|
|
1Entering Gaussian System, Link 0=/usr/apps/g92/g92
Initial command:
/usr/apps/g92/l1.exe /disk2/tmp/g92-9458.int-inp -scrdir /disk2/tmp
1Entering Link 1 = /usr/apps/g92/l1.exe PID= 9460.
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
6-Jan-1993
*************************************
%Chk=/usr/people/gauss/chk/2dm
---------------------------------------------------
#N UHF/3-21G guess=(read) freq pop=reg gfprint test
---------------------------------------------------
1/10=4,29=10000,30=1/1,3;
2/12=2/2;
3/5=5,11=2,24=1,25=20,30=1/1,2,3,11,20;
4/5=1,7=2/1;
5/5=1/2;
8/6=4,11=10/1;
10/13=10/2;
11/6=2,8=1,9=11,15=111,16=11/1,2,10;
10/6=1,9=1/2;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
6/18=1,28=1/1;
99//99;
----------------------------------------------------------------------
Diazomethan Radikalkation linear (UHF 3-21G State=2-A' HF=-146.6332442
S2=0.79 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 1.35341
rn2 1.22272
rh1 1.0732
rh2 1.07918
a1 117.02867
a2 121.82024
alpha 148.61164
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
0Initialization pass.
---------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rn1 1.3534 calculate D2E/DX2 analytically !
! rn2 1.2227 calculate D2E/DX2 analytically !
! rh1 1.0732 calculate D2E/DX2 analytically !
! rh2 1.0792 calculate D2E/DX2 analytically !
! a1 117.0287 calculate D2E/DX2 analytically !
! a2 121.8202 calculate D2E/DX2 analytically !
! alpha 148.6116 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Initial trust radius is 3.000D-01.
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
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 1.353408( 1)
3 3 H 1 1.073203( 2) 2 117.029( 6)
4 4 H 1 1.079179( 3) 2 121.820( 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 1.222718( 5) 5 148.612( 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 1.353408
3 1 0.955987 0.000000 -0.487703
4 1 -0.916985 0.000000 -0.569004
5 -1 1.000000 0.000000 1.353408
6 7 -1.043781 0.000000 1.990243
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 N 1.353408 0.000000
3 H 1.073203 2.074512 0.000000
4 H 1.079179 2.129913 1.874737 0.000000
5 X 1.682769 1.000000 1.841636 2.714866 0.000000
6 N 2.247342 1.222718 3.184225 2.562386 2.140701
6
6 N 0.000000
Interatomic angles:
N2-C1-H3=117.0287 N2-C1-H4=121.8202 H3-C1-H4=121.1511
C1-N2-X5= 90. C1-N2-N6=121.3884 X5-N2-N6=148.6116
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 0.946615 -0.494983 0.000000
2 7 0.000000 0.472297 0.000000
3 1 1.970974 -0.174897 0.000000
4 1 0.689225 -1.543018 0.000000
5 7 -1.191413 0.197391 0.000000
----------------------------------------------------------
Rotational constants (GHZ): 93.2920480 13.1572577 11.5310054
Isotopes: C-12,N-14,H-1,H-1,N-14
Standard basis: 3-21G (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 1.78884 -0.93538 0.00000 *
+ 1 1S 1.00
+ 0.172256D+030.617669D-010.000000D+000.000000D+000.000000D+00
* 0.259109D+020.358794D+000.000000D+000.000000D+000.000000D+00*
* 0.553335D+010.700713D+000.000000D+000.000000D+000.000000D+00*
* 2- 5 SPI 1.00 *
+ 0.366498D+01-.395897D+000.236460D+000.000000D+000.000000D+00
* 0.770545D+000.121584D+010.860619D+000.000000D+000.000000D+00*
* 6- 9 SPO 1.00 *
+ 0.195857D+000.100000D+010.100000D+010.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* N 0.00000 0.89251 0.00000 *
+ 10 1S 1.00
+ 0.242766D+030.598657D-010.000000D+000.000000D+000.000000D+00
* 0.364851D+020.352955D+000.000000D+000.000000D+000.000000D+00*
* 0.781449D+010.706513D+000.000000D+000.000000D+000.000000D+00*
* 11- 14 SPI 1.00 *
+ 0.542522D+01-.413301D+000.237972D+000.000000D+000.000000D+00
* 0.114915D+010.122442D+010.858953D+000.000000D+000.000000D+00*
* 15- 18 SPO 1.00 *
+ 0.283205D+000.100000D+010.100000D+010.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* H 3.72460 -0.33051 0.00000 *
+ 19 1S 1.10
+ 0.450180D+010.156285D+000.000000D+000.000000D+000.000000D+00
* 0.681444D+000.904691D+000.000000D+000.000000D+000.000000D+00*
* 20 1S 1.10 *
+ 0.151398D+000.100000D+010.000000D+000.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* H 1.30245 -2.91588 0.00000 *
+ 21 1S 1.10
+ 0.450180D+010.156285D+000.000000D+000.000000D+000.000000D+00
* 0.681444D+000.904691D+000.000000D+000.000000D+000.000000D+00*
* 22 1S 1.10 *
+ 0.151398D+000.100000D+010.000000D+000.000000D+000.000000D+00
*---------------------------------------------------------------------------------------------------------------------------------*
* N -2.25144 0.37301 0.00000 *
+ 23 1S 1.00
+ 0.242766D+030.598657D-010.000000D+000.000000D+000.000000D+00
* 0.364851D+020.352955D+000.000000D+000.000000D+000.000000D+00*
* 0.781449D+010.706513D+000.000000D+000.000000D+000.000000D+00*
* 24- 27 SPI 1.00 *
+ 0.542522D+01-.413301D+000.237972D+000.000000D+000.000000D+00
* 0.114915D+010.122442D+010.858953D+000.000000D+000.000000D+00*
* 28- 31 SPO 1.00 *
+ 0.283205D+000.100000D+010.100000D+010.000000D+000.000000D+00
***********************************************************************************************************************************
THERE ARE 25 SYMMETRY ADAPTED BASIS FUNCTIONS OF A' SYMMETRY.
THERE ARE 6 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.
31 basis functions 51 primitive gaussians
11 alpha electrons 10 beta electrons
nuclear repulsion energy 59.8346475170 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 2.164D-02
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Out2e will use a cutoff of 1.00D-10
Standard cutoffs selected in Shell.
70077 integrals produced for a total of 70077.
SHELL: FMTGEN WAS CALLED 5231 TIMES.
Enter DskHGP, NBasis= 31.
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
0 integrals produced for a total of 70077.
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')
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')
of initial guess= 0.7900
Alpha deviation from unit magnitude is 3.89D-15 for orbital 31.
Alpha deviation from orthogonality is 2.92D-15 for orbitals 31 17.
Beta deviation from unit magnitude is 9.99D-16 for orbital 14.
Beta deviation from orthogonality is 3.58D-15 for orbitals 31 30.
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.
Two-electron integrals will be kept in memory, NGetB= 280699.
IEnd= 280699 IEndB= 280699 NGot= 2000000 MDV= 1981445
LenX= 1719301
SCF DONE: E(UHF) = -146.633244228 A.U. AFTER 1 CYCLES
CONVG = 0.6648D-09 -V/T = 2.0028
S**2 = 0.7900
KE= 1.462242915893D+02 PE=-4.559283463456D+02 EE= 1.032361630112D+02
Annihilation of the first spin contaminant:
S**2 BEFORE ANNIHILATION 0.7900, AFTER 0.7505
Range of M.O.s used for correlation: 1 31
NBasis= 31 NAE= 11 NBE= 10 NFC= 0 NFV= 0
NROrb= 31 NOA= 11 NOB= 10 NVA= 20 NVB= 21
Minotr: UHF wavefunction.
Using unsorted AO integrals in the linear equations.
Solving linear equations simultaneously.
Using symmetry in CPHF.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
Differentiating once with respect to electric field.
with respect to dipole field.
MDV= 2000000
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
3 vectors were produced by pass 8.
3 vectors were produced by pass 9.
3 vectors were produced by pass 10.
1 vectors were produced by pass 11.
Inv2: IOpt= 1 Iter= 1 AM= 1.60D-14 Conv= 1.00D-12.
Inverted reduced A of dimension 34 with in-core refinement.
Grad1E: Ngot = 2000000
Grad1E: In-core method used.
RysSet: KIntrp= 586 KCalc= 0 KAssym= 984
Using generalized density number 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: can do 5 atoms at a time, so will make 1 passes doing MaxLOS=1.
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0.
Symmetry not used in FoFDir.
FoFDir used for L=0 through L=1.
Minotr: UHF wavefunction.
Using unsorted AO integrals in the linear equations.
Solving linear equations simultaneously.
Using symmetry in CPHF.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
MDV= 2000000
There are 18 degrees of freedom in the 1st order CPHF.
15 vectors were produced by pass 0.
AX will form 15 AO Fock derivatives at one time.
15 vectors were produced by pass 1.
15 vectors were produced by pass 2.
15 vectors were produced by pass 3.
15 vectors were produced by pass 4.
15 vectors were produced by pass 5.
15 vectors were produced by pass 6.
12 vectors were produced by pass 7.
4 vectors were produced by pass 8.
Inv2: IOpt= 1 Iter= 1 AM= 8.49D-14 Conv= 1.00D-12.
Inverted reduced A of dimension 121 with in-core refinement.
