SJL1218 N2 OPT POP.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= 2156.
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:
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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.
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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
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
11-Mar-2019
******************************************
%chk=H:\justin\1styearlab\sjl1218_n2_opt1_pop.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 2
-----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. -0.55
N 0. 0. 0.55
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1 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 -0.550000
2 7 0 0.000000 0.000000 0.550000
---------------------------------------------------------------------
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 0.550000
2 7 0 0.000000 0.000000 -0.550000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.6538444 59.6538444
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 23.5724392917 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= 6.19D-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) = -109.524041195 A.U. after 8 cycles
NFock= 8 Conv=0.44D-08 -V/T= 2.0094
**********************************************************************
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 -- -14.44547 -14.44375 -1.12711 -0.55192 -0.46412
Alpha occ. eigenvalues -- -0.46412 -0.42708
Alpha virt. eigenvalues -- -0.02150 -0.02150 0.41608 0.58966 0.60484
Alpha virt. eigenvalues -- 0.60484 0.64026 0.75210 0.75210 0.79219
Alpha virt. eigenvalues -- 1.24453 1.44816 1.44816 1.55287 1.55287
Alpha virt. eigenvalues -- 1.94243 1.94243 2.40891 2.59923 2.59923
Alpha virt. eigenvalues -- 2.82773 3.29060 3.59264
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -14.44547 -14.44375 -1.12711 -0.55192 -0.46412
1 1 N 1S 0.70194 0.70211 -0.16061 -0.15216 0.00000
2 2S 0.02478 0.02462 0.33944 0.33394 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.45384
5 2PZ -0.00121 -0.00222 -0.23081 0.21554 0.00000
6 3S 0.00197 0.00552 0.18943 0.53530 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.23314
9 3PZ 0.00043 -0.00160 -0.03242 0.06314 0.00000
10 4XX -0.00569 -0.00606 -0.01365 -0.00117 0.00000
11 4YY -0.00569 -0.00606 -0.01365 -0.00117 0.00000
12 4ZZ -0.00575 -0.00408 0.02129 -0.03359 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 -0.03892
16 2 N 1S 0.70194 -0.70211 -0.16061 0.15216 0.00000
17 2S 0.02478 -0.02462 0.33944 -0.33394 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.45384
20 2PZ 0.00121 -0.00222 0.23081 0.21554 0.00000
21 3S 0.00197 -0.00552 0.18943 -0.53530 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.23314
24 3PZ -0.00043 -0.00160 0.03242 0.06314 0.00000
25 4XX -0.00569 0.00606 -0.01365 0.00117 0.00000
26 4YY -0.00569 0.00606 -0.01365 0.00117 0.00000
27 4ZZ -0.00575 0.00408 0.02129 0.03359 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 0.03892
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.46412 -0.42708 -0.02150 -0.02150 0.41608
1 1 N 1S 0.00000 -0.05923 0.00000 0.00000 -0.09921
2 2S 0.00000 0.10555 0.00000 0.00000 0.24468
3 2PX 0.45384 0.00000 0.50449 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.50449 0.00000
5 2PZ 0.00000 0.45877 0.00000 0.00000 -0.11499
6 3S 0.00000 0.34163 0.00000 0.00000 3.92664
7 3PX 0.23314 0.00000 0.56368 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.56368 0.00000
9 3PZ 0.00000 0.19398 0.00000 0.00000 -2.61442
10 4XX 0.00000 0.00261 0.00000 0.00000 0.00076
11 4YY 0.00000 0.00261 0.00000 0.00000 0.00076
12 4ZZ 0.00000 -0.02885 0.00000 0.00000 0.04834
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.03892 0.00000 0.01329 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.01329 0.00000
16 2 N 1S 0.00000 -0.05923 0.00000 0.00000 0.09921
17 2S 0.00000 0.10555 0.00000 0.00000 -0.24468
18 2PX 0.45384 0.00000 -0.50449 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 -0.50449 0.00000
20 2PZ 0.00000 -0.45877 0.00000 0.00000 -0.11499
21 3S 0.00000 0.34163 0.00000 0.00000 -3.92664
22 3PX 0.23314 0.00000 -0.56368 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 -0.56368 0.00000
24 3PZ 0.00000 -0.19398 0.00000 0.00000 -2.61442
25 4XX 0.00000 0.00261 0.00000 0.00000 -0.00076
26 4YY 0.00000 0.00261 0.00000 0.00000 -0.00076
27 4ZZ 0.00000 -0.02885 0.00000 0.00000 -0.04834
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.03892 0.00000 0.01329 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01329 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.58966 0.60484 0.60484 0.64026 0.75210
1 1 N 1S 0.02753 0.00000 0.00000 0.01131 0.00000
2 2S 0.45333 0.00000 0.00000 -0.73593 0.00000
