HS4018 N2 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= 9512.
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
14-Mar-2019
******************************************
%chk=\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_o
pt.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. 0.546
N 0. 0. -0.546
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.092 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 0.546000
2 7 0 0.000000 0.000000 -0.546000
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.546000
2 7 0 0.000000 0.000000 -0.546000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951
Standard basis: 6-31G(d,p) (6D, 7F)
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.7451311547 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 5.98D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 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) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.523591113 A.U. after 8 cycles
NFock= 8 Conv=0.49D-08 -V/T= 2.0089
**********************************************************************
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 -- -14.44358 -14.44173 -1.13189 -0.54971 -0.46666
Alpha occ. eigenvalues -- -0.46666 -0.42736
Alpha virt. eigenvalues -- -0.01764 -0.01764 0.41944 0.58765 0.60327
Alpha virt. eigenvalues -- 0.60327 0.64056 0.75352 0.75352 0.80251
Alpha virt. eigenvalues -- 1.25296 1.44563 1.44563 1.56010 1.56010
Alpha virt. eigenvalues -- 1.94745 1.94745 2.41532 2.60728 2.60728
Alpha virt. eigenvalues -- 2.84460 3.29224 3.59935
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -14.44358 -14.44173 -1.13189 -0.54971 -0.46666
1 1 N 1S 0.70192 0.70212 -0.16128 -0.15189 0.00000
2 2S 0.02481 0.02470 0.33916 0.33244 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.45421
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00123 -0.00231 -0.23241 0.21751 0.00000
6 3S 0.00198 0.00568 0.18772 0.53592 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.23155
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00043 -0.00166 -0.03198 0.06423 0.00000
10 4XX -0.00571 -0.00608 -0.01382 -0.00107 0.00000
11 4YY -0.00571 -0.00608 -0.01382 -0.00107 0.00000
12 4ZZ -0.00575 -0.00405 0.02143 -0.03362 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03912
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.70192 -0.70212 -0.16128 0.15189 0.00000
17 2S 0.02481 -0.02470 0.33916 -0.33244 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.45421
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00123 -0.00231 0.23241 0.21751 0.00000
21 3S 0.00198 -0.00568 0.18772 -0.53592 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.23155
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00043 -0.00166 0.03198 0.06423 0.00000
25 4XX -0.00571 0.00608 -0.01382 0.00107 0.00000
26 4YY -0.00571 0.00608 -0.01382 0.00107 0.00000
27 4ZZ -0.00575 0.00405 0.02143 0.03362 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03912
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 -- -0.46666 -0.42736 -0.01764 -0.01764 0.41944
1 1 N 1S 0.00000 -0.05898 0.00000 0.00000 -0.09834
2 2S 0.00000 0.10554 0.00000 0.00000 0.24430
3 2PX 0.00000 0.00000 0.00000 0.50396 0.00000
4 2PY 0.45421 0.00000 0.50396 0.00000 0.00000
5 2PZ 0.00000 0.45851 0.00000 0.00000 -0.10327
6 3S 0.00000 0.34289 0.00000 0.00000 4.03516
7 3PX 0.00000 0.00000 0.00000 0.56982 0.00000
8 3PY 0.23155 0.00000 0.56982 0.00000 0.00000
9 3PZ 0.00000 0.19306 0.00000 0.00000 -2.65890
10 4XX 0.00000 0.00276 0.00000 0.00000 0.00024
11 4YY 0.00000 0.00276 0.00000 0.00000 0.00024
12 4ZZ 0.00000 -0.02897 0.00000 0.00000 0.05040
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.01337 0.00000
15 4YZ -0.03912 0.00000 0.01337 0.00000 0.00000
16 2 N 1S 0.00000 -0.05898 0.00000 0.00000 0.09834
17 2S 0.00000 0.10554 0.00000 0.00000 -0.24430
18 2PX 0.00000 0.00000 0.00000 -0.50396 0.00000
19 2PY 0.45421 0.00000 -0.50396 0.00000 0.00000
20 2PZ 0.00000 -0.45851 0.00000 0.00000 -0.10327
21 3S 0.00000 0.34289 0.00000 0.00000 -4.03516
22 3PX 0.00000 0.00000 0.00000 -0.56982 0.00000
23 3PY 0.23155 0.00000 -0.56982 0.00000 0.00000
24 3PZ 0.00000 -0.19306 0.00000 0.00000 -2.65890
25 4XX 0.00000 0.00276 0.00000 0.00000 -0.00024
26 4YY 0.00000 0.00276 0.00000 0.00000 -0.00024
27 4ZZ 0.00000 -0.02897 0.00000 0.00000 -0.05040
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.01337 0.00000
30 4YZ 0.03912 0.00000 0.01337 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.58765 0.60327 0.60327 0.64056 0.75352
1 1 N 1S 0.02760 0.00000 0.00000 0.01096 0.00000
2 2S 0.44424 0.00000 0.00000 -0.73999 0.00000
3 2PX 0.00000 0.62886 0.00000 0.00000 -0.68682
4 2PY 0.00000 0.00000 0.62886 0.00000 0.00000
5 2PZ -0.36476 0.00000 0.00000 -0.37076 0.00000
6 3S -0.28521 0.00000 0.00000 1.04304 0.00000
7 3PX 0.00000 -0.62707 0.00000 0.00000 1.22667
8 3PY 0.00000 0.00000 -0.62707 0.00000 0.00000
9 3PZ 0.90876 0.00000 0.00000 0.36398 0.00000
10 4XX 0.04504 0.00000 0.00000 -0.15022 0.00000
11 4YY 0.04504 0.00000 0.00000 -0.15022 0.00000
12 4ZZ 0.14781 0.00000 0.00000 -0.17942 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.08372 0.00000 0.00000 -0.05113
15 4YZ 0.00000 0.00000 -0.08372 0.00000 0.00000
16 2 N 1S 0.02760 0.00000 0.00000 0.01096 0.00000
