|
|
Entering Gaussian System, Link 0=/loclib/g94/exe/g94
Initial command:
/loclib/g94/exe/l1.exe /tmp/jkl/g94-35988.inp -scrdir=/tmp/jkl/
Entering Link 1 = /loclib/g94/exe/l1.exe PID= 35989.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is
based on the the Gaussian 92(TM) system (copyright 1992
Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
Carnegie Mellon University), and the Gaussian 82(TM) system
(copyright 1983 Carnegie Mellon University). Gaussian is a
federally registered trademark of Gaussian, Inc.
This software 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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
Cite this work as:
Gaussian 94, Revision C.3,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe,
C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
**************************************************
Gaussian 94: CrayXMP-Unicos-G94RevC.3 26-Sep-1995
17-Jun-1997
**************************************************
%chk=ch3oh.chk
---------------------
# HF/STO-3G fopt test
---------------------
1/18=20,38=1/1,3;
2/9=110,12=2,14=103,17=6,18=5/2;
3/11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1//3(1);
99//99;
2/9=110/2;
3/11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1//3(-5);
2/9=110/2;
3/11=9,25=1,30=1,39=1/1,3;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
----------------------------------------
Methanol, Frequences from the checkpoint
----------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O 1 ROC
H 2 ROH 1 ACOH
H 1 RH4C 2 AH4O 3 TH4H 0
H 1 RHEC 2 AHEO 3 THEH 0
H 1 RHEC 2 AHEO 3 -THEH 0
Variables:
ROC 1.433
ROH 0.991
ACOH 103.8
RH4C 1.092
AH4O 107.7
RHEC 1.095
AHEO 112.4
TH4H 180.
THEH 61.1
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.433 estimate D2E/DX2 !
! R2 R(3,2) 0.991 estimate D2E/DX2 !
! R3 R(4,1) 1.092 estimate D2E/DX2 !
! R4 R(5,1) 1.095 estimate D2E/DX2 !
! R5 R(6,1) 1.095 estimate D2E/DX2 !
! A1 A(1,2,3) 103.8 estimate D2E/DX2 !
! A2 A(2,1,4) 107.7 estimate D2E/DX2 !
! A3 A(2,1,5) 112.4 estimate D2E/DX2 !
! A4 A(4,1,5) 108.0476 estimate D2E/DX2 !
! A5 A(2,1,6) 112.4 estimate D2E/DX2 !
! A6 A(4,1,6) 108.0476 estimate D2E/DX2 !
! A7 A(5,1,6) 108.0761 estimate D2E/DX2 !
! D1 D(3,2,1,4) 180. estimate D2E/DX2 !
! D2 D(3,2,1,5) 61.1 estimate D2E/DX2 !
! D3 D(3,2,1,6) -61.1 estimate D2E/DX2 !
-----------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 25 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.000000 0.000000 0.000000
2 8 0.000000 0.000000 1.433000
3 1 0.962394 0.000000 1.669387
4 1 -1.040306 0.000000 -0.332004
5 1 0.489264 -0.886301 -0.417272
6 1 0.489264 0.886301 -0.417272
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.433000 0.000000
3 H 1.926929 0.991000 0.000000
4 H 1.092000 2.048774 2.831320 0.000000
5 H 1.095000 2.109127 2.315929 1.769855 0.000000
6 H 1.095000 2.109127 2.315929 1.769855 1.772602
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050034 0.664824 0.000000
2 8 0.050034 -0.768176 0.000000
3 1 -0.912360 -1.004562 0.000000
4 1 1.090341 0.996828 0.000000
5 1 -0.439230 1.082096 0.886301
6 1 -0.439230 1.082096 -0.886301
----------------------------------------------------------
Rotational constants (GHZ): 125.8344227 24.5209745 23.5502658
Isotopes: C-12,O-16,H-1,H-1,H-1,H-1
Standard basis: STO-3G (5D, 7F)
There are 11 symmetry adapted basis functions of A' symmetry.
There are 3 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.554.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
14 basis functions 42 primitive gaussians
9 alpha electrons 9 beta electrons
nuclear repulsion energy 39.9728826774 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 2.331E-01
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 825372.