3 2PX 0.00000 0.63124 0.00000 0.00000 -0.68602
4 2PY 0.00000 0.00000 0.63124 0.00000 0.00000
5 2PZ -0.36369 0.00000 0.00000 -0.37410 0.00000
6 3S -0.30052 0.00000 0.00000 1.03987 0.00000
7 3PX 0.00000 -0.62743 0.00000 0.00000 1.22081
8 3PY 0.00000 0.00000 -0.62743 0.00000 0.00000
9 3PZ 0.89802 0.00000 0.00000 0.37542 0.00000
10 4XX 0.04641 0.00000 0.00000 -0.14955 0.00000
11 4YY 0.04641 0.00000 0.00000 -0.14955 0.00000
12 4ZZ 0.15215 0.00000 0.00000 -0.17616 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.08337 0.00000 0.00000 -0.04862
15 4YZ 0.00000 0.00000 -0.08337 0.00000 0.00000
16 2 N 1S 0.02753 0.00000 0.00000 0.01131 0.00000
17 2S 0.45333 0.00000 0.00000 -0.73593 0.00000
18 2PX 0.00000 0.63124 0.00000 0.00000 0.68602
19 2PY 0.00000 0.00000 0.63124 0.00000 0.00000
20 2PZ 0.36369 0.00000 0.00000 0.37410 0.00000
21 3S -0.30052 0.00000 0.00000 1.03987 0.00000
22 3PX 0.00000 -0.62743 0.00000 0.00000 -1.22081
23 3PY 0.00000 0.00000 -0.62743 0.00000 0.00000
24 3PZ -0.89802 0.00000 0.00000 -0.37542 0.00000
25 4XX 0.04641 0.00000 0.00000 -0.14955 0.00000
26 4YY 0.04641 0.00000 0.00000 -0.14955 0.00000
27 4ZZ 0.15215 0.00000 0.00000 -0.17616 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.08337 0.00000 0.00000 -0.04862
30 4YZ 0.00000 0.00000 0.08337 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75210 0.79219 1.24453 1.44816 1.44816
1 1 N 1S 0.00000 -0.06690 -0.02141 0.00000 0.00000
2 2S 0.00000 -0.25359 -1.27242 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68602 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72625 0.28684 0.00000 0.00000
6 3S 0.00000 1.35999 6.96909 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.22081 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.04492 -3.14891 0.00000 0.00000
10 4XX 0.00000 -0.01438 -0.23325 0.00000 0.56432
11 4YY 0.00000 -0.01438 -0.23325 0.00000 -0.56432
12 4ZZ 0.00000 -0.31501 0.01886 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65162 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.04862 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06690 0.02141 0.00000 0.00000
17 2S 0.00000 0.25359 1.27242 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68602 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72625 0.28684 0.00000 0.00000
21 3S 0.00000 -1.35999 -6.96909 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.22081 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 -0.04492 -3.14891 0.00000 0.00000
25 4XX 0.00000 0.01438 0.23325 0.00000 0.56432
26 4YY 0.00000 0.01438 0.23325 0.00000 -0.56432
27 4ZZ 0.00000 0.31501 -0.01886 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.65162 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.04862 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.55287 1.55287 1.94243 1.94243 2.40891
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12822
2 2S 0.00000 0.00000 0.00000 0.00000 0.34576
3 2PX 0.26513 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.26513 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33468
6 3S 0.00000 0.00000 0.00000 0.00000 -0.53294
7 3PX -0.05695 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.05695 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56818
10 4XX 0.00000 0.00000 0.00000 0.67525 0.67129
11 4YY 0.00000 0.00000 0.00000 -0.67525 0.67129
12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55975
13 4XY 0.00000 0.00000 0.77971 0.00000 0.00000
14 4XZ 0.59918 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.59918 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12822
17 2S 0.00000 0.00000 0.00000 0.00000 0.34576
18 2PX 0.26513 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.26513 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33468
21 3S 0.00000 0.00000 0.00000 0.00000 -0.53294
22 3PX -0.05695 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.05695 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56818
25 4XX 0.00000 0.00000 0.00000 -0.67525 0.67129
26 4YY 0.00000 0.00000 0.00000 0.67525 0.67129
27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55975
28 4XY 0.00000 0.00000 -0.77971 0.00000 0.00000
29 4XZ -0.59918 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.59918 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.59923 2.59923 2.82773 3.29060 3.59264
1 1 N 1S 0.00000 0.00000 0.00314 -0.24419 -0.35366
2 2S 0.00000 0.00000 0.46431 1.28173 0.53911
3 2PX -0.24244 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.24244 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.10344 -0.14063 0.42091
6 3S 0.00000 0.00000 3.23570 0.81356 4.00181
7 3PX -0.48712 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.48712 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.72464 0.05687 -1.25498