17 2S 0.44424 0.00000 0.00000 -0.73999 0.00000
18 2PX 0.00000 0.62886 0.00000 0.00000 0.68682
19 2PY 0.00000 0.00000 0.62886 0.00000 0.00000
20 2PZ 0.36476 0.00000 0.00000 0.37076 0.00000
21 3S -0.28521 0.00000 0.00000 1.04304 0.00000
22 3PX 0.00000 -0.62707 0.00000 0.00000 -1.22667
23 3PY 0.00000 0.00000 -0.62707 0.00000 0.00000
24 3PZ -0.90876 0.00000 0.00000 -0.36398 0.00000
25 4XX 0.04504 0.00000 0.00000 -0.15022 0.00000
26 4YY 0.04504 0.00000 0.00000 -0.15022 0.00000
27 4ZZ 0.14781 0.00000 0.00000 -0.17942 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.08372 0.00000 0.00000 -0.05113
30 4YZ 0.00000 0.00000 0.08372 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75352 0.80251 1.25296 1.44563 1.44563
1 1 N 1S 0.00000 -0.06904 -0.01965 0.00000 0.00000
2 2S 0.00000 -0.26804 -1.27154 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68682 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72242 0.29232 0.00000 0.00000
6 3S 0.00000 1.53751 7.07368 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.22667 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.13508 -3.18387 0.00000 0.00000
10 4XX 0.00000 -0.01550 -0.23575 0.00000 0.56324
11 4YY 0.00000 -0.01550 -0.23575 0.00000 -0.56324
12 4ZZ 0.00000 -0.31788 0.03130 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65037 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.05113 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06904 0.01965 0.00000 0.00000
17 2S 0.00000 0.26804 1.27154 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68682 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72242 0.29232 0.00000 0.00000
21 3S 0.00000 -1.53751 -7.07368 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.22667 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.13508 -3.18387 0.00000 0.00000
25 4XX 0.00000 0.01550 0.23575 0.00000 0.56324
26 4YY 0.00000 0.01550 0.23575 0.00000 -0.56324
27 4ZZ 0.00000 0.31788 -0.03130 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65037 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.05113 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.56010 1.56010 1.94745 1.94745 2.41532
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.13222
2 2S 0.00000 0.00000 0.00000 0.00000 0.34522
3 2PX 0.00000 0.26923 0.00000 0.00000 0.00000
4 2PY 0.26923 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33082
6 3S 0.00000 0.00000 0.00000 0.00000 -0.53933
7 3PX 0.00000 -0.05910 0.00000 0.00000 0.00000
8 3PY -0.05910 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57521
10 4XX 0.00000 0.00000 0.00000 0.67711 0.67771
11 4YY 0.00000 0.00000 0.00000 -0.67711 0.67771
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55919
13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000
14 4XZ 0.00000 0.59926 0.00000 0.00000 0.00000
15 4YZ 0.59926 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.13222
17 2S 0.00000 0.00000 0.00000 0.00000 0.34522
18 2PX 0.00000 0.26923 0.00000 0.00000 0.00000
19 2PY 0.26923 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33082
21 3S 0.00000 0.00000 0.00000 0.00000 -0.53933
22 3PX 0.00000 -0.05910 0.00000 0.00000 0.00000
23 3PY -0.05910 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57521
25 4XX 0.00000 0.00000 0.00000 -0.67711 0.67771
26 4YY 0.00000 0.00000 0.00000 0.67711 0.67771
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55919
28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000
29 4XZ 0.00000 -0.59926 0.00000 0.00000 0.00000
30 4YZ -0.59926 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.60728 2.60728 2.84460 3.29224 3.59935
1 1 N 1S 0.00000 0.00000 0.00606 -0.24128 -0.35573
2 2S 0.00000 0.00000 0.50362 1.29222 0.52586
3 2PX -0.25420 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.25420 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.12677 -0.14168 0.42791
6 3S 0.00000 0.00000 3.25169 0.80834 4.07088
7 3PX -0.49247 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.49247 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.72108 0.06258 -1.27711
10 4XX 0.00000 0.00000 -0.50137 -0.78565 -1.08321
11 4YY 0.00000 0.00000 -0.50137 -0.78565 -1.08321
12 4ZZ 0.00000 0.00000 1.34462 -1.11306 -1.19620
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.12282 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.12282 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 -0.00606 -0.24128 0.35573
17 2S 0.00000 0.00000 -0.50362 1.29222 -0.52586
18 2PX 0.25420 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.25420 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.12677 0.14168 0.42791
21 3S 0.00000 0.00000 -3.25169 0.80834 -4.07088
22 3PX 0.49247 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.49247 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.72108 -0.06258 -1.27711
25 4XX 0.00000 0.00000 0.50137 -0.78565 1.08321
26 4YY 0.00000 0.00000 0.50137 -0.78565 1.08321
27 4ZZ 0.00000 0.00000 -1.34462 -1.11306 1.19620
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.12282 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.12282 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07644
2 2S -0.15332 0.47582
3 2PX 0.00000 0.00000 0.41262
4 2PY 0.00000 0.00000 0.00000 0.41262
5 2PZ -0.05016 0.08358 0.00000 0.00000 0.62313
6 3S -0.25304 0.55641 0.00000 0.00000 0.46029
