HS4018 CO OPT.LOG
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 9612.
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
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and (c) of the Commercial Computer Software - Restricted
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---------------------------------------------------------------
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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
15-Mar-2019
******************************************
%chk=H:\Comp Lab\Spring\Lab 2\New folder\CO\hs4018_co_opt.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
---------------
CO Optimisation
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. -0.64
O 0. 0. 0.48
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.12 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 6 0 0.000000 0.000000 -0.640000
2 8 0 0.000000 0.000000 0.480000
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.640000
2 8 0 0.000000 0.000000 0.480000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 58.7620753 58.7620753
Standard basis: 6-31G(d,p) (6D, 7F)
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.6790232253 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.52D-02 NBF= 16 2 6 6
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6
ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
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) = -113.308694441 A.U. after 10 cycles
NFock= 10 Conv=0.88D-08 -V/T= 2.0079
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25754 -10.29866 -1.16809 -0.57006 -0.47355
Alpha occ. eigenvalues -- -0.47355 -0.36963
Alpha virt. eigenvalues -- -0.01457 -0.01457 0.26426 0.51120 0.51120
Alpha virt. eigenvalues -- 0.57610 0.76863 0.80942 0.91686 0.91686
Alpha virt. eigenvalues -- 1.37926 1.47302 1.47302 1.55435 1.55435
Alpha virt. eigenvalues -- 1.95245 1.95245 2.43379 2.61833 2.61833
Alpha virt. eigenvalues -- 2.97913 3.69124 3.90590
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -19.25754 -10.29866 -1.16809 -0.57006 -0.47355
1 1 C 1S 0.00005 0.99279 -0.11827 0.13267 0.00000
2 2S 0.00018 0.04902 0.22655 -0.29223 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.31766
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00055 0.00433 0.22173 -0.11355 0.00000
6 3S -0.00379 -0.00189 0.04917 -0.21605 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.12384
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ -0.00230 0.00103 -0.01549 0.01453 0.00000
10 4XX 0.00010 -0.01035 -0.02321 0.01265 0.00000
11 4YY 0.00010 -0.01035 -0.02321 0.01265 0.00000
12 4ZZ -0.00114 -0.00794 0.03025 0.00643 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.04017
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.99275 -0.00045 -0.20183 -0.11643 0.00000
17 2S 0.02600 0.00036 0.44367 0.26106 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.56456
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00140 0.00029 -0.18242 0.49783 0.00000
21 3S 0.01386 -0.00475 0.35143 0.45199 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.33631
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00178 0.00382 -0.03813 0.23408 0.00000
25 4XX -0.00818 0.00035 -0.00629 0.00266 0.00000
26 4YY -0.00818 0.00035 -0.00629 0.00266 0.00000
27 4ZZ -0.00728 -0.00102 0.01175 -0.03657 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03390
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.47355 -0.36963 -0.01457 -0.01457 0.26426
1 1 C 1S 0.00000 -0.14715 0.00000 0.00000 0.02879
2 2S 0.00000 0.27513 0.00000 0.00000 0.08002
3 2PX 0.00000 0.00000 0.54890 0.00000 0.00000
4 2PY 0.31766 0.00000 0.00000 0.54890 0.00000
5 2PZ 0.00000 -0.44423 0.00000 0.00000 -0.15273
6 3S 0.00000 0.62687 0.00000 0.00000 -2.12611
7 3PX 0.00000 0.00000 0.61403 0.00000 0.00000
8 3PY 0.12384 0.00000 0.00000 0.61403 0.00000
9 3PZ 0.00000 -0.13869 0.00000 0.00000 -1.95192
10 4XX 0.00000 0.00579 0.00000 0.00000 0.00346
11 4YY 0.00000 0.00579 0.00000 0.00000 0.00346
12 4ZZ 0.00000 -0.04416 0.00000 0.00000 0.00712
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.01040 0.00000 0.00000
15 4YZ 0.04017 0.00000 0.00000 -0.01040 0.00000
16 2 O 1S 0.00000 0.01313 0.00000 0.00000 -0.10956
17 2S 0.00000 -0.04277 0.00000 0.00000 0.13851
18 2PX 0.00000 0.00000 -0.41064 0.00000 0.00000
19 2PY 0.56456 0.00000 0.00000 -0.41064 0.00000
20 2PZ 0.00000 0.27350 0.00000 0.00000 -0.09852
21 3S 0.00000 -0.01088 0.00000 0.00000 2.34702
22 3PX 0.00000 0.00000 -0.44436 0.00000 0.00000
23 3PY 0.33631 0.00000 0.00000 -0.44436 0.00000
24 3PZ 0.00000 0.14124 0.00000 0.00000 -0.87271
25 4XX 0.00000 0.00122 0.00000 0.00000 -0.06443
26 4YY 0.00000 0.00122 0.00000 0.00000 -0.06443
27 4ZZ 0.00000 -0.00594 0.00000 0.00000 0.02027
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.01035 0.00000 0.00000
30 4YZ -0.03390 0.00000 0.00000 -0.01035 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.51120 0.51120 0.57610 0.76863 0.80942
1 1 C 1S 0.00000 0.00000 0.05450 -0.01591 -0.08652
2 2S 0.00000 0.00000 -1.06789 1.08443 0.02164
3 2PX -0.99611 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.99611 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.66342 0.76051 0.48666
6 3S 0.00000 0.00000 1.56272 -0.35668 -0.09269
7 3PX 1.14670 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.14670 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.47603 -0.34819 -0.26676
10 4XX 0.00000 0.00000 -0.09751 0.06109 0.11336
11 4YY 0.00000 0.00000 -0.09751 0.06109 0.11336
12 4ZZ 0.00000 0.00000 -0.05998 0.03105 -0.30796
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.02691 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.02691 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.01023 0.04851 0.04531
17 2S 0.00000 0.00000 -0.12457 -0.41611 0.27732
18 2PX -0.07141 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.07141 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.13344 -0.07899 0.80086
21 3S 0.00000 0.00000 -0.11872 0.20702 -0.59666
22 3PX -0.05112 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.05112 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.37015 1.14689 -0.70057
25 4XX 0.00000 0.00000 -0.02486 -0.16833 0.08503
26 4YY 0.00000 0.00000 -0.02486 -0.16833 0.08503
27 4ZZ 0.00000 0.00000 -0.06861 0.03703 0.38285
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.08492 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.08492 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.91686 0.91686 1.37926 1.47302 1.47302
1 1 C 1S 0.00000 0.00000 -0.04977 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15422 0.00000 0.00000
3 2PX 0.00000 0.12001 0.00000 0.00000 0.00000
4 2PY 0.12001 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.13576 0.00000 0.00000
6 3S 0.00000 0.00000 -3.15191 0.00000 0.00000
7 3PX 0.00000 -0.61824 0.00000 0.00000 0.00000
8 3PY -0.61824 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.98557 0.00000 0.00000
10 4XX 0.00000 0.00000 0.11848 0.00000 0.60000
11 4YY 0.00000 0.00000 0.11848 0.00000 -0.60000
12 4ZZ 0.00000 0.00000 -0.19953 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.69282 0.00000
14 4XZ 0.00000 -0.06867 0.00000 0.00000 0.00000
15 4YZ -0.06867 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.09495 0.00000 0.00000
17 2S 0.00000 0.00000 -1.81895 0.00000 0.00000
18 2PX 0.00000 -0.92301 0.00000 0.00000 0.00000
19 2PY -0.92301 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.22784 0.00000 0.00000
21 3S 0.00000 0.00000 5.82430 0.00000 0.00000
22 3PX 0.00000 1.32655 0.00000 0.00000 0.00000
23 3PY 1.32655 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.82945 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.35789 0.00000 0.53246
26 4YY 0.00000 0.00000 -0.35789 0.00000 -0.53246
27 4ZZ 0.00000 0.00000 -0.56727 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.61483 0.00000
29 4XZ 0.00000 0.02398 0.00000 0.00000 0.00000
30 4YZ 0.02398 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.55435 1.55435 1.95245 1.95245 2.43379
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.12310
2 2S 0.00000 0.00000 0.00000 0.00000 0.07974
3 2PX 0.00000 -0.28533 0.00000 0.00000 0.00000
4 2PY -0.28533 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.15153
6 3S 0.00000 0.00000 0.00000 0.00000 0.07977
7 3PX 0.00000 0.13777 0.00000 0.00000 0.00000
