01503585CO2 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= 632.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
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Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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---------------------------------------------------------------
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
01-Mar-2019
******************************************
%chk=H:\1styearlab\01503585CO2_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;
-------
co2 opt
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -4.55108 0.29412 0.
O -5.80948 0.29412 0.
O -3.29268 0.29412 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2584 estimate D2E/DX2 !
! R2 R(1,3) 1.2584 estimate D2E/DX2 !
! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 !
! A2 L(2,1,3,-3,-2) 180.0 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 -4.551084 0.294118 0.000000
2 8 0 -5.809484 0.294118 0.000000
3 8 0 -3.292684 0.294118 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.258400 0.000000
3 O 1.258400 2.516800 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.258400
3 8 0 0.000000 0.000000 -1.258400
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 9.9762622 9.9762622
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
45 basis functions, 84 primitive gaussians, 45 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 53.8260352031 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.90D-03 NBF= 14 2 4 4 1 10 5 5
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5
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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
(SGG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Keep R1 ints in memory in symmetry-blocked form, NReq=1434024.
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) = -188.554509922 A.U. after 10 cycles
NFock= 10 Conv=0.47D-08 -V/T= 2.0123
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(SGG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -19.25383 -19.25382 -10.41523 -1.12048 -1.08065
Alpha occ. eigenvalues -- -0.57807 -0.51282 -0.48450 -0.48450 -0.36678
Alpha occ. eigenvalues -- -0.36678
Alpha virt. eigenvalues -- -0.02598 -0.02598 0.03157 0.37237 0.48321
Alpha virt. eigenvalues -- 0.48321 0.53626 0.62065 0.78864 0.86740
Alpha virt. eigenvalues -- 0.86740 0.93378 1.01873 1.01873 1.33253
Alpha virt. eigenvalues -- 1.34906 1.34906 1.42890 1.42890 1.73357
Alpha virt. eigenvalues -- 1.73357 1.81738 1.95566 1.95566 2.00447
Alpha virt. eigenvalues -- 2.00447 2.42736 2.79502 2.79502 2.80677
Alpha virt. eigenvalues -- 2.95986 3.63312 4.25172 4.35548
Molecular Orbital Coefficients:
1 2 3 4 5
(SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O
Eigenvalues -- -19.25383 -19.25382 -10.41523 -1.12048 -1.08065
1 1 C 1S 0.00000 -0.00005 0.99294 -0.13984 0.00000
2 2S 0.00000 0.00081 0.04704 0.28445 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00024 0.00000 0.00000 0.00000 0.29211
6 3S 0.00000 -0.00372 -0.00260 0.06140 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ -0.00630 0.00000 0.00000 0.00000 -0.04515
10 4XX 0.00000 -0.00010 -0.00976 -0.02546 0.00000
11 4YY 0.00000 -0.00010 -0.00976 -0.02546 0.00000
12 4ZZ 0.00000 -0.00172 -0.00668 0.03394 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 0.70191 0.70209 -0.00013 -0.13570 -0.14902
17 2S 0.01755 0.01829 0.00012 0.30138 0.33119
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00067 -0.00106 0.00036 -0.11232 -0.11278
21 3S 0.01265 0.00815 -0.00160 0.27411 0.32624
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00156 -0.00115 0.00210 -0.04993 -0.03927
25 4XX -0.00598 -0.00556 0.00026 -0.00649 -0.00651
26 4YY -0.00598 -0.00556 0.00026 -0.00649 -0.00651
27 4ZZ -0.00591 -0.00474 -0.00102 0.00967 0.00667
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
31 3 O 1S -0.70191 0.70209 -0.00013 -0.13570 0.14902
32 2S -0.01755 0.01829 0.00012 0.30138 -0.33119
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ -0.00067 0.00106 -0.00036 0.11232 -0.11278
36 3S -0.01265 0.00815 -0.00160 0.27411 -0.32624
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ -0.00156 0.00115 -0.00210 0.04993 -0.03927
40 4XX 0.00598 -0.00556 0.00026 -0.00649 0.00651
41 4YY 0.00598 -0.00556 0.00026 -0.00649 0.00651
42 4ZZ 0.00591 -0.00474 -0.00102 0.00967 -0.00667
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
Eigenvalues -- -0.57807 -0.51282 -0.48450 -0.48450 -0.36678
1 1 C 1S -0.14328 0.00000 0.00000 0.00000 0.00000
2 2S 0.34891 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.39066 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.39066 0.00000
5 2PZ 0.00000 -0.36704 0.00000 0.00000 0.00000
6 3S 0.25124 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.17749 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.17749 0.00000
9 3PZ 0.00000 -0.01108 0.00000 0.00000 0.00000
10 4XX -0.01297 0.00000 0.00000 0.00000 0.00000
11 4YY -0.01297 0.00000 0.00000 0.00000 0.00000
12 4ZZ -0.01420 0.00000 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 0.05166
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.09518 -0.06837 0.00000 0.00000 0.00000
17 2S -0.21404 0.14916 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.35506 0.00000 0.47240
19 2PY 0.00000 0.00000 0.00000 0.35506 0.00000
20 2PZ -0.30667 0.39029 0.00000 0.00000 0.00000
21 3S -0.34338 0.26595 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.20339 0.00000 0.32989
23 3PY 0.00000 0.00000 0.00000 0.20339 0.00000
24 3PZ -0.15394 0.19328 0.00000 0.00000 0.00000
25 4XX -0.00081 0.00109 0.00000 0.00000 0.00000
26 4YY -0.00081 0.00109 0.00000 0.00000 0.00000
27 4ZZ 0.02845 -0.02289 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02651 0.00000 -0.02148
30 4YZ 0.00000 0.00000 0.00000 -0.02651 0.00000
31 3 O 1S 0.09518 0.06837 0.00000 0.00000 0.00000
32 2S -0.21404 -0.14916 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.35506 0.00000 -0.47240
34 2PY 0.00000 0.00000 0.00000 0.35506 0.00000
35 2PZ 0.30667 0.39029 0.00000 0.00000 0.00000
36 3S -0.34338 -0.26595 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.20339 0.00000 -0.32989
38 3PY 0.00000 0.00000 0.00000 0.20339 0.00000
39 3PZ 0.15394 0.19328 0.00000 0.00000 0.00000
40 4XX -0.00081 -0.00109 0.00000 0.00000 0.00000
41 4YY -0.00081 -0.00109 0.00000 0.00000 0.00000
42 4ZZ 0.02845 0.02289 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.02651 0.00000 -0.02148
45 4YZ 0.00000 0.00000 0.00000 0.02651 0.00000
11 12 13 14 15
(PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.36678 -0.02598 -0.02598 0.03157 0.37237
1 1 C 1S 0.00000 0.00000 0.00000 -0.13024 0.00000
2 2S 0.00000 0.00000 0.00000 0.15023 0.00000
3 2PX 0.00000 0.60273 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.60273 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09104
6 3S 0.00000 0.00000 0.00000 1.71661 0.00000
7 3PX 0.00000 0.51623 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.51623 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 3.91708
10 4XX 0.00000 0.00000 0.00000 0.02176 0.00000
11 4YY 0.00000 0.00000 0.00000 0.02176 0.00000
12 4ZZ 0.00000 0.00000 0.00000 -0.06965 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 0.05166 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 0.00000 0.06602 0.10314
17 2S 0.00000 0.00000 0.00000 -0.17012 -0.07286
18 2PX 0.00000 -0.36538 0.00000 0.00000 0.00000
19 2PY 0.47240 0.00000 -0.36538 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.35774 -0.05153
21 3S 0.00000 0.00000 0.00000 -0.60121 -2.66097
22 3PX 0.00000 -0.34316 0.00000 0.00000 0.00000
23 3PY 0.32989 0.00000 -0.34316 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.48755 0.97092
25 4XX 0.00000 0.00000 0.00000 0.00908 0.07171
26 4YY 0.00000 0.00000 0.00000 0.00908 0.07171
27 4ZZ 0.00000 0.00000 0.00000 -0.01579 -0.00814
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.01262 0.00000 0.00000 0.00000
30 4YZ -0.02148 0.00000 -0.01262 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 0.00000 0.06602 -0.10314
32 2S 0.00000 0.00000 0.00000 -0.17012 0.07286
33 2PX 0.00000 -0.36538 0.00000 0.00000 0.00000
34 2PY -0.47240 0.00000 -0.36538 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 -0.35774 -0.05153
36 3S 0.00000 0.00000 0.00000 -0.60121 2.66097
37 3PX 0.00000 -0.34316 0.00000 0.00000 0.00000
38 3PY -0.32989 0.00000 -0.34316 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 -0.48755 0.97092
40 4XX 0.00000 0.00000 0.00000 0.00908 -0.07171
41 4YY 0.00000 0.00000 0.00000 0.00908 -0.07171
42 4ZZ 0.00000 0.00000 0.00000 -0.01579 0.00814
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.01262 0.00000 0.00000 0.00000
45 4YZ -0.02148 0.00000 0.01262 0.00000 0.00000
16 17 18 19 20
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.48321 0.48321 0.53626 0.62065 0.78864
1 1 C 1S 0.00000 0.00000 0.08611 0.00000 0.04190
2 2S 0.00000 0.00000 -1.34576 0.00000 0.74653
3 2PX -0.94907 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.94907 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 1.16682 0.00000
6 3S 0.00000 0.00000 2.06869 0.00000 -0.04145
7 3PX 1.29323 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.29323 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.36069 0.00000
10 4XX 0.00000 0.00000 -0.11429 0.00000 -0.02146
11 4YY 0.00000 0.00000 -0.11429 0.00000 -0.02146
12 4ZZ 0.00000 0.00000 0.17241 0.00000 0.35669
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 0.00000 -0.00333 0.04834 0.01057
17 2S 0.00000 0.00000 -0.04594 -0.24255 -0.41070
18 2PX -0.13001 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.13001 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.30057 0.24876 -0.40504
21 3S 0.00000 0.00000 -0.37318 0.01543 0.46906
22 3PX -0.13331 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.13331 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.32009 0.47864 0.90972
25 4XX 0.00000 0.00000 0.02093 -0.07543 -0.14150
26 4YY 0.00000 0.00000 0.02093 -0.07543 -0.14150
27 4ZZ 0.00000 0.00000 -0.18752 0.07986 -0.20789
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.05281 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.05281 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 -0.00333 -0.04834 0.01057
32 2S 0.00000 0.00000 -0.04594 0.24255 -0.41070
33 2PX -0.13001 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 -0.13001 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.30057 0.24876 0.40504
36 3S 0.00000 0.00000 -0.37318 -0.01543 0.46906
37 3PX -0.13331 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 -0.13331 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -0.32009 0.47864 -0.90972
40 4XX 0.00000 0.00000 0.02093 0.07543 -0.14150
41 4YY 0.00000 0.00000 0.02093 0.07543 -0.14150
42 4ZZ 0.00000 0.00000 -0.18752 -0.07986 -0.20789
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ -0.05281 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 -0.05281 0.00000 0.00000 0.00000
21 22 23 24 25
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.86740 0.86740 0.93378 1.01873 1.01873
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.17113 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.17113
5 2PZ 0.00000 0.00000 -0.06537 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 -0.91195 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 -0.91195
9 3PZ 0.00000 0.00000 -0.75301 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.06144 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.06144 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.02607 0.00000 0.00000
17 2S 0.00000 0.00000 -0.12666 0.00000 0.00000
18 2PX -0.66527 0.00000 0.00000 -0.64059 0.00000
19 2PY 0.00000 -0.66527 0.00000 0.00000 -0.64059
20 2PZ 0.00000 0.00000 -0.68777 0.00000 0.00000
21 3S 0.00000 0.00000 0.79827 0.00000 0.00000
22 3PX 0.78376 0.00000 0.00000 1.04603 0.00000
23 3PY 0.00000 0.78376 0.00000 0.00000 1.04603
24 3PZ 0.00000 0.00000 0.65221 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.09470 0.00000 0.00000
26 4YY 0.00000 0.00000 -0.09470 0.00000 0.00000
27 4ZZ 0.00000 0.00000 -0.08070 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00270 0.00000 0.00000 0.07750 0.00000
30 4YZ 0.00000 0.00270 0.00000 0.00000 0.07750
31 3 O 1S 0.00000 0.00000 0.02607 0.00000 0.00000
32 2S 0.00000 0.00000 0.12666 0.00000 0.00000
33 2PX 0.66527 0.00000 0.00000 -0.64059 0.00000
34 2PY 0.00000 0.66527 0.00000 0.00000 -0.64059
35 2PZ 0.00000 0.00000 -0.68777 0.00000 0.00000
36 3S 0.00000 0.00000 -0.79827 0.00000 0.00000
37 3PX -0.78376 0.00000 0.00000 1.04603 0.00000
38 3PY 0.00000 -0.78376 0.00000 0.00000 1.04603
39 3PZ 0.00000 0.00000 0.65221 0.00000 0.00000
40 4XX 0.00000 0.00000 0.09470 0.00000 0.00000
41 4YY 0.00000 0.00000 0.09470 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.08070 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00270 0.00000 0.00000 -0.07750 0.00000
45 4YZ 0.00000 0.00270 0.00000 0.00000 -0.07750
26 27 28 29 30
(SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.33253 1.34906 1.34906 1.42890 1.42890
1 1 C 1S 0.03544 0.00000 0.00000 0.00000 0.00000
2 2S 0.08345 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 3.27230 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX -0.13469 0.00000 0.00000 0.00000 0.66405
11 4YY -0.13469 0.00000 0.00000 0.00000 -0.66405
12 4ZZ 0.33815 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.76678 0.00000
14 4XZ 0.00000 0.57839 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.57839 0.00000 0.00000
16 2 O 1S 0.06424 0.00000 0.00000 0.00000 0.00000
17 2S 1.11700 0.00000 0.00000 0.00000 0.00000
18 2PX 0.00000 -0.09330 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 -0.09330 0.00000 0.00000
20 2PZ -0.16062 0.00000 0.00000 0.00000 0.00000
21 3S -3.13219 0.00000 0.00000 0.00000 0.00000
22 3PX 0.00000 -0.10913 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 -0.10913 0.00000 0.00000
24 3PZ 1.30679 0.00000 0.00000 0.00000 0.00000
25 4XX 0.21080 0.00000 0.00000 0.00000 0.32996
26 4YY 0.21080 0.00000 0.00000 0.00000 -0.32996
27 4ZZ 0.38358 0.00000 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.38100 0.00000
29 4XZ 0.00000 -0.41485 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.41485 0.00000 0.00000
31 3 O 1S 0.06424 0.00000 0.00000 0.00000 0.00000
32 2S 1.11700 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.09330 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.09330 0.00000 0.00000
35 2PZ 0.16062 0.00000 0.00000 0.00000 0.00000
36 3S -3.13219 0.00000 0.00000 0.00000 0.00000
37 3PX 0.00000 0.10913 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.10913 0.00000 0.00000
39 3PZ -1.30679 0.00000 0.00000 0.00000 0.00000
40 4XX 0.21080 0.00000 0.00000 0.00000 0.32996
41 4YY 0.21080 0.00000 0.00000 0.00000 -0.32996
42 4ZZ 0.38358 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.38100 0.00000
44 4XZ 0.00000 -0.41485 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.41485 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.73357 1.73357 1.81738 1.95566 1.95566
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.09384 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -5.06614 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.57067
11 4YY 0.00000 0.00000 0.00000 0.00000 -0.57067
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.65895 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 0.00000 -0.07697 0.00000 0.00000
17 2S 0.00000 0.00000 -1.53506 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.13350 0.00000 0.00000
21 3S 0.00000 0.00000 5.58423 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.47383 0.00000 0.00000
25 4XX 0.61241 0.00000 -0.14083 0.00000 -0.52383
26 4YY -0.61241 0.00000 -0.14083 0.00000 0.52383
27 4ZZ 0.00000 0.00000 -0.55904 0.00000 0.00000
28 4XY 0.00000 0.70715 0.00000 -0.60487 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
31 3 O 1S 0.00000 0.00000 0.07697 0.00000 0.00000
32 2S 0.00000 0.00000 1.53506 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.13350 0.00000 0.00000
36 3S 0.00000 0.00000 -5.58423 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -1.47383 0.00000 0.00000
40 4XX -0.61241 0.00000 0.14083 0.00000 -0.52383
41 4YY 0.61241 0.00000 0.14083 0.00000 0.52383
42 4ZZ 0.00000 0.00000 0.55904 0.00000 0.00000
43 4XY 0.00000 -0.70715 0.00000 -0.60487 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 2.00447 2.00447 2.42736 2.79502 2.79502
1 1 C 1S 0.00000 0.00000 -0.14589 0.00000 0.00000
2 2S 0.00000 0.00000 -0.42619 0.00000 0.00000
3 2PX 0.35066 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.35066 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 -0.50919 0.00000 0.00000
7 3PX 0.37966 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.37966 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.61253 0.00000 0.00000
11 4YY 0.00000 0.00000 -0.61253 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.31054 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 1.15043
15 4YZ 0.00000 0.00000 0.00000 1.15043 0.00000
16 2 O 1S 0.00000 0.00000 0.00776 0.00000 0.00000
17 2S 0.00000 0.00000 -0.70202 0.00000 0.00000
18 2PX 0.14063 0.00000 0.00000 0.00000 -0.05346
19 2PY 0.00000 0.14063 0.00000 -0.05346 0.00000
20 2PZ 0.00000 0.00000 0.37906 0.00000 0.00000
21 3S 0.00000 0.00000 1.05461 0.00000 0.00000
22 3PX -0.36217 0.00000 0.00000 0.00000 -0.27025
23 3PY 0.00000 -0.36217 0.00000 -0.27025 0.00000
24 3PZ 0.00000 0.00000 -0.79734 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.27225 0.00000 0.00000
26 4YY 0.00000 0.00000 -0.27225 0.00000 0.00000
27 4ZZ 0.00000 0.00000 0.47538 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.76234 0.00000 0.00000 0.00000 0.74727
30 4YZ 0.00000 0.76234 0.00000 0.74727 0.00000
31 3 O 1S 0.00000 0.00000 0.00776 0.00000 0.00000
32 2S 0.00000 0.00000 -0.70202 0.00000 0.00000
33 2PX 0.14063 0.00000 0.00000 0.00000 0.05346
34 2PY 0.00000 0.14063 0.00000 0.05346 0.00000
35 2PZ 0.00000 0.00000 -0.37906 0.00000 0.00000
36 3S 0.00000 0.00000 1.05461 0.00000 0.00000
37 3PX -0.36217 0.00000 0.00000 0.00000 0.27025
38 3PY 0.00000 -0.36217 0.00000 0.27025 0.00000
39 3PZ 0.00000 0.00000 0.79734 0.00000 0.00000
40 4XX 0.00000 0.00000 -0.27225 0.00000 0.00000
41 4YY 0.00000 0.00000 -0.27225 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.47538 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ -0.76234 0.00000 0.00000 0.00000 0.74727
45 4YZ 0.00000 -0.76234 0.00000 0.74727 0.00000
41 42 43 44 45
(SGU)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.80677 2.95986 3.63312 4.25172 4.35548
1 1 C 1S 0.00000 -0.09602 -0.02482 0.46531 0.00000
2 2S 0.00000 2.13695 -0.50564 -2.47475 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -1.55262 0.00000 0.00000 0.00000 -0.27037
6 3S 0.00000 1.76755 -2.34199 0.48261 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ -2.10188 0.00000 0.00000 0.00000 -5.42605
10 4XX 0.00000 -1.01166 0.10100 1.42160 0.00000
11 4YY 0.00000 -1.01166 0.10100 1.42160 0.00000
12 4ZZ 0.00000 1.06108 0.21881 3.03748 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 -0.02758 0.00090 -0.36258 0.03648 -0.47750
17 2S -0.83057 0.29679 -0.14078 0.01418 -0.86319
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.01088 0.37775 0.21111 0.43566 0.20102
21 3S 2.83236 -1.31612 3.67315 -0.95261 7.96838
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -1.34420 1.01415 -0.93940 0.84075 -1.82347
25 4XX -0.43703 0.29079 -1.30430 0.24049 -1.59746
