|
|
1Entering Gaussian System, Link 0=/usr/apps/g92/g92
Initial command:
/usr/apps/g92/l1.exe /disk2/tmp/g92-11689.int-inp -scrdir /disk2/tmp
1Entering Link 1 = /usr/apps/g92/l1.exe PID= 11691.
Copyright (c) 1992, Gaussian, Inc.
All Rights Reserved.
This work is based on 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 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 DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
Cite this work as:
Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks,
M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman,
B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle,
R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley,
C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker,
J. J. P. Stewart, and J. A. Pople, Gaussian, Inc.,
Pittsburgh PA, 1992.
*************************************
Gaussian 92: SGI-G92RevC 18-Jul-1992
8-Jan-1993
*************************************
%Chk=/usr/people/gauss/chk/2dm
-----------------------------------------------
#N UHF/6-31G* guess=(read) gfprint pop=reg test
-----------------------------------------------
1/29=10000/1;
2/12=2/2;
3/5=1,6=6,7=1,11=2,24=1,25=20,30=1/1,2,3,11,20;
4/5=1,7=2/1;
5/5=1/2;
6/19=1,28=1/1;
99/5=1,9=1/99;
----------------------------------------------------------------------
Diazomethan Radikalkation linear (UHF 6-31G(D) State=2-A' HF=-147.4919
637 S2=0.801 S2A=0.751)
----------------------------------------------------------------------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2
C1
N1 C1 rn1
H1 C1 rh1 N1 a1
H2 C1 rh2 N1 a2 H1 180. 0
X1 N1 1. C1 90. H1 0. 0
N2 N1 rn2 X1 alpha C1 180. 0
Variables:
rn1 1.35855
rn2 1.20306
rh1 1.07742
rh2 1.0807
a1 117.16334
a2 121.56612
alpha 155.38912
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 C
2 2 N 1 1.358552( 1)
3 3 H 1 1.077422( 2) 2 117.163( 6)
4 4 H 1 1.080697( 3) 2 121.566( 7) 3 180.000( 10) 0
5 X 2 1.000000( 4) 1 90.000( 8) 3 0.000( 11) 0
6 5 N 2 1.203065( 5) 5 155.389( 9) 1 180.000( 12) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.000000 0.000000 0.000000
2 7 0.000000 0.000000 1.358552
3 1 0.958591 0.000000 -0.491874
4 1 -0.920793 0.000000 -0.565725
5 -1 1.000000 0.000000 1.358552
6 7 -1.093775 0.000000 1.859573
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 N 1.358552 0.000000
3 H 1.077422 2.083980 0.000000
4 H 1.080697 2.133238 1.880835 0.000000
5 X 1.686910 1.000000 1.850889 2.718877 0.000000
6 N 2.157395 1.203065 3.121139 2.431459 2.152885
6
6 N 0.000000
Interatomic angles:
N2-C1-H3=117.1633 N2-C1-H4=121.5661 H3-C1-H4=121.2705
C1-N2-X5= 90. C1-N2-N6=114.6109 X5-N2-N6=155.3891
STOICHIOMETRY CH2N2(1+,2)
FRAMEWORK GROUP CS[SG(CH2N2)]
DEG. OF FREEDOM 7
FULL POINT GROUP CS NOP 2
LARGEST ABELIAN SUBGROUP CS NOP 2
LARGEST CONCISE ABELIAN SUBGROUP C1 NOP 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.911573 -0.491217 0.000000
2 7 0.000000 0.516106 0.000000
3 1 1.952379 -0.212722 0.000000
4 1 0.608429 -1.528526 0.000000
5 7 -1.147178 0.153686 0.000000
----------------------------------------------------------
Rotational constants (GHZ): 82.2648941 14.1950515 12.1061069
Isotopes: C-12,N-14,H-1,H-1,N-14
Standard basis: 6-31G(D) (S, S=P, 6D, 7F)
***********************************************************************************************************************************
* ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS *
***********************************************************************************************************************************
* * FUNCTION SHELL SCALE * *
* ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF *
***********************************************************************************************************************************
* C 1.72262 -0.92826 0.00000 *
+ 1 S 1.00
+ 0.304752D+040.183474D-020.000000D+000.000000D+000.000000D+00
* 0.457370D+030.140373D-010.000000D+000.000000D+000.000000D+00*
* 0.103949D+030.688426D-010.000000D+000.000000D+000.000000D+00*
* 0.292102D+020.232184D+000.000000D+000.000000D+000.000000D+00*
* 0.928666D+010.467941D+000.000000D+000.000000D+000.000000D+00*
* 0.316393D+010.362312D+000.000000D+000.000000D+000.000000D+00*
* 2- 5 SP 1.00 *
+ 0.786827D+01-.119332D+000.689991D-010.000000D+000.000000D+00
* 0.188129D+01-.160854D+000.316424D+000.000000D+000.000000D+00*
* 0.544249D+000.114346D+010.744308D+000.000000D+000.000000D+00*
* 6- 9 SP 1.00 *
+ 0.168714D+000.100000D+010.100000D+010.000000D+000.000000D+00
* 10- 15 6D 1.00 *
+ 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* N 0.00000 0.97530 0.00000 *
+ 16 S 1.00
+ 0.417351D+040.183477D-020.000000D+000.000000D+000.000000D+00
* 0.627458D+030.139946D-010.000000D+000.000000D+000.000000D+00*
* 0.142902D+030.685866D-010.000000D+000.000000D+000.000000D+00*
* 0.402343D+020.232241D+000.000000D+000.000000D+000.000000D+00*
* 0.128202D+020.469070D+000.000000D+000.000000D+000.000000D+00*
* 0.439044D+010.360455D+000.000000D+000.000000D+000.000000D+00*
* 17- 20 SP 1.00 *
+ 0.116264D+02-.114961D+000.675797D-010.000000D+000.000000D+00
* 0.271628D+01-.169117D+000.323907D+000.000000D+000.000000D+00*
* 0.772218D+000.114585D+010.740895D+000.000000D+000.000000D+00*
* 21- 24 SP 1.00 *
+ 0.212031D+000.100000D+010.100000D+010.000000D+000.000000D+00
* 25- 30 6D 1.00 *
+ 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* H 3.68946 -0.40199 0.00000 *
+ 31 S 1.00
+ 0.187311D+020.334946D-010.000000D+000.000000D+000.000000D+00
* 0.282539D+010.234727D+000.000000D+000.000000D+000.000000D+00*
* 0.640122D+000.813757D+000.000000D+000.000000D+000.000000D+00*
* 32 S 1.00 *
+ 0.161278D+000.100000D+010.000000D+000.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* H 1.14976 -2.88849 0.00000 *
+ 33 S 1.00
+ 0.187311D+020.334946D-010.000000D+000.000000D+000.000000D+00
* 0.282539D+010.234727D+000.000000D+000.000000D+000.000000D+00*
* 0.640122D+000.813757D+000.000000D+000.000000D+000.000000D+00*
* 34 S 1.00 *
+ 0.161278D+000.100000D+010.000000D+000.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* N -2.16785 0.29043 0.00000 *
+ 35 S 1.00
+ 0.417351D+040.183477D-020.000000D+000.000000D+000.000000D+00
* 0.627458D+030.139946D-010.000000D+000.000000D+000.000000D+00*
* 0.142902D+030.685866D-010.000000D+000.000000D+000.000000D+00*
* 0.402343D+020.232241D+000.000000D+000.000000D+000.000000D+00*
* 0.128202D+020.469070D+000.000000D+000.000000D+000.000000D+00*
* 0.439044D+010.360455D+000.000000D+000.000000D+000.000000D+00*
* 36- 39 SP 1.00 *
+ 0.116264D+02-.114961D+000.675797D-010.000000D+000.000000D+00
* 0.271628D+01-.169117D+000.323907D+000.000000D+000.000000D+00*
* 0.772218D+000.114585D+010.740895D+000.000000D+000.000000D+00*
* 40- 43 SP 1.00 *
+ 0.212031D+000.100000D+010.100000D+010.000000D+000.000000D+00
* 44- 49 6D 1.00 *
+ 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00
***********************************************************************************************************************************
THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF A' SYMMETRY.
THERE ARE 12 SYMMETRY ADAPTED BASIS FUNCTIONS OF A" SYMMETRY.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
49 basis functions 92 primitive gaussians
11 alpha electrons 10 beta electrons
nuclear repulsion energy 60.6051097441 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 5.113D-03
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Out2e will use a cutoff of 1.00D-10
Standard cutoffs selected in Shell.
70186 integrals produced for a total of 70186.
SHELL: FMTGEN WAS CALLED 20165 TIMES.
Enter DskHGP, NBasis= 49.
Generating unsorted Raff 2 combos
Use symmetry via Dacre-Elder procedure.
NGot= 2000000 Memory for HGP= 1858928 Memory for Sort= 0.
Out2e will use a cutoff of 1.00D-10
328856 integrals produced for a total of 399042.
Initial guess read from the checkpoint file:
/usr/people/gauss/chk/2dm.chk
Guess basis functions will be translated to current atomic coordinates.
INITIAL GUESS ORBITAL SYMMETRIES.
