)= -0.10925286128D+03
E4(SDQ)= -0.99071728D-02 UMP4(SDQ)= -0.10925747840D+03
DE(Corr)= -0.30137983 E(Corr)= -109.24121225
NORM(A)= 0.10507046D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31414878 E(CORR)= -109.25398120 Delta=-1.28D-02
NORM(A)= 0.10566142D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31488821 E(CORR)= -109.25472063 Delta=-7.39D-04
NORM(A)= 0.10578062D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31584121 E(CORR)= -109.25567363 Delta=-9.53D-04
NORM(A)= 0.10581930D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31595481 E(CORR)= -109.25578723 Delta=-1.14D-04
NORM(A)= 0.10582134D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596117 E(CORR)= -109.25579359 Delta=-6.36D-06
NORM(A)= 0.10582111D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596139 E(CORR)= -109.25579381 Delta=-2.17D-07
NORM(A)= 0.10582130D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596128 E(CORR)= -109.25579370 Delta= 1.05D-07
NORM(A)= 0.10582126D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596137 E(CORR)= -109.25579379 Delta=-8.53D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596134 E(CORR)= -109.25579376 Delta= 2.93D-08
NORM(A)= 0.10582126D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596134 E(CORR)= -109.25579376 Delta=-4.47D-10
NORM(A)= 0.10582126D+01
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 6 6 9 9 -0.106800D+00
ABAB 7 7 8 8 -0.106800D+00
Largest amplitude= 1.07D-01
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655310D+00 E(Z)= -0.10924638552D+03
NORM(A)= 0.10582128D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655315D+00 E(Z)= -0.10924638557D+03
NORM(A)= 0.10582123D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655303D+00 E(Z)= -0.10924638545D+03
NORM(A)= 0.10582046D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655120D+00 E(Z)= -0.10924638362D+03
NORM(A)= 0.10582358D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655852D+00 E(Z)= -0.10924639094D+03
NORM(A)= 0.10535160D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539208D+00 E(Z)= -0.10924522450D+03
NORM(A)= 0.10535181D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539224D+00 E(Z)= -0.10924522466D+03
NORM(A)= 0.10535182D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539235D+00 E(Z)= -0.10924522477D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539236D+00 E(Z)= -0.10924522478D+03
NORM(A)= 0.10535183D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=942691.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.63D-03 Max=5.41D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.20D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=8.23D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.65D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.34D-09 Max=2.61D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-10 Max=1.48D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-11 Max=1.34D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000004428
2 7 0.000000000 0.000000000 0.000004428
-------------------------------------------------------------------
Cartesian Forces: Max 0.000004428 RMS 0.000002557
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000004428 RMS 0.000004428
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -1.31D-05 DEPred=-1.21D-05 R= 1.09D+00
TightC=F SS= 1.41D+00 RLast= 4.11D-03 DXNew= 5.0454D-01 1.2338D-02
Trust test= 1.09D+00 RLast= 4.11D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.55277
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.55277
RFO step: Lambda= 0.00000000D+00 EMin= 1.55276917D+00
Quartic linear search produced a step of -0.00070.
Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.80D-23 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000001 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
Predicted change in Energy=-6.314469D-12
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1135 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.2111500 58.2111500
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
Alpha occ. eigenvalues -- -0.60511 -0.60511
Alpha virt. eigenvalues -- 0.16212 0.16212 0.57980 0.77850 0.83766
Alpha virt. eigenvalues -- 0.84081 0.84081 1.01126 1.01126 1.05095
Alpha virt. eigenvalues -- 1.47055 1.72269 1.72269 1.83771 1.83771
Alpha virt. eigenvalues -- 2.24851 2.24851 2.72087 2.92679 2.92679
Alpha virt. eigenvalues -- 3.19407 3.67604 3.97569
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
1 1 N 1S 0.70344 0.70397 -0.15810 -0.14695 -0.05551
2 2S 0.01680 0.01706 0.33772 0.33513 0.10723
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00139 -0.00221 -0.21638 0.21834 0.45904
6 3S 0.00026 -0.00114 0.18880 0.48645 0.32927
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00044 -0.03526 0.07819 0.20454
10 4XX -0.00262 -0.00255 -0.01124 0.00140 0.00640
11 4YY -0.00262 -0.00255 -0.01124 0.00140 0.00640
12 4ZZ -0.00209 -0.00070 0.03047 -0.01765 -0.03013
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70344 -0.70397 -0.15810 0.14695 -0.05551
17 2S 0.01680 -0.01706 0.33772 -0.33513 0.10723
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00139 -0.00221 0.21638 0.21834 -0.45904
21 3S 0.00026 0.00114 0.18880 -0.48645 0.32927
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00044 0.03526 0.07819 -0.20454
25 4XX -0.00262 0.00255 -0.01124 -0.00140 0.00640
26 4YY -0.00262 0.00255 -0.01124 -0.00140 0.00640
27 4ZZ -0.00209 0.00070 0.03047 0.01765 -0.03013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.60511 -0.60511 0.16212 0.16212 0.57980
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09395
2 2S 0.00000 0.00000 0.00000 0.00000 0.20526
3 2PX 0.00000 0.43230 0.43563 0.00000 0.00000
4 2PY 0.43230 0.00000 0.00000 0.43563 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07527
6 3S 0.00000 0.00000 0.00000 0.00000 3.94318
7 3PX 0.00000 0.25250 0.66632 0.00000 0.00000
8 3PY 0.25250 0.00000 0.00000 0.66632 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67014
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00159
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00159
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.08102
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.04729 0.01350 0.00000 0.00000
15 4YZ -0.04729 0.00000 0.00000 0.01350 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09395
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20526
18 2PX 0.00000 0.43230 -0.43563 0.00000 0.00000
19 2PY 0.43230 0.00000 0.00000 -0.43563 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07527
21 3S 0.00000 0.00000 0.00000 0.00000 -3.94318
22 3PX 0.00000 0.25250 -0.66632 0.00000 0.00000
23 3PY 0.25250 0.00000 0.00000 -0.66632 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67014
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00159
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00159
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08102
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.04729 0.01350 0.00000 0.00000
30 4YZ 0.04729 0.00000 0.00000 0.01350 0.00000
11 12 13 14 15
(SGG)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V
Eigenvalues -- 0.77850 0.83766 0.84081 0.84081 1.01126
1 1 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
2 2S 0.57084 -0.62913 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.63859 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.63859 -0.72605
5 2PZ -0.30314 -0.43203 0.00000 0.00000 0.00000
6 3S -0.49665 0.98680 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.62024 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.62024 1.16059
9 3PZ 0.80990 0.52371 0.00000 0.00000 0.00000
10 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
11 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
12 4ZZ 0.18623 -0.15387 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.10066 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.10066 -0.06631
16 2 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
17 2S 0.57084 -0.62913 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.63859 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.63859 0.72605
20 2PZ 0.30314 0.43203 0.00000 0.00000 0.00000
21 3S -0.49665 0.98680 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 -0.62024 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 -0.62024 -1.16059
24 3PZ -0.80990 -0.52371 0.00000 0.00000 0.00000
25 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
26 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
27 4ZZ 0.18623 -0.15387 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.10066 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.10066 -0.06631
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.01126 1.05095 1.47055 1.72269 1.72269
1 1 N 1S 0.00000 -0.07887 -0.01828 0.00000 0.00000
2 2S 0.00000 -0.36422 -1.22653 0.00000 0.00000
3 2PX -0.72605 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
6 3S 0.00000 2.10212 6.57609 0.00000 0.00000
7 3PX 1.16059 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.40593 -3.01705 0.00000 0.00000
10 4XX 0.00000 -0.03993 -0.25900 0.00000 0.56611
11 4YY 0.00000 -0.03993 -0.25900 0.00000 -0.56611
12 4ZZ 0.00000 -0.35804 0.06022 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65369 0.00000
14 4XZ -0.06631 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.07887 0.01828 0.00000 0.00000
17 2S 0.00000 0.36422 1.22653 0.00000 0.00000
18 2PX 0.72605 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
21 3S 0.00000 -2.10212 -6.57609 0.00000 0.00000
22 3PX -1.16059 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.40593 -3.01705 0.00000 0.00000
25 4XX 0.00000 0.03993 0.25900 0.00000 0.56611
26 4YY 0.00000 0.03993 0.25900 0.00000 -0.56611
27 4ZZ 0.00000 0.35804 -0.06022 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65369 0.00000
29 4XZ -0.06631 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.83771 1.83771 2.24851 2.24851 2.72087
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
2 2S 0.00000 0.00000 0.00000 0.00000 0.32367
3 2PX 0.00000 0.28427 0.00000 0.00000 0.00000
4 2PY 0.28427 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34341
6 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
7 3PX 0.00000 -0.06640 0.00000 0.00000 0.00000
8 3PY -0.06640 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.55196
10 4XX 0.00000 0.00000 0.00000 0.67222 0.66727
11 4YY 0.00000 0.00000 0.00000 -0.67222 0.66727
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55102
13 4XY 0.00000 0.00000 0.77621 0.00000 0.00000
14 4XZ 0.00000 0.59581 0.00000 0.00000 0.00000
15 4YZ 0.59581 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
17 2S 0.00000 0.00000 0.00000 0.00000 0.32367
18 2PX 0.00000 0.28427 0.00000 0.00000 0.00000
19 2PY 0.28427 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34341
21 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
22 3PX 0.00000 -0.06640 0.00000 0.00000 0.00000
23 3PY -0.06640 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.55196
25 4XX 0.00000 0.00000 0.00000 -0.67222 0.66727
26 4YY 0.00000 0.00000 0.00000 0.67222 0.66727
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55102
28 4XY 0.00000 0.00000 -0.77621 0.00000 0.00000
29 4XZ 0.00000 -0.59581 0.00000 0.00000 0.00000
30 4YZ -0.59581 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.92679 2.92679 3.19407 3.67604 3.97569
1 1 N 1S 0.00000 0.00000 -0.00714 -0.24551 -0.34792
2 2S 0.00000 0.00000 0.43839 1.28253 0.58082
3 2PX -0.23894 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.23894 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08966 -0.13931 0.42982
6 3S 0.00000 0.00000 3.08744 0.80100 3.74816
7 3PX -0.45928 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.45928 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.64806 0.05131 -1.16230
10 4XX 0.00000 0.00000 -0.50574 -0.79351 -1.06885
11 4YY 0.00000 0.00000 -0.50574 -0.79351 -1.06885
12 4ZZ 0.00000 0.00000 1.32073 -1.08293 -1.20955
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.09822 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.09822 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00714 -0.24551 0.34792
17 2S 0.00000 0.00000 -0.43839 1.28253 -0.58082
18 2PX 0.23894 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.23894 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08966 0.13931 0.42982
21 3S 0.00000 0.00000 -3.08744 0.80100 -3.74816
22 3PX 0.45928 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.45928 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.64806 -0.05131 -1.16230
25 4XX 0.00000 0.00000 0.50574 -0.79351 1.06885
26 4YY 0.00000 0.00000 0.50574 -0.79351 1.06885
27 4ZZ 0.00000 0.00000 -1.32073 -1.08293 1.20955
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.09822 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.09822 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08013
2 2S -0.16953 0.47688
3 2PX 0.00000 0.00000 0.37376
4 2PY 0.00000 0.00000 0.00000 0.37376
5 2PZ -0.05178 0.09852 0.00000 0.00000 0.61043
6 3S -0.24046 0.52416 0.00000 0.00000 0.43302
7 3PX 0.00000 0.00000 0.21831 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21831 0.00000
9 3PZ -0.03330 0.07249 0.00000 0.00000 0.23718
10 4XX -0.00485 -0.00545 0.00000 0.00000 0.01137
11 4YY -0.00485 -0.00545 0.00000 0.00000 0.01137
12 4ZZ -0.00502 0.00220 0.00000 0.00000 -0.04854
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.04088 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.04088 0.00000
16 2 N 1S 0.01147 -0.02059 0.00000 0.00000 0.08278
17 2S -0.02059 0.02647 0.00000 0.00000 -0.19402
18 2PX 0.00000 0.00000 0.37376 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.37376 0.00000
20 2PZ -0.08278 0.19402 0.00000 0.00000 -0.41972
21 3S 0.04869 -0.12786 0.00000 0.00000 0.00816
22 3PX 0.00000 0.00000 0.21831 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21831 0.00000
24 3PZ -0.01143 0.03235 0.00000 0.00000 -0.16890
25 4XX 0.00315 -0.00716 0.00000 0.00000 0.01013
26 4YY 0.00315 -0.00716 0.00000 0.00000 0.01013
27 4ZZ -0.01344 0.02590 0.00000 0.00000 -0.03314
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.04088 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.04088 0.00000
6 7 8 9 10
6 3S 0.76141
7 3PX 0.00000 0.12752
8 3PY 0.00000 0.00000 0.12752
9 3PZ 0.19745 0.00000 0.00000 0.09839
10 4XX 0.00134 0.00000 0.00000 0.00363 0.00037
11 4YY 0.00134 0.00000 0.00000 0.00363 0.00037
12 4ZZ -0.02550 0.00000 0.00000 -0.01724 -0.00111
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.02388 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.02388 0.00000 0.00000
16 2 N 1S 0.04869 0.00000 0.00000 0.01143 0.00315
17 2S -0.12786 0.00000 0.00000 -0.03235 -0.00716
18 2PX 0.00000 0.21831 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21831 0.00000 0.00000
20 2PZ -0.00816 0.00000 0.00000 -0.16890 -0.01013
21 3S -0.18515 0.00000 0.00000 0.04532 -0.00140
22 3PX 0.00000 0.12752 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.12752 0.00000 0.00000
24 3PZ -0.04532 0.00000 0.00000 -0.07393 -0.00319
25 4XX -0.00140 0.00000 0.00000 0.00319 0.00033
26 4YY -0.00140 0.00000 0.00000 0.00319 0.00033
27 4ZZ 0.00883 0.00000 0.00000 -0.01171 -0.00101
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.02388 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.02388 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00037
12 4ZZ -0.00111 0.00430
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00447
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00447
16 2 N 1S 0.00315 -0.01344 0.00000 0.00000 0.00000
17 2S -0.00716 0.02590 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.04088 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.04088
20 2PZ -0.01013 0.03314 0.00000 0.00000 0.00000
21 3S -0.00140 0.00883 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.02388 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02388
24 3PZ -0.00319 0.01171 0.00000 0.00000 0.00000
25 4XX 0.00033 -0.00101 0.00000 0.00000 0.00000
26 4YY 0.00033 -0.00101 0.00000 0.00000 0.00000
27 4ZZ -0.00101 0.00306 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00447 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00447
16 17 18 19 20
16 2 N 1S 2.08013
17 2S -0.16953 0.47688
18 2PX 0.00000 0.00000 0.37376
19 2PY 0.00000 0.00000 0.00000 0.37376
20 2PZ 0.05178 -0.09852 0.00000 0.00000 0.61043
21 3S -0.24046 0.52416 0.00000 0.00000 -0.43302
22 3PX 0.00000 0.00000 0.21831 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21831 0.00000
24 3PZ 0.03330 -0.07249 0.00000 0.00000 0.23718
25 4XX -0.00485 -0.00545 0.00000 0.00000 -0.01137
26 4YY -0.00485 -0.00545 0.00000 0.00000 -0.01137
27 4ZZ -0.00502 0.00220 0.00000 0.00000 0.04854
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.04088 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.04088 0.00000
21 22 23 24 25
21 3S 0.76141
22 3PX 0.00000 0.12752
23 3PY 0.00000 0.00000 0.12752
24 3PZ -0.19745 0.00000 0.00000 0.09839
25 4XX 0.00134 0.00000 0.00000 -0.00363 0.00037
26 4YY 0.00134 0.00000 0.00000 -0.00363 0.00037
27 4ZZ -0.02550 0.00000 0.00000 0.01724 -0.00111
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.02388 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.02388 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00037
27 4ZZ -0.00111 0.00430
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00447
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00447
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08013
2 2S -0.03767 0.47688
3 2PX 0.00000 0.00000 0.37376
4 2PY 0.00000 0.00000 0.00000 0.37376
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61043
6 3S -0.04133 0.40649 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11337 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11337 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12317
10 4XX -0.00024 -0.00347 0.00000 0.00000 0.00000
11 4YY -0.00024 -0.00347 0.00000 0.00000 0.00000
12 4ZZ -0.00025 0.00140 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00045 0.00000 0.00000 -0.00386
17 2S -0.00045 0.00565 0.00000 0.00000 0.05656
18 2PX 0.00000 0.00000 0.04532 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04532 0.00000
20 2PZ -0.00386 0.05656 0.00000 0.00000 0.14173
21 3S 0.00337 -0.04812 0.00000 0.00000 -0.00193
22 3PX 0.00000 0.00000 0.05341 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05341 0.00000
24 3PZ -0.00148 0.01820 0.00000 0.00000 0.02080
25 4XX 0.00001 -0.00083 0.00000 0.00000 -0.00152
26 4YY 0.00001 -0.00083 0.00000 0.00000 -0.00152
27 4ZZ -0.00155 0.01195 0.00000 0.00000 0.01453
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01149 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01149 0.00000
6 7 8 9 10
6 3S 0.76141
7 3PX 0.00000 0.12752
8 3PY 0.00000 0.00000 0.12752
9 3PZ 0.00000 0.00000 0.00000 0.09839
10 4XX 0.00090 0.00000 0.00000 0.00000 0.00037
11 4YY 0.00090 0.00000 0.00000 0.00000 0.00012
12 4ZZ -0.01709 0.00000 0.00000 0.00000 -0.00037
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00337 0.00000 0.00000 -0.00148 0.00001
17 2S -0.04812 0.00000 0.00000 0.01820 -0.00083
18 2PX 0.00000 0.05341 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05341 0.00000 0.00000
20 2PZ -0.00193 0.00000 0.00000 0.02080 -0.00152
21 3S -0.11578 0.00000 0.00000 -0.02746 -0.00045
22 3PX 0.00000 0.07974 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.07974 0.00000 0.00000
24 3PZ -0.02746 0.00000 0.00000 -0.00283 -0.00156
25 4XX -0.00045 0.00000 0.00000 -0.00156 0.00006
26 4YY -0.00045 0.00000 0.00000 -0.00156 0.00002
27 4ZZ 0.00393 0.00000 0.00000 0.00494 -0.00026
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00536 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00536 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00037
12 4ZZ -0.00037 0.00430
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00447
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00447
16 2 N 1S 0.00001 -0.00155 0.00000 0.00000 0.00000
17 2S -0.00083 0.01195 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01149 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01149
20 2PZ -0.00152 0.01453 0.00000 0.00000 0.00000
21 3S -0.00045 0.00393 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00536 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00536
24 3PZ -0.00156 0.00494 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00026 0.00000 0.00000 0.00000
26 4YY 0.00006 -0.00026 0.00000 0.00000 0.00000
27 4ZZ -0.00026 0.00147 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193
16 17 18 19 20
16 2 N 1S 2.08013
17 2S -0.03767 0.47688
18 2PX 0.00000 0.00000 0.37376
19 2PY 0.00000 0.00000 0.00000 0.37376
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61043
21 3S -0.04133 0.40649 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11337 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11337 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12317
25 4XX -0.00024 -0.00347 0.00000 0.00000 0.00000
26 4YY -0.00024 -0.00347 0.00000 0.00000 0.00000
27 4ZZ -0.00025 0.00140 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.76141
22 3PX 0.00000 0.12752
23 3PY 0.00000 0.00000 0.12752
24 3PZ 0.00000 0.00000 0.00000 0.09839
25 4XX 0.00090 0.00000 0.00000 0.00000 0.00037
26 4YY 0.00090 0.00000 0.00000 0.00000 0.00012
27 4ZZ -0.01709 0.00000 0.00000 0.00000 -0.00037
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00037
27 4ZZ -0.00037 0.00430
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00447
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00447
Gross orbital populations:
1
1 1 N 1S 1.99643
2 2S 0.88229
3 2PX 0.59735
4 2PY 0.59735
5 2PZ 0.95838
6 3S 0.92439
7 3PX 0.37939
8 3PY 0.37939
9 3PZ 0.23061
10 4XX -0.00723
11 4YY -0.00723
12 4ZZ 0.02236
13 4XY 0.00000
14 4XZ 0.02326
15 4YZ 0.02326
16 2 N 1S 1.99643
17 2S 0.88229
18 2PX 0.59735
19 2PY 0.59735
20 2PZ 0.95838
21 3S 0.92439
22 3PX 0.37939
23 3PY 0.37939
24 3PZ 0.23061
25 4XX -0.00723
26 4YY -0.00723
27 4ZZ 0.02236
28 4XY 0.00000
29 4XZ 0.02326
30 4YZ 0.02326
Condensed to atoms (all electrons):
1 2
1 N 6.354157 0.645843
2 N 0.645843 6.354157
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.5336
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.3087 YY= -10.3087 ZZ= -11.7108
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4674 YY= 0.4674 ZZ= -0.9347
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.4515 YYYY= -8.4515 ZZZZ= -31.3978 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.8172 XXZZ= -6.2334 YYZZ= -6.2334
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.328565168301D+01 E-N=-3.018270351688D+02 KE= 1.083409390699D+02
Symmetry AG KE= 5.311583306760D+01
Symmetry B1G KE= 1.319430265688D-34
Symmetry B2G KE= 3.482004314523D-32
Symmetry B3G KE= 1.803548096122D-32
Symmetry AU KE= 4.974759111128D-34
Symmetry B1U KE= 4.879956417072D+01
Symmetry B2U KE= 3.212770915770D+00
Symmetry B3U KE= 3.212770915770D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.701543 22.073662
2 (SGU)--O -15.698427 22.107999
3 (SGG)--O -1.462148 2.473040
4 (SGU)--O -0.781401 2.291783
5 (SGG)--O -0.628692 2.011214
6 (PIU)--O -0.605113 1.606385
7 (PIU)--O -0.605113 1.606385
8 (PIG)--V 0.162122 1.761821
9 (PIG)--V 0.162122 1.761821
10 (SGU)--V 0.579799 1.444254
11 (SGG)--V 0.778505 1.455235
12 (SGG)--V 0.837664 2.056732
13 (PIU)--V 0.840807 2.405228
14 (PIU)--V 0.840807 2.405228
15 (PIG)--V 1.011263 2.970485
16 (PIG)--V 1.011263 2.970485
17 (SGU)--V 1.050949 3.246989
18 (SGU)--V 1.470548 3.067996
19 (DLTG)--V 1.722694 2.593986
20 (DLTG)--V 1.722694 2.593986
21 (PIU)--V 1.837714 3.014725
22 (PIU)--V 1.837714 3.014725
23 (DLTU)--V 2.248512 3.090480
24 (DLTU)--V 2.248512 3.090480
25 (SGG)--V 2.720871 4.082976
26 (PIG)--V 2.926785 3.933275
27 (PIG)--V 2.926785 3.933275
28 (SGU)--V 3.194069 5.979114
29 (SGG)--V 3.676044 8.534064
30 (SGU)--V 3.975687 9.624903
Total kinetic energy from orbitals= 1.083409390699D+02
1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|FOpt|RCCSD-FC|6-31G(d,p)|N2|MYS1
8|11-Feb-2019|0||# opt freq ccsd/6-31g(d,p) geom=connectivity integral
=grid=ultrafine pop=full||MYS n2 opt||0,1|N,0.,0.,0.556773836|N,0.,0.,
-0.556773836||Version=EM64W-G09RevD.01|State=1-SGG|HF=-108.9398324|MP2
=-109.2545855|MP3=-109.2475712|MP4D=-109.2590446|MP4DQ=-109.2528613|MP
4SDQ=-109.2574784|CCSD=-109.2557938|RMSD=5.464e-009|RMSF=2.557e-006|Di
pole=0.,0.,0.|PG=D*H [C*(N1.N1)]||@
"MATHEMATICS IS THE ART OF GIVING THE SAME NAME
TO DIFFERENT THINGS."