26 4YY -0.43703 0.29079 -1.30430 0.24049 -1.59746
27 4ZZ 0.89638 -1.11934 -0.95130 -0.70510 -1.33423
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
31 3 O 1S 0.02758 0.00090 -0.36258 0.03648 0.47750
32 2S 0.83057 0.29679 -0.14078 0.01418 0.86319
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ -0.01088 -0.37775 -0.21111 -0.43566 0.20102
36 3S -2.83236 -1.31612 3.67315 -0.95261 -7.96838
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ -1.34420 -1.01415 0.93940 -0.84075 -1.82347
40 4XX 0.43703 0.29079 -1.30430 0.24049 1.59746
41 4YY 0.43703 0.29079 -1.30430 0.24049 1.59746
42 4ZZ -0.89638 -1.11934 -0.95130 -0.70510 1.33423
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05204
2 2S -0.08613 0.40974
3 2PX 0.00000 0.00000 0.30523
4 2PY 0.00000 0.00000 0.00000 0.30523
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44009
6 3S -0.09432 0.21000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.13868 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.13868 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01824
10 4XX -0.00855 -0.02445 0.00000 0.00000 0.00000
11 4YY -0.00855 -0.02445 0.00000 0.00000 0.00000
12 4ZZ -0.01868 0.00877 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 0.01035 -0.00967 0.00000 0.00000 -0.03654
17 2S -0.02272 0.02213 0.00000 0.00000 0.08401
18 2PX 0.00000 0.00000 0.27741 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.27741 0.00000
20 2PZ 0.12001 -0.27787 0.00000 0.00000 -0.35239
21 3S 0.01855 -0.08382 0.00000 0.00000 -0.00463
22 3PX 0.00000 0.00000 0.15892 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.15892 0.00000
24 3PZ 0.06225 -0.13564 0.00000 0.00000 -0.16483
25 4XX 0.00257 -0.00424 0.00000 0.00000 -0.00461
26 4YY 0.00257 -0.00424 0.00000 0.00000 -0.00461
27 4ZZ -0.01288 0.02525 0.00000 0.00000 0.02069
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02071 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02071 0.00000
31 3 O 1S 0.01035 -0.00967 0.00000 0.00000 0.03654
32 2S -0.02272 0.02213 0.00000 0.00000 -0.08401
33 2PX 0.00000 0.00000 0.27741 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.27741 0.00000
35 2PZ -0.12001 0.27787 0.00000 0.00000 -0.35239
36 3S 0.01855 -0.08382 0.00000 0.00000 0.00463
37 3PX 0.00000 0.00000 0.15892 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.15892 0.00000
39 3PZ -0.06225 0.13564 0.00000 0.00000 -0.16483
40 4XX 0.00257 -0.00424 0.00000 0.00000 0.00461
41 4YY 0.00257 -0.00424 0.00000 0.00000 0.00461
42 4ZZ -0.01288 0.02525 0.00000 0.00000 -0.02069
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.02071 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.02071 0.00000
6 7 8 9 10
6 3S 0.13382
7 3PX 0.00000 0.06301
8 3PY 0.00000 0.00000 0.06301
9 3PZ 0.00000 0.00000 0.00000 0.00440
10 4XX -0.00959 0.00000 0.00000 0.00000 0.00182
11 4YY -0.00959 0.00000 0.00000 0.00000 0.00182
12 4ZZ -0.00292 0.00000 0.00000 0.00000 -0.00123
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 0.02594 0.00000 0.00000 0.00613 0.00430
17 2S -0.07068 0.00000 0.00000 -0.03343 -0.00980
18 2PX 0.00000 0.12604 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.12604 0.00000 0.00000
20 2PZ -0.16788 0.00000 0.00000 0.00154 0.01367
21 3S -0.13894 0.00000 0.00000 -0.03551 -0.00502
22 3PX 0.00000 0.07220 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.07220 0.00000 0.00000
24 3PZ -0.08349 0.00000 0.00000 -0.00072 0.00649
25 4XX -0.00117 0.00000 0.00000 0.00064 0.00035
26 4YY -0.00117 0.00000 0.00000 0.00064 0.00035
27 4ZZ 0.01552 0.00000 0.00000 -0.00002 -0.00121
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00941 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00941 0.00000 0.00000
31 3 O 1S 0.02594 0.00000 0.00000 -0.00613 0.00430
32 2S -0.07068 0.00000 0.00000 0.03343 -0.00980
33 2PX 0.00000 0.12604 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.12604 0.00000 0.00000
35 2PZ 0.16788 0.00000 0.00000 0.00154 -0.01367
36 3S -0.13894 0.00000 0.00000 0.03551 -0.00502
37 3PX 0.00000 0.07220 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.07220 0.00000 0.00000
39 3PZ 0.08349 0.00000 0.00000 -0.00072 -0.00649
40 4XX -0.00117 0.00000 0.00000 -0.00064 0.00035
41 4YY -0.00117 0.00000 0.00000 -0.00064 0.00035
42 4ZZ 0.01552 0.00000 0.00000 0.00002 -0.00121
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00941 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00941 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00182
12 4ZZ -0.00123 0.00280
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00534
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00534
16 2 O 1S 0.00430 -0.01433 0.00000 0.00000 0.00000
17 2S -0.00980 0.02647 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.04881 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.04881
20 2PZ 0.01367 0.00109 0.00000 0.00000 0.00000
21 3S -0.00502 0.02835 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.03409 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.03409
24 3PZ 0.00649 0.00096 0.00000 0.00000 0.00000
25 4XX 0.00035 -0.00040 0.00000 0.00000 0.00000
26 4YY 0.00035 -0.00040 0.00000 0.00000 0.00000
27 4ZZ -0.00121 -0.00012 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 -0.00222 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00222
31 3 O 1S 0.00430 -0.01433 0.00000 0.00000 0.00000
32 2S -0.00980 0.02647 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.04881 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 -0.04881
35 2PZ -0.01367 -0.00109 0.00000 0.00000 0.00000
36 3S -0.00502 0.02835 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.03409 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03409
39 3PZ -0.00649 -0.00096 0.00000 0.00000 0.00000
40 4XX 0.00035 -0.00040 0.00000 0.00000 0.00000
41 4YY 0.00035 -0.00040 0.00000 0.00000 0.00000
42 4ZZ -0.00121 -0.00012 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00222 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00222
16 17 18 19 20
16 2 O 1S 2.07992
17 2S -0.19134 0.53844
18 2PX 0.00000 0.00000 0.69846
19 2PY 0.00000 0.00000 0.00000 0.69846
20 2PZ -0.05007 0.10524 0.00000 0.00000 0.54342
21 3S -0.24416 0.60838 0.00000 0.00000 0.28301
22 3PX 0.00000 0.00000 0.45612 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.45612 0.00000
24 3PZ -0.03428 0.06735 0.00000 0.00000 0.26538
25 4XX -0.01280 -0.00796 0.00000 0.00000 0.00430
26 4YY -0.01280 -0.00796 0.00000 0.00000 0.00430
27 4ZZ -0.01102 -0.00914 0.00000 0.00000 -0.03897
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.03912 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.03912 0.00000
31 3 O 1S 0.00170 -0.00239 0.00000 0.00000 -0.00869
32 2S -0.00239 0.00946 0.00000 0.00000 0.02184
33 2PX 0.00000 0.00000 -0.19420 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.19420 0.00000
35 2PZ 0.00869 -0.02184 0.00000 0.00000 0.11677
36 3S -0.01246 0.01664 0.00000 0.00000 0.01502
37 3PX 0.00000 0.00000 -0.16725 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.16725 0.00000
39 3PZ 0.00046 -0.00417 0.00000 0.00000 0.05410
40 4XX 0.00041 0.00043 0.00000 0.00000 -0.00036
41 4YY 0.00041 0.00043 0.00000 0.00000 -0.00036
42 4ZZ 0.00328 -0.00391 0.00000 0.00000 -0.00025
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 -0.00147 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 -0.00147 0.00000
21 22 23 24 25
21 3S 0.74087
22 3PX 0.00000 0.30040
23 3PY 0.00000 0.00000 0.30040
24 3PZ 0.15546 0.00000 0.00000 0.13020
25 4XX -0.00691 0.00000 0.00000 0.00186 0.00031
26 4YY -0.00691 0.00000 0.00000 0.00186 0.00031
27 4ZZ -0.02228 0.00000 0.00000 -0.01907 -0.00019
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02495 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02495 0.00000 0.00000
31 3 O 1S -0.01246 0.00000 0.00000 -0.00046 0.00041
32 2S 0.01664 0.00000 0.00000 0.00417 0.00043
33 2PX 0.00000 -0.16725 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.16725 0.00000 0.00000
35 2PZ -0.01502 0.00000 0.00000 0.05410 0.00036
36 3S 0.03159 0.00000 0.00000 0.00118 0.00073
37 3PX 0.00000 -0.13492 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.13492 0.00000 0.00000
39 3PZ -0.00118 0.00000 0.00000 0.02541 0.00004
40 4XX 0.00073 0.00000 0.00000 -0.00004 -0.00001
41 4YY 0.00073 0.00000 0.00000 -0.00004 -0.00001
42 4ZZ -0.00634 0.00000 0.00000 -0.00037 -0.00005
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00339 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00339 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00031
27 4ZZ -0.00019 0.00306
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00233
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233
31 3 O 1S 0.00041 0.00328 0.00000 0.00000 0.00000
32 2S 0.00043 -0.00391 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00147 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00147
35 2PZ 0.00036 0.00025 0.00000 0.00000 0.00000
36 3S 0.00073 -0.00634 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00339 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00339
39 3PZ 0.00004 0.00037 0.00000 0.00000 0.00000
40 4XX -0.00001 -0.00005 0.00000 0.00000 0.00000
41 4YY -0.00001 -0.00005 0.00000 0.00000 0.00000
42 4ZZ -0.00005 0.00065 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00048
31 32 33 34 35
31 3 O 1S 2.07992
32 2S -0.19134 0.53844
33 2PX 0.00000 0.00000 0.69846
34 2PY 0.00000 0.00000 0.00000 0.69846
35 2PZ 0.05007 -0.10524 0.00000 0.00000 0.54342
36 3S -0.24416 0.60838 0.00000 0.00000 -0.28301
37 3PX 0.00000 0.00000 0.45612 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.45612 0.00000
39 3PZ 0.03428 -0.06735 0.00000 0.00000 0.26538
40 4XX -0.01280 -0.00796 0.00000 0.00000 -0.00430
41 4YY -0.01280 -0.00796 0.00000 0.00000 -0.00430
42 4ZZ -0.01102 -0.00914 0.00000 0.00000 0.03897
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.03912 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.03912 0.00000
36 37 38 39 40
36 3S 0.74087
37 3PX 0.00000 0.30040
38 3PY 0.00000 0.00000 0.30040
39 3PZ -0.15546 0.00000 0.00000 0.13020
40 4XX -0.00691 0.00000 0.00000 -0.00186 0.00031
41 4YY -0.00691 0.00000 0.00000 -0.00186 0.00031
42 4ZZ -0.02228 0.00000 0.00000 0.01907 -0.00019
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.02495 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.02495 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00031
42 4ZZ -0.00019 0.00306
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00233
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05204
2 2S -0.01887 0.40974
3 2PX 0.00000 0.00000 0.30523
4 2PY 0.00000 0.00000 0.00000 0.30523
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44009
6 3S -0.01738 0.17058 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.07901 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.07901 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01039
10 4XX -0.00068 -0.01737 0.00000 0.00000 0.00000
11 4YY -0.00068 -0.01737 0.00000 0.00000 0.00000
12 4ZZ -0.00148 0.00623 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 -0.00017 0.00000 0.00000 -0.00135
17 2S -0.00013 0.00332 0.00000 0.00000 0.02050
18 2PX 0.00000 0.00000 0.02129 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.02129 0.00000
20 2PZ -0.00174 0.05100 0.00000 0.00000 0.09102
21 3S 0.00111 -0.02915 0.00000 0.00000 -0.00150
22 3PX 0.00000 0.00000 0.04159 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04159 0.00000
24 3PZ -0.00872 0.07577 0.00000 0.00000 0.04818
25 4XX 0.00000 -0.00051 0.00000 0.00000 -0.00080
26 4YY 0.00000 -0.00051 0.00000 0.00000 -0.00080
27 4ZZ -0.00103 0.00979 0.00000 0.00000 0.00923
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00474 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00474 0.00000
31 3 O 1S 0.00000 -0.00017 0.00000 0.00000 -0.00135
32 2S -0.00013 0.00332 0.00000 0.00000 0.02050
33 2PX 0.00000 0.00000 0.02129 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.02129 0.00000
35 2PZ -0.00174 0.05100 0.00000 0.00000 0.09102
36 3S 0.00111 -0.02915 0.00000 0.00000 -0.00150
37 3PX 0.00000 0.00000 0.04159 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.04159 0.00000
39 3PZ -0.00872 0.07577 0.00000 0.00000 0.04818
40 4XX 0.00000 -0.00051 0.00000 0.00000 -0.00080
41 4YY 0.00000 -0.00051 0.00000 0.00000 -0.00080
42 4ZZ -0.00103 0.00979 0.00000 0.00000 0.00923
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00474 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00474 0.00000
6 7 8 9 10
6 3S 0.13382
7 3PX 0.00000 0.06301
8 3PY 0.00000 0.00000 0.06301
9 3PZ 0.00000 0.00000 0.00000 0.00440
10 4XX -0.00604 0.00000 0.00000 0.00000 0.00182
11 4YY -0.00604 0.00000 0.00000 0.00000 0.00061
12 4ZZ -0.00184 0.00000 0.00000 0.00000 -0.00041
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 0.00122 0.00000 0.00000 0.00055 0.00000
17 2S -0.01923 0.00000 0.00000 -0.01510 -0.00044
18 2PX 0.00000 0.01851 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.01851 0.00000 0.00000
20 2PZ 0.02409 0.00000 0.00000 -0.00015 -0.00087
21 3S -0.07412 0.00000 0.00000 -0.02278 -0.00112
22 3PX 0.00000 0.03748 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.03748 0.00000 0.00000
24 3PZ 0.04233 0.00000 0.00000 0.00007 -0.00268
25 4XX -0.00033 0.00000 0.00000 0.00030 0.00004
26 4YY -0.00033 0.00000 0.00000 0.00030 0.00001
27 4ZZ 0.00593 0.00000 0.00000 -0.00001 -0.00023
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00159 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00159 0.00000 0.00000
31 3 O 1S 0.00122 0.00000 0.00000 0.00055 0.00000
32 2S -0.01923 0.00000 0.00000 -0.01510 -0.00044
33 2PX 0.00000 0.01851 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.01851 0.00000 0.00000
35 2PZ 0.02409 0.00000 0.00000 -0.00015 -0.00087
36 3S -0.07412 0.00000 0.00000 -0.02278 -0.00112
37 3PX 0.00000 0.03748 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.03748 0.00000 0.00000
39 3PZ 0.04233 0.00000 0.00000 0.00007 -0.00268
40 4XX -0.00033 0.00000 0.00000 0.00030 0.00004
41 4YY -0.00033 0.00000 0.00000 0.00030 0.00001
42 4ZZ 0.00593 0.00000 0.00000 -0.00001 -0.00023
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00159 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00159 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00182
12 4ZZ -0.00041 0.00280
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00534
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00534
16 2 O 1S 0.00000 -0.00070 0.00000 0.00000 0.00000
17 2S -0.00044 0.00834 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00738 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00738
20 2PZ -0.00087 -0.00038 0.00000 0.00000 0.00000
21 3S -0.00112 0.01120 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00822 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00822
24 3PZ -0.00268 -0.00043 0.00000 0.00000 0.00000
25 4XX 0.00001 -0.00008 0.00000 0.00000 0.00000
26 4YY 0.00004 -0.00008 0.00000 0.00000 0.00000
27 4ZZ -0.00023 -0.00006 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 0.00081 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081
31 3 O 1S 0.00000 -0.00070 0.00000 0.00000 0.00000
32 2S -0.00044 0.00834 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00738 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00738
35 2PZ -0.00087 -0.00038 0.00000 0.00000 0.00000
36 3S -0.00112 0.01120 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00822 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00822
39 3PZ -0.00268 -0.00043 0.00000 0.00000 0.00000
40 4XX 0.00001 -0.00008 0.00000 0.00000 0.00000
41 4YY 0.00004 -0.00008 0.00000 0.00000 0.00000
42 4ZZ -0.00023 -0.00006 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00081 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081
16 17 18 19 20
16 2 O 1S 2.07992
17 2S -0.04471 0.53844
18 2PX 0.00000 0.00000 0.69846
19 2PY 0.00000 0.00000 0.00000 0.69846
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54342
21 3S -0.04084 0.46459 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.22875 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.22875 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13309
25 4XX -0.00043 -0.00436 0.00000 0.00000 0.00000
26 4YY -0.00043 -0.00436 0.00000 0.00000 0.00000
27 4ZZ -0.00037 -0.00500 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
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
36 3S -0.00001 0.00011 0.00000 0.00000 -0.00014
37 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.00062 0.00000
39 3PZ 0.00000 -0.00010 0.00000 0.00000 -0.00176
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.74087
22 3PX 0.00000 0.30040
23 3PY 0.00000 0.00000 0.30040
24 3PZ 0.00000 0.00000 0.00000 0.13020
25 4XX -0.00483 0.00000 0.00000 0.00000 0.00031
26 4YY -0.00483 0.00000 0.00000 0.00000 0.00010
27 4ZZ -0.01558 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
31 3 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000
32 2S 0.00011 0.00000 0.00000 -0.00010 0.00000
33 2PX 0.00000 -0.00062 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00062 0.00000 0.00000
35 2PZ -0.00014 0.00000 0.00000 -0.00176 0.00000
36 3S 0.00149 0.00000 0.00000 -0.00014 0.00001
37 3PX 0.00000 -0.00637 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.00637 0.00000 0.00000
39 3PZ -0.00014 0.00000 0.00000 -0.00612 0.00000
40 4XX 0.00001 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00001 0.00000 0.00000 0.00000 0.00000
42 4ZZ -0.00019 0.00000 0.00000 0.00003 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00031
27 4ZZ -0.00006 0.00306
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00233
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S 0.00001 -0.00019 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005
39 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 O 1S 2.07992
32 2S -0.04471 0.53844
33 2PX 0.00000 0.00000 0.69846
34 2PY 0.00000 0.00000 0.00000 0.69846
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.54342
36 3S -0.04084 0.46459 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.22875 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.22875 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13309
40 4XX -0.00043 -0.00436 0.00000 0.00000 0.00000
41 4YY -0.00043 -0.00436 0.00000 0.00000 0.00000
42 4ZZ -0.00037 -0.00500 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.74087
37 3PX 0.00000 0.30040
38 3PY 0.00000 0.00000 0.30040
39 3PZ 0.00000 0.00000 0.00000 0.13020
40 4XX -0.00483 0.00000 0.00000 0.00000 0.00031
41 4YY -0.00483 0.00000 0.00000 0.00000 0.00010
42 4ZZ -0.01558 0.00000 0.00000 0.00000 -0.00006
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00031
42 4ZZ -0.00006 0.00306
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00233
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233
Gross orbital populations:
1
1 1 C 1S 1.99196
2 2S 0.75202
3 2PX 0.51947
4 2PY 0.51947
5 2PZ 0.75866
6 3S 0.23217
7 3PX 0.25718
8 3PY 0.25718
9 3PZ -0.07965
10 4XX -0.03264
11 4YY -0.03264
12 4ZZ 0.04051
13 4XY 0.00000
14 4XZ 0.03817
15 4YZ 0.03817
16 2 O 1S 1.99269
17 2S 0.94141
18 2PX 0.97377
19 2PY 0.97377
20 2PZ 0.83669
21 3S 1.02304
22 3PX 0.60940
23 3PY 0.60940
24 3PZ 0.40704
25 4XX -0.01064
26 4YY -0.01064
27 4ZZ 0.00521
28 4XY 0.00000
29 4XZ 0.00942
30 4YZ 0.00942
31 3 O 1S 1.99269
32 2S 0.94141
33 2PX 0.97377
34 2PY 0.97377
35 2PZ 0.83669
36 3S 1.02304
37 3PX 0.60940
38 3PY 0.60940
39 3PZ 0.40704
40 4XX -0.01064
41 4YY -0.01064
42 4ZZ 0.00521
