01503585N2 OPT.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= 8800.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
28-Feb-2019
******************************************
%chk=H:\1styearlab\01503585N2_OPT.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
---------------
N2 optimisation
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. 0.65
N 0. 0. -0.65
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
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 0.650000
2 7 0 0.000000 0.000000 -0.650000
---------------------------------------------------------------------
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 0.650000
2 7 0 0.000000 0.000000 -0.650000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 42.7107407 42.7107407
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 19.9459101699 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.32D-02 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= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 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) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGG) (SGG)
(PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (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=995061.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -109.454584136 A.U. after 9 cycles
NFock= 9 Conv=0.83D-09 -V/T= 2.0159
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -14.48591 -14.48549 -1.01504 -0.60304 -0.41808
Alpha occ. eigenvalues -- -0.41078 -0.41078
Alpha virt. eigenvalues -- -0.10058 -0.10058 0.26921 0.62482 0.62985
Alpha virt. eigenvalues -- 0.63040 0.63040 0.65428 0.72806 0.72806
Alpha virt. eigenvalues -- 1.10754 1.42737 1.42737 1.51583 1.51583
Alpha virt. eigenvalues -- 1.83596 1.83596 2.16166 2.39355 2.39355
Alpha virt. eigenvalues -- 2.64814 3.22588 3.50317
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -14.48591 -14.48549 -1.01504 -0.60304 -0.41808
1 1 N 1S 0.70214 0.70213 -0.15178 -0.15932 -0.05966
2 2S 0.02413 0.02360 0.34272 0.36509 0.10689
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 -0.00098 -0.00089 -0.18821 0.16315 0.46527
6 3S 0.00183 0.00305 0.23588 0.51538 0.30089
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 0.00037 -0.00044 -0.04048 0.03933 0.21730
10 4XX -0.00547 -0.00565 -0.01079 -0.00343 0.00065
11 4YY -0.00547 -0.00565 -0.01079 -0.00343 0.00065
12 4ZZ -0.00561 -0.00490 0.02018 -0.02826 -0.02896
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 0.70214 -0.70213 -0.15178 0.15932 -0.05966
17 2S 0.02413 -0.02360 0.34272 -0.36509 0.10689
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 0.00098 -0.00089 0.18821 0.16315 -0.46527
21 3S 0.00183 -0.00305 0.23588 -0.51538 0.30089
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 -0.00037 -0.00044 0.04048 0.03933 -0.21730
25 4XX -0.00547 0.00565 -0.01079 0.00343 0.00065
26 4YY -0.00547 0.00565 -0.01079 0.00343 0.00065
27 4ZZ -0.00561 0.00490 0.02018 0.02826 -0.02896
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 -- -0.41078 -0.41078 -0.10058 -0.10058 0.26921
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10343
2 2S 0.00000 0.00000 0.00000 0.00000 0.24033
3 2PX 0.44779 0.00000 0.00000 0.51012 0.00000
4 2PY 0.00000 0.44779 0.51012 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42454
6 3S 0.00000 0.00000 0.00000 0.00000 1.70818
7 3PX 0.26677 0.00000 0.00000 0.45433 0.00000
8 3PY 0.00000 0.26677 0.45433 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.43027
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00698
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00698
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01503
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.03287 0.00000 0.00000 0.01081 0.00000
15 4YZ 0.00000 -0.03287 0.01081 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10343
17 2S 0.00000 0.00000 0.00000 0.00000 -0.24033
18 2PX 0.44779 0.00000 0.00000 -0.51012 0.00000
19 2PY 0.00000 0.44779 -0.51012 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.42454
21 3S 0.00000 0.00000 0.00000 0.00000 -1.70818
22 3PX 0.26677 0.00000 0.00000 -0.45433 0.00000
23 3PY 0.00000 0.26677 -0.45433 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.43027
25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00698
26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00698
27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01503
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.03287 0.00000 0.00000 0.01081 0.00000
30 4YZ 0.00000 0.03287 0.01081 0.00000 0.00000
11 12 13 14 15
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- 0.62482 0.62985 0.63040 0.63040 0.65428
1 1 N 1S -0.00120 -0.00376 0.00000 0.00000 0.02826
2 2S -0.87386 -0.15795 0.00000 0.00000 0.03567
3 2PX 0.00000 0.00000 0.00000 0.67751 0.00000
4 2PY 0.00000 0.00000 0.67751 0.00000 0.00000
5 2PZ -0.09446 -0.67877 0.00000 0.00000 -0.56249
6 3S 1.09647 -0.70186 0.00000 0.00000 0.18478
7 3PX 0.00000 0.00000 0.00000 -0.63554 0.00000
8 3PY 0.00000 0.00000 -0.63554 0.00000 0.00000
9 3PZ -0.02840 1.26555 0.00000 0.00000 0.86145
10 4XX -0.14719 -0.01365 0.00000 0.00000 -0.04010
11 4YY -0.14719 -0.01365 0.00000 0.00000 -0.04010
12 4ZZ -0.24349 -0.21776 0.00000 0.00000 0.10998
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 -0.06165 0.00000
15 4YZ 0.00000 0.00000 -0.06165 0.00000 0.00000
16 2 N 1S -0.00120 0.00376 0.00000 0.00000 0.02826
17 2S -0.87386 0.15795 0.00000 0.00000 0.03567
18 2PX 0.00000 0.00000 0.00000 0.67751 0.00000
19 2PY 0.00000 0.00000 0.67751 0.00000 0.00000
20 2PZ 0.09446 -0.67877 0.00000 0.00000 0.56249
21 3S 1.09647 0.70186 0.00000 0.00000 0.18478
22 3PX 0.00000 0.00000 0.00000 -0.63554 0.00000
23 3PY 0.00000 0.00000 -0.63554 0.00000 0.00000
24 3PZ 0.02840 1.26555 0.00000 0.00000 -0.86145
25 4XX -0.14719 0.01365 0.00000 0.00000 -0.04010
26 4YY -0.14719 0.01365 0.00000 0.00000 -0.04010
27 4ZZ -0.24349 0.21776 0.00000 0.00000 0.10998
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.06165 0.00000
30 4YZ 0.00000 0.00000 0.06165 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.72806 0.72806 1.10754 1.42737 1.42737
1 1 N 1S 0.00000 0.00000 -0.04374 0.00000 0.00000
2 2S 0.00000 0.00000 -1.19624 0.00000 0.00000
3 2PX -0.67063 0.00000 0.00000 0.15480 0.00000
4 2PY 0.00000 -0.67063 0.00000 0.00000 0.15480
5 2PZ 0.00000 0.00000 0.18698 0.00000 0.00000
6 3S 0.00000 0.00000 4.70212 0.00000 0.00000
7 3PX 1.09683 0.00000 0.00000 0.00296 0.00000
8 3PY 0.00000 1.09683 0.00000 0.00000 0.00296
9 3PZ 0.00000 0.00000 -2.29981 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.19214 0.00000 0.00000
11 4YY 0.00000 0.00000 -0.19214 0.00000 0.00000
12 4ZZ 0.00000 0.00000 -0.15054 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.00291 0.00000 0.00000 0.61414 0.00000
15 4YZ 0.00000 -0.00291 0.00000 0.00000 0.61414
16 2 N 1S 0.00000 0.00000 0.04374 0.00000 0.00000
17 2S 0.00000 0.00000 1.19624 0.00000 0.00000
18 2PX 0.67063 0.00000 0.00000 0.15480 0.00000
19 2PY 0.00000 0.67063 0.00000 0.00000 0.15480
20 2PZ 0.00000 0.00000 0.18698 0.00000 0.00000
21 3S 0.00000 0.00000 -4.70212 0.00000 0.00000
22 3PX -1.09683 0.00000 0.00000 0.00296 0.00000
23 3PY 0.00000 -1.09683 0.00000 0.00000 0.00296
24 3PZ 0.00000 0.00000 -2.29981 0.00000 0.00000
25 4XX 0.00000 0.00000 0.19214 0.00000 0.00000
26 4YY 0.00000 0.00000 0.19214 0.00000 0.00000
27 4ZZ 0.00000 0.00000 0.15054 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ -0.00291 0.00000 0.00000 -0.61414 0.00000
30 4YZ 0.00000 -0.00291 0.00000 0.00000 -0.61414
21 22 23 24 25
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.51583 1.51583 1.83596 1.83596 2.16166
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03786
2 2S 0.00000 0.00000 0.00000 0.00000 -0.36874
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 0.00000 0.00000 0.00000 0.00000 0.38282
6 3S 0.00000 0.00000 0.00000 0.00000 0.34643
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 0.00000 0.00000 0.00000 0.00000 -0.40923
10 4XX 0.00000 0.58669 0.00000 0.64175 -0.48500
11 4YY 0.00000 -0.58669 0.00000 -0.64175 -0.48500
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.58552
13 4XY 0.67746 0.00000 0.74103 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 0.00000 0.00000 0.00000 -0.03786
17 2S 0.00000 0.00000 0.00000 0.00000 -0.36874
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 0.00000 0.00000 0.00000 0.00000 -0.38282
21 3S 0.00000 0.00000 0.00000 0.00000 0.34643
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 0.00000 0.00000 0.00000 0.00000 0.40923
25 4XX 0.00000 0.58669 0.00000 -0.64175 -0.48500
26 4YY 0.00000 -0.58669 0.00000 0.64175 -0.48500