7 3PX 0.00000 0.00000 0.21035 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21035 0.00000
9 3PZ -0.03369 0.06170 0.00000 0.00000 0.21985
10 4XX -0.01209 -0.01009 0.00000 0.00000 0.00853
11 4YY -0.01209 -0.01009 0.00000 0.00000 0.00853
12 4ZZ -0.00704 -0.01442 0.00000 0.00000 -0.05112
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03554 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03554 0.00000
16 2 N 1S 0.01229 -0.02071 0.00000 0.00000 0.08847
17 2S -0.02071 0.03131 0.00000 0.00000 -0.20543
18 2PX 0.00000 0.00000 0.41262 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.41262 0.00000
20 2PZ -0.08847 0.20543 0.00000 0.00000 -0.43387
21 3S 0.05661 -0.15679 0.00000 0.00000 -0.00593
22 3PX 0.00000 0.00000 0.21035 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21035 0.00000
24 3PZ -0.00999 0.02354 0.00000 0.00000 -0.16395
25 4XX 0.00433 -0.00806 0.00000 0.00000 0.00941
26 4YY 0.00433 -0.00806 0.00000 0.00000 0.00941
27 4ZZ -0.01610 0.03069 0.00000 0.00000 -0.02191
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03554 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03554 0.00000
6 7 8 9 10
6 3S 0.88011
7 3PX 0.00000 0.10723
8 3PY 0.00000 0.00000 0.10723
9 3PZ 0.18921 0.00000 0.00000 0.08484
10 4XX -0.00454 0.00000 0.00000 0.00183 0.00054
11 4YY -0.00454 0.00000 0.00000 0.00183 0.00054
12 4ZZ -0.04793 0.00000 0.00000 -0.01687 -0.00057
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01812 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01812 0.00000 0.00000
16 2 N 1S 0.05661 0.00000 0.00000 0.00999 0.00433
17 2S -0.15679 0.00000 0.00000 -0.02354 -0.00806
18 2PX 0.00000 0.21035 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21035 0.00000 0.00000
20 2PZ 0.00593 0.00000 0.00000 -0.16395 -0.00941
21 3S -0.26885 0.00000 0.00000 0.05156 -0.00210
22 3PX 0.00000 0.10723 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.10723 0.00000 0.00000
24 3PZ -0.05156 0.00000 0.00000 -0.06833 -0.00206
25 4XX -0.00210 0.00000 0.00000 0.00206 0.00039
26 4YY -0.00210 0.00000 0.00000 0.00206 0.00039
27 4ZZ 0.02424 0.00000 0.00000 -0.00826 -0.00081
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00054
12 4ZZ -0.00057 0.00496
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00306
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306
16 2 N 1S 0.00433 -0.01610 0.00000 0.00000 0.00000
17 2S -0.00806 0.03069 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03554 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03554
20 2PZ -0.00941 0.02191 0.00000 0.00000 0.00000
21 3S -0.00210 0.02424 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01812 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01812
24 3PZ -0.00206 0.00826 0.00000 0.00000 0.00000
25 4XX 0.00039 -0.00081 0.00000 0.00000 0.00000
26 4YY 0.00039 -0.00081 0.00000 0.00000 0.00000
27 4ZZ -0.00081 0.00037 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 -0.00306 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00306
16 17 18 19 20
16 2 N 1S 2.07644
17 2S -0.15332 0.47582
18 2PX 0.00000 0.00000 0.41262
19 2PY 0.00000 0.00000 0.00000 0.41262
20 2PZ 0.05016 -0.08358 0.00000 0.00000 0.62313
21 3S -0.25304 0.55641 0.00000 0.00000 -0.46029
22 3PX 0.00000 0.00000 0.21035 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21035 0.00000
24 3PZ 0.03369 -0.06170 0.00000 0.00000 0.21985
25 4XX -0.01209 -0.01009 0.00000 0.00000 -0.00853
26 4YY -0.01209 -0.01009 0.00000 0.00000 -0.00853
27 4ZZ -0.00704 -0.01442 0.00000 0.00000 0.05112
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03554 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03554 0.00000
21 22 23 24 25
21 3S 0.88011
22 3PX 0.00000 0.10723
23 3PY 0.00000 0.00000 0.10723
24 3PZ -0.18921 0.00000 0.00000 0.08484
25 4XX -0.00454 0.00000 0.00000 -0.00183 0.00054
26 4YY -0.00454 0.00000 0.00000 -0.00183 0.00054
27 4ZZ -0.04793 0.00000 0.00000 0.01687 -0.00057
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00054
27 4ZZ -0.00057 0.00496
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00306
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07644
2 2S -0.03407 0.47582
3 2PX 0.00000 0.00000 0.41262
4 2PY 0.00000 0.00000 0.00000 0.41262
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62313
6 3S -0.04349 0.43150 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10923 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10923 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11417
10 4XX -0.00061 -0.00642 0.00000 0.00000 0.00000
11 4YY -0.00061 -0.00642 0.00000 0.00000 0.00000
12 4ZZ -0.00035 -0.00917 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 -0.00051 0.00000 0.00000 -0.00455
17 2S -0.00051 0.00711 0.00000 0.00000 0.06273
18 2PX 0.00000 0.00000 0.05381 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.05381 0.00000
20 2PZ -0.00455 0.06273 0.00000 0.00000 0.15010
21 3S 0.00406 -0.06067 0.00000 0.00000 0.00142
22 3PX 0.00000 0.00000 0.05296 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05296 0.00000
24 3PZ -0.00132 0.01335 0.00000 0.00000 0.01841
25 4XX 0.00001 -0.00100 0.00000 0.00000 -0.00149
26 4YY 0.00001 -0.00100 0.00000 0.00000 -0.00149
27 4ZZ -0.00202 0.01463 0.00000 0.00000 0.00961