ALPHA ORBITALS
OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A')
VIRTUAL (A") (A") (A') (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A") (A') (A') (A') (A') (A") (A") (A")
BETA ORBITALS
OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
(A") (A") (A') (A') (A') (A') (A") (A") (A")
of initial guess= 0.7900
Alpha deviation from unit magnitude is 6.44D-15 for orbital 34.
Alpha deviation from orthogonality is 8.11D-15 for orbitals 44 31.
Beta deviation from unit magnitude is 3.77D-15 for orbital 32.
Beta deviation from orthogonality is 7.24D-15 for orbitals 44 17.
Using DIIS extrapolation.
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Unsorted integral processing.
Two-electron integral symmetry used by symmetrizing Fock matrices.
IEnd= 272193 IEndB= 272193 NGot= 2000000 MDV= 1989951
LenX= 1727807
SCF DONE: E(UHF) = -147.491963709 A.U. AFTER 19 CYCLES
CONVG = 0.5310D-08 -V/T = 2.0021
S**2 = 0.8010
KE= 1.471868684934D+02 PE=-4.598255481479D+02 EE= 1.045416062015D+02
Annihilation of the first spin contaminant:
S**2 BEFORE ANNIHILATION 0.8010, AFTER 0.7510
Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
ORBITAL SYMMETRIES.
ALPHA ORBITALS
OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A")
(A')
VIRTUAL (A") (A") (A') (A') (A') (A') (A") (A') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A") (A') (A") (A') (A") (A') (A') (A') (A")
(A') (A') (A") (A') (A') (A') (A') (A')
BETA ORBITALS
OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A')
VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A') (A") (A") (A") (A') (A') (A") (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A') (A')
THE ELECTRONIC STATE IS 2-A'.
Alpha eigenvalues -- -16.00415 -15.93684 -11.69971 -1.73740 -1.37020
Alpha eigenvalues -- -1.12327 -1.03007 -0.96825 -0.87945 -0.85669
Alpha eigenvalues -- -0.70567 -0.30589 -0.08846 0.00394 0.04758
Alpha eigenvalues -- 0.09977 0.31333 0.45552 0.47313 0.50815
Alpha eigenvalues -- 0.54265 0.59873 0.65101 0.66301 0.71251
Alpha eigenvalues -- 0.77899 0.79244 0.85717 0.92819 1.01085
Alpha eigenvalues -- 1.18813 1.30436 1.40633 1.60120 1.62016
Alpha eigenvalues -- 1.69809 1.70624 1.99046 2.03975 2.16367
Alpha eigenvalues -- 2.32980 2.42323 2.54426 2.58503 2.87287
Alpha eigenvalues -- 2.92761 3.53617 3.87925 4.16128
Beta eigenvalues -- -15.96717 -15.93716 -11.69548 -1.69388 -1.32770
Beta eigenvalues -- -1.09341 -0.98548 -0.90223 -0.85177 -0.78948
Beta eigenvalues -- -0.28225 -0.14048 -0.07472 0.01499 0.05138
Beta eigenvalues -- 0.10075 0.33830 0.45392 0.47966 0.53338
Beta eigenvalues -- 0.54637 0.67384 0.67449 0.68261 0.77560
Beta eigenvalues -- 0.78109 0.80407 0.86035 0.94702 1.02882
Beta eigenvalues -- 1.20076 1.30976 1.41435 1.63337 1.64566
Beta eigenvalues -- 1.78037 1.78567 1.99945 2.06270 2.18452
Beta eigenvalues -- 2.33625 2.43732 2.56329 2.59250 2.89223
Beta eigenvalues -- 2.94657 3.57394 3.88635 4.16465
Alpha Molecular Orbital Coefficients
1 2 3 4 5
(A') (A') (A') (A') (A')
EIGENVALUES -- -16.00415 -15.93684 -11.69971 -1.73740 -1.37020
1 1 C 1S 0.00000 0.00002 0.99578 -0.05323 -0.16208
2 2S -0.00018 0.00045 0.02626 0.11438 0.35822
3 2PX 0.00004 -0.00009 -0.00080 -0.07165 -0.06029
4 2PY 0.00007 0.00009 0.00072 0.05340 0.09647
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00003 0.00184 -0.00833 0.00214 0.22739
7 3PX -0.00048 -0.00078 -0.00004 0.02008 -0.00145
8 3PY -0.00036 0.00008 0.00031 -0.01332 -0.00697
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 XX 0.00007 -0.00029 -0.00131 0.00980 0.01299
11 YY 0.00012 -0.00036 -0.00134 0.00528 0.01836
12 ZZ -0.00002 -0.00008 -0.00280 -0.00751 -0.02093
13 XY -0.00005 0.00023 -0.00032 -0.01298 -0.00893
14 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.01200 0.99505 -0.00030 -0.15581 -0.05390
17 2S 0.00059 0.02478 0.00021 0.32632 0.11773
18 2PX 0.00025 -0.00085 -0.00001 -0.12293 0.27280
19 2PY 0.00007 -0.00209 0.00008 -0.09787 -0.09426
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3S 0.00037 -0.00295 0.00006 0.23462 0.15879
22 3PX 0.00059 0.00024 0.00013 -0.00314 0.06211
23 3PY 0.00020 0.00174 0.00067 -0.04965 -0.03831
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 XX -0.00114 -0.00260 -0.00051 0.01860 -0.01239
26 YY -0.00025 -0.00295 -0.00047 0.00252 0.01807
27 ZZ 0.00005 -0.00356 0.00012 -0.01407 -0.00308
28 XY -0.00032 0.00021 0.00024 0.01015 -0.02655
29 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S 0.00005 -0.00001 -0.00016 0.01321 0.09741
32 2S 0.00025 0.00004 0.00182 -0.00619 0.00940
33 4 H 1S -0.00010 -0.00011 -0.00010 0.02002 0.08367
34 2S -0.00024 -0.00041 0.00198 -0.00189 -0.00047
35 5 N 1S 0.99470 -0.01234 -0.00002 -0.14500 0.11142
36 2S 0.02566 -0.00014 -0.00013 0.33315 -0.26992
37 2PX 0.00257 -0.00017 0.00012 0.17892 -0.02961
38 2PY 0.00080 -0.00003 0.00007 0.04415 -0.07197
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S 0.00022 0.00120 0.00097 0.19466 -0.24726
41 3PX -0.00069 0.00031 0.00065 0.04156 -0.02535
42 3PY -0.00010 -0.00010 -0.00024 0.00690 -0.01862
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 XX -0.00317 -0.00064 0.00020 0.02359 0.00323
45 YY -0.00323 -0.00008 -0.00006 -0.00015 -0.00942
46 ZZ -0.00445 0.00016 -0.00005 -0.01400 0.00674
47 XY 0.00009 -0.00016 -0.00003 0.00664 -0.00581
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A') (A') (A') (A') (A")
EIGENVALUES -- -1.12327 -1.03007 -0.96825 -0.87945 -0.85669
1 1 C 1S 0.09901 -0.02234 0.00653 0.00641 0.00000
2 2S -0.21358 0.04474 -0.00533 -0.01681 0.00000
3 2PX -0.14737 0.36050 0.05973 0.28810 0.00000