27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.58552
28 4XY 0.67746 0.00000 -0.74103 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
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.39355 2.39355 2.64814 3.22588 3.50317
1 1 N 1S 0.00000 0.00000 -0.06206 -0.28393 -0.31742
2 2S 0.00000 0.00000 -0.16852 1.09764 0.78788
3 2PX 0.00000 -0.04216 0.00000 0.00000 0.00000
4 2PY -0.04216 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.56732 -0.06766 0.28333
6 3S 0.00000 0.00000 2.83725 0.91289 2.64629
7 3PX 0.00000 -0.37370 0.00000 0.00000 0.00000
8 3PY -0.37370 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.70105 -0.04040 -0.74851
10 4XX 0.00000 0.00000 -0.54278 -0.92535 -1.03061
11 4YY 0.00000 0.00000 -0.54278 -0.92535 -1.03061
12 4ZZ 0.00000 0.00000 1.22128 -0.86641 -1.21201
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.93497 0.00000 0.00000 0.00000
15 4YZ 0.93497 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.06206 -0.28393 0.31742
17 2S 0.00000 0.00000 0.16852 1.09764 -0.78788
18 2PX 0.00000 0.04216 0.00000 0.00000 0.00000
19 2PY 0.04216 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.56732 0.06766 0.28333
21 3S 0.00000 0.00000 -2.83725 0.91289 -2.64629
22 3PX 0.00000 0.37370 0.00000 0.00000 0.00000
23 3PY 0.37370 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.70105 0.04040 -0.74851
25 4XX 0.00000 0.00000 0.54278 -0.92535 1.03061
26 4YY 0.00000 0.00000 0.54278 -0.92535 1.03061
27 4ZZ 0.00000 0.00000 -1.22128 -0.86641 1.21201
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.93497 0.00000 0.00000 0.00000
30 4YZ 0.93497 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07593
2 2S -0.16609 0.52662
3 2PX 0.00000 0.00000 0.40103
4 2PY 0.00000 0.00000 0.00000 0.40103
5 2PZ -0.05299 0.08949 0.00000 0.00000 0.55703
6 3S -0.26486 0.60256 0.00000 0.00000 0.35936
7 3PX 0.00000 0.00000 0.23891 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.23891 0.00000
9 3PZ -0.02627 0.04742 0.00000 0.00000 0.23027
10 4XX -0.01132 -0.01029 0.00000 0.00000 0.00356
11 4YY -0.01132 -0.01029 0.00000 0.00000 0.00356
12 4ZZ -0.00842 -0.01349 0.00000 0.00000 -0.04374
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02944 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02944 0.00000
16 2 N 1S 0.00245 0.00030 0.00000 0.00000 0.05348
17 2S 0.00030 -0.00877 0.00000 0.00000 -0.14867
18 2PX 0.00000 0.00000 0.40103 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.40103 0.00000
20 2PZ -0.05348 0.14867 0.00000 0.00000 -0.45056
21 3S 0.05500 -0.15037 0.00000 0.00000 0.02304
22 3PX 0.00000 0.00000 0.23891 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.23891 0.00000
24 3PZ -0.00003 0.00997 0.00000 0.00000 -0.20461
25 4XX 0.00237 -0.00475 0.00000 0.00000 0.00578
26 4YY 0.00237 -0.00475 0.00000 0.00000 0.00578
27 4ZZ -0.01267 0.02824 0.00000 0.00000 -0.02532
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.02944 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.02944 0.00000
6 7 8 9 10
6 3S 0.82361
7 3PX 0.00000 0.14233
8 3PY 0.00000 0.00000 0.14233
9 3PZ 0.15220 0.00000 0.00000 0.10081
10 4XX -0.00829 0.00000 0.00000 0.00089 0.00038
11 4YY -0.00829 0.00000 0.00000 0.00089 0.00038
12 4ZZ -0.03709 0.00000 0.00000 -0.01644 -0.00016
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01754 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01754 0.00000 0.00000
16 2 N 1S 0.05500 0.00000 0.00000 0.00003 0.00237
17 2S -0.15037 0.00000 0.00000 -0.00997 -0.00475
18 2PX 0.00000 0.23891 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.23891 0.00000 0.00000
20 2PZ -0.02304 0.00000 0.00000 -0.20461 -0.00578
21 3S -0.23888 0.00000 0.00000 0.07114 -0.00115
22 3PX 0.00000 0.14233 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.14233 0.00000 0.00000
24 3PZ -0.07114 0.00000 0.00000 -0.09462 -0.00142
25 4XX -0.00115 0.00000 0.00000 0.00142 0.00021
26 4YY -0.00115 0.00000 0.00000 0.00142 0.00021
27 4ZZ 0.02124 0.00000 0.00000 -0.01200 -0.00066
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01754 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01754 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00038
12 4ZZ -0.00016 0.00420
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00216
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216
16 2 N 1S 0.00237 -0.01267 0.00000 0.00000 0.00000
17 2S -0.00475 0.02824 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.02944 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02944
20 2PZ -0.00578 0.02532 0.00000 0.00000 0.00000
21 3S -0.00115 0.02124 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01754 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01754
24 3PZ -0.00142 0.01200 0.00000 0.00000 0.00000
25 4XX 0.00021 -0.00066 0.00000 0.00000 0.00000
26 4YY 0.00021 -0.00066 0.00000 0.00000 0.00000
27 4ZZ -0.00066 0.00091 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 -0.00216 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00216
16 17 18 19 20
16 2 N 1S 2.07593
17 2S -0.16609 0.52662
18 2PX 0.00000 0.00000 0.40103
19 2PY 0.00000 0.00000 0.00000 0.40103
20 2PZ 0.05299 -0.08949 0.00000 0.00000 0.55703
21 3S -0.26486 0.60256 0.00000 0.00000 -0.35936
22 3PX 0.00000 0.00000 0.23891 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.23891 0.00000
24 3PZ 0.02627 -0.04742 0.00000 0.00000 0.23027
25 4XX -0.01132 -0.01029 0.00000 0.00000 -0.00356
26 4YY -0.01132 -0.01029 0.00000 0.00000 -0.00356
27 4ZZ -0.00842 -0.01349 0.00000 0.00000 0.04374
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.02944 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.02944 0.00000
21 22 23 24 25
21 3S 0.82361
22 3PX 0.00000 0.14233
23 3PY 0.00000 0.00000 0.14233
24 3PZ -0.15220 0.00000 0.00000 0.10081
25 4XX -0.00829 0.00000 0.00000 -0.00089 0.00038
26 4YY -0.00829 0.00000 0.00000 -0.00089 0.00038
27 4ZZ -0.03709 0.00000 0.00000 0.01644 -0.00016
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01754 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01754 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00038
27 4ZZ -0.00016 0.00420
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00216
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07593
2 2S -0.03691 0.52662
3 2PX 0.00000 0.00000 0.40103
4 2PY 0.00000 0.00000 0.00000 0.40103
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55703
6 3S -0.04552 0.46729 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.12407 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12407 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11958
10 4XX -0.00057 -0.00655 0.00000 0.00000 0.00000
11 4YY -0.00057 -0.00655 0.00000 0.00000 0.00000
12 4ZZ -0.00042 -0.00858 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 0.00000 0.00000 0.00000 -0.00096
17 2S 0.00000 -0.00104 0.00000 0.00000 0.02706
18 2PX 0.00000 0.00000 0.02472 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.02472 0.00000
20 2PZ -0.00096 0.02706 0.00000 0.00000 0.11155
21 3S 0.00274 -0.04350 0.00000 0.00000 -0.00485
22 3PX 0.00000 0.00000 0.04450 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04450 0.00000
24 3PZ 0.00000 0.00504 0.00000 0.00000 0.03991
25 4XX 0.00000 -0.00029 0.00000 0.00000 -0.00053
26 4YY 0.00000 -0.00029 0.00000 0.00000 -0.00053
27 4ZZ -0.00063 0.00917 0.00000 0.00000 0.00972
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00491 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00491 0.00000
6 7 8 9 10
6 3S 0.82361
7 3PX 0.00000 0.14233
8 3PY 0.00000 0.00000 0.14233
9 3PZ 0.00000 0.00000 0.00000 0.10081
10 4XX -0.00556 0.00000 0.00000 0.00000 0.00038
11 4YY -0.00556 0.00000 0.00000 0.00000 0.00013
12 4ZZ -0.02486 0.00000 0.00000 0.00000 -0.00005
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 0.00274 0.00000 0.00000 0.00000 0.00000
17 2S -0.04350 0.00000 0.00000 0.00504 -0.00029
18 2PX 0.00000 0.04450 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.04450 0.00000 0.00000
20 2PZ -0.00485 0.00000 0.00000 0.03991 -0.00053
21 3S -0.12598 0.00000 0.00000 -0.04244 -0.00028
22 3PX 0.00000 0.07506 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.07506 0.00000 0.00000
24 3PZ -0.04244 0.00000 0.00000 0.01395 -0.00062
25 4XX -0.00028 0.00000 0.00000 -0.00062 0.00002
26 4YY -0.00028 0.00000 0.00000 -0.00062 0.00001
27 4ZZ 0.00795 0.00000 0.00000 0.00526 -0.00011
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00351 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00351 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00038
12 4ZZ -0.00005 0.00420
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00216