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01053 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01053 0.00000
6 7 8 9 10
6 3S 0.88011
7 3PX 0.00000 0.10723
8 3PY 0.00000 0.00000 0.10723
9 3PZ 0.00000 0.00000 0.00000 0.08484
10 4XX -0.00304 0.00000 0.00000 0.00000 0.00054
11 4YY -0.00304 0.00000 0.00000 0.00000 0.00018
12 4ZZ -0.03213 0.00000 0.00000 0.00000 -0.00019
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 0.00406 0.00000 0.00000 -0.00132 0.00001
17 2S -0.06067 0.00000 0.00000 0.01335 -0.00100
18 2PX 0.00000 0.05296 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05296 0.00000 0.00000
20 2PZ 0.00142 0.00000 0.00000 0.01841 -0.00149
21 3S -0.17117 0.00000 0.00000 -0.03120 -0.00069
22 3PX 0.00000 0.06828 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06828 0.00000 0.00000
24 3PZ -0.03120 0.00000 0.00000 -0.00422 -0.00102
25 4XX -0.00069 0.00000 0.00000 -0.00102 0.00007
26 4YY -0.00069 0.00000 0.00000 -0.00102 0.00002
27 4ZZ 0.01097 0.00000 0.00000 0.00345 -0.00022
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00410 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00410 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00054
12 4ZZ -0.00019 0.00496
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00306
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306
16 2 N 1S 0.00001 -0.00202 0.00000 0.00000 0.00000
17 2S -0.00100 0.01463 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01053 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01053
20 2PZ -0.00149 0.00961 0.00000 0.00000 0.00000
21 3S -0.00069 0.01097 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00410 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00410
24 3PZ -0.00102 0.00345 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00022 0.00000 0.00000 0.00000
26 4YY 0.00007 -0.00022 0.00000 0.00000 0.00000
27 4ZZ -0.00022 0.00017 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 0.00134 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134
16 17 18 19 20
16 2 N 1S 2.07644
17 2S -0.03407 0.47582
18 2PX 0.00000 0.00000 0.41262
19 2PY 0.00000 0.00000 0.00000 0.41262
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62313
21 3S -0.04349 0.43150 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.10923 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.10923 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11417
25 4XX -0.00061 -0.00642 0.00000 0.00000 0.00000
26 4YY -0.00061 -0.00642 0.00000 0.00000 0.00000
27 4ZZ -0.00035 -0.00917 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 0.88011
22 3PX 0.00000 0.10723
23 3PY 0.00000 0.00000 0.10723
24 3PZ 0.00000 0.00000 0.00000 0.08484
25 4XX -0.00304 0.00000 0.00000 0.00000 0.00054
26 4YY -0.00304 0.00000 0.00000 0.00000 0.00018
27 4ZZ -0.03213 0.00000 0.00000 0.00000 -0.00019
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 0.00054
27 4ZZ -0.00019 0.00496
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00306
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306
Gross orbital populations:
1
1 1 N 1S 1.99300
2 2S 0.88591
3 2PX 0.63916
4 2PY 0.63916
5 2PZ 0.97205
6 3S 0.98195
7 3PX 0.34180
8 3PY 0.34180
9 3PZ 0.19546
10 4XX -0.01384
11 4YY -0.01384
12 4ZZ -0.00068
13 4XY 0.00000
14 4XZ 0.01904
15 4YZ 0.01904
16 2 N 1S 1.99300
17 2S 0.88591
18 2PX 0.63916
19 2PY 0.63916
20 2PZ 0.97205
21 3S 0.98195
22 3PX 0.34180
23 3PY 0.34180
24 3PZ 0.19546
25 4XX -0.01384
26 4YY -0.01384
27 4ZZ -0.00068
28 4XY 0.00000
29 4XZ 0.01904
30 4YZ 0.01904
Condensed to atoms (all electrons):
1 2
1 N 6.441395 0.558605
2 N 0.558605 6.441395
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>= 38.4063
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= -10.0083 YY= -10.0083 ZZ= -11.5945
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5287 YY= 0.5287 ZZ= -1.0574
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= -7.9431 YYYY= -7.9431 ZZZZ= -30.0549 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6477 XXZZ= -5.9760 YYZZ= -5.9760
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.374513115468D+01 E-N=-3.032701054496D+02 KE= 1.085535733316D+02
Symmetry AG KE= 5.308977226544D+01
Symmetry B1G KE= 1.437057820275D-34
Symmetry B2G KE= 8.775015930458D-33
Symmetry B3G KE= 3.766292107791D-33
Symmetry AU KE= 4.720657527818D-34
Symmetry B1U KE= 4.864711591676D+01
Symmetry B2U KE= 3.408342574691D+00
Symmetry B3U KE= 3.408342574691D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -14.443582 21.952291
2 (SGU)--O -14.441734 21.971037
3 (SGG)--O -1.131888 2.574633
4 (SGU)--O -0.549712 2.352520
5 (PIU)--O -0.466660 1.704171
6 (PIU)--O -0.466660 1.704171
7 (SGG)--O -0.427362 2.017962
8 (PIG)--V -0.017642 2.074179
9 (PIG)--V -0.017642 2.074179
10 (SGU)--V 0.419438 1.574694
11 (SGG)--V 0.587647 1.495003
12 (PIU)--V 0.603267 2.323276
13 (PIU)--V 0.603267 2.323276
14 (SGG)--V 0.640559 2.067598
15 (PIG)--V 0.753522 2.692053
16 (PIG)--V 0.753522 2.692053
17 (SGU)--V 0.802510 3.545316
18 (SGU)--V 1.252963 2.949298
19 (DLTG)--V 1.445627 2.590109
20 (DLTG)--V 1.445627 2.590109
21 (PIU)--V 1.560104 3.017550
22 (PIU)--V 1.560104 3.017550
23 (DLTU)--V 1.947452 3.103336
24 (DLTU)--V 1.947452 3.103336
25 (SGG)--V 2.415317 4.116834
26 (PIG)--V 2.607278 3.951585
27 (PIG)--V 2.607278 3.951585
28 (SGU)--V 2.844597 6.006739
29 (SGG)--V 3.292240 8.444444