Compute integral second derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 623 KCalc= 0 KAssym= 947
L702 exits ... SP integral derivatives will be done elsewhere.
Compute integral second derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
MinBra= 0 MaxBra= 2 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 2 MinLRy= 3.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0.
Symmetry not used in FoFDir.
Full mass-weighted force constant matrix:
Low frequencies --- -19.1944 -14.7989 -0.0017 -0.0017 -0.0016 11.5102
Low frequencies --- 445.3434 721.9264 1133.0189
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3 4 5
A' A" A' A' A"
Frequencies --- 445.3432 721.9264 1133.0189 1229.6528 1532.6080
Reduced masses --- 4.3393 1.2579 4.8357 1.3888 1.4051
Force constants --- 0.5071 0.3863 3.6575 1.2373 1.9445
IR Intensities --- 10.6831 0.0000 161.1667 4.8885 10.0301
Raman Activities --- 0.8747 24.5856 35.2957 10.2963 59.3275
Depolarizations --- 0.7500 0.7500 0.2768 0.4550 0.7500
Coord Atom Element:
1 1 6 0.20460 0.00000 0.27142 0.13531 0.00000
2 1 6 0.03867 0.00000 -0.31311 0.07131 0.00000
3 1 6 0.00000 0.01694 0.00000 0.00000 -0.16960
1 2 7 -0.07192 0.00000 -0.09488 -0.01174 0.00000
2 2 7 -0.33767 0.00000 0.31558 -0.02893 0.00000
3 2 7 0.00000 0.10968 0.00000 0.00000 0.07492
1 3 1 0.06729 0.00000 0.23233 0.38391 0.00000
2 3 1 0.49582 0.00000 -0.08233 -0.67901 0.00000
3 3 1 0.00000 -0.92334 0.00000 0.00000 0.45548
1 4 1 0.69270 0.00000 0.65470 -0.54681 0.00000
2 4 1 -0.08222 0.00000 -0.43541 0.24418 0.00000
3 4 1 0.00000 0.35799 0.00000 0.00000 0.87036
1 5 7 -0.15811 0.00000 -0.20156 -0.09249 0.00000
2 5 7 0.27477 0.00000 -0.01000 -0.00089 0.00000
3 5 7 0.00000 -0.08350 0.00000 0.00000 -0.02501
6 7 8 9
A' A' A' A'
Frequencies --- 1552.1636 1625.6518 3259.4303 3413.8756
Reduced masses --- 10.6112 1.1542 1.0563 1.1244
Force constants --- 15.0623 1.7971 6.6119 7.7212
IR Intensities --- 462.2872 3.6216 12.8002 54.6219
Raman Activities --- 98.6201 4.4933 59.5004 33.7555
Depolarizations --- 0.3025 0.5352 0.0976 0.5811
Coord Atom Element:
1 1 6 -0.16902 0.07947 -0.02934 -0.08178
2 1 6 0.10547 -0.06906 0.05938 -0.06259
3 1 6 0.00000 0.00000 0.00000 0.00000
1 2 7 0.64818 0.02638 0.00384 0.00065
2 2 7 0.01387 0.00576 -0.00225 -0.00027
3 2 7 0.00000 0.00000 0.00000 0.00000
1 3 1 -0.19208 -0.14527 0.50260 0.81323
2 3 1 0.07570 0.68044 0.15642 0.25794
3 3 1 0.00000 0.00000 0.00000 0.00000
1 4 1 0.46065 -0.69883 -0.20195 0.12976
2 4 1 -0.00800 0.12071 -0.82325 0.49465
3 4 1 0.00000 0.00000 0.00000 0.00000
1 5 7 -0.52267 -0.03374 -0.00033 0.00156
2 5 7 -0.10913 -0.00423 -0.00065 -0.00026
3 5 7 0.00000 0.00000 0.00000 0.00000
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
A' A" A'
Frequencies -- 445.3432 721.9264 1133.0189
Red. masses -- 4.3393 1.2579 4.8357
Frc consts -- 0.5071 0.3863 3.6575
IR Inten -- 10.6831 0.0000 161.1667
Raman Activ -- 0.8747 24.5856 35.2957
Depolar -- 0.7500 0.7500 0.2768
Atom AN X Y Z X Y Z X Y Z
1 6 0.20 0.04 0.00 0.00 0.00 0.02 0.27 -0.31 0.00
2 7 -0.07 -0.34 0.00 0.00 0.00 0.11 -0.09 0.32 0.00
3 1 0.07 0.50 0.00 0.00 0.00 -0.92 0.23 -0.08 0.00
4 1 0.69 -0.08 0.00 0.00 0.00 0.36 0.65 -0.44 0.00
5 7 -0.16 0.27 0.00 0.00 0.00 -0.08 -0.20 -0.01 0.00
4 5 6
A' A" A'
Frequencies -- 1229.6528 1532.6080 1552.1636
Red. masses -- 1.3888 1.4051 10.6112
Frc consts -- 1.2373 1.9445 15.0623
IR Inten -- 4.8885 10.0301 462.2872
Raman Activ -- 10.2963 59.3275 98.6201
Depolar -- 0.4550 0.7500 0.3025
Atom AN X Y Z X Y Z X Y Z
1 6 0.14 0.07 0.00 0.00 0.00 -0.17 -0.17 0.11 0.00
2 7 -0.01 -0.03 0.00 0.00 0.00 0.07 0.65 0.01 0.00
3 1 0.38 -0.68 0.00 0.00 0.00 0.46 -0.19 0.08 0.00
4 1 -0.55 0.24 0.00 0.00 0.00 0.87 0.46 -0.01 0.00
5 7 -0.09 0.00 0.00 0.00 0.00 -0.03 -0.52 -0.11 0.00
7 8 9
A' A' A'
Frequencies -- 1625.6518 3259.4303 3413.8756
Red. masses -- 1.1542 1.0563 1.1244
Frc consts -- 1.7971 6.6119 7.7212
IR Inten -- 3.6216 12.8002 54.6219
Raman Activ -- 4.4933 59.5004 33.7555
Depolar -- 0.5352 0.0976 0.5811
Atom AN X Y Z X Y Z X Y Z
1 6 0.08 -0.07 0.00 -0.03 0.06 0.00 -0.08 -0.06 0.00
2 7 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 1 -0.15 0.68 0.00 0.50 0.16 0.00 0.81 0.26 0.00
4 1 -0.70 0.12 0.00 -0.20 -0.82 0.00 0.13 0.49 0.00
5 7 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- THERMOCHEMISTRY -
-------------------
TEMPERATURE 298.150 KELVIN.
PRESSURE 1.00000 ATM.
ATOM 1 HAS ATOMIC NUMBER 6 AND MASS 12.00000
ATOM 2 HAS ATOMIC NUMBER 7 AND MASS 14.00307
ATOM 3 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 4 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 5 HAS ATOMIC NUMBER 7 AND MASS 14.00307
Molecular mass: 42.02180 amu.
Principle axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 19.34507 137.16697 156.51204
X -0.94462 0.32817 0.00000
Y 0.32817 0.94462 0.00000
Z 0.00000 0.00000 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 4.47729 0.63145 0.55340
ROTATIONAL CONSTANTS (GHZ) 93.29205 13.15726 11.53101
ZERO-POINT VIBRATIONAL ENERGY 89203.6 (JOULES/MOL)
21.32017 (KCAL/MOL)
0.0339758 (HARTREE/PARTICLE)
WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 640.75 1038.69 1630.15 1769.19 2205.07
(KELVIN) 2233.20 2338.94 4689.57 4911.78
SUM OF THERMAL ENERGIES: 0.0372283 (HARTREE/PARTICLE)
SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -146.5960159 (HARTREE/PARTICLE)
E CV S
JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN
TOTAL 97742.846 36.556 252.618
ELECTRONIC 0.000 0.000 5.763
TRANSLATIONAL 3718.457 12.472 155.368
ROTATIONAL 3718.457 12.472 86.429
VIBRATIONAL 90305.931 11.612 5.057
VIBRATION 1 3366.867 5.737 3.389
E CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 23.361 8.737 60.377
ELECTRONIC 0.000 0.000 1.377
TRANSLATIONAL 0.889 2.981 37.134
ROTATIONAL 0.889 2.981 20.657
VIBRATIONAL 21.584 2.775 1.209
VIBRATION 1 0.805 1.371 0.810
Q LOG10(Q) LN(Q)
TOTAL BOT 0.433593E-04 -4.362917 -10.209577
TOTAL V=0 0.183984E+12 11.264781 25.774529
VIB (BOT) 0.277554E-15 -15.556653 -35.820517
VIB (BOT) 1 0.386522E+00 -0.412826 -0.950567
VIB (V=0) 0.117773E+01 0.071045 0.163588
VIB (V=0) 1 0.113198E+01 0.053839 0.123968
ELECTRONIC 0.200000E+01 0.301030 0.693147
TRANSLATIONAL 0.107071E+08 7.029672 16.186419
ROTATIONAL 0.729513E+04 3.863033 8.894963
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000213768 0.000000000 -0.000181247
2 7 0.000297770 0.000000000 -0.000100694
3 1 0.000099612 0.000000000 -0.000062812
4 1 0.000155861 0.000000000 0.000078811
5 7 -0.000339475 0.000000000 0.000265942
-------------------------------------------------------------------
MAX 0.000339475 RMS 0.000164862
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 C
2 N 1 0.000165( 1)
3 H 1 0.000117( 2) 2 0.000022( 6)
4 H 1 -0.000174( 3) 2 0.000031( 7) 3 0.000000( 10) 0
X 2 0.000000( 4) 1 -0.000116( 8) 3 0.000000( 11) 0
5 N 2 0.000428( 5) 5 -0.000116( 9) 1 0.000000( 12) 0
------------------------------------------------------------------------
MAX 0.000428307 RMS 0.000153605
FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR).