SCF Done: E(RHF) = -113.549192504 A.U. after 10 cycles
Convg = 0.6789E-08 -V/T = 2.0083
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.26349 -11.08579 -1.27863 -0.87694 -0.61090
Alpha occ. eigenvalues -- -0.57127 -0.51701 -0.41883 -0.35953
Alpha virt. eigenvalues -- 0.57307 0.65044 0.69696 0.72333 0.73385
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.718250 0.263462 -0.041885 0.379219 0.376203 0.376203
2 O 0.263462 7.810917 0.252497 -0.017793 -0.014518 -0.014518
3 H -0.041885 0.252497 0.618593 0.003648 -0.003476 -0.003476
4 H 0.379219 -0.017793 0.003648 0.610515 -0.022527 -0.022527
5 H 0.376203 -0.014518 -0.003476 -0.022527 0.636522 -0.026171
6 H 0.376203 -0.014518 -0.003476 -0.022527 -0.026171 0.636522
Total atomic charges:
1
1 C -0.071451
2 O -0.280047
3 H 0.174099
4 H 0.069465
5 H 0.053967
6 H 0.053967
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.105948
2 O -0.105948
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 82.8955
Charge= 0.0000 electrons
Dipole moment (Debye):
X= -1.2364 Y= 0.8668 Z= 0.0000 Tot= 1.5100
Quadrupole moment (Debye-Ang):
XX= -11.0340 YY= -12.5289 ZZ= -12.3774
XY= 1.4296 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= -0.4417 YYY= -4.6010 ZZZ= 0.0000 XYY= -1.3227
XXY= -2.1328 XXZ= 0.0000 XZZ= -0.4325 YZZ= -1.0457
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -17.2007 YYYY= -56.5718 ZZZZ= -15.4367 XXXY= -0.4381
XXXZ= 0.0000 YYYX= -0.7277 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.2918 XXZZ= -5.7161 YYZZ= -11.8307
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1444
N-N= 3.997288267738E+01 E-N=-3.476893049829E+02 KE= 1.126099023072E+02
Symmetry A' KE= 1.056340987786E+02
Symmetry A" KE= 6.975803528617E+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000615478 0.000000000 -0.000462203
2 8 -0.000064184 0.000000000 -0.000237913
3 1 0.000125127 0.000000000 0.000178990
4 1 0.000390746 0.000000000 0.000332374
5 1 0.000081895 -0.000079334 0.000094376
6 1 0.000081895 0.000079334 0.000094376
-------------------------------------------------------------------
Cartesian Forces: Max 0.000615478 RMS 0.000236623
Internal Forces: Max 0.000473301 RMS 0.000180383
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.40561
R2 0.00000 0.49306
R3 0.00000 0.00000 0.34583
R4 0.00000 0.00000 0.00000 0.34241
R5 0.00000 0.00000 0.00000 0.00000 0.34241
A1 0.00000 0.00000 0.00000 0.00000 0.00000
A2 0.00000 0.00000 0.00000 0.00000 0.00000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A5 0.00000 0.00000 0.00000 0.00000 0.00000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
A7 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
A1 A2 A3 A4 A5
A1 0.16000
A2 0.00000 0.16000
A3 0.00000 0.00000 0.16000
A4 0.00000 0.00000 0.00000 0.16000
A5 0.00000 0.00000 0.00000 0.00000 0.16000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
A7 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
A6 A7 D1 D2 D3
A6 0.16000
A7 0.00000 0.16000
D1 0.00000 0.00000 0.01255
D2 0.00000 0.00000 0.00000 0.01255
D3 0.00000 0.00000 0.00000 0.00000 0.01255
Eigenvalues --- 0.01255 0.09785 0.10336 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.34241 0.34241 0.34583
Eigenvalues --- 0.40561 0.493061000.000001000.000001000.00000
RFO step: Lambda=-2.14450411E-06.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00085330 RMS(Int)= 0.00000093
Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000027
TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.70798 -0.00006 0.00000 -0.00015 -0.00015 2.70783
R2 1.87272 0.00016 0.00000 0.00033 0.00033 1.87305
R3 2.06358 -0.00047 0.00000 -0.00137 -0.00137 2.06221
R4 2.06925 0.00006 0.00000 0.00019 0.00019 2.06944
R5 2.06925 0.00006 0.00000 0.00019 0.00019 2.06944
A1 1.81165 0.00027 0.00000 0.00169 0.00169 1.81334
A2 1.87972 -0.00022 0.00000 -0.00136 -0.00136 1.87836
A3 1.96175 -0.00011 0.00000 -0.00073 -0.00073 1.96102
A4 1.88579 0.00018 0.00000 0.00113 0.00113 1.88692
A5 1.96175 -0.00011 0.00000 -0.00073 -0.00073 1.96102
A6 1.88579 0.00018 0.00000 0.00113 0.00113 1.88692
A7 1.88628 0.00012 0.00000 0.00069 0.00069 1.88698
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 1.06640 -0.00001 0.00000 -0.00009 -0.00009 1.06631
D3 -1.06640 0.00001 0.00000 0.00009 0.00009 -1.06631
Item Value Threshold Converged?