10 4XX 0.00000 0.00000 -0.49936 -0.79230 -1.08227
11 4YY 0.00000 0.00000 -0.49936 -0.79230 -1.08227
12 4ZZ 0.00000 0.00000 1.34717 -1.10054 -1.19510
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.11399 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.11399 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.00000 -0.00314 -0.24419 0.35366
17 2S 0.00000 0.00000 -0.46431 1.28173 -0.53911
18 2PX 0.24244 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.24244 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -1.10344 0.14063 0.42091
21 3S 0.00000 0.00000 -3.23570 0.81356 -4.00181
22 3PX 0.48712 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.48712 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.72464 -0.05687 -1.25498
25 4XX 0.00000 0.00000 0.49936 -0.79230 1.08227
26 4YY 0.00000 0.00000 0.49936 -0.79230 1.08227
27 4ZZ 0.00000 0.00000 -1.34717 -1.10054 1.19510
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.11399 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.11399 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 N 1S 2.07627
2 2S -0.15381 0.47820
3 2PX 0.00000 0.00000 0.41194
4 2PY 0.00000 0.00000 0.00000 0.41194
5 2PZ -0.05062 0.08395 0.00000 0.00000 0.62042
6 3S -0.25370 0.55861 0.00000 0.00000 0.45675
7 3PX 0.00000 0.00000 0.21162 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.21162 0.00000
9 3PZ -0.03342 0.06106 0.00000 0.00000 0.22018
10 4XX -0.01206 -0.01008 0.00000 0.00000 0.00823
11 4YY -0.01206 -0.01008 0.00000 0.00000 0.00823
12 4ZZ -0.00700 -0.01456 0.00000 0.00000 -0.05075
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.03533 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.03533 0.00000
16 2 N 1S 0.01182 -0.01969 0.00000 0.00000 0.08681
17 2S -0.01969 0.02970 0.00000 0.00000 -0.20375
18 2PX 0.00000 0.00000 0.41194 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.41194 0.00000
20 2PZ -0.08681 0.20375 0.00000 0.00000 -0.43456
21 3S 0.05659 -0.15697 0.00000 0.00000 -0.00472
22 3PX 0.00000 0.00000 0.21162 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21162 0.00000
24 3PZ -0.00950 0.02313 0.00000 0.00000 -0.16572
25 4XX 0.00424 -0.00792 0.00000 0.00000 0.00918
26 4YY 0.00424 -0.00792 0.00000 0.00000 0.00918
27 4ZZ -0.01599 0.03071 0.00000 0.00000 -0.02182
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03533 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03533 0.00000
6 7 8 9 10
6 3S 0.87835
7 3PX 0.00000 0.10871
8 3PY 0.00000 0.00000 0.10871
9 3PZ 0.18784 0.00000 0.00000 0.08534
10 4XX -0.00473 0.00000 0.00000 0.00176 0.00053
11 4YY -0.00473 0.00000 0.00000 0.00176 0.00053
12 4ZZ -0.04768 0.00000 0.00000 -0.01681 -0.00054
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.01815 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.01815 0.00000 0.00000
16 2 N 1S 0.05659 0.00000 0.00000 0.00950 0.00424
17 2S -0.15697 0.00000 0.00000 -0.02313 -0.00792
18 2PX 0.00000 0.21162 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.21162 0.00000 0.00000
20 2PZ 0.00472 0.00000 0.00000 -0.16572 -0.00918
21 3S -0.26795 0.00000 0.00000 0.05268 -0.00210
22 3PX 0.00000 0.10871 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.10871 0.00000 0.00000
24 3PZ -0.05268 0.00000 0.00000 -0.06938 -0.00202
25 4XX -0.00210 0.00000 0.00000 0.00202 0.00038
26 4YY -0.00210 0.00000 0.00000 0.00202 0.00038
27 4ZZ 0.02434 0.00000 0.00000 -0.00835 -0.00079
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01815 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01815 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00053
12 4ZZ -0.00054 0.00493
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00303
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00303
16 2 N 1S 0.00424 -0.01599 0.00000 0.00000 0.00000
17 2S -0.00792 0.03071 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.03533 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03533
20 2PZ -0.00918 0.02182 0.00000 0.00000 0.00000
21 3S -0.00210 0.02434 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.01815 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01815
24 3PZ -0.00202 0.00835 0.00000 0.00000 0.00000
25 4XX 0.00038 -0.00079 0.00000 0.00000 0.00000
26 4YY 0.00038 -0.00079 0.00000 0.00000 0.00000
27 4ZZ -0.00079 0.00035 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 -0.00303 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00303
16 17 18 19 20
16 2 N 1S 2.07627
17 2S -0.15381 0.47820
18 2PX 0.00000 0.00000 0.41194
19 2PY 0.00000 0.00000 0.00000 0.41194
20 2PZ 0.05062 -0.08395 0.00000 0.00000 0.62042
21 3S -0.25370 0.55861 0.00000 0.00000 -0.45675
22 3PX 0.00000 0.00000 0.21162 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21162 0.00000
24 3PZ 0.03342 -0.06106 0.00000 0.00000 0.22018