43 4XY 0.00000
44 4XZ 0.00942
45 4YZ 0.00942
Condensed to atoms (all electrons):
1 2 3
1 C 4.266665 0.496687 0.496687
2 O 0.496687 7.897745 -0.024452
3 O 0.496687 -0.024452 7.897745
Mulliken charges:
1
1 C 0.739960
2 O -0.369980
3 O -0.369980
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.739960
2 O -0.369980
3 O -0.369980
Electronic spatial extent (au): <R**2>= 126.7934
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.8489 YY= -14.8489 ZZ= -19.1443
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4318 YY= 1.4318 ZZ= -2.8636
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.9558 YYYY= -10.9558 ZZZZ= -113.7108 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.6519 XXZZ= -20.6076 YYZZ= -20.6076
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.382603520305D+01 E-N=-5.501863481339D+02 KE= 1.862624568636D+02
Symmetry AG KE= 1.005768513840D+02
Symmetry B1G KE= 7.530350730160D-34
Symmetry B2G KE= 4.860032218302D+00
Symmetry B3G KE= 4.860032218302D+00
Symmetry AU KE= 1.445712520618D-34
Symmetry B1U KE= 6.877815876336D+01
Symmetry B2U KE= 3.593691139800D+00
Symmetry B3U KE= 3.593691139800D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGU)--O -19.253829 29.028064
2 (SGG)--O -19.253822 29.035324
3 (SGG)--O -10.415226 15.890575
4 (SGG)--O -1.120482 2.660426
5 (SGU)--O -1.080652 2.808408
6 (SGG)--O -0.578067 2.702101
7 (SGU)--O -0.512817 2.552607
8 (PIU)--O -0.484497 1.796846
9 (PIU)--O -0.484497 1.796846
10 (PIG)--O -0.366777 2.430016
11 (PIG)--O -0.366777 2.430016
12 (PIU)--V -0.025979 2.387247
13 (PIU)--V -0.025979 2.387247
14 (SGG)--V 0.031570 2.540524
15 (SGU)--V 0.372373 1.437756
16 (PIU)--V 0.483214 1.859635
17 (PIU)--V 0.483214 1.859635
18 (SGG)--V 0.536261 2.560364
19 (SGU)--V 0.620653 3.626272
20 (SGG)--V 0.788638 2.280339
21 (PIG)--V 0.867396 3.437642
22 (PIG)--V 0.867396 3.437642
23 (SGU)--V 0.933781 3.739672
24 (PIU)--V 1.018730 3.327797
25 (PIU)--V 1.018730 3.327797
26 (SGG)--V 1.332532 2.362383
27 (PIG)--V 1.349057 2.642527
28 (PIG)--V 1.349057 2.642527
29 (DLTG)--V 1.428904 2.579531
30 (DLTG)--V 1.428904 2.579531
31 (DLTU)--V 1.733574 2.800851
32 (DLTU)--V 1.733574 2.800851
33 (SGU)--V 1.817384 3.160177
34 (DLTG)--V 1.955663 3.099832
35 (DLTG)--V 1.955663 3.099832
36 (PIU)--V 2.004475 3.348157
37 (PIU)--V 2.004475 3.348157
38 (SGG)--V 2.427356 4.745263
39 (PIG)--V 2.795020 4.143045
40 (PIG)--V 2.795020 4.143045
41 (SGU)--V 2.806774 5.177942
42 (SGG)--V 2.959865 5.647428
43 (SGG)--V 3.633118 9.938551
44 (SGG)--V 4.251724 10.087829
45 (SGU)--V 4.355476 12.007547
Total kinetic energy from orbitals= 1.862624568636D+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: co2 opt
Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99986 -10.33011
2 C 1 S Val( 2S) 0.77095 -0.28486
3 C 1 S Ryd( 4S) 0.00132 2.31458
4 C 1 S Ryd( 3S) 0.00002 1.89648
5 C 1 px Val( 2p) 0.74365 -0.18080
6 C 1 px Ryd( 3p) 0.00093 0.48577
7 C 1 py Val( 2p) 0.74365 -0.18080
8 C 1 py Ryd( 3p) 0.00093 0.48577
9 C 1 pz Val( 2p) 0.69780 0.05775
10 C 1 pz Ryd( 3p) 0.02553 0.54800
11 C 1 dxy Ryd( 3d) 0.00000 1.61409
12 C 1 dxz Ryd( 3d) 0.00604 2.09841
13 C 1 dyz Ryd( 3d) 0.00604 2.09841
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.61409
15 C 1 dz2 Ryd( 3d) 0.00168 2.92043
16 O 2 S Cor( 1S) 1.99982 -19.03226 17 O 2 S Val( 2S) 1.77570 -0.98741 18 O 2 S Ryd( 3S) 0.00109 1.83605 19 O 2 S Ryd( 4S) 0.00005 3.46632 20 O 2 px Val( 2p) 1.62078 -0.33354 21 O 2 px Ryd( 3p) 0.00084 0.94309 22 O 2 py Val( 2p) 1.62078 -0.33354 23 O 2 py Ryd( 3p) 0.00084 0.94309 24 O 2 pz Val( 2p) 1.47288 -0.36930 25 O 2 pz Ryd( 3p) 0.00059 1.05021 26 O 2 dxy Ryd( 3d) 0.00000 1.75203 27 O 2 dxz Ryd( 3d) 0.00308 2.00908 28 O 2 dyz Ryd( 3d) 0.00308 2.00908 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.75203 30 O 2 dz2 Ryd( 3d) 0.00127 2.80156
31 O 3 S Cor( 1S) 1.99982 -19.03226 32 O 3 S Val( 2S) 1.77570 -0.98741 33 O 3 S Ryd( 3S) 0.00109 1.83605 34 O 3 S Ryd( 4S) 0.00005 3.46632 35 O 3 px Val( 2p) 1.62078 -0.33354 36 O 3 px Ryd( 3p) 0.00084 0.94309 37 O 3 py Val( 2p) 1.62078 -0.33354 38 O 3 py Ryd( 3p) 0.00084 0.94309 39 O 3 pz Val( 2p) 1.47288 -0.36930 40 O 3 pz Ryd( 3p) 0.00059 1.05021 41 O 3 dxy Ryd( 3d) 0.00000 1.75203 42 O 3 dxz Ryd( 3d) 0.00308 2.00908 43 O 3 dyz Ryd( 3d) 0.00308 2.00908 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.75203 45 O 3 dz2 Ryd( 3d) 0.00127 2.80156
WARNING: Population inversion found on atom C 1
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 1.00161 1.99986 2.95606 0.04248 4.99839
O 2 -0.50080 1.99982 6.49014 0.01084 8.50080
O 3 -0.50080 1.99982 6.49014 0.01084 8.50080
=======================================================================
* Total * 0.00000 5.99950 15.93634 0.06416 22.00000
Natural Population -------------------------------------------------------- Core 5.99950 ( 99.9917% of 6) Valence 15.93634 ( 99.6021% of 16) Natural Minimal Basis 21.93584 ( 99.7084% of 22) Natural Rydberg Basis 0.06416 ( 0.2916% of 22) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 0.77)2p( 2.19)3p( 0.03)3d( 0.01)
O 2 [core]2S( 1.78)2p( 4.71)3d( 0.01)
O 3 [core]2S( 1.78)2p( 4.71)3d( 0.01)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 21.18139 0.81861 3 4 0 4 2 2 0.90
2(2) 1.90 21.18139 0.81861 3 4 0 4 2 2 0.90
3(1) 1.80 21.18139 0.81861 3 4 0 4 2 2 0.90
4(2) 1.80 21.18139 0.81861 3 4 0 4 2 2 0.90
5(1) 1.70 21.18139 0.81861 3 4 0 4 2 2 0.90
6(2) 1.70 21.18139 0.81861 3 4 0 4 2 2 0.90
7(1) 1.60 20.43078 1.56922 3 2 0 6 0 2 0.90
8(2) 1.60 20.43078 1.56922 3 2 0 6 0 2 0.90
9(1) 1.50 20.43078 1.56922 3 2 0 6 0 2 0.90
10(2) 1.50 20.43078 1.56922 3 2 0 6 0 2 0.90
11(1) 1.90 21.18139 0.81861 3 4 0 4 2 2 0.90
-----------------------------------------------------------------------------
Structure accepted: RESONANCE keyword permits strongly delocalized structure
-------------------------------------------------------- Core 5.99950 ( 99.992% of 6) Valence Lewis 15.18189 ( 94.887% of 16) ================== ============================ Total Lewis 21.18139 ( 96.279% of 22) ----------------------------------------------------- Valence non-Lewis 0.77088 ( 3.504% of 22) Rydberg non-Lewis 0.04773 ( 0.217% of 22) ================== ============================ Total non-Lewis 0.81861 ( 3.721% of 22) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99900) BD ( 1) C 1 - O 2
( 36.22%) 0.6019* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%)
0.0000 -0.7064 0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7034 -0.0723
0.0000 0.0000 0.0000 0.0000 -0.0310
( 63.78%) 0.7986* O 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%)
0.0000 -0.5298 0.0244 0.0017 0.0000
0.0000 0.0000 0.0000 0.8472 0.0109
0.0000 0.0000 0.0000 0.0000 -0.0296
2. (1.99917) BD ( 2) C 1 - O 2
( 22.98%) 0.4793* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9968 -0.0352 0.0000 0.0000
0.0000 0.0000 0.0712 0.0000 0.0000
( 77.02%) 0.8776* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9990 0.0032 0.0000 0.0000
0.0000 0.0000 -0.0435 0.0000 0.0000
3. (1.99917) BD ( 3) C 1 - O 2
( 22.98%) 0.4793* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%)
0.0000 0.0000 0.0000 0.0000 0.9968
-0.0352 0.0000 0.0000 0.0000 0.0000
0.0000 0.0712 0.0000 0.0000 0.0000
( 77.02%) 0.8776* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.9990
0.0032 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0435 0.0000 0.0000 0.0000
4. (1.99900) BD ( 1) C 1 - O 3
( 36.22%) 0.6019* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%)
0.0000 0.7064 -0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7034 -0.0723
0.0000 0.0000 0.0000 0.0000 0.0310
( 63.78%) 0.7986* O 3 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%)
0.0000 0.5298 -0.0244 -0.0017 0.0000
0.0000 0.0000 0.0000 0.8472 0.0109
0.0000 0.0000 0.0000 0.0000 0.0296
5. (1.99986) 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
6. (1.99982) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 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
7. (1.99982) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 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
8. (1.96892) LP ( 1) O 2 s( 71.92%)p 0.39( 28.08%)d 0.00( 0.00%)
-0.0005 0.8480 0.0102 0.0005 0.0000
0.0000 0.0000 0.0000 0.5298 -0.0059
0.0000 0.0000 0.0000 0.0000 -0.0068
9. (1.96892) LP ( 1) O 3 s( 71.92%)p 0.39( 28.08%)d 0.00( 0.00%)
-0.0005 0.8480 0.0102 0.0005 0.0000
0.0000 0.0000 0.0000 -0.5298 0.0059
0.0000 0.0000 0.0000 0.0000 -0.0068
10. (1.62386) LP ( 2) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.9991
-0.0021 0.0000 0.0000 0.0000 0.0000
0.0000 0.0435 0.0000 0.0000 0.0000
11. (1.62386) LP ( 3) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9991 -0.0021 0.0000 0.0000
0.0000 0.0000 0.0435 0.0000 0.0000
12. (0.02188) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.1022 0.9948
0.0000 0.0000 0.0000 0.0000 0.0000
13. (0.00979) RY*( 2) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%)
0.0000 0.0000 0.0000 0.0000 -0.0712
0.0025 0.0000 0.0000 0.0000 0.0000
0.0000 0.9975 0.0000 0.0000 0.0000
14. (0.00979) RY*( 3) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0712 0.0025 0.0000 0.0000
0.0000 0.0000 0.9975 0.0000 0.0000
15. (0.00170) RY*( 4) C 1 s( 78.84%)p 0.00( 0.00%)d 0.27( 21.16%)
0.0000 0.0247 0.8875 0.0039 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 -0.4600
16. (0.00003) RY*( 5) C 1 s( 75.96%)p 0.00( 0.00%)d 0.32( 24.04%)
17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)
20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
21. (0.00000) RY*(10) C 1 s( 45.39%)p 0.00( 0.00%)d 1.20( 54.61%)
22. (0.00088) RY*( 1) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.0000 0.0000 0.0000 0.0000 -0.0032
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0007 0.0000 0.0000 0.0000
23. (0.00088) RY*( 2) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0032 1.0000 0.0000 0.0000
0.0000 0.0000 -0.0007 0.0000 0.0000
24. (0.00046) RY*( 3) O 2 s( 19.62%)p 3.74( 73.43%)d 0.35( 6.95%)
0.0000 0.0083 0.4102 -0.1669 0.0000
0.0000 0.0000 0.0000 -0.0081 0.8569
0.0000 0.0000 0.0000 0.0000 0.2637
25. (0.00007) RY*( 4) O 2 s( 48.44%)p 0.01( 0.61%)d 1.05( 50.95%)
26. (0.00003) RY*( 5) O 2 s( 39.34%)p 0.47( 18.66%)d 1.07( 42.00%)
27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%)
29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%)
30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
31. (0.00000) RY*(10) O 2 s( 92.56%)p 0.08( 7.44%)d 0.00( 0.01%)
32. (0.00083) RY*( 1) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.0000 0.0000 0.0000 0.0000 0.0021
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0010 0.0000 0.0000 0.0000
33. (0.00083) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0021 1.0000 0.0000 0.0000
0.0000 0.0000 0.0010 0.0000 0.0000
34. (0.00046) RY*( 3) O 3 s( 19.62%)p 3.74( 73.43%)d 0.35( 6.95%)
0.0000 0.0083 0.4102 -0.1669 0.0000
0.0000 0.0000 0.0000 0.0081 -0.8569
0.0000 0.0000 0.0000 0.0000 0.2637
35. (0.00007) RY*( 4) O 3 s( 48.44%)p 0.01( 0.61%)d 1.05( 50.95%)
36. (0.00003) RY*( 5) O 3 s( 39.34%)p 0.47( 18.66%)d 1.07( 42.00%)
37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%)
39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%)
40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
41. (0.00000) RY*(10) O 3 s( 92.56%)p 0.08( 7.44%)d 0.00( 0.01%)
42. (0.01997) BD*( 1) C 1 - O 2
( 63.78%) 0.7986* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%)
0.0000 -0.7064 0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7034 -0.0723
0.0000 0.0000 0.0000 0.0000 -0.0310
( 36.22%) -0.6019* O 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%)
0.0000 -0.5298 0.0244 0.0017 0.0000
0.0000 0.0000 0.0000 0.8472 0.0109
0.0000 0.0000 0.0000 0.0000 -0.0296
43. (0.36547) BD*( 2) C 1 - O 2
( 77.02%) 0.8776* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9968 -0.0352 0.0000 0.0000
0.0000 0.0000 0.0712 0.0000 0.0000
( 22.98%) -0.4793* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9990 0.0032 0.0000 0.0000
0.0000 0.0000 -0.0435 0.0000 0.0000
44. (0.36547) BD*( 3) C 1 - O 2
( 77.02%) 0.8776* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%)
0.0000 0.0000 0.0000 0.0000 0.9968
-0.0352 0.0000 0.0000 0.0000 0.0000
0.0000 0.0712 0.0000 0.0000 0.0000
( 22.98%) -0.4793* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%)
0.0000 0.0000 0.0000 0.0000 0.9990
0.0032 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0435 0.0000 0.0000 0.0000
45. (0.01997) BD*( 1) C 1 - O 3
( 63.78%) 0.7986* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%)
0.0000 0.7064 -0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7034 -0.0723
0.0000 0.0000 0.0000 0.0000 0.0310
( 36.22%) -0.6019* O 3 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%)
0.0000 0.5298 -0.0244 -0.0017 0.0000
0.0000 0.0000 0.0000 0.8472 0.0109
0.0000 0.0000 0.0000 0.0000 0.0296
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 90.0 90.0 90.0 90.0 90.0
3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- --
9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- --
10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- --
11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- --
43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 1.02 1.58 0.036 2. BD ( 2) C 1 - O 2 / 33. RY*( 2) O 3 0.72 1.38 0.028 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 1.55 0.37 0.024 3. BD ( 3) C 1 - O 2 / 32. RY*( 1) O 3 0.72 1.38 0.028 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 1.55 0.37 0.024 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 1.02 1.58 0.036 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.39 19.57 0.263 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.15 19.47 0.222 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.39 19.57 0.263 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.15 19.47 0.222 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.66 1.37 0.108 8. LP ( 1) O 2 / 15. RY*( 4) C 1 0.96 3.66 0.053 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 3.13 0.043 8. LP ( 1) O 2 / 34. RY*( 3) O 3 0.59 2.77 0.036 8. LP ( 1) O 2 / 42. BD*( 1) C 1 - O 2 0.59 1.27 0.024 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 14.59 1.27 0.122 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.66 1.37 0.108 9. LP ( 1) O 3 / 15. RY*( 4) C 1 0.96 3.66 0.053 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 3.13 0.043 9. LP ( 1) O 3 / 24. RY*( 3) O 2 0.59 2.77 0.036 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 14.59 1.27 0.122 9. LP ( 1) O 3 / 45. BD*( 1) C 1 - O 3 0.59 1.27 0.024 10. LP ( 2) O 3 / 13. RY*( 2) C 1 4.93 2.42 0.108 10. LP ( 2) O 3 / 19. RY*( 8) C 1 0.88 0.82 0.027 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.00 2.34 0.048 10. LP ( 2) O 3 / 44. BD*( 3) C 1 - O 2 102.10 0.27 0.147 11. LP ( 3) O 3 / 14. RY*( 3) C 1 4.93 2.42 0.108 11. LP ( 3) O 3 / 18. RY*( 7) C 1 0.88 0.82 0.027 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.00 2.34 0.048 11. LP ( 3) O 3 / 43. BD*( 2) C 1 - O 2 102.10 0.27 0.147 43. BD*( 2) C 1 - O 2 / 14. RY*( 3) C 1 3.67 2.16 0.183 43. BD*( 2) C 1 - O 2 / 18. RY*( 7) C 1 1.36 0.56 0.057 43. BD*( 2) C 1 - O 2 / 23. RY*( 2) O 2 0.88 1.01 0.062 43. BD*( 2) C 1 - O 2 / 29. RY*( 8) O 2 1.04 2.08 0.097 44. BD*( 3) C 1 - O 2 / 13. RY*( 2) C 1 3.67 2.16 0.183 44. BD*( 3) C 1 - O 2 / 19. RY*( 8) C 1 1.36 0.56 0.057 44. BD*( 3) C 1 - O 2 / 22. RY*( 1) O 2 0.88 1.01 0.062 44. BD*( 3) C 1 - O 2 / 28. RY*( 7) O 2 1.04 2.08 0.097
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO2)
1. BD ( 1) C 1 - O 2 1.99900 -1.04616 12(g)
2. BD ( 2) C 1 - O 2 1.99917 -0.43845 43(g),33(v)
3. BD ( 3) C 1 - O 2 1.99917 -0.43845 44(g),32(v)
4. BD ( 1) C 1 - O 3 1.99900 -1.04616 12(g)
5. CR ( 1) C 1 1.99986 -10.33016
6. CR ( 1) O 2 1.99982 -19.03377 12(v),45(v)
7. CR ( 1) O 3 1.99982 -19.03377 12(v),42(v)
8. LP ( 1) O 2 1.96892 -0.83697 45(v),12(v),15(v),16(v)
34(r),42(g)
9. LP ( 1) O 3 1.96892 -0.83697 42(v),12(v),15(v),16(v)
24(r),45(g)
10. LP ( 2) O 3 1.62386 -0.33391 44(v),13(v),38(g),19(v)
11. LP ( 3) O 3 1.62386 -0.33391 43(v),14(v),39(g),18(v)
12. RY*( 1) C 1 0.02188 0.53648
13. RY*( 2) C 1 0.00979 2.08681
14. RY*( 3) C 1 0.00979 2.08681
15. RY*( 4) C 1 0.00170 2.82233
16. RY*( 5) C 1 0.00003 2.29567
17. RY*( 6) C 1 0.00000 1.61409
18. RY*( 7) C 1 0.00000 0.49020
19. RY*( 8) C 1 0.00000 0.49020
20. RY*( 9) C 1 0.00000 1.61409
21. RY*( 10) C 1 0.00000 1.99624
22. RY*( 1) O 2 0.00088 0.94284
23. RY*( 2) O 2 0.00088 0.94284
24. RY*( 3) O 2 0.00046 1.93596
25. RY*( 4) O 2 0.00007 2.50096
26. RY*( 5) O 2 0.00003 2.62742
27. RY*( 6) O 2 0.00000 1.75203
28. RY*( 7) O 2 0.00000 2.00944
29. RY*( 8) O 2 0.00000 2.00944
30. RY*( 9) O 2 0.00000 1.75203
31. RY*( 10) O 2 0.00000 2.08539
32. RY*( 1) O 3 0.00083 0.94310
33. RY*( 2) O 3 0.00083 0.94310
34. RY*( 3) O 3 0.00046 1.93596
35. RY*( 4) O 3 0.00007 2.50096
36. RY*( 5) O 3 0.00003 2.62742
37. RY*( 6) O 3 0.00000 1.75203
38. RY*( 7) O 3 0.00000 2.00944
39. RY*( 8) O 3 0.00000 2.00944
40. RY*( 9) O 3 0.00000 1.75203
41. RY*( 10) O 3 0.00000 2.08539
42. BD*( 1) C 1 - O 2 0.01997 0.43320
43. BD*( 2) C 1 - O 2 0.36547 -0.06884 14(g),18(g),29(g),23(g)
44. BD*( 3) C 1 - O 2 0.36547 -0.06884 13(g),19(g),28(g),22(g)
45. BD*( 1) C 1 - O 3 0.01997 0.43320
-------------------------------
Total Lewis 21.18139 ( 96.2791%)
Valence non-Lewis 0.77088 ( 3.5040%)
Rydberg non-Lewis 0.04773 ( 0.2169%)
-------------------------------
Total unit 1 22.00000 (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 0.000000000
2 8 0.141145873 0.000000000 0.000000000
3 8 -0.141145873 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.141145873 RMS 0.066536803
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.141145873 RMS 0.099805204
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 R2 A1 A2
R1 0.80209
R2 0.00000 0.80209
A1 0.00000 0.00000 0.03565
A2 0.00000 0.00000 0.00000 0.03565
ITU= 0
Eigenvalues --- 0.03565 0.03565 0.80209 0.80209
RFO step: Lambda=-4.69298975D-02 EMin= 3.56487685D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.11755374 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179
R2 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.141146 0.000450 NO
RMS Force 0.099805 0.000300 NO
Maximum Displacement 0.166246 0.001800 NO
RMS Displacement 0.117554 0.001200 NO
Predicted change in Energy=-2.476199D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.551084 0.294118 0.000000
2 8 0 -5.721510 0.294118 0.000000
3 8 0 -3.380657 0.294118 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.170426 0.000000
3 O 1.170426 2.340853 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.170426
3 8 0 0.000000 0.000000 -1.170426
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 11.5323307 11.5323307
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
45 basis functions, 84 primitive gaussians, 45 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 57.8718021996 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.48D-03 NBF= 14 2 4 4 1 10 5 5
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5
Initial guess from the checkpoint file: "H:\1styearlab\01503585CO2_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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG)
(SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG)
(PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
(SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
(PIU) (PIU)
ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=1434024.