1 2 3 4 5
1 0.752891D+00
2 0.000000D+00 0.262563D+00
3 -0.513347D-01 0.000000D+00 0.672020D+00
4 -0.796219D-01 0.000000D+00 0.136876D-01 0.466617D+00
5 0.000000D+00 -0.129980D+00 0.000000D+00 0.000000D+00 0.106353D+00
6 -0.758389D-02 0.000000D+00 -0.313498D+00 -0.249864D+00 0.000000D+00
7 -0.334811D+00 0.000000D+00 0.136179D+00 0.126115D-01 0.000000D+00
8 0.000000D+00 -0.620570D-01 0.000000D+00 0.000000D+00 0.801510D-02
9 0.114762D+00 0.000000D+00 -0.126288D+00 0.307500D-01 0.000000D+00
10 -0.301149D+00 0.000000D+00 -0.135104D+00 0.722182D-02 0.000000D+00
11 0.000000D+00 -0.111795D+00 0.000000D+00 0.000000D+00 0.668351D-01
12 -0.121999D+00 0.000000D+00 -0.156067D+00 -0.272416D-01 0.000000D+00
13 -0.373095D-01 0.000000D+00 0.365714D-01 -0.406829D+00 0.000000D+00
14 0.000000D+00 0.412685D-01 0.000000D+00 0.000000D+00 -0.512238D-01
15 0.661550D-01 0.000000D+00 -0.761669D-01 0.232668D+00 0.000000D+00
6 7 8 9 10
6 0.517661D+00
7 -0.114306D-01 0.330321D+00
8 0.000000D+00 0.000000D+00 0.268997D-01
9 -0.186775D-01 -0.134678D+00 0.000000D+00 0.136275D+00
10 0.112202D-01 -0.883905D-02 0.000000D+00 -0.145877D-01 0.295878D+00
11 0.000000D+00 0.000000D+00 0.202071D-01 0.000000D+00 0.000000D+00
12 -0.164272D-01 0.118995D-01 0.000000D+00 0.142802D-01 0.141644D+00
13 0.257658D+00 0.717939D-03 0.000000D+00 0.375272D-02 0.688844D-02
14 0.000000D+00 0.000000D+00 0.693510D-02 0.000000D+00 0.000000D+00
15 -0.169058D+00 -0.197073D-02 0.000000D+00 -0.558947D-02 -0.317292D-02
11 12 13 14 15
11 0.507596D-01
12 0.000000D+00 0.154378D+00
13 0.000000D+00 -0.430302D-02 0.436532D+00
14 -0.260067D-01 0.000000D+00 0.000000D+00 0.290269D-01
15 0.000000D+00 0.383585D-02 -0.293679D+00 0.000000D+00 0.246979D+00
FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS).
1 2 3 4 5
1 0.426523D+00
2 -0.909852D-03 0.399284D+00
3 -0.199016D-03 -0.110982D-02 0.383458D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.713335D-01 0.131850D-02 0.341063D-02 0.000000D+00 0.646260D+00
6 0.561905D-01 0.100772D-02 -0.993015D-02 0.000000D+00 0.125574D-01
7 0.304718D-01 -0.846094D-02 -0.104156D-02 0.000000D+00 -0.179271D-01
8 -0.110346D+00 -0.264842D-03 0.298498D-02 0.000000D+00 -0.115637D+00
9 -0.110346D+00 -0.264842D-03 0.298498D-02 0.000000D+00 -0.115637D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 7 8 9 10
6 0.277094D+00
7 0.100804D+00 0.277457D+00
8 -0.145448D-01 0.195310D-02 0.199863D+00
9 -0.145448D-01 0.195310D-02 0.199863D+00 0.199863D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.152150D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.888903D-01
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.542341D-01
11 12
11 0.113601D+00
12 -0.693110D-01 0.423590D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Second derivative matrix not updated -- analytic derivatives used.
0The second derivative matrix:
rn1 rn2 rh1 rh2 a1
rn1 0.42652
rn2 0.07133 0.64626
rh1 -0.00091 0.00132 0.39928
rh2 -0.00020 0.00341 -0.00111 0.38346
a1 0.05619 0.01256 0.00101 -0.00993 0.27709
a2 0.03047 -0.01793 -0.00846 -0.00104 0.10080
alpha -0.11035 -0.11564 -0.00026 0.00298 -0.01454
a2 alpha
a2 0.27746
alpha 0.00195 0.19986
Eigenvalues --- 0.14067 0.17409 0.33760 0.38361 0.39961
Eigenvalues --- 0.46303 0.71133
Angle between quadratic step and forces= 19.23 degrees.
0Linear search not attempted -- first point.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rn1 2.55757 0.00017 0.00000 0.00026 0.00026 2.55783
rn2 2.31060 0.00043 0.00000 0.00063 0.00063 2.31123
rh1 2.02806 0.00012 0.00000 0.00029 0.00029 2.02836
rh2 2.03935 -0.00017 0.00000 -0.00046 -0.00046 2.03889
a1 2.04254 0.00002 0.00000 -0.00008 -0.00008 2.04245
a2 2.12616 0.00003 0.00000 0.00016 0.00016 2.12633
alpha 2.59376 -0.00012 0.00000 -0.00007 -0.00007 2.59369
0 Item Value Threshold Converged?
0Maximum Force 0.000428 0.000450 YES
RMS Force 0.000196 0.000300 YES
Maximum Displacement 0.000629 0.001800 YES
RMS Displacement 0.000338 0.001200 YES
Predicted change in Energy=-2.194395D-07
0Optimization completed.
-- Stationary point found.
---------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rn1 1.3534 -DE/DX = 0.000165 !
! rn2 1.2227 -DE/DX = 0.000428 !
! rh1 1.0732 -DE/DX = 0.000117 !
! rh2 1.0792 -DE/DX = -0.000174 !
! a1 117.0287 -DE/DX = 0.000022 !
! a2 121.8202 -DE/DX = 0.000031 !
! alpha 148.6116 -DE/DX = -0.000116 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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')
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')
THE ELECTRONIC STATE IS 2-A'.
Alpha eigenvalues -- -15.94353 -15.87035 -11.65227 -1.74394 -1.38615
Alpha eigenvalues -- -1.12470 -1.03074 -0.96914 -0.88176 -0.85544
Alpha eigenvalues -- -0.69807 -0.32068 -0.09091 0.01841 0.06336
Alpha eigenvalues -- 0.12600 0.36375 0.61993 0.63505 0.69172
Alpha eigenvalues -- 0.80840 0.97297 1.04037 1.05446 1.10109
Alpha eigenvalues -- 1.18333 1.19198 1.30523 1.47929 1.94374
Alpha eigenvalues -- 2.41695
Beta eigenvalues -- -15.90967 -15.86725 -11.64911 -1.70110 -1.34592
Beta eigenvalues -- -1.09622 -0.99464 -0.89447 -0.84960 -0.76767
Beta eigenvalues -- -0.29531 -0.14499 -0.07041 0.02597 0.06863
Beta eigenvalues -- 0.13152 0.39703 0.63094 0.64326 0.70886
Beta eigenvalues -- 0.81807 0.97949 1.08428 1.10020 1.18004
Beta eigenvalues -- 1.18444 1.21747 1.31644 1.49004 1.98602
Beta eigenvalues -- 2.42342
Alpha Molecular Orbital Coefficients
1 2 3 4 5
(A') (A') (A') (A') (A')
EIGENVALUES -- -15.94353 -15.87035 -11.65227 -1.74394 -1.38615
1 1 C 1S -0.00018 -0.00020 0.98664 -0.05506 0.17047
2 2S (I) -0.00144 -0.00129 0.09319 0.07400 -0.21408
3 2PX (I) 0.00144 -0.00115 -0.00075 -0.06243 0.06792