4 2PY 0.27711 0.07999 0.31989 0.13995 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14977
6 3S -0.27624 0.07970 -0.02326 -0.01499 0.00000
7 3PX -0.01525 0.15519 0.03412 0.15405 0.00000
8 3PY 0.07903 0.06156 0.12924 0.08491 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07943
10 XX -0.01158 0.01162 0.00812 0.03335 0.00000
11 YY -0.00821 -0.00694 -0.01355 -0.02932 0.00000
12 ZZ 0.00772 0.00050 -0.00059 0.00006 0.00000
13 XY -0.03088 0.01522 -0.01362 0.00502 0.00000
14 XZ 0.00000 0.00000 0.00000 0.00000 -0.01922
15 YZ 0.00000 0.00000 0.00000 0.00000 0.01498
16 2 N 1S -0.10893 -0.03211 0.03629 0.02327 0.00000
17 2S 0.24164 0.08213 -0.08427 -0.05769 0.00000
18 2PX 0.11338 -0.02117 0.25082 -0.22927 0.00000
19 2PY 0.04696 0.29171 -0.07889 -0.19491 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42371
21 3S 0.38217 0.10950 -0.15261 -0.07927 0.00000
22 3PX 0.02150 -0.01164 0.09980 -0.14270 0.00000
23 3PY -0.01029 0.12223 -0.02114 -0.12134 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27401
25 XX -0.00257 0.02261 -0.00121 0.00262 0.00000
26 YY -0.00216 -0.02785 0.00693 0.00359 0.00000
27 ZZ -0.00390 0.00619 0.00202 -0.00794 0.00000
28 XY -0.00919 -0.00806 -0.00967 0.02808 0.00000
29 XZ 0.00000 0.00000 0.00000 0.00000 -0.02507
30 YZ 0.00000 0.00000 0.00000 0.00000 -0.03551
31 3 H 1S -0.12159 0.19570 0.06367 0.18134 0.00000
32 2S -0.03855 0.04992 0.01888 0.08194 0.00000
33 4 H 1S -0.18752 -0.06250 -0.17191 -0.13769 0.00000
34 2S -0.04827 -0.01015 -0.06589 -0.06633 0.00000
35 5 N 1S 0.08885 -0.00487 -0.09643 0.03142 0.00000
36 2S -0.21192 0.01575 0.22253 -0.07329 0.00000
37 2PX 0.10766 -0.09992 -0.31668 0.40247 0.00000
38 2PY 0.07414 0.34187 -0.26779 -0.24718 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.38659
40 3S -0.31904 0.00570 0.41330 -0.20348 0.00000
41 3PX -0.00450 -0.04879 -0.08746 0.16544 0.00000
42 3PY 0.02565 0.14563 -0.11616 -0.15084 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.21781
44 XX 0.01567 -0.01346 -0.03089 0.03374 0.00000
45 YY -0.00835 0.00960 0.00897 -0.01900 0.00000
46 ZZ 0.00326 0.00189 0.00271 -0.00703 0.00000
47 XY 0.01249 0.02189 -0.03040 -0.00215 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.04836
49 YZ 0.00000 0.00000 0.00000 0.00000 0.01006
11 12 13 14 15
(A') (A") (A") (A') (A')
EIGENVALUES -- -0.70567 -0.30589 -0.08846 0.00394 0.04758
1 1 C 1S -0.04183 0.00000 0.00000 -0.11299 0.00207
2 2S 0.12627 0.00000 0.00000 0.19600 -0.03064
3 2PX -0.14330 0.00000 0.00000 0.13311 -0.31836
4 2PY 0.19330 0.00000 0.00000 -0.19400 -0.26456
5 2PZ 0.00000 0.44977 -0.24343 0.00000 0.00000
6 3S 0.10431 0.00000 0.00000 1.74389 0.04480
7 3PX -0.02843 0.00000 0.00000 0.46136 -1.26011
8 3PY 0.06848 0.00000 0.00000 -0.64718 -0.82416
9 3PZ 0.00000 0.48878 -0.50547 0.00000 0.00000
10 XX 0.01649 0.00000 0.00000 -0.00904 0.02370
11 YY -0.01708 0.00000 0.00000 -0.01061 -0.02494
12 ZZ -0.00116 0.00000 0.00000 0.00771 -0.00030
13 XY -0.01327 0.00000 0.00000 -0.01089 0.00504
14 XZ 0.00000 -0.00495 -0.01757 0.00000 0.00000
15 YZ 0.00000 0.00839 0.03085 0.00000 0.00000
16 2 N 1S 0.06634 0.00000 0.00000 -0.00996 -0.00176
17 2S -0.15010 0.00000 0.00000 0.00165 0.00257
18 2PX -0.07683 0.00000 0.00000 -0.02402 -0.04118
19 2PY -0.42986 0.00000 0.00000 0.06349 0.05901
20 2PZ 0.00000 0.07555 0.45831 0.00000 0.00000
21 3S -0.31172 0.00000 0.00000 0.31136 -0.13178
22 3PX -0.08132 0.00000 0.00000 -0.02693 0.05893
23 3PY -0.31065 0.00000 0.00000 -0.01333 0.28086
24 3PZ 0.00000 0.05422 0.68420 0.00000 0.00000
25 XX 0.01200 0.00000 0.00000 -0.01023 -0.03664
26 YY 0.01416 0.00000 0.00000 -0.00041 0.01813
27 ZZ -0.01063 0.00000 0.00000 0.00005 0.00677
28 XY -0.02409 0.00000 0.00000 -0.00328 -0.00296
29 XZ 0.00000 0.03629 0.00919 0.00000 0.00000
30 YZ 0.00000 -0.01282 -0.00586 0.00000 0.00000
31 3 H 1S 0.00816 0.00000 0.00000 -0.07526 0.07284
32 2S -0.01358 0.00000 0.00000 -1.26273 1.83384
33 4 H 1S -0.07176 0.00000 0.00000 -0.08744 -0.05942
34 2S -0.09542 0.00000 0.00000 -1.55771 -1.53840
35 5 N 1S -0.00527 0.00000 0.00000 -0.00247 0.01950
36 2S 0.03689 0.00000 0.00000 0.02126 -0.06761
37 2PX -0.06348 0.00000 0.00000 -0.01793 -0.08290
38 2PY 0.50707 0.00000 0.00000 -0.09550 -0.02138
39 2PZ 0.00000 -0.36158 -0.34872 0.00000 0.00000
40 3S -0.07136 0.00000 0.00000 -0.07234 -0.00048
41 3PX -0.08406 0.00000 0.00000 -0.04676 -0.04557
42 3PY 0.33517 0.00000 0.00000 -0.06032 0.03317
43 3PZ 0.00000 -0.32297 -0.50511 0.00000 0.00000
44 XX 0.00818 0.00000 0.00000 0.00414 0.00424
45 YY 0.00021 0.00000 0.00000 -0.00031 0.00004
46 ZZ -0.00014 0.00000 0.00000 0.00589 -0.00232
47 XY 0.00194 0.00000 0.00000 0.00697 0.00004
48 XZ 0.00000 -0.01188 0.01136 0.00000 0.00000
49 YZ 0.00000 -0.00716 0.01219 0.00000 0.00000
16
(A')
EIGENVALUES -- 0.09977
1 1 C 1S 0.08290
2 2S -0.02911
3 2PX 0.02842
4 2PY -0.12962
5 2PZ 0.00000
6 3S -2.03727
7 3PX 1.23276
8 3PY -1.53846
9 3PZ 0.00000
10 XX -0.00189
11 YY 0.01170
12 ZZ -0.00746
13 XY -0.04406
14 XZ 0.00000
15 YZ 0.00000
16 2 N 1S -0.11238
17 2S 0.12318
18 2PX 0.16437
19 2PY -0.21472
20 2PZ 0.00000
21 3S 2.58541
22 3PX 0.65986
23 3PY -1.09969
24 3PZ 0.00000
25 XX -0.02486
26 YY 0.00185
27 ZZ -0.03690
28 XY -0.01081
29 XZ 0.00000
30 YZ 0.00000
31 3 H 1S -0.02686
32 2S 0.22725
33 4 H 1S -0.00164
34 2S -0.21526
35 5 N 1S 0.00310
36 2S 0.04116
37 2PX -0.10227
38 2PY -0.03767
39 2PZ 0.00000
40 3S -0.33165
41 3PX -0.35684
42 3PY 0.10227
43 3PZ 0.00000
44 XX 0.02511
45 YY -0.00693
46 ZZ 0.00994
47 XY 0.00066
48 XZ 0.00000
49 YZ 0.00000
Beta Molecular Orbital Coefficients.