25 4XX -0.01206 -0.01008 0.00000 0.00000 -0.00823
26 4YY -0.01206 -0.01008 0.00000 0.00000 -0.00823
27 4ZZ -0.00700 -0.01456 0.00000 0.00000 0.05075
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.03533 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.03533 0.00000
21 22 23 24 25
21 3S 0.87835
22 3PX 0.00000 0.10871
23 3PY 0.00000 0.00000 0.10871
24 3PZ -0.18784 0.00000 0.00000 0.08534
25 4XX -0.00473 0.00000 0.00000 -0.00176 0.00053
26 4YY -0.00473 0.00000 0.00000 -0.00176 0.00053
27 4ZZ -0.04768 0.00000 0.00000 0.01681 -0.00054
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.01815 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.01815 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00053
27 4ZZ -0.00054 0.00493
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00303
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00303
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07627
2 2S -0.03418 0.47820
3 2PX 0.00000 0.00000 0.41194
4 2PY 0.00000 0.00000 0.00000 0.41194
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62042
6 3S -0.04360 0.43321 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10989 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10989 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11434
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 -0.00926 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 -0.00046 0.00000 0.00000 -0.00430
17 2S -0.00046 0.00659 0.00000 0.00000 0.06117
18 2PX 0.00000 0.00000 0.05230 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.05230 0.00000
20 2PZ -0.00430 0.06117 0.00000 0.00000 0.14904
21 3S 0.00401 -0.06012 0.00000 0.00000 0.00113
22 3PX 0.00000 0.00000 0.05272 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.05272 0.00000
24 3PZ -0.00125 0.01308 0.00000 0.00000 0.01929
25 4XX 0.00001 -0.00096 0.00000 0.00000 -0.00143
26 4YY 0.00001 -0.00096 0.00000 0.00000 -0.00143
27 4ZZ -0.00194 0.01446 0.00000 0.00000 0.00958
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.01027 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.01027 0.00000
6 7 8 9 10
6 3S 0.87835
7 3PX 0.00000 0.10871
8 3PY 0.00000 0.00000 0.10871
9 3PZ 0.00000 0.00000 0.00000 0.08534
10 4XX -0.00317 0.00000 0.00000 0.00000 0.00053
11 4YY -0.00317 0.00000 0.00000 0.00000 0.00018
12 4ZZ -0.03196 0.00000 0.00000 0.00000 -0.00018
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 0.00401 0.00000 0.00000 -0.00125 0.00001
17 2S -0.06012 0.00000 0.00000 0.01308 -0.00096
18 2PX 0.00000 0.05272 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.05272 0.00000 0.00000
20 2PZ 0.00113 0.00000 0.00000 0.01929 -0.00143
21 3S -0.16947 0.00000 0.00000 -0.03189 -0.00068
22 3PX 0.00000 0.06876 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06876 0.00000 0.00000
24 3PZ -0.03189 0.00000 0.00000 -0.00368 -0.00099
25 4XX -0.00068 0.00000 0.00000 -0.00099 0.00007
26 4YY -0.00068 0.00000 0.00000 -0.00099 0.00002
27 4ZZ 0.01094 0.00000 0.00000 0.00350 -0.00021
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 0.00053
12 4ZZ -0.00018 0.00493
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00303
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00303
16 2 N 1S 0.00001 -0.00194 0.00000 0.00000 0.00000
17 2S -0.00096 0.01446 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01027 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01027
20 2PZ -0.00143 0.00958 0.00000 0.00000 0.00000
21 3S -0.00068 0.01094 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 -0.00099 0.00350 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000
26 4YY 0.00007 -0.00021 0.00000 0.00000 0.00000
27 4ZZ -0.00021 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 0.00132 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132
16 17 18 19 20
16 2 N 1S 2.07627
17 2S -0.03418 0.47820
18 2PX 0.00000 0.00000 0.41194
19 2PY 0.00000 0.00000 0.00000 0.41194
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62042
21 3S -0.04360 0.43321 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.10989 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.10989 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11434
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 -0.00926 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 0.87835
22 3PX 0.00000 0.10871
23 3PY 0.00000 0.00000 0.10871
24 3PZ 0.00000 0.00000 0.00000 0.08534
25 4XX -0.00317 0.00000 0.00000 0.00000 0.00053
26 4YY -0.00317 0.00000 0.00000 0.00000 0.00018
27 4ZZ -0.03196 0.00000 0.00000 0.00000 -0.00018
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 0.00053
27 4ZZ -0.00018 0.00493
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00303
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00303