8 3PY 0.13777 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17710
10 4XX 0.00000 0.00000 0.00000 -0.64142 -0.71981
11 4YY 0.00000 0.00000 0.00000 0.64142 -0.71981
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98772
13 4XY 0.00000 0.00000 -0.74065 0.00000 0.00000
14 4XZ 0.00000 0.62693 0.00000 0.00000 0.00000
15 4YZ 0.62693 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.03011
17 2S 0.00000 0.00000 0.00000 0.00000 -0.82186
18 2PX 0.00000 -0.19248 0.00000 0.00000 0.00000
19 2PY -0.19248 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.72745
21 3S 0.00000 0.00000 0.00000 0.00000 0.71895
22 3PX 0.00000 -0.04770 0.00000 0.00000 0.00000
23 3PY -0.04770 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56855
25 4XX 0.00000 0.00000 0.00000 0.69851 -0.28859
26 4YY 0.00000 0.00000 0.00000 -0.69851 -0.28859
27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.07090
28 4XY 0.00000 0.00000 0.80657 0.00000 0.00000
29 4XZ 0.00000 -0.57738 0.00000 0.00000 0.00000
30 4YZ -0.57738 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.61833 2.61833 2.97913 3.69124 3.90590
1 1 C 1S 0.00000 0.00000 -0.13786 -0.02129 -0.45331
2 2S 0.00000 0.00000 -1.81767 -0.16949 3.00524
3 2PX 0.37861 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.37861 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.60067 0.05750 -0.39079
6 3S 0.00000 0.00000 -1.42028 -2.16446 0.44541
7 3PX 0.31626 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.31626 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.77344 -1.26662 -0.16352
10 4XX 0.00000 0.00000 0.31897 0.04027 -1.65439
11 4YY 0.00000 0.00000 0.31897 0.04027 -1.65439
12 4ZZ 0.00000 0.00000 -0.74854 0.09362 -2.13439
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.08836 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.08836 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.03143 -0.53610 0.00381
17 2S 0.00000 0.00000 -0.48505 -0.24919 0.20968
18 2PX -0.08630 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.08630 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.54141 0.26288 -0.33449
21 3S 0.00000 0.00000 3.05621 5.99848 0.37112
22 3PX -0.56156 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.56156 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.90688 -1.23692 -0.37816
25 4XX 0.00000 0.00000 -0.65381 -1.84324 -0.03207
26 4YY 0.00000 0.00000 -0.65381 -1.84324 -0.03207
27 4ZZ 0.00000 0.00000 1.65252 -1.56464 0.20983
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.11022 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.11022 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.07773
2 2S -0.11477 0.42964
3 2PX 0.00000 0.00000 0.20182
4 2PY 0.00000 0.00000 0.00000 0.20182
5 2PZ 0.05675 -0.07718 0.00000 0.00000 0.51884
6 3S -0.25721 0.49330 0.00000 0.00000 -0.48609
7 3PX 0.00000 0.00000 0.07868 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.07868 0.00000
9 3PZ 0.05039 -0.09173 0.00000 0.00000 0.11306
10 4XX -0.01341 -0.01573 0.00000 0.00000 -0.01840
11 4YY -0.01341 -0.01573 0.00000 0.00000 -0.01840
12 4ZZ -0.00823 -0.01513 0.00000 0.00000 0.05112
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.02552 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.02552 0.00000
16 2 O 1S 0.01219 -0.01585 0.00000 0.00000 -0.07583
17 2S -0.02238 0.02496 0.00000 0.00000 0.17543
18 2PX 0.00000 0.00000 0.35868 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35868 0.00000
20 2PZ 0.09533 -0.22309 0.00000 0.00000 -0.43694
21 3S 0.03058 -0.11138 0.00000 0.00000 0.06280
22 3PX 0.00000 0.00000 0.21367 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21367 0.00000
24 3PZ 0.03715 -0.07599 0.00000 0.00000 -0.19552
25 4XX 0.00253 -0.00370 0.00000 0.00000 -0.00447
26 4YY 0.00253 -0.00370 0.00000 0.00000 -0.00447
27 4ZZ -0.01276 0.02333 0.00000 0.00000 0.01880
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02154 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02154 0.00000
6 7 8 9 10
6 3S 0.88416
7 3PX 0.00000 0.03067
8 3PY 0.00000 0.00000 0.03067
9 3PZ -0.18167 0.00000 0.00000 0.03939
10 4XX -0.00044 0.00000 0.00000 -0.00054 0.00168
11 4YY -0.00044 0.00000 0.00000 -0.00054 0.00168
12 4ZZ -0.05513 0.00000 0.00000 0.01149 -0.00159
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00995 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00995 0.00000 0.00000
16 2 O 1S 0.03941 0.00000 0.00000 -0.00533 0.00679
17 2S -0.12299 0.00000 0.00000 0.00558 -0.01449
18 2PX 0.00000 0.13983 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.13983 0.00000 0.00000
20 2PZ 0.10986 0.00000 0.00000 -0.05574 0.02422
21 3S -0.17447 0.00000 0.00000 0.00519 -0.00491
22 3PX 0.00000 0.08329 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.08329 0.00000 0.00000
24 3PZ 0.07219 0.00000 0.00000 -0.03118 0.00925
25 4XX -0.00018 0.00000 0.00000 -0.00003 0.00036
26 4YY -0.00018 0.00000 0.00000 -0.00003 0.00036
27 4ZZ 0.00957 0.00000 0.00000 0.00025 -0.00152
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00840 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00840 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00168
12 4ZZ -0.00159 0.00594
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00323
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00323
16 2 O 1S 0.00679 -0.01713 0.00000 0.00000 0.00000
17 2S -0.01449 0.03391 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.04536 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.04536
20 2PZ 0.02422 -0.02879 0.00000 0.00000 0.00000
21 3S -0.00491 0.02808 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.02702 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.02702
24 3PZ 0.00925 -0.01183 0.00000 0.00000 0.00000
25 4XX 0.00036 -0.00044 0.00000 0.00000 0.00000
26 4YY 0.00036 -0.00044 0.00000 0.00000 0.00000
27 4ZZ -0.00152 0.00080 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 -0.00272 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00272
16 17 18 19 20
16 2 O 1S 2.08004
17 2S -0.18939 0.53501
18 2PX 0.00000 0.00000 0.63745
19 2PY 0.00000 0.00000 0.00000 0.63745
20 2PZ -0.03788 0.07459 0.00000 0.00000 0.71183
21 3S -0.21986 0.54948 0.00000 0.00000 0.31583
22 3PX 0.00000 0.00000 0.37973 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.37973 0.00000
24 3PZ -0.03895 0.07621 0.00000 0.00000 0.32424
25 4XX -0.01430 -0.00472 0.00000 0.00000 0.00564
26 4YY -0.01430 -0.00472 0.00000 0.00000 0.00564
27 4ZZ -0.01085 -0.00854 0.00000 0.00000 -0.04393
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.03827 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.03827 0.00000
21 22 23 24 25
21 3S 0.65627
22 3PX 0.00000 0.22621
23 3PY 0.00000 0.00000 0.22621
24 3PZ 0.18165 0.00000 0.00000 0.15243
25 4XX -0.00227 0.00000 0.00000 0.00210 0.00023
26 4YY -0.00227 0.00000 0.00000 0.00210 0.00023
27 4ZZ -0.02486 0.00000 0.00000 -0.01968 -0.00024
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02280 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02280 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00023
27 4ZZ -0.00024 0.00313
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00230
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07773
2 2S -0.02514 0.42964
3 2PX 0.00000 0.00000 0.20182
4 2PY 0.00000 0.00000 0.00000 0.20182
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51884
6 3S -0.04739 0.40069 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.04483 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.04483 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06442
10 4XX -0.00106 -0.01118 0.00000 0.00000 0.00000
11 4YY -0.00106 -0.01118 0.00000 0.00000 0.00000
12 4ZZ -0.00065 -0.01075 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 O 1S 0.00000 -0.00049 0.00000 0.00000 -0.00459
17 2S -0.00034 0.00555 0.00000 0.00000 0.05904
18 2PX 0.00000 0.00000 0.04358 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04358 0.00000
20 2PZ -0.00324 0.05464 0.00000 0.00000 0.13560
21 3S 0.00248 -0.04761 0.00000 0.00000 0.02253
22 3PX 0.00000 0.00000 0.06970 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.06970 0.00000
24 3PZ -0.00625 0.04632 0.00000 0.00000 0.04340
25 4XX 0.00001 -0.00065 0.00000 0.00000 -0.00103
26 4YY 0.00001 -0.00065 0.00000 0.00000 -0.00103
27 4ZZ -0.00182 0.01093 0.00000 0.00000 0.00873
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00672 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00672 0.00000