Maximum Force 0.000473 0.000450 NO
RMS Force 0.000180 0.000300 YES
Maximum Displacement 0.001882 0.001800 NO
RMS Displacement 0.000853 0.001200 YES
Predicted change in Energy=-1.072227E-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 -0.050157 0.000000 -0.665567
2 8 -0.050017 0.000000 0.767356
3 1 0.912172 0.000000 1.005312
4 1 -1.090257 0.000000 -0.995833
5 1 0.439335 -0.886605 -1.082188
6 1 0.439335 0.886605 -1.082188
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.432923 0.000000
3 H 1.928190 0.991176 0.000000
4 H 1.091276 2.047177 2.830954 0.000000
5 H 1.095100 2.108637 2.316744 1.770078 0.000000
6 H 1.095100 2.108637 2.316744 1.770078 1.773210
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050065 0.665047 0.000000
2 8 0.050065 -0.767876 0.000000
3 1 -0.912101 -1.005927 0.000000
4 1 1.090132 0.995415 0.000000
5 1 -0.439468 1.081620 0.886605
6 1 -0.439468 1.081620 -0.886605
----------------------------------------------------------
Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512
Isotopes: C-12,O-16,H-1,H-1,H-1,H-1
Standard basis: STO-3G (5D, 7F)
There are 11 symmetry adapted basis functions of A' symmetry.
There are 3 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.554.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
14 basis functions 42 primitive gaussians
9 alpha electrons 9 beta electrons
nuclear repulsion energy 39.9756262095 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 2.330E-01
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 825372.
SCF Done: E(RHF) = -113.549193145 A.U. after 7 cycles
Convg = 0.3500E-08 -V/T = 2.0083
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000276565 0.000000000 0.000081290
2 8 -0.000030266 0.000000000 0.000194815
3 1 -0.000059380 0.000000000 -0.000130382
4 1 -0.000151089 0.000000000 -0.000077808
5 1 -0.000017915 0.000045225 -0.000033957
6 1 -0.000017915 -0.000045225 -0.000033957
-------------------------------------------------------------------
Cartesian Forces: Max 0.000276565 RMS 0.000099558
Internal Forces: Max 0.000210368 RMS 0.000080988
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2
Trust test= 5.98E-01 RLast= 3.30E-03 DXMaxT set to 3.00E-01
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.40905
R2 -0.00587 0.50180
R3 0.01328 -0.01771 0.37794
R4 -0.00218 0.00316 -0.00626 0.34355
R5 -0.00218 0.00316 -0.00626 0.00114 0.34355
A1 -0.01228 0.01976 -0.04279 0.00726 0.00726
A2 0.00391 -0.00362 0.00332 -0.00116 -0.00116
A3 0.00366 -0.00517 0.00995 -0.00185 -0.00185
A4 -0.00384 0.00422 -0.00581 0.00142 0.00142
A5 0.00366 -0.00517 0.00995 -0.00185 -0.00185
A6 -0.00384 0.00422 -0.00581 0.00142 0.00142
A7 -0.00410 0.00619 -0.01268 0.00224 0.00224
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00039 -0.00078 0.00194 -0.00030 -0.00030
D3 -0.00039 0.00078 -0.00194 0.00030 0.00030
A1 A2 A3 A4 A5
A1 0.20272
A2 -0.01111 0.15721
A3 -0.01206 0.00159 0.16298
A4 0.01153 0.00118 -0.00212 0.16004
A5 -0.01206 0.00159 0.00298 -0.00212 0.16298
A6 0.01153 0.00118 -0.00212 0.00004 -0.00212
A7 0.01389 -0.00272 -0.00368 0.00309 -0.00368
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 -0.00150 0.00071 0.00051 -0.00064 0.00051
D3 0.00150 -0.00071 -0.00051 0.00064 -0.00051
A6 A7 D1 D2 D3
A6 0.16004
A7 0.00309 0.16437
D1 0.00000 0.00000 0.01255
D2 -0.00064 -0.00054 0.00000 0.01259
D3 0.00064 0.00054 0.00000 -0.00003 0.01259
Eigenvalues --- 0.01255 0.09792 0.10347 0.14957 0.16000
Eigenvalues --- 0.16000 0.20552 0.34241 0.34248 0.38062
Eigenvalues --- 0.41705 0.508781000.000001000.000001000.00000
RFO step: Lambda=-6.00178452E-08.
Quartic linear search produced a step of -0.28668.