Gross orbital populations:
1
1 1 N 1S 1.99300
2 2S 0.88795
3 2PX 0.63711
4 2PY 0.63711
5 2PZ 0.96780
6 3S 0.98288
7 3PX 0.34417
8 3PY 0.34417
9 3PZ 0.19675
10 4XX -0.01383
11 4YY -0.01383
12 4ZZ -0.00071
13 4XY 0.00000
14 4XZ 0.01872
15 4YZ 0.01872
16 2 N 1S 1.99300
17 2S 0.88795
18 2PX 0.63711
19 2PY 0.63711
20 2PZ 0.96780
21 3S 0.98288
22 3PX 0.34417
23 3PY 0.34417
24 3PZ 0.19675
25 4XX -0.01383
26 4YY -0.01383
27 4ZZ -0.00071
28 4XY 0.00000
29 4XZ 0.01872
30 4YZ 0.01872
Condensed to atoms (all electrons):
1 2
1 N 6.446722 0.553278
2 N 0.553278 6.446722
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>= 38.6671
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= -10.0325 YY= -10.0325 ZZ= -11.6021
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5232 YY= 0.5232 ZZ= -1.0464
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= -7.9807 YYYY= -7.9807 ZZZZ= -30.3579 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6602 XXZZ= -6.0309 YYZZ= -6.0309
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.357243929174D+01 E-N=-3.028915286335D+02 KE= 1.085058904816D+02
Symmetry AG KE= 5.305215354560D+01
Symmetry B1G KE= 1.404835859240D-34
Symmetry B2G KE= 4.907081065923D-33
Symmetry B3G KE= 8.612142881705D-33
Symmetry AU KE= 4.589566065062D-34
Symmetry B1U KE= 4.865331594893D+01
Symmetry B2U KE= 3.400210493537D+00
Symmetry B3U KE= 3.400210493537D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -14.445472 21.953687
2 (SGU)--O -14.443746 21.970923
3 (SGG)--O -1.127112 2.553842
4 (SGU)--O -0.551916 2.355735
5 (PIU)--O -0.464123 1.700105
6 (PIU)--O -0.464123 1.700105
7 (SGG)--O -0.427075 2.018548
8 (PIG)--V -0.021501 2.076891
9 (PIG)--V -0.021501 2.076891
10 (SGU)--V 0.416078 1.601763
11 (SGG)--V 0.589660 1.499231
12 (PIU)--V 0.604842 2.334074
13 (PIU)--V 0.604842 2.334074
14 (SGG)--V 0.640257 2.071603
15 (PIG)--V 0.752104 2.685309
16 (PIG)--V 0.752104 2.685309
17 (SGU)--V 0.792194 3.555384
18 (SGU)--V 1.244525 2.903502
19 (DLTG)--V 1.448158 2.591496
20 (DLTG)--V 1.448158 2.591496
21 (PIU)--V 1.552875 3.003814
22 (PIU)--V 1.552875 3.003814
23 (DLTU)--V 1.942431 3.098539
24 (DLTU)--V 1.942431 3.098539
25 (SGG)--V 2.408912 4.093584
26 (PIG)--V 2.599230 3.935824
27 (PIG)--V 2.599230 3.935824
28 (SGU)--V 2.827727 5.926512
29 (SGG)--V 3.290601 8.485536
30 (SGU)--V 3.592640 9.638684
Total kinetic energy from orbitals= 1.085058904816D+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 2
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 -14.22601
2 N 1 S Val( 2S) 1.62115 -0.66183
3 N 1 S Ryd( 3S) 0.02222 0.91298
4 N 1 S Ryd( 4S) 0.00002 3.37654
5 N 1 px Val( 2p) 0.99537 -0.22053
6 N 1 px Ryd( 3p) 0.00003 0.67300
7 N 1 py Val( 2p) 0.99537 -0.22053
8 N 1 py Ryd( 3p) 0.00003 0.67300
9 N 1 pz Val( 2p) 1.34487 -0.18452
10 N 1 pz Ryd( 3p) 0.00679 0.62600
11 N 1 dxy Ryd( 3d) 0.00000 1.69529
12 N 1 dxz Ryd( 3d) 0.00460 2.05925
13 N 1 dyz Ryd( 3d) 0.00460 2.05925
14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69529
15 N 1 dz2 Ryd( 3d) 0.00521 2.56048
16 N 2 S Cor( 1S) 1.99975 -14.22601 17 N 2 S Val( 2S) 1.62115 -0.66183 18 N 2 S Ryd( 3S) 0.02222 0.91298 19 N 2 S Ryd( 4S) 0.00002 3.37654 20 N 2 px Val( 2p) 0.99537 -0.22053 21 N 2 px Ryd( 3p) 0.00003 0.67300 22 N 2 py Val( 2p) 0.99537 -0.22053 23 N 2 py Ryd( 3p) 0.00003 0.67300 24 N 2 pz Val( 2p) 1.34487 -0.18452 25 N 2 pz Ryd( 3p) 0.00679 0.62600 26 N 2 dxy Ryd( 3d) 0.00000 1.69529 27 N 2 dxz Ryd( 3d) 0.00460 2.05925 28 N 2 dyz Ryd( 3d) 0.00460 2.05925 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69529 30 N 2 dz2 Ryd( 3d) 0.00521 2.56048
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
N 1 0.00000 1.99975 4.95675 0.04350 7.00000
N 2 0.00000 1.99975 4.95675 0.04350 7.00000
=======================================================================
* Total * 0.00000 3.99950 9.91350 0.08700 14.00000
Natural Population -------------------------------------------------------- Core 3.99950 ( 99.9874% of 4) Valence 9.91350 ( 99.1350% of 10) Natural Minimal Basis 13.91300 ( 99.3786% of 14) Natural Rydberg Basis 0.08700 ( 0.6214% 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 13.98646 0.01354 2 3 0 2 0 0 0.03
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99950 ( 99.987% of 4) Valence Lewis 9.98697 ( 99.870% of 10) ================== ============================ Total Lewis 13.98646 ( 99.903% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01353 ( 0.097% of 14) ================== ============================ Total non-Lewis 0.01354 ( 0.097% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 38.13%)p 1.61( 61.47%)d 0.01( 0.40%)
0.0000 -0.6054 0.1215 -0.0016 0.0000
0.0000 0.0000 0.0000 0.7824 0.0500
0.0000 0.0000 0.0000 0.0000 -0.0631
( 50.00%) 0.7071* N 2 s( 38.13%)p 1.61( 61.47%)d 0.01( 0.40%)