6 7 8 9 10
6 3S 0.88416
7 3PX 0.00000 0.03067
8 3PY 0.00000 0.00000 0.03067
9 3PZ 0.00000 0.00000 0.00000 0.03939
10 4XX -0.00028 0.00000 0.00000 0.00000 0.00168
11 4YY -0.00028 0.00000 0.00000 0.00000 0.00056
12 4ZZ -0.03473 0.00000 0.00000 0.00000 -0.00053
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 O 1S 0.00225 0.00000 0.00000 -0.00052 0.00001
17 2S -0.03961 0.00000 0.00000 0.00266 -0.00110
18 2PX 0.00000 0.02440 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.02440 0.00000 0.00000
20 2PZ -0.01666 0.00000 0.00000 0.00303 -0.00234
21 3S -0.10517 0.00000 0.00000 0.00335 -0.00139
22 3PX 0.00000 0.04885 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.04885 0.00000 0.00000
24 3PZ -0.03681 0.00000 0.00000 -0.00128 -0.00430
25 4XX -0.00006 0.00000 0.00000 -0.00001 0.00006
26 4YY -0.00006 0.00000 0.00000 -0.00001 0.00002
27 4ZZ 0.00408 0.00000 0.00000 0.00010 -0.00039
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00149 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00149 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00168
12 4ZZ -0.00053 0.00594
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00323
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00323
16 2 O 1S 0.00001 -0.00157 0.00000 0.00000 0.00000
17 2S -0.00110 0.01454 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01063 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01063
20 2PZ -0.00234 0.01156 0.00000 0.00000 0.00000
21 3S -0.00139 0.01280 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00735 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00735
24 3PZ -0.00430 0.00515 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00011 0.00000 0.00000 0.00000
26 4YY 0.00006 -0.00011 0.00000 0.00000 0.00000
27 4ZZ -0.00039 0.00038 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 0.00117 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117
16 17 18 19 20
16 2 O 1S 2.08004
17 2S -0.04426 0.53501
18 2PX 0.00000 0.00000 0.63745
19 2PY 0.00000 0.00000 0.00000 0.63745
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.71183
21 3S -0.03678 0.41961 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.19044 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19044 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16261
25 4XX -0.00048 -0.00258 0.00000 0.00000 0.00000
26 4YY -0.00048 -0.00258 0.00000 0.00000 0.00000
27 4ZZ -0.00036 -0.00467 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 0.65627
22 3PX 0.00000 0.22621
23 3PY 0.00000 0.00000 0.22621
24 3PZ 0.00000 0.00000 0.00000 0.15243
25 4XX -0.00159 0.00000 0.00000 0.00000 0.00023
26 4YY -0.00159 0.00000 0.00000 0.00000 0.00008
27 4ZZ -0.01738 0.00000 0.00000 0.00000 -0.00008
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 0.00023
27 4ZZ -0.00008 0.00313
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00230
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230
Gross orbital populations:
1
1 1 C 1S 1.99327
2 2S 0.84013
3 2PX 0.36665
4 2PY 0.36665
5 2PZ 0.84590
6 3S 1.01013
7 3PX 0.15023
8 3PY 0.15023
9 3PZ 0.11113
10 4XX -0.02024
11 4YY -0.02024
12 4ZZ 0.00139
13 4XY 0.00000
14 4XZ 0.02238
15 4YZ 0.02238
16 2 O 1S 1.99277
17 2S 0.94016
18 2PX 0.90651
19 2PY 0.90651
20 2PZ 1.05468
21 3S 0.90414
22 3PX 0.54255
23 3PY 0.54255
24 3PZ 0.35697
25 4XX -0.00620
26 4YY -0.00620
27 4ZZ 0.00219
28 4XY 0.00000
29 4XZ 0.01168
30 4YZ 0.01168
Condensed to atoms (all electrons):
1 2
1 C 5.251623 0.588370
2 O 0.588370 7.571638
Mulliken charges:
1
1 C 0.160007
2 O -0.160007
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.160007
2 O -0.160007
Electronic spatial extent (au): <R**2>= 38.8351
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.1194 Tot= 0.1194
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.8265 YY= -9.8265 ZZ= -11.9241
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6992 YY= 0.6992 ZZ= -1.3984
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7028 XYY= 0.0000
XXY= 0.0000 XXZ= 1.0746 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.0746 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.7694 YYYY= -7.7694 ZZZZ= -33.6296 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.5898 XXZZ= -6.3784 YYZZ= -6.3784
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.267902322529D+01 E-N=-3.110883594432D+02 KE= 1.124174498799D+02
Symmetry A1 KE= 1.042793937037D+02
Symmetry A2 KE=-1.238256569432D-50
Symmetry B1 KE= 4.069028088100D+00
Symmetry B2 KE= 4.069028088100D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -19.257540 29.027058
2 O -10.298661 15.882546
3 O -1.168089 2.914723
4 O -0.570061 2.680189
5 O -0.473552 2.034514
6 O -0.473552 2.034514
7 O -0.369632 1.635181
8 V -0.014566 1.823719
9 V -0.014566 1.823719
10 V 0.264258 1.143373
11 V 0.511199 1.936344
12 V 0.511199 1.936344
13 V 0.576103 1.937132
14 V 0.768629 2.475204
15 V 0.809417 3.716355
16 V 0.916855 3.365006
17 V 0.916855 3.365006
18 V 1.379263 2.596440
19 V 1.473016 2.596476
20 V 1.473016 2.596476
21 V 1.554354 2.936761
22 V 1.554354 2.936761
23 V 1.952450 3.085425
24 V 1.952450 3.085425
25 V 2.433795 4.827921
26 V 2.618327 3.910807
27 V 2.618327 3.910807
28 V 2.979133 5.445265
29 V 3.691241 10.386573
30 V 3.905903 9.743655
Total kinetic energy from orbitals= 1.124174498799D+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: CO Optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99980 -10.15601
2 C 1 S Val( 2S) 1.65655 -0.44559
3 C 1 S Ryd( 3S) 0.01992 0.78234
4 C 1 S Ryd( 4S) 0.00006 3.77006
5 C 1 px Val( 2p) 0.46529 -0.08955
6 C 1 px Ryd( 3p) 0.00001 0.50552
7 C 1 py Val( 2p) 0.46529 -0.08955
8 C 1 py Ryd( 3p) 0.00001 0.50552
9 C 1 pz Val( 2p) 0.87554 0.09731
10 C 1 pz Ryd( 3p) 0.01172 0.58017
11 C 1 dxy Ryd( 3d) 0.00000 1.72871
12 C 1 dxz Ryd( 3d) 0.00204 2.34509
13 C 1 dyz Ryd( 3d) 0.00204 2.34509
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72871
15 C 1 dz2 Ryd( 3d) 0.00201 2.52111
16 O 2 S Cor( 1S) 1.99982 -18.98629 17 O 2 S Val( 2S) 1.72886 -1.01740 18 O 2 S Ryd( 3S) 0.00547 1.78130 19 O 2 S Ryd( 4S) 0.00013 3.11387 20 O 2 px Val( 2p) 1.52585 -0.35160 21 O 2 px Ryd( 3p) 0.00003 0.91056 22 O 2 py Val( 2p) 1.52585 -0.35160 23 O 2 py Ryd( 3p) 0.00003 0.91056 24 O 2 pz Val( 2p) 1.68433 -0.42819 25 O 2 pz Ryd( 3p) 0.00117 1.07902 26 O 2 dxy Ryd( 3d) 0.00000 1.69675 27 O 2 dxz Ryd( 3d) 0.00679 1.79260 28 O 2 dyz Ryd( 3d) 0.00679 1.79260 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.69675 30 O 2 dz2 Ryd( 3d) 0.01462 2.45206
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 0.49972 1.99980 3.46268 0.03780 5.50028
O 2 -0.49972 1.99982 6.46488 0.03502 8.49972
=======================================================================
* Total * 0.00000 3.99962 9.92756 0.07281 14.00000
Natural Population -------------------------------------------------------- Core 3.99962 ( 99.9906% of 4) Valence 9.92756 ( 99.2756% of 10) Natural Minimal Basis 13.92719 ( 99.4799% of 14) Natural Rydberg Basis 0.07281 ( 0.5201% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.66)2p( 1.81)3S( 0.02)3p( 0.01)3d( 0.01)
O 2 [core]2S( 1.73)2p( 4.74)3S( 0.01)3d( 0.03)
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 13.99023 0.00977 2 3 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99962 ( 99.991% of 4) Valence Lewis 9.99061 ( 99.906% of 10) ================== ============================ Total Lewis 13.99023 ( 99.930% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00976 ( 0.070% of 14) ================== ============================ Total non-Lewis 0.00977 ( 0.070% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) C 1 - O 2
( 27.99%) 0.5291* C 1 s( 25.36%)p 2.93( 74.37%)d 0.01( 0.27%)
0.0000 0.4743 -0.1692 0.0035 0.0000
0.0000 0.0000 0.0000 0.8582 -0.0848
0.0000 0.0000 0.0000 0.0000 0.0516
( 72.01%) 0.8486* O 2 s( 47.31%)p 1.10( 51.88%)d 0.02( 0.80%)
0.0000 0.6863 -0.0452 -0.0025 0.0000
0.0000 0.0000 0.0000 -0.7200 0.0197
0.0000 0.0000 0.0000 0.0000 0.0897
2. (2.00000) BD ( 2) C 1 - O 2
( 23.37%) 0.4834* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
0.0000 0.0000 0.0000 0.0000 0.9978
0.0042 0.0000 0.0000 0.0000 0.0000
0.0000 0.0660 0.0000 0.0000 0.0000
( 76.63%) 0.8754* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
0.0000 0.0000 0.0000 0.0000 0.9978