30 (SGU)--V 3.599352 9.668341
Total kinetic energy from orbitals= 1.085535733316D+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) 1.99974 -14.21927
2 N 1 S Val( 2S) 1.61580 -0.65780
3 N 1 S Ryd( 3S) 0.02263 0.91581
4 N 1 S Ryd( 4S) 0.00002 3.37888
5 N 1 px Val( 2p) 0.99531 -0.21903
6 N 1 px Ryd( 3p) 0.00003 0.67258
7 N 1 py Val( 2p) 0.99531 -0.21903
8 N 1 py Ryd( 3p) 0.00003 0.67258
9 N 1 pz Val( 2p) 1.34953 -0.18298
10 N 1 pz Ryd( 3p) 0.00696 0.62426
11 N 1 dxy Ryd( 3d) 0.00000 1.69654
12 N 1 dxz Ryd( 3d) 0.00467 2.06639
13 N 1 dyz Ryd( 3d) 0.00467 2.06639
14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69654
15 N 1 dz2 Ryd( 3d) 0.00531 2.57126
16 N 2 S Cor( 1S) 1.99974 -14.21927 17 N 2 S Val( 2S) 1.61580 -0.65780 18 N 2 S Ryd( 3S) 0.02263 0.91581 19 N 2 S Ryd( 4S) 0.00002 3.37888 20 N 2 px Val( 2p) 0.99531 -0.21903 21 N 2 px Ryd( 3p) 0.00003 0.67258 22 N 2 py Val( 2p) 0.99531 -0.21903 23 N 2 py Ryd( 3p) 0.00003 0.67258 24 N 2 pz Val( 2p) 1.34953 -0.18298 25 N 2 pz Ryd( 3p) 0.00696 0.62426 26 N 2 dxy Ryd( 3d) 0.00000 1.69654 27 N 2 dxz Ryd( 3d) 0.00467 2.06639 28 N 2 dyz Ryd( 3d) 0.00467 2.06639 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69654 30 N 2 dz2 Ryd( 3d) 0.00531 2.57126
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.00000 1.99974 4.95595 0.04431 7.00000
N 2 0.00000 1.99974 4.95595 0.04431 7.00000
=======================================================================
* Total * 0.00000 3.99948 9.91189 0.08862 14.00000
Natural Population -------------------------------------------------------- Core 3.99948 ( 99.9871% of 4) Valence 9.91189 ( 99.1189% of 10) Natural Minimal Basis 13.91138 ( 99.3670% of 14) Natural Rydberg Basis 0.08862 ( 0.6330% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
N 1 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01)
N 2 [core]2S( 1.62)2p( 3.34)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 13.98589 0.01411 2 3 0 2 0 0 0.03
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99948 ( 99.987% of 4) Valence Lewis 9.98641 ( 99.864% of 10) ================== ============================ Total Lewis 13.98589 ( 99.899% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01411 ( 0.101% of 14) ================== ============================ Total non-Lewis 0.01411 ( 0.101% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%)
0.0000 -0.6095 0.1220 -0.0016 0.0000
0.0000 0.0000 0.0000 0.7791 -0.0501
0.0000 0.0000 0.0000 0.0000 -0.0635
( 50.00%) 0.7071* N 2 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%)
0.0000 -0.6095 0.1220 -0.0016 0.0000
0.0000 0.0000 0.0000 -0.7791 0.0501
0.0000 0.0000 0.0000 0.0000 -0.0635
2. (2.00000) BD ( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.9977
0.0052 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0683 0.0000 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.9977
0.0052 0.0000 0.0000 0.0000 0.0000
0.0000 0.0683 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( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 0.0052 0.0000 0.0000
0.0000 0.0000 -0.0683 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 0.0052 0.0000 0.0000
0.0000 0.0000 0.0683 0.0000 0.0000
4. (1.99974) 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. (1.99974) 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. (1.99320) LP ( 1) N 1 s( 62.65%)p 0.60( 37.30%)d 0.00( 0.05%)
-0.0003 0.7901 0.0470 -0.0006 0.0000
0.0000 0.0000 0.0000 0.6103 0.0231
0.0000 0.0000 0.0000 0.0000 -0.0234
7. (1.99320) LP ( 1) N 2 s( 62.65%)p 0.60( 37.30%)d 0.00( 0.05%)
-0.0003 0.7901 0.0470 -0.0006 0.0000
0.0000 0.0000 0.0000 -0.6103 -0.0231
0.0000 0.0000 0.0000 0.0000 -0.0234
8. (0.00701) RY*( 1) N 1 s( 48.10%)p 1.03( 49.51%)d 0.05( 2.39%)
0.0000 0.0637 0.6885 0.0534 0.0000
0.0000 0.0000 0.0000 -0.1151 -0.6942
0.0000 0.0000 0.0000 0.0000 -0.1546
9. (0.00004) RY*( 2) N 1 s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%)
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( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%)
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( 0.47%)d99.99( 99.53%)
15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%)
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( 7.48%)p 3.04( 22.73%)d 9.34( 69.80%)
18. (0.00701) RY*( 1) N 2 s( 48.10%)p 1.03( 49.51%)d 0.05( 2.39%)
0.0000 0.0637 0.6885 0.0534 0.0000
0.0000 0.0000 0.0000 0.1151 0.6942
0.0000 0.0000 0.0000 0.0000 -0.1546
19. (0.00004) RY*( 2) N 2 s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%)
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( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%)
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( 0.47%)d99.99( 99.53%)
25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%)
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( 7.48%)p 3.04( 22.73%)d 9.34( 69.80%)
28. (0.00000) BD*( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%)
( 50.00%) -0.7071* N 2 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%)
29. (0.00000) BD*( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
30. (0.00000) BD*( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%)