1 2 3 4 5
(A') (A') (A') (A') (A')
EIGENVALUES -- -15.96717 -15.93716 -11.69548 -1.69388 -1.32770
1 1 C 1S -0.00001 0.00002 0.99578 -0.06452 -0.16759
2 2S -0.00021 0.00039 0.02625 0.13049 0.35876
3 2PX 0.00003 -0.00005 -0.00070 -0.07559 -0.01116
4 2PY 0.00010 0.00006 0.00065 0.05952 0.06365
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00039 0.00180 -0.00834 0.01539 0.26480
7 3PX -0.00084 -0.00077 0.00000 0.01944 0.00012
8 3PY -0.00034 0.00005 0.00025 -0.01161 -0.00784
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 XX 0.00009 -0.00028 -0.00149 0.01044 0.01127
11 YY 0.00012 -0.00036 -0.00145 0.00678 0.01943
12 ZZ -0.00005 -0.00006 -0.00266 -0.00726 -0.01708
13 XY -0.00007 0.00025 -0.00016 -0.01327 -0.00159
14 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.02803 0.99465 -0.00030 -0.17104 -0.02073
17 2S 0.00080 0.02506 0.00024 0.35981 0.04464
18 2PX 0.00049 -0.00094 0.00003 -0.11208 0.30265
19 2PY 0.00013 -0.00225 0.00012 -0.11655 -0.08214
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3S 0.00017 -0.00275 0.00020 0.30424 0.06412
22 3PX 0.00046 0.00024 0.00017 -0.01556 0.08560
23 3PY 0.00044 0.00171 0.00063 -0.06396 -0.03089
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 XX -0.00125 -0.00266 -0.00050 0.01661 -0.01294
26 YY -0.00025 -0.00329 -0.00048 0.00163 0.01414
27 ZZ -0.00005 -0.00345 0.00013 -0.01201 0.00235
28 XY -0.00038 0.00009 0.00025 0.00623 -0.02853
29 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S 0.00006 -0.00002 -0.00014 0.01755 0.11720
32 2S 0.00039 0.00005 0.00180 -0.00628 0.01525
33 4 H 1S -0.00015 -0.00011 -0.00010 0.02416 0.09710
34 2S -0.00030 -0.00042 0.00194 -0.00166 0.00440
35 5 N 1S 0.99538 -0.02842 -0.00002 -0.11796 0.10168
36 2S 0.02146 -0.00044 -0.00014 0.25650 -0.23391
37 2PX 0.00259 -0.00018 0.00013 0.18127 -0.08886
38 2PY 0.00073 -0.00014 0.00001 0.03790 -0.04771
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S -0.00098 0.00122 0.00099 0.11668 -0.18345
41 3PX -0.00064 0.00034 0.00067 0.02620 -0.02595
42 3PY -0.00007 -0.00012 -0.00026 0.00350 -0.00533
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 XX -0.00118 -0.00059 0.00020 0.03486 -0.01329
45 YY -0.00312 -0.00001 -0.00006 -0.01464 0.00694
46 ZZ -0.00287 0.00015 -0.00006 -0.00879 0.00234
47 XY 0.00070 -0.00025 -0.00004 0.01356 -0.01571
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A') (A') (A') (A") (A')
EIGENVALUES -- -1.09341 -0.98548 -0.90223 -0.85177 -0.78948
1 1 C 1S 0.08203 -0.00683 -0.00458 0.00000 0.00856
2 2S -0.17933 0.01805 0.01348 0.00000 -0.02643
3 2PX -0.15580 0.43315 -0.08757 0.00000 -0.09192
4 2PY 0.33598 0.20962 0.18658 0.00000 -0.18322
5 2PZ 0.00000 0.00000 0.00000 0.19952 0.00000
6 3S -0.25098 0.05590 -0.00599 0.00000 0.02263
7 3PX -0.01817 0.20685 -0.04644 0.00000 -0.05959
8 3PY 0.10186 0.13270 0.06535 0.00000 -0.05999
9 3PZ 0.00000 0.00000 0.00000 0.11079 0.00000
10 XX -0.01001 0.02207 0.00118 0.00000 -0.03769
11 YY -0.00667 -0.02115 -0.00465 0.00000 0.03241
12 ZZ 0.00545 0.00077 -0.00102 0.00000 0.00175
13 XY -0.03406 0.01128 -0.01173 0.00000 0.00585
14 XZ 0.00000 0.00000 0.00000 -0.02253 0.00000
15 YZ 0.00000 0.00000 0.00000 0.01972 0.00000
16 2 N 1S -0.09156 -0.01243 0.05518 0.00000 -0.06342
17 2S 0.20161 0.03098 -0.13743 0.00000 0.13760
18 2PX 0.21318 -0.03039 0.23917 0.00000 0.18169
19 2PY -0.01102 0.20575 -0.15688 0.00000 0.44322
20 2PZ 0.00000 0.00000 0.00000 0.49144 0.00000
21 3S 0.31884 0.04364 -0.19698 0.00000 0.27807
22 3PX 0.06325 -0.04534 0.10447 0.00000 0.09230
23 3PY -0.02958 0.09571 -0.07328 0.00000 0.28812
24 3PZ 0.00000 0.00000 0.00000 0.32332 0.00000
25 XX -0.00465 0.02358 -0.00902 0.00000 0.00786
26 YY -0.00228 -0.02635 0.01666 0.00000 -0.03084
27 ZZ 0.00096 0.00546 -0.00227 0.00000 0.01750
28 XY -0.01944 -0.00403 -0.00750 0.00000 -0.03164
29 XZ 0.00000 0.00000 0.00000 -0.01626 0.00000
30 YZ 0.00000 0.00000 0.00000 -0.04350 0.00000
31 3 H 1S -0.10944 0.24597 -0.01639 0.00000 -0.11762
32 2S -0.03983 0.06782 -0.00182 0.00000 -0.08423
33 4 H 1S -0.20201 -0.15493 -0.08081 0.00000 0.13788
34 2S -0.05382 -0.04221 -0.04032 0.00000 0.10845
35 5 N 1S 0.08453 -0.03391 -0.12359 0.00000 -0.01684
36 2S -0.19495 0.07543 0.27781 0.00000 0.02682
37 2PX 0.02843 -0.05279 -0.37720 0.00000 -0.29463
38 2PY 0.01516 0.06529 -0.19369 0.00000 0.08918
39 2PZ 0.00000 0.00000 0.00000 0.25778 0.00000
40 3S -0.25573 0.08883 0.49165 0.00000 0.12774
41 3PX -0.01215 -0.02619 -0.14544 0.00000 -0.14465
42 3PY 0.01141 0.01654 -0.08963 0.00000 0.06233
43 3PZ 0.00000 0.00000 0.00000 0.13788 0.00000
44 XX -0.00079 -0.00919 -0.01729 0.00000 -0.03094
45 YY 0.00646 0.00135 -0.01173 0.00000 0.01393
46 ZZ -0.00110 0.00181 0.01113 0.00000 0.00817
47 XY -0.00360 0.01230 -0.01958 0.00000 0.01862
48 XZ 0.00000 0.00000 0.00000 0.04015 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00779 0.00000
11 12 13 14 15
(A") (A') (A") (A') (A')
EIGENVALUES -- -0.28225 -0.14048 -0.07472 0.01499 0.05138
1 1 C 1S 0.00000 -0.07040 0.00000 -0.09932 -0.00426
2 2S 0.00000 0.18631 0.00000 0.15031 -0.02819
3 2PX 0.00000 -0.14133 0.00000 0.18957 -0.30979
4 2PY 0.00000 0.08967 0.00000 -0.21229 -0.26949
5 2PZ 0.46500 0.00000 -0.18678 0.00000 0.00000
6 3S 0.00000 0.51963 0.00000 1.67564 0.17870
7 3PX 0.00000 0.02864 0.00000 0.50814 -1.28820
8 3PY 0.00000 -0.02164 0.00000 -0.64185 -0.81549
9 3PZ 0.53761 0.00000 -0.43468 0.00000 0.00000
10 XX 0.00000 -0.00499 0.00000 -0.00891 0.02004
11 YY 0.00000 -0.00517 0.00000 -0.01020 -0.02261
12 ZZ 0.00000 0.00903 0.00000 0.00602 0.00024
13 XY 0.00000 -0.00222 0.00000 -0.01239 0.00519
14 XZ 0.00218 0.00000 -0.01554 0.00000 0.00000
15 YZ 0.00169 0.00000 0.03168 0.00000 0.00000
16 2 N 1S 0.00000 0.03919 0.00000 -0.01803 0.00065
17 2S 0.00000 -0.07614 0.00000 0.01608 -0.00299
18 2PX 0.00000 -0.06777 0.00000 -0.00031 -0.03349
19 2PY 0.00000 -0.17538 0.00000 0.08958 0.07243
20 2PZ -0.06694 0.00000 0.42323 0.00000 0.00000
21 3S 0.00000 -0.17932 0.00000 0.34068 -0.20375
22 3PX 0.00000 -0.14823 0.00000 0.03394 0.05558
23 3PY 0.00000 -0.23552 0.00000 0.03606 0.32629
24 3PZ -0.09177 0.00000 0.63051 0.00000 0.00000
25 XX 0.00000 0.02149 0.00000 -0.01419 -0.03550
26 YY 0.00000 0.00468 0.00000 -0.00329 0.01528