4 2PY (I) 0.00021 0.00103 0.00037 0.03966 -0.08938
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
6 2S (O) 0.00414 0.02057 -0.05018 0.02200 -0.37526
7 2PX (O) -0.00579 -0.01263 -0.00191 0.04755 0.00235
8 2PY (O) 0.00234 0.00566 0.00190 -0.01762 0.01213
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
10 2 N 1S -0.00174 0.98588 0.00010 -0.17246 0.06522
11 2S (I) -0.00175 0.10053 -0.00001 0.16977 -0.05344
12 2PX (I) 0.00139 -0.00092 -0.00035 -0.11596 -0.23394
13 2PY (I) -0.00019 -0.00497 0.00018 -0.08226 0.09058
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
15 2S (O) 0.01606 -0.06499 0.00370 0.44426 -0.28156
16 2PX (O) -0.01437 0.00435 0.00137 -0.01547 -0.09394
17 2PY (O) 0.00003 0.01609 0.00107 -0.10543 0.09219
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
19 3 H 1S (I) -0.00008 -0.00042 -0.00196 0.01245 -0.08975
20 1S (O) 0.00268 0.00191 0.01314 -0.02141 0.00210
21 4 H 1S (I) -0.00075 -0.00154 -0.00186 0.02082 -0.07943
22 1S (O) 0.00062 -0.00237 0.01304 0.00114 0.01904
23 5 N 1S 0.98511 0.00153 -0.00010 -0.15415 -0.12488
24 2S (I) 0.09521 -0.00179 -0.00128 0.18286 0.14077
25 2PX (I) 0.00453 -0.00030 -0.00057 0.16289 0.04759
26 2PY (I) 0.00072 -0.00035 0.00039 0.02621 0.05368
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S (O) -0.04611 0.01884 0.00304 0.33307 0.41696
29 2PX (O) -0.01559 0.01090 0.00256 0.07018 0.07617
30 2PY (O) -0.00330 0.00090 -0.00169 0.01289 0.01966
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A') (A') (A') (A') (A")
EIGENVALUES -- -1.12470 -1.03074 -0.96914 -0.88176 -0.85544
1 1 C 1S 0.11222 -0.01911 0.00319 0.00826 0.00000
2 2S (I) -0.12900 0.01848 0.00171 -0.00896 0.00000
3 2PX (I) -0.15486 0.30331 0.03304 0.24709 0.00000
4 2PY (I) 0.23366 0.12782 0.27118 0.09323 0.00000
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.13739
6 2S (O) -0.42576 0.11443 -0.04512 -0.03621 0.00000
7 2PX (O) -0.03519 0.22977 0.02091 0.20949 0.00000
8 2PY (O) 0.12729 0.14341 0.15365 0.09536 0.00000
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.12603
10 2 N 1S -0.11408 -0.03643 0.04627 0.01652 0.00000
11 2S (I) 0.10724 0.04695 -0.05126 -0.01808 0.00000
12 2PX (I) 0.09004 0.00771 0.21439 -0.20706 0.00000
13 2PY (I) 0.01167 0.24048 -0.09123 -0.13525 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.35543
15 2S (O) 0.50086 0.10629 -0.21585 -0.03995 0.00000
16 2PX (O) 0.03558 -0.00693 0.17857 -0.19056 0.00000
17 2PY (O) -0.03980 0.20037 -0.07011 -0.15777 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.39209
19 3 H 1S (I) -0.13159 0.18583 0.06200 0.16433 0.00000
20 1S (O) -0.04316 0.03897 0.03671 0.08032 0.00000
21 4 H 1S (I) -0.18361 -0.08644 -0.16012 -0.11121 0.00000
22 1S (O) -0.04573 -0.01954 -0.08274 -0.05013 0.00000
23 5 N 1S 0.09482 -0.00727 -0.10888 0.04888 0.00000
24 2S (I) -0.09953 0.00790 0.09836 -0.03995 0.00000
25 2PX (I) 0.08037 -0.05374 -0.25911 0.33457 0.00000
26 2PY (I) 0.03546 0.26334 -0.24487 -0.25345 0.00000
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.29564
28 2S (O) -0.40497 0.03500 0.52499 -0.28339 0.00000
29 2PX (O) -0.00158 -0.03640 -0.12345 0.22829 0.00000
30 2PY (O) 0.02626 0.20368 -0.18251 -0.24968 0.00000
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.28518
11 12 13 14 15
(A') (A") (A") (A') (A')
EIGENVALUES -- -0.69807 -0.32068 -0.09091 0.01841 0.06336
1 1 C 1S 0.04112 0.00000 0.00000 -0.13204 0.01430
2 2S (I) -0.06971 0.00000 0.00000 0.09320 -0.02637
3 2PX (I) 0.10187 0.00000 0.00000 0.10456 -0.25175
4 2PY (I) -0.17243 0.00000 0.00000 -0.16907 -0.25533
5 2PZ (I) 0.00000 0.37688 -0.23467 0.00000 0.00000
6 2S (O) -0.12805 0.00000 0.00000 1.71744 -0.12462
7 2PX (O) 0.02158 0.00000 0.00000 0.46180 -1.09201
8 2PY (O) -0.07521 0.00000 0.00000 -0.62206 -0.87149
9 2PZ (O) 0.00000 0.54831 -0.49947 0.00000 0.00000
10 2 N 1S -0.07434 0.00000 0.00000 -0.01066 -0.01889
11 2S (I) 0.07196 0.00000 0.00000 -0.00728 0.00753
12 2PX (I) 0.08660 0.00000 0.00000 -0.02550 -0.03699
13 2PY (I) 0.37386 0.00000 0.00000 0.05001 0.05175
14 2PZ (I) 0.00000 0.05733 0.37911 0.00000 0.00000
15 2S (O) 0.33750 0.00000 0.00000 0.22463 0.16565
16 2PX (O) 0.12143 0.00000 0.00000 -0.03030 -0.07897
17 2PY (O) 0.42777 0.00000 0.00000 0.02392 0.18030
18 2PZ (O) 0.00000 0.04906 0.67183 0.00000 0.00000
19 3 H 1S (I) -0.03483 0.00000 0.00000 -0.08096 0.08171
20 1S (O) -0.00277 0.00000 0.00000 -1.15735 1.68106
21 4 H 1S (I) 0.08555 0.00000 0.00000 -0.08650 -0.06354
22 1S (O) 0.13742 0.00000 0.00000 -1.47130 -1.33364
23 5 N 1S 0.00580 0.00000 0.00000 -0.00071 0.02764
24 2S (I) -0.02917 0.00000 0.00000 0.01019 -0.03526
25 2PX (I) -0.00301 0.00000 0.00000 -0.01393 -0.10671
26 2PY (I) -0.40370 0.00000 0.00000 -0.06503 -0.01652
27 2PZ (I) 0.00000 -0.31010 -0.30176 0.00000 0.00000
28 2S (O) 0.06161 0.00000 0.00000 -0.04273 -0.19761
29 2PX (O) 0.06039 0.00000 0.00000 -0.05157 -0.18101
30 2PY (O) -0.41762 0.00000 0.00000 -0.05736 -0.02995
31 2PZ (O) 0.00000 -0.40024 -0.50128 0.00000 0.00000
16
(A')
EIGENVALUES -- 0.12600
1 1 C 1S 0.10096
2 2S (I) -0.02100
3 2PX (I) 0.09962
4 2PY (I) -0.12705
5 2PZ (I) 0.00000
6 2S (O) -1.42988
7 2PX (O) 1.15327
8 2PY (O) -1.10875
9 2PZ (O) 0.00000
10 2 N 1S -0.14814
11 2S (I) 0.04252
12 2PX (I) 0.10892
13 2PY (I) -0.23175
14 2PZ (I) 0.00000
15 2S (O) 1.96642
16 2PX (O) 0.49402
17 2PY (O) -0.87705
18 2PZ (O) 0.00000
19 3 H 1S (I) -0.01797
20 1S (O) 0.02649
21 4 H 1S (I) 0.00244
22 1S (O) -0.04420
23 5 N 1S 0.01665
24 2S (I) 0.00396
25 2PX (I) -0.13098
26 2PY (I) -0.00902
27 2PZ (I) 0.00000
28 2S (O) -0.21457
29 2PX (O) -0.33461
30 2PY (O) 0.08525
31 2PZ (O) 0.00000
Beta Molecular Orbital Coefficients.