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) = -188.580932936 A.U. after 10 cycles
NFock= 10 Conv=0.33D-08 -V/T= 2.0090
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 0.000000000
2 8 0.002716552 0.000000000 0.000000000
3 8 -0.002716552 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.002716552 RMS 0.001280595
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002716552 RMS 0.001920892
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= -2.64D-02 DEPred=-2.48D-02 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0532D-01
Trust test= 1.07D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 A1 A2
R1 0.81738
R2 0.01529 0.81738
A1 0.00000 0.00000 0.03565
A2 0.00000 0.00000 0.00000 0.03565
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03565 0.03565 0.80209 0.83268
RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02
Quartic linear search produced a step of 0.01453.
Iteration 1 RMS(Cart)= 0.00170851 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.94D-13 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937
R2 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.002717 0.000450 NO
RMS Force 0.001921 0.000300 NO
Maximum Displacement 0.002416 0.001800 NO
RMS Displacement 0.001709 0.001200 NO
Predicted change in Energy=-8.266280D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.551084 0.294118 0.000000
2 8 0 -5.720231 0.294118 0.000000
3 8 0 -3.381936 0.294118 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.169148 0.000000
3 O 1.169148 2.338296 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.169148
3 8 0 0.000000 0.000000 -1.169148
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
45 basis functions, 84 primitive gaussians, 45 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 57.9350917132 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5
Initial guess from the checkpoint file: "H:\1styearlab\01503585CO2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG)
(SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG)
(PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
(SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
(PIU) (PIU)
Keep R1 ints in memory in symmetry-blocked form, NReq=1434024.
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) = -188.580939450 A.U. after 6 cycles
NFock= 6 Conv=0.83D-08 -V/T= 2.0089
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 0.000000000
2 8 -0.000024505 0.000000000 0.000000000
3 8 0.000024505 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000024505 RMS 0.000011552
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000024505 RMS 0.000017327
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 1 2 3
DE= -6.51D-06 DEPred=-8.27D-06 R= 7.88D-01
TightC=F SS= 1.41D+00 RLast= 3.42D-03 DXNew= 8.4853D-01 1.0251D-02
Trust test= 7.88D-01 RLast= 3.42D-03 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 A1 A2
R1 0.96827
R2 0.16618 0.96827
A1 0.00000 0.00000 0.03565
A2 0.00000 0.00000 0.00000 0.03565
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.03565 0.03565 0.80209 1.13445
RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02
Quartic linear search produced a step of -0.00890.
Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.93D-13 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939
R2 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000025 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000015 0.001200 YES
Predicted change in Energy=-5.293033D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1691 -DE/DX = 0.0 !
! R2 R(1,3) 1.1691 -DE/DX = 0.0 !
! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 !
! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.551084 0.294118 0.000000
2 8 0 -5.720231 0.294118 0.000000
3 8 0 -3.381936 0.294118 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.169148 0.000000
3 O 1.169148 2.338296 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.169148
3 8 0 0.000000 0.000000 -1.169148
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
(SGG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964
Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997
Alpha occ. eigenvalues -- -0.36997
Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260
Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419
Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743
Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628
Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107
Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403
Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O
Eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964
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4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.00015 0.00000 0.00000 0.33640
6 3S -0.00536 0.00000 -0.00075 0.03943 0.00000
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9 3PZ 0.00000 -0.00730 0.00000 0.00000 -0.01924
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(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
Eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997
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6 3S -0.18994 0.00000 0.00000 0.00000 0.00000
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9 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000
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12 4ZZ 0.02326 0.00000 0.00000 0.00000 0.00000
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24 3PZ 0.17281 0.18227 0.00000 0.00000 0.00000
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26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000
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29 4XZ 0.00000 0.00000 0.00000 -0.02883 0.00000
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36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000
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39 3PZ -0.17281 0.18227 0.00000 0.00000 0.00000
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(PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.36997 0.02992 0.02992 0.08434 0.36575
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8 3PY 0.00000 0.00000 0.59539 0.00000 0.00000
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24 3PZ 0.00000 0.00000 0.00000 0.55871 0.87531
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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ -0.02235 -0.01482 0.00000 0.00000 0.00000
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34 2PY 0.00000 0.00000 -0.37641 0.00000 0.00000
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36 3S 0.00000 0.00000 0.00000 -0.86811 3.00090
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39 3PZ 0.00000 0.00000 0.00000 -0.55871 0.87531
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45 4YZ 0.00000 0.00000 0.01482 0.00000 0.00000
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(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.47260 0.47260 0.58436 0.73526 0.78154
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2 2S 0.00000 0.00000 -1.11260 0.00000 1.07547
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5 2PZ 0.00000 0.00000 0.00000 1.09230 0.00000
6 3S 0.00000 0.00000 2.06606 0.00000 0.01656
7 3PX 1.31072 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.31072 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.19856 0.00000
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11 4YY 0.00000 0.00000 -0.14985 0.00000 -0.01377
12 4ZZ 0.00000 0.00000 0.30325 0.00000 0.34394
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
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17 2S 0.00000 0.00000 0.01192 -0.24989 -0.37801
18 2PX -0.11837 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.11837 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.37857 -0.01092 -0.32745
21 3S 0.00000 0.00000 -0.53665 -0.12028 0.25525
22 3PX -0.13964 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.13964 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.44922 0.86177 1.00499
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26 4YY 0.00000 0.00000 0.04124 -0.09618 -0.12785
27 4ZZ 0.00000 0.00000 -0.22603 0.05888 -0.19827
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.06166 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.06166 0.00000 0.00000 0.00000
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35 2PZ 0.00000 0.00000 0.37857 -0.01092 0.32745
36 3S 0.00000 0.00000 -0.53665 0.12028 0.25525
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45 4YZ 0.00000 -0.06166 0.00000 0.00000 0.00000
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(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.87419 0.87419 1.03776 1.04166 1.04166
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24 3PZ 0.00000 0.00000 0.40424 0.00000 0.00000
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26 4YY 0.00000 0.00000 -0.04198 0.00000 0.00000
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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
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45 4YZ 0.00753 0.00000 0.00000 0.00000 -0.07428
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(SGG)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
Eigenvalues -- 1.37743 1.39388 1.39388 1.40641 1.40641
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26 4YY 0.21083 0.00000 -0.33573 0.00000 0.00000
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28 4XY 0.00000 0.38767 0.00000 0.00000 0.00000
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45 4YZ 0.00000 0.00000 0.00000 -0.42462 0.00000
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(DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.72628 1.72628 1.83353 2.02762 2.02762
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13 4XY 0.00000 0.00000 0.00000 0.00000 0.70996
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24 3PZ 0.00000 0.00000 -1.40135 0.00000 0.00000
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28 4XY 0.00000 0.70725 0.00000 0.00000 -0.60867
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30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 1.62891 0.00000 0.00000
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34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.11556 0.00000 0.00000
36 3S 0.00000 0.00000 -6.04801 0.00000 0.00000
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38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -1.40135 0.00000 0.00000
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45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
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(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
Eigenvalues -- 2.12107 2.12107 2.72078 2.91524 2.95403
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16 2 O 1S 0.00000 0.00000 0.00899 -0.03729 0.00000
17 2S 0.00000 0.00000 -0.86422 -0.65742 0.00000
18 2PX 0.00000 0.13912 0.00000 0.00000 -0.13712
19 2PY 0.13912 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.24945 -0.13546 0.00000
21 3S 0.00000 0.00000 1.61170 2.74965 0.00000
22 3PX 0.00000 -0.43489 0.00000 0.00000 -0.30848
23 3PY -0.43489 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.18932 -1.32458 0.00000
25 4XX 0.00000 0.00000 -0.29197 -0.48350 0.00000
26 4YY 0.00000 0.00000 -0.29197 -0.48350 0.00000
27 4ZZ 0.00000 0.00000 0.76073 0.97686 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.79183 0.00000 0.00000 0.82875
30 4YZ 0.79183 0.00000 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 0.00899 0.03729 0.00000
32 2S 0.00000 0.00000 -0.86422 0.65742 0.00000
33 2PX 0.00000 0.13912 0.00000 0.00000 0.13712
34 2PY 0.13912 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 -0.24945 -0.13546 0.00000
36 3S 0.00000 0.00000 1.61170 -2.74965 0.00000
37 3PX 0.00000 -0.43489 0.00000 0.00000 0.30848
38 3PY -0.43489 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 1.18932 -1.32458 0.00000
40 4XX 0.00000 0.00000 -0.29197 0.48350 0.00000
41 4YY 0.00000 0.00000 -0.29197 0.48350 0.00000
42 4ZZ 0.00000 0.00000 0.76073 -0.97686 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.79183 0.00000 0.00000 0.82875
45 4YZ -0.79183 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(PIG)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.95403 3.04934 3.74172 4.38896 4.45002
1 1 C 1S 0.00000 -0.06070 -0.02262 0.49991 0.00000
2 2S 0.00000 2.73194 -1.05556 -1.94941 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08607
6 3S 0.00000 1.52601 -3.10122 0.97246 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -5.54658
10 4XX 0.00000 -1.15803 0.20025 1.28365 0.00000
11 4YY 0.00000 -1.15803 0.20025 1.28365 0.00000
12 4ZZ 0.00000 1.07880 0.49002 3.22135 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 1.31910 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 -0.02674 -0.37999 0.05923 -0.48686
17 2S 0.00000 0.00177 -0.36235 -0.19942 -0.90102
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY -0.13712 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.61122 0.27395 0.63027 0.20862
21 3S 0.00000 -1.02099 4.36403 -1.51072 8.34898
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.30848 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.87214 -1.19414 1.00147 -1.67024
25 4XX 0.00000 0.18450 -1.37319 0.34159 -1.60142
26 4YY 0.00000 0.18450 -1.37319 0.34159 -1.60142
27 4ZZ 0.00000 -1.15715 -0.94317 -0.57793 -1.44130
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 0.82875 0.00000 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 -0.02674 -0.37999 0.05923 0.48686
32 2S 0.00000 0.00177 -0.36235 -0.19942 0.90102
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.13712 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 -0.61122 -0.27395 -0.63027 0.20862
36 3S 0.00000 -1.02099 4.36403 -1.51072 -8.34898
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.30848 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 -0.87214 1.19414 -1.00147 -1.67024
40 4XX 0.00000 0.18450 -1.37319 0.34159 1.60142
41 4YY 0.00000 0.18450 -1.37319 0.34159 1.60142
42 4ZZ 0.00000 -1.15715 -0.94317 -0.57793 1.44130
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.82875 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05707
2 2S -0.08153 0.38581
3 2PX 0.00000 0.00000 0.32254
4 2PY 0.00000 0.00000 0.00000 0.32254
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305
6 3S -0.06524 0.14340 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.12719 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12719 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01280
10 4XX -0.00816 -0.02654 0.00000 0.00000 0.00000
11 4YY -0.00816 -0.02654 0.00000 0.00000 0.00000
12 4ZZ -0.01587 0.00319 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 0.01583 -0.02145 0.00000 0.00000 -0.04883
17 2S -0.03375 0.04242 0.00000 0.00000 0.10897
18 2PX 0.00000 0.00000 0.28260 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.28260 0.00000
20 2PZ 0.12973 -0.28407 0.00000 0.00000 -0.36390
21 3S 0.00308 -0.05587 0.00000 0.00000 -0.02366
22 3PX 0.00000 0.00000 0.15474 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.15474 0.00000
24 3PZ 0.06947 -0.14111 0.00000 0.00000 -0.14286
25 4XX 0.00381 -0.00629 0.00000 0.00000 -0.00514
26 4YY 0.00381 -0.00629 0.00000 0.00000 -0.00514
27 4ZZ -0.01463 0.02818 0.00000 0.00000 0.02189
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02316 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02316 0.00000
31 3 O 1S 0.01583 -0.02145 0.00000 0.00000 0.04883
32 2S -0.03375 0.04242 0.00000 0.00000 -0.10897
33 2PX 0.00000 0.00000 0.28260 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.28260 0.00000
35 2PZ -0.12973 0.28407 0.00000 0.00000 -0.36390
36 3S 0.00308 -0.05587 0.00000 0.00000 0.02366
37 3PX 0.00000 0.00000 0.15474 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.15474 0.00000
39 3PZ -0.06947 0.14111 0.00000 0.00000 -0.14286
40 4XX 0.00381 -0.00629 0.00000 0.00000 0.00514
41 4YY 0.00381 -0.00629 0.00000 0.00000 0.00514
42 4ZZ -0.01463 0.02818 0.00000 0.00000 -0.02189
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.02316 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.02316 0.00000
6 7 8 9 10
6 3S 0.07533
7 3PX 0.00000 0.05016
8 3PY 0.00000 0.00000 0.05016
9 3PZ 0.00000 0.00000 0.00000 0.00085
10 4XX -0.00691 0.00000 0.00000 0.00000 0.00226
11 4YY -0.00691 0.00000 0.00000 0.00000 0.00226
12 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00112
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 0.01788 0.00000 0.00000 -0.00456 0.00562
17 2S -0.05772 0.00000 0.00000 -0.01284 -0.01212
18 2PX 0.00000 0.11144 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.11144 0.00000 0.00000
20 2PZ -0.13544 0.00000 0.00000 0.00486 0.01543
21 3S -0.10934 0.00000 0.00000 -0.01071 -0.00736
22 3PX 0.00000 0.06102 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06102 0.00000 0.00000
24 3PZ -0.06988 0.00000 0.00000 0.00080 0.00731
25 4XX -0.00156 0.00000 0.00000 0.00029 0.00051
26 4YY -0.00156 0.00000 0.00000 0.00029 0.00051
27 4ZZ 0.01370 0.00000 0.00000 -0.00018 -0.00149
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00913 0.00000 0.00000
31 3 O 1S 0.01788 0.00000 0.00000 0.00456 0.00562
32 2S -0.05772 0.00000 0.00000 0.01284 -0.01212
33 2PX 0.00000 0.11144 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.11144 0.00000 0.00000
35 2PZ 0.13544 0.00000 0.00000 0.00486 -0.01543
36 3S -0.10934 0.00000 0.00000 0.01071 -0.00736
37 3PX 0.00000 0.06102 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.06102 0.00000 0.00000
39 3PZ 0.06988 0.00000 0.00000 0.00080 -0.00731
40 4XX -0.00156 0.00000 0.00000 -0.00029 0.00051
41 4YY -0.00156 0.00000 0.00000 -0.00029 0.00051
42 4ZZ 0.01370 0.00000 0.00000 0.00018 -0.00149
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00913 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00913 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00226
12 4ZZ -0.00112 0.00305
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00666
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666
16 2 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000
17 2S -0.01212 0.02754 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.05454 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.05454
20 2PZ 0.01543 0.00769 0.00000 0.00000 0.00000
21 3S -0.00736 0.03215 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.03785 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.03785
24 3PZ 0.00731 0.00472 0.00000 0.00000 0.00000
25 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000
26 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000
27 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258
31 3 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000
32 2S -0.01212 0.02754 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.05454 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05454
35 2PZ -0.01543 -0.00769 0.00000 0.00000 0.00000
36 3S -0.00736 0.03215 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.03785 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03785
39 3PZ -0.00731 -0.00472 0.00000 0.00000 0.00000
40 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000
41 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000
42 4ZZ -0.00149 -0.00079 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00258 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258
16 17 18 19 20
16 2 O 1S 2.07852
17 2S -0.18610 0.52136
18 2PX 0.00000 0.00000 0.69415
19 2PY 0.00000 0.00000 0.00000 0.69415
20 2PZ -0.05034 0.10530 0.00000 0.00000 0.59351
21 3S -0.22396 0.56762 0.00000 0.00000 0.31940
22 3PX 0.00000 0.00000 0.44545 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.44545 0.00000
24 3PZ -0.04308 0.08445 0.00000 0.00000 0.27694
25 4XX -0.01397 -0.00655 0.00000 0.00000 0.00685
26 4YY -0.01397 -0.00655 0.00000 0.00000 0.00685
27 4ZZ -0.00989 -0.01053 0.00000 0.00000 -0.04606
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.04141 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.04141 0.00000
31 3 O 1S 0.00156 0.00087 0.00000 0.00000 -0.01195
32 2S 0.00087 -0.00145 0.00000 0.00000 0.02827
33 2PX 0.00000 0.00000 -0.19894 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.19894 0.00000
35 2PZ 0.01195 -0.02827 0.00000 0.00000 0.09344
36 3S -0.02203 0.03250 0.00000 0.00000 0.00007
37 3PX 0.00000 0.00000 -0.17431 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.17431 0.00000
39 3PZ -0.00107 0.00086 0.00000 0.00000 0.02140
40 4XX 0.00089 -0.00057 0.00000 0.00000 0.00058
41 4YY 0.00089 -0.00057 0.00000 0.00000 0.00058