- H. POINCARE
Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds.
File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Feb 11 10:11:52 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD(FC)/6-31G(d,p) F
req
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=11,40=1/1,6,3;
2/12=2,40=1/2;
3/5=1,6=6,7=101,11=1,14=-4,16=1,25=1,30=1,70=2,71=1,75=-5,116=1/1,2,3;
4/5=101,69=2/1;
5/5=2,98=1/2;
8/6=4,9=120000,10=2/1,4;
9/5=7,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
6/7=3,22=-1/1;
7/12=7/1,2,3,16;
1/38=10/6(3);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=10/3;
99//99;
3/5=1,6=6,7=101,11=1,14=-2,16=1,25=1,30=1,70=5,71=1,75=-5,116=1/1,2,3;
4/5=5,16=3,69=2/1;
5/5=2,38=5,98=1/2;
8/6=4,9=120000,10=2/1,4;
9/5=7,15=1/13;
11/28=-8,29=200,42=3/11;
10/5=6/2;
6/7=3,22=-1/1;
7/7=1,12=7/1,2,3,16;
1/38=10/6(-9);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=10/3;
99//99;
Structure from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
----------
MYS n2 opt
----------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.,0.,0.556773836
N,0,0.,0.,-0.556773836
Recover connectivity data from disk.
Numerical evaluation of force-constants.
Nuclear step= 0.001000 Angstroms, electric field step= 0.000333 atomic units, NStep=1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1135 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.556774
2 7 0 0.000000 0.000000 -0.556774
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.2111500 58.2111500
Standard basis: 6-31G(d,p) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.2856516830 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.56D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
Keep R1 ints in memory in symmetry-blocked form, NReq=959871.
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.
SCF Done: E(RHF) = -108.939832420 A.U. after 1 cycles
NFock= 1 Conv=0.24D-09 -V/T= 2.0055
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 805133817
LASXX= 6196 LTotXX= 6196 LenRXX= 13293
LTotAB= 7097 MaxLAS= 41160 LenRXY= 0
NonZer= 19489 LenScr= 785920 LnRSAI= 41160
LnScr1= 785920 LExtra= 186482 Total= 1812775
MaxDsk= 1342177280 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1491568158D-01 E2= -0.4202218051D-01
alpha-beta T2 = 0.8185831963D-01 E2= -0.2307087052D+00
beta-beta T2 = 0.1491568158D-01 E2= -0.4202218051D-01
ANorm= 0.1054366958D+01
E2 = -0.3147530662D+00 EUMP2 = -0.10925458548649D+03
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=932227.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61833263D-02
E3= 0.70142583D-02 EUMP3= -0.10924757123D+03
E4(DQ)= -0.52900546D-02 UMP4(DQ)= -0.10925286128D+03
E4(SDQ)= -0.99071728D-02 UMP4(SDQ)= -0.10925747840D+03
DE(Corr)= -0.30137983 E(Corr)= -109.24121225
NORM(A)= 0.10507046D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31414878 E(CORR)= -109.25398120 Delta=-1.28D-02
NORM(A)= 0.10566142D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31488821 E(CORR)= -109.25472063 Delta=-7.39D-04
NORM(A)= 0.10578062D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31584121 E(CORR)= -109.25567363 Delta=-9.53D-04
NORM(A)= 0.10581930D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31595481 E(CORR)= -109.25578723 Delta=-1.14D-04
NORM(A)= 0.10582134D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596117 E(CORR)= -109.25579359 Delta=-6.36D-06
NORM(A)= 0.10582111D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596139 E(CORR)= -109.25579381 Delta=-2.17D-07
NORM(A)= 0.10582130D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596128 E(CORR)= -109.25579370 Delta= 1.05D-07
NORM(A)= 0.10582126D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596137 E(CORR)= -109.25579379 Delta=-8.53D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596134 E(CORR)= -109.25579376 Delta= 2.93D-08
NORM(A)= 0.10582126D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596134 E(CORR)= -109.25579376 Delta=-4.24D-10
NORM(A)= 0.10582126D+01
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 9 9 -0.106800D+00
ABAB 6 6 8 8 -0.106800D+00
Largest amplitude= 1.07D-01
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655310D+00 E(Z)= -0.10924638552D+03
NORM(A)= 0.10582128D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655314D+00 E(Z)= -0.10924638556D+03
NORM(A)= 0.10582120D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655296D+00 E(Z)= -0.10924638538D+03
NORM(A)= 0.10582188D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655455D+00 E(Z)= -0.10924638697D+03
NORM(A)= 0.10582101D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655250D+00 E(Z)= -0.10924638492D+03
NORM(A)= 0.10535122D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539261D+00 E(Z)= -0.10924522503D+03
NORM(A)= 0.10535168D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539171D+00 E(Z)= -0.10924522413D+03
NORM(A)= 0.10535181D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539234D+00 E(Z)= -0.10924522476D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539235D+00 E(Z)= -0.10924522477D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539236D+00 E(Z)= -0.10924522478D+03
NORM(A)= 0.10535183D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=942691.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.63D-03 Max=5.41D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.20D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=8.23D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.65D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.34D-09 Max=2.61D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-10 Max=1.48D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-11 Max=1.34D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the QCI/CC density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
Alpha occ. eigenvalues -- -0.60511 -0.60511
Alpha virt. eigenvalues -- 0.16212 0.16212 0.57980 0.77850 0.83766
Alpha virt. eigenvalues -- 0.84081 0.84081 1.01126 1.01126 1.05095
Alpha virt. eigenvalues -- 1.47055 1.72269 1.72269 1.83771 1.83771
Alpha virt. eigenvalues -- 2.24851 2.24851 2.72087 2.92679 2.92679
Alpha virt. eigenvalues -- 3.19407 3.67604 3.97569
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
1 1 N 1S 0.70344 0.70397 -0.15810 -0.14695 -0.05551
2 2S 0.01680 0.01706 0.33772 0.33513 0.10723
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00139 -0.00221 -0.21638 0.21834 0.45904
6 3S 0.00026 -0.00114 0.18880 0.48645 0.32927
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00044 -0.03526 0.07819 0.20454
10 4XX -0.00262 -0.00255 -0.01124 0.00140 0.00640
11 4YY -0.00262 -0.00255 -0.01124 0.00140 0.00640
12 4ZZ -0.00209 -0.00070 0.03047 -0.01765 -0.03013
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70344 -0.70397 -0.15810 0.14695 -0.05551
17 2S 0.01680 -0.01706 0.33772 -0.33513 0.10723
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00139 -0.00221 0.21638 0.21834 -0.45904
21 3S 0.00026 0.00114 0.18880 -0.48645 0.32927
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00044 0.03526 0.07819 -0.20454
25 4XX -0.00262 0.00255 -0.01124 -0.00140 0.00640
26 4YY -0.00262 0.00255 -0.01124 -0.00140 0.00640
27 4ZZ -0.00209 0.00070 0.03047 0.01765 -0.03013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.60511 -0.60511 0.16212 0.16212 0.57980
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09395
2 2S 0.00000 0.00000 0.00000 0.00000 0.20526
3 2PX 0.43230 0.00000 0.43563 0.00000 0.00000
4 2PY 0.00000 0.43230 0.00000 0.43563 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07527
6 3S 0.00000 0.00000 0.00000 0.00000 3.94318
7 3PX 0.25250 0.00000 0.66632 0.00000 0.00000
8 3PY 0.00000 0.25250 0.00000 0.66632 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67014
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00159
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00159
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.08102
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.04729 0.00000 0.01350 0.00000 0.00000
15 4YZ 0.00000 -0.04729 0.00000 0.01350 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09395
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20526
18 2PX 0.43230 0.00000 -0.43563 0.00000 0.00000
19 2PY 0.00000 0.43230 0.00000 -0.43563 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07527
21 3S 0.00000 0.00000 0.00000 0.00000 -3.94318
22 3PX 0.25250 0.00000 -0.66632 0.00000 0.00000
23 3PY 0.00000 0.25250 0.00000 -0.66632 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67014
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00159
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00159
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08102
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.04729 0.00000 0.01350 0.00000 0.00000
30 4YZ 0.00000 0.04729 0.00000 0.01350 0.00000
11 12 13 14 15
(SGG)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V
Eigenvalues -- 0.77850 0.83766 0.84081 0.84081 1.01126
1 1 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
2 2S 0.57084 -0.62913 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.63859 0.00000 -0.72605
4 2PY 0.00000 0.00000 0.00000 0.63859 0.00000
5 2PZ -0.30314 -0.43203 0.00000 0.00000 0.00000
6 3S -0.49665 0.98680 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.62024 0.00000 1.16059
8 3PY 0.00000 0.00000 0.00000 -0.62024 0.00000
9 3PZ 0.80990 0.52371 0.00000 0.00000 0.00000
10 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
11 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
12 4ZZ 0.18623 -0.15387 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.10066 0.00000 -0.06631
15 4YZ 0.00000 0.00000 0.00000 -0.10066 0.00000
16 2 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
17 2S 0.57084 -0.62913 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.63859 0.00000 0.72605
19 2PY 0.00000 0.00000 0.00000 0.63859 0.00000
20 2PZ 0.30314 0.43203 0.00000 0.00000 0.00000
21 3S -0.49665 0.98680 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 -0.62024 0.00000 -1.16059
23 3PY 0.00000 0.00000 0.00000 -0.62024 0.00000
24 3PZ -0.80990 -0.52371 0.00000 0.00000 0.00000
25 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
26 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
27 4ZZ 0.18623 -0.15387 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.10066 0.00000 -0.06631
30 4YZ 0.00000 0.00000 0.00000 0.10066 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.01126 1.05095 1.47055 1.72269 1.72269
1 1 N 1S 0.00000 -0.07887 -0.01828 0.00000 0.00000
2 2S 0.00000 -0.36422 -1.22653 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.72605 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
6 3S 0.00000 2.10212 6.57609 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.16059 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.40593 -3.01705 0.00000 0.00000
10 4XX 0.00000 -0.03993 -0.25900 0.00000 0.56611
11 4YY 0.00000 -0.03993 -0.25900 0.00000 -0.56611
12 4ZZ 0.00000 -0.35804 0.06022 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65369 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.06631 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.07887 0.01828 0.00000 0.00000
17 2S 0.00000 0.36422 1.22653 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.72605 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
21 3S 0.00000 -2.10212 -6.57609 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.16059 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.40593 -3.01705 0.00000 0.00000
25 4XX 0.00000 0.03993 0.25900 0.00000 0.56611
26 4YY 0.00000 0.03993 0.25900 0.00000 -0.56611
27 4ZZ 0.00000 0.35804 -0.06022 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65369 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.06631 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.83771 1.83771 2.24851 2.24851 2.72087
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
2 2S 0.00000 0.00000 0.00000 0.00000 0.32367
3 2PX 0.28427 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.28427 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34341
6 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
7 3PX -0.06640 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.06640 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.55196
10 4XX 0.00000 0.00000 0.67222 0.00000 0.66727
11 4YY 0.00000 0.00000 -0.67222 0.00000 0.66727
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55102
13 4XY 0.00000 0.00000 0.00000 0.77621 0.00000
14 4XZ 0.59581 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.59581 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
17 2S 0.00000 0.00000 0.00000 0.00000 0.32367
18 2PX 0.28427 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.28427 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34341
21 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
22 3PX -0.06640 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.06640 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.55196
25 4XX 0.00000 0.00000 -0.67222 0.00000 0.66727
26 4YY 0.00000 0.00000 0.67222 0.00000 0.66727
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55102
28 4XY 0.00000 0.00000 0.00000 -0.77621 0.00000
29 4XZ -0.59581 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.59581 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.92679 2.92679 3.19407 3.67604 3.97569
1 1 N 1S 0.00000 0.00000 -0.00714 -0.24551 -0.34792
2 2S 0.00000 0.00000 0.43839 1.28253 0.58082
3 2PX -0.23894 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.23894 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08966 -0.13931 0.42982
6 3S 0.00000 0.00000 3.08744 0.80100 3.74816
7 3PX -0.45928 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.45928 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.64806 0.05131 -1.16230
10 4XX 0.00000 0.00000 -0.50574 -0.79351 -1.06885
11 4YY 0.00000 0.00000 -0.50574 -0.79351 -1.06885
12 4ZZ 0.00000 0.00000 1.32073 -1.08293 -1.20955
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.09822 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.09822 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00714 -0.24551 0.34792
17 2S 0.00000 0.00000 -0.43839 1.28253 -0.58082
18 2PX 0.23894 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.23894 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08966 0.13931 0.42982
21 3S 0.00000 0.00000 -3.08744 0.80100 -3.74816
22 3PX 0.45928 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.45928 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.64806 -0.05131 -1.16230
25 4XX 0.00000 0.00000 0.50574 -0.79351 1.06885
26 4YY 0.00000 0.00000 0.50574 -0.79351 1.06885
27 4ZZ 0.00000 0.00000 -1.32073 -1.08293 1.20955
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.09822 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.09822 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.17065 0.49947
3 2PX 0.00000 0.00000 0.41462
4 2PY 0.00000 0.00000 0.00000 0.41462
5 2PZ -0.04715 0.08153 0.00000 0.00000 0.61057
6 3S -0.24381 0.52014 0.00000 0.00000 0.40997
7 3PX 0.00000 0.00000 0.21506 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21506 0.00000
9 3PZ -0.03210 0.06069 0.00000 0.00000 0.23113
10 4XX -0.00450 -0.00926 0.00000 0.00000 0.00959
11 4YY -0.00450 -0.00926 0.00000 0.00000 0.00959
12 4ZZ -0.00224 -0.00570 0.00000 0.00000 -0.04841
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03619 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03619 0.00000
16 2 N 1S 0.01087 -0.01860 0.00000 0.00000 0.07932
17 2S -0.01860 0.02368 0.00000 0.00000 -0.18586
18 2PX 0.00000 0.00000 0.35524 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35524 0.00000
20 2PZ -0.07932 0.18586 0.00000 0.00000 -0.40017
21 3S 0.05115 -0.14398 0.00000 0.00000 0.02324
22 3PX 0.00000 0.00000 0.19670 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19670 0.00000
24 3PZ -0.00954 0.02907 0.00000 0.00000 -0.16401
25 4XX 0.00348 -0.00747 0.00000 0.00000 0.00880
26 4YY 0.00348 -0.00747 0.00000 0.00000 0.00880
27 4ZZ -0.01393 0.02682 0.00000 0.00000 -0.02831
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03681 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03681 0.00000
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00000 0.12036
8 3PY 0.00000 0.00000 0.12036
9 3PZ 0.19562 0.00000 0.00000 0.10961
10 4XX 0.00097 0.00000 0.00000 0.00305 0.00432
11 4YY 0.00097 0.00000 0.00000 0.00305 -0.00077
12 4ZZ -0.03375 0.00000 0.00000 -0.01429 -0.00195
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01909 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01909 0.00000 0.00000
16 2 N 1S 0.05115 0.00000 0.00000 0.00954 0.00348
17 2S -0.14398 0.00000 0.00000 -0.02907 -0.00747
18 2PX 0.00000 0.19670 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.19670 0.00000 0.00000
20 2PZ -0.02324 0.00000 0.00000 -0.16401 -0.00880
21 3S -0.19917 0.00000 0.00000 0.05990 -0.00246
22 3PX 0.00000 0.11053 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.11053 0.00000 0.00000
24 3PZ -0.05990 0.00000 0.00000 -0.07231 -0.00186
25 4XX -0.00246 0.00000 0.00000 0.00186 0.00118
26 4YY -0.00246 0.00000 0.00000 0.00186 -0.00036
27 4ZZ 0.01428 0.00000 0.00000 -0.01166 -0.00103
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01999 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01999 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00195 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00348 -0.01393 0.00000 0.00000 0.00000
17 2S -0.00747 0.02682 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03681 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03681
20 2PZ -0.00880 0.02831 0.00000 0.00000 0.00000
21 3S -0.00246 0.01428 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01999 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01999
24 3PZ -0.00186 0.01166 0.00000 0.00000 0.00000
25 4XX -0.00036 -0.00103 0.00000 0.00000 0.00000
26 4YY 0.00118 -0.00103 0.00000 0.00000 0.00000
27 4ZZ -0.00103 0.00142 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00103 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00387 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00387