1 2 3 4 5
(A') (A') (A') (A') (A')
EIGENVALUES -- -15.90967 -15.86725 -11.64911 -1.70110 -1.34592
1 1 C 1S -0.00018 -0.00020 0.98664 -0.06724 -0.17769
2 2S (I) -0.00142 -0.00134 0.09310 0.08450 0.21470
3 2PX (I) 0.00143 -0.00110 -0.00070 -0.06690 -0.03225
4 2PY (I) 0.00019 0.00100 0.00033 0.04477 0.06653
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
6 2S (O) 0.00403 0.02060 -0.04996 0.04615 0.42858
7 2PX (O) -0.00558 -0.01255 -0.00197 0.05047 -0.00493
8 2PY (O) 0.00248 0.00579 0.00197 -0.01059 -0.01646
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
10 2 N 1S -0.00154 0.98588 0.00011 -0.18779 -0.02839
11 2S (I) -0.00183 0.10047 0.00005 0.18017 0.01975
12 2PX (I) 0.00125 -0.00096 -0.00033 -0.10881 0.26033
13 2PY (I) -0.00018 -0.00506 0.00026 -0.09878 -0.08220
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
15 2S (O) 0.01706 -0.06492 0.00354 0.53800 0.12304
16 2PX (O) -0.01490 0.00421 0.00133 -0.04106 0.13300
17 2PY (O) -0.00021 0.01596 0.00117 -0.12796 -0.07079
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
19 3 H 1S (I) -0.00011 -0.00045 -0.00198 0.01568 0.10684
20 1S (O) 0.00259 0.00184 0.01312 -0.02497 0.00545
21 4 H 1S (I) -0.00071 -0.00152 -0.00187 0.02570 0.09136
22 1S (O) 0.00073 -0.00229 0.01302 0.00396 -0.01812
23 5 N 1S 0.98586 0.00127 -0.00010 -0.12578 0.11413
24 2S (I) 0.09283 -0.00183 -0.00129 0.14682 -0.12721
25 2PX (I) 0.00451 -0.00031 -0.00055 0.16350 -0.09264
26 2PY (I) 0.00068 -0.00044 0.00035 0.01852 -0.03349
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S (O) -0.04717 0.01881 0.00307 0.21463 -0.32645
29 2PX (O) -0.01618 0.01088 0.00258 0.04103 -0.06919
30 2PY (O) -0.00345 0.00092 -0.00173 0.00646 -0.00133
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A') (A') (A') (A") (A')
EIGENVALUES -- -1.09622 -0.99464 -0.89447 -0.84960 -0.76767
1 1 C 1S 0.09302 -0.00757 -0.00879 0.00000 0.00641
2 2S (I) -0.10641 0.00913 0.01244 0.00000 -0.01551
3 2PX (I) -0.17368 0.35005 -0.09314 0.00000 -0.08937
4 2PY (I) 0.28014 0.22986 0.14414 0.00000 -0.13668
5 2PZ (I) 0.00000 0.00000 0.00000 0.17860 0.00000
6 2S (O) -0.38806 0.07130 -0.00712 0.00000 0.05861
7 2PX (O) -0.04948 0.28034 -0.09640 0.00000 -0.08171
8 2PY (O) 0.14605 0.22042 0.05525 0.00000 -0.04122
9 2PZ (O) 0.00000 0.00000 0.00000 0.17025 0.00000
10 2 N 1S -0.09623 -0.01521 0.06342 0.00000 -0.06831
11 2S (I) 0.08719 0.01954 -0.07255 0.00000 0.06521
12 2PX (I) 0.16868 0.00328 0.21389 0.00000 0.15690
13 2PY (I) -0.04279 0.15489 -0.12452 0.00000 0.35625
14 2PZ (I) 0.00000 0.00000 0.00000 0.39764 0.00000
15 2S (O) 0.41914 0.03009 -0.26970 0.00000 0.26720
16 2PX (O) 0.10339 -0.02747 0.17984 0.00000 0.11701
17 2PY (O) -0.07857 0.13208 -0.10509 0.00000 0.41833
18 2PZ (O) 0.00000 0.00000 0.00000 0.43878 0.00000
19 3 H 1S (I) -0.12344 0.22935 -0.01929 0.00000 -0.11752
20 1S (O) -0.04328 0.06210 0.01210 0.00000 -0.10391
21 4 H 1S (I) -0.19080 -0.16302 -0.06561 0.00000 0.12486
22 1S (O) -0.05500 -0.05017 -0.04984 0.00000 0.11837
23 5 N 1S 0.08965 -0.03367 -0.14146 0.00000 -0.01858
24 2S (I) -0.09554 0.03144 0.12983 0.00000 0.00214
25 2PX (I) 0.01313 -0.03294 -0.33007 0.00000 -0.23336
26 2PY (I) 0.00353 0.05115 -0.13410 0.00000 0.12551
27 2PZ (I) 0.00000 0.00000 0.00000 0.20171 0.00000
28 2S (O) -0.33636 0.12824 0.63972 0.00000 0.13825
29 2PX (O) -0.01935 -0.01839 -0.21326 0.00000 -0.17940
30 2PY (O) 0.01597 0.03652 -0.10292 0.00000 0.14480
31 2PZ (O) 0.00000 0.00000 0.00000 0.18984 0.00000
11 12 13 14 15
(A") (A') (A") (A') (A')
EIGENVALUES -- -0.29531 -0.14499 -0.07041 0.02597 0.06863
1 1 C 1S 0.00000 -0.07029 0.00000 -0.12006 0.00432
2 2S (I) 0.00000 0.09548 0.00000 0.07568 -0.02370
3 2PX (I) 0.00000 -0.14317 0.00000 0.16212 -0.23401
4 2PY (I) 0.00000 0.08595 0.00000 -0.16677 -0.27584
5 2PZ (I) 0.39337 0.00000 -0.18535 0.00000 0.00000
6 2S (O) 0.00000 0.52125 0.00000 1.62583 0.03029
7 2PX (O) 0.00000 -0.03730 0.00000 0.58815 -1.06203
8 2PY (O) 0.00000 -0.00796 0.00000 -0.57689 -0.93316
9 2PZ (O) 0.59422 0.00000 -0.41984 0.00000 0.00000
10 2 N 1S 0.00000 0.05007 0.00000 -0.01925 -0.02019
11 2S (I) 0.00000 -0.03470 0.00000 -0.00275 0.00676
12 2PX (I) 0.00000 -0.07710 0.00000 -0.00230 -0.02206
13 2PY (I) 0.00000 -0.17332 0.00000 0.06259 0.06862
14 2PZ (I) -0.05808 0.00000 0.35306 0.00000 0.00000
15 2S (O) 0.00000 -0.26522 0.00000 0.28068 0.16126
16 2PX (O) 0.00000 -0.19233 0.00000 0.03991 -0.04158
17 2PY (O) 0.00000 -0.24587 0.00000 0.03119 0.21773
18 2PZ (O) -0.11796 0.00000 0.61899 0.00000 0.00000
19 3 H 1S (I) 0.00000 -0.00916 0.00000 -0.08898 0.06929
20 1S (O) 0.00000 -0.17658 0.00000 -1.28484 1.57978
21 4 H 1S (I) 0.00000 -0.03479 0.00000 -0.07952 -0.06662
22 1S (O) 0.00000 -0.36544 0.00000 -1.31260 -1.47109
23 5 N 1S 0.00000 -0.00660 0.00000 -0.00223 0.02774
24 2S (I) 0.00000 0.02716 0.00000 0.00700 -0.03560
25 2PX (I) 0.00000 -0.05972 0.00000 0.00444 -0.09767
26 2PY (I) 0.00000 0.40360 0.00000 -0.11808 -0.03969
27 2PZ (I) -0.27465 0.00000 -0.35069 0.00000 0.00000
28 2S (O) 0.00000 -0.09155 0.00000 0.00517 -0.16942
29 2PX (O) 0.00000 -0.18001 0.00000 0.00685 -0.14612
30 2PY (O) 0.00000 0.61770 0.00000 -0.17319 -0.06559
31 2PZ (O) -0.36691 0.00000 -0.60785 0.00000 0.00000
16
(A')
EIGENVALUES -- 0.13152
1 1 C 1S 0.10084
2 2S (I) -0.00765
3 2PX (I) 0.06894
4 2PY (I) -0.11483
5 2PZ (I) 0.00000
6 2S (O) -1.46262
7 2PX (O) 1.14258
8 2PY (O) -1.12611
9 2PZ (O) 0.00000
10 2 N 1S -0.14325
11 2S (I) 0.04086
12 2PX (I) 0.11425
13 2PY (I) -0.22982
14 2PZ (I) 0.00000
15 2S (O) 1.93833
16 2PX (O) 0.50641
17 2PY (O) -0.87398
18 2PZ (O) 0.00000
19 3 H 1S (I) -0.01787
20 1S (O) 0.07297
21 4 H 1S (I) 0.00847
22 1S (O) -0.04792
23 5 N 1S 0.01634
24 2S (I) 0.00587
25 2PX (I) -0.12697
26 2PY (I) 0.01416
27 2PZ (I) 0.00000
28 2S (O) -0.20167
29 2PX (O) -0.32923
30 2PY (O) 0.13765
31 2PZ (O) 0.00000
ALPHA DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 1.02028
2 2S (I) 0.03361 0.08192
3 2PX (I) -0.00256 -0.00291 0.19701
4 2PY (I) 0.00126 0.00597 0.00847 0.19246
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.01888
6 2S (O) -0.17037 0.14347 0.05032 -0.04397 0.00000
7 2PX (O) -0.00975 0.00830 0.12699 0.04429 0.00000
8 2PY (O) 0.01464 -0.01286 0.04668 0.10982 0.00000
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.01732
10 2 N 1S 0.00564 -0.00882 0.01871 -0.01606 0.00000
11 2S (I) -0.00470 0.00597 -0.01554 0.01468 0.00000
12 2PX (I) -0.02135 0.02618 -0.05550 0.06224 0.00000
13 2PY (I) 0.03083 -0.04752 0.08408 -0.07971 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.04883