Iteration 1 RMS(Cart)= 0.00030616 RMS(Int)= 0.00000015
Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007
TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.70783 0.00006 0.00004 0.00007 0.00011 2.70794
R2 1.87305 -0.00009 -0.00010 -0.00002 -0.00012 1.87293
R3 2.06221 0.00017 0.00039 -0.00009 0.00031 2.06252
R4 2.06944 -0.00003 -0.00005 -0.00001 -0.00006 2.06938
R5 2.06944 -0.00003 -0.00005 -0.00001 -0.00006 2.06938
A1 1.81334 -0.00021 -0.00048 -0.00041 -0.00089 1.81245
A2 1.87836 0.00002 0.00039 -0.00034 0.00005 1.87840
A3 1.96102 0.00005 0.00021 0.00001 0.00022 1.96124
A4 1.88692 -0.00004 -0.00033 0.00019 -0.00014 1.88678
A5 1.96102 0.00005 0.00021 0.00001 0.00022 1.96124
A6 1.88692 -0.00004 -0.00033 0.00019 -0.00014 1.88678
A7 1.88698 -0.00006 -0.00020 -0.00003 -0.00023 1.88675
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 1.06631 0.00000 0.00002 -0.00002 0.00001 1.06632
D3 -1.06631 0.00000 -0.00002 0.00002 -0.00001 -1.06632
Item Value Threshold Converged?
Maximum Force 0.000210 0.000450 YES
RMS Force 0.000081 0.000300 YES
Maximum Displacement 0.000902 0.001800 YES
RMS Displacement 0.000306 0.001200 YES
Predicted change in Energy=-1.535765E-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.4329 -DE/DX = 0.0001 !
! R2 R(3,2) 0.9912 -DE/DX = -0.0001 !
! R3 R(4,1) 1.0913 -DE/DX = 0.0002 !
! R4 R(5,1) 1.0951 -DE/DX = 0. !
! R5 R(6,1) 1.0951 -DE/DX = 0. !
! A1 A(1,2,3) 103.8966 -DE/DX = -0.0002 !
! A2 A(2,1,4) 107.622 -DE/DX = 0. !
! A3 A(2,1,5) 112.3583 -DE/DX = 0.0001 !
! A4 A(4,1,5) 108.1126 -DE/DX = 0. !
! A5 A(2,1,6) 112.3583 -DE/DX = 0.0001 !
! A6 A(4,1,6) 108.1126 -DE/DX = 0. !
! A7 A(5,1,6) 108.1158 -DE/DX = -0.0001 !
! D1 D(3,2,1,4) 180. -DE/DX = 0. !
! D2 D(3,2,1,5) 61.095 -DE/DX = 0. !
! D3 D(3,2,1,6) -61.095 -DE/DX = 0. !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050065 0.665047 0.000000
2 8 0.050065 -0.767876 0.000000
3 1 -0.912101 -1.005927 0.000000
4 1 1.090132 0.995415 0.000000
5 1 -0.439468 1.081620 0.886605
6 1 -0.439468 1.081620 -0.886605
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.432923 0.000000
3 H 1.928190 0.991176 0.000000
4 H 1.091276 2.047177 2.830954 0.000000
5 H 1.095100 2.108637 2.316744 1.770078 0.000000
6 H 1.095100 2.108637 2.316744 1.770078 1.773210
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050065 0.665047 0.000000
2 8 0.050065 -0.767876 0.000000
3 1 -0.912101 -1.005927 0.000000
4 1 1.090132 0.995415 0.000000
5 1 -0.439468 1.081620 0.886605
6 1 -0.439468 1.081620 -0.886605
----------------------------------------------------------
Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512
Isotopes: C-12,O-16,H-1,H-1,H-1,H-1
Standard basis: STO-3G (5D, 7F)
There are 11 symmetry adapted basis functions of A' symmetry.
There are 3 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.554.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
14 basis functions 42 primitive gaussians
9 alpha electrons 9 beta electrons
nuclear repulsion energy 39.9756262095 Hartrees.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.26327 -11.08583 -1.27848 -0.87696 -0.61094
Alpha occ. eigenvalues -- -0.57131 -0.51714 -0.41864 -0.35941
Alpha virt. eigenvalues -- 0.57281 0.65073 0.69695 0.72314 0.73461
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.717978 0.263482 -0.041816 0.379393 0.376205 0.376205
2 O 0.263482 7.811129 0.252502 -0.017861 -0.014537 -0.014537
3 H -0.041816 0.252502 0.618625 0.003650 -0.003467 -0.003467
4 H 0.379393 -0.017861 0.003650 0.610150 -0.022500 -0.022500
5 H 0.376205 -0.014537 -0.003467 -0.022500 0.636440 -0.026133
6 H 0.376205 -0.014537 -0.003467 -0.022500 -0.026133 0.636440
Total atomic charges:
1
1 C -0.071447
2 O -0.280178
3 H 0.173972
4 H 0.069667
5 H 0.053993
6 H 0.053993
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.106206
2 O -0.106206
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 82.8811
Charge= 0.0000 electrons
Dipole moment (Debye):
X= -1.2361 Y= 0.8657 Z= 0.0000 Tot= 1.5091
Quadrupole moment (Debye-Ang):
XX= -11.0340 YY= -12.5275 ZZ= -12.3761
XY= 1.4305 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= -0.4396 YYY= -4.6093 ZZZ= 0.0000 XYY= -1.3267
XXY= -2.1333 XXZ= 0.0000 XZZ= -0.4331 YZZ= -1.0448
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -17.1985 YYYY= -56.5572 ZZZZ= -15.4389 XXXY= -0.4365
XXXZ= 0.0000 YYYX= -0.7233 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.2892 XXZZ= -5.7157 YYZZ= -11.8290
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1443
N-N= 3.997562620947E+01 E-N=-3.476960116040E+02 KE= 1.126103331238E+02
Symmetry A' KE= 1.056346171639E+02
Symmetry A" KE= 6.975715959866E+00
Final structure in terms of initial Z-matrix:
C
O,1,ROC
H,2,ROH,1,ACOH
H,1,RH4C,2,AH4O,3,TH4H,0
H,1,RHEC,2,AHEO,3,THEH,0
H,1,RHEC,2,AHEO,3,-THEH,0
Variables:
ROC=1.43292313
ROH=0.99117624
ACOH=103.89655162
RH4C=1.09127577
AH4O=107.62196677
RHEC=1.09510021
AHEO=112.35831445
TH4H=180.