42 4ZZ 0.00405 -0.00431 0.00000 0.00000 -0.00414
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 -0.00084 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000
21 22 23 24 25
21 3S 0.69256
22 3PX 0.00000 0.28927
23 3PY 0.00000 0.00000 0.28927
24 3PZ 0.18433 0.00000 0.00000 0.13297
25 4XX -0.00413 0.00000 0.00000 0.00284 0.00034
26 4YY -0.00413 0.00000 0.00000 0.00284 0.00034
27 4ZZ -0.02716 0.00000 0.00000 -0.02198 -0.00042
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02577 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02577 0.00000 0.00000
31 3 O 1S -0.02203 0.00000 0.00000 0.00107 0.00089
32 2S 0.03250 0.00000 0.00000 -0.00086 -0.00057
33 2PX 0.00000 -0.17431 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.17431 0.00000 0.00000
35 2PZ -0.00007 0.00000 0.00000 0.02140 -0.00058
36 3S 0.05923 0.00000 0.00000 -0.00474 -0.00061
37 3PX 0.00000 -0.14081 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.14081 0.00000 0.00000
39 3PZ 0.00474 0.00000 0.00000 0.00187 -0.00071
40 4XX -0.00061 0.00000 0.00000 0.00071 0.00006
41 4YY -0.00061 0.00000 0.00000 0.00071 0.00006
42 4ZZ -0.00626 0.00000 0.00000 -0.00370 -0.00020
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00355 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00034
27 4ZZ -0.00042 0.00391
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00266
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
31 3 O 1S 0.00089 0.00405 0.00000 0.00000 0.00000
32 2S -0.00057 -0.00431 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00084 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00084
35 2PZ -0.00058 0.00414 0.00000 0.00000 0.00000
36 3S -0.00061 -0.00626 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00355 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00355
39 3PZ -0.00071 0.00370 0.00000 0.00000 0.00000
40 4XX 0.00006 -0.00020 0.00000 0.00000 0.00000
41 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000
42 4ZZ -0.00020 0.00121 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00066
31 32 33 34 35
31 3 O 1S 2.07852
32 2S -0.18610 0.52136
33 2PX 0.00000 0.00000 0.69415
34 2PY 0.00000 0.00000 0.00000 0.69415
35 2PZ 0.05034 -0.10530 0.00000 0.00000 0.59351
36 3S -0.22396 0.56762 0.00000 0.00000 -0.31940
37 3PX 0.00000 0.00000 0.44545 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.44545 0.00000
39 3PZ 0.04308 -0.08445 0.00000 0.00000 0.27694
40 4XX -0.01397 -0.00655 0.00000 0.00000 -0.00685
41 4YY -0.01397 -0.00655 0.00000 0.00000 -0.00685
42 4ZZ -0.00989 -0.01053 0.00000 0.00000 0.04606
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.04141 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.04141 0.00000
36 37 38 39 40
36 3S 0.69256
37 3PX 0.00000 0.28927
38 3PY 0.00000 0.00000 0.28927
39 3PZ -0.18433 0.00000 0.00000 0.13297
40 4XX -0.00413 0.00000 0.00000 -0.00284 0.00034
41 4YY -0.00413 0.00000 0.00000 -0.00284 0.00034
42 4ZZ -0.02716 0.00000 0.00000 0.02198 -0.00042
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.02577 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.02577 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00034
42 4ZZ -0.00042 0.00391
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00266
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05707
2 2S -0.01786 0.38581
3 2PX 0.00000 0.00000 0.32254
4 2PY 0.00000 0.00000 0.00000 0.32254
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305
6 3S -0.01202 0.11648 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.07247 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.07247 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00729
10 4XX -0.00065 -0.01885 0.00000 0.00000 0.00000
11 4YY -0.00065 -0.01885 0.00000 0.00000 0.00000
12 4ZZ -0.00126 0.00227 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 -0.00055 0.00000 0.00000 -0.00250
17 2S -0.00037 0.00826 0.00000 0.00000 0.03293
18 2PX 0.00000 0.00000 0.02930 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.02930 0.00000
20 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689
21 3S 0.00023 -0.02226 0.00000 0.00000 -0.00822
22 3PX 0.00000 0.00000 0.04681 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04681 0.00000
24 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587
25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108
26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108
27 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000
31 3 O 1S 0.00000 -0.00055 0.00000 0.00000 -0.00250
32 2S -0.00037 0.00826 0.00000 0.00000 0.03293
33 2PX 0.00000 0.00000 0.02930 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.02930 0.00000
35 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689
36 3S 0.00023 -0.02226 0.00000 0.00000 -0.00822
37 3PX 0.00000 0.00000 0.04681 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.04681 0.00000
39 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587
40 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108
41 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108
42 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000
6 7 8 9 10
6 3S 0.07533
7 3PX 0.00000 0.05016
8 3PY 0.00000 0.00000 0.05016
9 3PZ 0.00000 0.00000 0.00000 0.00085
10 4XX -0.00435 0.00000 0.00000 0.00000 0.00226
11 4YY -0.00435 0.00000 0.00000 0.00000 0.00075
12 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00037
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001
17 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077
18 2PX 0.00000 0.01833 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.01833 0.00000 0.00000
20 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130
21 3S -0.06322 0.00000 0.00000 -0.00691 -0.00192
22 3PX 0.00000 0.03433 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.03433 0.00000 0.00000
24 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327
25 4XX -0.00050 0.00000 0.00000 0.00014 0.00007
26 4YY -0.00050 0.00000 0.00000 0.00014 0.00002
27 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000
31 3 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001
32 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077
33 2PX 0.00000 0.01833 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.01833 0.00000 0.00000
35 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130
36 3S -0.06322 0.00000 0.00000 -0.00691 -0.00192
37 3PX 0.00000 0.03433 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.03433 0.00000 0.00000
39 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327
40 4XX -0.00050 0.00000 0.00000 0.00014 0.00007
41 4YY -0.00050 0.00000 0.00000 0.00014 0.00002
42 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00226
12 4ZZ -0.00037 0.00305
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00666
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666
16 2 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000
17 2S -0.00077 0.01068 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01103 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01103
20 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000
21 3S -0.00192 0.01397 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00991 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00991
24 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000
26 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000
27 4ZZ -0.00035 -0.00039 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 0.00106 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106
31 3 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000
32 2S -0.00077 0.01068 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.01103 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.01103
35 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000
36 3S -0.00192 0.01397 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00991 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00991
39 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000
40 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000
41 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000
42 4ZZ -0.00035 -0.00039 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106
16 17 18 19 20
16 2 O 1S 2.07852
17 2S -0.04349 0.52136
18 2PX 0.00000 0.00000 0.69415
19 2PY 0.00000 0.00000 0.00000 0.69415
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351
21 3S -0.03746 0.43346 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.22340 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.22340 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889
25 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000
26 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000
27 4ZZ -0.00033 -0.00576 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
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000
35 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005
36 3S -0.00002 0.00041 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.00127 0.00000
39 3PZ 0.00000 0.00004 0.00000 0.00000 -0.00115
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00002
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.69256
22 3PX 0.00000 0.28927
23 3PY 0.00000 0.00000 0.28927
24 3PZ 0.00000 0.00000 0.00000 0.13297
25 4XX -0.00288 0.00000 0.00000 0.00000 0.00034
26 4YY -0.00288 0.00000 0.00000 0.00000 0.00011
27 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014
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
31 3 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000
32 2S 0.00041 0.00000 0.00000 0.00004 0.00000
33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 -0.00115 0.00000
36 3S 0.00424 0.00000 0.00000 0.00078 -0.00001
37 3PX 0.00000 -0.01009 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.01009 0.00000 0.00000
39 3PZ 0.00078 0.00000 0.00000 -0.00057 -0.00003
40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000
41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000
42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00034
27 4ZZ -0.00014 0.00391
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00266
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000
36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010
39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 O 1S 2.07852
32 2S -0.04349 0.52136
33 2PX 0.00000 0.00000 0.69415
34 2PY 0.00000 0.00000 0.00000 0.69415
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351
36 3S -0.03746 0.43346 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.22340 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.22340 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889
40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000
41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000
42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.69256
37 3PX 0.00000 0.28927
38 3PY 0.00000 0.00000 0.28927
39 3PZ 0.00000 0.00000 0.00000 0.13297
40 4XX -0.00288 0.00000 0.00000 0.00000 0.00034
41 4YY -0.00288 0.00000 0.00000 0.00000 0.00011
42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00034
42 4ZZ -0.00014 0.00391
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00266
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
Gross orbital populations:
1
1 1 C 1S 1.99231
2 2S 0.73498
3 2PX 0.56027
4 2PY 0.56027
5 2PZ 0.81167
6 3S 0.12849
7 3PX 0.23113
8 3PY 0.23113
9 3PZ -0.03346
10 4XX -0.03621
11 4YY -0.03621
12 4ZZ 0.03480
13 4XY 0.00000
14 4XZ 0.05067
15 4YZ 0.05067
16 2 O 1S 1.99248
17 2S 0.92522
18 2PX 0.97495
19 2PY 0.97495
20 2PZ 0.91240
21 3S 0.97863
22 3PX 0.59227
23 3PY 0.59227
24 3PZ 0.40702
25 4XX -0.00903
26 4YY -0.00903
27 4ZZ 0.00411
28 4XY 0.00000
29 4XZ 0.01174
30 4YZ 0.01174
31 3 O 1S 1.99248
32 2S 0.92522
33 2PX 0.97495
34 2PY 0.97495
35 2PZ 0.91240
36 3S 0.97863
37 3PX 0.59227
38 3PY 0.59227
39 3PZ 0.40702
40 4XX -0.00903
41 4YY -0.00903
42 4ZZ 0.00411
43 4XY 0.00000
44 4XZ 0.01174
45 4YZ 0.01174
Condensed to atoms (all electrons):
1 2 3
1 C 4.105503 0.587513 0.587513
2 O 0.587513 7.793866 -0.021644
3 O 0.587513 -0.021644 7.793866
Mulliken charges:
1
1 C 0.719470
2 O -0.359735
3 O -0.359735
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.719470
2 O -0.359735
3 O -0.359735
Electronic spatial extent (au): <R**2>= 113.6509
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.4508 YY= -14.4508 ZZ= -18.9143
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4879 YY= 1.4879 ZZ= -2.9757
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.793509171320D+01 E-N=-5.588922796246D+02 KE= 1.869162268377D+02
Symmetry AG KE= 1.008894748144D+02
Symmetry B1G KE= 1.112083615252D-33
Symmetry B2G KE= 4.896533125530D+00
Symmetry B3G KE= 4.896533125530D+00
Symmetry AU KE= 1.943222809634D-34
Symmetry B1U KE= 6.901038814580D+01
Symmetry B2U KE= 3.611648813232D+00
Symmetry B3U KE= 3.611648813232D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -19.236589 29.029977
2 (SGU)--O -19.236582 29.022743
3 (SGG)--O -10.385293 15.880551
4 (SGG)--O -1.160986 2.769222
5 (SGU)--O -1.119644 2.869136
6 (SGG)--O -0.562333 2.764987
7 (SGU)--O -0.516550 2.613315
8 (PIU)--O -0.512772 1.805824
9 (PIU)--O -0.512772 1.805824
10 (PIG)--O -0.369969 2.448267
11 (PIG)--O -0.369969 2.448267
12 (PIU)--V 0.029924 2.456129
13 (PIU)--V 0.029924 2.456129
14 (SGG)--V 0.084341 2.148962
15 (SGU)--V 0.365752 1.362807
16 (PIU)--V 0.472605 1.795160
17 (PIU)--V 0.472605 1.795160
18 (SGG)--V 0.584357 3.149705
19 (SGU)--V 0.735259 2.772835
20 (SGG)--V 0.781542 2.084560
21 (PIG)--V 0.874195 3.317706
22 (PIG)--V 0.874195 3.317706
23 (SGU)--V 1.037762 4.935243
24 (PIU)--V 1.041662 3.356114
25 (PIU)--V 1.041662 3.356114
26 (SGG)--V 1.377433 2.382978
27 (DLTG)--V 1.393876 2.547129
28 (DLTG)--V 1.393876 2.547129
29 (PIG)--V 1.406412 2.843010
30 (PIG)--V 1.406412 2.843010
31 (DLTU)--V 1.726276 2.802535
32 (DLTU)--V 1.726276 2.802535
33 (SGU)--V 1.833533 3.297941
34 (DLTG)--V 2.027622 3.181293
35 (DLTG)--V 2.027622 3.181293
36 (PIU)--V 2.121073 3.544799
37 (PIU)--V 2.121073 3.544799
38 (SGG)--V 2.720783 5.052834
39 (SGU)--V 2.915239 5.333506
40 (PIG)--V 2.954025 4.366329
41 (PIG)--V 2.954025 4.366329
42 (SGG)--V 3.049336 6.409240
43 (SGG)--V 3.741717 10.026277
44 (SGG)--V 4.388964 10.733919
45 (SGU)--V 4.450017 12.284563
Total kinetic energy from orbitals= 1.869162268377D+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: co2 opt
Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99981 -10.27232
2 C 1 S Val( 2S) 0.67912 -0.15662
3 C 1 S Ryd( 4S) 0.00115 2.82314
4 C 1 S Ryd( 3S) 0.00003 1.43778
5 C 1 px Val( 2p) 0.76491 -0.15355
6 C 1 px Ryd( 3p) 0.00062 0.47311
7 C 1 py Val( 2p) 0.76491 -0.15355
8 C 1 py Ryd( 3p) 0.00062 0.47311
9 C 1 pz Val( 2p) 0.73450 0.14640
10 C 1 pz Ryd( 3p) 0.02564 0.51057
11 C 1 dxy Ryd( 3d) 0.00000 1.70045
12 C 1 dxz Ryd( 3d) 0.00325 2.71405
13 C 1 dyz Ryd( 3d) 0.00325 2.71405
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70045
15 C 1 dz2 Ryd( 3d) 0.00064 3.54864
16 O 2 S Cor( 1S) 1.99980 -18.97997 17 O 2 S Val( 2S) 1.72943 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70293 20 O 2 px Val( 2p) 1.60813 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60813 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54106 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84789 28 O 2 dyz Ryd( 3d) 0.00640 1.84789 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53591
31 O 3 S Cor( 1S) 1.99980 -18.97997 32 O 3 S Val( 2S) 1.72943 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86553 34 O 3 S Ryd( 4S) 0.00005 3.70293 35 O 3 px Val( 2p) 1.60813 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97111 37 O 3 py Val( 2p) 1.60813 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97111 39 O 3 pz Val( 2p) 1.54106 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84789 43 O 3 dyz Ryd( 3d) 0.00640 1.84789 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53591
WARNING: Population inversion found on atom C 1
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 1.02153 1.99981 2.94344 0.03521 4.97847
O 2 -0.51077 1.99980 6.48677 0.02420 8.51077
O 3 -0.51077 1.99980 6.48677 0.02420 8.51077
=======================================================================
* Total * 0.00000 5.99941 15.91698 0.08362 22.00000
Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% of 22) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 0.68)2p( 2.26)3p( 0.03)3d( 0.01)
O 2 [core]2S( 1.73)2p( 4.76)3d( 0.02)
O 3 [core]2S( 1.73)2p( 4.76)3d( 0.02)
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 21.16695 0.83305 3 4 0 4 2 2 0.89
2(2) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89
3(1) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89
4(2) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89
5(1) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89
6(2) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89
7(1) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89
8(2) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89
9(1) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89
10(2) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89
11(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89
-----------------------------------------------------------------------------
Structure accepted: RESONANCE keyword permits strongly delocalized structure
-------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16695 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79052 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83305 ( 3.787% of 22) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99862) BD ( 1) C 1 - O 2
( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.7047 0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 -0.7956 0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
2. (1.99891) BD ( 2) C 1 - O 2
( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.9983
-0.0285 0.0000 0.0000 0.0000 0.0000
0.0000 0.0512 0.0000 0.0000 0.0000
( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.9981
-0.0030 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0616 0.0000 0.0000 0.0000
3. (1.99891) BD ( 3) C 1 - O 2
( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9983 -0.0285 0.0000 0.0000
0.0000 0.0000 0.0512 0.0000 0.0000
( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 -0.0030 0.0000 0.0000
0.0000 0.0000 -0.0616 0.0000 0.0000
4. (1.99862) BD ( 1) C 1 - O 3
( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7047 -0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 0.7956 -0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
5. (1.99981) 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
6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
8. (1.97174) LP ( 1) O 2 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%)
-0.0005 0.7983 0.0110 0.0009 0.0000
0.0000 0.0000 0.0000 0.6018 0.0076
0.0000 0.0000 0.0000 0.0000 -0.0203
9. (1.97174) LP ( 1) O 3 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%)
-0.0005 0.7983 0.0110 0.0009 0.0000
0.0000 0.0000 0.0000 -0.6018 -0.0076
0.0000 0.0000 0.0000 0.0000 -0.0203
10. (1.61451) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%)
0.0000 0.0000 0.0000 0.0000 0.9980
0.0032 0.0000 0.0000 0.0000 0.0000
0.0000 0.0628 0.0000 0.0000 0.0000
11. (1.61451) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9980 0.0032 0.0000 0.0000
0.0000 0.0000 0.0628 0.0000 0.0000
12. (0.02328) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0821 0.9966
0.0000 0.0000 0.0000 0.0000 0.0000
13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%)
0.0000 0.0000 0.0000 0.0000 -0.0511
0.0015 0.0000 0.0000 0.0000 0.0000
0.0000 0.9987 0.0000 0.0000 0.0000
14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0511 0.0015 0.0000 0.0000
0.0000 0.0000 0.9987 0.0000 0.0000
15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%)
0.0000 -0.0156 0.8707 -0.0079 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.4915
16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%)
17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)
20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%)
22. (0.00121) RY*( 1) O 2 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%)
0.0000 0.0124 0.6351 -0.0913 0.0000
0.0000 0.0000 0.0000 -0.0139 -0.7550
0.0000 0.0000 0.0000 0.0000 0.1337
23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0085 0.9825 0.0000 0.0000
0.0000 0.0000 -0.1859 0.0000 0.0000
24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%)
0.0000 0.0000 0.0000 0.0000 -0.0085
0.9825 0.0000 0.0000 0.0000 0.0000
0.0000 -0.1859 0.0000 0.0000 0.0000
25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%)
26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%)