15 2S (O) -0.00176 0.00737 -0.07471 0.05289 0.00000
16 2PX (O) -0.00570 0.00794 -0.04187 0.02494 0.00000
17 2PY (O) 0.03034 -0.04715 0.08204 -0.10357 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.05387
19 3 H 1S (I) -0.03611 0.04142 0.10897 0.03966 0.00000
20 1S (O) 0.00958 0.00501 0.04075 0.01178 0.00000
21 4 H 1S (I) -0.03338 0.03522 -0.02853 -0.11457 0.00000
22 1S (O) 0.01626 -0.00651 0.00125 -0.06564 0.00000
23 5 N 1S -0.00201 0.00050 -0.00525 0.00051 0.00000
24 2S (I) 0.00011 -0.00131 0.00650 0.00042 0.00000
25 2PX (I) 0.01044 -0.01279 0.03812 -0.02444 0.00000
26 2PY (I) -0.01243 0.02077 -0.03545 0.01776 0.00000
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.04062
28 2S (O) 0.01150 -0.01225 0.03436 -0.00888 0.00000
29 2PX (O) 0.01613 -0.01780 0.04844 -0.03164 0.00000
30 2PY (O) -0.01979 0.02800 -0.05203 0.03017 0.00000
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.03918
6 7 8 9 10
6 2S (O) 0.35838
7 2PX (O) 0.02996 0.10128
8 2PY (O) -0.04345 0.04914 0.07562
9 2PZ (O) 0.00000 0.00000 0.00000 0.01588
10 2 N 1S 0.04324 -0.02203 0.00394 0.00000 1.02824
11 2S (I) -0.02068 0.01039 0.00230 0.00000 0.04438
12 2PX (I) 0.03452 -0.04448 0.01845 0.00000 -0.00666
13 2PY (I) -0.05222 0.02904 -0.01654 0.00000 -0.02914
14 2PZ (I) 0.00000 0.00000 0.00000 0.04479 0.00000
15 2S (O) -0.11914 0.02238 0.00507 0.00000 -0.25583
16 2PX (O) 0.00222 -0.03734 0.00280 0.00000 -0.00687
17 2PY (O) -0.04267 0.01715 -0.03125 0.00000 -0.00035
18 2PZ (O) 0.00000 0.00000 0.00000 0.04942 0.00000
19 3 H 1S (I) 0.10705 0.08269 0.03640 0.00000 0.00800
20 1S (O) 0.01676 0.02693 0.01405 0.00000 0.01244
21 4 H 1S (I) 0.09890 -0.03737 -0.07875 0.00000 -0.00179
22 1S (O) -0.00263 -0.01205 -0.03623 0.00000 -0.01023
23 5 N 1S 0.00878 -0.01026 0.00204 0.00000 0.00302
24 2S (I) -0.00436 0.00688 0.00066 0.00000 -0.00715
25 2PX (I) -0.05464 0.05727 -0.00744 0.00000 -0.03875
26 2PY (I) 0.06736 -0.00630 0.01104 0.00000 -0.00051
27 2PZ (I) 0.00000 0.00000 0.00000 0.03726 0.00000
28 2S (O) 0.00602 -0.00792 0.00167 0.00000 0.04836
29 2PX (O) -0.04093 0.04170 -0.00744 0.00000 -0.00128
30 2PY (O) 0.07587 -0.01859 0.01211 0.00000 0.00801
31 2PZ (O) 0.00000 0.00000 0.00000 0.03594 0.00000
11 12 13 14 15
11 2S (I) 0.06363
12 2PX (I) 0.00172 0.17268
13 2PY (I) 0.02726 0.03208 0.23935
14 2PZ (I) 0.00000 0.00000 0.00000 0.12633
15 2S (O) 0.17868 0.05157 0.12095 0.00000 0.70539
16 2PX (O) 0.00938 0.11515 0.04638 0.00000 0.04620
17 2PY (O) 0.02116 0.04329 0.25232 0.00000 0.09334
18 2PZ (O) 0.00000 0.00000 0.00000 0.13936 0.00000
19 3 H 1S (I) -0.00718 -0.01461 -0.00690 0.00000 -0.04704
20 1S (O) -0.00989 -0.01060 -0.00443 0.00000 -0.03968
21 4 H 1S (I) 0.00025 -0.00492 0.02980 0.00000 -0.00158
22 1S (O) 0.00815 -0.00431 0.06212 0.00000 0.03662
23 5 N 1S -0.00613 0.02397 0.00602 0.00000 0.05263
24 2S (I) 0.00645 -0.03607 -0.01604 0.00000 -0.03525
25 2PX (I) 0.03819 -0.14828 -0.04381 0.00000 0.13515
26 2PY (I) 0.00579 -0.04535 -0.02786 0.00000 -0.03095
27 2PZ (I) 0.00000 0.00000 0.00000 0.10508 0.00000
28 2S (O) -0.02290 0.00412 0.02744 0.00000 -0.25171
29 2PX (O) 0.01364 -0.09492 -0.00474 0.00000 0.04203
30 2PY (O) -0.00257 -0.02576 -0.05571 0.00000 -0.05670
31 2PZ (O) 0.00000 0.00000 0.00000 0.10136 0.00000
16 17 18 19 20
16 2PX (O) 0.09355
17 2PY (O) 0.05973 0.27440
18 2PZ (O) 0.00000 0.00000 0.15374
19 3 H 1S (I) -0.02221 -0.01230 0.00000 0.09212
20 1S (O) -0.01077 -0.00441 0.00000 0.02801 0.01183
21 4 H 1S (I) 0.00419 0.04581 0.00000 -0.01569 -0.01113
22 1S (O) 0.00817 0.07201 0.00000 -0.01749 -0.00605
23 5 N 1S -0.02466 0.00197 0.00000 -0.00354 0.00121
24 2S (I) 0.00061 -0.01386 0.00000 0.00475 0.00170
25 2PX (I) -0.11422 -0.06266 0.00000 0.01622 0.00842
26 2PY (I) -0.05047 -0.06200 0.00000 -0.00300 -0.01994
27 2PZ (I) 0.00000 0.00000 0.11592 0.00000 0.00000
28 2S (O) 0.09701 0.06101 0.00000 0.01034 0.00888
29 2PX (O) -0.06599 -0.00896 0.00000 0.01523 0.01096
30 2PY (O) -0.03820 -0.08623 0.00000 -0.00501 -0.01906
31 2PZ (O) 0.00000 0.00000 0.11182 0.00000 0.00000
21 22 23 24 25
21 4 H 1S (I) 0.09326
22 1S (O) 0.03916 0.03126
23 5 N 1S 0.00169 0.00121 1.03313
24 2S (I) -0.00365 -0.00281 0.02570 0.08441
25 2PX (I) -0.00648 0.00271 0.02597 -0.01027 0.21725
26 2PY (I) -0.00013 -0.02822 0.00335 0.00878 -0.02461
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S (O) -0.00213 0.00536 -0.25811 0.21692 -0.19157
29 2PX (O) -0.00162 0.00938 -0.01060 -0.00111 0.12500
30 2PY (O) -0.00245 -0.03459 -0.00144 0.00801 -0.04080
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 2PY (I) 0.36135
27 2PZ (I) 0.00000 0.08740
28 2S (O) -0.05568 0.00000 0.81223
29 2PX (O) -0.05574 0.00000 -0.07036 0.08343
30 2PY (O) 0.33252 0.00000 -0.04164 -0.06468 0.31280
31 2PZ (O) 0.00000 0.08431 0.00000 0.00000 0.00000
31
31 2PZ (O) 0.08133
BETA DENSITY MATRIX.
1 2 3 4 5
1 1 C 1S 1.01839
2 2S (I) 0.03784 0.07371
3 2PX (I) -0.00902 0.00926 0.17488
4 2PY (I) 0.00767 -0.00570 0.02545 0.17720
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.03190
6 2S (O) -0.16475 0.13218 0.07089 -0.07078 0.00000
7 2PX (O) -0.01086 0.01094 0.11980 0.04977 0.00000
8 2PY (O) 0.01674 -0.01646 0.05157 0.10362 0.00000
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.03041
10 2 N 1S 0.00775 -0.01133 0.02398 -0.02128 0.00000
11 2S (I) -0.00658 0.00832 -0.02018 0.01903 0.00000
12 2PX (I) -0.02447 0.02898 -0.06320 0.06984 0.00000
13 2PY (I) 0.01973 -0.02707 0.05068 -0.05292 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.07102
15 2S (O) -0.01169 0.02045 -0.10089 0.08115 0.00000
16 2PX (O) -0.01056 0.01440 -0.05635 0.03959 0.00000
17 2PY (O) 0.01764 -0.02415 0.04311 -0.07440 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.07837
19 3 H 1S (I) -0.03579 0.04089 0.10953 0.03923 0.00000
20 1S (O) 0.00838 0.00721 0.03890 0.01735 0.00000
21 4 H 1S (I) -0.03495 0.03768 -0.03364 -0.11022 0.00000
22 1S (O) 0.01226 0.00060 -0.01363 -0.05133 0.00000
23 5 N 1S -0.00239 0.00115 -0.00637 0.00167 0.00000
24 2S (I) 0.00119 -0.00312 0.00973 -0.00299 0.00000
25 2PX (I) 0.00780 -0.00832 0.02984 -0.01842 0.00000
26 2PY (I) 0.00697 -0.00912 0.01841 -0.02513 0.00000
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.03603
28 2S (O) 0.00961 -0.00885 0.02746 -0.00354 0.00000
29 2PX (O) 0.01115 -0.00912 0.03227 -0.01862 0.00000
30 2PY (O) 0.00114 -0.00479 0.00626 -0.02156 0.00000
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.03391
6 7 8 9 10
6 2S (O) 0.34791
7 2PX (O) 0.03512 0.09977
8 2PY (O) -0.05128 0.05207 0.07510