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.17065 0.49947
18 2PX 0.00000 0.00000 0.41462
19 2PY 0.00000 0.00000 0.00000 0.41462
20 2PZ 0.04715 -0.08153 0.00000 0.00000 0.61057
21 3S -0.24381 0.52014 0.00000 0.00000 -0.40997
22 3PX 0.00000 0.00000 0.21506 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21506 0.00000
24 3PZ 0.03210 -0.06069 0.00000 0.00000 0.23113
25 4XX -0.00450 -0.00926 0.00000 0.00000 -0.00959
26 4YY -0.00450 -0.00926 0.00000 0.00000 -0.00959
27 4ZZ -0.00224 -0.00570 0.00000 0.00000 0.04841
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03619 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03619 0.00000
21 22 23 24 25
21 3S 0.80646
22 3PX 0.00000 0.12036
23 3PY 0.00000 0.00000 0.12036
24 3PZ -0.19562 0.00000 0.00000 0.10961
25 4XX 0.00097 0.00000 0.00000 -0.00305 0.00432
26 4YY 0.00097 0.00000 0.00000 -0.00305 -0.00077
27 4ZZ -0.03375 0.00000 0.00000 0.01429 -0.00195
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01909 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01909 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00195 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.03792 0.49947
3 2PX 0.00000 0.00000 0.41462
4 2PY 0.00000 0.00000 0.00000 0.41462
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
6 3S -0.04190 0.40337 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
10 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
11 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
12 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00040 0.00000 0.00000 -0.00369
17 2S -0.00040 0.00506 0.00000 0.00000 0.05418
18 2PX 0.00000 0.00000 0.04308 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04308 0.00000
20 2PZ -0.00369 0.05418 0.00000 0.00000 0.13513
21 3S 0.00354 -0.05418 0.00000 0.00000 -0.00551
22 3PX 0.00000 0.00000 0.04812 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04812 0.00000
24 3PZ -0.00124 0.01635 0.00000 0.00000 0.02020
25 4XX 0.00001 -0.00087 0.00000 0.00000 -0.00132
26 4YY 0.00001 -0.00087 0.00000 0.00000 -0.00132
27 4ZZ -0.00161 0.01237 0.00000 0.00000 0.01242
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01035 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01035 0.00000
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00000 0.12036
8 3PY 0.00000 0.00000 0.12036
9 3PZ 0.00000 0.00000 0.00000 0.10961
10 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
11 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
12 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00354 0.00000 0.00000 -0.00124 0.00001
17 2S -0.05418 0.00000 0.00000 0.01635 -0.00087
18 2PX 0.00000 0.04812 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04812 0.00000 0.00000
20 2PZ -0.00551 0.00000 0.00000 0.02020 -0.00132
21 3S -0.12455 0.00000 0.00000 -0.03629 -0.00079
22 3PX 0.00000 0.06912 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06912 0.00000 0.00000
24 3PZ -0.03629 0.00000 0.00000 -0.00276 -0.00091
25 4XX -0.00079 0.00000 0.00000 -0.00091 0.00020
26 4YY -0.00079 0.00000 0.00000 -0.00091 -0.00002
27 4ZZ 0.00635 0.00000 0.00000 0.00492 -0.00027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00449 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00449 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00065 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00001 -0.00161 0.00000 0.00000 0.00000
17 2S -0.00087 0.01237 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01035 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01035
20 2PZ -0.00132 0.01242 0.00000 0.00000 0.00000
21 3S -0.00079 0.00635 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00449 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00449
24 3PZ -0.00091 0.00492 0.00000 0.00000 0.00000
25 4XX -0.00002 -0.00027 0.00000 0.00000 0.00000
26 4YY 0.00020 -0.00027 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00068 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00017 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.03792 0.49947
18 2PX 0.00000 0.00000 0.41462
19 2PY 0.00000 0.00000 0.00000 0.41462
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
21 3S -0.04190 0.40337 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
25 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
26 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
27 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.80646
22 3PX 0.00000 0.12036
23 3PY 0.00000 0.00000 0.12036
24 3PZ 0.00000 0.00000 0.00000 0.10961
25 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
26 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
27 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00065 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Gross orbital populations:
1
1 1 N 1S 1.99639
2 2S 0.88115
3 2PX 0.62784
4 2PY 0.62784
5 2PZ 0.94067
6 3S 0.93439
7 3PX 0.35377
8 3PY 0.35377
9 3PZ 0.22899
10 4XX -0.00602
11 4YY -0.00602
12 4ZZ 0.01608
13 4XY 0.00357
14 4XZ 0.02379
15 4YZ 0.02379
16 2 N 1S 1.99639
17 2S 0.88115
18 2PX 0.62784
19 2PY 0.62784
20 2PZ 0.94067
21 3S 0.93439
22 3PX 0.35377
23 3PY 0.35377
24 3PZ 0.22899
25 4XX -0.00602
26 4YY -0.00602
27 4ZZ 0.01608
28 4XY 0.00357
29 4XZ 0.02379
30 4YZ 0.02379
Condensed to atoms (all electrons):
1 2
1 N 6.468105 0.531895
2 N 0.531895 6.468105
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.3996
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1522 YY= -10.1522 ZZ= -11.8437
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5638 YY= 0.5638 ZZ= -1.1277
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.1792 YYYY= -8.1792 ZZZZ= -31.6949 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7264 XXZZ= -6.2377 YYZZ= -6.2377
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.328565168301D+01 E-N=-3.023255655671D+02 KE= 1.088248945861D+02
Symmetry AG KE= 5.303937061896D+01
Symmetry B1G KE= 1.341577042651D-02
Symmetry B2G KE= 2.029696068265D-01
Symmetry B3G KE= 2.029696068265D-01
Symmetry AU KE= 6.062489534766D-03
Symmetry B1U KE= 4.889217501320D+01
Symmetry B2U KE= 3.233965740177D+00
Symmetry B3U KE= 3.233965740177D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.701543 22.073662
2 (SGU)--O -15.698427 22.107999
3 (SGG)--O -1.462148 2.473040
4 (SGU)--O -0.781401 2.291783
5 (SGG)--O -0.628692 2.011214
6 (PIU)--O -0.605113 1.606385
7 (PIU)--O -0.605113 1.606385
8 (PIG)--V 0.162122 1.761821
9 (PIG)--V 0.162122 1.761821
10 (SGU)--V 0.579799 1.444254
11 (SGG)--V 0.778505 1.455235
12 (SGG)--V 0.837664 2.056732
13 (PIU)--V 0.840807 2.405228
14 (PIU)--V 0.840807 2.405228
15 (PIG)--V 1.011263 2.970485
16 (PIG)--V 1.011263 2.970485
17 (SGU)--V 1.050949 3.246989
18 (SGU)--V 1.470548 3.067996
19 (DLTG)--V 1.722694 2.593986
20 (DLTG)--V 1.722694 2.593986
21 (PIU)--V 1.837714 3.014725
22 (PIU)--V 1.837714 3.014725
23 (DLTU)--V 2.248512 3.090480
24 (DLTU)--V 2.248512 3.090480
25 (SGG)--V 2.720871 4.082976
26 (PIG)--V 2.926785 3.933275
27 (PIG)--V 2.926785 3.933275
28 (SGU)--V 3.194069 5.979114
29 (SGG)--V 3.676044 8.534064
30 (SGU)--V 3.975687 9.624903
Total kinetic energy from orbitals= 1.083409390715D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000004427
2 7 0.000000000 0.000000000 0.000004427
-------------------------------------------------------------------
Cartesian Forces: Max 0.000004427 RMS 0.000002556
NDeriv= 6 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
At 1st pt F.D. properties file 721 does not exist.
At 1st pt F.D. properties file 722 does not exist.
D2Numr ... symmetry will be used.
Standard basis: 6-31G(d,p) (6D, 7F)
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.2856422936 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.64D-03 NBF= 30
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000945 0.000000 0.000000
Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg.
Keep R1 ints in memory in canonical form, NReq=957139.
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.
SCF Done: E(RHF) = -108.939832319 A.U. after 2 cycles
NFock= 2 Conv=0.39D-08 -V/T= 2.0055
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 805134781
LASXX= 46055 LTotXX= 46055 LenRXX= 46055
LTotAB= 51055 MaxLAS= 65100 LenRXY= 65100
NonZer= 92110 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 5021488 Total= 5918563
MaxDsk= 1342177280 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1491569756D-01 E2= -0.4202220176D-01
alpha-beta T2 = 0.8185839748D-01 E2= -0.2307088020D+00
beta-beta T2 = 0.1491569756D-01 E2= -0.4202220176D-01
ANorm= 0.1054367010D+01
E2 = -0.3147532055D+00 EUMP2 = -0.10925458552480D+03
Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61833310D-02
E3= 0.70143166D-02 EUMP3= -0.10924757121D+03
E4(DQ)= -0.52900730D-02 UMP4(DQ)= -0.10925286128D+03
E4(SDQ)= -0.99072017D-02 UMP4(SDQ)= -0.10925747841D+03
DE(Corr)= -0.30137990 E(Corr)= -109.24121222
NORM(A)= 0.10507046D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31414888 E(CORR)= -109.25398120 Delta=-1.28D-02
NORM(A)= 0.10566143D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31488831 E(CORR)= -109.25472063 Delta=-7.39D-04
NORM(A)= 0.10578063D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31584131 E(CORR)= -109.25567363 Delta=-9.53D-04
NORM(A)= 0.10581930D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31595491 E(CORR)= -109.25578723 Delta=-1.14D-04
NORM(A)= 0.10582134D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596127 E(CORR)= -109.25579359 Delta=-6.36D-06
NORM(A)= 0.10582112D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596149 E(CORR)= -109.25579381 Delta=-2.17D-07
NORM(A)= 0.10582131D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596138 E(CORR)= -109.25579370 Delta= 1.05D-07
NORM(A)= 0.10582127D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596147 E(CORR)= -109.25579379 Delta=-8.53D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596144 E(CORR)= -109.25579376 Delta= 2.93D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596144 E(CORR)= -109.25579376 Delta=-4.36D-10
NORM(A)= 0.10582127D+01
Largest amplitude= 7.48D-02
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655319D+00 E(Z)= -0.10924638551D+03
NORM(A)= 0.10582128D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655322D+00 E(Z)= -0.10924638554D+03
NORM(A)= 0.10582126D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655316D+00 E(Z)= -0.10924638548D+03
NORM(A)= 0.10582141D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655352D+00 E(Z)= -0.10924638584D+03
NORM(A)= 0.10582112D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655285D+00 E(Z)= -0.10924638517D+03
NORM(A)= 0.10535088D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539081D+00 E(Z)= -0.10924522313D+03
NORM(A)= 0.10535291D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539251D+00 E(Z)= -0.10924522483D+03
NORM(A)= 0.10535177D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539213D+00 E(Z)= -0.10924522445D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539242D+00 E(Z)= -0.10924522474D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539245D+00 E(Z)= -0.10924522477D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539245D+00 E(Z)= -0.10924522477D+03
NORM(A)= 0.10535183D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=939831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.63D-03 Max=5.33D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=9.42D-04 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=8.23D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.65D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.34D-09 Max=2.61D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-10 Max=1.48D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-11 Max=1.34D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the QCI/CC density.
**********************************************************************
Alpha occ. eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
Alpha occ. eigenvalues -- -0.60511 -0.60511
Alpha virt. eigenvalues -- 0.16212 0.16212 0.57980 0.77850 0.83766
Alpha virt. eigenvalues -- 0.84081 0.84081 1.01126 1.01126 1.05095
Alpha virt. eigenvalues -- 1.47055 1.72269 1.72269 1.83771 1.83771
Alpha virt. eigenvalues -- 2.24851 2.24851 2.72087 2.92678 2.92678
Alpha virt. eigenvalues -- 3.19407 3.67604 3.97569
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
1 1 N 1S 0.70344 0.70397 -0.15810 -0.14695 -0.05551
2 2S 0.01680 0.01706 0.33772 0.33513 0.10723
3 2PX 0.00000 0.00000 -0.00019 0.00020 0.00041
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00139 -0.00221 -0.21638 0.21834 0.45904
6 3S 0.00026 -0.00114 0.18880 0.48645 0.32927
7 3PX 0.00000 0.00000 -0.00003 0.00007 0.00018
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00044 -0.03526 0.07819 0.20454
10 4XX -0.00262 -0.00255 -0.01124 0.00140 0.00640
11 4YY -0.00262 -0.00255 -0.01124 0.00140 0.00640
12 4ZZ -0.00209 -0.00070 0.03047 -0.01765 -0.03013
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00004 -0.00002 -0.00004
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70344 -0.70397 -0.15810 0.14695 -0.05551
17 2S 0.01680 -0.01706 0.33772 -0.33513 0.10723
18 2PX 0.00000 0.00000 0.00019 0.00020 -0.00041
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00139 -0.00221 0.21638 0.21834 -0.45904
21 3S 0.00026 0.00114 0.18880 -0.48645 0.32927
22 3PX 0.00000 0.00000 0.00003 0.00007 -0.00018
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00044 0.03526 0.07819 -0.20454
25 4XX -0.00262 0.00255 -0.01124 -0.00140 0.00640
26 4YY -0.00262 0.00255 -0.01124 -0.00140 0.00640
27 4ZZ -0.00209 0.00070 0.03047 0.01765 -0.03013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00004 0.00002 -0.00004
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.60511 -0.60511 0.16212 0.16212 0.57980
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09395
2 2S 0.00000 0.00000 0.00000 0.00000 0.20526
3 2PX 0.34377 0.26211 -0.12310 0.41788 -0.00007
4 2PY -0.26211 0.34377 0.41788 0.12310 0.00000
5 2PZ -0.00031 -0.00024 0.00011 -0.00038 -0.07527
6 3S 0.00000 0.00000 0.00000 0.00000 3.94317
7 3PX 0.20080 0.15310 -0.18829 0.63916 -0.00240
8 3PY -0.15310 0.20080 0.63916 0.18829 0.00000
9 3PZ -0.00018 -0.00014 0.00017 -0.00057 -2.67014
10 4XX -0.00006 -0.00004 -0.00001 0.00002 -0.00159
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00159
12 4ZZ 0.00006 0.00004 0.00001 -0.00002 0.08102
13 4XY 0.00003 -0.00003 0.00001 0.00000 0.00000
14 4XZ -0.03760 -0.02867 -0.00381 0.01295 0.00009
15 4YZ 0.02867 -0.03760 0.01295 0.00381 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09395
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20526
18 2PX 0.34377 0.26211 0.12310 -0.41788 -0.00007
19 2PY -0.26211 0.34377 -0.41788 -0.12310 0.00000
20 2PZ -0.00031 -0.00024 -0.00011 0.00038 -0.07527
21 3S 0.00000 0.00000 0.00000 0.00000 -3.94317
22 3PX 0.20080 0.15310 0.18829 -0.63916 -0.00240
23 3PY -0.15310 0.20080 -0.63916 -0.18829 0.00000
24 3PZ -0.00018 -0.00014 -0.00017 0.00057 -2.67014
25 4XX 0.00006 0.00004 -0.00001 0.00002 0.00159
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00159
27 4ZZ -0.00006 -0.00004 0.00001 -0.00002 -0.08102
28 4XY -0.00003 0.00003 0.00001 0.00000 0.00000
29 4XZ 0.03760 0.02867 -0.00381 0.01295 -0.00009
30 4YZ -0.02867 0.03760 0.01295 0.00381 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.77850 0.83766 0.84081 0.84081 1.01126
1 1 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
2 2S 0.57085 -0.62913 0.00000 0.00000 0.00000
3 2PX -0.00027 -0.00039 -0.43492 0.46760 -0.72604
4 2PY 0.00000 0.00000 0.46760 0.43492 0.00282
5 2PZ -0.30314 -0.43203 0.00039 -0.00042 0.00065
6 3S -0.49665 0.98679 0.00000 0.00000 0.00000
7 3PX 0.00073 0.00047 0.42242 -0.45416 1.16058
8 3PY 0.00000 0.00000 -0.45416 -0.42242 -0.00451
9 3PZ 0.80990 0.52371 -0.00038 0.00041 -0.00104
10 4XX 0.08183 -0.15513 0.00011 -0.00011 -0.00010
11 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
12 4ZZ 0.18623 -0.15387 -0.00011 0.00011 0.00010
13 4XY 0.00000 0.00000 -0.00007 -0.00006 0.00000
14 4XZ 0.00011 0.00000 0.06855 -0.07370 -0.06631
15 4YZ 0.00000 0.00000 -0.07370 -0.06855 0.00026
16 2 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
17 2S 0.57085 -0.62913 0.00000 0.00000 0.00000
18 2PX 0.00027 0.00039 -0.43492 0.46760 0.72604
19 2PY 0.00000 0.00000 0.46760 0.43492 -0.00282
20 2PZ 0.30314 0.43203 0.00039 -0.00042 -0.00065
21 3S -0.49665 0.98679 0.00000 0.00000 0.00000
22 3PX -0.00073 -0.00047 0.42242 -0.45416 -1.16058
23 3PY 0.00000 0.00000 -0.45416 -0.42242 0.00451
24 3PZ -0.80990 -0.52371 -0.00038 0.00041 0.00104
25 4XX 0.08183 -0.15513 -0.00011 0.00011 -0.00010
26 4YY 0.08183 -0.15513 0.00000 0.00000 0.00000
27 4ZZ 0.18623 -0.15387 0.00011 -0.00011 0.00010
28 4XY 0.00000 0.00000 0.00007 0.00006 0.00000
29 4XZ 0.00011 0.00000 -0.06855 0.07370 -0.06631
30 4YZ 0.00000 0.00000 0.07370 0.06855 0.00026
16 17 18 19 20
V V V V V
Eigenvalues -- 1.01126 1.05095 1.47055 1.72269 1.72269
1 1 N 1S 0.00000 -0.07887 -0.01828 0.00000 0.00000
2 2S 0.00000 -0.36421 -1.22653 0.00000 0.00000
3 2PX -0.00282 -0.00059 0.00030 0.00000 0.00000
4 2PY -0.72604 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
6 3S 0.00000 2.10211 6.57608 0.00000 0.00000
7 3PX 0.00451 -0.00036 -0.00271 0.00000 0.00000
8 3PY 1.16058 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.40593 -3.01704 0.00000 0.00000
10 4XX 0.00000 -0.03993 -0.25899 0.00019 0.56611
11 4YY 0.00000 -0.03993 -0.25900 -0.00019 -0.56611
12 4ZZ 0.00000 -0.35804 0.06022 0.00000 0.00000
13 4XY -0.00006 0.00000 0.00000 0.65369 -0.00022
14 4XZ -0.00026 -0.00033 0.00033 0.00000 -0.00059
15 4YZ -0.06631 0.00000 0.00000 -0.00059 0.00000
16 2 N 1S 0.00000 0.07887 0.01828 0.00000 0.00000
17 2S 0.00000 0.36421 1.22653 0.00000 0.00000
18 2PX 0.00282 -0.00059 0.00030 0.00000 0.00000
19 2PY 0.72604 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.66107 0.33638 0.00000 0.00000
21 3S 0.00000 -2.10211 -6.57608 0.00000 0.00000
22 3PX -0.00451 -0.00036 -0.00271 0.00000 0.00000
23 3PY -1.16058 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.40593 -3.01704 0.00000 0.00000
25 4XX 0.00000 0.03993 0.25899 0.00019 0.56611
26 4YY 0.00000 0.03993 0.25900 -0.00019 -0.56611