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 0.54 2.00 0.030 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.54 2.00 0.030 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.17 14.96 0.223 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.17 14.96 0.223 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.94 1.38 0.093 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.94 1.38 0.093
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 -1.26507 8(g),18(g)
2. BD ( 2) N 1 - N 2 2.00000 -0.46666
3. BD ( 3) N 1 - N 2 2.00000 -0.46666
4. CR ( 1) N 1 1.99974 -14.22001 18(v)
5. CR ( 1) N 2 1.99974 -14.22001 8(v)
6. LP ( 1) N 1 1.99320 -0.63649 18(v)
7. LP ( 1) N 2 1.99320 -0.63649 8(v)
8. RY*( 1) N 1 0.00701 0.73966
9. RY*( 2) N 1 0.00004 1.42903
10. RY*( 3) N 1 0.00000 0.67344
11. RY*( 4) N 1 0.00000 0.67344
12. RY*( 5) N 1 0.00000 3.33328
13. RY*( 6) N 1 0.00000 1.69654
14. RY*( 7) N 1 0.00000 2.06236
15. RY*( 8) N 1 0.00000 2.06236
16. RY*( 9) N 1 0.00000 1.69654
17. RY*( 10) N 1 0.00000 1.94741
18. RY*( 1) N 2 0.00701 0.73966
19. RY*( 2) N 2 0.00004 1.42903
20. RY*( 3) N 2 0.00000 0.67344
21. RY*( 4) N 2 0.00000 0.67344
22. RY*( 5) N 2 0.00000 3.33328
23. RY*( 6) N 2 0.00000 1.69654
24. RY*( 7) N 2 0.00000 2.06236
25. RY*( 8) N 2 0.00000 2.06236
26. RY*( 9) N 2 0.00000 1.69654
27. RY*( 10) N 2 0.00000 1.94741
28. BD*( 1) N 1 - N 2 0.00000 0.93966
29. BD*( 2) N 1 - N 2 0.00000 0.03491
30. BD*( 3) N 1 - N 2 0.00000 0.03491
-------------------------------
Total Lewis 13.98589 ( 99.8992%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.01411 ( 0.1008%)
-------------------------------
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 0.042835196
2 7 0.000000000 0.000000000 -0.042835196
-------------------------------------------------------------------
Cartesian Forces: Max 0.042835196 RMS 0.024730912
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.042835196 RMS 0.042835196
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R1 1.85037
ITU= 0
Eigenvalues --- 1.85037
RFO step: Lambda=-9.91083226D-04 EMin= 1.85037111D+00
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01636042 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.08D-19 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06358 0.04284 0.00000 0.02314 0.02314 2.08672
Item Value Threshold Converged?
Maximum Force 0.042835 0.000450 NO
RMS Force 0.042835 0.000300 NO
Maximum Displacement 0.011569 0.001800 NO
RMS Displacement 0.016360 0.001200 NO
Predicted change in Energy=-4.958069D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.552122
2 7 0 0.000000 0.000000 -0.552122
---------------------------------------------------------------------
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 0.552122
2 7 0 0.000000 0.000000 -0.552122
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.1962227 59.1962227
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 23.4818497628 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= 6.31D-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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_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) = -109.524124171 A.U. after 6 cycles
NFock= 6 Conv=0.44D-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 0.003807942
2 7 0.000000000 0.000000000 -0.003807942
-------------------------------------------------------------------
Cartesian Forces: Max 0.003807942 RMS 0.002198516
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.003807942 RMS 0.003807942
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= -5.33D-04 DEPred=-4.96D-04 R= 1.08D+00
TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9411D-02
Trust test= 1.08D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.68678
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 1.68678
RFO step: Lambda= 0.00000000D+00 EMin= 1.68678070D+00
Quartic linear search produced a step of 0.10243.
Iteration 1 RMS(Cart)= 0.00167584 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.26D-20 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08672 0.00381 0.00237 0.00000 0.00237 2.08909
Item Value Threshold Converged?
Maximum Force 0.003808 0.000450 NO
RMS Force 0.003808 0.000300 NO
Maximum Displacement 0.001185 0.001800 YES
RMS Displacement 0.001676 0.001200 NO
Predicted change in Energy=-4.287585D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
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 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871
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 23.4552104708 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_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=0.44D-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 -0.000001043
2 7 0.000000000 0.000000000 0.000001043
-------------------------------------------------------------------
Cartesian Forces: Max 0.000001043 RMS 0.000000602
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000001043 RMS 0.000001043
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -4.50D-06 DEPred=-4.29D-06 R= 1.05D+00
TightC=F SS= 1.41D+00 RLast= 2.37D-03 DXNew= 5.0454D-01 7.1100D-03
Trust test= 1.05D+00 RLast= 2.37D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.60717
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.60717
RFO step: Lambda= 0.00000000D+00 EMin= 1.60717128D+00
Quartic linear search produced a step of -0.00028.
Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.00D-23 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-3.383683D-13
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 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
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 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871
**********************************************************************
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 -- -14.44676 -14.44512 -1.12383 -0.55342 -0.46240
Alpha occ. eigenvalues -- -0.46240 -0.42688
Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590
Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521
Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800
Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370
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 -- -14.44676 -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 -0.42688 -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 0.00000 0.50483 0.00000
4 2PY 0.45359 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 3.85303
7 3PX 0.00000 0.00000 0.00000 0.55955 0.00000
8 3PY 0.23422 0.00000 0.55955 0.00000 0.00000
9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58357
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 0.00000 0.01323 0.00000
15 4YZ -0.03878 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 0.00000 0.00000 0.00000 -0.50483 0.00000
19 2PY 0.45359 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 -3.85303
22 3PX 0.00000 0.00000 0.00000 -0.55955 0.00000
23 3PY 0.23422 0.00000 -0.55955 0.00000 0.00000
24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58357
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 0.00000 0.01323 0.00000
30 4YZ 0.03878 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 0.45990 0.00000 0.00000 -0.73279 0.00000
3 2PX 0.00000 0.63285 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.63285 0.00000 -0.68548
5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000
6 3S -0.31152 0.00000 0.00000 1.03742 0.00000
7 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.62768 0.00000 1.21683
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 0.00000
15 4YZ 0.00000 0.00000 -0.08311 0.00000 -0.04693
16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
17 2S 0.45990 0.00000 0.00000 -0.73279 0.00000
18 2PX 0.00000 0.63285 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.63285 0.00000 0.68548
20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000
21 3S -0.31152 0.00000 0.00000 1.03742 0.00000
22 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 -0.62768 0.00000 -1.21683
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 0.00000
30 4YZ 0.00000 0.00000 0.08311 0.00000 -0.04693
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75115 0.78521 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 -0.68548 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
6 3S 0.00000 1.24285 6.89715 0.00000 0.00000
7 3PX 1.21683 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01560 -3.12455 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 0.01062 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
14 4XZ -0.04693 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 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24426 1.27264 0.00000 0.00000
18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
21 3S 0.00000 -1.24285 -6.89715 0.00000 0.00000
22 3PX -1.21683 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01560 -3.12455 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 -0.01062 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
29 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548
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 0.12548
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 -- 2.59370 2.59370 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 -0.23457 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.23457 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08743 -0.13975 0.41626
6 3S 0.00000 0.00000 3.22496 0.81712 3.95507
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 -1.23982
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 -1.09207 -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 0.23457 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.23457 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08743 0.13975 0.41626
21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95507
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 -1.23982
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 -1.09207 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 0.08569
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 -0.08569 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 6.450381 0.549619
2 N 0.549619 6.450381
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>= 38.8468
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= -30.5670 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= 2.345521047077D+01 E-N=-3.026346661283D+02 KE= 1.084740715702D+02
Symmetry AG KE= 5.302687893948D+01
Symmetry B1G KE= 1.382927853763D-34
Symmetry B2G KE= 1.076417954143D-32
Symmetry B3G KE= 1.883508001339D-32
Symmetry AU KE= 4.501384544719D-34
Symmetry B1U KE= 4.865763892401D+01
Symmetry B2U KE= 3.394776853351D+00
Symmetry B3U KE= 3.394776853351D+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 -1.123835 2.539922
4 (SGU)--O -0.553422 2.357952
5 (PIU)--O -0.462400 1.697388
6 (PIU)--O -0.462400 1.697388
7 (SGG)--O -0.426875 2.018917
8 (PIG)--V -0.024120 2.078640
9 (PIG)--V -0.024120 2.078640
10 (SGU)--V 0.413661 1.621584
11 (SGG)--V 0.591052 1.501998
12 (PIU)--V 0.605900 2.341447
13 (PIU)--V 0.605900 2.341447
14 (SGG)--V 0.640052 2.074481
15 (PIG)--V 0.751154 2.680776
16 (PIG)--V 0.751154 2.680776
17 (SGU)--V 0.785206 3.559766
18 (SGU)--V 1.238910 2.872871
19 (DLTG)--V 1.449911 2.592486
20 (DLTG)--V 1.449911 2.592486
21 (PIU)--V 1.548001 2.994396
22 (PIU)--V 1.548001 2.994396
23 (DLTU)--V 1.939014 3.095258
24 (DLTU)--V 1.939014 3.095258
25 (SGG)--V 2.404338 4.078037
26 (PIG)--V 2.593695 3.925283
27 (PIG)--V 2.593695 3.925283
28 (SGU)--V 2.816734 5.872804
29 (SGG)--V 3.289400 8.512718
30 (SGU)--V 3.588178 9.618859
Total kinetic energy from orbitals= 1.084740715702D+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 0.91131
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 0.91131 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( 36.46%)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( 36.46%)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 1.91884
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 1.91884
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-135-029|FOpt|RB3LYP|6-31G(d,p)|N2|HS4018|14
-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr
id=ultrafine pop=(full,nbo)||N2 Optimisation||0,1|N,0.,0.,0.5527488925
|N,0.,0.,-0.5527488925||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5
241287|RMSD=4.414e-010|RMSF=6.021e-007|Dipole=0.,0.,0.|Quadrupole=0.38
61369,0.3861369,-0.7722738,0.,0.,0.|PG=D*H [C*(N1.N1)]||@
THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES.