9 2PZ (O) 0.00000 0.00000 0.00000 0.02899
10 2 N 1S 0.03127 -0.02174 -0.00292 0.00000 1.02621
11 2S (I) -0.00927 0.01057 0.00869 0.00000 0.04692
12 2PX (I) 0.04900 -0.04763 0.02757 0.00000 -0.00134
13 2PY (I) 0.00951 0.02392 0.00870 0.00000 -0.01458
14 2PZ (I) 0.00000 0.00000 0.00000 0.06770 0.00000
15 2S (O) -0.06681 0.01912 0.03388 0.00000 -0.24470
16 2PX (O) 0.01856 -0.04241 0.01240 0.00000 0.00199
17 2PY (O) 0.02920 0.01056 -0.00280 0.00000 0.01208
18 2PZ (O) 0.00000 0.00000 0.00000 0.07470 0.00000
19 3 H 1S (I) 0.10410 0.08214 0.03437 0.00000 0.00878
20 1S (O) 0.01562 0.02552 0.01254 0.00000 0.01743
21 4 H 1S (I) 0.11061 -0.03926 -0.07436 0.00000 -0.00076
22 1S (O) 0.01678 -0.01592 -0.02646 0.00000 -0.00767
23 5 N 1S 0.00984 -0.01114 0.00052 0.00000 0.00430
24 2S (I) -0.00882 0.00839 0.00082 0.00000 -0.00910
25 2PX (I) -0.05089 0.04969 -0.01416 0.00000 -0.03414
26 2PY (I) -0.00293 0.01794 -0.00044 0.00000 -0.02115
27 2PZ (I) 0.00000 0.00000 0.00000 0.03434 0.00000
28 2S (O) 0.01326 -0.00791 0.01188 0.00000 0.04912
29 2PX (O) -0.03053 0.03338 -0.01053 0.00000 0.00589
30 2PY (O) 0.00544 0.00788 -0.00133 0.00000 -0.01878
31 2PZ (O) 0.00000 0.00000 0.00000 0.03232 0.00000
11 12 13 14 15
11 2S (I) 0.06045
12 2PX (I) -0.00508 0.17844
13 2PY (I) 0.01163 0.01191 0.18478
14 2PZ (I) 0.00000 0.00000 0.00000 0.15812
15 2S (O) 0.16693 0.02861 0.05256 0.00000 0.62983
16 2PX (O) -0.00126 0.11324 0.00372 0.00000 0.01902
17 2PY (O) 0.00778 0.02582 0.20431 0.00000 0.03258
18 2PZ (O) 0.00000 0.00000 0.00000 0.17448 0.00000
19 3 H 1S (I) -0.00765 -0.01653 -0.00899 0.00000 -0.04944
20 1S (O) -0.01443 -0.01668 -0.02504 0.00000 -0.06009
21 4 H 1S (I) -0.00064 -0.00617 0.02553 0.00000 -0.00868
22 1S (O) 0.00568 -0.00668 0.04407 0.00000 0.02061
23 5 N 1S -0.00587 0.02647 0.00480 0.00000 0.03286
24 2S (I) 0.00659 -0.03688 -0.01050 0.00000 -0.00851
25 2PX (I) 0.03682 -0.14701 -0.05623 0.00000 0.10784
26 2PY (I) 0.02185 -0.01896 0.07011 0.00000 0.07861
27 2PZ (I) 0.00000 0.00000 0.00000 0.08021 0.00000
28 2S (O) -0.03002 -0.00621 0.00940 0.00000 -0.19943
29 2PX (O) 0.00887 -0.09960 -0.03779 0.00000 0.01350
30 2PY (O) 0.02025 0.00247 0.06884 0.00000 0.07743
31 2PZ (O) 0.00000 0.00000 0.00000 0.07549 0.00000
16 17 18 19 20
16 2PX (O) 0.07710
17 2PY (O) 0.01421 0.23130
18 2PZ (O) 0.00000 0.00000 0.19253
19 3 H 1S (I) -0.02272 -0.01672 0.00000 0.09368
20 1S (O) -0.01442 -0.03028 0.00000 0.03173 0.01751
21 4 H 1S (I) -0.00134 0.04281 0.00000 -0.01707 -0.01581
22 1S (O) -0.00200 0.05321 0.00000 -0.01956 -0.01367
23 5 N 1S -0.01176 0.00343 0.00000 -0.00376 0.00057
24 2S (I) -0.01148 -0.01092 0.00000 0.00495 0.00330
25 2PX (I) -0.10351 -0.08269 0.00000 0.01728 0.01306
26 2PY (I) -0.01570 0.07307 0.00000 -0.00416 -0.01228
27 2PZ (I) 0.00000 0.00000 0.08851 0.00000 0.00000
28 2S (O) 0.04148 0.02993 0.00000 0.01083 0.00871
29 2PX (O) -0.07144 -0.05372 0.00000 0.01661 0.01437
30 2PY (O) -0.00131 0.07424 0.00000 -0.00867 -0.01491
31 2PZ (O) 0.00000 0.00000 0.08330 0.00000 0.00000
21 22 23 24 25
21 4 H 1S (I) 0.09189
22 1S (O) 0.03515 0.02256
23 5 N 1S 0.00183 -0.00024 1.03029
24 2S (I) -0.00305 0.00040 0.03050 0.07334
25 2PX (I) -0.00888 -0.00792 0.02662 -0.00943 0.19999
26 2PY (I) 0.01287 0.01947 0.00975 -0.00883 0.01947
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S (O) -0.00574 0.00327 -0.23827 0.18814 -0.18693
29 2PX (O) -0.00700 -0.00721 0.00339 -0.01350 0.12565
30 2PY (O) 0.01588 0.01958 0.00771 -0.01263 0.00035
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 2PY (I) 0.03783
27 2PZ (I) 0.00000 0.04069
28 2S (O) -0.04820 0.00000 0.71316
29 2PX (O) 0.00814 0.00000 -0.12471 0.08524
30 2PY (O) 0.03406 0.00000 -0.04451 -0.00459 0.03321
31 2PZ (O) 0.00000 0.03829 0.00000 0.00000 0.00000
31
31 2PZ (O) 0.03604
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.03866
2 2S (I) 0.01368 0.15563
3 2PX (I) 0.00000 0.00000 0.37190
4 2PY (I) 0.00000 0.00000 0.00000 0.36966
5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.05078
6 2S (O) -0.06043 0.20987 0.00000 0.00000 0.00000
7 2PX (O) 0.00000 0.00000 0.13054 0.00000 0.00000
8 2PY (O) 0.00000 0.00000 0.00000 0.11290 0.00000
9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.02524
10 2 N 1S 0.00000 -0.00009 -0.00037 -0.00033 0.00000
11 2S (I) -0.00001 0.00095 0.00318 0.00306 0.00000
12 2PX (I) -0.00012 0.00418 0.00857 0.01456 0.00000
13 2PY (I) -0.00014 0.00577 0.01486 0.01020 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00428
15 2S (O) -0.00053 0.00655 0.02884 0.02249 0.00000
16 2PX (O) -0.00117 0.00711 0.00580 0.01526 0.00000
17 2PY (O) -0.00354 0.02318 0.02961 0.01232 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.02281
19 3 H 1S (I) -0.00150 0.01684 0.06366 0.00718 0.00000
20 1S (O) 0.00149 0.00500 0.01793 0.00205 0.00000
21 4 H 1S (I) -0.00138 0.01465 0.00446 0.06572 0.00000
22 1S (O) 0.00234 -0.00240 0.00070 0.02675 0.00000
23 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
24 2S (I) 0.00000 0.00000 -0.00002 0.00000 0.00000
25 2PX (I) 0.00000 -0.00002 -0.00016 -0.00004 0.00000
26 2PY (I) 0.00000 0.00000 -0.00001 0.00000 0.00000
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00001
28 2S (O) 0.00004 -0.00048 -0.00207 -0.00013 0.00000
29 2PX (O) 0.00020 -0.00191 -0.00731 -0.00173 0.00000
30 2PY (O) 0.00004 -0.00053 -0.00157 0.00004 0.00000
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00114
6 7 8 9 10
6 2S (O) 0.70628
7 2PX (O) 0.00000 0.20105
8 2PY (O) 0.00000 0.00000 0.15072
9 2PZ (O) 0.00000 0.00000 0.00000 0.04487
10 2 N 1S 0.00302 0.00274 0.00007 0.00000 2.05445
11 2S (I) -0.00647 -0.00603 0.00323 0.00000 0.01780
12 2PX (I) 0.00832 0.00089 0.00637 0.00000 0.00000
13 2PY (I) 0.00435 0.00733 0.00012 0.00000 0.00000
14 2PZ (I) 0.00000 0.00000 0.00000 0.01415 0.00000
15 2S (O) -0.08501 -0.01776 0.01703 0.00000 -0.09221
16 2PX (O) 0.00740 -0.00928 0.00517 0.00000 0.00000
17 2PY (O) 0.00490 0.00943 -0.00346 0.00000 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.05579 0.00000
19 3 H 1S (I) 0.07300 0.07961 0.01068 0.00000 0.00000
20 1S (O) 0.02192 0.02940 0.00466 0.00000 0.00026
21 4 H 1S (I) 0.07191 0.00923 0.07510 0.00000 0.00000
22 1S (O) 0.00954 0.00392 0.03579 0.00000 -0.00013
23 5 N 1S 0.00008 0.00034 0.00001 0.00000 0.00000
24 2S (I) -0.00043 -0.00150 0.00005 0.00000 -0.00004
25 2PX (I) -0.00343 -0.00873 -0.00070 0.00000 -0.00054
26 2PY (I) -0.00068 0.00038 0.00008 0.00000 -0.00004
27 2PZ (I) 0.00000 0.00000 0.00000 0.00130 0.00000
28 2S (O) 0.00233 0.00404 0.00112 0.00000 0.00415