27 4ZZ 0.00000 0.35804 -0.06022 0.00000 0.00000
28 4XY -0.00006 0.00000 0.00000 0.65369 -0.00022
29 4XZ -0.00026 0.00033 -0.00033 0.00000 -0.00059
30 4YZ -0.06631 0.00000 0.00000 -0.00059 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.83771 1.83771 2.24851 2.24851 2.72087
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
2 2S 0.00000 0.00000 0.00000 0.00000 0.32367
3 2PX 0.28419 -0.00662 0.00000 0.00000 -0.00031
4 2PY 0.00662 0.28419 0.00000 0.00000 0.00000
5 2PZ -0.00026 0.00001 0.00000 0.00000 -0.34341
6 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
7 3PX -0.06638 0.00155 0.00000 0.00000 0.00050
8 3PY -0.00155 -0.06638 0.00000 0.00000 0.00000
9 3PZ 0.00006 0.00000 0.00000 0.00000 0.55195
10 4XX 0.00093 -0.00002 0.67222 -0.00007 0.66726
11 4YY 0.00000 0.00000 -0.67222 0.00007 0.66727
12 4ZZ -0.00093 0.00002 0.00000 0.00000 -0.55102
13 4XY 0.00001 0.00053 0.00008 0.77621 0.00000
14 4XZ 0.59565 -0.01387 -0.00070 0.00000 -0.00126
15 4YZ 0.01387 0.59565 0.00000 -0.00070 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
17 2S 0.00000 0.00000 0.00000 0.00000 0.32367
18 2PX 0.28419 -0.00662 0.00000 0.00000 0.00031
19 2PY 0.00662 0.28419 0.00000 0.00000 0.00000
20 2PZ -0.00026 0.00001 0.00000 0.00000 0.34341
21 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
22 3PX -0.06638 0.00155 0.00000 0.00000 -0.00050
23 3PY -0.00155 -0.06638 0.00000 0.00000 0.00000
24 3PZ 0.00006 0.00000 0.00000 0.00000 -0.55195
25 4XX -0.00093 0.00002 -0.67222 0.00007 0.66726
26 4YY 0.00000 0.00000 0.67222 -0.00007 0.66727
27 4ZZ 0.00093 -0.00002 0.00000 0.00000 -0.55102
28 4XY -0.00001 -0.00053 -0.00008 -0.77621 0.00000
29 4XZ -0.59565 0.01387 0.00070 0.00000 -0.00126
30 4YZ -0.01387 -0.59565 0.00000 0.00070 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.92678 2.92678 3.19407 3.67604 3.97569
1 1 N 1S 0.00000 0.00000 -0.00714 -0.24551 -0.34792
2 2S 0.00000 0.00000 0.43839 1.28253 0.58082
3 2PX -0.21711 -0.09978 -0.00098 -0.00013 0.00039
4 2PY 0.09978 -0.21711 0.00000 0.00000 0.00000
5 2PZ 0.00019 0.00009 -1.08966 -0.13931 0.42982
6 3S 0.00000 0.00000 3.08744 0.80100 3.74816
7 3PX -0.41732 -0.19179 -0.00148 0.00005 -0.00104
8 3PY 0.19179 -0.41732 0.00000 0.00000 0.00000
9 3PZ 0.00037 0.00017 -1.64806 0.05131 -1.16230
10 4XX 0.00155 0.00071 -0.50574 -0.79351 -1.06885
11 4YY 0.00000 0.00000 -0.50574 -0.79351 -1.06885
12 4ZZ -0.00155 -0.00071 1.32073 -1.08293 -1.20955
13 4XY -0.00041 0.00090 0.00000 0.00000 0.00000
14 4XZ 0.99787 0.45861 0.00189 -0.00030 -0.00015
15 4YZ -0.45861 0.99788 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00714 -0.24551 0.34792
17 2S 0.00000 0.00000 -0.43839 1.28253 -0.58082
18 2PX 0.21711 0.09978 -0.00098 0.00013 0.00039
19 2PY -0.09978 0.21711 0.00000 0.00000 0.00000
20 2PZ -0.00019 -0.00009 -1.08966 0.13931 0.42982
21 3S 0.00000 0.00000 -3.08744 0.80100 -3.74816
22 3PX 0.41732 0.19179 -0.00148 -0.00005 -0.00104
23 3PY -0.19179 0.41732 0.00000 0.00000 0.00000
24 3PZ -0.00037 -0.00017 -1.64806 -0.05131 -1.16230
25 4XX 0.00155 0.00071 0.50574 -0.79351 1.06885
26 4YY 0.00000 0.00000 0.50574 -0.79351 1.06885
27 4ZZ -0.00155 -0.00071 -1.32073 -1.08293 1.20955
28 4XY -0.00041 0.00090 0.00000 0.00000 0.00000
29 4XZ 0.99787 0.45861 -0.00189 -0.00030 0.00015
30 4YZ -0.45861 0.99788 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.17065 0.49947
3 2PX -0.00004 0.00007 0.41462
4 2PY 0.00000 0.00000 0.00000 0.41462
5 2PZ -0.04715 0.08153 0.00018 0.00000 0.61057
6 3S -0.24381 0.52014 0.00037 0.00000 0.40997
7 3PX -0.00003 0.00005 0.21506 0.00000 0.00001
8 3PY 0.00000 0.00000 0.00000 0.21506 0.00000
9 3PZ -0.03210 0.06069 0.00001 0.00000 0.23113
10 4XX -0.00450 -0.00926 -0.00005 0.00000 0.00959
11 4YY -0.00450 -0.00926 0.00001 0.00000 0.00959
12 4ZZ -0.00224 -0.00570 0.00001 0.00000 -0.04841
13 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000
14 4XZ 0.00000 0.00000 -0.03619 0.00000 -0.00003
15 4YZ 0.00000 0.00000 0.00000 -0.03619 0.00000
16 2 N 1S 0.01087 -0.01860 0.00007 0.00000 0.07932
17 2S -0.01860 0.02368 -0.00017 0.00000 -0.18586
18 2PX -0.00007 0.00017 0.35524 0.00000 -0.00068
19 2PY 0.00000 0.00000 0.00000 0.35524 0.00000
20 2PZ -0.07932 0.18586 -0.00068 0.00000 -0.40016
21 3S 0.05115 -0.14398 0.00002 0.00000 0.02324
22 3PX -0.00001 0.00003 0.19670 0.00000 -0.00032
23 3PY 0.00000 0.00000 0.00000 0.19670 0.00000
24 3PZ -0.00954 0.02907 -0.00032 0.00000 -0.16401
25 4XX 0.00348 -0.00747 0.00007 0.00000 0.00880
26 4YY 0.00348 -0.00747 0.00001 0.00000 0.00880
27 4ZZ -0.01393 0.02682 -0.00008 0.00000 -0.02831
28 4XY 0.00000 0.00000 0.00000 0.00003 0.00000
29 4XZ -0.00002 0.00004 0.03681 0.00000 -0.00007
30 4YZ 0.00000 0.00000 0.00000 0.03681 0.00000
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00018 0.12036
8 3PY 0.00000 0.00000 0.12036
9 3PZ 0.19562 -0.00001 0.00000 0.10961
10 4XX 0.00097 -0.00003 0.00000 0.00305 0.00432
11 4YY 0.00097 0.00000 0.00000 0.00305 -0.00077
12 4ZZ -0.03375 0.00002 0.00000 -0.01429 -0.00195
13 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000
14 4XZ -0.00004 -0.01909 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01909 0.00000 0.00000
16 2 N 1S 0.05115 0.00001 0.00000 0.00954 0.00348
17 2S -0.14398 -0.00003 0.00000 -0.02907 -0.00747
18 2PX -0.00002 0.19670 0.00000 -0.00032 -0.00007
19 2PY 0.00000 0.00000 0.19670 0.00000 0.00000
20 2PZ -0.02324 -0.00032 0.00000 -0.16401 -0.00880
21 3S -0.19917 0.00005 0.00000 0.05990 -0.00246
22 3PX -0.00005 0.11053 0.00000 -0.00016 -0.00003
23 3PY 0.00000 0.00000 0.11053 0.00000 0.00000
24 3PZ -0.05990 -0.00016 0.00000 -0.07231 -0.00186
25 4XX -0.00246 0.00003 0.00000 0.00186 0.00118
26 4YY -0.00246 0.00000 0.00000 0.00186 -0.00036
27 4ZZ 0.01428 -0.00004 0.00000 -0.01166 -0.00103
28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000
29 4XZ 0.00002 0.01999 0.00000 -0.00003 -0.00001
30 4YZ 0.00000 0.00000 0.01999 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00195 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00348 -0.01393 0.00000 -0.00002 0.00000
17 2S -0.00747 0.02682 0.00000 0.00004 0.00000
18 2PX -0.00001 0.00008 0.00000 -0.03681 0.00000
19 2PY 0.00000 0.00000 -0.00003 0.00000 -0.03681
20 2PZ -0.00880 0.02831 0.00000 0.00007 0.00000
21 3S -0.00246 0.01428 0.00000 0.00002 0.00000
22 3PX 0.00000 0.00004 0.00000 -0.01999 0.00000
23 3PY 0.00000 0.00000 -0.00002 0.00000 -0.01999
24 3PZ -0.00186 0.01166 0.00000 0.00003 0.00000
25 4XX -0.00036 -0.00103 0.00000 -0.00001 0.00000
26 4YY 0.00118 -0.00103 0.00000 0.00000 0.00000
27 4ZZ -0.00103 0.00142 0.00000 0.00001 0.00000
28 4XY 0.00000 0.00000 0.00103 0.00000 0.00000
29 4XZ 0.00000 0.00001 0.00000 -0.00387 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00387
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.17065 0.49947
18 2PX 0.00004 -0.00007 0.41462
19 2PY 0.00000 0.00000 0.00000 0.41462
20 2PZ 0.04715 -0.08153 0.00018 0.00000 0.61057
21 3S -0.24381 0.52014 -0.00037 0.00000 -0.40997
22 3PX 0.00003 -0.00005 0.21506 0.00000 0.00001
23 3PY 0.00000 0.00000 0.00000 0.21506 0.00000
24 3PZ 0.03210 -0.06069 0.00001 0.00000 0.23113
25 4XX -0.00450 -0.00926 0.00005 0.00000 -0.00959
26 4YY -0.00450 -0.00926 -0.00001 0.00000 -0.00959
27 4ZZ -0.00224 -0.00570 -0.00001 0.00000 0.04841
28 4XY 0.00000 0.00000 0.00000 0.00003 0.00000
29 4XZ 0.00000 0.00000 0.03619 0.00000 0.00003
30 4YZ 0.00000 0.00000 0.00000 0.03619 0.00000
21 22 23 24 25
21 3S 0.80646
22 3PX -0.00018 0.12036
23 3PY 0.00000 0.00000 0.12036
24 3PZ -0.19562 -0.00001 0.00000 0.10961
25 4XX 0.00097 0.00003 0.00000 -0.00305 0.00432
26 4YY 0.00097 0.00000 0.00000 -0.00305 -0.00077
27 4ZZ -0.03375 -0.00002 0.00000 0.01429 -0.00195
28 4XY 0.00000 0.00000 0.00002 0.00000 0.00000
29 4XZ -0.00004 0.01909 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01909 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00195 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.03792 0.49947
3 2PX 0.00000 0.00000 0.41462
4 2PY 0.00000 0.00000 0.00000 0.41462
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
6 3S -0.04190 0.40337 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
10 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
11 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
12 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00040 0.00000 0.00000 -0.00369
17 2S -0.00040 0.00506 0.00000 0.00000 0.05418
18 2PX 0.00000 0.00000 0.04308 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04308 0.00000
20 2PZ -0.00369 0.05418 0.00000 0.00000 0.13513
21 3S 0.00354 -0.05418 0.00000 0.00000 -0.00551
22 3PX 0.00000 0.00000 0.04812 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04812 0.00000
24 3PZ -0.00124 0.01635 0.00000 0.00000 0.02020
25 4XX 0.00001 -0.00087 0.00000 0.00000 -0.00132
26 4YY 0.00001 -0.00087 0.00000 0.00000 -0.00132
27 4ZZ -0.00161 0.01237 0.00000 0.00000 0.01242
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01035 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01035 0.00000
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00000 0.12036
8 3PY 0.00000 0.00000 0.12036
9 3PZ 0.00000 0.00000 0.00000 0.10961
10 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
11 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
12 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00354 0.00000 0.00000 -0.00124 0.00001
17 2S -0.05418 0.00000 0.00000 0.01635 -0.00087
18 2PX 0.00000 0.04812 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04812 0.00000 0.00000
20 2PZ -0.00551 0.00000 0.00000 0.02020 -0.00132
21 3S -0.12455 0.00000 0.00000 -0.03629 -0.00079
22 3PX 0.00000 0.06912 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06912 0.00000 0.00000
24 3PZ -0.03629 0.00000 0.00000 -0.00276 -0.00091
25 4XX -0.00079 0.00000 0.00000 -0.00091 0.00020
26 4YY -0.00079 0.00000 0.00000 -0.00091 -0.00002
27 4ZZ 0.00635 0.00000 0.00000 0.00492 -0.00027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00449 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00449 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00065 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00001 -0.00161 0.00000 0.00000 0.00000
17 2S -0.00087 0.01237 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01035 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01035
20 2PZ -0.00132 0.01242 0.00000 0.00000 0.00000
21 3S -0.00079 0.00635 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00449 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00449
24 3PZ -0.00091 0.00492 0.00000 0.00000 0.00000
25 4XX -0.00002 -0.00027 0.00000 0.00000 0.00000
26 4YY 0.00020 -0.00027 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00068 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00017 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.03792 0.49947
18 2PX 0.00000 0.00000 0.41462
19 2PY 0.00000 0.00000 0.00000 0.41462
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
21 3S -0.04190 0.40337 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
25 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
26 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
27 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.80646
22 3PX 0.00000 0.12036
23 3PY 0.00000 0.00000 0.12036
24 3PZ 0.00000 0.00000 0.00000 0.10961
25 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
26 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
27 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00065 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Gross orbital populations:
1
1 1 N 1S 1.99639
2 2S 0.88115
3 2PX 0.62784
4 2PY 0.62784
5 2PZ 0.94067
6 3S 0.93439
7 3PX 0.35377
8 3PY 0.35377
9 3PZ 0.22899
10 4XX -0.00602
11 4YY -0.00602
12 4ZZ 0.01608
13 4XY 0.00357
14 4XZ 0.02379
15 4YZ 0.02379
16 2 N 1S 1.99639
17 2S 0.88115
18 2PX 0.62784
19 2PY 0.62784
20 2PZ 0.94067
21 3S 0.93439
22 3PX 0.35377
23 3PY 0.35377
24 3PZ 0.22899
25 4XX -0.00602
26 4YY -0.00602
27 4ZZ 0.01608
28 4XY 0.00357
29 4XZ 0.02379
30 4YZ 0.02379
Condensed to atoms (all electrons):
1 2
1 N 6.468106 0.531894
2 N 0.531894 6.468106
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.3997
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1522 YY= -10.1522 ZZ= -11.8437
XY= 0.0000 XZ= -0.0015 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5638 YY= 0.5638 ZZ= -1.1277
XY= 0.0000 XZ= -0.0015 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0152 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0051
XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0059 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.1793 YYYY= -8.1792 ZZZZ= -31.6949 XXXY= 0.0000
XXXZ= -0.0095 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0117
ZZZY= 0.0000 XXYY= -2.7264 XXZZ= -6.2377 YYZZ= -6.2377
XXYZ= 0.0000 YYXZ= -0.0032 ZZXY= 0.0000
N-N= 2.328564229356D+01 E-N=-3.023255452072D+02 KE= 1.088248921922D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.701543 22.073663
2 O -15.698427 22.107999
3 O -1.462147 2.473039
4 O -0.781401 2.291783
5 O -0.628692 2.011214
6 O -0.605113 1.606385
7 O -0.605113 1.606385
8 V 0.162121 1.761821
9 V 0.162121 1.761821
10 V 0.579798 1.444255
11 V 0.778505 1.455236
12 V 0.837664 2.056732
13 V 0.840807 2.405229
14 V 0.840807 2.405229
15 V 1.011263 2.970485
16 V 1.011263 2.970485
17 V 1.050948 3.246990
18 V 1.470547 3.067994
19 V 1.722694 2.593986
20 V 1.722694 2.593986
21 V 1.837714 3.014725
22 V 1.837714 3.014725
23 V 2.248511 3.090479
24 V 2.248511 3.090479
25 V 2.720870 4.082975
26 V 2.926785 3.933274
27 V 2.926785 3.933274
28 V 3.194068 5.979110
29 V 3.676044 8.534066
30 V 3.975687 9.624901
Total kinetic energy from orbitals= 1.083409362934D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000000005 0.000000000 -0.000005736
2 7 0.000000005 0.000000000 0.000005736
-------------------------------------------------------------------
Cartesian Forces: Max 0.000005736 RMS 0.000003312
NDeriv= 6 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1.
Skip step-back as it is equivalent to step-up.
Standard basis: 6-31G(d,p) (6D, 7F)
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.2856422936 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.64D-03 NBF= 30
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000945 0.000000
Rot= 1.000000 0.000449 0.000000 0.000000 Ang= 0.05 deg.
Keep R1 ints in memory in canonical form, NReq=957139.
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.
SCF Done: E(RHF) = -108.939832319 A.U. after 2 cycles
NFock= 2 Conv=0.39D-08 -V/T= 2.0055
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 805134781
LASXX= 46055 LTotXX= 46055 LenRXX= 46055
LTotAB= 51055 MaxLAS= 65100 LenRXY= 65100
NonZer= 92110 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 5186866 Total= 6083941
MaxDsk= 1342177280 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1491569756D-01 E2= -0.4202220176D-01
alpha-beta T2 = 0.8185839748D-01 E2= -0.2307088020D+00
beta-beta T2 = 0.1491569756D-01 E2= -0.4202220176D-01
ANorm= 0.1054367010D+01
E2 = -0.3147532055D+00 EUMP2 = -0.10925458552480D+03
Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61833310D-02
E3= 0.70143166D-02 EUMP3= -0.10924757121D+03
E4(DQ)= -0.52900730D-02 UMP4(DQ)= -0.10925286128D+03
E4(SDQ)= -0.99072017D-02 UMP4(SDQ)= -0.10925747841D+03
DE(Corr)= -0.30137990 E(Corr)= -109.24121222
NORM(A)= 0.10507046D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31414888 E(CORR)= -109.25398120 Delta=-1.28D-02
NORM(A)= 0.10566143D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31488831 E(CORR)= -109.25472063 Delta=-7.39D-04
NORM(A)= 0.10578063D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31584131 E(CORR)= -109.25567363 Delta=-9.53D-04
NORM(A)= 0.10581930D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31595491 E(CORR)= -109.25578723 Delta=-1.14D-04
NORM(A)= 0.10582134D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596127 E(CORR)= -109.25579359 Delta=-6.36D-06
NORM(A)= 0.10582112D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596149 E(CORR)= -109.25579381 Delta=-2.17D-07
NORM(A)= 0.10582131D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596138 E(CORR)= -109.25579370 Delta= 1.05D-07
NORM(A)= 0.10582127D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596147 E(CORR)= -109.25579379 Delta=-8.53D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596144 E(CORR)= -109.25579376 Delta= 2.93D-08
NORM(A)= 0.10582127D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31596144 E(CORR)= -109.25579376 Delta=-4.28D-10
NORM(A)= 0.10582127D+01
Largest amplitude= 9.99D-02
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655319D+00 E(Z)= -0.10924638551D+03
NORM(A)= 0.10582129D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655325D+00 E(Z)= -0.10924638557D+03
NORM(A)= 0.10582143D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655354D+00 E(Z)= -0.10924638586D+03
NORM(A)= 0.10582175D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655433D+00 E(Z)= -0.10924638665D+03
NORM(A)= 0.10582004D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30655030D+00 E(Z)= -0.10924638262D+03
NORM(A)= 0.10535155D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539187D+00 E(Z)= -0.10924522418D+03
NORM(A)= 0.10535178D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539221D+00 E(Z)= -0.10924522453D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539246D+00 E(Z)= -0.10924522478D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539244D+00 E(Z)= -0.10924522476D+03
NORM(A)= 0.10535183D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30539245D+00 E(Z)= -0.10924522477D+03
NORM(A)= 0.10535183D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=939831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.63D-03 Max=3.98D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.01D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=8.23D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.65D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.34D-09 Max=2.61D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-10 Max=1.48D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-11 Max=1.34D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the QCI/CC density.