0.0000 -0.6054 0.1215 -0.0016 0.0000
0.0000 0.0000 0.0000 -0.7824 -0.0500
0.0000 0.0000 0.0000 0.0000 -0.0631
2. (2.00000) BD ( 2) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0058 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0678 0.0000 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
0.0000 0.0000 0.0000 0.0000 0.9977
-0.0058 0.0000 0.0000 0.0000 0.0000
0.0000 0.0678 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( 99.54%)d 0.00( 0.46%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0058 0.0000 0.0000
0.0000 0.0000 -0.0678 0.0000 0.0000
( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9977 -0.0058 0.0000 0.0000
0.0000 0.0000 0.0678 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. (1.99348) LP ( 1) N 1 s( 63.15%)p 0.58( 36.80%)d 0.00( 0.05%)
-0.0003 0.7933 0.0463 -0.0006 0.0000
0.0000 0.0000 0.0000 0.6062 -0.0223
0.0000 0.0000 0.0000 0.0000 -0.0230
7. (1.99348) LP ( 1) N 2 s( 63.15%)p 0.58( 36.80%)d 0.00( 0.05%)
-0.0003 0.7933 0.0463 -0.0006 0.0000
0.0000 0.0000 0.0000 -0.6062 0.0223
0.0000 0.0000 0.0000 0.0000 -0.0230
8. (0.00673) RY*( 1) N 1 s( 47.42%)p 1.06( 50.20%)d 0.05( 2.38%)
0.0000 0.0628 0.6837 0.0532 0.0000
0.0000 0.0000 0.0000 -0.1146 0.6992
0.0000 0.0000 0.0000 0.0000 -0.1542
9. (0.00004) RY*( 2) N 1 s( 43.50%)p 0.66( 28.76%)d 0.64( 27.74%)
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( 0.46%)d99.99( 99.54%)
15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%)
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( 7.88%)p 2.89( 22.74%)d 8.81( 69.39%)
18. (0.00673) RY*( 1) N 2 s( 47.42%)p 1.06( 50.20%)d 0.05( 2.38%)
0.0000 0.0628 0.6837 0.0532 0.0000
0.0000 0.0000 0.0000 0.1146 -0.6992
0.0000 0.0000 0.0000 0.0000 -0.1542
19. (0.00004) RY*( 2) N 2 s( 43.50%)p 0.66( 28.76%)d 0.64( 27.74%)
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( 0.46%)d99.99( 99.54%)
25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%)
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( 7.88%)p 2.89( 22.74%)d 8.81( 69.39%)
28. (0.00000) BD*( 1) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 38.13%)p 1.61( 61.47%)d 0.01( 0.40%)
( 50.00%) -0.7071* N 2 s( 38.13%)p 1.61( 61.47%)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( 99.54%)d 0.00( 0.46%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
30. (0.00000) BD*( 3) N 1 - N 2
( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%)
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 0.52 1.99 0.029 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.52 1.99 0.029 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.06 14.96 0.220 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.06 14.96 0.220 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.61 1.37 0.091 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.61 1.37 0.091
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 -1.25051 8(g),18(g)
2. BD ( 2) N 1 - N 2 2.00000 -0.46412
3. BD ( 3) N 1 - N 2 2.00000 -0.46412
4. CR ( 1) N 1 1.99975 -14.22672 18(v)
5. CR ( 1) N 2 1.99975 -14.22672 8(v)
6. LP ( 1) N 1 1.99348 -0.63789 18(v)
7. LP ( 1) N 2 1.99348 -0.63789 8(v)
8. RY*( 1) N 1 0.00673 0.73496
9. RY*( 2) N 1 0.00004 1.43615
10. RY*( 3) N 1 0.00000 0.67394
11. RY*( 4) N 1 0.00000 0.67394
12. RY*( 5) N 1 0.00000 3.33461
13. RY*( 6) N 1 0.00000 1.69529
14. RY*( 7) N 1 0.00000 2.05533
15. RY*( 8) N 1 0.00000 2.05533
16. RY*( 9) N 1 0.00000 1.69529
17. RY*( 10) N 1 0.00000 1.93028
18. RY*( 1) N 2 0.00673 0.73496
19. RY*( 2) N 2 0.00004 1.43615
20. RY*( 3) N 2 0.00000 0.67394
21. RY*( 4) N 2 0.00000 0.67394
22. RY*( 5) N 2 0.00000 3.33461
23. RY*( 6) N 2 0.00000 1.69529
24. RY*( 7) N 2 0.00000 2.05533
25. RY*( 8) N 2 0.00000 2.05533
26. RY*( 9) N 2 0.00000 1.69529
27. RY*( 10) N 2 0.00000 1.93028
28. BD*( 1) N 1 - N 2 0.00000 0.91499
29. BD*( 2) N 1 - N 2 0.00000 0.02900
30. BD*( 3) N 1 - N 2 0.00000 0.02900
-------------------------------
Total Lewis 13.98646 ( 99.9033%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.01353 ( 0.0967%)
-------------------------------
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 -0.016952351
2 7 0.000000000 0.000000000 0.016952351
-------------------------------------------------------------------
Cartesian Forces: Max 0.016952351 RMS 0.009787444
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.016952351 RMS 0.016952351
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 1.76720
ITU= 0
Eigenvalues --- 1.76720
RFO step: Lambda=-1.62605432D-04 EMin= 1.76719660D+00
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00678250 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.94D-19 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.07870 0.01695 0.00000 0.00959 0.00959 2.08829
Item Value Threshold Converged?