27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
31. (0.00000) RY*(10) O 2 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%)
32. (0.00121) RY*( 1) O 3 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%)
0.0000 0.0124 0.6351 -0.0913 0.0000
0.0000 0.0000 0.0000 0.0139 0.7550
0.0000 0.0000 0.0000 0.0000 0.1337
33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0148 0.9825 0.0000 0.0000
0.0000 0.0000 0.1855 0.0000 0.0000
34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%)
0.0000 0.0000 0.0000 0.0000 -0.0148
0.9825 0.0000 0.0000 0.0000 0.0000
0.0000 0.1855 0.0000 0.0000 0.0000
35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%)
36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%)
37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
41. (0.00000) RY*(10) O 3 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%)
42. (0.01618) BD*( 1) C 1 - O 2
( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.7047 0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 -0.7956 0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
43. (0.37908) BD*( 2) C 1 - O 2
( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.9983
-0.0285 0.0000 0.0000 0.0000 0.0000
0.0000 0.0512 0.0000 0.0000 0.0000
( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.9981
-0.0030 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0616 0.0000 0.0000 0.0000
44. (0.37908) BD*( 3) C 1 - O 2
( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9983 -0.0285 0.0000 0.0000
0.0000 0.0000 0.0512 0.0000 0.0000
( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 -0.0030 0.0000 0.0000
0.0000 0.0000 -0.0616 0.0000 0.0000
45. (0.01618) BD*( 1) C 1 - O 3
( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7047 -0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 0.7956 -0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
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
8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- --
9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- --
10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- --
11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- --
43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.71 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.71 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO2)
1. BD ( 1) C 1 - O 2 1.99862 -1.17478 45(g),32(v),12(g)
2. BD ( 2) C 1 - O 2 1.99891 -0.45742 43(g),34(v)
3. BD ( 3) C 1 - O 2 1.99891 -0.45742 44(g),33(v)
4. BD ( 1) C 1 - O 3 1.99862 -1.17478 42(g),22(v),12(g)
5. CR ( 1) C 1 1.99981 -10.27243
6. CR ( 1) O 2 1.99980 -18.98155 12(v),45(v)
7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v)
8. LP ( 1) O 2 1.97174 -0.78804 45(v),12(v),15(v),32(r)
16(v)
9. LP ( 1) O 3 1.97174 -0.78804 42(v),12(v),15(v),22(r)
16(v)
10. LP ( 2) O 3 1.61451 -0.32948 43(v),13(v),19(v),38(g)
28(r)
11. LP ( 3) O 3 1.61451 -0.32948 44(v),14(v),18(v),39(g)
29(r)
12. RY*( 1) C 1 0.02328 0.49479
13. RY*( 2) C 1 0.00525 2.70653
14. RY*( 3) C 1 0.00525 2.70653
15. RY*( 4) C 1 0.00154 3.42258
16. RY*( 5) C 1 0.00004 2.16117
17. RY*( 6) C 1 0.00000 1.70045
18. RY*( 7) C 1 0.00000 0.47748
19. RY*( 8) C 1 0.00000 0.47748
20. RY*( 9) C 1 0.00000 1.70045
21. RY*( 10) C 1 0.00000 2.21262
22. RY*( 1) O 2 0.00121 2.05972
23. RY*( 2) O 2 0.00116 1.04138
24. RY*( 3) O 2 0.00116 1.04138
25. RY*( 4) O 2 0.00009 2.33966
26. RY*( 5) O 2 0.00003 3.29632
27. RY*( 6) O 2 0.00000 1.72366
28. RY*( 7) O 2 0.00000 1.77963
29. RY*( 8) O 2 0.00000 1.77963
30. RY*( 9) O 2 0.00000 1.72366
31. RY*( 10) O 2 0.00000 1.52063
32. RY*( 1) O 3 0.00121 2.05972
33. RY*( 2) O 3 0.00109 1.04163
34. RY*( 3) O 3 0.00109 1.04163
35. RY*( 4) O 3 0.00009 2.33966
36. RY*( 5) O 3 0.00003 3.29632
37. RY*( 6) O 3 0.00000 1.72366
38. RY*( 7) O 3 0.00000 1.77963
39. RY*( 8) O 3 0.00000 1.77963
40. RY*( 9) O 3 0.00000 1.72366
41. RY*( 10) O 3 0.00000 1.52063
42. BD*( 1) C 1 - O 2 0.01618 0.64270
43. BD*( 2) C 1 - O 2 0.37908 -0.02221 19(g),13(g),28(g),24(g)
38(v)
44. BD*( 3) C 1 - O 2 0.37908 -0.02221 18(g),14(g),29(g),23(g)
39(v)
45. BD*( 1) C 1 - O 3 0.01618 0.64270
-------------------------------
Total Lewis 21.16695 ( 96.2134%)
Valence non-Lewis 0.79052 ( 3.5933%)
Rydberg non-Lewis 0.04253 ( 0.1933%)
-------------------------------
Total unit 1 22.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|C1O2|YC14518
|01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral
=grid=ultrafine pop=(full,nbo)||co2 opt||0,1|C,-4.55108356,0.29411764,
0.|O,-5.72023132,0.29411764,0.|O,-3.3819358,0.29411764,0.||Version=EM6
4W-G09RevD.01|State=1-SGG|HF=-188.5809395|RMSD=8.312e-009|RMSF=1.155e-
005|Dipole=0.,0.,0.|Quadrupole=-2.212371,1.1061855,1.1061855,0.,0.,0.|
PG=D*H [O(C1),C*(O1.O1)]||@
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 10:19:36 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\01503585CO2_OPT.chk" ------- co2 opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.55108356,0.29411764,0. O,0,-5.72023132,0.29411764,0. O,0,-3.3819358,0.29411764,0. Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1691 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.1691 calculate D2E/DX2 analytically !
! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically !
! A2 L(2,1,3,-3,-2) 180.0 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 -4.551084 0.294118 0.000000
2 8 0 -5.720231 0.294118 0.000000
3 8 0 -3.381936 0.294118 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.169148 0.000000
3 O 1.169148 2.338296 0.000000
Stoichiometry CO2
Framework group D*H[O(C),C*(O.O)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.169148
3 8 0 0.000000 0.000000 -1.169148
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
45 basis functions, 84 primitive gaussians, 45 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 57.9350917132 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5
Initial guess from the checkpoint file: "H:\1styearlab\01503585CO2_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
(SGG) (SGG) (SGU)
Keep R1 ints in memory in symmetry-blocked form, NReq=1434024.
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) = -188.580939450 A.U. after 1 cycles
NFock= 1 Conv=0.14D-08 -V/T= 2.0089
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 45
NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0
NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 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=111
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=1407035.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.63D+00 1.31D+00.
9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.76D-02 6.59D-02.
9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03.
9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04.
7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.01D-09 3.71D-05.
2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06.
1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 1.73D-14 5.11D-08.
InvSVY: IOpt=1 It= 1 EMax= 2.78D-16
Solved reduced A of dimension 55 with 9 vectors.
Isotropic polarizability for W= 0.000000 12.48 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
(PIU) (PIG) (PIG)
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
(SGG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964
Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997
Alpha occ. eigenvalues -- -0.36997
Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260
Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419
Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743
Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628
Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107
Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403
Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O
Eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964
1 1 C 1S -0.00014 0.00000 0.99281 -0.15674 0.00000
2 2S 0.00016 0.00000 0.04954 0.30205 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.00015 0.00000 0.00000 0.33640
6 3S -0.00536 0.00000 -0.00075 0.03943 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.00730 0.00000 0.00000 -0.01924
10 4XX -0.00005 0.00000 -0.01043 -0.02961 0.00000
11 4YY -0.00005 0.00000 -0.01043 -0.02961 0.00000
12 4ZZ -0.00321 0.00000 -0.00633 0.03058 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 0.70204 0.70182 -0.00027 -0.13476 -0.14689
17 2S 0.01855 0.01745 0.00010 0.29112 0.32541
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00165 -0.00082 0.00046 -0.12569 -0.13007
21 3S 0.00965 0.01429 -0.00324 0.26538 0.26982
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.00194 -0.00178 0.00294 -0.05385 -0.02205
25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533
26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533
27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721
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
31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689
32 2S 0.01855 -0.01745 0.00010 0.29112 -0.32541
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00165 -0.00082 -0.00046 0.12569 -0.13007
36 3S 0.00965 -0.01429 -0.00324 0.26538 -0.26982
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02205
40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533
41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533
42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
Eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997
1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000
2 2S -0.31498 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.40159 0.00000
4 2PY 0.00000 0.00000 0.40159 0.00000 0.00000
5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000
6 3S -0.18994 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.15836 0.00000
8 3PY 0.00000 0.00000 0.15836 0.00000 0.00000
9 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000
10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000
11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.02326 0.00000 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 0.05771
16 2 O 1S -0.09488 -0.07148 0.00000 0.00000 0.00000
17 2S 0.21186 0.15655 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.35185 0.00000
19 2PY 0.00000 0.00000 0.35185 0.00000 0.47252
20 2PZ 0.33048 0.39347 0.00000 0.00000 0.00000
21 3S 0.34266 0.29211 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.19266 0.00000
23 3PY 0.00000 0.00000 0.19266 0.00000 0.32790
24 3PZ 0.17281 0.18227 0.00000 0.00000 0.00000
25 4XX 0.00267 0.00221 0.00000 0.00000 0.00000
26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000
27 4ZZ -0.03347 -0.02426 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 -0.02883 0.00000
30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235
31 3 O 1S -0.09488 0.07148 0.00000 0.00000 0.00000
32 2S 0.21186 -0.15655 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.35185 0.00000
34 2PY 0.00000 0.00000 0.35185 0.00000 -0.47252
35 2PZ -0.33048 0.39347 0.00000 0.00000 0.00000
36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.19266 0.00000
38 3PY 0.00000 0.00000 0.19266 0.00000 -0.32790
39 3PZ -0.17281 0.18227 0.00000 0.00000 0.00000
40 4XX 0.00267 -0.00221 0.00000 0.00000 0.00000
41 4YY 0.00267 -0.00221 0.00000 0.00000 0.00000
42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.02883 0.00000
45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235
11 12 13 14 15
(PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.36997 0.02992 0.02992 0.08434 0.36575
1 1 C 1S 0.00000 0.00000 0.00000 -0.09954 0.00000
2 2S 0.00000 0.00000 0.00000 0.06383 0.00000
3 2PX 0.00000 0.60012 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.60012 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573
6 3S 0.00000 0.00000 0.00000 2.23071 0.00000
7 3PX 0.00000 0.59539 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.59539 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14241
10 4XX 0.00000 0.00000 0.00000 0.02106 0.00000
11 4YY 0.00000 0.00000 0.00000 0.02106 0.00000
12 4ZZ 0.00000 0.00000 0.00000 -0.04075 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.05771 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 0.00000 0.00000 0.07599 0.10254
17 2S 0.00000 0.00000 0.00000 -0.17467 -0.02539
18 2PX 0.47252 -0.37641 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 -0.37641 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.29820 -0.09506
21 3S 0.00000 0.00000 0.00000 -0.86811 -3.00090
22 3PX 0.32790 -0.39260 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 -0.39260 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.55871 0.87531
25 4XX 0.00000 0.00000 0.00000 0.02166 0.08160
26 4YY 0.00000 0.00000 0.00000 0.02166 0.08160
27 4ZZ 0.00000 0.00000 0.00000 -0.03125 0.00830
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ -0.02235 -0.01482 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.01482 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 0.00000 0.07599 -0.10254
32 2S 0.00000 0.00000 0.00000 -0.17467 0.02539
33 2PX -0.47252 -0.37641 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.37641 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 -0.29820 -0.09506
36 3S 0.00000 0.00000 0.00000 -0.86811 3.00090
37 3PX -0.32790 -0.39260 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.39260 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 -0.55871 0.87531
40 4XX 0.00000 0.00000 0.00000 0.02166 -0.08160
41 4YY 0.00000 0.00000 0.00000 0.02166 -0.08160
42 4ZZ 0.00000 0.00000 0.00000 -0.03125 -0.00830
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ -0.02235 0.01482 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.01482 0.00000 0.00000
16 17 18 19 20
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
Eigenvalues -- 0.47260 0.47260 0.58436 0.73526 0.78154
1 1 C 1S 0.00000 0.00000 0.12876 0.00000 0.05262
2 2S 0.00000 0.00000 -1.11260 0.00000 1.07547
3 2PX -0.92563 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.92563 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 1.09230 0.00000
6 3S 0.00000 0.00000 2.06606 0.00000 0.01656
7 3PX 1.31072 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 1.31072 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -0.19856 0.00000
10 4XX 0.00000 0.00000 -0.14985 0.00000 -0.01377
11 4YY 0.00000 0.00000 -0.14985 0.00000 -0.01377
12 4ZZ 0.00000 0.00000 0.30325 0.00000 0.34394
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 0.00000 -0.01046 0.04524 0.01437
17 2S 0.00000 0.00000 0.01192 -0.24989 -0.37801
18 2PX -0.11837 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.11837 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.37857 -0.01092 -0.32745
21 3S 0.00000 0.00000 -0.53665 -0.12028 0.25525
22 3PX -0.13964 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.13964 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.44922 0.86177 1.00499
25 4XX 0.00000 0.00000 0.04124 -0.09618 -0.12785
26 4YY 0.00000 0.00000 0.04124 -0.09618 -0.12785
27 4ZZ 0.00000 0.00000 -0.22603 0.05888 -0.19827
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.06166 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.06166 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 -0.01046 -0.04524 0.01437
32 2S 0.00000 0.00000 0.01192 0.24989 -0.37801
33 2PX -0.11837 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 -0.11837 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.37857 -0.01092 0.32745
36 3S 0.00000 0.00000 -0.53665 0.12028 0.25525
37 3PX -0.13964 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 -0.13964 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -0.44922 0.86177 -1.00499
40 4XX 0.00000 0.00000 0.04124 0.09618 -0.12785
41 4YY 0.00000 0.00000 0.04124 0.09618 -0.12785
42 4ZZ 0.00000 0.00000 -0.22603 -0.05888 -0.19827
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ -0.06166 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 -0.06166 0.00000 0.00000 0.00000
21 22 23 24 25
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.87419 0.87419 1.03776 1.04166 1.04166
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.18130 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.18130
5 2PZ 0.00000 0.00000 -0.55439 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 -1.05027 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 -1.05027
9 3PZ 0.00000 0.00000 -0.95288 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 -0.13256 0.00000 0.00000 0.00000
15 4YZ -0.13256 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00000 0.00000 -0.05033 0.00000 0.00000
17 2S 0.00000 0.00000 0.01927 0.00000 0.00000
18 2PX 0.00000 -0.64828 0.00000 -0.64334 0.00000
19 2PY -0.64828 0.00000 0.00000 0.00000 -0.64334
20 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000
21 3S 0.00000 0.00000 1.01725 0.00000 0.00000
22 3PX 0.00000 0.81151 0.00000 1.11583 0.00000
23 3PY 0.81151 0.00000 0.00000 0.00000 1.11583
24 3PZ 0.00000 0.00000 0.40424 0.00000 0.00000
25 4XX 0.00000 0.00000 -0.04198 0.00000 0.00000
26 4YY 0.00000 0.00000 -0.04198 0.00000 0.00000
27 4ZZ 0.00000 0.00000 -0.16281 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00753 0.00000 0.07428 0.00000
30 4YZ 0.00753 0.00000 0.00000 0.00000 0.07428
31 3 O 1S 0.00000 0.00000 0.05033 0.00000 0.00000
32 2S 0.00000 0.00000 -0.01927 0.00000 0.00000
33 2PX 0.00000 0.64828 0.00000 -0.64334 0.00000
34 2PY 0.64828 0.00000 0.00000 0.00000 -0.64334
35 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000
36 3S 0.00000 0.00000 -1.01725 0.00000 0.00000
37 3PX 0.00000 -0.81151 0.00000 1.11583 0.00000
38 3PY -0.81151 0.00000 0.00000 0.00000 1.11583
39 3PZ 0.00000 0.00000 0.40424 0.00000 0.00000
40 4XX 0.00000 0.00000 0.04198 0.00000 0.00000
41 4YY 0.00000 0.00000 0.04198 0.00000 0.00000
42 4ZZ 0.00000 0.00000 0.16281 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00753 0.00000 -0.07428 0.00000
45 4YZ 0.00753 0.00000 0.00000 0.00000 -0.07428
26 27 28 29 30
(SGG)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
Eigenvalues -- 1.37743 1.39388 1.39388 1.40641 1.40641
1 1 C 1S 0.05071 0.00000 0.00000 0.00000 0.00000
2 2S 0.39551 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 3.74175 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX -0.15673 0.00000 0.63516 0.00000 0.00000
11 4YY -0.15673 0.00000 -0.63516 0.00000 0.00000
12 4ZZ 0.30764 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.73342 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.53549 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.53549
16 2 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000
17 2S 1.15700 0.00000 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 -0.16928 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 -0.16928
20 2PZ -0.06842 0.00000 0.00000 0.00000 0.00000
21 3S -3.54062 0.00000 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 -0.04307 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 -0.04307
24 3PZ 1.36555 0.00000 0.00000 0.00000 0.00000
25 4XX 0.21083 0.00000 0.33573 0.00000 0.00000
26 4YY 0.21083 0.00000 -0.33573 0.00000 0.00000
27 4ZZ 0.39410 0.00000 0.00000 0.00000 0.00000
28 4XY 0.00000 0.38767 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.42462 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42462
31 3 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000
32 2S 1.15700 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.16928 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.16928
35 2PZ 0.06842 0.00000 0.00000 0.00000 0.00000
36 3S -3.54062 0.00000 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.04307 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.04307
39 3PZ -1.36555 0.00000 0.00000 0.00000 0.00000
40 4XX 0.21083 0.00000 0.33573 0.00000 0.00000
41 4YY 0.21083 0.00000 -0.33573 0.00000 0.00000
42 4ZZ 0.39410 0.00000 0.00000 0.00000 0.00000
43 4XY 0.00000 0.38767 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.42462 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42462
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 1.72628 1.72628 1.83353 2.02762 2.02762
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 -0.13823 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 -5.29408 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.61484 0.00000
11 4YY 0.00000 0.00000 0.00000 -0.61484 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.70996
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 0.00000 -0.07507 0.00000 0.00000
17 2S 0.00000 0.00000 -1.62891 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.11556 0.00000 0.00000
21 3S 0.00000 0.00000 6.04801 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 -1.40135 0.00000 0.00000