**********************************************************************
Alpha occ. eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
Alpha occ. eigenvalues -- -0.60511 -0.60511
Alpha virt. eigenvalues -- 0.16212 0.16212 0.57980 0.77850 0.83766
Alpha virt. eigenvalues -- 0.84081 0.84081 1.01126 1.01126 1.05095
Alpha virt. eigenvalues -- 1.47055 1.72269 1.72269 1.83771 1.83771
Alpha virt. eigenvalues -- 2.24851 2.24851 2.72087 2.92678 2.92678
Alpha virt. eigenvalues -- 3.19407 3.67604 3.97569
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.70154 -15.69843 -1.46215 -0.78140 -0.62869
1 1 N 1S 0.70344 0.70397 -0.15810 -0.14695 -0.05551
2 2S 0.01680 0.01706 0.33772 0.33513 0.10723
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 -0.00019 0.00020 0.00041
5 2PZ -0.00139 -0.00221 -0.21638 0.21834 0.45904
6 3S 0.00026 -0.00114 0.18880 0.48645 0.32927
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.00003 0.00007 0.00018
9 3PZ 0.00044 0.00044 -0.03526 0.07819 0.20454
10 4XX -0.00262 -0.00255 -0.01124 0.00140 0.00640
11 4YY -0.00262 -0.00255 -0.01124 0.00140 0.00640
12 4ZZ -0.00209 -0.00070 0.03047 -0.01765 -0.03013
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00004 -0.00002 -0.00004
16 2 N 1S 0.70344 -0.70397 -0.15810 0.14695 -0.05551
17 2S 0.01680 -0.01706 0.33772 -0.33513 0.10723
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00019 0.00020 -0.00041
20 2PZ 0.00139 -0.00221 0.21638 0.21834 -0.45904
21 3S 0.00026 0.00114 0.18880 -0.48645 0.32927
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00003 0.00007 -0.00018
24 3PZ -0.00044 0.00044 0.03526 0.07819 -0.20454
25 4XX -0.00262 0.00255 -0.01124 -0.00140 0.00640
26 4YY -0.00262 0.00255 -0.01124 -0.00140 0.00640
27 4ZZ -0.00209 0.00070 0.03047 0.01765 -0.03013
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00004 0.00002 -0.00004
6 7 8 9 10
O O V V V
Eigenvalues -- -0.60511 -0.60511 0.16212 0.16212 0.57980
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09395
2 2S 0.00000 0.00000 0.00000 0.00000 0.20526
3 2PX 0.24269 0.35775 -0.27970 0.33399 0.00000
4 2PY 0.35775 -0.24269 0.33399 0.27970 -0.00007
5 2PZ -0.00032 0.00022 -0.00030 -0.00025 -0.07527
6 3S 0.00000 0.00000 0.00000 0.00000 3.94317
7 3PX 0.14175 0.20896 -0.42780 0.51084 0.00000
8 3PY 0.20896 -0.14175 0.51084 0.42780 -0.00240
9 3PZ -0.00019 0.00013 -0.00046 -0.00038 -2.67014
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00159
11 4YY -0.00006 0.00004 0.00002 0.00001 -0.00159
12 4ZZ 0.00006 -0.00004 -0.00002 -0.00001 0.08102
13 4XY -0.00002 -0.00004 -0.00001 0.00001 0.00000
14 4XZ -0.02655 -0.03913 -0.00867 0.01035 0.00000
15 4YZ -0.03913 0.02655 0.01035 0.00867 0.00009
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09395
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20526
18 2PX 0.24269 0.35775 0.27970 -0.33399 0.00000
19 2PY 0.35775 -0.24269 -0.33399 -0.27970 -0.00007
20 2PZ -0.00032 0.00022 0.00030 0.00025 -0.07527
21 3S 0.00000 0.00000 0.00000 0.00000 -3.94317
22 3PX 0.14175 0.20896 0.42780 -0.51084 0.00000
23 3PY 0.20896 -0.14175 -0.51084 -0.42780 -0.00240
24 3PZ -0.00019 0.00013 0.00046 0.00038 -2.67014
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00159
26 4YY 0.00006 -0.00004 0.00002 0.00001 0.00159
27 4ZZ -0.00006 0.00004 -0.00002 -0.00001 -0.08102
28 4XY 0.00002 0.00004 -0.00001 0.00001 0.00000
29 4XZ 0.02655 0.03913 -0.00867 0.01035 0.00000
30 4YZ 0.03913 -0.02655 0.01035 0.00867 -0.00009
11 12 13 14 15
V V V V V
Eigenvalues -- 0.77850 0.83766 0.84081 0.84081 1.01126
1 1 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
2 2S 0.57085 -0.62913 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 -0.14688 0.62147 -0.17876
4 2PY -0.00027 -0.00039 0.62147 0.14688 -0.70369
5 2PZ -0.30314 -0.43203 -0.00056 -0.00013 0.00063
6 3S -0.49665 0.98679 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.14266 -0.60361 0.28576
8 3PY 0.00073 0.00047 -0.60361 -0.14266 1.12486
9 3PZ 0.80990 0.52371 0.00054 0.00013 -0.00101
10 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
11 4YY 0.08183 -0.15513 -0.00015 -0.00004 -0.00010
12 4ZZ 0.18623 -0.15387 0.00015 0.00004 0.00010
13 4XY 0.00000 0.00000 0.00002 -0.00009 -0.00001
14 4XZ 0.00000 0.00000 0.02315 -0.09796 -0.01633
15 4YZ 0.00011 0.00000 -0.09796 -0.02315 -0.06427
16 2 N 1S 0.02914 0.00918 0.00000 0.00000 0.00000
17 2S 0.57085 -0.62913 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 -0.14688 0.62147 0.17876
19 2PY 0.00027 0.00039 0.62147 0.14688 0.70369
20 2PZ 0.30314 0.43203 -0.00056 -0.00013 -0.00063
21 3S -0.49665 0.98679 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.14266 -0.60361 -0.28576
23 3PY -0.00073 -0.00047 -0.60361 -0.14266 -1.12486
24 3PZ -0.80990 -0.52371 0.00054 0.00013 0.00101
25 4XX 0.08183 -0.15513 0.00000 0.00000 0.00000
26 4YY 0.08183 -0.15513 0.00015 0.00004 -0.00010
27 4ZZ 0.18623 -0.15387 -0.00015 -0.00004 0.00010
28 4XY 0.00000 0.00000 -0.00002 0.00009 -0.00001
29 4XZ 0.00000 0.00000 -0.02315 0.09796 -0.01633
30 4YZ 0.00011 0.00000 0.09796 0.02315 -0.06427
16 17 18 19 20
V V V V V
Eigenvalues -- 1.01126 1.05095 1.47055 1.72269 1.72269
1 1 N 1S 0.00000 -0.07887 -0.01828 0.00000 0.00000
2 2S 0.00000 -0.36421 -1.22653 0.00000 0.00000
3 2PX -0.70369 0.00000 0.00000 0.00000 0.00000
4 2PY 0.17876 -0.00059 0.00030 0.00000 0.00000
5 2PZ -0.00016 -0.66107 0.33638 0.00000 0.00000
6 3S 0.00000 2.10211 6.57608 0.00000 0.00000
7 3PX 1.12486 0.00000 0.00000 0.00000 0.00000
8 3PY -0.28576 -0.00036 -0.00271 0.00000 0.00000
9 3PZ 0.00026 -0.40593 -3.01704 0.00000 0.00000
10 4XX 0.00000 -0.03993 -0.25900 0.56611 -0.00026
11 4YY 0.00003 -0.03993 -0.25899 -0.56611 0.00026
12 4ZZ -0.00003 -0.35804 0.06022 0.00000 0.00000
13 4XY -0.00006 0.00000 0.00000 0.00030 0.65369
14 4XZ -0.06427 0.00000 0.00000 0.00000 -0.00059
15 4YZ 0.01633 -0.00033 0.00033 0.00059 0.00000
16 2 N 1S 0.00000 0.07887 0.01828 0.00000 0.00000
17 2S 0.00000 0.36421 1.22653 0.00000 0.00000
18 2PX 0.70369 0.00000 0.00000 0.00000 0.00000
19 2PY -0.17876 -0.00059 0.00030 0.00000 0.00000
20 2PZ 0.00016 -0.66107 0.33638 0.00000 0.00000
21 3S 0.00000 -2.10211 -6.57608 0.00000 0.00000
22 3PX -1.12486 0.00000 0.00000 0.00000 0.00000
23 3PY 0.28576 -0.00036 -0.00271 0.00000 0.00000
24 3PZ -0.00026 -0.40593 -3.01704 0.00000 0.00000
25 4XX 0.00000 0.03993 0.25900 0.56611 -0.00026
26 4YY 0.00003 0.03993 0.25899 -0.56611 0.00026
27 4ZZ -0.00003 0.35804 -0.06022 0.00000 0.00000
28 4XY -0.00006 0.00000 0.00000 0.00030 0.65369
29 4XZ -0.06427 0.00000 0.00000 0.00000 -0.00059
30 4YZ 0.01633 0.00033 -0.00033 0.00059 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.83771 1.83771 2.24851 2.24851 2.72087
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
2 2S 0.00000 0.00000 0.00000 0.00000 0.32367
3 2PX 0.00446 0.28423 0.00000 0.00000 0.00000
4 2PY 0.28423 -0.00446 0.00000 0.00000 -0.00031
5 2PZ -0.00026 0.00000 0.00000 0.00000 -0.34341
6 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
7 3PX -0.00104 -0.06639 0.00000 0.00000 0.00000
8 3PY -0.06639 0.00104 0.00000 0.00000 0.00050
9 3PZ 0.00006 0.00000 0.00000 0.00000 0.55195
10 4XX 0.00000 0.00000 0.67222 0.00001 0.66727
11 4YY 0.00093 -0.00001 -0.67222 -0.00001 0.66726
12 4ZZ -0.00093 0.00001 0.00000 0.00000 -0.55102
13 4XY 0.00001 0.00053 -0.00001 0.77621 0.00000
14 4XZ 0.00934 0.59573 0.00000 -0.00070 0.00000
15 4YZ 0.59573 -0.00934 0.00070 0.00000 -0.00126
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12343
17 2S 0.00000 0.00000 0.00000 0.00000 0.32367
18 2PX 0.00446 0.28423 0.00000 0.00000 0.00000
19 2PY 0.28423 -0.00446 0.00000 0.00000 0.00031
20 2PZ -0.00026 0.00000 0.00000 0.00000 0.34341
21 3S 0.00000 0.00000 0.00000 0.00000 -0.51979
22 3PX -0.00104 -0.06639 0.00000 0.00000 0.00000
23 3PY -0.06639 0.00104 0.00000 0.00000 -0.00050
24 3PZ 0.00006 0.00000 0.00000 0.00000 -0.55195
25 4XX 0.00000 0.00000 -0.67222 -0.00001 0.66727
26 4YY -0.00093 0.00001 0.67222 0.00001 0.66726
27 4ZZ 0.00093 -0.00001 0.00000 0.00000 -0.55102
28 4XY -0.00001 -0.00053 0.00001 -0.77621 0.00000
29 4XZ -0.00934 -0.59573 0.00000 0.00070 0.00000
30 4YZ -0.59573 0.00934 -0.00070 0.00000 -0.00126
26 27 28 29 30
V V V V V
Eigenvalues -- 2.92678 2.92678 3.19407 3.67604 3.97569
1 1 N 1S 0.00000 0.00000 -0.00714 -0.24551 -0.34792
2 2S 0.00000 0.00000 0.43839 1.28253 0.58082
3 2PX 0.15611 -0.18089 0.00000 0.00000 0.00000
4 2PY -0.18089 -0.15611 -0.00098 -0.00013 0.00039
5 2PZ 0.00016 0.00014 -1.08966 -0.13931 0.42982
6 3S 0.00000 0.00000 3.08744 0.80100 3.74816
7 3PX 0.30006 -0.34771 0.00000 0.00000 0.00000
8 3PY -0.34771 -0.30006 -0.00148 0.00005 -0.00104
9 3PZ 0.00031 0.00027 -1.64806 0.05131 -1.16230
10 4XX 0.00000 0.00000 -0.50574 -0.79351 -1.06885
11 4YY 0.00129 0.00112 -0.50574 -0.79351 -1.06885
12 4ZZ -0.00129 -0.00112 1.32073 -1.08293 -1.20955
13 4XY -0.00064 0.00075 0.00000 0.00000 0.00000
14 4XZ -0.71750 0.83143 0.00000 0.00000 0.00000
15 4YZ 0.83143 0.71750 0.00189 -0.00030 -0.00015
16 2 N 1S 0.00000 0.00000 0.00714 -0.24551 0.34792
17 2S 0.00000 0.00000 -0.43839 1.28253 -0.58082
18 2PX -0.15611 0.18089 0.00000 0.00000 0.00000
19 2PY 0.18089 0.15611 -0.00098 0.00013 0.00039
20 2PZ -0.00016 -0.00014 -1.08966 0.13931 0.42982
21 3S 0.00000 0.00000 -3.08744 0.80100 -3.74816
22 3PX -0.30006 0.34771 0.00000 0.00000 0.00000
23 3PY 0.34771 0.30006 -0.00148 -0.00005 -0.00104
24 3PZ -0.00031 -0.00027 -1.64806 -0.05131 -1.16230
25 4XX 0.00000 0.00000 0.50574 -0.79351 1.06885
26 4YY 0.00129 0.00112 0.50574 -0.79351 1.06885
27 4ZZ -0.00129 -0.00112 -1.32073 -1.08293 1.20955
28 4XY -0.00064 0.00075 0.00000 0.00000 0.00000
29 4XZ -0.71750 0.83143 0.00000 0.00000 0.00000
30 4YZ 0.83143 0.71750 -0.00189 -0.00030 0.00015
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.17065 0.49947
3 2PX 0.00000 0.00000 0.41462
4 2PY -0.00004 0.00007 0.00000 0.41462
5 2PZ -0.04715 0.08153 0.00000 0.00018 0.61057
6 3S -0.24381 0.52014 0.00000 0.00037 0.40997
7 3PX 0.00000 0.00000 0.21506 0.00000 0.00000
8 3PY -0.00003 0.00005 0.00000 0.21506 0.00001
9 3PZ -0.03210 0.06069 0.00000 0.00001 0.23113
10 4XX -0.00450 -0.00926 0.00000 0.00001 0.00959
11 4YY -0.00450 -0.00926 0.00000 -0.00005 0.00959
12 4ZZ -0.00224 -0.00570 0.00000 0.00001 -0.04841
13 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03619 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03619 -0.00003
16 2 N 1S 0.01087 -0.01860 0.00000 0.00007 0.07932
17 2S -0.01860 0.02368 0.00000 -0.00017 -0.18586
18 2PX 0.00000 0.00000 0.35524 0.00000 0.00000
19 2PY -0.00007 0.00017 0.00000 0.35524 -0.00068
20 2PZ -0.07932 0.18586 0.00000 -0.00068 -0.40016
21 3S 0.05115 -0.14398 0.00000 0.00002 0.02324
22 3PX 0.00000 0.00000 0.19670 0.00000 0.00000
23 3PY -0.00001 0.00003 0.00000 0.19670 -0.00032
24 3PZ -0.00954 0.02907 0.00000 -0.00032 -0.16401
25 4XX 0.00348 -0.00747 0.00000 0.00001 0.00880
26 4YY 0.00348 -0.00747 0.00000 0.00007 0.00880
27 4ZZ -0.01393 0.02682 0.00000 -0.00008 -0.02831
28 4XY 0.00000 0.00000 0.00003 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03681 0.00000 0.00000
30 4YZ -0.00002 0.00004 0.00000 0.03681 -0.00007
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00000 0.12036
8 3PY 0.00018 0.00000 0.12036
9 3PZ 0.19562 0.00000 -0.00001 0.10961
10 4XX 0.00097 0.00000 0.00000 0.00305 0.00432
11 4YY 0.00097 0.00000 -0.00003 0.00305 -0.00077
12 4ZZ -0.03375 0.00000 0.00002 -0.01429 -0.00195
13 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01909 0.00000 0.00000 0.00000
15 4YZ -0.00004 0.00000 -0.01909 0.00000 0.00000
16 2 N 1S 0.05115 0.00000 0.00001 0.00954 0.00348
17 2S -0.14398 0.00000 -0.00003 -0.02907 -0.00747
18 2PX 0.00000 0.19670 0.00000 0.00000 0.00000
19 2PY -0.00002 0.00000 0.19670 -0.00032 -0.00001
20 2PZ -0.02324 0.00000 -0.00032 -0.16401 -0.00880
21 3S -0.19917 0.00000 0.00005 0.05990 -0.00246
22 3PX 0.00000 0.11053 0.00000 0.00000 0.00000
23 3PY -0.00005 0.00000 0.11053 -0.00016 0.00000
24 3PZ -0.05990 0.00000 -0.00016 -0.07231 -0.00186
25 4XX -0.00246 0.00000 0.00000 0.00186 0.00118
26 4YY -0.00246 0.00000 0.00003 0.00186 -0.00036
27 4ZZ 0.01428 0.00000 -0.00004 -0.01166 -0.00103
28 4XY 0.00000 0.00002 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01999 0.00000 0.00000 0.00000
30 4YZ 0.00002 0.00000 0.01999 -0.00003 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00195 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00348 -0.01393 0.00000 0.00000 -0.00002
17 2S -0.00747 0.02682 0.00000 0.00000 0.00004
18 2PX 0.00000 0.00000 -0.00003 -0.03681 0.00000
19 2PY -0.00007 0.00008 0.00000 0.00000 -0.03681
20 2PZ -0.00880 0.02831 0.00000 0.00000 0.00007
21 3S -0.00246 0.01428 0.00000 0.00000 0.00002
22 3PX 0.00000 0.00000 -0.00002 -0.01999 0.00000
23 3PY -0.00003 0.00004 0.00000 0.00000 -0.01999
24 3PZ -0.00186 0.01166 0.00000 0.00000 0.00003
25 4XX -0.00036 -0.00103 0.00000 0.00000 0.00000
26 4YY 0.00118 -0.00103 0.00000 0.00000 -0.00001
27 4ZZ -0.00103 0.00142 0.00000 0.00000 0.00001
28 4XY 0.00000 0.00000 0.00103 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00387 0.00000
30 4YZ -0.00001 0.00001 0.00000 0.00000 -0.00387
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.17065 0.49947
18 2PX 0.00000 0.00000 0.41462
19 2PY 0.00004 -0.00007 0.00000 0.41462
20 2PZ 0.04715 -0.08153 0.00000 0.00018 0.61057
21 3S -0.24381 0.52014 0.00000 -0.00037 -0.40997
22 3PX 0.00000 0.00000 0.21506 0.00000 0.00000
23 3PY 0.00003 -0.00005 0.00000 0.21506 0.00001
24 3PZ 0.03210 -0.06069 0.00000 0.00001 0.23113
25 4XX -0.00450 -0.00926 0.00000 -0.00001 -0.00959
26 4YY -0.00450 -0.00926 0.00000 0.00005 -0.00959
27 4ZZ -0.00224 -0.00570 0.00000 -0.00001 0.04841
28 4XY 0.00000 0.00000 0.00003 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03619 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03619 0.00003
21 22 23 24 25
21 3S 0.80646
22 3PX 0.00000 0.12036
23 3PY -0.00018 0.00000 0.12036
24 3PZ -0.19562 0.00000 -0.00001 0.10961
25 4XX 0.00097 0.00000 0.00000 -0.00305 0.00432
26 4YY 0.00097 0.00000 0.00003 -0.00305 -0.00077
27 4ZZ -0.03375 0.00000 -0.00002 0.01429 -0.00195
28 4XY 0.00000 0.00002 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01909 0.00000 0.00000 0.00000
30 4YZ -0.00004 0.00000 0.01909 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00195 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08017
2 2S -0.03792 0.49947
3 2PX 0.00000 0.00000 0.41462
4 2PY 0.00000 0.00000 0.00000 0.41462
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
6 3S -0.04190 0.40337 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
10 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
11 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
12 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00040 0.00000 0.00000 -0.00369
17 2S -0.00040 0.00506 0.00000 0.00000 0.05418
18 2PX 0.00000 0.00000 0.04308 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04308 0.00000
20 2PZ -0.00369 0.05418 0.00000 0.00000 0.13513
21 3S 0.00354 -0.05418 0.00000 0.00000 -0.00551
22 3PX 0.00000 0.00000 0.04812 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04812 0.00000
24 3PZ -0.00124 0.01635 0.00000 0.00000 0.02020
25 4XX 0.00001 -0.00087 0.00000 0.00000 -0.00132
26 4YY 0.00001 -0.00087 0.00000 0.00000 -0.00132
27 4ZZ -0.00161 0.01237 0.00000 0.00000 0.01242
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01035 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01035 0.00000
6 7 8 9 10
6 3S 0.80646
7 3PX 0.00000 0.12036
8 3PY 0.00000 0.00000 0.12036
9 3PZ 0.00000 0.00000 0.00000 0.10961
10 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
11 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
12 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00354 0.00000 0.00000 -0.00124 0.00001
17 2S -0.05418 0.00000 0.00000 0.01635 -0.00087
18 2PX 0.00000 0.04812 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04812 0.00000 0.00000
20 2PZ -0.00551 0.00000 0.00000 0.02020 -0.00132
21 3S -0.12455 0.00000 0.00000 -0.03629 -0.00079
22 3PX 0.00000 0.06912 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06912 0.00000 0.00000
24 3PZ -0.03629 0.00000 0.00000 -0.00276 -0.00091
25 4XX -0.00079 0.00000 0.00000 -0.00091 0.00020
26 4YY -0.00079 0.00000 0.00000 -0.00091 -0.00002
27 4ZZ 0.00635 0.00000 0.00000 0.00492 -0.00027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00449 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00449 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00065 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00001 -0.00161 0.00000 0.00000 0.00000
17 2S -0.00087 0.01237 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01035 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01035
20 2PZ -0.00132 0.01242 0.00000 0.00000 0.00000
21 3S -0.00079 0.00635 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00449 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00449
24 3PZ -0.00091 0.00492 0.00000 0.00000 0.00000
25 4XX -0.00002 -0.00027 0.00000 0.00000 0.00000
26 4YY 0.00020 -0.00027 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00068 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00017 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168
16 17 18 19 20
16 2 N 1S 2.08017
17 2S -0.03792 0.49947
18 2PX 0.00000 0.00000 0.41462
19 2PY 0.00000 0.00000 0.00000 0.41462
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61057
21 3S -0.04190 0.40337 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11168 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11168 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12002
25 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
26 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
27 4ZZ -0.00011 -0.00362 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.80646
22 3PX 0.00000 0.12036
23 3PY 0.00000 0.00000 0.12036
24 3PZ 0.00000 0.00000 0.00000 0.10961
25 4XX 0.00065 0.00000 0.00000 0.00000 0.00432
26 4YY 0.00065 0.00000 0.00000 0.00000 -0.00026
27 4ZZ -0.02262 0.00000 0.00000 0.00000 -0.00065
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00065 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Gross orbital populations:
1
1 1 N 1S 1.99639
2 2S 0.88115
3 2PX 0.62784
4 2PY 0.62784
5 2PZ 0.94067
6 3S 0.93439
7 3PX 0.35377
8 3PY 0.35377
9 3PZ 0.22899
10 4XX -0.00602
11 4YY -0.00602
12 4ZZ 0.01608
13 4XY 0.00357
14 4XZ 0.02379
15 4YZ 0.02379
16 2 N 1S 1.99639
17 2S 0.88115
18 2PX 0.62784
19 2PY 0.62784
20 2PZ 0.94067
21 3S 0.93439
22 3PX 0.35377
23 3PY 0.35377
24 3PZ 0.22899
25 4XX -0.00602
26 4YY -0.00602
27 4ZZ 0.01608
28 4XY 0.00357
29 4XZ 0.02379
30 4YZ 0.02379
Condensed to atoms (all electrons):
1 2
1 N 6.468106 0.531894
2 N 0.531894 6.468106
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.3997
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1522 YY= -10.1522 ZZ= -11.8437
XY= 0.0000 XZ= 0.0000 YZ= -0.0015
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5638 YY= 0.5638 ZZ= -1.1277
XY= 0.0000 XZ= 0.0000 YZ= -0.0015
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0152 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0051 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0059
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.1792 YYYY= -8.1793 ZZZZ= -31.6949 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0095 ZZZX= 0.0000
ZZZY= -0.0117 XXYY= -2.7264 XXZZ= -6.2377 YYZZ= -6.2377
XXYZ= -0.0032 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.328564229356D+01 E-N=-3.023255452088D+02 KE= 1.088248921924D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.701543 22.073663
2 O -15.698427 22.107999
3 O -1.462147 2.473039
4 O -0.781401 2.291783
5 O -0.628692 2.011214
6 O -0.605113 1.606385
7 O -0.605113 1.606385
8 V 0.162121 1.761821
9 V 0.162121 1.761821
10 V 0.579798 1.444255
11 V 0.778505 1.455236
12 V 0.837664 2.056732
13 V 0.840807 2.405229
14 V 0.840807 2.405229
15 V 1.011263 2.970485
16 V 1.011263 2.970485
17 V 1.050948 3.246990
18 V 1.470547 3.067994
19 V 1.722694 2.593986
20 V 1.722694 2.593986
21 V 1.837714 3.014725
22 V 1.837714 3.014725
23 V 2.248511 3.090479
24 V 2.248511 3.090479
25 V 2.720870 4.082975
26 V 2.926785 3.933274
27 V 2.926785 3.933274
28 V 3.194068 5.979110
29 V 3.676044 8.534066
30 V 3.975687 9.624901
Total kinetic energy from orbitals= 1.083409362934D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 -0.000000005 -0.000005737
2 7 0.000000000 0.000000005 0.000005737
-------------------------------------------------------------------
Cartesian Forces: Max 0.000005737 RMS 0.000003312
NDeriv= 6 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1.