0.0044 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0665 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) C 1 - O 2
( 23.37%) 0.4834* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9978 0.0042 0.0000 0.0000
0.0000 0.0000 0.0660 0.0000 0.0000
( 76.63%) 0.8754* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9978 0.0044 0.0000 0.0000
0.0000 0.0000 -0.0665 0.0000 0.0000
4. (1.99980) CR ( 1) C 1 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99982) CR ( 1) O 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. (1.99819) LP ( 1) C 1 s( 76.66%)p 0.30( 23.31%)d 0.00( 0.03%)
-0.0001 0.8752 0.0255 -0.0006 0.0000
0.0000 0.0000 0.0000 -0.4814 -0.0374
0.0000 0.0000 0.0000 0.0000 -0.0159
7. (1.99242) LP ( 1) O 2 s( 52.82%)p 0.89( 47.06%)d 0.00( 0.12%)
-0.0003 0.7261 0.0308 0.0017 0.0000
0.0000 0.0000 0.0000 0.6860 0.0051
0.0000 0.0000 0.0000 0.0000 -0.0346
8. (0.00774) RY*( 1) C 1 s( 34.86%)p 1.87( 65.14%)d 0.00( 0.00%)
0.0000 0.0942 0.5772 0.0812 0.0000
0.0000 0.0000 0.0000 0.1401 0.7948
0.0000 0.0000 0.0000 0.0000 -0.0033
9. (0.00002) RY*( 2) C 1 s( 63.16%)p 0.58( 36.84%)d 0.00( 0.00%)
10. (0.00002) RY*( 3) C 1 s( 0.77%)p 0.38( 0.29%)d99.99( 98.94%)
11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) C 1 s( 99.19%)p 0.00( 0.05%)d 0.01( 0.76%)
13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%)
15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%)
16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
18. (0.00193) RY*( 1) O 2 s( 37.54%)p 0.77( 28.78%)d 0.90( 33.68%)
0.0000 0.0354 0.5673 -0.2288 0.0000
0.0000 0.0000 0.0000 -0.0878 -0.5293
0.0000 0.0000 0.0000 0.0000 -0.5803
19. (0.00004) RY*( 2) O 2 s( 66.61%)p 0.39( 25.83%)d 0.11( 7.57%)
20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) O 2 s( 93.08%)p 0.05( 4.88%)d 0.02( 2.05%)
23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%)
25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%)
26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00001) RY*(10) O 2 s( 2.65%)p15.70( 41.57%)d21.07( 55.79%)
28. (0.00000) BD*( 1) C 1 - O 2
( 72.01%) 0.8486* C 1 s( 25.36%)p 2.93( 74.37%)d 0.01( 0.27%)
( 27.99%) -0.5291* O 2 s( 47.31%)p 1.10( 51.88%)d 0.02( 0.80%)
29. (0.00000) BD*( 2) C 1 - O 2
( 76.63%) 0.8754* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
( 23.37%) -0.4834* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
30. (0.00000) BD*( 3) C 1 - O 2
( 76.63%) 0.8754* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
( 23.37%) -0.4834* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%)
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) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
7. LP ( 1) O 2 -- -- 0.0 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) C 1 - O 2 / 8. RY*( 1) C 1 0.82 1.98 0.036 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.27 11.96 0.110 5. CR ( 1) O 2 / 8. RY*( 1) C 1 4.14 19.71 0.256 6. LP ( 1) C 1 / 18. RY*( 1) O 2 3.22 2.30 0.077 7. LP ( 1) O 2 / 8. RY*( 1) C 1 9.21 1.50 0.105
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO)
1. BD ( 1) C 1 - O 2 2.00000 -1.24934 8(g)
2. BD ( 2) C 1 - O 2 2.00000 -0.47355
3. BD ( 3) C 1 - O 2 2.00000 -0.47355
4. CR ( 1) C 1 1.99980 -10.15620 18(v)
5. CR ( 1) O 2 1.99982 -18.98707 8(v)
6. LP ( 1) C 1 1.99819 -0.48946 18(v)
7. LP ( 1) O 2 1.99242 -0.76932 8(v)
8. RY*( 1) C 1 0.00774 0.72710
9. RY*( 2) C 1 0.00002 0.73061
10. RY*( 3) C 1 0.00002 2.54778
11. RY*( 4) C 1 0.00000 0.50651
12. RY*( 5) C 1 0.00000 3.54493
13. RY*( 6) C 1 0.00000 1.72871
14. RY*( 7) C 1 0.00000 2.33514
15. RY*( 8) C 1 0.00000 2.33514
16. RY*( 9) C 1 0.00000 1.72871
17. RY*( 10) C 1 0.00000 0.50651
18. RY*( 1) O 2 0.00193 1.80659
19. RY*( 2) O 2 0.00004 2.05604
20. RY*( 3) O 2 0.00000 0.91092
21. RY*( 4) O 2 0.00000 0.91092
22. RY*( 5) O 2 0.00000 2.06470
23. RY*( 6) O 2 0.00000 1.69675
24. RY*( 7) O 2 0.00000 1.79438
25. RY*( 8) O 2 0.00000 1.79438
26. RY*( 9) O 2 0.00000 1.69675
27. RY*( 10) O 2 0.00001 2.49359
28. BD*( 1) C 1 - O 2 0.00000 0.82382
29. BD*( 2) C 1 - O 2 0.00000 0.03922
30. BD*( 3) C 1 - O 2 0.00000 0.03922
-------------------------------
Total Lewis 13.99023 ( 99.9302%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00976 ( 0.0697%)
-------------------------------
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 6 0.000000000 0.000000000 -0.045712837
2 8 0.000000000 0.000000000 0.045712837
-------------------------------------------------------------------
Cartesian Forces: Max 0.045712837 RMS 0.026392319
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.045712837 RMS 0.045712837
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 1.57997
ITU= 0
Eigenvalues --- 1.57997
RFO step: Lambda=-1.32148843D-03 EMin= 1.57997385D+00
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02044138 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.11649 0.04571 0.00000 0.02891 0.02891 2.14540
Item Value Threshold Converged?
Maximum Force 0.045713 0.000450 NO
RMS Force 0.045713 0.000300 NO
Maximum Displacement 0.014454 0.001800 NO
RMS Displacement 0.020441 0.001200 NO
Predicted change in Energy=-6.612964D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.647649
2 8 0 0.000000 0.000000 0.487649
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.648742
2 8 0 0.000000 0.000000 0.486556
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 57.1891511 57.1891511
Standard basis: 6-31G(d,p) (6D, 7F)
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.3734319826 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.58D-02 NBF= 16 2 6 6
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\CO\hs4018_co_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI)
Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
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) = -113.309437286 A.U. after 8 cycles
NFock= 8 Conv=0.41D-09 -V/T= 2.0086
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 6 0.000000000 0.000000000 -0.006375100
2 8 0.000000000 0.000000000 0.006375100
-------------------------------------------------------------------
Cartesian Forces: Max 0.006375100 RMS 0.003680666
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006375100 RMS 0.006375100
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= -7.43D-04 DEPred=-6.61D-04 R= 1.12D+00
TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6725D-02
Trust test= 1.12D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.36077
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 1.36077
RFO step: Lambda= 0.00000000D+00 EMin= 1.36076831D+00
Quartic linear search produced a step of 0.17266.
Iteration 1 RMS(Cart)= 0.00352951 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.14540 0.00638 0.00499 0.00000 0.00499 2.15039
Item Value Threshold Converged?
Maximum Force 0.006375 0.000450 NO
RMS Force 0.006375 0.000300 NO
Maximum Displacement 0.002496 0.001800 NO
RMS Displacement 0.003530 0.001200 NO
Predicted change in Energy=-1.486950D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.648970
2 8 0 0.000000 0.000000 0.488970
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.650251
2 8 0 0.000000 0.000000 0.487688
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 56.9239653 56.9239653
Standard basis: 6-31G(d,p) (6D, 7F)
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.3214989608 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\CO\hs4018_co_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI)
Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
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) = -113.309453139 A.U. after 7 cycles
NFock= 7 Conv=0.27D-08 -V/T= 2.0087
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 6 0.000000000 0.000000000 0.000003506
2 8 0.000000000 0.000000000 -0.000003506
-------------------------------------------------------------------
Cartesian Forces: Max 0.000003506 RMS 0.000002024
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000003506 RMS 0.000003506
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -1.59D-05 DEPred=-1.49D-05 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 4.99D-03 DXNew= 5.0454D-01 1.4974D-02
Trust test= 1.07D+00 RLast= 4.99D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
R1
R1 1.27790
ITU= 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 1.27790
RFO step: Lambda= 0.00000000D+00 EMin= 1.27790017D+00
Quartic linear search produced a step of -0.00055.
Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000001 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
Predicted change in Energy=-4.809480D-12
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1379 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.648970
2 8 0 0.000000 0.000000 0.488970
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.650251
2 8 0 0.000000 0.000000 0.487688
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 56.9239653 56.9239653
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742
Alpha occ. eigenvalues -- -0.46742 -0.37145
Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174
Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633
Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042
Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905
Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742
1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000
2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000
6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.12738
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000
10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000
11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000
12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000
17 2S 0.02595 0.00034 0.44557 0.26109 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00130 0.00030 -0.17831 0.48997 0.00000
21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000
25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000
26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000
27 4ZZ -0.00732 -0.00105 0.01132 -0.03606 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.46742 -0.37145 -0.02178 -0.02178 0.26241
1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369
2 2S 0.00000 0.27414 0.00000 0.00000 0.07764
3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000
4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000
5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16171
6 3S 0.00000 0.61931 0.00000 0.00000 -2.06869
7 3PX 0.00000 0.00000 0.60168 0.00000 0.00000
8 3PY 0.12738 0.00000 0.00000 0.60168 0.00000
9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676
10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227
11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227
12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000
15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000
16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928
17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451
18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000
19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000
20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462
21 3S 0.00000 -0.00318 0.00000 0.00000 2.27734
22 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000
23 3PY 0.33951 0.00000 0.00000 -0.43447 0.00000
24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853
25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157
26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157
27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000
30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954
1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189
2 2S 0.00000 0.00000 -1.09144 1.00000 0.34648
3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.65481 0.89302 -0.16373
6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02478
7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.47715 -0.48014 0.12582
10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827
11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827
12 4ZZ 0.00000 0.00000 -0.06294 -0.07341 0.29533
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250
17 2S 0.00000 0.00000 -0.13243 -0.29078 -0.42316
18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.12351 0.22384 -0.77966
21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613
22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.33978 0.75933 1.07144
25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725
26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725
27 4ZZ 0.00000 0.00000 -0.06632 0.16301 -0.33602
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906
1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000
3 2PX 0.11301 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.11301 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000
6 3S 0.00000 0.00000 -3.08709 0.00000 0.00000
7 3PX -0.59889 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.59889 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000
10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646
11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646
12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000
14 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000
17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000
18 2PX -0.92528 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.24812 0.00000 0.00000
21 3S 0.00000 0.00000 5.71717 0.00000 0.00000
22 3PX 1.31437 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 1.31437 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015
26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015
27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000
29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486
2 2S 0.00000 0.00000 0.00000 0.00000 0.07168
3 2PX -0.27686 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13353
6 3S 0.00000 0.00000 0.00000 0.00000 0.14989
7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987
10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058
11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641
13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000
14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517
17 2S 0.00000 0.00000 0.00000 0.00000 -0.75006
18 2PX -0.18012 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900
21 3S 0.00000 0.00000 0.00000 0.00000 0.59042
22 3PX -0.05717 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966
25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887
26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887
27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779
28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000
29 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.59905 2.59905 2.94964 3.67315 3.90055
1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279
2 2S 0.00000 0.00000 -1.69694 -0.13848 3.01643
3 2PX 0.34937 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.34937 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322
6 3S 0.00000 0.00000 -1.41203 -2.07149 0.46830
7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.78284 -1.22546 -0.15063
10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962
11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962
12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.06915 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.06915 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329
17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551
18 2PX -0.06711 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537
21 3S 0.00000 0.00000 3.02344 5.82707 0.32583
22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218
25 4XX 0.00000 0.00000 -0.66262 -1.82489 -0.02984
26 4YY 0.00000 0.00000 -0.66262 -1.82489 -0.02984
27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.07734
2 2S -0.11662 0.43584
3 2PX 0.00000 0.00000 0.19903
4 2PY 0.00000 0.00000 0.00000 0.19903
5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303
6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850
7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000
9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405
10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01759
11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01759
12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000
16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07246
17 2S -0.02015 0.02066 0.00000 0.00000 0.17082
18 2PX 0.00000 0.00000 0.35619 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35619 0.00000
20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713
21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970
22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000
24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054
25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369
26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369
27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000
6 7 8 9 10
6 3S 0.87627
7 3PX 0.00000 0.03245
8 3PY 0.00000 0.00000 0.03245
9 3PZ -0.18049 0.00000 0.00000 0.03970
10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162
11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162
12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000
16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645
17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393
18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000
20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368
21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473
22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000
24 3PZ 0.07451 0.00000 0.00000 -0.03370 0.00929
25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033
26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033
27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00162
12 4ZZ -0.00152 0.00598
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00311
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311
16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000
17 2S -0.01393 0.03375 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451
20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000
21 3S -0.00473 0.02792 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676
24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000
25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000
26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000
27 4ZZ -0.00148 0.00077 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 -0.00266 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266
16 17 18 19 20
16 2 O 1S 2.07991
17 2S -0.18988 0.53784
18 2PX 0.00000 0.00000 0.63747
19 2PY 0.00000 0.00000 0.00000 0.63747
20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452
21 3S -0.22291 0.55568 0.00000 0.00000 0.31053
22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000
24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550
25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474
26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474
27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000
21 22 23 24 25
21 3S 0.66240
22 3PX 0.00000 0.23053
23 3PY 0.00000 0.00000 0.23053
24 3PZ 0.17798 0.00000 0.00000 0.15461
25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022
26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022
27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00022
27 4ZZ -0.00019 0.00304
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00227
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07734
2 2S -0.02555 0.43584
3 2PX 0.00000 0.00000 0.19903
4 2PY 0.00000 0.00000 0.00000 0.19903
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303
6 3S -0.04762 0.40510 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498
10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000
11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000
12 4ZZ -0.00063 -0.01111 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 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413
17 2S -0.00027 0.00438 0.00000 0.00000 0.05531
18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000
20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315
21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118
22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000
24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675
25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082
26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082
27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000
6 7 8 9 10
6 3S 0.87627
7 3PX 0.00000 0.03245
8 3PY 0.00000 0.00000 0.03245
9 3PZ 0.00000 0.00000 0.00000 0.03970