THEH=61.09500369
Test job not archived.
1\1\GINC-OSCA\FOpt\RHF\STO-3G\C1H4O1\JKL\17-Jun-1997\0\\# HF/STO-3G FO
PT TEST\\Methanol, Frequences from the checkpoint\\0,1\C,0.0500646859,
0.6650468789,0.\O,0.0500646859,-0.7678762481,0.\H,-0.9121007525,-1.005
9266674,0.\H,1.0901319776,0.9954145912,0.\H,-0.4394684139,1.081620394,
0.8866049385\H,-0.4394684139,1.081620394,-0.8866049385\\Version=CrayXM
P-Unicos-G94RevC.3\State=1-A'\HF=-113.5491931\RMSD=3.500e-09\RMSF=9.95
6e-05\Dipole=-0.486308,0.3405916,0.\PG=CS [SG(C1H2O1),X(H2)]\\@
MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM.
MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY.
MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION.
MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK.
-- C&EN, 25 FEB 1980
Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 94
Initial command:
/loclib/g94/exe/l1.exe /tmp/jkl/g94-35988.inp -scrdir=/tmp/jkl/
Entering Link 1 = /loclib/g94/exe/l1.exe PID= 36012.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is
based on the the Gaussian 92(TM) system (copyright 1992
Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990
Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988
Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986
Carnegie Mellon University), and the Gaussian 82(TM) system
(copyright 1983 Carnegie Mellon University). Gaussian is a
federally registered trademark of Gaussian, Inc.
This software 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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
Cite this work as:
Gaussian 94, Revision C.3,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe,
C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
**************************************************
Gaussian 94: CrayXMP-Unicos-G94RevC.3 26-Sep-1995
17-Jun-1997
**************************************************
%chk=ch3oh.chk
------------------------------------------------
# HF/STO-3G freq geom=checkpoint gues=check test
------------------------------------------------
1/10=4,29=2,30=1,38=1/1,3;
2/12=2,17=6,18=5/2;
3/11=9,25=1,30=1/1,2,3;
4/5=1/1;
5/5=2/2;
8/6=4,11=11/1;
10/13=10/2;
11/6=2,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
99//99;
----------------------------------------
Methanol, Frequences from the checkpoint
----------------------------------------
Redundant internal coordinates taken from checkpointfile:
ch3oh.chk
Charge = 0 Multiplicity = 1
C,0,0.0500646859,0.6650468789,0.
O,0,0.0500646859,-0.7678762481,0.
H,0,-0.9121007525,-1.0059266674,0.
H,0,1.0901319776,0.9954145912,0.
H,0,-0.4394684139,1.081620394,0.8866049385
H,0,-0.4394684139,1.081620394,-0.8866049385
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.4329 calculate D2E/DX2 analyticall!
! R2 R(3,2) 0.9912 calculate D2E/DX2 analyticall!
! R3 R(4,1) 1.0913 calculate D2E/DX2 analyticall!
! R4 R(5,1) 1.0951 calculate D2E/DX2 analyticall!
! R5 R(6,1) 1.0951 calculate D2E/DX2 analyticall!
! A1 A(1,2,3) 103.8966 calculate D2E/DX2 analyticall!
! A2 A(2,1,4) 107.622 calculate D2E/DX2 analyticall!
! A3 A(2,1,5) 112.3583 calculate D2E/DX2 analyticall!
! A4 A(4,1,5) 108.1126 calculate D2E/DX2 analyticall!
! A5 A(2,1,6) 112.3583 calculate D2E/DX2 analyticall!
! A6 A(4,1,6) 108.1126 calculate D2E/DX2 analyticall!
! A7 A(5,1,6) 108.1158 calculate D2E/DX2 analyticall!