Skip step-back as it is equivalent to step-up.
Standard basis: 6-31G(d,p) (6D, 7F)
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.2647592149 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.66D-03 NBF= 30
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000000 0.000945
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Keep R1 ints in memory in canonical form, NReq=957139.
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.
SCF Done: E(RHF) = -108.939604574 A.U. after 6 cycles
NFock= 6 Conv=0.25D-08 -V/T= 2.0056
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 805134781
LASXX= 46055 LTotXX= 46055 LenRXX= 46055
LTotAB= 51055 MaxLAS= 65100 LenRXY= 65100
NonZer= 92110 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 5186866 Total= 6083941
MaxDsk= 1342177280 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1495124384D-01 E2= -0.4206934803D-01
alpha-beta T2 = 0.8203090947D-01 E2= -0.2309221620D+00
beta-beta T2 = 0.1495124384D-01 E2= -0.4206934803D-01
ANorm= 0.1054482526D+01
E2 = -0.3150608581D+00 EUMP2 = -0.10925466543198D+03
Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61939595D-02
E3= 0.71432586D-02 EUMP3= -0.10924752217D+03
E4(DQ)= -0.53307137D-02 UMP4(DQ)= -0.10925285289D+03
E4(SDQ)= -0.99712523D-02 UMP4(SDQ)= -0.10925749343D+03
DE(Corr)= -0.30154666 E(Corr)= -109.24115123
NORM(A)= 0.10507705D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31437333 E(CORR)= -109.25397790 Delta=-1.28D-02
NORM(A)= 0.10567028D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31510765 E(CORR)= -109.25471223 Delta=-7.34D-04
NORM(A)= 0.10579016D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31606545 E(CORR)= -109.25567002 Delta=-9.58D-04
NORM(A)= 0.10582916D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31617984 E(CORR)= -109.25578442 Delta=-1.14D-04
NORM(A)= 0.10583122D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618626 E(CORR)= -109.25579084 Delta=-6.42D-06
NORM(A)= 0.10583099D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618648 E(CORR)= -109.25579106 Delta=-2.22D-07
NORM(A)= 0.10583118D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618638 E(CORR)= -109.25579095 Delta= 1.08D-07
NORM(A)= 0.10583114D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618646 E(CORR)= -109.25579104 Delta=-8.68D-08
NORM(A)= 0.10583115D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618643 E(CORR)= -109.25579101 Delta= 2.96D-08
NORM(A)= 0.10583115D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31618643 E(CORR)= -109.25579101 Delta=-4.82D-10
NORM(A)= 0.10583115D+01
Largest amplitude= 6.34D-02
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30675421D+00 E(Z)= -0.10924635878D+03
NORM(A)= 0.10583116D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30675425D+00 E(Z)= -0.10924635883D+03
NORM(A)= 0.10583117D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30675425D+00 E(Z)= -0.10924635883D+03
NORM(A)= 0.10583116D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30675425D+00 E(Z)= -0.10924635882D+03
NORM(A)= 0.10583117D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30675425D+00 E(Z)= -0.10924635883D+03
NORM(A)= 0.10535875D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30558771D+00 E(Z)= -0.10924519228D+03
NORM(A)= 0.10535940D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30558841D+00 E(Z)= -0.10924519298D+03
NORM(A)= 0.10535988D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30559002D+00 E(Z)= -0.10924519460D+03
NORM(A)= 0.10536004D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30559030D+00 E(Z)= -0.10924519488D+03
NORM(A)= 0.10536004D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30559040D+00 E(Z)= -0.10924519497D+03
NORM(A)= 0.10536005D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30559040D+00 E(Z)= -0.10924519497D+03
NORM(A)= 0.10536005D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=939831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.64D-03 Max=4.56D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=9.45D-04 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.47D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-06 Max=8.23D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.66D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-09 Max=2.63D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-10 Max=1.50D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-11 Max=1.36D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the QCI/CC density.
**********************************************************************
Alpha occ. eigenvalues -- -15.70185 -15.69875 -1.46141 -0.78172 -0.62861
Alpha occ. eigenvalues -- -0.60470 -0.60470
Alpha virt. eigenvalues -- 0.16160 0.16160 0.57944 0.77877 0.83765
Alpha virt. eigenvalues -- 0.84107 0.84107 1.01105 1.01105 1.04974
Alpha virt. eigenvalues -- 1.46935 1.72301 1.72301 1.83674 1.83674
Alpha virt. eigenvalues -- 2.24785 2.24785 2.72001 2.92570 2.92570
Alpha virt. eigenvalues -- 3.19192 3.67579 3.97482
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.70185 -15.69875 -1.46141 -0.78172 -0.62861
1 1 N 1S 0.70344 0.70397 -0.15803 -0.14698 -0.05553
2 2S 0.01679 0.01705 0.33775 0.33529 0.10724
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00139 -0.00221 -0.21614 0.21815 0.45906
6 3S 0.00026 -0.00115 0.18904 0.48635 0.32909
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00044 -0.03531 0.07809 0.20466
10 4XX -0.00262 -0.00255 -0.01122 0.00139 0.00639
11 4YY -0.00262 -0.00255 -0.01122 0.00139 0.00639
12 4ZZ -0.00209 -0.00070 0.03046 -0.01766 -0.03014
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70344 -0.70397 -0.15803 0.14698 -0.05553
17 2S 0.01679 -0.01705 0.33775 -0.33529 0.10724
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00139 -0.00221 0.21614 0.21815 -0.45906
21 3S 0.00026 0.00115 0.18904 -0.48635 0.32909
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00044 0.03531 0.07809 -0.20466
25 4XX -0.00262 0.00255 -0.01122 -0.00139 0.00639
26 4YY -0.00262 0.00255 -0.01122 -0.00139 0.00639
27 4ZZ -0.00209 0.00070 0.03046 0.01766 -0.03014
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.60470 -0.60470 0.16160 0.16160 0.57944
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09405
2 2S 0.00000 0.00000 0.00000 0.00000 0.20528
3 2PX 0.40995 -0.13696 0.20375 0.38518 0.00000
4 2PY 0.13696 0.40995 0.38518 -0.20375 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07625
6 3S 0.00000 0.00000 0.00000 0.00000 3.93027
7 3PX 0.23970 -0.08008 0.31116 0.58824 0.00000
8 3PY 0.08008 0.23970 0.58824 -0.31116 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.66505
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00152
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00152
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.08078
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.04483 0.01498 0.00631 0.01194 0.00000
15 4YZ -0.01498 -0.04483 0.01194 -0.00631 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09405
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20528
18 2PX 0.40995 -0.13696 -0.20375 -0.38518 0.00000
19 2PY 0.13696 0.40995 -0.38518 0.20375 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07625
21 3S 0.00000 0.00000 0.00000 0.00000 -3.93027
22 3PX 0.23970 -0.08008 -0.31116 -0.58824 0.00000
23 3PY 0.08008 0.23970 -0.58824 0.31116 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.66505
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00152
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00152
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08078
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.04483 -0.01498 0.00631 0.01194 0.00000
30 4YZ 0.01498 0.04483 0.01194 -0.00631 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.77877 0.83765 0.84107 0.84107 1.01105
1 1 N 1S 0.02912 0.00926 0.00000 0.00000 0.00000
2 2S 0.57254 -0.62777 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.15810 0.61904 0.07102
4 2PY 0.00000 0.00000 0.61904 -0.15810 -0.72248
5 2PZ -0.30243 -0.43278 0.00000 0.00000 0.00000
6 3S -0.49961 0.98545 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.15348 -0.60098 -0.11348
8 3PY 0.00000 0.00000 -0.60098 0.15348 1.15439
9 3PZ 0.80772 0.52579 0.00000 0.00000 0.00000
10 4XX 0.08218 -0.15491 0.00000 0.00000 0.00000
11 4YY 0.08218 -0.15491 0.00000 0.00000 0.00000
12 4ZZ 0.18692 -0.15314 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02490 -0.09750 0.00645
15 4YZ 0.00000 0.00000 -0.09750 0.02490 -0.06563
16 2 N 1S 0.02912 0.00926 0.00000 0.00000 0.00000
17 2S 0.57254 -0.62777 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.15810 0.61904 -0.07102
19 2PY 0.00000 0.00000 0.61904 -0.15810 0.72248
20 2PZ 0.30243 0.43278 0.00000 0.00000 0.00000
21 3S -0.49961 0.98545 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 -0.15348 -0.60098 0.11348
23 3PY 0.00000 0.00000 -0.60098 0.15348 -1.15439
24 3PZ -0.80772 -0.52579 0.00000 0.00000 0.00000
25 4XX 0.08218 -0.15491 0.00000 0.00000 0.00000
26 4YY 0.08218 -0.15491 0.00000 0.00000 0.00000
27 4ZZ 0.18692 -0.15314 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.02490 0.09750 0.00645
30 4YZ 0.00000 0.00000 0.09750 -0.02490 -0.06563
16 17 18 19 20
V V V V V
Eigenvalues -- 1.01105 1.04974 1.46935 1.72301 1.72301
1 1 N 1S 0.00000 -0.07866 -0.01853 0.00000 0.00000
2 2S 0.00000 -0.36193 -1.22695 0.00000 0.00000
3 2PX -0.72248 0.00000 0.00000 0.00000 0.00000
4 2PY -0.07102 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.66185 0.33568 0.00000 0.00000
6 3S 0.00000 2.08004 6.56626 0.00000 0.00000
7 3PX 1.15439 0.00000 0.00000 0.00000 0.00000
8 3PY 0.11348 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.39514 -3.01388 0.00000 0.00000
10 4XX 0.00000 -0.03966 -0.25873 0.56624 0.00087
11 4YY 0.00000 -0.03966 -0.25873 -0.56624 -0.00087
12 4ZZ 0.00000 -0.35780 0.05862 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 -0.00100 0.65384
14 4XZ -0.06563 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.00645 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.07866 0.01853 0.00000 0.00000
17 2S 0.00000 0.36193 1.22695 0.00000 0.00000
18 2PX 0.72248 0.00000 0.00000 0.00000 0.00000
19 2PY 0.07102 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.66185 0.33568 0.00000 0.00000
21 3S 0.00000 -2.08004 -6.56626 0.00000 0.00000
22 3PX -1.15439 0.00000 0.00000 0.00000 0.00000
23 3PY -0.11348 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.39514 -3.01388 0.00000 0.00000
25 4XX 0.00000 0.03966 0.25873 0.56624 0.00087
26 4YY 0.00000 0.03966 0.25873 -0.56624 -0.00087
27 4ZZ 0.00000 0.35780 -0.05862 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 -0.00100 0.65384
29 4XZ -0.06563 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.00645 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.83674 1.83674 2.24785 2.24785 2.72001
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12296
2 2S 0.00000 0.00000 0.00000 0.00000 0.32371
3 2PX 0.14012 0.24678 0.00000 0.00000 0.00000
4 2PY 0.24678 -0.14012 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34386
6 3S 0.00000 0.00000 0.00000 0.00000 -0.51904
7 3PX -0.03266 -0.05752 0.00000 0.00000 0.00000
8 3PY -0.05752 0.03266 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.55112
10 4XX 0.00000 0.00000 0.67200 -0.00056 0.66649
11 4YY 0.00000 0.00000 -0.67200 0.00056 0.66649
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55104
13 4XY 0.00000 0.00000 0.00065 0.77596 0.00000
14 4XZ 0.29418 0.51812 0.00000 0.00000 0.00000
15 4YZ 0.51812 -0.29418 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12296
17 2S 0.00000 0.00000 0.00000 0.00000 0.32371
18 2PX 0.14012 0.24678 0.00000 0.00000 0.00000
19 2PY 0.24678 -0.14012 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34386
21 3S 0.00000 0.00000 0.00000 0.00000 -0.51904
22 3PX -0.03266 -0.05752 0.00000 0.00000 0.00000
23 3PY -0.05752 0.03266 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.55112
25 4XX 0.00000 0.00000 -0.67200 0.00056 0.66649
26 4YY 0.00000 0.00000 0.67200 -0.00056 0.66649
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55104
28 4XY 0.00000 0.00000 -0.00065 -0.77596 0.00000
29 4XZ -0.29418 -0.51812 0.00000 0.00000 0.00000
30 4YZ -0.51812 0.29418 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.92570 2.92570 3.19192 3.67579 3.97482
1 1 N 1S 0.00000 0.00000 -0.00747 -0.24584 -0.34767
2 2S 0.00000 0.00000 0.43382 1.28133 0.58243
3 2PX -0.15578 -0.17932 0.00000 0.00000 0.00000
4 2PY -0.17932 0.15578 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08680 -0.13916 0.42889
6 3S 0.00000 0.00000 3.08531 0.80160 3.74041
7 3PX -0.30081 -0.34627 0.00000 0.00000 0.00000
8 3PY -0.34627 0.30081 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.64833 0.05067 -1.15978
10 4XX 0.00000 0.00000 -0.50554 -0.79429 -1.06873
11 4YY 0.00000 0.00000 -0.50554 -0.79429 -1.06873
12 4ZZ 0.00000 0.00000 1.32097 -1.08148 -1.20939
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.71954 0.82826 0.00000 0.00000 0.00000
15 4YZ 0.82826 -0.71954 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00747 -0.24584 0.34767
17 2S 0.00000 0.00000 -0.43382 1.28133 -0.58243
18 2PX 0.15578 0.17932 0.00000 0.00000 0.00000
19 2PY 0.17932 -0.15578 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08680 0.13916 0.42889
21 3S 0.00000 0.00000 -3.08531 0.80160 -3.74041
22 3PX 0.30081 0.34627 0.00000 0.00000 0.00000
23 3PY 0.34627 -0.30081 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.64833 -0.05067 -1.15978
25 4XX 0.00000 0.00000 0.50554 -0.79429 1.06873
26 4YY 0.00000 0.00000 0.50554 -0.79429 1.06873
27 4ZZ 0.00000 0.00000 -1.32097 -1.08148 1.20939
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.71954 0.82826 0.00000 0.00000 0.00000
30 4YZ 0.82826 -0.71954 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08015
2 2S -0.17069 0.49970
3 2PX 0.00000 0.00000 0.41455
4 2PY 0.00000 0.00000 0.00000 0.41455
5 2PZ -0.04721 0.08159 0.00000 0.00000 0.61025
6 3S -0.24387 0.52035 0.00000 0.00000 0.40956
7 3PX 0.00000 0.00000 0.21521 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21521 0.00000
9 3PZ -0.03208 0.06064 0.00000 0.00000 0.23118
10 4XX -0.00450 -0.00926 0.00000 0.00000 0.00955
11 4YY -0.00450 -0.00926 0.00000 0.00000 0.00955
12 4ZZ -0.00224 -0.00572 0.00000 0.00000 -0.04839
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03616 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03616 0.00000
16 2 N 1S 0.01082 -0.01849 0.00000 0.00000 0.07913
17 2S -0.01849 0.02350 0.00000 0.00000 -0.18564
18 2PX 0.00000 0.00000 0.35509 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35509 0.00000
20 2PZ -0.07913 0.18564 0.00000 0.00000 -0.40017
21 3S 0.05112 -0.14394 0.00000 0.00000 0.02334
22 3PX 0.00000 0.00000 0.19681 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19681 0.00000
24 3PZ -0.00950 0.02902 0.00000 0.00000 -0.16419
25 4XX 0.00347 -0.00746 0.00000 0.00000 0.00878
26 4YY 0.00347 -0.00746 0.00000 0.00000 0.00878