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216
16 2 N 1S 0.00000 -0.00063 0.00000 0.00000 0.00000
17 2S -0.00029 0.00917 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00491 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00491
20 2PZ -0.00053 0.00972 0.00000 0.00000 0.00000
21 3S -0.00028 0.00795 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00351 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00351
24 3PZ -0.00062 0.00526 0.00000 0.00000 0.00000
25 4XX 0.00001 -0.00011 0.00000 0.00000 0.00000
26 4YY 0.00002 -0.00011 0.00000 0.00000 0.00000
27 4ZZ -0.00011 0.00045 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 0.00074 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074
16 17 18 19 20
16 2 N 1S 2.07593
17 2S -0.03691 0.52662
18 2PX 0.00000 0.00000 0.40103
19 2PY 0.00000 0.00000 0.00000 0.40103
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55703
21 3S -0.04552 0.46729 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.12407 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.12407 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11958
25 4XX -0.00057 -0.00655 0.00000 0.00000 0.00000
26 4YY -0.00057 -0.00655 0.00000 0.00000 0.00000
27 4ZZ -0.00042 -0.00858 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 0.82361
22 3PX 0.00000 0.14233
23 3PY 0.00000 0.00000 0.14233
24 3PZ 0.00000 0.00000 0.00000 0.10081
25 4XX -0.00556 0.00000 0.00000 0.00000 0.00038
26 4YY -0.00556 0.00000 0.00000 0.00000 0.00013
27 4ZZ -0.02486 0.00000 0.00000 0.00000 -0.00005
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 0.00038
27 4ZZ -0.00005 0.00420
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00216
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216
Gross orbital populations:
1
1 1 N 1S 1.99309
2 2S 0.93146
3 2PX 0.59921
4 2PY 0.59921
5 2PZ 0.85797
6 3S 1.00275
7 3PX 0.38947
8 3PY 0.38947
9 3PZ 0.24088
10 4XX -0.01404
11 4YY -0.01404
12 4ZZ 0.00193
13 4XY 0.00000
14 4XZ 0.01132
15 4YZ 0.01132
16 2 N 1S 1.99309
17 2S 0.93146
18 2PX 0.59921
19 2PY 0.59921
20 2PZ 0.85797
21 3S 1.00275
22 3PX 0.38947
23 3PY 0.38947
24 3PZ 0.24088
25 4XX -0.01404
26 4YY -0.01404
27 4ZZ 0.00193
28 4XY 0.00000
29 4XZ 0.01132
30 4YZ 0.01132
Condensed to atoms (all electrons):
1 2
1 N 6.566731 0.433269
2 N 0.433269 6.566731
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>= 45.4523
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= -10.5437 YY= -10.5437 ZZ= -11.6365
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3643 YY= 0.3643 ZZ= -0.7285
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= -8.7684 YYYY= -8.7684 ZZZZ= -38.3736 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.9228 XXZZ= -7.4771 YYZZ= -7.4771
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.994591016993D+01 E-N=-2.950300011869D+02 KE= 1.077390507743D+02
Symmetry AG KE= 5.237056478899D+01
Symmetry B1G KE= 7.452072414862D-35
Symmetry B2G KE= 1.396773195135D-32
Symmetry B3G KE= 3.706640595091D-33
Symmetry AU KE= 2.210477883493D-34
Symmetry B1U KE= 4.882589691691D+01
Symmetry B2U KE= 3.271294534218D+00
Symmetry B3U KE= 3.271294534218D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -14.485912 21.971321
2 (SGU)--O -14.485493 21.974432
3 (SGG)--O -1.015041 2.204626
4 (SGU)--O -0.603044 2.438517
5 (SGG)--O -0.418081 2.009335
6 (PIU)--O -0.410783 1.635647
7 (PIU)--O -0.410783 1.635647
8 (PIG)--V -0.100583 2.095707
9 (PIG)--V -0.100583 2.095707
10 (SGU)--V 0.269213 2.603643
11 (SGG)--V 0.624817 1.753076
12 (SGU)--V 0.629848 2.851144
13 (PIU)--V 0.630405 2.567052
14 (PIU)--V 0.630405 2.567052
15 (SGG)--V 0.654275 2.026472
16 (PIG)--V 0.728058 2.569182
17 (PIG)--V 0.728058 2.569182
18 (SGU)--V 1.107538 2.218890
19 (PIU)--V 1.427369 2.698677
20 (PIU)--V 1.427369 2.698677
21 (DLTG)--V 1.515830 2.641430
22 (DLTG)--V 1.515830 2.641430
23 (DLTU)--V 1.835963 2.989726
24 (DLTU)--V 1.835963 2.989726
25 (SGG)--V 2.161659 3.731644
26 (PIG)--V 2.393545 3.640923
27 (PIG)--V 2.393545 3.640923
28 (SGU)--V 2.648141 4.610722
29 (SGG)--V 3.225879 8.920364
30 (SGU)--V 3.503175 9.179882
Total kinetic energy from orbitals= 1.077390507743D+02
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: N2 optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99986 -14.34787
2 N 1 S Val( 2S) 1.74726 -0.73756
3 N 1 S Ryd( 3S) 0.01353 0.86677
4 N 1 S Ryd( 4S) 0.00000 3.31319
5 N 1 px Val( 2p) 0.99696 -0.24700
6 N 1 px Ryd( 3p) 0.00021 0.67729
7 N 1 py Val( 2p) 0.99696 -0.24700
8 N 1 py Ryd( 3p) 0.00021 0.67729
9 N 1 pz Val( 2p) 1.23402 -0.21809
10 N 1 pz Ryd( 3p) 0.00366 0.66229
11 N 1 dxy Ryd( 3d) 0.00000 1.67590
12 N 1 dxz Ryd( 3d) 0.00283 1.90372
13 N 1 dyz Ryd( 3d) 0.00283 1.90372
14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67590
15 N 1 dz2 Ryd( 3d) 0.00166 2.36977
16 N 2 S Cor( 1S) 1.99986 -14.34787 17 N 2 S Val( 2S) 1.74726 -0.73756 18 N 2 S Ryd( 3S) 0.01353 0.86677 19 N 2 S Ryd( 4S) 0.00000 3.31319 20 N 2 px Val( 2p) 0.99696 -0.24700 21 N 2 px Ryd( 3p) 0.00021 0.67729 22 N 2 py Val( 2p) 0.99696 -0.24700 23 N 2 py Ryd( 3p) 0.00021 0.67729 24 N 2 pz Val( 2p) 1.23402 -0.21809 25 N 2 pz Ryd( 3p) 0.00366 0.66229 26 N 2 dxy Ryd( 3d) 0.00000 1.67590 27 N 2 dxz Ryd( 3d) 0.00283 1.90372 28 N 2 dyz Ryd( 3d) 0.00283 1.90372 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67590 30 N 2 dz2 Ryd( 3d) 0.00166 2.36977
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.00000 1.99986 4.97520 0.02494 7.00000
N 2 0.00000 1.99986 4.97520 0.02494 7.00000
=======================================================================
* Total * 0.00000 3.99973 9.95040 0.04987 14.00000
Natural Population -------------------------------------------------------- Core 3.99973 ( 99.9932% of 4) Valence 9.95040 ( 99.5040% of 10) Natural Minimal Basis 13.95013 ( 99.6438% of 14) Natural Rydberg Basis 0.04987 ( 0.3562% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.75)2p( 3.23)3S( 0.01)3d( 0.01)
N 2 [core]2S( 1.75)2p( 3.23)3S( 0.01)3d( 0.01)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 13.99613 0.00387 2 3 0 2 0 0 0.01
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99973 ( 99.993% of 4) Valence Lewis 9.99640 ( 99.964% of 10) ================== ============================ Total Lewis 13.99613 ( 99.972% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00387 ( 0.028% of 14) ================== ============================ Total non-Lewis 0.00387 ( 0.028% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 25.93%)p 2.85( 73.92%)d 0.01( 0.14%)
0.0000 -0.4980 0.1064 0.0000 0.0000
0.0000 0.0000 0.0000 0.8587 0.0442
0.0000 0.0000 0.0000 0.0000 -0.0377
( 50.00%) 0.7071* N 2 s( 25.93%)p 2.85( 73.92%)d 0.01( 0.14%)
0.0000 -0.4980 0.1064 0.0000 0.0000
0.0000 0.0000 0.0000 -0.8587 -0.0442
0.0000 0.0000 0.0000 0.0000 -0.0377
2. (2.00000) BD ( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
0.0000 0.0000 0.0000 0.0000 0.9985
-0.0146 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0532 0.0000 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
0.0000 0.0000 0.0000 0.0000 0.9985
-0.0146 0.0000 0.0000 0.0000 0.0000
0.0000 0.0532 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9985 -0.0146 0.0000 0.0000
0.0000 0.0000 -0.0532 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9985 -0.0146 0.0000 0.0000
0.0000 0.0000 0.0532 0.0000 0.0000
4. (1.99986) CR ( 1) N 1 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99986) CR ( 1) N 2 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99820) LP ( 1) N 1 s( 75.12%)p 0.33( 24.87%)d 0.00( 0.01%)
-0.0001 0.8662 0.0306 0.0000 0.0000
0.0000 0.0000 0.0000 0.4986 -0.0087
0.0000 0.0000 0.0000 0.0000 -0.0106
7. (1.99820) LP ( 1) N 2 s( 75.12%)p 0.33( 24.87%)d 0.00( 0.01%)
-0.0001 0.8662 0.0306 0.0000 0.0000
0.0000 0.0000 0.0000 -0.4986 0.0087
0.0000 0.0000 0.0000 0.0000 -0.0106
8. (0.00192) RY*( 1) N 1 s( 18.33%)p 4.45( 81.56%)d 0.01( 0.11%)
0.0000 0.0379 0.4264 -0.0051 0.0000
0.0000 0.0000 0.0000 -0.0756 0.8999
0.0000 0.0000 0.0000 0.0000 0.0339
9. (0.00001) RY*( 2) N 1 s( 2.88%)p 0.09( 0.25%)d33.64( 96.87%)
10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) N 1 s( 79.58%)p 0.24( 19.39%)d 0.01( 1.02%)
13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%)
15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%)
16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) N 1 s( 98.15%)p 0.00( 0.01%)d 0.02( 1.84%)
18. (0.00192) RY*( 1) N 2 s( 18.33%)p 4.45( 81.56%)d 0.01( 0.11%)
0.0000 0.0379 0.4264 -0.0051 0.0000
0.0000 0.0000 0.0000 0.0756 -0.8999
0.0000 0.0000 0.0000 0.0000 0.0339
19. (0.00001) RY*( 2) N 2 s( 2.88%)p 0.09( 0.25%)d33.64( 96.87%)
20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) N 2 s( 79.58%)p 0.24( 19.39%)d 0.01( 1.02%)