! D1 D(3,2,1,4) 180. calculate D2E/DX2 analyticall!
! D2 D(3,2,1,5) 61.095 calculate D2E/DX2 analyticall!
! D3 D(3,2,1,6) -61.095 calculate D2E/DX2 analyticall!
-----------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 25 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050065 0.665047 0.000000
2 8 0.050065 -0.767876 0.000000
3 1 -0.912101 -1.005927 0.000000
4 1 1.090132 0.995415 0.000000
5 1 -0.439468 1.081620 0.886605
6 1 -0.439468 1.081620 -0.886605
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.432923 0.000000
3 H 1.928190 0.991176 0.000000
4 H 1.091276 2.047177 2.830954 0.000000
5 H 1.095100 2.108637 2.316744 1.770078 0.000000
6 H 1.095100 2.108637 2.316744 1.770078 1.773210
6
6 H 0.000000
Interatomic angles:
C1-O2-H3=103.8966 O2-C1-H4=107.622 H3-C1-H4=137.5558
H3-O2-H4=134.4305 O2-C1-H5=112.3583 H3-C1-H5= 96.1188
H3-O2-H5= 89.1573 H4-C1-H5=108.1126 O2-H4-H5= 66.6043
H3-H5-H4= 86.6016 O2-C1-H6=112.3583 H3-C1-H6= 96.1188
H3-O2-H6= 89.1573 H4-C1-H6=108.1126 O2-H4-H6= 66.6043
H3-H6-H4= 86.6016 H5-C1-H6=108.1158 O2-H6-H5= 65.1361
H3-H6-H5= 67.4993 H5-H4-H6= 60.1171
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 0.050065 0.665047 0.000000
2 8 0.050065 -0.767876 0.000000
3 1 -0.912101 -1.005927 0.000000
4 1 1.090132 0.995415 0.000000
5 1 -0.439468 1.081620 0.886605
6 1 -0.439468 1.081620 -0.886605
----------------------------------------------------------
Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512
Isotopes: C-12,O-16,H-1,H-1,H-1,H-1
Standard basis: STO-3G (5D, 7F)
There are 11 symmetry adapted basis functions of A' symmetry.
There are 3 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.554.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
14 basis functions 42 primitive gaussians
9 alpha electrons 9 beta electrons
nuclear repulsion energy 39.9756262095 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 2.330E-01
Initial guess read from the checkpoint file:
ch3oh.chk
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Keep R1 integrals in memory in canonical form, NReq= 825372.
SCF Done: E(RHF) = -113.549193145 A.U. after 1 cycles
Convg = 0.5402E-09 -V/T = 2.0083
S**2 = 0.0000
Range of M.O.s used for correlation: 1 14
NBasis= 14 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 14 NOA= 9 NOB= 9 NVA= 5 NVB= 5
Differentiating once with respect to electric field.
with respect to dipole field.
Store integrals in memory, NReq= 808186.
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.
1 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 2.63E-14 Conv= 1.00E-12.
Inverted reduced A of dimension 22 with in-core refinement.
G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=1.
FoFDir used for L=0 through L=1.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 808243.
There are 18 degrees of freedom in the 1st order CPHF.
18 vectors were produced by pass 0.
AX will form 18 AO Fock derivatives at one time.
18 vectors were produced by pass 1.
9 vectors were produced by pass 2.
Inv2: IOpt= 1 Iter= 1 AM= 6.27E-14 Conv= 1.00E-12.
Inverted reduced A of dimension 45 with in-core refinement.