27 4ZZ -0.01392 0.02683 0.00000 0.00000 -0.02830
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03678 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03678 0.00000
6 7 8 9 10
6 3S 0.80623
7 3PX 0.00000 0.12055
8 3PY 0.00000 0.00000 0.12055
9 3PZ 0.19548 0.00000 0.00000 0.10966
10 4XX 0.00096 0.00000 0.00000 0.00304 0.00431
11 4YY 0.00096 0.00000 0.00000 0.00304 -0.00077
12 4ZZ -0.03373 0.00000 0.00000 -0.01429 -0.00194
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01909 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01909 0.00000 0.00000
16 2 N 1S 0.05112 0.00000 0.00000 0.00950 0.00347
17 2S -0.14394 0.00000 0.00000 -0.02902 -0.00746
18 2PX 0.00000 0.19681 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.19681 0.00000 0.00000
20 2PZ -0.02334 0.00000 0.00000 -0.16419 -0.00878
21 3S -0.19905 0.00000 0.00000 0.05997 -0.00247
22 3PX 0.00000 0.11070 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.11070 0.00000 0.00000
24 3PZ -0.05997 0.00000 0.00000 -0.07245 -0.00186
25 4XX -0.00247 0.00000 0.00000 0.00186 0.00118
26 4YY -0.00247 0.00000 0.00000 0.00186 -0.00036
27 4ZZ 0.01430 0.00000 0.00000 -0.01167 -0.00103
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01999 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01999 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00431
12 4ZZ -0.00194 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00347 -0.01392 0.00000 0.00000 0.00000
17 2S -0.00746 0.02683 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03678 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03678
20 2PZ -0.00878 0.02830 0.00000 0.00000 0.00000
21 3S -0.00247 0.01430 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01999 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01999
24 3PZ -0.00186 0.01167 0.00000 0.00000 0.00000
25 4XX -0.00036 -0.00103 0.00000 0.00000 0.00000
26 4YY 0.00118 -0.00103 0.00000 0.00000 0.00000
27 4ZZ -0.00103 0.00142 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00103 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00387 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00387
16 17 18 19 20
16 2 N 1S 2.08015
17 2S -0.17069 0.49970
18 2PX 0.00000 0.00000 0.41455
19 2PY 0.00000 0.00000 0.00000 0.41455
20 2PZ 0.04721 -0.08159 0.00000 0.00000 0.61025
21 3S -0.24387 0.52035 0.00000 0.00000 -0.40956
22 3PX 0.00000 0.00000 0.21521 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21521 0.00000
24 3PZ 0.03208 -0.06064 0.00000 0.00000 0.23118
25 4XX -0.00450 -0.00926 0.00000 0.00000 -0.00955
26 4YY -0.00450 -0.00926 0.00000 0.00000 -0.00955
27 4ZZ -0.00224 -0.00572 0.00000 0.00000 0.04839
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03616 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03616 0.00000
21 22 23 24 25
21 3S 0.80623
22 3PX 0.00000 0.12055
23 3PY 0.00000 0.00000 0.12055
24 3PZ -0.19548 0.00000 0.00000 0.10966
25 4XX 0.00096 0.00000 0.00000 -0.00304 0.00431
26 4YY 0.00096 0.00000 0.00000 -0.00304 -0.00077
27 4ZZ -0.03373 0.00000 0.00000 0.01429 -0.00194
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01909 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01909 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00431
27 4ZZ -0.00194 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08015
2 2S -0.03793 0.49970
3 2PX 0.00000 0.00000 0.41455
4 2PY 0.00000 0.00000 0.00000 0.41455
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61025
6 3S -0.04191 0.40354 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11176 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11176 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12005
10 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
11 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
12 4ZZ -0.00011 -0.00364 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00040 0.00000 0.00000 -0.00367
17 2S -0.00040 0.00500 0.00000 0.00000 0.05400
18 2PX 0.00000 0.00000 0.04291 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04291 0.00000
20 2PZ -0.00367 0.05400 0.00000 0.00000 0.13497
21 3S 0.00354 -0.05410 0.00000 0.00000 -0.00553
22 3PX 0.00000 0.00000 0.04808 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04808 0.00000
24 3PZ -0.00123 0.01632 0.00000 0.00000 0.02031
25 4XX 0.00001 -0.00086 0.00000 0.00000 -0.00132
26 4YY 0.00001 -0.00086 0.00000 0.00000 -0.00132
27 4ZZ -0.00160 0.01236 0.00000 0.00000 0.01241
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01031 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01031 0.00000
6 7 8 9 10
6 3S 0.80623
7 3PX 0.00000 0.12055
8 3PY 0.00000 0.00000 0.12055
9 3PZ 0.00000 0.00000 0.00000 0.10966
10 4XX 0.00064 0.00000 0.00000 0.00000 0.00431
11 4YY 0.00064 0.00000 0.00000 0.00000 -0.00026
12 4ZZ -0.02261 0.00000 0.00000 0.00000 -0.00065
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00354 0.00000 0.00000 -0.00123 0.00001
17 2S -0.05410 0.00000 0.00000 0.01632 -0.00086
18 2PX 0.00000 0.04808 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04808 0.00000 0.00000
20 2PZ -0.00553 0.00000 0.00000 0.02031 -0.00132
21 3S -0.12437 0.00000 0.00000 -0.03634 -0.00079
22 3PX 0.00000 0.06917 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06917 0.00000 0.00000
24 3PZ -0.03634 0.00000 0.00000 -0.00269 -0.00091
25 4XX -0.00079 0.00000 0.00000 -0.00091 0.00020
26 4YY -0.00079 0.00000 0.00000 -0.00091 -0.00002
27 4ZZ 0.00635 0.00000 0.00000 0.00493 -0.00027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00448 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00448 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00431
12 4ZZ -0.00065 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00728
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
16 2 N 1S 0.00001 -0.00160 0.00000 0.00000 0.00000
17 2S -0.00086 0.01236 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01031 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01031
20 2PZ -0.00132 0.01241 0.00000 0.00000 0.00000
21 3S -0.00079 0.00635 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00448 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00448
24 3PZ -0.00091 0.00493 0.00000 0.00000 0.00000
25 4XX -0.00002 -0.00027 0.00000 0.00000 0.00000
26 4YY 0.00020 -0.00027 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00068 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00017 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00167 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167
16 17 18 19 20
16 2 N 1S 2.08015
17 2S -0.03793 0.49970
18 2PX 0.00000 0.00000 0.41455
19 2PY 0.00000 0.00000 0.00000 0.41455
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61025
21 3S -0.04191 0.40354 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11176 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11176 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12005
25 4XX -0.00023 -0.00589 0.00000 0.00000 0.00000
26 4YY -0.00023 -0.00589 0.00000 0.00000 0.00000
27 4ZZ -0.00011 -0.00364 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.80623
22 3PX 0.00000 0.12055
23 3PY 0.00000 0.00000 0.12055
24 3PZ 0.00000 0.00000 0.00000 0.10966
25 4XX 0.00064 0.00000 0.00000 0.00000 0.00431
26 4YY 0.00064 0.00000 0.00000 0.00000 -0.00026
27 4ZZ -0.02261 0.00000 0.00000 0.00000 -0.00065
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00431
27 4ZZ -0.00065 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00728
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00728
Gross orbital populations:
1
1 1 N 1S 1.99639
2 2S 0.88134
3 2PX 0.62762
4 2PY 0.62762
5 2PZ 0.94015
6 3S 0.93450
7 3PX 0.35404
8 3PY 0.35404
9 3PZ 0.22919
10 4XX -0.00602
11 4YY -0.00602
12 4ZZ 0.01608
13 4XY 0.00357
14 4XZ 0.02375
15 4YZ 0.02375
16 2 N 1S 1.99639
17 2S 0.88134
18 2PX 0.62762
19 2PY 0.62762
20 2PZ 0.94015
21 3S 0.93450
22 3PX 0.35404
23 3PY 0.35404
24 3PZ 0.22919
25 4XX -0.00602
26 4YY -0.00602
27 4ZZ 0.01608
28 4XY 0.00357
29 4XZ 0.02375
30 4YZ 0.02375
Condensed to atoms (all electrons):
1 2
1 N 6.468698 0.531302
2 N 0.531302 6.468698
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.4326
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1551 YY= -10.1551 ZZ= -11.8448
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5632 YY= 0.5632 ZZ= -1.1265
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0178 XYY= 0.0000
XXY= 0.0000 XXZ= -0.0051 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.0051 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.1837 YYYY= -8.1837 ZZZZ= -31.7344 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7279 XXZZ= -6.2448 YYZZ= -6.2448
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.326475921491D+01 E-N=-3.022800884587D+02 KE= 1.088195287637D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.701851 22.073873
2 O -15.698753 22.107995
3 O -1.461414 2.470555
4 O -0.781722 2.292168
5 O -0.628605 2.011239
6 O -0.604700 1.605771
7 O -0.604700 1.605771
8 V 0.161604 1.762328
9 V 0.161604 1.762328
10 V 0.579435 1.446465
11 V 0.778769 1.455530
12 V 0.837646 2.057513
13 V 0.841071 2.406679
14 V 0.841071 2.406679
15 V 1.011045 2.969619
16 V 1.011045 2.969619
17 V 1.049738 3.250138
18 V 1.469346 3.061827
19 V 1.723010 2.594176
20 V 1.723010 2.594176
21 V 1.836740 3.013040
22 V 1.836740 3.013040
23 V 2.247848 3.089888
24 V 2.247848 3.089888
25 V 2.720009 4.080290
26 V 2.925703 3.931290
27 V 2.925703 3.931290
28 V 3.191923 5.969419
29 V 3.675786 8.538652
30 V 3.974825 9.621342
Total kinetic energy from orbitals= 1.083347444197D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.002905212
2 7 0.000000000 0.000000000 0.002905212
-------------------------------------------------------------------
Cartesian Forces: Max 0.002905212 RMS 0.001677325
NDeriv= 6 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1.
Standard basis: 6-31G(d,p) (6D, 7F)
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.3065817090 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 4.62D-03 NBF= 30
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30
Initial guess from the checkpoint file: "C:\Users\mys18\Desktop\N2 and H2\MYS_n2_optf_pop.chk"
B after Tr= 0.000000 0.000000 -0.001890
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Keep R1 ints in memory in canonical form, NReq=957139.
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.
SCF Done: E(RHF) = -108.940054617 A.U. after 6 cycles
NFock= 6 Conv=0.50D-08 -V/T= 2.0055
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Range of M.O.s used for correlation: 3 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 805134781
LASXX= 46055 LTotXX= 46055 LenRXX= 46055
LTotAB= 51055 MaxLAS= 65100 LenRXY= 65100
NonZer= 92110 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 5186866 Total= 6083941
MaxDsk= 1342177280 SrtSym= F ITran= 4
JobTyp=0 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1488023163D-01 E2= -0.4197510150D-01
alpha-beta T2 = 0.8168621802D-01 E2= -0.2304955768D+00
beta-beta T2 = 0.1488023163D-01 E2= -0.4197510150D-01
ANorm= 0.1054251716D+01
E2 = -0.3144457798D+00 EUMP2 = -0.10925450039693D+03
Keep R2 and R3 ints in memory in canonical form, NReq=1037936.
Iterations= 50 Convergence= 0.100D-07
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61727026D-02
E3= 0.68858788D-02 EUMP3= -0.10924761452D+03
E4(DQ)= -0.52497067D-02 UMP4(DQ)= -0.10925286422D+03
E4(SDQ)= -0.98435025D-02 UMP4(SDQ)= -0.10925745802D+03
DE(Corr)= -0.30121287 E(Corr)= -109.24126748
NORM(A)= 0.10506387D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31392440 E(CORR)= -109.25397902 Delta=-1.27D-02
NORM(A)= 0.10565258D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31466889 E(CORR)= -109.25472351 Delta=-7.44D-04
NORM(A)= 0.10577110D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31561711 E(CORR)= -109.25567173 Delta=-9.48D-04
NORM(A)= 0.10580946D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31572992 E(CORR)= -109.25578454 Delta=-1.13D-04
NORM(A)= 0.10581148D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573623 E(CORR)= -109.25579085 Delta=-6.30D-06
NORM(A)= 0.10581125D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573644 E(CORR)= -109.25579106 Delta=-2.12D-07
NORM(A)= 0.10581144D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573634 E(CORR)= -109.25579095 Delta= 1.02D-07
NORM(A)= 0.10581140D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573642 E(CORR)= -109.25579104 Delta=-8.38D-08
NORM(A)= 0.10581141D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573639 E(CORR)= -109.25579101 Delta= 2.90D-08
NORM(A)= 0.10581140D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Corr)= -0.31573639 E(CORR)= -109.25579101 Delta=-3.66D-10
NORM(A)= 0.10581140D+01
Largest amplitude= 8.59D-02
Z-AMPLITUDE ITERATIONS
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30635205D+00 E(Z)= -0.10924640667D+03
NORM(A)= 0.10581142D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30635211D+00 E(Z)= -0.10924640672D+03
NORM(A)= 0.10581138D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30635200D+00 E(Z)= -0.10924640662D+03
NORM(A)= 0.10581145D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30635216D+00 E(Z)= -0.10924640678D+03
NORM(A)= 0.10581273D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30635516D+00 E(Z)= -0.10924640978D+03
NORM(A)= 0.10534210D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30517977D+00 E(Z)= -0.10924523439D+03
NORM(A)= 0.10534411D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519418D+00 E(Z)= -0.10924524880D+03
NORM(A)= 0.10534366D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519699D+00 E(Z)= -0.10924525161D+03
NORM(A)= 0.10534350D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519412D+00 E(Z)= -0.10924524874D+03
NORM(A)= 0.10534362D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519436D+00 E(Z)= -0.10924524897D+03
NORM(A)= 0.10534363D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519438D+00 E(Z)= -0.10924524900D+03
NORM(A)= 0.10534363D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 30
NAB= 15 NAA= 0 NBB= 0.
DE(Z) -0.30519439D+00 E(Z)= -0.10924524900D+03
NORM(A)= 0.10534363D+01
Discarding MO integrals.
IDoAtm=11
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=939831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1.
LinEq1: Iter= 0 NonCon= 1 RMS=7.61D-03 Max=5.39D-02 NDo= 1
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.65D-03 Max=1.49D-02 NDo= 1
LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.20D-03 NDo= 1
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-05 Max=1.85D-04 NDo= 1
LinEq1: Iter= 4 NonCon= 1 RMS=1.55D-06 Max=8.24D-06 NDo= 1
LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-07 Max=6.64D-07 NDo= 1
LinEq1: Iter= 6 NonCon= 1 RMS=5.33D-09 Max=2.59D-08 NDo= 1
LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-10 Max=1.46D-09 NDo= 1
LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-11 Max=1.33D-10 NDo= 1
Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the QCI/CC density.