23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%)
25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%)
26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00000) RY*(10) N 2 s( 98.15%)p 0.00( 0.01%)d 0.02( 1.84%)
28. (0.00000) BD*( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 25.93%)p 2.85( 73.92%)d 0.01( 0.14%)
( 50.00%) -0.7071* N 2 s( 25.93%)p 2.85( 73.92%)d 0.01( 0.14%)
29. (0.00000) BD*( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
30. (0.00000) BD*( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 1.88 15.07 0.150 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.88 15.07 0.150 6. LP ( 1) N 1 / 18. RY*( 1) N 2 2.31 1.41 0.051 7. LP ( 1) N 2 / 8. RY*( 1) N 1 2.31 1.41 0.051
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (N2)
1. BD ( 1) N 1 - N 2 2.00000 -0.93948
2. BD ( 2) N 1 - N 2 2.00000 -0.41078
3. BD ( 3) N 1 - N 2 2.00000 -0.41078
4. CR ( 1) N 1 1.99986 -14.34813 18(v)
5. CR ( 1) N 2 1.99986 -14.34813 8(v)
6. LP ( 1) N 1 1.99820 -0.68311 18(v)
7. LP ( 1) N 2 1.99820 -0.68311 8(v)
8. RY*( 1) N 1 0.00192 0.72240
9. RY*( 2) N 1 0.00001 2.35027
10. RY*( 3) N 1 0.00000 0.67873
11. RY*( 4) N 1 0.00000 0.67873
12. RY*( 5) N 1 0.00000 0.82535
13. RY*( 6) N 1 0.00000 1.67590
14. RY*( 7) N 1 0.00000 1.90130
15. RY*( 8) N 1 0.00000 1.90130
16. RY*( 9) N 1 0.00000 1.67590
17. RY*( 10) N 1 0.00000 3.28844
18. RY*( 1) N 2 0.00192 0.72240
19. RY*( 2) N 2 0.00001 2.35027
20. RY*( 3) N 2 0.00000 0.67873
21. RY*( 4) N 2 0.00000 0.67873
22. RY*( 5) N 2 0.00000 0.82535
23. RY*( 6) N 2 0.00000 1.67590
24. RY*( 7) N 2 0.00000 1.90130
25. RY*( 8) N 2 0.00000 1.90130
26. RY*( 9) N 2 0.00000 1.67590
27. RY*( 10) N 2 0.00000 3.28844
28. BD*( 1) N 1 - N 2 0.00000 0.44601
29. BD*( 2) N 1 - N 2 0.00000 -0.08127
30. BD*( 3) N 1 - N 2 0.00000 -0.08127
-------------------------------
Total Lewis 13.99613 ( 99.9724%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00387 ( 0.0276%)
-------------------------------
Total unit 1 14.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 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 -0.299612204
2 7 0.000000000 0.000000000 0.299612204
-------------------------------------------------------------------
Cartesian Forces: Max 0.299612204 RMS 0.172981187
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.299612204 RMS 0.299612204
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 0.67193
ITU= 0
Eigenvalues --- 0.67193
RFO step: Lambda=-1.14190309D-01 EMin= 6.71931335D-01
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.787
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000
Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45664 -0.29961 0.00000 -0.30000 -0.30000 2.15664
Item Value Threshold Converged?
Maximum Force 0.299612 0.000450 NO
RMS Force 0.299612 0.000300 NO
Maximum Displacement 0.150000 0.001800 NO
RMS Displacement 0.212132 0.001200 NO
Predicted change in Energy=-5.964675D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.570623
2 7 0 0.000000 0.000000 -0.570623
---------------------------------------------------------------------
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 0.570623
2 7 0 0.000000 0.000000 -0.570623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 55.4197591 55.4197591
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 22.7204863756 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 7.36D-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: "H:\1styearlab\01503585N2_OPT.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)
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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.
Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -109.520773807 A.U. after 8 cycles
NFock= 8 Conv=0.83D-08 -V/T= 2.0114
Calling FoFJK, ICntrl= 2127 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 -0.095156661
2 7 0.000000000 0.000000000 0.095156661
-------------------------------------------------------------------
Cartesian Forces: Max 0.095156661 RMS 0.054938724
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.095156661 RMS 0.095156661
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= -6.62D-02 DEPred=-5.96D-02 R= 1.11D+00
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 0.68152
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.68152
RFO step: Lambda= 0.00000000D+00 EMin= 6.81518477D-01
Quartic linear search produced a step of 0.23407.
Iteration 1 RMS(Cart)= 0.04965292 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.15D-18 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.15664 -0.09516 -0.07022 0.00000 -0.07022 2.08642
Item Value Threshold Converged?
Maximum Force 0.095157 0.000450 NO
RMS Force 0.095157 0.000300 NO
Maximum Displacement 0.035110 0.001800 NO
RMS Displacement 0.049653 0.001200 NO
Predicted change in Energy=-5.001661D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.552044
2 7 0 0.000000 0.000000 -0.552044
---------------------------------------------------------------------
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 0.552044
2 7 0 0.000000 0.000000 -0.552044
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.2129024 59.2129024
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 23.4851577647 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.30D-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: "H:\1styearlab\01503585N2_OPT.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) (PIU) (PIU) (SGG)
Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
(PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU)
(SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU)
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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.
Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -109.524122982 A.U. after 7 cycles
NFock= 7 Conv=0.50D-08 -V/T= 2.0096
Calling FoFJK, ICntrl= 2127 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 0.004282678
2 7 0.000000000 0.000000000 -0.004282678
-------------------------------------------------------------------
Cartesian Forces: Max 0.004282678 RMS 0.002472606
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004282678 RMS 0.004282678
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 -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
DE= -3.35D-03 DEPred=-5.00D-03 R= 6.70D-01
TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 8.4853D-01 2.1066D-01
Trust test= 6.70D-01 RLast= 7.02D-02 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 1.41611
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.41611
RFO step: Lambda= 0.00000000D+00 EMin= 1.41611465D+00
Quartic linear search produced a step of -0.03798.
Iteration 1 RMS(Cart)= 0.00188601 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 8.17D-20 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08642 0.00428 0.00267 0.00000 0.00267 2.08909
Item Value Threshold Converged?
Maximum Force 0.004283 0.000450 NO
RMS Force 0.004283 0.000300 NO
Maximum Displacement 0.001334 0.001800 YES
RMS Displacement 0.001886 0.001200 NO
Predicted change in Energy=-6.385680D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
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 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0618005 59.0618005
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 23.4551734317 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.34D-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: "H:\1styearlab\01503585N2_OPT.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) (PIU) (PIU) (SGG)
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=995061.
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(RB3LYP) = -109.524128676 A.U. after 6 cycles
NFock= 6 Conv=0.50D-09 -V/T= 2.0097
Calling FoFJK, ICntrl= 2127 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 -0.000006321
2 7 0.000000000 0.000000000 0.000006321
-------------------------------------------------------------------
Cartesian Forces: Max 0.000006321 RMS 0.000003649
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000006321 RMS 0.000006321
Search for a local minimum.
Step number 4 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 3 4
DE= -5.69D-06 DEPred=-6.39D-06 R= 8.92D-01
TightC=F SS= 1.41D+00 RLast= 2.67D-03 DXNew= 8.4853D-01 8.0017D-03
Trust test= 8.92D-01 RLast= 2.67D-03 DXMaxT set to 5.05D-01
The second derivative matrix:
R1
R1 1.60804
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.60804
RFO step: Lambda= 0.00000000D+00 EMin= 1.60804298D+00
Quartic linear search produced a step of -0.00148.
Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.21D-22 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08909 -0.00001 0.00000 0.00000 0.00000 2.08909
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000003 0.001200 YES
Predicted change in Energy=-1.242352D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -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 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
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 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0618005 59.0618005
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
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 is 1-SGG.
Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240
Alpha occ. eigenvalues -- -0.46240 -0.42687
Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590
Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78520
Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800
Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369
Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240
1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000
2 2S 0.02476 0.02456 0.33962 0.33497 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000
6 3S 0.00196 0.00542 0.19062 0.53486 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000
10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000
11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000
12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000
17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000
21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000
25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000
26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000
27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.46240 -0.42687 -0.02412 -0.02412 0.41366
1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981
2 2S 0.00000 0.10557 0.00000 0.00000 0.24494
3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000
4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000
5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329
6 3S 0.00000 0.34074 0.00000 0.00000 3.85301
7 3PX 0.00000 0.00000 0.55955 0.00000 0.00000
8 3PY 0.23422 0.00000 0.00000 0.55955 0.00000
9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58356
10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111
11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111
12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000
15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000
16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981
17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494
18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000
19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000
20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329
21 3S 0.00000 0.34074 0.00000 0.00000 -3.85301
22 3PX 0.00000 0.00000 -0.55955 0.00000 0.00000
23 3PY 0.23422 0.00000 0.00000 -0.55955 0.00000
24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58356
25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111
26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111
27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000
30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115
1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
2 2S 0.45991 0.00000 0.00000 -0.73279 0.00000
3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548
4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000
6 3S -0.31153 0.00000 0.00000 1.03741 0.00000
7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683
8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000
10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693
15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000
16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
17 2S 0.45991 0.00000 0.00000 -0.73279 0.00000
18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548
19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000
21 3S -0.31153 0.00000 0.00000 1.03741 0.00000
22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683
23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000
25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693
30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75115 0.78520 1.23891 1.44991 1.44991
1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000
2 2S 0.00000 -0.24426 -1.27264 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
6 3S 0.00000 1.24281 6.89713 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01562 -3.12454 0.00000 0.00000
10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505
11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505
12 4ZZ 0.00000 -0.31293 0.01061 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24426 1.27264 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
21 3S 0.00000 -1.24281 -6.89713 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01562 -3.12454 0.00000 0.00000
25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505
26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505
27 4ZZ 0.00000 0.31293 -0.01061 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547
2 2S 0.00000 0.00000 0.00000 0.00000 0.34620
3 2PX 0.00000 0.26229 0.00000 0.00000 0.00000
4 2PY 0.26229 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725
6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844
7 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000
8 3PY -0.05546 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337
10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677
11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019
13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000
14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000
15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547
17 2S 0.00000 0.00000 0.00000 0.00000 0.34620
18 2PX 0.00000 0.26229 0.00000 0.00000 0.00000
19 2PY 0.26229 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725
21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844
22 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000
23 3PY -0.05546 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337
25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677
26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019
28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000
29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000
30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.59369 2.59369 2.81673 3.28940 3.58818
1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35228
2 2S 0.00000 0.00000 0.43797 1.27467 0.54797
3 2PX 0.00000 -0.23456 0.00000 0.00000 0.00000
4 2PY -0.23456 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08742 -0.13975 0.41626
6 3S 0.00000 0.00000 3.22496 0.81712 3.95505
7 3PX 0.00000 -0.48348 0.00000 0.00000 0.00000
8 3PY -0.48348 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.72696 0.05301 -1.23981
10 4XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154
11 4YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154
12 4ZZ 0.00000 0.00000 1.34846 -1.09206 -1.19450
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 1.10799 0.00000 0.00000 0.00000
15 4YZ 1.10799 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35228
17 2S 0.00000 0.00000 -0.43797 1.27467 -0.54797
18 2PX 0.00000 0.23456 0.00000 0.00000 0.00000
19 2PY 0.23456 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08742 0.13975 0.41626
21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95505
22 3PX 0.00000 0.48348 0.00000 0.00000 0.00000
23 3PY 0.48348 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.72696 -0.05301 -1.23981
25 4XX 0.00000 0.00000 0.49823 -0.79686 1.08154
26 4YY 0.00000 0.00000 0.49823 -0.79686 1.08154
27 4ZZ 0.00000 0.00000 -1.34846 -1.09206 1.19450
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 1.10799 0.00000 0.00000 0.00000
30 4YZ 1.10799 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07616
2 2S -0.15415 0.47981
3 2PX 0.00000 0.00000 0.41149
4 2PY 0.00000 0.00000 0.00000 0.41149
5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856
6 3S -0.25414 0.56011 0.00000 0.00000 0.45429
7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041
10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803
11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803
12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000
16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568
17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256
18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000
20 2PZ -0.08568 0.20256 0.00000 0.00000 -0.43504
21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389
22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16693
25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904
26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904
27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000
6 7 8 9 10
6 3S 0.87711
7 3PX 0.00000 0.10972
8 3PY 0.00000 0.00000 0.10972
9 3PZ 0.18689 0.00000 0.00000 0.08569
10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052
11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052
12 4ZZ -0.04750 0.00000 0.00000 -0.01677 -0.00052
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000
16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417
17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783
18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000
20 2PZ 0.00389 0.00000 0.00000 -0.16693 -0.00904
21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209
22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000
24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199
25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037
26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037
27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00052
12 4ZZ -0.00052 0.00491
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00301
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000
17 2S -0.00783 0.03072 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518
20 2PZ -0.00904 0.02178 0.00000 0.00000 0.00000
21 3S -0.00209 0.02439 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817
24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000
25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000
26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000
27 4ZZ -0.00079 0.00034 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 -0.00301 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301
16 17 18 19 20
16 2 N 1S 2.07616
17 2S -0.15415 0.47981
18 2PX 0.00000 0.00000 0.41149
19 2PY 0.00000 0.00000 0.00000 0.41149
20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856
21 3S -0.25414 0.56011 0.00000 0.00000 -0.45429
22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041
25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803
26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803
27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000
21 22 23 24 25
21 3S 0.87711
22 3PX 0.00000 0.10972
23 3PY 0.00000 0.00000 0.10972
24 3PZ -0.18689 0.00000 0.00000 0.08569
25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052
26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052
27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00052
27 4ZZ -0.00052 0.00491
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00301
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07616
2 2S -0.03425 0.47981
3 2PX 0.00000 0.00000 0.41149
4 2PY 0.00000 0.00000 0.00000 0.41149
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856
6 3S -0.04368 0.43437 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446
10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000
11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000
12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414
17 2S -0.00043 0.00625 0.00000 0.00000 0.06009
18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000
20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829
21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093
22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000
24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989
25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139
26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139
27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000
6 7 8 9 10
6 3S 0.87711
7 3PX 0.00000 0.10972
8 3PY 0.00000 0.00000 0.10972