Full mass-weighted force constant matrix:
Low frequencies --- -12.2416 -11.3624 -0.0045 0.0071 0.0074 9.5751
Low frequencies --- 399.1534 1208.5382 1308.3148
Harmonic 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 -- 399.1507 1208.5382 1308.3147
Red. masses -- 1.0663 1.1979 1.2543
Frc consts -- 0.1001 1.0308 1.2650
IR Inten -- 74.8880 18.0331 4.9805
Raman Activ -- 5.7940 1.0563 4.3222
Depolar -- 0.7500 0.7493 0.7500
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.09 0.04 0.00 0.00 0.00 0.13
2 8 0.00 0.00 0.06 -0.02 -0.07 0.00 0.00 0.00 -0.06
3 1 0.00 0.00 -0.88 -0.16 0.46 0.00 0.00 0.00 -0.02
4 1 0.00 0.00 -0.30 -0.12 0.70 0.00 0.00 0.00 -0.24
5 1 0.24 0.03 0.12 -0.23 -0.26 -0.04 -0.03 0.65 -0.19
6 1 -0.24 -0.03 0.12 -0.23 -0.26 0.04 0.03 -0.65 -0.19
4 5 6
A' A' A'
Frequencies -- 1316.8418 1722.9519 1769.0900
Red. masses -- 3.4861 1.2321 1.2585
Frc consts -- 3.5617 2.1550 2.3207
IR Inten -- 2.2622 15.0292 4.0649
Raman Activ -- 9.9556 8.0580 3.0857
Depolar -- 0.3657 0.7401 0.6392
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.32 0.00 0.10 -0.01 0.00 0.03 0.15 0.00
2 8 0.01 -0.30 0.00 -0.07 0.05 0.00 -0.01 -0.01 0.00
3 1 -0.01 -0.40 0.00 0.17 -0.87 0.00 0.02 -0.15 0.00
4 1 0.03 0.13 0.00 -0.02 0.40 0.00 0.25 -0.53 0.00
5 1 0.14 0.54 0.00 -0.09 -0.04 -0.09 -0.26 -0.47 0.13
6 1 0.14 0.54 0.00 -0.09 -0.04 0.09 -0.26 -0.47 -0.13
7 8 9
A" A' A'
Frequencies -- 1814.3408 1830.4814 3516.5387
Red. masses -- 1.0524 1.0474 1.0381
Frc consts -- 2.0411 2.0677 7.5636
IR Inten -- 2.1785 1.8971 6.7145
Raman Activ -- 17.3739 17.1688 38.0879
Depolar -- 0.7500 0.7446 0.0407
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.06 -0.05 0.03 0.00 0.01 -0.05 0.00
2 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00
3 1 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 0.01 0.00
4 1 0.00 0.00 0.74 -0.11 0.25 0.00 0.45 0.15 0.00
5 1 0.40 0.24 0.06 0.46 -0.27 0.41 -0.28 0.24 0.50
6 1 -0.40 -0.24 0.06 0.46 -0.27 -0.41 -0.28 0.24 -0.50
10 11 12
A" A' A'
Frequencies -- 3679.3661 3716.4556 4227.3246
Red. masses -- 1.1081 1.1084 1.0679
Frc consts -- 8.8383 9.0201 11.2442
IR Inten -- 10.4641 1.5752 24.8459
Raman Activ -- 26.3141 30.1485 46.5771
Depolar -- 0.7500 0.7126 0.2998
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.10 0.10 0.00 0.00 0.00 0.00 0.00
2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00
3 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.97 -0.25 0.00
4 1 0.00 0.00 0.01 -0.84 -0.26 0.00 -0.01 0.00 0.00
5 1 0.32 -0.26 -0.57 -0.14 0.12 0.27 -0.01 0.00 0.01
6 1 -0.32 0.26 -0.57 -0.14 0.12 -0.27 -0.01 0.00 -0.01
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Molecular mass: 32.02621 amu.
Principle axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 14.34469 73.58406 76.61248
X 0.05380 0.99855 0.00000
Y 0.99855 -0.05380 0.00000
Z 0.00000 0.00000 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 6.03801 1.17707 1.13054
ROTATIONAL CONSTANTS (GHZ) 125.81253 24.52625 23.55675
Zero-point vibrational energy 158561.4 (Joules/Mol)
37.89709 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 574.29 1738.81 1882.36 1894.63 2478.93
(KELVIN) 2545.31 2610.42 2633.64 5059.49 5293.76
5347.12 6082.14
Zero-point correction= 0.060393 (Hartree/Particle)
Thermal correction to Energy= 0.063579
Thermal correction to Enthalpy= 0.064523
Thermal correction to Gibbs Free Energy= 0.037713
Sum of electronic and zero-point Energies= -113.488800
Sum of electronic and thermal Energies= -113.485614
Sum of electronic and thermal Enthalpies= -113.484670
Sum of electronic and thermal Free Energies= -113.511480
E CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 39.896 8.026 56.427
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 36.324
ROTATIONAL 0.889 2.981 19.031
VIBRATIONAL 38.119 2.064 1.072
VIBRATION 1 0.765 1.472 0.966
Q LOG10(Q) LN(Q)