10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162
11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054
12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051
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 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001
17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099
18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000
20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218
21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130
22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000
24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427
25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005
26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002
27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00162
12 4ZZ -0.00051 0.00598
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00311
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311
16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000
17 2S -0.00099 0.01396 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990
20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000
21 3S -0.00130 0.01251 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718
24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000
26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000
27 4ZZ -0.00036 0.00038 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 0.00113 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113
16 17 18 19 20
16 2 O 1S 2.07991
17 2S -0.04437 0.53784
18 2PX 0.00000 0.00000 0.63747
19 2PY 0.00000 0.00000 0.00000 0.63747
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452
21 3S -0.03729 0.42434 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324
25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000
26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000
27 4ZZ -0.00036 -0.00473 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 0.66240
22 3PX 0.00000 0.23053
23 3PY 0.00000 0.00000 0.23053
24 3PZ 0.00000 0.00000 0.00000 0.15461
25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022
26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007
27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006
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 0.00022
27 4ZZ -0.00006 0.00304
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00227
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227
Gross orbital populations:
1
1 1 C 1S 1.99324
2 2S 0.84607
3 2PX 0.36008
4 2PY 0.36008
5 2PZ 0.83709
6 3S 1.00654
7 3PX 0.15428
8 3PY 0.15428
9 3PZ 0.11102
10 4XX -0.02039
11 4YY -0.02039
12 4ZZ 0.00105
13 4XY 0.00000
14 4XZ 0.02132
15 4YZ 0.02132
16 2 O 1S 1.99279
17 2S 0.94232
18 2PX 0.90507
19 2PY 0.90507
20 2PZ 1.04436
21 3S 0.91401
22 3PX 0.54795
23 3PY 0.54795
24 3PZ 0.36246
25 4XX -0.00623
26 4YY -0.00623
27 4ZZ 0.00228
28 4XY 0.00000
29 4XZ 0.01130
30 4YZ 0.01130
Condensed to atoms (all electrons):
1 2
1 C 5.251716 0.573907
2 O 0.573907 7.600470
Mulliken charges:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.174377
2 O -0.174377
Electronic spatial extent (au): <R**2>= 39.4004
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.8673 YY= -9.8673 ZZ= -11.9357
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6895 YY= 0.6895 ZZ= -1.3789
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000
XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.0709 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.232149896080D+01 E-N=-3.103255238397D+02 KE= 1.123290271531D+02
Symmetry A1 KE= 1.042143754785D+02
Symmetry A2 KE= 4.127521898108D-51
Symmetry B1 KE= 4.057325837302D+00
Symmetry B2 KE= 4.057325837302D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -19.258055 29.028256
2 O -10.304334 15.884165
3 O -1.157899 2.883860
4 O -0.570043 2.660390
5 O -0.467425 2.028663
6 O -0.467425 2.028663
7 O -0.371452 1.650516
8 V -0.021777 1.825948
9 V -0.021777 1.825948
10 V 0.262409 1.175360
11 V 0.511736 1.937609
12 V 0.511736 1.937609
13 V 0.575209 1.929631
14 V 0.749225 3.122024
15 V 0.799537 3.048486
16 V 0.916331 3.373115
17 V 0.916331 3.373115
18 V 1.371662 2.587739
19 V 1.479065 2.600448
20 V 1.479065 2.600448
21 V 1.540419 2.905046
22 V 1.540419 2.905046
23 V 1.942530 3.074625
24 V 1.942530 3.074625
25 V 2.395787 4.728356
26 V 2.599045 3.880858
27 V 2.599045 3.880858
28 V 2.949644 5.333582
29 V 3.673148 10.337701
30 V 3.900550 9.742034
Total kinetic energy from orbitals= 1.123290271531D+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: CO Optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99982 -10.16975
2 C 1 S Val( 2S) 1.66517 -0.45230
3 C 1 S Ryd( 3S) 0.01976 0.77214
4 C 1 S Ryd( 4S) 0.00006 3.77601
5 C 1 px Val( 2p) 0.46235 -0.09534
6 C 1 px Ryd( 3p) 0.00002 0.50622
7 C 1 py Val( 2p) 0.46235 -0.09534
8 C 1 py Ryd( 3p) 0.00002 0.50622
9 C 1 pz Val( 2p) 0.86672 0.08578
10 C 1 pz Ryd( 3p) 0.01141 0.57528
11 C 1 dxy Ryd( 3d) 0.00000 1.72087
12 C 1 dxz Ryd( 3d) 0.00201 2.32037
13 C 1 dyz Ryd( 3d) 0.00201 2.32037
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087
15 C 1 dz2 Ryd( 3d) 0.00201 2.49427
16 O 2 S Cor( 1S) 1.99983 -18.99798 17 O 2 S Val( 2S) 1.73886 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43756
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 0.50628 1.99982 3.45660 0.03730 5.49372
O 2 -0.50628 1.99983 6.47322 0.03323 8.50628
=======================================================================
* Total * 0.00000 3.99965 9.92982 0.07053 14.00000
Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01)
O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03)
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 13.99082 0.00918 2 3 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) C 1 - O 2
( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%)
0.0000 0.4683 -0.1695 0.0033 0.0000
0.0000 0.0000 0.0000 0.8613 -0.0861
0.0000 0.0000 0.0000 0.0000 0.0517
( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%)
0.0000 0.6740 -0.0448 -0.0024 0.0000
0.0000 0.0000 0.0000 -0.7319 0.0182
0.0000 0.0000 0.0000 0.0000 0.0880
2. (2.00000) BD ( 2) C 1 - O 2
( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
0.0000 0.0000 0.0000 0.0000 0.9978
0.0072 0.0000 0.0000 0.0000 0.0000
0.0000 0.0658 0.0000 0.0000 0.0000
( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
0.0000 0.0000 0.0000 0.0000 0.9979
0.0043 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0650 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) C 1 - O 2
( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9978 0.0072 0.0000 0.0000
0.0000 0.0000 0.0658 0.0000 0.0000
( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9979 0.0043 0.0000 0.0000
0.0000 0.0000 -0.0650 0.0000 0.0000
4. (1.99982) CR ( 1) C 1 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99983) CR ( 1) O 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. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%)
-0.0001 0.8785 0.0251 -0.0005 0.0000
0.0000 0.0000 0.0000 -0.4754 -0.0357
0.0000 0.0000 0.0000 0.0000 -0.0158
7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%)
-0.0002 0.7377 0.0296 0.0016 0.0000
0.0000 0.0000 0.0000 0.6737 0.0044
0.0000 0.0000 0.0000 0.0000 -0.0327
8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%)
0.0000 0.0929 0.5719 0.0805 0.0000
0.0000 0.0000 0.0000 0.1417 0.7986
0.0000 0.0000 0.0000 0.0000 -0.0017
9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%)
10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%)
11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%)
13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%)
15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%)
16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%)
0.0000 0.0336 0.5611 -0.2452 0.0000
0.0000 0.0000 0.0000 -0.0858 -0.5252
0.0000 0.0000 0.0000 0.0000 -0.5838
19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%)
20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%)
23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%)
25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%)
26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%)
28. (0.00000) BD*( 1) C 1 - O 2
( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%)
( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%)
29. (0.00000) BD*( 2) C 1 - O 2
( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
30. (0.00000) BD*( 3) C 1 - O 2
( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
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) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
7. LP ( 1) O 2 -- -- 0.0 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) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO)
1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g)
2. BD ( 2) C 1 - O 2 2.00000 -0.46742
3. BD ( 3) C 1 - O 2 2.00000 -0.46742
4. CR ( 1) C 1 1.99982 -10.16992 18(v)
5. CR ( 1) O 2 1.99983 -18.99872 8(v)
6. LP ( 1) C 1 1.99838 -0.49151 18(v)
7. LP ( 1) O 2 1.99279 -0.77436 8(v)
8. RY*( 1) C 1 0.00737 0.71293
9. RY*( 2) C 1 0.00002 0.73107
10. RY*( 3) C 1 0.00001 2.52716
11. RY*( 4) C 1 0.00000 0.50786
12. RY*( 5) C 1 0.00000 3.54897
13. RY*( 6) C 1 0.00000 1.72087
14. RY*( 7) C 1 0.00000 2.31070
15. RY*( 8) C 1 0.00000 2.31070
16. RY*( 9) C 1 0.00000 1.72087
17. RY*( 10) C 1 0.00000 0.50786
18. RY*( 1) O 2 0.00173 1.84157
19. RY*( 2) O 2 0.00004 2.00215
20. RY*( 3) O 2 0.00000 0.91074
21. RY*( 4) O 2 0.00000 0.91074
22. RY*( 5) O 2 0.00000 1.95329
23. RY*( 6) O 2 0.00000 1.70072
24. RY*( 7) O 2 0.00000 1.78880
25. RY*( 8) O 2 0.00000 1.78880
26. RY*( 9) O 2 0.00000 1.70072
27. RY*( 10) O 2 0.00001 2.56866
28. BD*( 1) C 1 - O 2 0.00000 0.77957
29. BD*( 2) C 1 - O 2 0.00000 0.02765
30. BD*( 3) C 1 - O 2 0.00000 0.02765
-------------------------------
Total Lewis 13.99082 ( 99.9344%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00918 ( 0.0656%)
-------------------------------
Total unit 1 14.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|6-31G(d,p)|C1O1|HS4018|
15-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=
grid=ultrafine pop=(full,nbo)||CO Optimisation||0,1|C,0.,0.,-0.6489695
405|O,0.,0.,0.4889695405||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.
3094531|RMSD=2.657e-009|RMSF=2.024e-006|Dipole=0.,0.,0.0235563|Quadrup
ole=0.5125952,0.5125952,-1.0251903,0.,0.,0.|PG=C*V [C*(C1O1)]||@
CURIOUSER AND CURIOUSER
-- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 09:20:26 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:\Comp Lab\Spring\Lab 2\New folder\CO\hs4018_co_opt.chk" --------------- CO Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6489695405 O,0,0.,0.,0.4889695405 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1379 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 6 0 0.000000 0.000000 -0.648970
2 8 0 0.000000 0.000000 0.488970
---------------------------------------------------------------------
Stoichiometry CO
Framework group C*V[C*(CO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -0.650251
2 8 0 0.000000 0.000000 0.487688
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 56.9239653 56.9239653
Standard basis: 6-31G(d,p) (6D, 7F)
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
30 basis functions, 56 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 22.3214989608 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\CO\hs4018_co_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
Keep R1 ints in memory in symmetry-blocked form, NReq=994383.
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) = -113.309453139 A.U. after 1 cycles
NFock= 1 Conv=0.17D-09 -V/T= 2.0087
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=970380.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00.
AX will form 6 AO Fock derivatives at one time.
6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00.
6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02.
6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02.
6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04.
6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05.
1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07.
1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08.
InvSVY: IOpt=1 It= 1 EMax= 3.33D-16
Solved reduced A of dimension 38 with 6 vectors.