25 4XX 0.61250 0.00000 -0.16786 -0.52712 0.00000
26 4YY -0.61250 0.00000 -0.16786 0.52712 0.00000
27 4ZZ 0.00000 0.00000 -0.49338 0.00000 0.00000
28 4XY 0.00000 0.70725 0.00000 0.00000 -0.60867
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 0.00000 0.07507 0.00000 0.00000
32 2S 0.00000 0.00000 1.62891 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.11556 0.00000 0.00000
36 3S 0.00000 0.00000 -6.04801 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -1.40135 0.00000 0.00000
40 4XX -0.61250 0.00000 0.16786 -0.52712 0.00000
41 4YY 0.61250 0.00000 0.16786 0.52712 0.00000
42 4ZZ 0.00000 0.00000 0.49338 0.00000 0.00000
43 4XY 0.00000 -0.70725 0.00000 0.00000 -0.60867
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
Eigenvalues -- 2.12107 2.12107 2.72078 2.91524 2.95403
1 1 C 1S 0.00000 0.00000 -0.25543 0.00000 0.00000
2 2S 0.00000 0.00000 -0.87026 0.00000 0.00000
3 2PX 0.49400 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.49400 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 -1.80268 0.00000
6 3S 0.00000 0.00000 -1.15241 0.00000 0.00000
7 3PX 0.42166 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.42166 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 -1.75786 0.00000
10 4XX 0.00000 0.00000 -0.61717 0.00000 0.00000
11 4YY 0.00000 0.00000 -0.61717 0.00000 0.00000
12 4ZZ 0.00000 0.00000 -0.01629 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 1.31910
16 2 O 1S 0.00000 0.00000 0.00899 -0.03729 0.00000
17 2S 0.00000 0.00000 -0.86422 -0.65742 0.00000
18 2PX 0.13912 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.13912 0.00000 0.00000 -0.13712
20 2PZ 0.00000 0.00000 0.24945 -0.13546 0.00000
21 3S 0.00000 0.00000 1.61170 2.74965 0.00000
22 3PX -0.43489 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.43489 0.00000 0.00000 -0.30848
24 3PZ 0.00000 0.00000 -1.18932 -1.32458 0.00000
25 4XX 0.00000 0.00000 -0.29197 -0.48350 0.00000
26 4YY 0.00000 0.00000 -0.29197 -0.48350 0.00000
27 4ZZ 0.00000 0.00000 0.76073 0.97686 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.79183 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.79183 0.00000 0.00000 0.82875
31 3 O 1S 0.00000 0.00000 0.00899 0.03729 0.00000
32 2S 0.00000 0.00000 -0.86422 0.65742 0.00000
33 2PX 0.13912 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.13912 0.00000 0.00000 0.13712
35 2PZ 0.00000 0.00000 -0.24945 -0.13546 0.00000
36 3S 0.00000 0.00000 1.61170 -2.74965 0.00000
37 3PX -0.43489 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 -0.43489 0.00000 0.00000 0.30848
39 3PZ 0.00000 0.00000 1.18932 -1.32458 0.00000
40 4XX 0.00000 0.00000 -0.29197 0.48350 0.00000
41 4YY 0.00000 0.00000 -0.29197 0.48350 0.00000
42 4ZZ 0.00000 0.00000 0.76073 -0.97686 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ -0.79183 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 -0.79183 0.00000 0.00000 0.82875
41 42 43 44 45
(PIG)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V
Eigenvalues -- 2.95403 3.04934 3.74172 4.38896 4.45002
1 1 C 1S 0.00000 -0.06070 -0.02262 0.49991 0.00000
2 2S 0.00000 2.73194 -1.05556 -1.94941 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08607
6 3S 0.00000 1.52601 -3.10122 0.97246 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -5.54658
10 4XX 0.00000 -1.15803 0.20025 1.28365 0.00000
11 4YY 0.00000 -1.15803 0.20025 1.28365 0.00000
12 4ZZ 0.00000 1.07880 0.49002 3.22135 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 1.31910 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 -0.02674 -0.37999 0.05923 -0.48686
17 2S 0.00000 0.00177 -0.36235 -0.19942 -0.90102
18 2PX -0.13712 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.61122 0.27395 0.63027 0.20862
21 3S 0.00000 -1.02099 4.36403 -1.51072 8.34898
22 3PX -0.30848 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.87214 -1.19414 1.00147 -1.67024
25 4XX 0.00000 0.18450 -1.37319 0.34159 -1.60142
26 4YY 0.00000 0.18450 -1.37319 0.34159 -1.60142
27 4ZZ 0.00000 -1.15715 -0.94317 -0.57793 -1.44130
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.82875 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 O 1S 0.00000 -0.02674 -0.37999 0.05923 0.48686
32 2S 0.00000 0.00177 -0.36235 -0.19942 0.90102
33 2PX 0.13712 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 -0.61122 -0.27395 -0.63027 0.20862
36 3S 0.00000 -1.02099 4.36403 -1.51072 -8.34898
37 3PX 0.30848 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 -0.87214 1.19414 -1.00147 -1.67024
40 4XX 0.00000 0.18450 -1.37319 0.34159 1.60142
41 4YY 0.00000 0.18450 -1.37319 0.34159 1.60142
42 4ZZ 0.00000 -1.15715 -0.94317 -0.57793 1.44130
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.82875 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05707
2 2S -0.08153 0.38581
3 2PX 0.00000 0.00000 0.32254
4 2PY 0.00000 0.00000 0.00000 0.32254
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305
6 3S -0.06524 0.14340 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.12719 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12719 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01280
10 4XX -0.00816 -0.02654 0.00000 0.00000 0.00000
11 4YY -0.00816 -0.02654 0.00000 0.00000 0.00000
12 4ZZ -0.01587 0.00319 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 0.01583 -0.02145 0.00000 0.00000 -0.04883
17 2S -0.03375 0.04242 0.00000 0.00000 0.10897
18 2PX 0.00000 0.00000 0.28260 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.28260 0.00000
20 2PZ 0.12973 -0.28407 0.00000 0.00000 -0.36390
21 3S 0.00308 -0.05587 0.00000 0.00000 -0.02366
22 3PX 0.00000 0.00000 0.15474 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.15474 0.00000
24 3PZ 0.06947 -0.14111 0.00000 0.00000 -0.14286
25 4XX 0.00381 -0.00629 0.00000 0.00000 -0.00514
26 4YY 0.00381 -0.00629 0.00000 0.00000 -0.00514
27 4ZZ -0.01463 0.02818 0.00000 0.00000 0.02189
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02316 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02316 0.00000
31 3 O 1S 0.01583 -0.02145 0.00000 0.00000 0.04883
32 2S -0.03375 0.04242 0.00000 0.00000 -0.10897
33 2PX 0.00000 0.00000 0.28260 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.28260 0.00000
35 2PZ -0.12973 0.28407 0.00000 0.00000 -0.36390
36 3S 0.00308 -0.05587 0.00000 0.00000 0.02366
37 3PX 0.00000 0.00000 0.15474 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.15474 0.00000
39 3PZ -0.06947 0.14111 0.00000 0.00000 -0.14286
40 4XX 0.00381 -0.00629 0.00000 0.00000 0.00514
41 4YY 0.00381 -0.00629 0.00000 0.00000 0.00514
42 4ZZ -0.01463 0.02818 0.00000 0.00000 -0.02189
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.02316 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.02316 0.00000
6 7 8 9 10
6 3S 0.07533
7 3PX 0.00000 0.05016
8 3PY 0.00000 0.00000 0.05016
9 3PZ 0.00000 0.00000 0.00000 0.00085
10 4XX -0.00691 0.00000 0.00000 0.00000 0.00226
11 4YY -0.00691 0.00000 0.00000 0.00000 0.00226
12 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00112
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 0.01788 0.00000 0.00000 -0.00456 0.00562
17 2S -0.05772 0.00000 0.00000 -0.01284 -0.01212
18 2PX 0.00000 0.11144 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.11144 0.00000 0.00000
20 2PZ -0.13544 0.00000 0.00000 0.00486 0.01543
21 3S -0.10934 0.00000 0.00000 -0.01071 -0.00736
22 3PX 0.00000 0.06102 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.06102 0.00000 0.00000
24 3PZ -0.06988 0.00000 0.00000 0.00080 0.00731
25 4XX -0.00156 0.00000 0.00000 0.00029 0.00051
26 4YY -0.00156 0.00000 0.00000 0.00029 0.00051
27 4ZZ 0.01370 0.00000 0.00000 -0.00018 -0.00149
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00913 0.00000 0.00000
31 3 O 1S 0.01788 0.00000 0.00000 0.00456 0.00562
32 2S -0.05772 0.00000 0.00000 0.01284 -0.01212
33 2PX 0.00000 0.11144 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.11144 0.00000 0.00000
35 2PZ 0.13544 0.00000 0.00000 0.00486 -0.01543
36 3S -0.10934 0.00000 0.00000 0.01071 -0.00736
37 3PX 0.00000 0.06102 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.06102 0.00000 0.00000
39 3PZ 0.06988 0.00000 0.00000 0.00080 -0.00731
40 4XX -0.00156 0.00000 0.00000 -0.00029 0.00051
41 4YY -0.00156 0.00000 0.00000 -0.00029 0.00051
42 4ZZ 0.01370 0.00000 0.00000 0.00018 -0.00149
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00913 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00913 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00226
12 4ZZ -0.00112 0.00305
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00666
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666
16 2 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000
17 2S -0.01212 0.02754 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.05454 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.05454
20 2PZ 0.01543 0.00769 0.00000 0.00000 0.00000
21 3S -0.00736 0.03215 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.03785 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.03785
24 3PZ 0.00731 0.00472 0.00000 0.00000 0.00000
25 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000
26 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000
27 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258
31 3 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000
32 2S -0.01212 0.02754 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.05454 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05454
35 2PZ -0.01543 -0.00769 0.00000 0.00000 0.00000
36 3S -0.00736 0.03215 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.03785 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03785
39 3PZ -0.00731 -0.00472 0.00000 0.00000 0.00000
40 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000
41 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000
42 4ZZ -0.00149 -0.00079 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00258 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258
16 17 18 19 20
16 2 O 1S 2.07852
17 2S -0.18610 0.52136
18 2PX 0.00000 0.00000 0.69415
19 2PY 0.00000 0.00000 0.00000 0.69415
20 2PZ -0.05034 0.10530 0.00000 0.00000 0.59351
21 3S -0.22396 0.56762 0.00000 0.00000 0.31940
22 3PX 0.00000 0.00000 0.44545 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.44545 0.00000
24 3PZ -0.04308 0.08445 0.00000 0.00000 0.27694
25 4XX -0.01397 -0.00655 0.00000 0.00000 0.00685
26 4YY -0.01397 -0.00655 0.00000 0.00000 0.00685
27 4ZZ -0.00989 -0.01053 0.00000 0.00000 -0.04606
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.04141 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.04141 0.00000
31 3 O 1S 0.00156 0.00087 0.00000 0.00000 -0.01195
32 2S 0.00087 -0.00145 0.00000 0.00000 0.02827
33 2PX 0.00000 0.00000 -0.19894 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.19894 0.00000
35 2PZ 0.01195 -0.02827 0.00000 0.00000 0.09344
36 3S -0.02203 0.03250 0.00000 0.00000 0.00007
37 3PX 0.00000 0.00000 -0.17431 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.17431 0.00000
39 3PZ -0.00107 0.00086 0.00000 0.00000 0.02140
40 4XX 0.00089 -0.00057 0.00000 0.00000 0.00058
41 4YY 0.00089 -0.00057 0.00000 0.00000 0.00058
42 4ZZ 0.00405 -0.00431 0.00000 0.00000 -0.00414
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 -0.00084 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000
21 22 23 24 25
21 3S 0.69256
22 3PX 0.00000 0.28927
23 3PY 0.00000 0.00000 0.28927
24 3PZ 0.18433 0.00000 0.00000 0.13297
25 4XX -0.00413 0.00000 0.00000 0.00284 0.00034
26 4YY -0.00413 0.00000 0.00000 0.00284 0.00034
27 4ZZ -0.02716 0.00000 0.00000 -0.02198 -0.00042
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.02577 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.02577 0.00000 0.00000
31 3 O 1S -0.02203 0.00000 0.00000 0.00107 0.00089
32 2S 0.03250 0.00000 0.00000 -0.00086 -0.00057
33 2PX 0.00000 -0.17431 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.17431 0.00000 0.00000
35 2PZ -0.00007 0.00000 0.00000 0.02140 -0.00058
36 3S 0.05923 0.00000 0.00000 -0.00474 -0.00061
37 3PX 0.00000 -0.14081 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.14081 0.00000 0.00000
39 3PZ 0.00474 0.00000 0.00000 0.00187 -0.00071
40 4XX -0.00061 0.00000 0.00000 0.00071 0.00006
41 4YY -0.00061 0.00000 0.00000 0.00071 0.00006
42 4ZZ -0.00626 0.00000 0.00000 -0.00370 -0.00020
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00355 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00034
27 4ZZ -0.00042 0.00391
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00266
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
31 3 O 1S 0.00089 0.00405 0.00000 0.00000 0.00000
32 2S -0.00057 -0.00431 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00084 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00084
35 2PZ -0.00058 0.00414 0.00000 0.00000 0.00000
36 3S -0.00061 -0.00626 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00355 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00355
39 3PZ -0.00071 0.00370 0.00000 0.00000 0.00000
40 4XX 0.00006 -0.00020 0.00000 0.00000 0.00000
41 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000
42 4ZZ -0.00020 0.00121 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00066
31 32 33 34 35
31 3 O 1S 2.07852
32 2S -0.18610 0.52136
33 2PX 0.00000 0.00000 0.69415
34 2PY 0.00000 0.00000 0.00000 0.69415
35 2PZ 0.05034 -0.10530 0.00000 0.00000 0.59351
36 3S -0.22396 0.56762 0.00000 0.00000 -0.31940
37 3PX 0.00000 0.00000 0.44545 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.44545 0.00000
39 3PZ 0.04308 -0.08445 0.00000 0.00000 0.27694
40 4XX -0.01397 -0.00655 0.00000 0.00000 -0.00685
41 4YY -0.01397 -0.00655 0.00000 0.00000 -0.00685
42 4ZZ -0.00989 -0.01053 0.00000 0.00000 0.04606
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.04141 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.04141 0.00000
36 37 38 39 40
36 3S 0.69256
37 3PX 0.00000 0.28927
38 3PY 0.00000 0.00000 0.28927
39 3PZ -0.18433 0.00000 0.00000 0.13297
40 4XX -0.00413 0.00000 0.00000 -0.00284 0.00034
41 4YY -0.00413 0.00000 0.00000 -0.00284 0.00034
42 4ZZ -0.02716 0.00000 0.00000 0.02198 -0.00042
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.02577 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.02577 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00034
42 4ZZ -0.00042 0.00391
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00266
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05707
2 2S -0.01786 0.38581
3 2PX 0.00000 0.00000 0.32254
4 2PY 0.00000 0.00000 0.00000 0.32254
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305
6 3S -0.01202 0.11648 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.07247 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.07247 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00729
10 4XX -0.00065 -0.01885 0.00000 0.00000 0.00000
11 4YY -0.00065 -0.01885 0.00000 0.00000 0.00000
12 4ZZ -0.00126 0.00227 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 -0.00055 0.00000 0.00000 -0.00250
17 2S -0.00037 0.00826 0.00000 0.00000 0.03293
18 2PX 0.00000 0.00000 0.02930 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.02930 0.00000
20 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689
21 3S 0.00023 -0.02226 0.00000 0.00000 -0.00822
22 3PX 0.00000 0.00000 0.04681 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04681 0.00000
24 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587
25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108
26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108
27 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000
31 3 O 1S 0.00000 -0.00055 0.00000 0.00000 -0.00250
32 2S -0.00037 0.00826 0.00000 0.00000 0.03293
33 2PX 0.00000 0.00000 0.02930 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.02930 0.00000
35 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689
36 3S 0.00023 -0.02226 0.00000 0.00000 -0.00822
37 3PX 0.00000 0.00000 0.04681 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.04681 0.00000
39 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587
40 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108
41 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108
42 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000
6 7 8 9 10
6 3S 0.07533
7 3PX 0.00000 0.05016
8 3PY 0.00000 0.00000 0.05016
9 3PZ 0.00000 0.00000 0.00000 0.00085
10 4XX -0.00435 0.00000 0.00000 0.00000 0.00226
11 4YY -0.00435 0.00000 0.00000 0.00000 0.00075
12 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00037
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001
17 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077
18 2PX 0.00000 0.01833 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.01833 0.00000 0.00000
20 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130
21 3S -0.06322 0.00000 0.00000 -0.00691 -0.00192
22 3PX 0.00000 0.03433 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.03433 0.00000 0.00000
24 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327
25 4XX -0.00050 0.00000 0.00000 0.00014 0.00007
26 4YY -0.00050 0.00000 0.00000 0.00014 0.00002
27 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000
31 3 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001
32 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077
33 2PX 0.00000 0.01833 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.01833 0.00000 0.00000
35 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130
36 3S -0.06322 0.00000 0.00000 -0.00691 -0.00192
37 3PX 0.00000 0.03433 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.03433 0.00000 0.00000
39 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327
40 4XX -0.00050 0.00000 0.00000 0.00014 0.00007
41 4YY -0.00050 0.00000 0.00000 0.00014 0.00002
42 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00226
12 4ZZ -0.00037 0.00305
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00666
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666
16 2 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000
17 2S -0.00077 0.01068 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.01103 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.01103
20 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000
21 3S -0.00192 0.01397 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00991 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00991
24 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000
25 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000
26 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000
27 4ZZ -0.00035 -0.00039 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 0.00106 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106
31 3 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000
32 2S -0.00077 0.01068 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.01103 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.01103
35 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000
36 3S -0.00192 0.01397 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00991 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00991
39 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000
40 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000
41 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000
42 4ZZ -0.00035 -0.00039 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106
16 17 18 19 20
16 2 O 1S 2.07852
17 2S -0.04349 0.52136
18 2PX 0.00000 0.00000 0.69415
19 2PY 0.00000 0.00000 0.00000 0.69415
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351
21 3S -0.03746 0.43346 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.22340 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.22340 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889
25 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000
26 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000
27 4ZZ -0.00033 -0.00576 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
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000
35 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005
36 3S -0.00002 0.00041 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.00127 0.00000
39 3PZ 0.00000 0.00004 0.00000 0.00000 -0.00115
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00002
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.69256
22 3PX 0.00000 0.28927
23 3PY 0.00000 0.00000 0.28927
24 3PZ 0.00000 0.00000 0.00000 0.13297
25 4XX -0.00288 0.00000 0.00000 0.00000 0.00034
26 4YY -0.00288 0.00000 0.00000 0.00000 0.00011
27 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014
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