Maximum Force 0.016952 0.000450 NO
RMS Force 0.016952 0.000300 NO
Maximum Displacement 0.004796 0.001800 NO
RMS Displacement 0.006783 0.001200 NO
Predicted change in Energy=-8.131020D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -0.552538
2 7 0 0.000000 0.000000 0.552538
---------------------------------------------------------------------
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 0.552538
2 7 0 0.000000 0.000000 -0.552538
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.1071004 59.1071004
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 23.4641666603 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= 6.33D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_n2_opt1_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (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) = -109.524128167 A.U. after 6 cycles
NFock= 6 Conv=0.18D-08 -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 -0.001276697
2 7 0.000000000 0.000000000 0.001276697
-------------------------------------------------------------------
Cartesian Forces: Max 0.001276697 RMS 0.000737101
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001276697 RMS 0.001276697
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= -8.70D-05 DEPred=-8.13D-05 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 9.59D-03 DXNew= 5.0454D-01 2.8776D-02
Trust test= 1.07D+00 RLast= 9.59D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.63426
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 1.63426
RFO step: Lambda= 0.00000000D+00 EMin= 1.63425778D+00
Quartic linear search produced a step of 0.08307.
Iteration 1 RMS(Cart)= 0.00056341 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.44D-20 for atom 2.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.08829 0.00128 0.00080 0.00000 0.00080 2.08909
Item Value Threshold Converged?
Maximum Force 0.001277 0.000450 NO
RMS Force 0.001277 0.000300 NO
Maximum Displacement 0.000398 0.001800 YES
RMS Displacement 0.000563 0.001200 YES
Predicted change in Energy=-4.984854D-07
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 59.0620218 59.0620218
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 23.4552173790 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_n2_opt1_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (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 5 cycles
NFock= 5 Conv=0.50D-08 -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 0.000000058
2 7 0.000000000 0.000000000 -0.000000058
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000058 RMS 0.000000033
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000000058 RMS 0.000000058
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 3
DE= -5.08D-07 DEPred=-4.98D-07 R= 1.02D+00
Trust test= 1.02D+00 RLast= 7.97D-04 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.63426
ITU= 0 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.63426
RFO step: Lambda= 0.00000000D+00 EMin= 1.63425778D+00
Quartic linear search produced a step of -0.00005.
Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.11D-24 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 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.024383D-15
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 59.0620218 59.0620218
**********************************************************************
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 -1.12384 -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 -1.12384 -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 -2.58358
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 -2.58358
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 0.00000 0.63285 0.00000 -0.68548
4 2PY 0.00000 0.63285 0.00000 0.00000 0.00000
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 0.00000 -0.62768 0.00000 1.21683
8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000
9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000
10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04693
15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000
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 0.00000 0.63285 0.00000 0.68548
19 2PY 0.00000 0.63285 0.00000 0.00000 0.00000
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 0.00000 -0.62768 0.00000 -1.21683
23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000
24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000
25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04693
30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000
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 -0.24427 -1.27264 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000
6 3S 0.00000 1.24286 6.89715 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01560 -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 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24427 1.27264 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000
21 3S 0.00000 -1.24286 -6.89715 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01560 -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 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548
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 0.43798 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 -0.43798 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 -0.26733 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= 2.345521737898D+01 E-N=-3.026346812278D+02 KE= 1.084740734126D+02
Symmetry AG KE= 5.302688041386D+01
Symmetry B1G KE= 1.382929144772D-34
Symmetry B2G KE= 9.759208561984D-33
Symmetry B3G KE= 1.780504334639D-32
Symmetry AU KE= 4.501389744218D-34
Symmetry B1U KE= 4.865763866049D+01
Symmetry B2U KE= 3.394777169107D+00
Symmetry B3U KE= 3.394777169107D+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 2.539923
4 (SGU)--O -0.553422 2.357952
5 (PIU)--O -0.462400 1.697389
6 (PIU)--O -0.462400 1.697389
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 1.621583
11 (SGG)--V 0.591051 1.501998
12 (PIU)--V 0.605900 2.341446
13 (PIU)--V 0.605900 2.341446
14 (SGG)--V 0.640052 2.074481
15 (PIG)--V 0.751155 2.680776
16 (PIG)--V 0.751155 2.680776
17 (SGU)--V 0.785206 3.559766
18 (SGU)--V 1.238911 2.872873
19 (DLTG)--V 1.449911 2.592485
20 (DLTG)--V 1.449911 2.592485
21 (PIU)--V 1.548002 2.994397
22 (PIU)--V 1.548002 2.994397
23 (DLTU)--V 1.939014 3.095259
24 (DLTU)--V 1.939014 3.095259
25 (SGG)--V 2.404339 4.078038
26 (PIG)--V 2.593696 3.925284
27 (PIG)--V 2.593696 3.925284
28 (SGU)--V 2.816735 5.872808
29 (SGG)--V 3.289400 8.512716
30 (SGU)--V 3.588179 9.618861
Total kinetic energy from orbitals= 1.084740734126D+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 2
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-232A-005|FOpt|RB3LYP|6-31G(d,p)|N2|SJL1218|
11-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=
grid=ultrafine pop(full,nbo)||n2 optimisation 2||0,1|N,0.,0.,-0.552748
7297|N,0.,0.,0.5527487297||Version=EM64W-G09RevD.01|State=1-SGG|HF=-10
9.5241287|RMSD=5.016e-009|RMSF=3.342e-008|Dipole=0.,0.,0.|Quadrupole=0
.386137,0.386137,-0.7722741,0.,0.,0.|PG=D*H [C*(N1.N1)]||@
Where a calculator on the ENIAC is equipped with 18,000
vacuum tubes and weighs 30 tons, computers inthe future
may have only 1,000 vacuum tubes and weigh only 1 1/2 tons.