**********************************************************************
Alpha occ. eigenvalues -- -15.70123 -15.69810 -1.46288 -0.78108 -0.62878
Alpha occ. eigenvalues -- -0.60553 -0.60553
Alpha virt. eigenvalues -- 0.16264 0.16264 0.58016 0.77824 0.83768
Alpha virt. eigenvalues -- 0.84054 0.84054 1.01148 1.01148 1.05216
Alpha virt. eigenvalues -- 1.47176 1.72238 1.72238 1.83869 1.83869
Alpha virt. eigenvalues -- 2.24918 2.24918 2.72173 2.92787 2.92787
Alpha virt. eigenvalues -- 3.19623 3.67630 3.97655
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.70123 -15.69810 -1.46288 -0.78108 -0.62878
1 1 N 1S 0.70343 0.70397 -0.15818 -0.14691 -0.05548
2 2S 0.01680 0.01707 0.33770 0.33497 0.10722
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00140 -0.00222 -0.21661 0.21853 0.45901
6 3S 0.00026 -0.00114 0.18857 0.48656 0.32945
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00044 0.00043 -0.03520 0.07829 0.20442
10 4XX -0.00263 -0.00255 -0.01126 0.00141 0.00642
11 4YY -0.00263 -0.00255 -0.01126 0.00141 0.00642
12 4ZZ -0.00209 -0.00069 0.03048 -0.01764 -0.03012
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70343 -0.70397 -0.15818 0.14691 -0.05548
17 2S 0.01680 -0.01707 0.33770 -0.33497 0.10722
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00140 -0.00222 0.21661 0.21853 -0.45901
21 3S 0.00026 0.00114 0.18857 -0.48656 0.32945
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00044 0.00043 0.03520 0.07829 -0.20442
25 4XX -0.00263 0.00255 -0.01126 -0.00141 0.00642
26 4YY -0.00263 0.00255 -0.01126 -0.00141 0.00642
27 4ZZ -0.00209 0.00069 0.03048 0.01764 -0.03012
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.60553 -0.60553 0.16264 0.16264 0.58016
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09385
2 2S 0.00000 0.00000 0.00000 0.00000 0.20524
3 2PX -0.09878 0.42094 0.32544 -0.28941 0.00000
4 2PY 0.42094 0.09878 0.28941 0.32544 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07430
6 3S 0.00000 0.00000 0.00000 0.00000 3.95612
7 3PX -0.05764 0.24561 0.49855 -0.44335 0.00000
8 3PY 0.24561 0.05764 0.44335 0.49855 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67523
10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00167
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00167
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.08125
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.01081 -0.04606 0.01009 -0.00897 0.00000
15 4YZ -0.04606 -0.01081 0.00897 0.01009 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09385
17 2S 0.00000 0.00000 0.00000 0.00000 -0.20524
18 2PX -0.09878 0.42094 -0.32544 0.28941 0.00000
19 2PY 0.42094 0.09878 -0.28941 -0.32544 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07430
21 3S 0.00000 0.00000 0.00000 0.00000 -3.95612
22 3PX -0.05764 0.24561 -0.49855 0.44335 0.00000
23 3PY 0.24561 0.05764 -0.44335 -0.49855 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.67523
25 4XX 0.00000 0.00000 0.00000 0.00000 0.00167
26 4YY 0.00000 0.00000 0.00000 0.00000 0.00167
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08125
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ -0.01081 0.04606 0.01009 -0.00897 0.00000
30 4YZ 0.04606 0.01081 0.00897 0.01009 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.77824 0.83768 0.84054 0.84054 1.01148
1 1 N 1S 0.02917 0.00910 0.00000 0.00000 0.00000
2 2S 0.56916 -0.63047 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 -0.14175 0.62234 -0.49308
4 2PY 0.00000 0.00000 0.62234 0.14175 -0.53304
5 2PZ -0.30385 -0.43129 0.00000 0.00000 0.00000
6 3S -0.49371 0.98812 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.13773 -0.60472 0.78853
8 3PY 0.00000 0.00000 -0.60472 -0.13773 0.85244
9 3PZ 0.81207 0.52163 0.00000 0.00000 0.00000
10 4XX 0.08149 -0.15536 0.00000 0.00000 0.00000
11 4YY 0.08149 -0.15536 0.00000 0.00000 0.00000
12 4ZZ 0.18555 -0.15459 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.02236 -0.09817 -0.04527
15 4YZ 0.00000 0.00000 -0.09817 -0.02236 -0.04894
16 2 N 1S 0.02917 0.00910 0.00000 0.00000 0.00000
17 2S 0.56916 -0.63047 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 -0.14175 0.62234 0.49308
19 2PY 0.00000 0.00000 0.62234 0.14175 0.53304
20 2PZ 0.30385 0.43129 0.00000 0.00000 0.00000
21 3S -0.49371 0.98812 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.13773 -0.60472 -0.78853
23 3PY 0.00000 0.00000 -0.60472 -0.13773 -0.85244
24 3PZ -0.81207 -0.52163 0.00000 0.00000 0.00000
25 4XX 0.08149 -0.15536 0.00000 0.00000 0.00000
26 4YY 0.08149 -0.15536 0.00000 0.00000 0.00000
27 4ZZ 0.18555 -0.15459 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02236 0.09817 -0.04527
30 4YZ 0.00000 0.00000 0.09817 0.02236 -0.04894
16 17 18 19 20
V V V V V
Eigenvalues -- 1.01148 1.05216 1.47176 1.72238 1.72238
1 1 N 1S 0.00000 -0.07909 -0.01803 0.00000 0.00000
2 2S 0.00000 -0.36651 -1.22611 0.00000 0.00000
3 2PX -0.53304 0.00000 0.00000 0.00000 0.00000
4 2PY 0.49308 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.66029 0.33707 0.00000 0.00000
6 3S 0.00000 2.12431 6.58590 0.00000 0.00000
7 3PX 0.85244 0.00000 0.00000 0.00000 0.00000
8 3PY -0.78853 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.41676 -3.02020 0.00000 0.00000
10 4XX 0.00000 -0.04019 -0.25927 0.00531 0.56595
11 4YY 0.00000 -0.04019 -0.25927 -0.00531 -0.56595
12 4ZZ 0.00000 -0.35828 0.06183 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65351 -0.00614
14 4XZ -0.04894 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.04527 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.07909 0.01803 0.00000 0.00000
17 2S 0.00000 0.36651 1.22611 0.00000 0.00000
18 2PX 0.53304 0.00000 0.00000 0.00000 0.00000
19 2PY -0.49308 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.66029 0.33707 0.00000 0.00000
21 3S 0.00000 -2.12431 -6.58590 0.00000 0.00000
22 3PX -0.85244 0.00000 0.00000 0.00000 0.00000
23 3PY 0.78853 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.41676 -3.02020 0.00000 0.00000
25 4XX 0.00000 0.04019 0.25927 0.00531 0.56595
26 4YY 0.00000 0.04019 0.25927 -0.00531 -0.56595
27 4ZZ 0.00000 0.35828 -0.06183 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65351 -0.00614
29 4XZ -0.04894 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.04527 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.83869 1.83869 2.24918 2.24918 2.72173
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12391
2 2S 0.00000 0.00000 0.00000 0.00000 0.32364
3 2PX 0.28171 -0.04158 0.00000 0.00000 0.00000
4 2PY 0.04158 0.28171 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34296
6 3S 0.00000 0.00000 0.00000 0.00000 -0.52055
7 3PX -0.06594 0.00973 0.00000 0.00000 0.00000
8 3PY -0.00973 -0.06594 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.55279
10 4XX 0.00000 0.00000 0.67244 -0.00059 0.66804
11 4YY 0.00000 0.00000 -0.67244 0.00059 0.66804
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55100
13 4XY 0.00000 0.00000 0.00068 0.77646 0.00000
14 4XZ 0.58942 -0.08700 0.00000 0.00000 0.00000
15 4YZ 0.08700 0.58942 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12391
17 2S 0.00000 0.00000 0.00000 0.00000 0.32364
18 2PX 0.28171 -0.04158 0.00000 0.00000 0.00000
19 2PY 0.04158 0.28171 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34296
21 3S 0.00000 0.00000 0.00000 0.00000 -0.52055
22 3PX -0.06594 0.00973 0.00000 0.00000 0.00000
23 3PY -0.00973 -0.06594 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.55279
25 4XX 0.00000 0.00000 -0.67244 0.00059 0.66804
26 4YY 0.00000 0.00000 0.67244 -0.00059 0.66804
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55100
28 4XY 0.00000 0.00000 -0.00068 -0.77646 0.00000
29 4XZ -0.58942 0.08700 0.00000 0.00000 0.00000
30 4YZ -0.08700 -0.58942 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.92787 2.92787 3.19623 3.67630 3.97655
1 1 N 1S 0.00000 0.00000 -0.00681 -0.24518 -0.34817
2 2S 0.00000 0.00000 0.44297 1.28374 0.57920
3 2PX -0.23885 -0.02683 0.00000 0.00000 0.00000
4 2PY 0.02683 -0.23885 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.09253 -0.13946 0.43074
6 3S 0.00000 0.00000 3.08958 0.80040 3.75593
7 3PX -0.45701 -0.05134 0.00000 0.00000 0.00000
8 3PY 0.05134 -0.45701 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.64779 0.05194 -1.16483
10 4XX 0.00000 0.00000 -0.50594 -0.79273 -1.06896
11 4YY 0.00000 0.00000 -0.50594 -0.79273 -1.06896
12 4ZZ 0.00000 0.00000 1.32048 -1.08439 -1.20971
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.09241 0.12272 0.00000 0.00000 0.00000
15 4YZ -0.12272 1.09241 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00681 -0.24518 0.34817
17 2S 0.00000 0.00000 -0.44297 1.28374 -0.57920
18 2PX 0.23885 0.02683 0.00000 0.00000 0.00000
19 2PY -0.02683 0.23885 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.09253 0.13946 0.43074
21 3S 0.00000 0.00000 -3.08958 0.80040 -3.75593
22 3PX 0.45701 0.05134 0.00000 0.00000 0.00000
23 3PY -0.05134 0.45701 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.64779 -0.05194 -1.16483
25 4XX 0.00000 0.00000 0.50594 -0.79273 1.06896
26 4YY 0.00000 0.00000 0.50594 -0.79273 1.06896
27 4ZZ 0.00000 0.00000 -1.32048 -1.08439 1.20971
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.09241 0.12272 0.00000 0.00000 0.00000
30 4YZ -0.12272 1.09241 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.08018
2 2S -0.17060 0.49924
3 2PX 0.00000 0.00000 0.41468
4 2PY 0.00000 0.00000 0.00000 0.41468
5 2PZ -0.04710 0.08147 0.00000 0.00000 0.61089
6 3S -0.24375 0.51992 0.00000 0.00000 0.41038
7 3PX 0.00000 0.00000 0.21490 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21490 0.00000
9 3PZ -0.03212 0.06075 0.00000 0.00000 0.23108
10 4XX -0.00450 -0.00927 0.00000 0.00000 0.00962
11 4YY -0.00450 -0.00927 0.00000 0.00000 0.00962
12 4ZZ -0.00225 -0.00568 0.00000 0.00000 -0.04844
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03622 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03622 0.00000
16 2 N 1S 0.01093 -0.01872 0.00000 0.00000 0.07950
17 2S -0.01872 0.02386 0.00000 0.00000 -0.18609
18 2PX 0.00000 0.00000 0.35540 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35540 0.00000
20 2PZ -0.07950 0.18609 0.00000 0.00000 -0.40016
21 3S 0.05117 -0.14402 0.00000 0.00000 0.02315
22 3PX 0.00000 0.00000 0.19659 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19659 0.00000
24 3PZ -0.00958 0.02911 0.00000 0.00000 -0.16383
25 4XX 0.00349 -0.00748 0.00000 0.00000 0.00882
26 4YY 0.00349 -0.00748 0.00000 0.00000 0.00882
27 4ZZ -0.01394 0.02681 0.00000 0.00000 -0.02832
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03684 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03684 0.00000
6 7 8 9 10
6 3S 0.80668
7 3PX 0.00000 0.12018
8 3PY 0.00000 0.00000 0.12018
9 3PZ 0.19576 0.00000 0.00000 0.10955
10 4XX 0.00099 0.00000 0.00000 0.00306 0.00432
11 4YY 0.00099 0.00000 0.00000 0.00306 -0.00077
12 4ZZ -0.03377 0.00000 0.00000 -0.01428 -0.00195
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01909 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01909 0.00000 0.00000
16 2 N 1S 0.05117 0.00000 0.00000 0.00958 0.00349
17 2S -0.14402 0.00000 0.00000 -0.02911 -0.00748
18 2PX 0.00000 0.19659 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.19659 0.00000 0.00000
20 2PZ -0.02315 0.00000 0.00000 -0.16383 -0.00882
21 3S -0.19929 0.00000 0.00000 0.05982 -0.00246
22 3PX 0.00000 0.11037 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.11037 0.00000 0.00000
24 3PZ -0.05982 0.00000 0.00000 -0.07217 -0.00186
25 4XX -0.00246 0.00000 0.00000 0.00186 0.00118
26 4YY -0.00246 0.00000 0.00000 0.00186 -0.00036
27 4ZZ 0.01427 0.00000 0.00000 -0.01165 -0.00104
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01999 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01999 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00195 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00729
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729
16 2 N 1S 0.00349 -0.01394 0.00000 0.00000 0.00000
17 2S -0.00748 0.02681 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03684 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03684
20 2PZ -0.00882 0.02832 0.00000 0.00000 0.00000
21 3S -0.00246 0.01427 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01999 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01999
24 3PZ -0.00186 0.01165 0.00000 0.00000 0.00000
25 4XX -0.00036 -0.00104 0.00000 0.00000 0.00000
26 4YY 0.00118 -0.00104 0.00000 0.00000 0.00000
27 4ZZ -0.00104 0.00142 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00103 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00388 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00388
16 17 18 19 20
16 2 N 1S 2.08018
17 2S -0.17060 0.49924
18 2PX 0.00000 0.00000 0.41468
19 2PY 0.00000 0.00000 0.00000 0.41468
20 2PZ 0.04710 -0.08147 0.00000 0.00000 0.61089
21 3S -0.24375 0.51992 0.00000 0.00000 -0.41038
22 3PX 0.00000 0.00000 0.21490 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21490 0.00000
24 3PZ 0.03212 -0.06075 0.00000 0.00000 0.23108
25 4XX -0.00450 -0.00927 0.00000 0.00000 -0.00962
26 4YY -0.00450 -0.00927 0.00000 0.00000 -0.00962
27 4ZZ -0.00225 -0.00568 0.00000 0.00000 0.04844
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03622 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03622 0.00000
21 22 23 24 25
21 3S 0.80668
22 3PX 0.00000 0.12018
23 3PY 0.00000 0.00000 0.12018
24 3PZ -0.19576 0.00000 0.00000 0.10955
25 4XX 0.00099 0.00000 0.00000 -0.00306 0.00432
26 4YY 0.00099 0.00000 0.00000 -0.00306 -0.00077
27 4ZZ -0.03377 0.00000 0.00000 0.01428 -0.00195
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01909 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01909 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00195 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00729
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08018
2 2S -0.03791 0.49924
3 2PX 0.00000 0.00000 0.41468
4 2PY 0.00000 0.00000 0.00000 0.41468
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61089
6 3S -0.04189 0.40320 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11160 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11160 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12000
10 4XX -0.00023 -0.00590 0.00000 0.00000 0.00000
11 4YY -0.00023 -0.00590 0.00000 0.00000 0.00000
12 4ZZ -0.00011 -0.00361 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00041 0.00000 0.00000 -0.00372
17 2S -0.00041 0.00511 0.00000 0.00000 0.05436
18 2PX 0.00000 0.00000 0.04324 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04324 0.00000
20 2PZ -0.00372 0.05436 0.00000 0.00000 0.13529
21 3S 0.00355 -0.05427 0.00000 0.00000 -0.00549
22 3PX 0.00000 0.00000 0.04816 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04816 0.00000
24 3PZ -0.00125 0.01638 0.00000 0.00000 0.02010
25 4XX 0.00001 -0.00087 0.00000 0.00000 -0.00133
26 4YY 0.00001 -0.00087 0.00000 0.00000 -0.00133
27 4ZZ -0.00161 0.01239 0.00000 0.00000 0.01242
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01038 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01038 0.00000
6 7 8 9 10
6 3S 0.80668
7 3PX 0.00000 0.12018
8 3PY 0.00000 0.00000 0.12018
9 3PZ 0.00000 0.00000 0.00000 0.10955
10 4XX 0.00066 0.00000 0.00000 0.00000 0.00432
11 4YY 0.00066 0.00000 0.00000 0.00000 -0.00026
12 4ZZ -0.02264 0.00000 0.00000 0.00000 -0.00065
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00355 0.00000 0.00000 -0.00125 0.00001
17 2S -0.05427 0.00000 0.00000 0.01638 -0.00087
18 2PX 0.00000 0.04816 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04816 0.00000 0.00000
20 2PZ -0.00549 0.00000 0.00000 0.02010 -0.00133
21 3S -0.12473 0.00000 0.00000 -0.03625 -0.00079
22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000
24 3PZ -0.03625 0.00000 0.00000 -0.00284 -0.00091
25 4XX -0.00079 0.00000 0.00000 -0.00091 0.00020
26 4YY -0.00079 0.00000 0.00000 -0.00091 -0.00002
27 4ZZ 0.00635 0.00000 0.00000 0.00491 -0.00027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00449 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00449 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00432
12 4ZZ -0.00065 0.00914
13 4XY 0.00000 0.00000 0.00339
14 4XZ 0.00000 0.00000 0.00000 0.00729
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729
16 2 N 1S 0.00001 -0.00161 0.00000 0.00000 0.00000
17 2S -0.00087 0.01239 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01038 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01038
20 2PZ -0.00133 0.01242 0.00000 0.00000 0.00000
21 3S -0.00079 0.00635 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00449 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00449
24 3PZ -0.00091 0.00491 0.00000 0.00000 0.00000
25 4XX -0.00002 -0.00027 0.00000 0.00000 0.00000
26 4YY 0.00020 -0.00027 0.00000 0.00000 0.00000
27 4ZZ -0.00027 0.00068 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00018 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168
16 17 18 19 20
16 2 N 1S 2.08018
17 2S -0.03791 0.49924
18 2PX 0.00000 0.00000 0.41468
19 2PY 0.00000 0.00000 0.00000 0.41468
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61089
21 3S -0.04189 0.40320 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11160 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11160 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12000
25 4XX -0.00023 -0.00590 0.00000 0.00000 0.00000
26 4YY -0.00023 -0.00590 0.00000 0.00000 0.00000
27 4ZZ -0.00011 -0.00361 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.80668
22 3PX 0.00000 0.12018
23 3PY 0.00000 0.00000 0.12018
24 3PZ 0.00000 0.00000 0.00000 0.10955
25 4XX 0.00066 0.00000 0.00000 0.00000 0.00432
26 4YY 0.00066 0.00000 0.00000 0.00000 -0.00026
27 4ZZ -0.02264 0.00000 0.00000 0.00000 -0.00065
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00432
27 4ZZ -0.00065 0.00914
28 4XY 0.00000 0.00000 0.00339
29 4XZ 0.00000 0.00000 0.00000 0.00729
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729
Gross orbital populations:
1
1 1 N 1S 1.99639
2 2S 0.88095
3 2PX 0.62806
4 2PY 0.62806
5 2PZ 0.94118
6 3S 0.93428
7 3PX 0.35350
8 3PY 0.35350
9 3PZ 0.22880
10 4XX -0.00602
11 4YY -0.00602
12 4ZZ 0.01608
13 4XY 0.00357
14 4XZ 0.02384
15 4YZ 0.02384
16 2 N 1S 1.99639
17 2S 0.88095
18 2PX 0.62806
19 2PY 0.62806
20 2PZ 0.94118
21 3S 0.93428
22 3PX 0.35350
23 3PY 0.35350
24 3PZ 0.22880
25 4XX -0.00602
26 4YY -0.00602
27 4ZZ 0.01608
28 4XY 0.00357
29 4XZ 0.02384
30 4YZ 0.02384
Condensed to atoms (all electrons):
1 2
1 N 6.467513 0.532487
2 N 0.532487 6.467513
Mulliken charges:
1
1 N 0.000000
2 N 0.000000
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 39.3667
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.1493 YY= -10.1493 ZZ= -11.8427
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5645 YY= 0.5645 ZZ= -1.1289
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0178 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0051 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0051 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.1747 YYYY= -8.1747 ZZZZ= -31.6555 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7249 XXZZ= -6.2307 YYZZ= -6.2307
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.330658170900D+01 E-N=-3.023711289091D+02 KE= 1.088302845496D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.701234 22.073450
2 O -15.698101 22.108004
3 O -1.462881 2.475534
4 O -0.781080 2.291398
5 O -0.628779 2.011188
6 O -0.605526 1.607002
7 O -0.605526 1.607002
8 V 0.162640 1.761311
9 V 0.162640 1.761311
10 V 0.580160 1.442062
11 V 0.778240 1.454938
12 V 0.837682 2.055952
13 V 0.840542 2.403776
14 V 0.840542 2.403776
15 V 1.011481 2.971354
16 V 1.011481 2.971354
17 V 1.052160 3.243800
18 V 1.471756 3.074179
19 V 1.722378 2.593796
20 V 1.722378 2.593796
21 V 1.838691 3.016412
22 V 1.838691 3.016412
23 V 2.249177 3.091072
24 V 2.249177 3.091072
25 V 2.721728 4.085672
26 V 2.927867 3.935267
27 V 2.927867 3.935267
28 V 3.196230 5.988844
29 V 3.676301 8.529449
30 V 3.976554 9.628479
Total kinetic energy from orbitals= 1.083471577232D+02
Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.002917408
2 7 0.000000000 0.000000000 -0.002917408
-------------------------------------------------------------------
Cartesian Forces: Max 0.002917408 RMS 0.001684366
NDeriv= 6 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2.
Maximum difference in off-diagonal FC elements:
I= 5 J= 4 Difference= 3.3903094436D-13
Max difference between analytic and numerical forces:
I= 3 Difference= 3.5402753317D-06
Full mass-weighted force constant matrix:
Low frequencies --- -0.0019 0.0000 0.0000 3.2074 3.2076 2411.3062
Diagonal vibrational polarizability:
0.0000000 0.0000000 0.0000000
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
SGG
Frequencies -- 2411.3062
Red. masses -- 14.0031
Frc consts -- 47.9709
IR Inten -- 0.0000
Atom AN X Y Z
1 7 0.00 0.00 0.71
2 7 0.00 0.00 -0.71
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 7 and mass 14.00307
Molecular mass: 28.00615 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 0.00000 31.00336 31.00336
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 2.79369
Rotational constant (GHZ): 58.211150
Zero-point vibrational energy 14422.8 (Joules/Mol)
3.44714 (Kcal/Mol)
Vibrational temperatures: 3469.33
(Kelvin)
Zero-point correction= 0.005493 (Hartree/Particle)
Thermal correction to Energy= 0.007854
Thermal correction to Enthalpy= 0.008798
Thermal correction to Gibbs Free Energy= -0.012970
Sum of electronic and zero-point Energies= -109.250300
Sum of electronic and thermal Energies= -109.247940
Sum of electronic and thermal Enthalpies= -109.246996
Sum of electronic and thermal Free Energies= -109.268764
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 4.928 4.970 45.815
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 35.924
Rotational 0.592 1.987 9.890
Vibrational 3.447 0.002 0.000
Q Log10(Q) Ln(Q)
Total Bot 0.924274D+06 5.965801 13.736764
Total V=0 0.310860D+09 8.492566 19.554855
Vib (Bot) 0.297330D-02 -2.526761 -5.818082
Vib (V=0) 0.100001D+01 0.000004 0.000009
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.582553D+07 6.765335 15.577760
Rotational 0.533613D+02 1.727226 3.977086
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000004427
2 7 0.000000000 0.000000000 0.000004427
-------------------------------------------------------------------
Cartesian Forces: Max 0.000004427 RMS 0.000002556
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000004427 RMS 0.000004427
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1
R1 1.54060
ITU= 0
Eigenvalues --- 1.54060
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.80D-23 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000001 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
Predicted change in Energy=-6.361278D-12
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1135 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-044|Freq|RCCSD-FC|6-31G(d,p)|N2|MYS1 8|11-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCCSD (FC)/6-31G(d,p) Freq||MYS n2 opt||0,1|N,0.,0.,0.556773836|N,0.,0.,-0.5 56773836||Version=EM64W-G09RevD.01|State=1-SGG|HF=-108.9398324|MP2=-10 9.2545855|MP3=-109.2475712|MP4D=-109.2590446|MP4DQ=-109.2528613|MP4SDQ =-109.2574784|CCSD=-109.2557938|RMSD=2.441e-010|RMSF=2.556e-006|ZeroPo int=0.0054934|Thermal=0.0078539|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Quadrupole=0.419205,0.4192 05,-0.83841,0.,0.,0.|QuadrupoleDeriv=0.,0.,0.,0.,-0.5976398,0.,0.,0.,0 .,0.,0.,-0.5976398,-0.2428986,-0.2428986,0.4857971,0.,0.,0.,0.,0.,0.,0 .,0.5976398,0.,0.,0.,0.,0.,0.,0.5976398,0.2428986,0.2428986,-0.4857971 ,0.,0.,0.|PG=D*H [C*(N1.N1)]|NImag=0||0.00000273,0.,0.00000273,0.,0.,1 .54059884,-0.00000273,0.,0.,0.00000273,0.,-0.00000273,0.,0.,0.00000273 ,0.,0.,-1.54059884,0.,0.,1.54059884||0.,0.,0.00000443,0.,0.,-0.0000044 3|||@
"TIGER, TIGER BURNING BRIGHT
IN THE FOREST OF THE NIGHT.
WHAT IMMORTAL HAND OR EYE
CAN FRAME THY FEARFUL SYMMETRYE?"
- WILLIAM BLAKE
Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds.
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 38 Scr= 1
Normal termination of Gaussian 09 at Mon Feb 11 10:13:21 2019.