27 ZZ 0.00000 -0.00815 0.00000 0.00308 0.00888
28 XY 0.00000 -0.03715 0.00000 0.00597 -0.00453
29 XZ 0.04052 0.00000 0.01957 0.00000 0.00000
30 YZ -0.00679 0.00000 -0.00763 0.00000 0.00000
31 3 H 1S 0.00000 -0.03652 0.00000 -0.07223 0.06565
32 2S 0.00000 -0.28682 0.00000 -1.29997 1.78472
33 4 H 1S 0.00000 -0.01999 0.00000 -0.08919 -0.05981
34 2S 0.00000 -0.34563 0.00000 -1.47538 -1.60547
35 5 N 1S 0.00000 -0.00573 0.00000 -0.00199 0.01984
36 2S 0.00000 0.03596 0.00000 0.01171 -0.06684
37 2PX 0.00000 -0.12886 0.00000 0.01173 -0.07572
38 2PY 0.00000 0.46144 0.00000 -0.17334 -0.02807
39 2PZ -0.32270 0.00000 -0.40358 0.00000 0.00000
40 3S 0.00000 -0.13336 0.00000 -0.00695 0.02076
41 3PX 0.00000 -0.22849 0.00000 0.03512 -0.02035
42 3PY 0.00000 0.54906 0.00000 -0.21444 0.02330
43 3PZ -0.30001 0.00000 -0.61145 0.00000 0.00000
44 XX 0.00000 -0.00399 0.00000 0.00505 0.00092
45 YY 0.00000 0.00869 0.00000 -0.00184 0.00256
46 ZZ 0.00000 0.00607 0.00000 0.00288 -0.00361
47 XY 0.00000 0.01623 0.00000 0.00124 -0.00009
48 XZ -0.01821 0.00000 0.00358 0.00000 0.00000
49 YZ -0.00764 0.00000 0.01069 0.00000 0.00000
16
(A')
EIGENVALUES -- 0.10075
1 1 C 1S 0.08213
2 2S -0.01374
3 2PX 0.00976
4 2PY -0.13296
5 2PZ 0.00000
6 3S -2.03900
7 3PX 1.19690
8 3PY -1.57582
9 3PZ 0.00000
10 XX -0.00304
11 YY 0.01298
12 ZZ -0.00842
13 XY -0.04333
14 XZ 0.00000
15 YZ 0.00000
16 2 N 1S -0.10978
17 2S 0.12198
18 2PX 0.16970
19 2PY -0.20914
20 2PZ 0.00000
21 3S 2.54957
22 3PX 0.67337
23 3PY -1.07665
24 3PZ 0.00000
25 XX -0.02550
26 YY 0.00002
27 ZZ -0.03455
28 XY -0.01457
29 XZ 0.00000
30 YZ 0.00000
31 3 H 1S -0.02538
32 2S 0.28739
33 4 H 1S 0.00175
34 2S -0.27306
35 5 N 1S 0.00435
36 2S 0.03588
37 2PX -0.10143
38 2PY -0.02042
39 2PZ 0.00000
40 3S -0.30624
41 3PX -0.34395
42 3PY 0.12400
43 3PZ 0.00000
44 XX 0.02112
45 YY 0.00040
46 ZZ 0.00783
47 XY 0.00272
48 XZ 0.00000
49 YZ 0.00000
ALPHA DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 1.03281
2 2S -0.06557 0.20597
3 2PX -0.00162 -0.00547 0.26755
4 2PY 0.00279 0.00543 0.01008 0.25463
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.02243
6 3S -0.07901 0.15759 0.03493 -0.03750 0.00000
7 3PX -0.00345 0.00561 0.10733 0.03610 0.00000
8 3PY 0.00712 -0.01161 0.03429 0.09190 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01190
10 XX -0.00576 0.01021 0.01214 0.00995 0.00000
11 YY -0.00482 0.00700 -0.00959 -0.01252 0.00000
12 ZZ 0.00180 -0.01020 0.00099 -0.00065 0.00000
13 XY -0.00108 0.00090 0.01404 -0.01511 0.00000
14 XZ 0.00000 0.00000 0.00000 0.00000 -0.00288
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00224
16 2 N 1S 0.00430 -0.00707 0.01817 -0.01849 0.00000
17 2S -0.00879 0.01405 -0.03663 0.03827 0.00000
18 2PX -0.02261 0.05131 -0.07205 0.08278 0.00000
19 2PY 0.03492 -0.09252 0.11167 -0.11358 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06346
21 3S 0.00876 -0.03022 -0.03051 0.02234 0.00000
22 3PX -0.00424 0.00838 -0.03438 0.00709 0.00000
23 3PY 0.01785 -0.04879 0.05974 -0.08321 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04104
25 XX -0.00074 0.00071 0.00691 0.00319 0.00000
26 YY -0.00365 0.00765 -0.01158 0.00451 0.00000
27 ZZ 0.00125 -0.00282 0.00336 -0.00415 0.00000
28 XY 0.00439 -0.01020 0.01029 -0.00903 0.00000
29 XZ 0.00000 0.00000 0.00000 0.00000 -0.00375
30 YZ 0.00000 0.00000 0.00000 0.00000 -0.00532
31 3 H 1S -0.03182 0.06877 0.13653 0.03939 0.00000
32 2S -0.00310 0.00998 0.05023 0.00877 0.00000
33 4 H 1S -0.03089 0.06368 -0.04103 -0.13596 0.00000
34 2S 0.00073 -0.00106 -0.00575 -0.06314 0.00000
35 5 N 1S -0.00166 0.00327 -0.00709 -0.00017 0.00000
36 2S 0.00400 -0.00792 0.01621 0.00235 0.00000
37 2PX 0.01145 -0.03069 0.04321 -0.02871 0.00000
38 2PY -0.01545 0.04834 -0.04638 0.02107 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.05790
40 3S 0.00334 -0.00568 0.02632 -0.01147 0.00000
41 3PX 0.00720 -0.01846 0.03611 -0.02645 0.00000
42 3PY -0.01405 0.04063 -0.04908 0.02385 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.03262
44 XX -0.00006 0.00054 -0.00234 0.00126 0.00000
45 YY 0.00036 -0.00088 0.00030 -0.00221 0.00000
46 ZZ -0.00014 0.00029 -0.00104 0.00081 0.00000
47 XY 0.00101 -0.00257 0.00321 -0.00465 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00724
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00151
6 7 8 9 10
6 3S 0.14609
7 3PX 0.01023 0.05042
8 3PY -0.01568 0.02363 0.03886
9 3PZ 0.00000 0.00000 0.00000 0.00631
10 XX 0.00814 0.00710 0.00459 0.00000 0.00199
11 YY 0.00488 -0.00537 -0.00669 0.00000 -0.00106
12 ZZ -0.00695 -0.00014 0.00074 0.00000 -0.00045
13 XY 0.00655 0.00327 -0.00351 0.00000 0.00013
14 XZ 0.00000 0.00000 0.00000 -0.00153 0.00000
15 YZ 0.00000 0.00000 0.00000 0.00119 0.00000
16 2 N 1S 0.02250 -0.00422 0.00315 0.00000 0.00054
17 2S -0.04553 0.00793 -0.00708 0.00000 -0.00221
18 2PX 0.01835 -0.03245 0.01508 0.00000 -0.00610
19 2PY -0.05145 0.02223 -0.03255 0.00000 -0.01357
20 2PZ 0.00000 0.00000 0.00000 0.03366 0.00000
21 3S -0.08802 0.00709 -0.01509 0.00000 -0.00781
22 3PX -0.00142 -0.01855 -0.00420 0.00000 -0.00490
23 3PY -0.02633 0.00760 -0.02667 0.00000 -0.00879
24 3PZ 0.00000 0.00000 0.00000 0.02176 0.00000
25 XX 0.00097 0.00396 0.00192 0.00000 0.00059
26 YY 0.00375 -0.00388 0.00012 0.00000 0.00037
27 ZZ -0.00021 -0.00011 -0.00086 0.00000 -0.00048
28 XY -0.00683 0.00381 -0.00169 0.00000 0.00023
29 XZ 0.00000 0.00000 0.00000 -0.00199 0.00000
30 YZ 0.00000 0.00000 0.00000 -0.00282 0.00000
31 3 H 1S 0.06802 0.06222 0.02577 0.00000 0.01178
32 2S 0.01365 0.02185 0.00851 0.00000 0.00375
33 4 H 1S 0.06446 -0.03159 -0.05834 0.00000 -0.00444
34 2S 0.00497 -0.01063 -0.02509 0.00000 -0.00391
35 5 N 1S 0.00133 -0.00395 -0.00264 0.00000 -0.00081
36 2S -0.00110 0.00800 0.00672 0.00000 0.00237
37 2PX -0.04934 0.03948 -0.01092 0.00000 0.00877
38 2PY 0.05332 -0.00872 0.00595 0.00000 0.00056
39 2PZ 0.00000 0.00000 0.00000 0.03071 0.00000
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34 2S -0.01319 -0.00402 0.03691 0.02029
35 5 N 1S -0.00325 -0.00064 0.00260 0.00053 1.04126
36 2S 0.00814 0.00206 -0.00797 -0.00376 -0.09571
37 2PX 0.01914 0.01734 -0.00926 -0.00428 0.02688
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BETA DENSITY MATRIX.