29 2PX (O) -0.01518 -0.02479 -0.00261 0.00000 0.00045
30 2PY (O) -0.00559 -0.00156 0.00077 0.00000 -0.00025
31 2PZ (O) 0.00000 0.00000 0.00000 0.00811 0.00000
11 12 13 14 15
11 2S (I) 0.12408
12 2PX (I) 0.00000 0.35112
13 2PY (I) 0.00000 0.00000 0.42413
14 2PZ (I) 0.00000 0.00000 0.00000 0.28445
15 2S (O) 0.25997 0.00000 0.00000 0.00000 1.33521
16 2PX (O) 0.00000 0.11785 0.00000 0.00000 0.00000
17 2PY (O) 0.00000 0.00000 0.23563 0.00000 0.00000
18 2PZ (O) 0.00000 0.00000 0.00000 0.16194 0.00000
19 3 H 1S (I) -0.00001 -0.00005 0.00001 0.00000 -0.00286
20 1S (O) -0.00136 -0.00135 0.00048 0.00000 -0.01743
21 4 H 1S (I) 0.00000 0.00000 -0.00006 0.00000 -0.00025
22 1S (O) 0.00068 -0.00017 -0.00470 0.00000 0.00911
23 5 N 1S -0.00003 -0.00037 -0.00002 0.00000 0.00364
24 2S (I) 0.00085 0.00835 0.00070 0.00000 -0.01009
25 2PX (I) 0.00858 0.05222 0.00491 0.00000 0.04415
26 2PY (I) 0.00073 0.00315 0.00103 0.00000 0.00200
27 2PZ (I) 0.00000 0.00000 0.00000 0.00660 0.00000
28 2S (O) -0.01221 0.00038 -0.00154 0.00000 -0.21183
29 2PX (O) 0.00976 0.03903 0.00346 0.00000 0.03124
30 2PY (O) 0.00177 0.00189 0.00175 0.00000 0.00269
31 2PZ (O) 0.00000 0.00000 0.00000 0.02682 0.00000
16 17 18 19 20
16 2PX (O) 0.17065
17 2PY (O) 0.00000 0.50570
18 2PZ (O) 0.00000 0.00000 0.34627
19 3 H 1S (I) -0.00395 0.00084 0.00000 0.18581
20 1S (O) -0.00685 0.00310 0.00000 0.03858 0.02934
21 4 H 1S (I) 0.00007 -0.00667 0.00000 -0.00015 -0.00261
22 1S (O) 0.00053 -0.03175 0.00000 -0.00359 -0.00624
23 5 N 1S 0.00360 -0.00012 0.00000 0.00000 0.00000
24 2S (I) 0.00471 0.00248 0.00000 0.00000 0.00001
25 2PX (I) 0.04368 0.01181 0.00000 0.00000 0.00006
26 2PY (I) 0.00538 0.00147 0.00000 0.00000 0.00001
27 2PZ (I) 0.00000 0.00000 0.03100 0.00000 0.00000
28 2S (O) -0.07791 -0.01180 0.00000 0.00001 0.00030
29 2PX (O) 0.02811 0.00975 0.00000 0.00005 0.00109
30 2PY (O) 0.00614 -0.00520 0.00000 0.00000 0.00017
31 2PZ (O) 0.00000 0.00000 0.09162 0.00000 0.00000
21 22 23 24 25
21 4 H 1S (I) 0.18515
22 1S (O) 0.04799 0.05381
23 5 N 1S 0.00000 0.00000 2.06342
24 2S (I) 0.00000 -0.00004 0.01095 0.15775
25 2PX (I) 0.00000 -0.00007 0.00000 0.00000 0.41725
26 2PY (I) 0.00000 0.00011 0.00000 0.00000 0.00000
27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S (O) -0.00004 0.00061 -0.09145 0.30468 0.00000
29 2PX (O) -0.00013 0.00023 0.00000 0.00000 0.12933
30 2PY (O) -0.00019 0.00147 0.00000 0.00000 0.00000
31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 2PY (I) 0.39918
27 2PZ (I) 0.00000 0.12809
28 2S (O) 0.00000 0.00000 1.52539
29 2PX (O) 0.00000 0.00000 0.00000 0.16866
30 2PY (O) 0.18916 0.00000 0.00000 0.00000 0.34600
31 2PZ (O) 0.00000 0.06327 0.00000 0.00000 0.00000
31
31 2PZ (O) 0.11737
Gross orbital populations:
TOTAL ALPHA BETA SPIN
1 1 C 1S 1.98763 0.99401 0.99362 0.00040
2 2S (I) 0.45796 0.23594 0.22202 0.01393
3 2PX (I) 0.66850 0.34827 0.32023 0.02804
4 2PY (I) 0.65997 0.33856 0.32142 0.01714
5 2PZ (I) 0.10427 0.03969 0.06458 -0.02488
6 2S (O) 0.94568 0.46950 0.47618 -0.00667
7 2PX (O) 0.40925 0.20459 0.20466 -0.00007
8 2PY (O) 0.41710 0.20451 0.21259 -0.00808
9 2PZ (O) 0.14947 0.05784 0.09163 -0.03379
10 2 N 1S 1.98893 0.99464 0.99429 0.00035
11 2S (I) 0.40851 0.20814 0.20036 0.00778
12 2PX (I) 0.61483 0.30349 0.31134 -0.00785
13 2PY (I) 0.70825 0.38915 0.31910 0.07004
14 2PZ (I) 0.49825 0.22473 0.27351 -0.04878
15 2S (O) 1.32496 0.66658 0.65838 0.00820
16 2PX (O) 0.32230 0.15084 0.17146 -0.02062
17 2PY (O) 0.78766 0.39576 0.39190 0.00386
18 2PZ (O) 0.70943 0.32723 0.38219 -0.05496
19 3 H 1S (I) 0.46417 0.23099 0.23318 -0.00219
20 1S (O) 0.11999 0.05906 0.06093 -0.00187
21 4 H 1S (I) 0.46279 0.23300 0.22979 0.00321
22 1S (O) 0.14450 0.07805 0.06645 0.01160
23 5 N 1S 1.99005 0.99523 0.99482 0.00041
24 2S (I) 0.47842 0.24969 0.22873 0.02096
25 2PX (I) 0.69831 0.36001 0.33830 0.02171
26 2PY (I) 0.60194 0.52868 0.07326 0.45542
27 2PZ (I) 0.23028 0.15292 0.07736 0.07556
28 2S (O) 1.43358 0.74394 0.68964 0.05430
29 2PX (O) 0.36769 0.18296 0.18473 -0.00176
30 2PY (O) 0.53701 0.43439 0.10262 0.33177
31 2PZ (O) 0.30832 0.19759 0.11073 0.08686
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.953154 0.259562 0.331913 0.316334 -0.061126
2 N 0.259562 6.998004 -0.029175 -0.033338 0.168059
3 H 0.331913 -0.029175 0.292318 -0.012602 0.001712
4 H 0.316334 -0.033338 -0.012602 0.334946 0.001952
5 N -0.061126 0.168059 0.001712 0.001952 6.534999
Total atomic charges:
1
1 C 0.200164
2 N -0.363112
3 H 0.415835
4 H 0.392708
5 N 0.354405
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 1.008707
2 N -0.363112
3 H 0.000000
4 H 0.000000
5 N 0.354405
Sum of Mulliken charges= 1.00000
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.047749 -0.034039 0.002614 -0.009819 -0.020488
2 N -0.034039 0.146388 0.002416 -0.001909 -0.154848
3 H 0.002614 0.002416 -0.012032 0.003075 -0.000140
4 H -0.009819 -0.001909 0.003075 0.015241 0.008223
5 N -0.020488 -0.154848 -0.000140 0.008223 1.212486
Total atomic spin densities:
1
1 C -0.013984
2 N -0.041992
3 H -0.004067
4 H 0.014810
5 N 1.045233
Sum of Mulliken spin densities= 1.00000
Fermi contact analysis (atomic units).
1
1 C 0.079044
2 N 0.126663
3 H -0.001938
4 H 0.002666
5 N 0.181904
Electronic spatial extent (au): = 118.7384
Charge= 1.0000 electrons
Dipole moment (Debye):
X= 3.3988 Y= -3.2448 Z= 0.0000 Tot= 4.6990
Quadrupole moment (Debye-Ang):
XX= -8.9952 YY= -14.0902 ZZ= -14.6771
XY= -2.9210 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 12.6324 YYY= -6.7235 ZZZ= 0.0000 XYY= 1.7380
XXY= -1.6853 XXZ= 0.0000 XZZ= -0.0655 YZZ= -0.5413
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -74.6708 YYYY= -29.4467 ZZZZ= -11.2243 XXXY= 10.0673
XXXZ= 0.0000 YYYX= 8.6763 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -20.2185 XXZZ= -15.9929 YYZZ= -7.8854
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5610
N-N= 5.983464751698D+01 E-N=-4.559283463339D+02 KE= 1.462242915893D+02
Symmetry A' KE= 7.291968665549D+01
Symmetry A" KE= 1.442118360191D+00
Exact polarizability: 28.698 -3.372 15.036 0.000 0.000 7.824
Approx polarizability: 26.223 -1.575 12.675 0.000 0.000 6.238
Test job not archived.
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0IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM...
------
0 KIN HUBBARD
Job cpu time: 0 days 0 hours 1 minutes 23.3 seconds.
File lengths (MBytes): RWF= 9 Int= 2 D2E= 0 Chk= 1 Scr= 0
0Normal termination of Gaussian 92.
real 2:09.50
user 1:09.28
sys 14.20
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