Isotropic polarizability for W= 0.000000 9.52 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742
Alpha occ. eigenvalues -- -0.46742 -0.37145
Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174
Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633
Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042
Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905
Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742
1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000
2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000
6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.12738
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000
10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000
11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000
12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000
17 2S 0.02595 0.00034 0.44557 0.26109 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00130 0.00030 -0.17831 0.48997 0.00000
21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000
25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000
26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000
27 4ZZ -0.00732 -0.00105 0.01132 -0.03606 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.46742 -0.37145 -0.02178 -0.02178 0.26241
1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369
2 2S 0.00000 0.27414 0.00000 0.00000 0.07764
3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000
4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000
5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16171
6 3S 0.00000 0.61931 0.00000 0.00000 -2.06869
7 3PX 0.00000 0.00000 0.60168 0.00000 0.00000
8 3PY 0.12738 0.00000 0.00000 0.60168 0.00000
9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676
10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227
11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227
12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000
15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000
16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928
17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451
18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000
19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000
20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462
21 3S 0.00000 -0.00318 0.00000 0.00000 2.27734
22 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000
23 3PY 0.33951 0.00000 0.00000 -0.43447 0.00000
24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853
25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157
26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157
27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000
30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954
1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189
2 2S 0.00000 0.00000 -1.09144 1.00000 0.34648
3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.65481 0.89302 -0.16373
6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02478
7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.47715 -0.48014 0.12582
10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827
11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827
12 4ZZ 0.00000 0.00000 -0.06294 -0.07341 0.29533
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250
17 2S 0.00000 0.00000 -0.13243 -0.29078 -0.42316
18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.12351 0.22384 -0.77966
21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613
22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.33978 0.75933 1.07144
25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725
26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725
27 4ZZ 0.00000 0.00000 -0.06632 0.16301 -0.33602
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906
1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000
3 2PX 0.11301 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.11301 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000
6 3S 0.00000 0.00000 -3.08709 0.00000 0.00000
7 3PX -0.59889 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.59889 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000
10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646
11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646
12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000
14 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000
17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000
18 2PX -0.92528 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.24812 0.00000 0.00000
21 3S 0.00000 0.00000 5.71717 0.00000 0.00000
22 3PX 1.31437 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 1.31437 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015
26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015
27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000
29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486
2 2S 0.00000 0.00000 0.00000 0.00000 0.07168
3 2PX -0.27686 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13353
6 3S 0.00000 0.00000 0.00000 0.00000 0.14989
7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987
10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058
11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641
13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000
14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517
17 2S 0.00000 0.00000 0.00000 0.00000 -0.75006
18 2PX -0.18012 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900
21 3S 0.00000 0.00000 0.00000 0.00000 0.59042
22 3PX -0.05717 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966
25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887
26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887
27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779
28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000
29 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.59905 2.59905 2.94964 3.67315 3.90055
1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279
2 2S 0.00000 0.00000 -1.69694 -0.13848 3.01643
3 2PX 0.34937 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.34937 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322
6 3S 0.00000 0.00000 -1.41203 -2.07149 0.46830
7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -0.78284 -1.22546 -0.15063
10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962
11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962
12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.06915 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 1.06915 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329
17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551
18 2PX -0.06711 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537
21 3S 0.00000 0.00000 3.02344 5.82707 0.32583
22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218
25 4XX 0.00000 0.00000 -0.66262 -1.82489 -0.02984
26 4YY 0.00000 0.00000 -0.66262 -1.82489 -0.02984
27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.07734
2 2S -0.11662 0.43584
3 2PX 0.00000 0.00000 0.19903
4 2PY 0.00000 0.00000 0.00000 0.19903
5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303
6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850
7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000
9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405
10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01759
11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01759
12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000
16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07246
17 2S -0.02015 0.02066 0.00000 0.00000 0.17082
18 2PX 0.00000 0.00000 0.35619 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.35619 0.00000
20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713
21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970
22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000
24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054
25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369
26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369
27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000
6 7 8 9 10
6 3S 0.87627
7 3PX 0.00000 0.03245
8 3PY 0.00000 0.00000 0.03245
9 3PZ -0.18049 0.00000 0.00000 0.03970
10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162
11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162
12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000
16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645
17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393
18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000
20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368
21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473
22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000
24 3PZ 0.07451 0.00000 0.00000 -0.03370 0.00929
25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033
26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033
27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00162
12 4ZZ -0.00152 0.00598
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00311
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311
16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000
17 2S -0.01393 0.03375 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451
20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000
21 3S -0.00473 0.02792 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676
24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000
25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000
26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000
27 4ZZ -0.00148 0.00077 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 -0.00266 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266
16 17 18 19 20
16 2 O 1S 2.07991
17 2S -0.18988 0.53784
18 2PX 0.00000 0.00000 0.63747
19 2PY 0.00000 0.00000 0.00000 0.63747
20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452
21 3S -0.22291 0.55568 0.00000 0.00000 0.31053
22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000
24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550
25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474
26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474
27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000
21 22 23 24 25
21 3S 0.66240
22 3PX 0.00000 0.23053
23 3PY 0.00000 0.00000 0.23053
24 3PZ 0.17798 0.00000 0.00000 0.15461
25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022
26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022
27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00022
27 4ZZ -0.00019 0.00304
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00227
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07734
2 2S -0.02555 0.43584
3 2PX 0.00000 0.00000 0.19903
4 2PY 0.00000 0.00000 0.00000 0.19903
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303
6 3S -0.04762 0.40510 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498
10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000
11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000
12 4ZZ -0.00063 -0.01111 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 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413
17 2S -0.00027 0.00438 0.00000 0.00000 0.05531
18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000
20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315
21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118
22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000
24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675
25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082
26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082
27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000
6 7 8 9 10
6 3S 0.87627
7 3PX 0.00000 0.03245
8 3PY 0.00000 0.00000 0.03245
9 3PZ 0.00000 0.00000 0.00000 0.03970
10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162
11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054
12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051
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 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001
17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099
18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000
20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218
21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130
22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000
24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427
25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005
26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002