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6 3S 0.13710
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39 2PZ 0.00000 0.00000 0.00000 -0.00581 0.00508
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44 XX -0.00074 -0.00007 -0.00050 0.00000 0.00000
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16 2 N 1S 1.03539
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33 4 H 1S 0.00096 -0.00243 -0.00595 0.03335 0.00000
34 2S -0.00389 0.00789 0.00139 0.04614 0.00000
35 5 N 1S 0.00463 -0.00716 0.03094 0.00961 0.00000
36 2S -0.00832 0.01040 -0.07207 -0.02471 0.00000
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39 2PZ 0.00000 0.00000 0.00000 0.00000 0.12668
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42 3PY -0.01076 0.02473 -0.01019 0.04499 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.06776
44 XX -0.00511 0.00961 -0.01757 -0.01585 0.00000
45 YY 0.00012 -0.00009 0.00480 0.00936 0.00000
46 ZZ 0.00169 -0.00363 0.00555 0.00309 0.00000
47 XY -0.00430 0.00908 -0.00872 0.01361 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.01973
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00383
21 22 23 24 25
21 3S 0.31637
22 3PX 0.02403 0.03306
23 3PY 0.06785 0.01108 0.10347
24 3PZ 0.00000 0.00000 0.00000 0.10454
25 XX 0.00773 -0.00295 0.00465 0.00000 0.00117
26 YY -0.01232 0.00113 -0.01311 0.00000 -0.00115
27 ZZ 0.00236 0.00158 0.00639 0.00000 0.00006
28 XY -0.01363 -0.00729 -0.00790 0.00000 0.00029
29 XZ 0.00000 0.00000 0.00000 -0.00526 0.00000
30 YZ 0.00000 0.00000 0.00000 -0.01406 0.00000
31 3 H 1S -0.04079 -0.02088 -0.01065 0.00000 0.00431
32 2S -0.03373 -0.01216 -0.01653 0.00000 0.00084
33 4 H 1S -0.00333 0.00647 0.03225 0.00000 -0.00176
34 2S 0.01888 0.00471 0.03172 0.00000 0.00039
35 5 N 1S 0.01602 0.00341 0.00326 0.00000 -0.00465
36 2S -0.04309 -0.00826 -0.00882 0.00000 0.00765
37 2PX 0.04859 -0.07283 -0.07199 0.00000 0.00387
38 2PY 0.07911 -0.01868 0.04474 0.00000 0.00516
39 2PZ 0.00000 0.00000 0.00000 0.08334 0.00000
40 3S -0.11525 0.02543 0.01505 0.00000 0.00416
41 3PX -0.01028 -0.03076 -0.03404 0.00000 0.00038
42 3PY 0.04007 -0.00415 0.02571 0.00000 0.00176
43 3PZ 0.00000 0.00000 0.00000 0.04458 0.00000
44 XX 0.00391 -0.00598 -0.01032 0.00000 0.00045
45 YY 0.00429 0.00123 0.00553 0.00000 -0.00011
46 ZZ -0.00272 0.00210 0.00223 0.00000 -0.00016
47 XY 0.01154 -0.00267 0.00770 0.00000 0.00106
48 XZ 0.00000 0.00000 0.00000 0.01298 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00252 0.00000
26 27 28 29 30
26 YY 0.00214
27 ZZ -0.00070 0.00050
28 XY 0.00061 -0.00072 0.00230
29 XZ 0.00000 0.00000 0.00000 0.00026
30 YZ 0.00000 0.00000 0.00000 0.00071 0.00189
31 3 H 1S -0.00119 -0.00072 0.00175 0.00000 0.00000
32 2S 0.00108 -0.00103 0.00271 0.00000 0.00000
33 4 H 1S 0.00036 0.00149 -0.00183 0.00000 0.00000
34 2S -0.00272 0.00174 -0.00205 0.00000 0.00000
35 5 N 1S 0.00025 0.00159 -0.00406 0.00000 0.00000
36 2S -0.00064 -0.00357 0.00882 0.00000 0.00000
37 2PX 0.00317 -0.00694 0.01547 0.00000 0.00000
38 2PY -0.00834 0.00181 -0.00033 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 -0.00419 -0.01121
40 3S 0.00009 -0.00048 0.00285 0.00000 0.00000
41 3PX 0.00243 -0.00273 0.00691 0.00000 0.00000
42 3PY -0.00395 0.00134 -0.00142 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 -0.00224 -0.00600
44 XX 0.00078 -0.00100 0.00176 0.00000 0.00000
45 YY -0.00060 0.00048 -0.00077 0.00000 0.00000
46 ZZ -0.00009 0.00024 -0.00045 0.00000 0.00000
47 XY -0.00142 0.00024 0.00011 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 -0.00065 -0.00175
49 YZ 0.00000 0.00000 0.00000 -0.00013 -0.00034
31 32 33 34 35
31 3 H 1S 0.10062
32 2S 0.03265 0.01356
33 4 H 1S -0.01909 -0.01260 0.10037
34 2S -0.01610 -0.00970 0.03601 0.01809
35 5 N 1S -0.00368 -0.00134 0.00272 0.00040 1.03971
36 2S 0.00927 0.00495 -0.00757 -0.00245 -0.08649
37 2PX 0.01751 0.01830 -0.01196 -0.01674 0.02794
38 2PY 0.00216 -0.00430 0.01105 0.01364 0.01291
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S 0.00730 0.00103 0.00079 0.00305 -0.12097
41 3PX 0.01171 0.01060 -0.00357 -0.00822 0.01389
42 3PY -0.00360 -0.00452 0.01054 0.00903 0.00941
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 XX 0.00080 0.00162 -0.00173 -0.00234 -0.00372
45 YY -0.00126 -0.00112 0.00168 0.00163 0.00104
46 ZZ -0.00046 -0.00045 0.00018 0.00045 -0.00325
47 XY -0.00005 -0.00088 0.00177 0.00239 -0.00110
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.24256
37 2PX -0.05488 0.27344
38 2PY -0.02855 0.05488 0.05367
39 2PZ 0.00000 0.00000 0.00000 0.06645
40 3S 0.26938 -0.19759 -0.06874 0.00000 0.37860
41 3PX -0.03112 0.10557 0.01561 0.00000 -0.08138
42 3PY -0.02206 0.01600 0.02456 0.00000 -0.03617
43 3PZ 0.00000 0.00000 0.00000 0.03554 0.00000
44 XX 0.00585 0.02360 0.00193 0.00000 -0.00656
45 YY -0.00949 -0.00285 0.00281 0.00000 -0.00850
46 ZZ 0.00080 -0.00854 -0.00177 0.00000 0.00551
47 XY 0.00386 0.00501 0.00747 0.00000 -0.00077
48 XZ 0.00000 0.00000 0.00000 0.01035 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00201 0.00000
41 42 43 44 45
41 3PX 0.04427
42 3PY 0.00368 0.01236
43 3PZ 0.00000 0.00000 0.01901
44 XX 0.00850 -0.00035 0.00000 0.00274
45 YY -0.00099 0.00193 0.00000 -0.00084 0.00065
46 ZZ -0.00312 -0.00051 0.00000 -0.00080 0.00013
47 XY 0.00064 0.00321 0.00000 0.00033 0.00017
48 XZ 0.00000 0.00000 0.00554 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00107 0.00000 0.00000
46 47 48 49
46 ZZ 0.00029
47 XY -0.00020 0.00133
48 XZ 0.00000 0.00000 0.00161
49 YZ 0.00000 0.00000 0.00031 0.00006
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06352
2 2S -0.02696 0.38576
3 2PX 0.00000 0.00000 0.50140
4 2PY 0.00000 0.00000 0.00000 0.48742
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06224
6 3S -0.02827 0.24346 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.11842 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10024 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01937
10 XX -0.00088 0.01334 0.00000 0.00000 0.00000
11 YY -0.00080 0.01045 0.00000 0.00000 0.00000
12 ZZ 0.00023 -0.01305 0.00000 0.00000 0.00000
13 XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00000 -0.00024 -0.00085 -0.00095 0.00000
17 2S -0.00015 0.00517 0.01269 0.01453 0.00000
18 2PX -0.00057 0.01375 0.01210 0.02966 0.00000
19 2PY -0.00077 0.02104 0.03195 0.02256 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01226
21 3S 0.00044 -0.01116 0.01738 0.01504 0.00000
22 3PX -0.00100 0.00877 -0.00131 0.00627 0.00000
23 3PY -0.00261 0.02833 0.02197 0.00469 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.02478
25 XX -0.00001 -0.00017 -0.00166 0.00094 0.00000
26 YY -0.00019 0.00305 0.00576 0.00115 0.00000
27 ZZ 0.00000 -0.00037 -0.00047 -0.00070 0.00000
28 XY -0.00030 0.00316 0.00215 0.00248 0.00000
29 XZ 0.00000 0.00000 0.00000 0.00000 -0.00083
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00184
31 3 H 1S -0.00223 0.03945 0.09832 0.00792 0.00000
32 2S -0.00074 0.01216 0.02416 0.00174 0.00000
33 4 H 1S -0.00214 0.03645 0.00897 0.09690 0.00000
34 2S -0.00009 0.00280 0.00164 0.02993 0.00000
35 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 -0.00012 -0.00049 0.00000 0.00000
37 2PX 0.00000 -0.00050 -0.00152 -0.00035 0.00000