9 3PZ 0.00000 0.00000 0.00000 0.08569
10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052
11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017
12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017
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 0.00397 0.00000 0.00000 -0.00120 0.00001
17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093
18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000
20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139
21 3S -0.16831 0.00000 0.00000 -0.03235 -0.00067
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 -0.03235 0.00000 0.00000 -0.00329 -0.00098
25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006
26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002
27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00052
12 4ZZ -0.00017 0.00491
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00301
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000
17 2S -0.00093 0.01435 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009
20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000
21 3S -0.00067 0.01092 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409
24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000
26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000
27 4ZZ -0.00021 0.00016 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 0.00131 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131
16 17 18 19 20
16 2 N 1S 2.07616
17 2S -0.03425 0.47981
18 2PX 0.00000 0.00000 0.41149
19 2PY 0.00000 0.00000 0.00000 0.41149
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856
21 3S -0.04368 0.43437 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446
25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000
26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000
27 4ZZ -0.00035 -0.00932 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 0.87711
22 3PX 0.00000 0.10972
23 3PY 0.00000 0.00000 0.10972
24 3PZ 0.00000 0.00000 0.00000 0.08569
25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052
26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017
27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017
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 0.00052
27 4ZZ -0.00017 0.00491
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00301
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
Gross orbital populations:
1
1 1 N 1S 1.99299
2 2S 0.88935
3 2PX 0.63574
4 2PY 0.63574
5 2PZ 0.96486
6 3S 0.98351
7 3PX 0.34577
8 3PY 0.34577
9 3PZ 0.19767
10 4XX -0.01383
11 4YY -0.01383
12 4ZZ -0.00072
13 4XY 0.00000
14 4XZ 0.01850
15 4YZ 0.01850
16 2 N 1S 1.99299
17 2S 0.88935
18 2PX 0.63574
19 2PY 0.63574
20 2PZ 0.96486
21 3S 0.98351
22 3PX 0.34577
23 3PY 0.34577
24 3PZ 0.19767
25 4XX -0.01383
26 4YY -0.01383
27 4ZZ -0.00072
28 4XY 0.00000
29 4XZ 0.01850
30 4YZ 0.01850
Condensed to atoms (all electrons):
1 2
1 N 6.450383 0.549617
2 N 0.549617 6.450383
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>= 38.8469
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= -10.0489 YY= -10.0489 ZZ= -11.6070
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5194 YY= 0.5194 ZZ= -1.0387
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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5671 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.345517343170D+01 E-N=-3.026345849890D+02 KE= 1.084740615877D+02
Symmetry AG KE= 5.302687098745D+01
Symmetry B1G KE= 1.382920928104D-34
Symmetry B2G KE= 9.456100773675D-33
Symmetry B3G KE= 9.597247750548D-33
Symmetry AU KE= 4.501356788057D-34
Symmetry B1U KE= 4.865764030451D+01
Symmetry B2U KE= 3.394775147861D+00
Symmetry B3U KE= 3.394775147861D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -14.446765 21.954600
2 (SGU)--O -14.445118 21.970867
3 (SGG)--O -1.123834 2.539918
4 (SGU)--O -0.553423 2.357953
5 (PIU)--O -0.462399 1.697388
6 (PIU)--O -0.462399 1.697388
7 (SGG)--O -0.426875 2.018918
8 (PIG)--V -0.024121 2.078641
9 (PIG)--V -0.024121 2.078641
10 (SGU)--V 0.413660 1.621590
11 (SGG)--V 0.591052 1.501999
12 (PIU)--V 0.605900 2.341449
13 (PIU)--V 0.605900 2.341449
14 (SGG)--V 0.640052 2.074482
15 (PIG)--V 0.751154 2.680775
16 (PIG)--V 0.751154 2.680775
17 (SGU)--V 0.785204 3.559767
18 (SGU)--V 1.238909 2.872861
19 (DLTG)--V 1.449912 2.592486
20 (DLTG)--V 1.449912 2.592486
21 (PIU)--V 1.548000 2.994393
22 (PIU)--V 1.548000 2.994393
23 (DLTU)--V 1.939013 3.095257
24 (DLTU)--V 1.939013 3.095257
25 (SGG)--V 2.404337 4.078032
26 (PIG)--V 2.593694 3.925280
27 (PIG)--V 2.593694 3.925280
28 (SGU)--V 2.816731 5.872788
29 (SGG)--V 3.289400 8.512726
30 (SGU)--V 3.588177 9.618853
Total kinetic energy from orbitals= 1.084740615877D+02
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: N2 optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99975 -14.23055
2 N 1 S Val( 2S) 1.62481 -0.66455
3 N 1 S Ryd( 3S) 0.02193 0.91130
4 N 1 S Ryd( 4S) 0.00002 3.37467
5 N 1 px Val( 2p) 0.99541 -0.22154
6 N 1 px Ryd( 3p) 0.00004 0.67327
7 N 1 py Val( 2p) 0.99541 -0.22154
8 N 1 py Ryd( 3p) 0.00004 0.67327
9 N 1 pz Val( 2p) 1.34167 -0.18558
10 N 1 pz Ryd( 3p) 0.00667 0.62727
11 N 1 dxy Ryd( 3d) 0.00000 1.69446
12 N 1 dxz Ryd( 3d) 0.00455 2.05438
13 N 1 dyz Ryd( 3d) 0.00455 2.05438
14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446
15 N 1 dz2 Ryd( 3d) 0.00514 2.55319
16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.00000 1.99975 4.95730 0.04294 7.00000
N 2 0.00000 1.99975 4.95730 0.04294 7.00000
=======================================================================
* Total * 0.00000 3.99951 9.91461 0.08589 14.00000
Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
0.0000 -0.6026 0.1212 -0.0015 0.0000
0.0000 0.0000 0.0000 0.7847 0.0499
0.0000 0.0000 0.0000 0.0000 -0.0628
( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
0.0000 -0.6026 0.1212 -0.0015 0.0000
0.0000 0.0000 0.0000 -0.7847 -0.0499
0.0000 0.0000 0.0000 0.0000 -0.0628
2. (2.00000) BD ( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0062 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0675 0.0000 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0062 0.0000 0.0000 0.0000 0.0000
0.0000 0.0675 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0062 0.0000 0.0000
0.0000 0.0000 -0.0675 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0062 0.0000 0.0000
0.0000 0.0000 0.0675 0.0000 0.0000
4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%)
-0.0003 0.7955 0.0459 -0.0006 0.0000
0.0000 0.0000 0.0000 0.6034 -0.0218
0.0000 0.0000 0.0000 0.0000 -0.0228
7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%)
-0.0003 0.7955 0.0459 -0.0006 0.0000
0.0000 0.0000 0.0000 -0.6034 0.0218
0.0000 0.0000 0.0000 0.0000 -0.0228
8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%)
0.0000 0.0622 0.6802 0.0530 0.0000
0.0000 0.0000 0.0000 -0.1142 0.7028
0.0000 0.0000 0.0000 0.0000 -0.1539
9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%)
13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%)
0.0000 0.0622 0.6802 0.0530 0.0000
0.0000 0.0000 0.0000 0.1142 -0.7028
0.0000 0.0000 0.0000 0.0000 -0.1539
19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%)
23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
28. (0.00000) BD*( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
29. (0.00000) BD*( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
30. (0.00000) BD*( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- --
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (N2)
1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g)
2. BD ( 2) N 1 - N 2 2.00000 -0.46240
3. BD ( 3) N 1 - N 2 2.00000 -0.46240
4. CR ( 1) N 1 1.99975 -14.23124 18(v)
5. CR ( 1) N 2 1.99975 -14.23124 8(v)
6. LP ( 1) N 1 1.99367 -0.63887 18(v)
7. LP ( 1) N 2 1.99367 -0.63887 8(v)
8. RY*( 1) N 1 0.00653 0.73202
9. RY*( 2) N 1 0.00004 1.44194
10. RY*( 3) N 1 0.00000 0.67427
11. RY*( 4) N 1 0.00000 0.67427
12. RY*( 5) N 1 0.00000 3.33419
13. RY*( 6) N 1 0.00000 1.69446
14. RY*( 7) N 1 0.00000 2.05054
15. RY*( 8) N 1 0.00000 2.05054
16. RY*( 9) N 1 0.00000 1.69446
17. RY*( 10) N 1 0.00000 1.91883
18. RY*( 1) N 2 0.00653 0.73202
19. RY*( 2) N 2 0.00004 1.44194
20. RY*( 3) N 2 0.00000 0.67427
21. RY*( 4) N 2 0.00000 0.67427
22. RY*( 5) N 2 0.00000 3.33419
23. RY*( 6) N 2 0.00000 1.69446
24. RY*( 7) N 2 0.00000 2.05054
25. RY*( 8) N 2 0.00000 2.05054
26. RY*( 9) N 2 0.00000 1.69446
27. RY*( 10) N 2 0.00000 1.91883
28. BD*( 1) N 1 - N 2 0.00000 0.89835
29. BD*( 2) N 1 - N 2 0.00000 0.02502
30. BD*( 3) N 1 - N 2 0.00000 0.02502
-------------------------------
Total Lewis 13.98685 ( 99.9061%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.01314 ( 0.0939%)
-------------------------------
Total unit 1 14.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|N2|YC14518|2
8-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g
rid=ultrafine pop=(full,nbo)||N2 optimisation||0,1|N,0.,0.,0.552749765
3|N,0.,0.,-0.5527497653||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.
5241287|RMSD=4.968e-010|RMSF=3.649e-006|Dipole=0.,0.,0.|Quadrupole=0.3
86136,0.386136,-0.7722719,0.,0.,0.|PG=D*H [C*(N1.N1)]||@
EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE
ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE
THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE
"LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE.
FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE
ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE.
SO LETS DERIVE A WAVEFUNCTION.....6-31G*
USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE.
BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC.
WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC.
AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST
SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST.
SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION.
INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS.
AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS,
THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS.
IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER
FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER.
-- THOMAS A. HOLME, 1983
Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Feb 28 09:40:51 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,18=1,28=1,40=1/1,7;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "H:\1styearlab\01503585N2_OPT.chk"
---------------
N2 optimisation
---------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.,0.,0.5527497653
N,0,0.,0.,-0.5527497653
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 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 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
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 0.552750
2 7 0 0.000000 0.000000 -0.552750
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0618005 59.0618005
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 23.4551734317 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.34D-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: "H:\1styearlab\01503585N2_OPT.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) (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)
Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
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.
Skip diagonalization as Alpha Fock matrix is already diagonal.
SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles
NFock= 1 Conv=0.00D+00 -V/T= 2.0097
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 30
NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0
NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 3 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
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=971140.
There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6.
6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00.
AX will form 6 AO Fock derivatives at one time.
6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00.
6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02.
6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03.
6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04.
4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06.
1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension 35 with 6 vectors.
Isotropic polarizability for W= 0.000000 8.54 Bohr**3.
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) (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 is 1-SGG.
Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240
Alpha occ. eigenvalues -- -0.46240 -0.42687
Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590
Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78520
Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800
Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369
Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240
1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000
2 2S 0.02476 0.02456 0.33962 0.33497 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359
5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000
6 3S 0.00196 0.00542 0.19062 0.53486 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422
9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000
10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000
11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000
12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 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 -0.03878
16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000
17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359
20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000
21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422
24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000
25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000
26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000
27 4ZZ -0.00575 0.00410 0.02120 0.03356 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 0.03878
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.46240 -0.42687 -0.02412 -0.02412 0.41366
1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981
2 2S 0.00000 0.10557 0.00000 0.00000 0.24494
3 2PX 0.45359 0.00000 0.00000 0.50483 0.00000
4 2PY 0.00000 0.00000 0.50483 0.00000 0.00000
5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329
6 3S 0.00000 0.34074 0.00000 0.00000 3.85301
7 3PX 0.23422 0.00000 0.00000 0.55955 0.00000
8 3PY 0.00000 0.00000 0.55955 0.00000 0.00000
9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58356
10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111
11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111
12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.03878 0.00000 0.00000 0.01323 0.00000
15 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000
16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981
17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494
18 2PX 0.45359 0.00000 0.00000 -0.50483 0.00000
19 2PY 0.00000 0.00000 -0.50483 0.00000 0.00000
20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329
21 3S 0.00000 0.34074 0.00000 0.00000 -3.85301
22 3PX 0.23422 0.00000 0.00000 -0.55955 0.00000
23 3PY 0.00000 0.00000 -0.55955 0.00000 0.00000
24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58356
25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111
26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111
27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.03878 0.00000 0.00000 0.01323 0.00000
30 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115
1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
2 2S 0.45991 0.00000 0.00000 -0.73279 0.00000
3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548
4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000
6 3S -0.31153 0.00000 0.00000 1.03741 0.00000
7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683
8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000
10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693
15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000
16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
17 2S 0.45991 0.00000 0.00000 -0.73279 0.00000
18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548
19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000
21 3S -0.31153 0.00000 0.00000 1.03741 0.00000
22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683
23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000
25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693
30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75115 0.78520 1.23891 1.44991 1.44991
1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000
2 2S 0.00000 -0.24426 -1.27264 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
6 3S 0.00000 1.24281 6.89713 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01562 -3.12454 0.00000 0.00000
10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505
11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505
12 4ZZ 0.00000 -0.31293 0.01061 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24426 1.27264 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
21 3S 0.00000 -1.24281 -6.89713 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01562 -3.12454 0.00000 0.00000
25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505
26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505
27 4ZZ 0.00000 0.31293 -0.01061 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547
2 2S 0.00000 0.00000 0.00000 0.00000 0.34620
3 2PX 0.26229 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.26229 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725
6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844
7 3PX -0.05546 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337
10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677
11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019
13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000
14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547
17 2S 0.00000 0.00000 0.00000 0.00000 0.34620
18 2PX 0.26229 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.26229 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725
21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844
22 3PX -0.05546 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337
25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677
26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019
28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000
29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.59369 2.59369 2.81673 3.28940 3.58818
1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35228
2 2S 0.00000 0.00000 0.43797 1.27467 0.54797
3 2PX -0.23456 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.23456 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08742 -0.13975 0.41626
6 3S 0.00000 0.00000 3.22496 0.81712 3.95505
7 3PX -0.48348 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.48348 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.72696 0.05301 -1.23981
10 4XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154
11 4YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154
12 4ZZ 0.00000 0.00000 1.34846 -1.09206 -1.19450
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35228
17 2S 0.00000 0.00000 -0.43797 1.27467 -0.54797
18 2PX 0.23456 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.23456 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08742 0.13975 0.41626
21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95505
22 3PX 0.48348 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.48348 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.72696 -0.05301 -1.23981
25 4XX 0.00000 0.00000 0.49823 -0.79686 1.08154
26 4YY 0.00000 0.00000 0.49823 -0.79686 1.08154
27 4ZZ 0.00000 0.00000 -1.34846 -1.09206 1.19450
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07616
2 2S -0.15415 0.47981
3 2PX 0.00000 0.00000 0.41149
4 2PY 0.00000 0.00000 0.00000 0.41149
5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856
6 3S -0.25414 0.56011 0.00000 0.00000 0.45429
7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041
10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803
11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803
12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000
16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568
17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256
18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000
20 2PZ -0.08568 0.20256 0.00000 0.00000 -0.43504
21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389
22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16693
25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904
26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904
27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000
6 7 8 9 10
6 3S 0.87711
7 3PX 0.00000 0.10972
8 3PY 0.00000 0.00000 0.10972
9 3PZ 0.18689 0.00000 0.00000 0.08569
10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052
11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052
12 4ZZ -0.04750 0.00000 0.00000 -0.01677 -0.00052
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000
16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417
17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783
18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000
20 2PZ 0.00389 0.00000 0.00000 -0.16693 -0.00904
21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209
22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000
24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199
25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037
26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037
27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00052
12 4ZZ -0.00052 0.00491
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00301
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000
17 2S -0.00783 0.03072 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518
20 2PZ -0.00904 0.02178 0.00000 0.00000 0.00000
21 3S -0.00209 0.02439 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817
24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000
25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000
26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000
27 4ZZ -0.00079 0.00034 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 -0.00301 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301
16 17 18 19 20
16 2 N 1S 2.07616
17 2S -0.15415 0.47981
18 2PX 0.00000 0.00000 0.41149
19 2PY 0.00000 0.00000 0.00000 0.41149
20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856
21 3S -0.25414 0.56011 0.00000 0.00000 -0.45429
22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000
24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041
25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803
26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803
27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000
21 22 23 24 25
21 3S 0.87711
22 3PX 0.00000 0.10972
23 3PY 0.00000 0.00000 0.10972
24 3PZ -0.18689 0.00000 0.00000 0.08569
25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052
26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052
27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00052
27 4ZZ -0.00052 0.00491
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00301
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07616
2 2S -0.03425 0.47981
3 2PX 0.00000 0.00000 0.41149
4 2PY 0.00000 0.00000 0.00000 0.41149
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856
6 3S -0.04368 0.43437 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446
10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000
11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000
12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414
17 2S -0.00043 0.00625 0.00000 0.00000 0.06009
18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000
20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829
21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093
22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000
24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989
25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139
26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139
27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000
6 7 8 9 10
6 3S 0.87711
7 3PX 0.00000 0.10972
8 3PY 0.00000 0.00000 0.10972
9 3PZ 0.00000 0.00000 0.00000 0.08569
10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052