---Popular Mechanics, March 1949
Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 11 16:36:59 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,18=1,28=1,40=1/1,7;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "H:\justin\1styearlab\sjl1218_n2_opt1_pop.chk"
-----------------
n2 optimisation 2
-----------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.,0.,-0.5527487297
N,0,0.,0.,0.5527487297
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 59.0620218 59.0620218
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 23.4552173790 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_n2_opt1_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (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.
SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles
NFock= 1 Conv=0.17D-09 -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 -1.12384 -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 -1.12384 -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 -2.58358
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 -2.58358
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 -0.68548
4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000
6 3S -0.31152 0.00000 0.00000 1.03742 0.00000
7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683
8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000
10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693
15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000
16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000
17 2S 0.45990 0.00000 0.00000 -0.73279 0.00000
18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548
19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000
20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000
21 3S -0.31152 0.00000 0.00000 1.03742 0.00000
22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683
23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000
24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000
25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000
26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000
27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693
30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.75115 0.78521 1.23891 1.44991 1.44991
1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000
2 2S 0.00000 -0.24427 -1.27264 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000
6 3S 0.00000 1.24286 6.89715 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.01560 -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 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000
17 2S 0.00000 0.24427 1.27264 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000
21 3S 0.00000 -1.24286 -6.89715 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.01560 -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 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548
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 0.43798 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 -0.43798 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 -0.26733 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= 2.345521737898D+01 E-N=-3.026346812750D+02 KE= 1.084740734393D+02
Symmetry AG KE= 5.302688042517D+01
Symmetry B1G KE= 1.382929145746D-34
Symmetry B2G KE= 1.232923361419D-32
Symmetry B3G KE= 1.949207692831D-32
Symmetry AU KE= 4.501389716950D-34
Symmetry B1U KE= 4.865763866832D+01
Symmetry B2U KE= 3.394777172905D+00
Symmetry B3U KE= 3.394777172905D+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 2.539923
4 (SGU)--O -0.553422 2.357952
5 (PIU)--O -0.462400 1.697389
6 (PIU)--O -0.462400 1.697389
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 1.621583
11 (SGG)--V 0.591051 1.501998
12 (PIU)--V 0.605900 2.341446
13 (PIU)--V 0.605900 2.341446
14 (SGG)--V 0.640052 2.074481
15 (PIG)--V 0.751155 2.680776
16 (PIG)--V 0.751155 2.680776
17 (SGU)--V 0.785206 3.559766
18 (SGU)--V 1.238911 2.872873
19 (DLTG)--V 1.449911 2.592485
20 (DLTG)--V 1.449911 2.592485
21 (PIU)--V 1.548002 2.994397
22 (PIU)--V 1.548002 2.994397
23 (DLTU)--V 1.939014 3.095259
24 (DLTU)--V 1.939014 3.095259
25 (SGG)--V 2.404339 4.078038
26 (PIG)--V 2.593696 3.925284
27 (PIG)--V 2.593696 3.925284
28 (SGU)--V 2.816735 5.872808
29 (SGG)--V 3.289400 8.512716
30 (SGU)--V 3.588179 9.618861
Total kinetic energy from orbitals= 1.084740734393D+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 2
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 --- -0.0019 -0.0019 -0.0012 4.5602 4.5602 2457.3312
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 -- 2457.3312
Red. masses -- 14.0031
Frc consts -- 49.8197
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 30.55671 30.55671
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) 2.83453
Rotational constant (GHZ): 59.062022
Zero-point vibrational energy 14698.1 (Joules/Mol)
3.51293 (Kcal/Mol)
Vibrational temperatures: 3535.55
(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 0.815209D+06 5.911269 13.611200
Total V=0 0.306382D+09 8.486263 19.540342
Vib (Bot) 0.266078D-02 -2.574990 -5.929134
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 1.720924 3.962575
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.000000059
2 7 0.000000000 0.000000000 -0.000000059
-------------------------------------------------------------------
Cartesian Forces: Max 0.000000059 RMS 0.000000034
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000000059 RMS 0.000000059
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)= 0.00000003 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.12D-24 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 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
Predicted change in Energy=-1.075650D-15
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-232A-005|Freq|RB3LYP|6-31G(d,p)|N2|SJL1218| 11-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||n2 optimisation 2||0,1|N,0.,0.,-0.5527487297|N,0.,0., 0.5527487297||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMS D=1.671e-010|RMSF=3.387e-008|ZeroPoint=0.0055982|Thermal=0.0079588|Dip ole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.|Polar=6.1378889,0.,6.1378889,0.,0.,13.3337666|PG=D*H [C*(N1.N 1)]|NImag=0||0.00000551,0.,0.00000551,0.,0.,1.59997141,-0.00000551,0., 0.,0.00000551,0.,-0.00000551,0.,0.,0.00000551,0.,0.,-1.59997141,0.,0., 1.59997141||0.,0.,-0.00000006,0.,0.,0.00000006|||@
I am not a vegetarian because I love animals;
I am a vegetarian because I hate plants.
-- A. Whitney Brown
Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 11 16:37:29 2019.