31 3 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000
32 2S 0.00041 0.00000 0.00000 0.00004 0.00000
33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 -0.00115 0.00000
36 3S 0.00424 0.00000 0.00000 0.00078 -0.00001
37 3PX 0.00000 -0.01009 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.01009 0.00000 0.00000
39 3PZ 0.00078 0.00000 0.00000 -0.00057 -0.00003
40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000
41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000
42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00034
27 4ZZ -0.00014 0.00391
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00266
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000
36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010
39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000
40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3 O 1S 2.07852
32 2S -0.04349 0.52136
33 2PX 0.00000 0.00000 0.69415
34 2PY 0.00000 0.00000 0.00000 0.69415
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351
36 3S -0.03746 0.43346 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.22340 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.22340 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889
40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000
41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000
42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 0.69256
37 3PX 0.00000 0.28927
38 3PY 0.00000 0.00000 0.28927
39 3PZ 0.00000 0.00000 0.00000 0.13297
40 4XX -0.00288 0.00000 0.00000 0.00000 0.00034
41 4YY -0.00288 0.00000 0.00000 0.00000 0.00011
42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014
43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4YY 0.00034
42 4ZZ -0.00014 0.00391
43 4XY 0.00000 0.00000 0.00000
44 4XZ 0.00000 0.00000 0.00000 0.00266
45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266
Gross orbital populations:
1
1 1 C 1S 1.99231
2 2S 0.73498
3 2PX 0.56027
4 2PY 0.56027
5 2PZ 0.81167
6 3S 0.12849
7 3PX 0.23113
8 3PY 0.23113
9 3PZ -0.03346
10 4XX -0.03621
11 4YY -0.03621
12 4ZZ 0.03480
13 4XY 0.00000
14 4XZ 0.05067
15 4YZ 0.05067
16 2 O 1S 1.99248
17 2S 0.92522
18 2PX 0.97495
19 2PY 0.97495
20 2PZ 0.91240
21 3S 0.97863
22 3PX 0.59227
23 3PY 0.59227
24 3PZ 0.40702
25 4XX -0.00903
26 4YY -0.00903
27 4ZZ 0.00411
28 4XY 0.00000
29 4XZ 0.01174
30 4YZ 0.01174
31 3 O 1S 1.99248
32 2S 0.92522
33 2PX 0.97495
34 2PY 0.97495
35 2PZ 0.91240
36 3S 0.97863
37 3PX 0.59227
38 3PY 0.59227
39 3PZ 0.40702
40 4XX -0.00903
41 4YY -0.00903
42 4ZZ 0.00411
43 4XY 0.00000
44 4XZ 0.01174
45 4YZ 0.01174
Condensed to atoms (all electrons):
1 2 3
1 C 4.105503 0.587513 0.587513
2 O 0.587513 7.793866 -0.021644
3 O 0.587513 -0.021644 7.793866
Mulliken charges:
1
1 C 0.719470
2 O -0.359735
3 O -0.359735
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.719470
2 O -0.359735
3 O -0.359735
APT charges:
1
1 C 1.086394
2 O -0.543197
3 O -0.543197
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 1.086394
2 O -0.543197
3 O -0.543197
Electronic spatial extent (au): <R**2>= 113.6509
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.4508 YY= -14.4508 ZZ= -18.9143
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4879 YY= 1.4879 ZZ= -2.9757
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.793509171320D+01 E-N=-5.588922803541D+02 KE= 1.869162272749D+02
Symmetry AG KE= 1.008894749159D+02
Symmetry B1G KE= 1.112083584084D-33
Symmetry B2G KE= 4.896533175164D+00
Symmetry B3G KE= 4.896533175164D+00
Symmetry AU KE= 1.943222651056D-34
Symmetry B1U KE= 6.901038826211D+01
Symmetry B2U KE= 3.611648873272D+00
Symmetry B3U KE= 3.611648873272D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -19.236589 29.029977
2 (SGU)--O -19.236582 29.022743
3 (SGG)--O -10.385293 15.880551
4 (SGG)--O -1.160986 2.769222
5 (SGU)--O -1.119644 2.869136
6 (SGG)--O -0.562333 2.764987
7 (SGU)--O -0.516550 2.613315
8 (PIU)--O -0.512772 1.805824
9 (PIU)--O -0.512772 1.805824
10 (PIG)--O -0.369969 2.448267
11 (PIG)--O -0.369969 2.448267
12 (PIU)--V 0.029924 2.456129
13 (PIU)--V 0.029924 2.456129
14 (SGG)--V 0.084341 2.148962
15 (SGU)--V 0.365752 1.362807
16 (PIU)--V 0.472605 1.795160
17 (PIU)--V 0.472605 1.795160
18 (SGG)--V 0.584357 3.149705
19 (SGU)--V 0.735259 2.772835
20 (SGG)--V 0.781542 2.084560
21 (PIG)--V 0.874194 3.317706
22 (PIG)--V 0.874194 3.317706
23 (SGU)--V 1.037762 4.935243
24 (PIU)--V 1.041662 3.356114
25 (PIU)--V 1.041662 3.356114
26 (SGG)--V 1.377433 2.382978
27 (DLTG)--V 1.393876 2.547129
28 (DLTG)--V 1.393876 2.547129
29 (PIG)--V 1.406412 2.843010
30 (PIG)--V 1.406412 2.843010
31 (DLTU)--V 1.726276 2.802535
32 (DLTU)--V 1.726276 2.802535
33 (SGU)--V 1.833533 3.297941
34 (DLTG)--V 2.027622 3.181293
35 (DLTG)--V 2.027622 3.181293
36 (PIU)--V 2.121073 3.544799
37 (PIU)--V 2.121073 3.544799
38 (SGG)--V 2.720783 5.052833
39 (SGU)--V 2.915239 5.333506
40 (PIG)--V 2.954025 4.366329
41 (PIG)--V 2.954025 4.366329
42 (SGG)--V 3.049336 6.409240
43 (SGG)--V 3.741717 10.026277
44 (SGG)--V 4.388964 10.733919
45 (SGU)--V 4.450017 12.284563
Total kinetic energy from orbitals= 1.869162272749D+02
Exact polarizability: 7.688 0.000 7.688 0.000 0.000 22.075
Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.778
******************************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: co2 opt
Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99981 -10.27232
2 C 1 S Val( 2S) 0.67912 -0.15662
3 C 1 S Ryd( 4S) 0.00115 2.82314
4 C 1 S Ryd( 3S) 0.00003 1.43778
5 C 1 px Val( 2p) 0.76491 -0.15355
6 C 1 px Ryd( 3p) 0.00062 0.47311
7 C 1 py Val( 2p) 0.76491 -0.15355
8 C 1 py Ryd( 3p) 0.00062 0.47311
9 C 1 pz Val( 2p) 0.73450 0.14640
10 C 1 pz Ryd( 3p) 0.02564 0.51057
11 C 1 dxy Ryd( 3d) 0.00000 1.70045
12 C 1 dxz Ryd( 3d) 0.00325 2.71405
13 C 1 dyz Ryd( 3d) 0.00325 2.71405
14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70045
15 C 1 dz2 Ryd( 3d) 0.00064 3.54864
16 O 2 S Cor( 1S) 1.99980 -18.97997 17 O 2 S Val( 2S) 1.72943 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70293 20 O 2 px Val( 2p) 1.60813 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60813 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54106 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84789 28 O 2 dyz Ryd( 3d) 0.00640 1.84789 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53591
31 O 3 S Cor( 1S) 1.99980 -18.97997 32 O 3 S Val( 2S) 1.72943 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86553 34 O 3 S Ryd( 4S) 0.00005 3.70293 35 O 3 px Val( 2p) 1.60813 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97111 37 O 3 py Val( 2p) 1.60813 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97111 39 O 3 pz Val( 2p) 1.54106 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84789 43 O 3 dyz Ryd( 3d) 0.00640 1.84789 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53591
WARNING: Population inversion found on atom C 1
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 1.02153 1.99981 2.94344 0.03521 4.97847
O 2 -0.51077 1.99980 6.48677 0.02420 8.51077
O 3 -0.51077 1.99980 6.48677 0.02420 8.51077
=======================================================================
* Total * 0.00000 5.99941 15.91698 0.08362 22.00000
Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% of 22) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 0.68)2p( 2.26)3p( 0.03)3d( 0.01)
O 2 [core]2S( 1.73)2p( 4.76)3d( 0.02)
O 3 [core]2S( 1.73)2p( 4.76)3d( 0.02)
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 21.16695 0.83305 3 4 0 4 2 2 0.89
2(2) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89
3(1) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89
4(2) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89
5(1) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89
6(2) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89
7(1) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89
8(2) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89
9(1) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89
10(2) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89
11(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89
-----------------------------------------------------------------------------
Structure accepted: RESONANCE keyword permits strongly delocalized structure
-------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16695 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79052 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83305 ( 3.787% of 22) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99862) BD ( 1) C 1 - O 2
( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.7047 0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 -0.7956 0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
2. (1.99891) BD ( 2) C 1 - O 2
( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.9983
-0.0285 0.0000 0.0000 0.0000 0.0000
0.0000 0.0512 0.0000 0.0000 0.0000
( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.9981
-0.0030 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0616 0.0000 0.0000 0.0000
3. (1.99891) BD ( 3) C 1 - O 2
( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9983 -0.0285 0.0000 0.0000
0.0000 0.0000 0.0512 0.0000 0.0000
( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 -0.0030 0.0000 0.0000
0.0000 0.0000 -0.0616 0.0000 0.0000
4. (1.99862) BD ( 1) C 1 - O 3
( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7047 -0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 0.7956 -0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
5. (1.99981) 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
6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%)
1.0000 0.0004 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0003 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
8. (1.97174) LP ( 1) O 2 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%)
-0.0005 0.7983 0.0110 0.0009 0.0000
0.0000 0.0000 0.0000 0.6018 0.0076
0.0000 0.0000 0.0000 0.0000 -0.0203
9. (1.97174) LP ( 1) O 3 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%)
-0.0005 0.7983 0.0110 0.0009 0.0000
0.0000 0.0000 0.0000 -0.6018 -0.0076
0.0000 0.0000 0.0000 0.0000 -0.0203
10. (1.61451) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%)
0.0000 0.0000 0.0000 0.0000 0.9980
0.0032 0.0000 0.0000 0.0000 0.0000
0.0000 0.0628 0.0000 0.0000 0.0000
11. (1.61451) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9980 0.0032 0.0000 0.0000
0.0000 0.0000 0.0628 0.0000 0.0000
12. (0.02328) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0821 0.9966
0.0000 0.0000 0.0000 0.0000 0.0000
13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%)
0.0000 0.0000 0.0000 0.0000 -0.0511
0.0015 0.0000 0.0000 0.0000 0.0000
0.0000 0.9987 0.0000 0.0000 0.0000
14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0511 0.0015 0.0000 0.0000
0.0000 0.0000 0.9987 0.0000 0.0000
15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%)
0.0000 -0.0156 0.8707 -0.0079 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.4915
16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%)
17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)
20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%)
22. (0.00121) RY*( 1) O 2 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%)
0.0000 0.0124 0.6351 -0.0913 0.0000
0.0000 0.0000 0.0000 -0.0139 -0.7550
0.0000 0.0000 0.0000 0.0000 0.1337
23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0085 0.9825 0.0000 0.0000
0.0000 0.0000 -0.1859 0.0000 0.0000
24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%)
0.0000 0.0000 0.0000 0.0000 -0.0085
0.9825 0.0000 0.0000 0.0000 0.0000
0.0000 -0.1859 0.0000 0.0000 0.0000
25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%)
26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%)
27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
31. (0.00000) RY*(10) O 2 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%)
32. (0.00121) RY*( 1) O 3 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%)
0.0000 0.0124 0.6351 -0.0913 0.0000
0.0000 0.0000 0.0000 0.0139 0.7550
0.0000 0.0000 0.0000 0.0000 0.1337
33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0148 0.9825 0.0000 0.0000
0.0000 0.0000 0.1855 0.0000 0.0000
34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%)
0.0000 0.0000 0.0000 0.0000 -0.0148
0.9825 0.0000 0.0000 0.0000 0.0000
0.0000 0.1855 0.0000 0.0000 0.0000
35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%)
36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%)
37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%)
40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
41. (0.00000) RY*(10) O 3 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%)
42. (0.01618) BD*( 1) C 1 - O 2
( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.7047 0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 -0.7956 0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
43. (0.37908) BD*( 2) C 1 - O 2
( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.9983
-0.0285 0.0000 0.0000 0.0000 0.0000
0.0000 0.0512 0.0000 0.0000 0.0000
( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.9981
-0.0030 0.0000 0.0000 0.0000 0.0000
0.0000 -0.0616 0.0000 0.0000 0.0000
44. (0.37908) BD*( 3) C 1 - O 2
( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9983 -0.0285 0.0000 0.0000
0.0000 0.0000 0.0512 0.0000 0.0000
( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 -0.0030 0.0000 0.0000
0.0000 0.0000 -0.0616 0.0000 0.0000
45. (0.01618) BD*( 1) C 1 - O 3
( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%)
-0.0001 0.7069 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 -0.7047 -0.0580
0.0000 0.0000 0.0000 0.0000 0.0158
( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%)
0.0000 0.6016 -0.0217 -0.0022 0.0000
0.0000 0.0000 0.0000 0.7956 -0.0182
0.0000 0.0000 0.0000 0.0000 0.0658
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
8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- --
9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- --
10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- --
11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- --
43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0
44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.71 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.71 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CO2)
1. BD ( 1) C 1 - O 2 1.99862 -1.17478 45(g),32(v),12(g)
2. BD ( 2) C 1 - O 2 1.99891 -0.45742 43(g),34(v)
3. BD ( 3) C 1 - O 2 1.99891 -0.45742 44(g),33(v)
4. BD ( 1) C 1 - O 3 1.99862 -1.17478 42(g),22(v),12(g)
5. CR ( 1) C 1 1.99981 -10.27243
6. CR ( 1) O 2 1.99980 -18.98155 12(v),45(v)
7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v)
8. LP ( 1) O 2 1.97174 -0.78804 45(v),12(v),15(v),32(r)
16(v)
9. LP ( 1) O 3 1.97174 -0.78804 42(v),12(v),15(v),22(r)
16(v)
10. LP ( 2) O 3 1.61451 -0.32948 43(v),13(v),19(v),38(g)
28(r)
11. LP ( 3) O 3 1.61451 -0.32948 44(v),14(v),18(v),39(g)
29(r)
12. RY*( 1) C 1 0.02328 0.49479
13. RY*( 2) C 1 0.00525 2.70653
14. RY*( 3) C 1 0.00525 2.70653
15. RY*( 4) C 1 0.00154 3.42258
16. RY*( 5) C 1 0.00004 2.16117
17. RY*( 6) C 1 0.00000 1.70045
18. RY*( 7) C 1 0.00000 0.47748
19. RY*( 8) C 1 0.00000 0.47748
20. RY*( 9) C 1 0.00000 1.70045
21. RY*( 10) C 1 0.00000 2.21262
22. RY*( 1) O 2 0.00121 2.05972
23. RY*( 2) O 2 0.00116 1.04138
24. RY*( 3) O 2 0.00116 1.04138
25. RY*( 4) O 2 0.00009 2.33966
26. RY*( 5) O 2 0.00003 3.29632
27. RY*( 6) O 2 0.00000 1.72366
28. RY*( 7) O 2 0.00000 1.77963
29. RY*( 8) O 2 0.00000 1.77963
30. RY*( 9) O 2 0.00000 1.72366
31. RY*( 10) O 2 0.00000 1.52063
32. RY*( 1) O 3 0.00121 2.05972
33. RY*( 2) O 3 0.00109 1.04163
34. RY*( 3) O 3 0.00109 1.04163
35. RY*( 4) O 3 0.00009 2.33966
36. RY*( 5) O 3 0.00003 3.29632
37. RY*( 6) O 3 0.00000 1.72366
38. RY*( 7) O 3 0.00000 1.77963
39. RY*( 8) O 3 0.00000 1.77963
40. RY*( 9) O 3 0.00000 1.72366
41. RY*( 10) O 3 0.00000 1.52063
42. BD*( 1) C 1 - O 2 0.01618 0.64270
43. BD*( 2) C 1 - O 2 0.37908 -0.02221 19(g),13(g),28(g),24(g)
38(v)
44. BD*( 3) C 1 - O 2 0.37908 -0.02221 18(g),14(g),29(g),23(g)
39(v)
45. BD*( 1) C 1 - O 3 0.01618 0.64270
-------------------------------
Total Lewis 21.16695 ( 96.2134%)
Valence non-Lewis 0.79052 ( 3.5933%)
Rydberg non-Lewis 0.04253 ( 0.1933%)
-------------------------------
Total unit 1 22.00000 (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 --- -4.4563 -4.4563 0.0020 0.0020 0.0022 639.9909
Low frequencies --- 639.9909 1372.0765 2436.3733
Diagonal vibrational polarizability:
2.0183088 2.0183088 2.4746074
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 2 3
PIU PIU SGG
Frequencies -- 639.9909 639.9909 1372.0765
Red. masses -- 12.8774 12.8774 15.9949
Frc consts -- 3.1076 3.1076 17.7414
IR Inten -- 30.7186 30.7186 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.88 0.00 0.88 0.00 0.00 0.00 0.00 0.00
2 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 0.71
3 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 -0.71
4
SGU
Frequencies -- 2436.3733
Red. masses -- 12.8774
Frc consts -- 45.0365
IR Inten -- 545.8344
Atom AN X Y Z
1 6 0.00 0.00 0.88
2 8 0.00 0.00 -0.33
3 8 0.00 0.00 -0.33
-------------------
- 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
Atom 3 has atomic number 8 and mass 15.99491
Molecular mass: 43.98983 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 0.00000 156.15233 156.15233
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 2.
Rotational temperature (Kelvin) 0.55468
Rotational constant (GHZ): 11.557568
Zero-point vibrational energy 30435.6 (Joules/Mol)
7.27428 (Kcal/Mol)
Vibrational temperatures: 920.80 920.80 1974.11 3505.39
(Kelvin)
Zero-point correction= 0.011592 (Hartree/Particle)
Thermal correction to Energy= 0.014240
Thermal correction to Enthalpy= 0.015184
Thermal correction to Gibbs Free Energy= -0.009126
Sum of electronic and zero-point Energies= -188.569347
Sum of electronic and thermal Energies= -188.566700
Sum of electronic and thermal Enthalpies= -188.565756
Sum of electronic and thermal Free Energies= -188.590066
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 8.936 6.983 51.165
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 37.270
Rotational 0.592 1.987 13.103
Vibrational 7.454 2.015 0.792
Q Log10(Q) Ln(Q)
Total Bot 0.157715D+05 4.197872 9.665958
Total V=0 0.338804D+10 9.529949 21.943518
Vib (Bot) 0.511708D-05 -5.290978 -12.182926
Vib (V=0) 0.109926D+01 0.041099 0.094634
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.114679D+08 7.059484 16.255062
Rotational 0.268761D+03 2.429366 5.593822
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 0.000000000
2 8 -0.000024482 0.000000000 0.000000000
3 8 0.000024482 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000024482 RMS 0.000011541
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000024482 RMS 0.000017311
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 R2 A1 A2
R1 1.05984
R2 0.07970 1.05984
A1 0.00000 0.00000 0.16509
A2 0.00000 0.00000 0.00000 0.16509
ITU= 0
Eigenvalues --- 0.16509 0.16509 0.98014 1.13954
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.99D-14 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939
R2 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939
A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000024 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000021 0.001800 YES
RMS Displacement 0.000015 0.001200 YES
Predicted change in Energy=-5.259645D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1691 -DE/DX = 0.0 !
! R2 R(1,3) 1.1691 -DE/DX = 0.0 !
! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 !
! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|C1O2|YC14518 |01-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||co2 opt||0,1|C,-4.55108356,0.29411764,0.|O,-5.720231 32,0.29411764,0.|O,-3.3819358,0.29411764,0.||Version=EM64W-G09RevD.01| State=1-SGG|HF=-188.5809395|RMSD=1.364e-009|RMSF=1.154e-005|ZeroPoint= 0.0115923|Thermal=0.0142397|Dipole=0.,0.,0.|DipoleDeriv=2.2104223,0.,0 .,0.,0.5243797,0.,0.,0.,0.5243797,-1.1052111,0.,0.,0.,-0.2621898,0.,0. ,0.,-0.2621898,-1.1052111,0.,0.,0.,-0.2621898,0.,0.,0.,-0.2621898|Pola r=22.0748881,0.,7.6884663,0.,0.,7.6884663|PG=D*H [O(C1),C*(O1.O1)]|NIm ag=0||1.96028857,0.,0.13526327,0.,0.,0.13526327,-0.98014428,0.,0.,1.05 984272,0.,-0.06763164,0.,0.,0.03380981,0.,0.,-0.06763164,0.,0.,0.03380 981,-0.98014428,0.,0.,-0.07969844,0.,0.,1.05984272,0.,-0.06763164,0.,0 .,0.03382183,0.,0.,0.03380981,0.,0.,-0.06763164,0.,0.,0.03382183,0.,0. ,0.03380981||0.,0.,0.,0.00002448,0.,0.,-0.00002448,0.,0.|||@
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 10:20:06 2019.