27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00162
12 4ZZ -0.00051 0.00598
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00311
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311
16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000
17 2S -0.00099 0.01396 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990
20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000
21 3S -0.00130 0.01251 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718
24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000
26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000
27 4ZZ -0.00036 0.00038 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 0.00113 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113
16 17 18 19 20
16 2 O 1S 2.07991
17 2S -0.04437 0.53784
18 2PX 0.00000 0.00000 0.63747
19 2PY 0.00000 0.00000 0.00000 0.63747
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452
21 3S -0.03729 0.42434 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324
25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000
26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000
27 4ZZ -0.00036 -0.00473 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 0.66240
22 3PX 0.00000 0.23053
23 3PY 0.00000 0.00000 0.23053
24 3PZ 0.00000 0.00000 0.00000 0.15461
25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022
26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007
27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006
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 0.00022
27 4ZZ -0.00006 0.00304
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00227
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227
Gross orbital populations:
1
1 1 C 1S 1.99324
2 2S 0.84607
3 2PX 0.36008
4 2PY 0.36008
5 2PZ 0.83709
6 3S 1.00654
7 3PX 0.15428
8 3PY 0.15428
9 3PZ 0.11102
10 4XX -0.02039
11 4YY -0.02039
12 4ZZ 0.00105
13 4XY 0.00000
14 4XZ 0.02132
15 4YZ 0.02132
16 2 O 1S 1.99279
17 2S 0.94232
18 2PX 0.90507
19 2PY 0.90507
20 2PZ 1.04436
21 3S 0.91401
22 3PX 0.54795
23 3PY 0.54795
24 3PZ 0.36246
25 4XX -0.00623
26 4YY -0.00623
27 4ZZ 0.00228
28 4XY 0.00000
29 4XZ 0.01130
30 4YZ 0.01130
Condensed to atoms (all electrons):
1 2
1 C 5.251716 0.573907
2 O 0.573907 7.600470
Mulliken charges:
1
1 C 0.174377
2 O -0.174377
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.174377
2 O -0.174377
APT charges:
1
1 C 0.223145
2 O -0.223145
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.223145
2 O -0.223145
Electronic spatial extent (au): <R**2>= 39.4004
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.8673 YY= -9.8673 ZZ= -11.9357
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6895 YY= 0.6895 ZZ= -1.3789
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000
XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.0709 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.232149896080D+01 E-N=-3.103255239032D+02 KE= 1.123290271827D+02
Symmetry A1 KE= 1.042143754852D+02
Symmetry A2 KE=-6.675125750534D-51
Symmetry B1 KE= 4.057325848739D+00
Symmetry B2 KE= 4.057325848739D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -19.258055 29.028256
2 O -10.304334 15.884165
3 O -1.157899 2.883860
4 O -0.570043 2.660390
5 O -0.467425 2.028663
6 O -0.467425 2.028663
7 O -0.371452 1.650516
8 V -0.021777 1.825948
9 V -0.021777 1.825948
10 V 0.262409 1.175360
11 V 0.511736 1.937609
12 V 0.511736 1.937609
13 V 0.575209 1.929631
14 V 0.749225 3.122024
15 V 0.799537 3.048486
16 V 0.916331 3.373115
17 V 0.916331 3.373115
18 V 1.371662 2.587739
19 V 1.479065 2.600448
20 V 1.479065 2.600448
21 V 1.540419 2.905046
22 V 1.540419 2.905046
23 V 1.942530 3.074625
24 V 1.942530 3.074625
25 V 2.395787 4.728356
26 V 2.599045 3.880858
27 V 2.599045 3.880858
28 V 2.949644 5.333582
29 V 3.673148 10.337701
30 V 3.900550 9.742034
Total kinetic energy from orbitals= 1.123290271827D+02
Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607
Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210
******************************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: CO Optimisation
Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99982 -10.16975
2 C 1 S Val( 2S) 1.66517 -0.45230
3 C 1 S Ryd( 3S) 0.01976 0.77214
4 C 1 S Ryd( 4S) 0.00006 3.77601
5 C 1 px Val( 2p) 0.46235 -0.09534
6 C 1 px Ryd( 3p) 0.00002 0.50622
7 C 1 py Val( 2p) 0.46235 -0.09534
8 C 1 py Ryd( 3p) 0.00002 0.50622
9 C 1 pz Val( 2p) 0.86672 0.08578
10 C 1 pz Ryd( 3p) 0.01141 0.57528
11 C 1 dxy Ryd( 3d) 0.00000 1.72087
12 C 1 dxz Ryd( 3d) 0.00201 2.32037
13 C 1 dyz Ryd( 3d) 0.00201 2.32037
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087
15 C 1 dz2 Ryd( 3d) 0.00201 2.49427
16 O 2 S Cor( 1S) 1.99983 -18.99798 17 O 2 S Val( 2S) 1.73886 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43756
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 0.50628 1.99982 3.45660 0.03730 5.49372
O 2 -0.50628 1.99983 6.47322 0.03323 8.50628
=======================================================================
* Total * 0.00000 3.99965 9.92982 0.07053 14.00000
Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01)
O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03)
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 13.99082 0.00918 2 3 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (2.00000) BD ( 1) C 1 - O 2
( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%)
0.0000 0.4683 -0.1695 0.0033 0.0000
0.0000 0.0000 0.0000 0.8613 -0.0861
0.0000 0.0000 0.0000 0.0000 0.0517
( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%)
0.0000 0.6740 -0.0448 -0.0024 0.0000
0.0000 0.0000 0.0000 -0.7319 0.0182
0.0000 0.0000 0.0000 0.0000 0.0880
2. (2.00000) BD ( 2) C 1 - O 2
( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
0.0000 0.0000 0.0000 0.0000 0.9978
0.0072 0.0000 0.0000 0.0000 0.0000
0.0000 0.0658 0.0000 0.0000 0.0000
( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
0.0000 0.0000 0.0000 0.0000 0.9979
0.0043 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0650 0.0000 0.0000 0.0000
3. (2.00000) BD ( 3) C 1 - O 2
( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9978 0.0072 0.0000 0.0000
0.0000 0.0000 0.0658 0.0000 0.0000
( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9979 0.0043 0.0000 0.0000
0.0000 0.0000 -0.0650 0.0000 0.0000
4. (1.99982) CR ( 1) C 1 s(100.00%)
1.0000 0.0001 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (1.99983) CR ( 1) O 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. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%)
-0.0001 0.8785 0.0251 -0.0005 0.0000
0.0000 0.0000 0.0000 -0.4754 -0.0357
0.0000 0.0000 0.0000 0.0000 -0.0158
7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%)
-0.0002 0.7377 0.0296 0.0016 0.0000
0.0000 0.0000 0.0000 0.6737 0.0044
0.0000 0.0000 0.0000 0.0000 -0.0327
8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%)
0.0000 0.0929 0.5719 0.0805 0.0000
0.0000 0.0000 0.0000 0.1417 0.7986
0.0000 0.0000 0.0000 0.0000 -0.0017
9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%)
10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%)
11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%)
13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%)
15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%)
16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%)
0.0000 0.0336 0.5611 -0.2452 0.0000
0.0000 0.0000 0.0000 -0.0858 -0.5252
0.0000 0.0000 0.0000 0.0000 -0.5838
19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%)
20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%)
23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%)
25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%)
26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%)
28. (0.00000) BD*( 1) C 1 - O 2
( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%)
( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%)
29. (0.00000) BD*( 2) C 1 - O 2
( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
30. (0.00000) BD*( 3) C 1 - O 2
( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%)
( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%)
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) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
7. LP ( 1) O 2 -- -- 0.0 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) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO)
1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g)
2. BD ( 2) C 1 - O 2 2.00000 -0.46742
3. BD ( 3) C 1 - O 2 2.00000 -0.46742
4. CR ( 1) C 1 1.99982 -10.16992 18(v)
5. CR ( 1) O 2 1.99983 -18.99872 8(v)
6. LP ( 1) C 1 1.99838 -0.49151 18(v)
7. LP ( 1) O 2 1.99279 -0.77436 8(v)
8. RY*( 1) C 1 0.00737 0.71293
9. RY*( 2) C 1 0.00002 0.73107
10. RY*( 3) C 1 0.00001 2.52716
11. RY*( 4) C 1 0.00000 0.50786
12. RY*( 5) C 1 0.00000 3.54897
13. RY*( 6) C 1 0.00000 1.72087
14. RY*( 7) C 1 0.00000 2.31070
15. RY*( 8) C 1 0.00000 2.31070
16. RY*( 9) C 1 0.00000 1.72087
17. RY*( 10) C 1 0.00000 0.50786
18. RY*( 1) O 2 0.00173 1.84157
19. RY*( 2) O 2 0.00004 2.00215
20. RY*( 3) O 2 0.00000 0.91074
21. RY*( 4) O 2 0.00000 0.91074
22. RY*( 5) O 2 0.00000 1.95329
23. RY*( 6) O 2 0.00000 1.70072
24. RY*( 7) O 2 0.00000 1.78880
25. RY*( 8) O 2 0.00000 1.78880
26. RY*( 9) O 2 0.00000 1.70072
27. RY*( 10) O 2 0.00001 2.56866
28. BD*( 1) C 1 - O 2 0.00000 0.77957
29. BD*( 2) C 1 - O 2 0.00000 0.02765
30. BD*( 3) C 1 - O 2 0.00000 0.02765
-------------------------------
Total Lewis 13.99082 ( 99.9344%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00918 ( 0.0656%)
-------------------------------
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 --- -0.0002 0.0002 0.0014 1.5640 1.5640 2209.0253
Diagonal vibrational polarizability:
0.0000000 0.0000000 0.3747807
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
SG
Frequencies -- 2209.0253
Red. masses -- 13.4388
Frc consts -- 38.6376
IR Inten -- 67.9588
Atom AN X Y Z
1 6 0.00 0.00 0.80
2 8 0.00 0.00 -0.60
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Molecular mass: 27.99491 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 0.00000 31.70442 31.70442
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 1.
Rotational temperature (Kelvin) 2.73192
Rotational constant (GHZ): 56.923965
Zero-point vibrational energy 13212.9 (Joules/Mol)
3.15796 (Kcal/Mol)
Vibrational temperatures: 3178.29
(Kelvin)
Zero-point correction= 0.005033 (Hartree/Particle)
Thermal correction to Energy= 0.007393
Thermal correction to Enthalpy= 0.008337
Thermal correction to Gibbs Free Energy= -0.014106
Sum of electronic and zero-point Energies= -113.304421
Sum of electronic and thermal Energies= -113.302060
Sum of electronic and thermal Enthalpies= -113.301116
Sum of electronic and thermal Free Energies= -113.323559
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 4.639 4.973 47.236
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 35.923
Rotational 0.592 1.987 11.312
Vibrational 3.158 0.005 0.001
Q Log10(Q) Ln(Q)
Total Bot 0.307789D+07 6.488253 14.939756
Total V=0 0.635406D+09 8.803052 20.269775
Vib (Bot) 0.484409D-02 -2.314788 -5.329996
Vib (V=0) 0.100002D+01 0.000010 0.000023
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.582202D+07 6.765074 15.577158
Rotational 0.109136D+03 2.037967 4.692593
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 0.000003503
2 8 0.000000000 0.000000000 -0.000003503
-------------------------------------------------------------------
Cartesian Forces: Max 0.000003503 RMS 0.000002022
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000003503 RMS 0.000003503
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 1.26613
ITU= 0
Eigenvalues --- 1.26613
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000001 0.001800 YES
RMS Displacement 0.000002 0.001200 YES
Predicted change in Energy=-4.844651D-12
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1379 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|C1O1|HS4018| 15-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CO Optimisation||0,1|C,0.,0.,-0.6489695405|O,0.,0.,0. 4889695405||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=1 .688e-010|RMSF=2.022e-006|ZeroPoint=0.0050325|Thermal=0.0073932|Dipole =0.,0.,0.0235563|DipoleDeriv=-0.0109499,0.,0.,0.,-0.0109499,0.,0.,0.,0 .6913359,0.0109499,0.,0.,0.,0.0109499,0.,0.,0.,-0.6913359|Polar=7.9807 ,0.,7.9807,0.,0.,12.6067482|PG=C*V [C*(C1O1)]|NImag=0||0.00000063,0.,0 .00000063,0.,0.,1.26612572,-0.00000063,0.,0.,0.00000063,0.,-0.00000063 ,0.,0.,0.00000063,0.,0.,-1.26612572,0.,0.,1.26612572||0.,0.,-0.0000035 0,0.,0.,0.00000350|||@
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT.
-- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 09:20:55 2019.