38 2PY 0.00000 -0.00011 -0.00012 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00030
40 3S 0.00004 -0.00040 -0.00378 -0.00042 0.00000
41 3PX 0.00023 -0.00386 -0.00927 -0.00266 0.00000
42 3PY 0.00009 -0.00201 -0.00302 0.00008 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00294
44 XX 0.00000 0.00002 0.00022 0.00005 0.00000
45 YY 0.00000 -0.00001 -0.00001 0.00000 0.00000
46 ZZ 0.00000 0.00000 0.00001 0.00000 0.00000
47 XY 0.00000 0.00008 0.00021 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00014
49 YZ 0.00000 0.00000 0.00000 0.00000 -0.00001
6 7 8 9 10
6 3S 0.28319
7 3PX 0.00000 0.09963
8 3PY 0.00000 0.00000 0.07492
9 3PZ 0.00000 0.00000 0.00000 0.01858
10 XX 0.00894 0.00000 0.00000 0.00000 0.00423
11 YY 0.00718 0.00000 0.00000 0.00000 -0.00080
12 ZZ -0.00809 0.00000 0.00000 0.00000 -0.00027
13 XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 N 1S 0.00182 0.00055 0.00013 0.00000 0.00002
17 2S -0.02087 -0.00518 -0.00152 0.00000 -0.00072
18 2PX 0.00536 -0.00189 0.00575 0.00000 -0.00101
19 2PY 0.00666 0.00688 0.00013 0.00000 0.00567
20 2PZ 0.00000 0.00000 0.00000 0.01508 0.00000
21 3S -0.07276 -0.00371 -0.00483 0.00000 -0.00473
22 3PX 0.00152 -0.00931 -0.00097 0.00000 -0.00186
23 3PY 0.00653 0.00422 -0.00643 0.00000 0.00713
24 3PZ 0.00000 0.00000 0.00000 0.03050 0.00000
25 XX 0.00015 -0.00203 0.00130 0.00000 0.00008
26 YY 0.00178 0.00292 -0.00020 0.00000 0.00037
27 ZZ 0.00018 0.00005 -0.00036 0.00000 -0.00009
28 XY 0.00087 -0.00012 0.00000 0.00000 -0.00019
29 XZ 0.00000 0.00000 0.00000 -0.00041 0.00000
30 YZ 0.00000 0.00000 0.00000 0.00091 0.00000
31 3 H 1S 0.05272 0.06141 0.00695 0.00000 0.01073
32 2S 0.02093 0.02332 0.00275 0.00000 0.00384
33 4 H 1S 0.05186 0.00925 0.05646 0.00000 -0.00145
34 2S 0.01413 0.00375 0.02529 0.00000 -0.00303
35 5 N 1S 0.00004 0.00026 -0.00005 0.00000 0.00000
36 2S -0.00051 -0.00330 0.00072 0.00000 0.00007
37 2PX -0.00566 -0.00905 -0.00130 0.00000 0.00045
38 2PY -0.00093 0.00050 -0.00005 0.00000 0.00002
39 2PZ 0.00000 0.00000 0.00000 0.00248 0.00000
40 3S 0.00853 0.00384 0.00183 0.00000 -0.00026
41 3PX -0.00819 -0.01102 -0.00228 0.00000 0.00165
42 3PY -0.00402 -0.00195 -0.00001 0.00000 0.00012
43 3PZ 0.00000 0.00000 0.00000 0.00672 0.00000
44 XX -0.00088 -0.00084 -0.00013 0.00000 0.00011
45 YY 0.00010 0.00025 -0.00004 0.00000 -0.00001
46 ZZ 0.00011 0.00030 0.00004 0.00000 0.00000
47 XY 0.00012 0.00028 -0.00010 0.00000 0.00002
48 XZ 0.00000 0.00000 0.00000 0.00050 0.00000
49 YZ 0.00000 0.00000 0.00000 -0.00003 0.00000
11 12 13 14 15
11 YY 0.00381
12 ZZ -0.00028 0.00095
13 XY 0.00000 0.00000 0.00346
14 XZ 0.00000 0.00000 0.00000 0.00088
15 YZ 0.00000 0.00000 0.00000 0.00000 0.00061
16 2 N 1S -0.00014 0.00000 -0.00028 0.00000 0.00000
17 2S 0.00234 -0.00023 0.00354 0.00000 0.00000
18 2PX 0.00368 -0.00037 0.00248 0.00000 0.00000
19 2PY -0.00209 -0.00040 0.00366 0.00000 0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00178 0.00164
21 3S 0.00592 -0.00055 0.00217 0.00000 0.00000
22 3PX 0.00363 -0.00058 0.00000 0.00000 0.00000
23 3PY -0.00347 -0.00092 0.00034 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00160 0.00148
25 XX -0.00026 0.00002 -0.00008 0.00000 0.00000
26 YY -0.00001 -0.00007 0.00030 0.00000 0.00000
27 ZZ 0.00006 0.00002 -0.00009 0.00000 0.00000
28 XY 0.00039 -0.00008 0.00025 0.00000 0.00000
29 XZ 0.00000 0.00000 0.00000 -0.00008 -0.00013
30 YZ 0.00000 0.00000 0.00000 0.00031 0.00019
31 3 H 1S -0.00154 -0.00070 0.00167 0.00000 0.00000
32 2S -0.00215 -0.00034 0.00014 0.00000 0.00000
33 4 H 1S 0.00992 -0.00072 0.00205 0.00000 0.00000
34 2S 0.00426 -0.00013 0.00021 0.00000 0.00000
35 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S -0.00001 0.00000 -0.00001 0.00000 0.00000
37 2PX -0.00006 0.00000 0.00001 0.00000 0.00000
38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00005 0.00001
40 3S -0.00002 0.00007 -0.00022 0.00000 0.00000
41 3PX -0.00077 0.00004 -0.00020 0.00000 0.00000
42 3PY -0.00001 -0.00002 0.00003 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00039 0.00010
44 XX -0.00002 0.00000 0.00003 0.00000 0.00000
45 YY 0.00000 0.00000 0.00000 0.00000 0.00000
46 ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00003 0.00001
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 N 1S 2.07200
17 2S -0.03300 0.43056
18 2PX 0.00000 0.00000 0.46496
19 2PY 0.00000 0.00000 0.00000 0.61861
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42104
21 3S -0.04049 0.39084 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.08739 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.19302 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14280
25 XX -0.00053 0.00723 0.00000 0.00000 0.00000
26 YY -0.00012 -0.00606 0.00000 0.00000 0.00000
27 ZZ -0.00023 -0.00306 0.00000 0.00000 0.00000
28 XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S 0.00000 -0.00013 -0.00033 0.00004 0.00000
32 2S 0.00017 -0.00261 -0.00273 0.00063 0.00000
33 4 H 1S 0.00000 -0.00001 -0.00002 -0.00043 0.00000
34 2S -0.00010 0.00149 0.00005 -0.00719 0.00000
35 5 N 1S 0.00000 -0.00017 -0.00168 -0.00018 0.00000
36 2S -0.00018 0.00284 0.03179 0.00401 0.00000
37 2PX -0.00214 0.03654 0.09593 0.01789 0.00000
38 2PY -0.00025 0.00484 0.01340 0.00213 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.02573
40 3S 0.00302 -0.03985 -0.00928 -0.00209 0.00000
41 3PX -0.00100 0.01080 0.01779 0.00574 0.00000
42 3PY -0.00014 0.00181 0.00398 -0.00286 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.03453
44 XX -0.00077 0.00728 0.01194 0.00555 0.00000
45 YY 0.00001 -0.00025 -0.00126 0.00040 0.00000
46 ZZ 0.00000 -0.00054 -0.00135 -0.00021 0.00000
47 XY -0.00032 0.00273 0.00345 0.00287 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00851
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00054
21 22 23 24 25
21 3S 0.68142
22 3PX 0.00000 0.07446
23 3PY 0.00000 0.00000 0.23412
24 3PZ 0.00000 0.00000 0.00000 0.17962
25 XX 0.00527 0.00000 0.00000 0.00000 0.00235
26 YY -0.01239 0.00000 0.00000 0.00000 -0.00059
27 ZZ 0.00094 0.00000 0.00000 0.00000 -0.00005
28 XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 H 1S -0.00439 -0.00617 0.00091 0.00000 0.00016
32 2S -0.01146 -0.00758 0.00212 0.00000 0.00025
33 4 H 1S -0.00023 0.00071 -0.00931 0.00000 -0.00001
34 2S 0.00976 0.00147 -0.02401 0.00000 -0.00007
35 5 N 1S 0.00282 0.00004 -0.00017 0.00000 -0.00072
36 2S -0.04224 0.00058 0.00295 0.00000 0.00664
37 2PX 0.03279 0.01998 0.01255 0.00000 0.00202
38 2PY 0.00314 0.00634 -0.00645 0.00000 0.00382
39 2PZ 0.00000 0.00000 0.00000 0.04083 0.00000
40 3S -0.14734 -0.04537 -0.01038 0.00000 0.00396
41 3PX 0.00855 -0.00012 0.00603 0.00000 -0.00004
42 3PY -0.00188 0.00433 -0.02069 0.00000 0.00182
43 3PZ 0.00000 0.00000 0.00000 0.06028 0.00000
44 XX 0.00558 0.00549 0.00387 0.00000 0.00030
45 YY 0.00020 -0.00183 -0.00066 0.00000 0.00005
46 ZZ -0.00093 -0.00173 -0.00052 0.00000 -0.00010
47 XY 0.00152 0.00022 0.00180 0.00000 0.00042
48 XZ 0.00000 0.00000 0.00000 0.00536 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00034 0.00000
26 27 28 29 30
26 YY 0.00353
27 ZZ -0.00037 0.00096
28 XY 0.00000 0.00000 0.00472
29 XZ 0.00000 0.00000 0.00000 0.00089
30 YZ 0.00000 0.00000 0.00000 0.00000 0.00315
31 3 H 1S -0.00001 0.00000 -0.00003 0.00000 0.00000