11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017
12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017
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 0.00397 0.00000 0.00000 -0.00120 0.00001
17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093
18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000
20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139
21 3S -0.16831 0.00000 0.00000 -0.03235 -0.00067
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 -0.03235 0.00000 0.00000 -0.00329 -0.00098
25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006
26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002
27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00052
12 4ZZ -0.00017 0.00491
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00301
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000
17 2S -0.00093 0.01435 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009
20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000
21 3S -0.00067 0.01092 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409
24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000
26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000
27 4ZZ -0.00021 0.00016 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 0.00131 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131
16 17 18 19 20
16 2 N 1S 2.07616
17 2S -0.03425 0.47981
18 2PX 0.00000 0.00000 0.41149
19 2PY 0.00000 0.00000 0.00000 0.41149
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856
21 3S -0.04368 0.43437 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446
25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000
26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000
27 4ZZ -0.00035 -0.00932 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 0.87711
22 3PX 0.00000 0.10972
23 3PY 0.00000 0.00000 0.10972
24 3PZ 0.00000 0.00000 0.00000 0.08569
25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052
26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017
27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017
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 0.00052
27 4ZZ -0.00017 0.00491
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00301
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301
Gross orbital populations:
1
1 1 N 1S 1.99299
2 2S 0.88935
3 2PX 0.63574
4 2PY 0.63574
5 2PZ 0.96486
6 3S 0.98351
7 3PX 0.34577
8 3PY 0.34577
9 3PZ 0.19767
10 4XX -0.01383
11 4YY -0.01383
12 4ZZ -0.00072
13 4XY 0.00000
14 4XZ 0.01850
15 4YZ 0.01850
16 2 N 1S 1.99299
17 2S 0.88935
18 2PX 0.63574
19 2PY 0.63574
20 2PZ 0.96486
21 3S 0.98351
22 3PX 0.34577
23 3PY 0.34577
24 3PZ 0.19767
25 4XX -0.01383
26 4YY -0.01383
27 4ZZ -0.00072
28 4XY 0.00000
29 4XZ 0.01850
30 4YZ 0.01850
Condensed to atoms (all electrons):
1 2
1 N 6.450383 0.549617
2 N 0.549617 6.450383
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
APT charges:
1
1 N 0.000000
2 N 0.000000
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N 0.000000
2 N 0.000000
Electronic spatial extent (au): <R**2>= 38.8469
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= -10.0489 YY= -10.0489 ZZ= -11.6070
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5194 YY= 0.5194 ZZ= -1.0387
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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5671 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.345517343170D+01 E-N=-3.026345849890D+02 KE= 1.084740615877D+02
Symmetry AG KE= 5.302687098745D+01
Symmetry B1G KE= 1.382920928104D-34
Symmetry B2G KE= 7.184561740662D-33
Symmetry B3G KE= 2.272767443356D-33
Symmetry AU KE= 4.501356788057D-34
Symmetry B1U KE= 4.865764030451D+01
Symmetry B2U KE= 3.394775147861D+00
Symmetry B3U KE= 3.394775147861D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -14.446765 21.954600
2 (SGU)--O -14.445118 21.970867
3 (SGG)--O -1.123834 2.539918
4 (SGU)--O -0.553423 2.357953
5 (PIU)--O -0.462399 1.697388
6 (PIU)--O -0.462399 1.697388
7 (SGG)--O -0.426875 2.018918
8 (PIG)--V -0.024121 2.078641
9 (PIG)--V -0.024121 2.078641
10 (SGU)--V 0.413660 1.621590
11 (SGG)--V 0.591052 1.501999
12 (PIU)--V 0.605900 2.341449
13 (PIU)--V 0.605900 2.341449
14 (SGG)--V 0.640052 2.074482
15 (PIG)--V 0.751154 2.680775
16 (PIG)--V 0.751154 2.680775
17 (SGU)--V 0.785204 3.559767
18 (SGU)--V 1.238909 2.872861
19 (DLTG)--V 1.449912 2.592486
20 (DLTG)--V 1.449912 2.592486
21 (PIU)--V 1.548000 2.994393
22 (PIU)--V 1.548000 2.994393
23 (DLTU)--V 1.939013 3.095257
24 (DLTU)--V 1.939013 3.095257
25 (SGG)--V 2.404337 4.078032
26 (PIG)--V 2.593694 3.925280
27 (PIG)--V 2.593694 3.925280
28 (SGU)--V 2.816731 5.872788
29 (SGG)--V 3.289400 8.512726
30 (SGU)--V 3.588177 9.618853
Total kinetic energy from orbitals= 1.084740615877D+02
Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334
Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.340
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: N2 optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 N 1 S Cor( 1S) 1.99975 -14.23055
2 N 1 S Val( 2S) 1.62481 -0.66455
3 N 1 S Ryd( 3S) 0.02193 0.91130
4 N 1 S Ryd( 4S) 0.00002 3.37467
5 N 1 px Val( 2p) 0.99541 -0.22154
6 N 1 px Ryd( 3p) 0.00004 0.67327
7 N 1 py Val( 2p) 0.99541 -0.22154
8 N 1 py Ryd( 3p) 0.00004 0.67327
9 N 1 pz Val( 2p) 1.34167 -0.18558
10 N 1 pz Ryd( 3p) 0.00667 0.62727
11 N 1 dxy Ryd( 3d) 0.00000 1.69446
12 N 1 dxz Ryd( 3d) 0.00455 2.05438
13 N 1 dyz Ryd( 3d) 0.00455 2.05438
14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446
15 N 1 dz2 Ryd( 3d) 0.00514 2.55319
16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.00000 1.99975 4.95730 0.04294 7.00000
N 2 0.00000 1.99975 4.95730 0.04294 7.00000
=======================================================================
* Total * 0.00000 3.99951 9.91461 0.08589 14.00000
Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
0.0000 -0.6026 0.1212 -0.0015 0.0000
0.0000 0.0000 0.0000 0.7847 0.0499
0.0000 0.0000 0.0000 0.0000 -0.0628
( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
0.0000 -0.6026 0.1212 -0.0015 0.0000
0.0000 0.0000 0.0000 -0.7847 -0.0499
0.0000 0.0000 0.0000 0.0000 -0.0628
2. (2.00000) BD ( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0062 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0675 0.0000 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0062 0.0000 0.0000 0.0000 0.0000
0.0000 0.0675 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0062 0.0000 0.0000
0.0000 0.0000 -0.0675 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0062 0.0000 0.0000
0.0000 0.0000 0.0675 0.0000 0.0000
4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0002 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%)
-0.0003 0.7955 0.0459 -0.0006 0.0000
0.0000 0.0000 0.0000 0.6034 -0.0218
0.0000 0.0000 0.0000 0.0000 -0.0228
7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%)
-0.0003 0.7955 0.0459 -0.0006 0.0000
0.0000 0.0000 0.0000 -0.6034 0.0218
0.0000 0.0000 0.0000 0.0000 -0.0228
8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%)
0.0000 0.0622 0.6802 0.0530 0.0000
0.0000 0.0000 0.0000 -0.1142 0.7028
0.0000 0.0000 0.0000 0.0000 -0.1539
9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%)
13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%)
0.0000 0.0622 0.6802 0.0530 0.0000
0.0000 0.0000 0.0000 0.1142 -0.7028
0.0000 0.0000 0.0000 0.0000 -0.1539
19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%)
23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
28. (0.00000) BD*( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%)
29. (0.00000) BD*( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
30. (0.00000) BD*( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%)
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- --
7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- --
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (N2)
1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g)
2. BD ( 2) N 1 - N 2 2.00000 -0.46240
3. BD ( 3) N 1 - N 2 2.00000 -0.46240
4. CR ( 1) N 1 1.99975 -14.23124 18(v)
5. CR ( 1) N 2 1.99975 -14.23124 8(v)
6. LP ( 1) N 1 1.99367 -0.63887 18(v)
7. LP ( 1) N 2 1.99367 -0.63887 8(v)
8. RY*( 1) N 1 0.00653 0.73202
9. RY*( 2) N 1 0.00004 1.44194
10. RY*( 3) N 1 0.00000 0.67427
11. RY*( 4) N 1 0.00000 0.67427
12. RY*( 5) N 1 0.00000 3.33419
13. RY*( 6) N 1 0.00000 1.69446
14. RY*( 7) N 1 0.00000 2.05054
15. RY*( 8) N 1 0.00000 2.05054
16. RY*( 9) N 1 0.00000 1.69446
17. RY*( 10) N 1 0.00000 1.91883
18. RY*( 1) N 2 0.00653 0.73202
19. RY*( 2) N 2 0.00004 1.44194
20. RY*( 3) N 2 0.00000 0.67427
21. RY*( 4) N 2 0.00000 0.67427
22. RY*( 5) N 2 0.00000 3.33419
23. RY*( 6) N 2 0.00000 1.69446
24. RY*( 7) N 2 0.00000 2.05054
25. RY*( 8) N 2 0.00000 2.05054
26. RY*( 9) N 2 0.00000 1.69446
27. RY*( 10) N 2 0.00000 1.91883
28. BD*( 1) N 1 - N 2 0.00000 0.89835
29. BD*( 2) N 1 - N 2 0.00000 0.02502
30. BD*( 3) N 1 - N 2 0.00000 0.02502
-------------------------------
Total Lewis 13.98685 ( 99.9061%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.01314 ( 0.0939%)
-------------------------------
Total unit 1 14.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- 0.0008 0.0017 0.0017 5.6667 5.6667 2457.3130
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 -- 2457.3130
Red. masses -- 14.0031
Frc consts -- 49.8189
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 30.55683 30.55683
X 0.00000 0.70711 0.70711
Y 0.00000 0.70711 -0.70711
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 2.83452
Rotational constant (GHZ): 59.061801
Zero-point vibrational energy 14698.0 (Joules/Mol)
3.51291 (Kcal/Mol)
Vibrational temperatures: 3535.52
(Kelvin)
Zero-point correction= 0.005598 (Hartree/Particle)
Thermal correction to Energy= 0.007959
Thermal correction to Enthalpy= 0.008903
Thermal correction to Gibbs Free Energy= -0.012852
Sum of electronic and zero-point Energies= -109.518531
Sum of electronic and thermal Energies= -109.516170
Sum of electronic and thermal Enthalpies= -109.515226
Sum of electronic and thermal Free Energies= -109.536980
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 4.994 4.970 45.786
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 35.924
Rotational 0.592 1.987 9.862
Vibrational 3.513 0.002 0.000
Q Log10(Q) Ln(Q)
Total Bot 0.815248D+06 5.911290 13.611248
Total V=0 0.306383D+09 8.486264 19.540346
Vib (Bot) 0.266090D-02 -2.574971 -5.929090
Vib (V=0) 0.100001D+01 0.000003 0.000007
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.582553D+07 6.765335 15.577760
Rotational 0.525928D+02 1.720926 3.962578
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000006321
2 7 0.000000000 0.000000000 0.000006321
-------------------------------------------------------------------
Cartesian Forces: Max 0.000006321 RMS 0.000003650
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000006321 RMS 0.000006321
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 1.59995
ITU= 0
Eigenvalues --- 1.59995
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.21D-22 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08909 -0.00001 0.00000 0.00000 0.00000 2.08909
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000002 0.001800 YES
RMS Displacement 0.000003 0.001200 YES
Predicted change in Energy=-1.248809D-11
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1055 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|N2|YC14518|2 8-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||N2 optimisation||0,1|N,0.,0.,0.5527497653|N,0.,0.,-0.5 527497653||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0 .000e+000|RMSF=3.650e-006|ZeroPoint=0.0055982|Thermal=0.0079587|Dipole =0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.|Polar=6.1378914,0.,6.1378914,0.,0.,13.3338061|PG=D*H [C*(N1.N1)] |NImag=0||0.00000851,0.,0.00000851,0.,0.,1.59994767,-0.00000851,0.,0., 0.00000851,0.,-0.00000851,0.,0.,0.00000851,0.,0.,-1.59994767,0.,0.,1.5 9994767||0.,0.,0.00000632,0.,0.,-0.00000632|||@
"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 09:41:19 2019.