SHAKESPEARE
Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 14 11:13:03 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_opt.chk"
---------------
N2 Optimisation
---------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.,0.,0.5527488925
N,0,0.,0.,-0.5527488925
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 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
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 0.552749
2 7 0 0.000000 0.000000 -0.552749
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871
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 23.4552104708 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: "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_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= 2.22D-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 -- -14.44676 -14.44512 -1.12383 -0.55342 -0.46240
Alpha occ. eigenvalues -- -0.46240 -0.42688
Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590
Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521
Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800
Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370
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 -- -14.44676 -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 -0.42688 -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 3.85303
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 -2.58357
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 -3.85303
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 -2.58357
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 0.45990 0.00000 0.00000 -0.73279 0.00000
3 2PX 0.00000 0.63285 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.63285 0.00000 -0.68548
5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000
6 3S -0.31152 0.00000 0.00000 1.03742 0.00000
7 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.62768 0.00000 1.21683
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 0.00000
15 4YZ 0.00000 0.00000 -0.08311 0.00000 -0.04693
16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
17 2S 0.45990 0.00000 0.00000 -0.73279 0.00000
18 2PX 0.00000 0.63285 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.63285 0.00000 0.68548
20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000
21 3S -0.31152 0.00000 0.00000 1.03742 0.00000
22 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 -0.62768 0.00000 -1.21683
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 0.00000
30 4YZ 0.00000 0.00000 0.08311 0.00000 -0.04693
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75115 0.78521 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 -0.68548 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
6 3S 0.00000 1.24285 6.89715 0.00000 0.00000
7 3PX 1.21683 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01560 -3.12455 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 0.01062 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
14 4XZ -0.04693 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 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24426 1.27264 0.00000 0.00000
18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000
21 3S 0.00000 -1.24285 -6.89715 0.00000 0.00000
22 3PX -1.21683 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01560 -3.12455 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 -0.01062 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000
29 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548
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 0.12548
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 -- 2.59370 2.59370 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 -0.23457 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.23457 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.08743 -0.13975 0.41626
6 3S 0.00000 0.00000 3.22496 0.81712 3.95507
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 -1.23982
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 -1.09207 -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 0.23457 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.23457 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.08743 0.13975 0.41626
21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95507
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 -1.23982
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 -1.09207 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 0.08569
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 -0.08569 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 6.450381 0.549619
2 N 0.549619 6.450381
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>= 38.8468
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= -30.5670 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= 2.345521047077D+01 E-N=-3.026346661283D+02 KE= 1.084740715702D+02
Symmetry AG KE= 5.302687893948D+01
Symmetry B1G KE= 1.382927853763D-34
Symmetry B2G KE= 5.890353489218D-33
Symmetry B3G KE= 1.456581482728D-32
Symmetry AU KE= 4.501384544719D-34
Symmetry B1U KE= 4.865763892401D+01
Symmetry B2U KE= 3.394776853351D+00
Symmetry B3U KE= 3.394776853351D+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 -1.123835 2.539922
4 (SGU)--O -0.553422 2.357952
5 (PIU)--O -0.462400 1.697388
6 (PIU)--O -0.462400 1.697388
7 (SGG)--O -0.426875 2.018917
8 (PIG)--V -0.024120 2.078640
9 (PIG)--V -0.024120 2.078640
10 (SGU)--V 0.413661 1.621584
11 (SGG)--V 0.591052 1.501998
12 (PIU)--V 0.605900 2.341447
13 (PIU)--V 0.605900 2.341447
14 (SGG)--V 0.640052 2.074481
15 (PIG)--V 0.751154 2.680776
16 (PIG)--V 0.751154 2.680776
17 (SGU)--V 0.785206 3.559766
18 (SGU)--V 1.238910 2.872871
19 (DLTG)--V 1.449911 2.592486
20 (DLTG)--V 1.449911 2.592486
21 (PIU)--V 1.548001 2.994396
22 (PIU)--V 1.548001 2.994396
23 (DLTU)--V 1.939014 3.095258
24 (DLTU)--V 1.939014 3.095258
25 (SGG)--V 2.404338 4.078037
26 (PIG)--V 2.593695 3.925283
27 (PIG)--V 2.593695 3.925283
28 (SGU)--V 2.816734 5.872804
29 (SGG)--V 3.289400 8.512718
30 (SGU)--V 3.588178 9.618859
Total kinetic energy from orbitals= 1.084740715702D+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 0.91131
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 0.91131 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( 36.46%)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( 36.46%)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 1.91884
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 1.91884
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 -0.0008 0.0008 4.7511 4.7511 2457.3283
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 -- 2457.3283
Red. masses -- 14.0031
Frc consts -- 49.8196
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 30.55673 30.55673
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 2.83452
Rotational constant (GHZ): 59.061987
Zero-point vibrational energy 14698.1 (Joules/Mol)
3.51293 (Kcal/Mol)
Vibrational temperatures: 3535.54
(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= -109.518530
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 0.815216D+06 5.911272 13.611208
Total V=0 0.306382D+09 8.486263 19.540342
Vib (Bot) 0.266080D-02 -2.574987 -5.929128
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 0.525926D+02 1.720925 3.962575
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000001043
2 7 0.000000000 0.000000000 0.000001043
-------------------------------------------------------------------
Cartesian Forces: Max 0.000001043 RMS 0.000000602
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000001043 RMS 0.000001043
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 1.59997
ITU= 0
Eigenvalues --- 1.59997
Angle between quadratic step and forces= 90.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.00D-23 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-3.401031D-13
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-135-029|Freq|RB3LYP|6-31G(d,p)|N2|HS4018|14 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||N2 Optimisation||0,1|N,0.,0.,0.5527488925|N,0.,0.,-0.55 27488925||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0. 000e+000|RMSF=6.023e-007|ZeroPoint=0.0055982|Thermal=0.0079588|Dipole= 0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.|Polar=6.1378893,0.,6.1378893,0.,0.,13.3337728|PG=D*H [C*(N1.N1)]| NImag=0||0.00000598,0.,0.00000598,0.,0.,1.59996768,-0.00000598,0.,0.,0 .00000598,0.,-0.00000598,0.,0.,0.00000598,0.,0.,-1.59996768,0.,0.,1.59 996768||0.,0.,0.00000104,0.,0.,-0.00000104|||@
LORD, MAN... WERE YE BUT WHYLES WHERE I AM,
THE GENTILES YE WAD NE'ER ENVY 'EM.
IT'S TRUE, THEY NEEDNA STARVE OR SWEAT,
THRO' WINTER'S CAULD OR SIMMER'S HEAT...
THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES,
AND FILL AULD AGE WITH GRIPS AN' GRANES...
BUT HUMAN BODIES ARE SIC FOOLS
FOR A' THEIR COLLEGES AND SCHOOLS,
THAT WHEN NAE REAL ILLS PERPLEX THEM,
THEY MAK ENOW THEMSELVES TO VEX THEM,
AN' AYE THE LESS THEY HAE TO STURT THEM,
IN LIKE PROPORTION LESS WILL HURT THEM....
(ROBERT BURNS 'THE TWA DOGS')
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 Mar 14 11:13:31 2019.