32 2S 0.00001 -0.00008 -0.00018 0.00000 0.00000
33 4 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000
34 2S -0.00056 0.00023 0.00001 0.00000 0.00000
35 5 N 1S 0.00001 0.00000 -0.00030 0.00000 0.00000
36 2S -0.00033 -0.00051 0.00247 0.00000 0.00000
37 2PX 0.00065 -0.00156 0.00669 0.00000 0.00000
38 2PY 0.00038 -0.00003 0.00230 0.00000 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00294 0.00167
40 3S -0.00066 0.00057 0.00040 0.00000 0.00000
41 3PX 0.00104 -0.00183 0.00059 0.00000 0.00000
42 3PY -0.00036 -0.00007 0.00231 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00157 0.00089
44 XX 0.00035 -0.00038 0.00070 0.00000 0.00000
45 YY -0.00010 0.00004 0.00006 0.00000 0.00000
46 ZZ 0.00000 0.00006 -0.00009 0.00000 0.00000
47 XY 0.00013 0.00002 -0.00005 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00065 0.00052
49 YZ 0.00000 0.00000 0.00000 0.00006 -0.00006
31 32 33 34 35
31 3 H 1S 0.20037
32 2S 0.04206 0.02492
33 4 H 1S -0.00044 -0.00268 0.20050
34 2S -0.00368 -0.00495 0.04801 0.03838
35 5 N 1S 0.00000 0.00000 0.00000 0.00000 2.08097
36 2S 0.00000 0.00005 -0.00001 -0.00026 -0.04049
37 2PX 0.00000 0.00032 -0.00002 -0.00067 0.00000
38 2PY 0.00000 0.00002 -0.00001 0.00024 0.00000
39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 3S 0.00004 0.00009 0.00013 0.00160 -0.04310
41 3PX 0.00027 0.00198 -0.00015 -0.00090 0.00000
42 3PY 0.00002 0.00020 -0.00064 0.00144 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 XX 0.00000 0.00004 -0.00001 -0.00023 -0.00023
45 YY 0.00000 -0.00001 0.00001 0.00015 -0.00027
46 ZZ 0.00000 0.00000 0.00000 0.00002 -0.00026
47 XY 0.00000 0.00000 -0.00001 -0.00013 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.52847
37 2PX 0.00000 0.59421
38 2PY 0.00000 0.00000 0.57310
39 2PZ 0.00000 0.00000 0.00000 0.21590
40 3S 0.44432 0.00000 0.00000 0.00000 0.79677
41 3PX 0.00000 0.11308 0.00000 0.00000 0.00000
42 3PY 0.00000 0.00000 0.16422 0.00000 0.00000
43 3PZ 0.00000 0.00000 0.00000 0.06218 0.00000
44 XX 0.00012 0.00000 0.00000 0.00000 -0.01880
45 YY -0.00112 0.00000 0.00000 0.00000 0.00273
46 ZZ -0.00340 0.00000 0.00000 0.00000 0.00177
47 XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 3PX 0.09113
42 3PY 0.00000 0.18321
43 3PZ 0.00000 0.00000 0.06645
44 XX 0.00000 0.00000 0.00000 0.00590
45 YY 0.00000 0.00000 0.00000 -0.00068 0.00135
46 ZZ 0.00000 0.00000 0.00000 -0.00046 0.00008
47 XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49
46 ZZ 0.00062
47 XY 0.00000 0.00297
48 XZ 0.00000 0.00000 0.00395
49 YZ 0.00000 0.00000 0.00000 0.00016
Gross orbital populations:
TOTAL ALPHA BETA SPIN
1 1 C 1S 1.99684 0.99849 0.99835 0.00014
2 2S 0.76828 0.39794 0.37034 0.02760
3 2PX 0.83485 0.43567 0.39917 0.03650
4 2PY 0.81653 0.41978 0.39675 0.02303
5 2PZ 0.12303 0.04573 0.07730 -0.03157
6 3S 0.56599 0.27898 0.28701 -0.00804
7 3PX 0.28740 0.14211 0.14529 -0.00318
8 3PY 0.25824 0.12669 0.13155 -0.00486
9 3PZ 0.09370 0.03557 0.05813 -0.02257
10 XX 0.04149 0.02109 0.02040 0.00068
11 YY 0.03919 0.01899 0.02020 -0.00122
12 ZZ -0.02547 -0.01389 -0.01158 -0.00231
13 XY 0.01945 0.00996 0.00949 0.00047
14 XZ 0.00496 0.00214 0.00282 -0.00067
15 YZ 0.00392 0.00152 0.00240 -0.00087
16 2 N 1S 1.99597 0.99803 0.99794 0.00009
17 2S 0.82086 0.41464 0.40622 0.00842
18 2PX 0.78294 0.38121 0.40173 -0.02052
19 2PY 0.93322 0.49338 0.43984 0.05354
20 2PZ 0.66392 0.29084 0.37308 -0.08224
21 3S 0.82470 0.40939 0.41531 -0.00592
22 3PX 0.14339 0.06417 0.07922 -0.01505
23 3PY 0.44494 0.21522 0.22972 -0.01449
24 3PZ 0.48759 0.21803 0.26956 -0.05154
25 XX 0.03046 0.01446 0.01600 -0.00154
26 YY -0.00060 0.00221 -0.00280 0.00501
27 ZZ -0.00711 -0.00536 -0.00175 -0.00361
28 XY 0.02826 0.01774 0.01052 0.00721
29 XZ 0.00466 0.00348 0.00118 0.00230
30 YZ 0.00942 0.00414 0.00528 -0.00114
31 3 H 1S 0.50337 0.25115 0.25221 -0.00106
32 2S 0.12640 0.06386 0.06254 0.00133
33 4 H 1S 0.50297 0.25157 0.25139 0.00018
34 2S 0.13886 0.07282 0.06604 0.00678
35 5 N 1S 1.99652 0.99809 0.99843 -0.00034
36 2S 0.93202 0.48921 0.44280 0.04641
37 2PX 0.91028 0.48282 0.42747 0.05535
38 2PY 0.76650 0.66891 0.09759 0.57132
39 2PZ 0.35209 0.23498 0.11710 0.11788
40 3S 0.94771 0.48664 0.46107 0.02557
41 3PX 0.21666 0.11140 0.10526 0.00614
42 3PY 0.32596 0.26783 0.05813 0.20970
43 3PZ 0.23606 0.15264 0.08341 0.06923
44 XX 0.02411 0.00458 0.01953 -0.01495
45 YY -0.00083 0.01057 -0.01140 0.02197
46 ZZ -0.00660 -0.00780 0.00120 -0.00899
47 XY 0.01623 0.00744 0.00879 -0.00135
48 XZ 0.01966 0.01038 0.00928 0.00109
49 YZ 0.00100 0.00055 0.00045 0.00010
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.875050 0.292913 0.360504 0.346308 -0.046375
2 N 0.292913 6.653598 -0.031408 -0.028178 0.275687
3 H 0.360504 -0.031408 0.309418 -0.011752 0.003005
4 H 0.346308 -0.028178 -0.011752 0.334893 0.000558
5 N -0.046375 0.275687 0.003005 0.000558 6.504516
Total atomic charges:
1
1 C 0.171600
2 N -0.162612
3 H 0.370232
4 H 0.358171
5 N 0.262609
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.900003
2 N -0.162612
3 H 0.000000
4 H 0.000000
5 N 0.262609
Sum of Mulliken charges= 1.00000
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.096001 -0.038504 -0.001982 -0.008306 -0.034084
2 N -0.038504 0.039667 0.004198 -0.000727 -0.124117
3 H -0.001982 0.004198 -0.004927 0.002915 0.000063
4 H -0.008306 -0.000727 0.002915 0.003149 0.009930
5 N -0.034084 -0.124117 0.000063 0.009930 1.247339
Total atomic spin densities:
1
1 C 0.013125
2 N -0.119483
3 H 0.000267
4 H 0.006961
5 N 1.099130
Sum of Mulliken spin densities= 1.00000
Fermi contact analysis (atomic units).
1
1 C 0.125022
2 N 0.105672
3 H -0.001035
4 H 0.000013
5 N 0.167193
Electronic spatial extent (au): = 114.1071
Charge= 1.0000 electrons
Dipole moment (Debye):
X= 3.3609 Y= -2.9151 Z= 0.0000 Tot= 4.4490
Quadrupole moment (Debye-Ang):
XX= -8.9963 YY= -13.6441 ZZ= -14.4122
XY= -2.7879 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 11.7340 YYY= -6.4978 ZZZ= 0.0000 XYY= 1.6003
XXY= -1.4730 XXZ= 0.0000 XZZ= 0.3630 YZZ= -0.6759
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -70.2297 YYYY= -30.8290 ZZZZ= -11.5411 XXXY= 8.1414
XXXZ= 0.0000 YYYX= 7.6251 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -19.7962 XXZZ= -15.2954 YYZZ= -8.0699
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0495
N-N= 6.060510974412D+01 E-N=-4.598255481882D+02 KE= 1.471868684934D+02
Symmetry A' KE= 7.334785641482D+01
Symmetry A" KE= 1.482837310675D+00
Test job not archived.
1\1\GINC-SGPCH1\SP\UHF\6-31G(D)\C1H2N2(1+,2)\MATZINGE\8-Jan-1993\0\\#N
UHF/6-31G* GUESS=(READ) GFPRINT POP=REG TEST\\Diazomethan Radikalkati
on linear (UHF 6-31G(D) State=2-A' HF=-147.4919637 S2=0.801 S2A=0.751)
\\1,2\C\N,1,1.3585522\H,1,1.07742153,2,117.16334082\H,1,1.08069676,2,1
21.56611954,3,180.,0\X,2,1.,1,90.,3,0.,0\N,2,1.20306487,5,155.38911994
,1,180.,0\\Version=SGI-G92RevC\State=2-A'\HF=-147.4919637\S2=0.801\S2-
1=0.\S2A=0.751\RMSD=5.310e-09\Dipole=0.2108956,0.,-1.7376077\PG=CS [SG
(C1H2N2)]\\@
UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED.
-- CONFUCIUS
Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds.
File lengths (MBytes): RWF= 9 Int= 8 D2E= 0 Chk= 1 Scr= 0
0Normal termination of Gaussian 92.
real 1:22.96
user 38.17
sys 13.81
|