TOTAL BOT 0.450189E-17 -17.346605 -40.106749
TOTAL V=0 0.270390E+11 10.431990 23.855830
VIB (BOT) 0.196309E-27 -27.707061 -63.797865
VIB (BOT) 1 0.446819E+00 -0.349868 -0.805601
VIB (V=0) 0.117906E+01 0.071535 0.164715
VIB (V=0) 1 0.117056E+01 0.068393 0.157480
ELECTRONIC 0.100000E+01 0.000000 0.000000
TRANSLATIONAL 0.712392E+07 6.852719 15.778968
ROTATIONAL 0.321912E+04 3.507737 8.076862
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000276556 -0.000081316 0.000000000
2 8 0.000030284 -0.000194811 0.000000000
3 1 0.000059367 0.000130387 0.000000000
4 1 0.000151081 0.000077823 0.000000000
5 1 0.000017912 0.000033958 -0.000045226
6 1 0.000017912 0.000033958 0.000045226
-------------------------------------------------------------------
Cartesian Forces: Max 0.000276556 RMS 0.000099557
Internal Forces: Max 0.000210367 RMS 0.000080988
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 R3 R4 R5
R1 0.52498
R2 -0.02470 0.64099
R3 0.00918 -0.00161 0.47567
R4 0.01400 0.00048 -0.00417 0.46324
R5 0.01400 0.00048 -0.00417 -0.00374 0.46324
A1 0.07002 0.02097 0.00269 -0.00385 -0.00385
A2 0.01960 0.00763 0.00515 -0.00490 -0.00490
A3 0.02930 -0.00456 -0.00446 0.00272 -0.00445
A4 -0.02650 0.00032 0.00465 0.00576 -0.00524
A5 0.02930 -0.00456 -0.00446 -0.00445 0.00272
A6 -0.02650 0.00032 0.00465 -0.00524 0.00576
A7 -0.02913 0.00116 -0.00473 0.00609 0.00609
D1 0.00000 0.00000 0.00000 0.00516 -0.00516
D2 0.00271 -0.00263 -0.00642 -0.00037 0.00708
D3 -0.00271 0.00263 0.00642 -0.00708 0.00037
A1 A2 A3 A4 A5
A1 0.31466
A2 0.03667 0.17204
A3 -0.01318 -0.03559 0.17162
A4 -0.00667 -0.05114 -0.04793 0.10090
A5 -0.01318 -0.03559 -0.03792 -0.00190 0.17162
A6 -0.00667 -0.05114 -0.00190 0.00269 -0.04793
A7 0.00328 -0.00077 -0.05419 0.00374 -0.05419
D1 0.00000 0.00000 0.02345 0.03111 -0.02345
D2 -0.00766 -0.02702 0.00421 -0.03190 0.02423
D3 0.00766 0.02702 -0.02423 0.00031 -0.00421
A6 A7 D1 D2 D3
A6 0.10090
A7 0.00374 0.10393
D1 -0.03111 0.00000 0.03672
D2 -0.00031 0.02787 -0.01544 0.03881
D3 0.03190 -0.02787 -0.01544 -0.01897 0.03881
Eigenvalues --- 0.00483 0.12953 0.13039 0.19349 0.21088
Eigenvalues --- 0.22823 0.31357 0.45577 0.46784 0.47852
Eigenvalues --- 0.55793 0.647151000.000001000.000001000.00000
Angle between quadratic step and forces= 18.79 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00026673 RMS(Int)= 0.00000010
Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002
TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.70783 0.00006 0.00000 0.00015 0.00015 2.70798
R2 1.87305 -0.00009 0.00000 -0.00011 -0.00011 1.87294
R3 2.06221 0.00017 0.00000 0.00035 0.00035 2.06257
R4 2.06944 -0.00003 0.00000 -0.00007 -0.00007 2.06937
R5 2.06944 -0.00003 0.00000 -0.00007 -0.00007 2.06937
A1 1.81334 -0.00021 0.00000 -0.00071 -0.00071 1.81262
A2 1.87836 0.00002 0.00000 0.00020 0.00020 1.87856
A3 1.96102 0.00005 0.00000 0.00019 0.00019 1.96121
A4 1.88692 -0.00004 0.00000 -0.00018 -0.00018 1.88674
A5 1.96102 0.00005 0.00000 0.00019 0.00019 1.96121
A6 1.88692 -0.00004 0.00000 -0.00018 -0.00018 1.88674
A7 1.88698 -0.00006 0.00000 -0.00024 -0.00024 1.88674
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 1.06631 0.00000 0.00000 -0.00002 -0.00002 1.06629
D3 -1.06631 0.00000 0.00000 0.00002 0.00002 -1.06629
Item Value Threshold Converged?
Maximum Force 0.000210 0.000450 YES
RMS Force 0.000081 0.000300 YES
Maximum Displacement 0.000674 0.001800 YES
RMS Displacement 0.000267 0.001200 YES
Predicted change in Energy=-1.422289E-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.4329 -DE/DX = 0.0001 !
! R2 R(3,2) 0.9912 -DE/DX = -0.0001 !
! R3 R(4,1) 1.0913 -DE/DX = 0.0002 !
! R4 R(5,1) 1.0951 -DE/DX = 0. !
! R5 R(6,1) 1.0951 -DE/DX = 0. !
! A1 A(1,2,3) 103.8966 -DE/DX = -0.0002 !
! A2 A(2,1,4) 107.622 -DE/DX = 0. !
! A3 A(2,1,5) 112.3583 -DE/DX = 0.0001 !
! A4 A(4,1,5) 108.1126 -DE/DX = 0. !
! A5 A(2,1,6) 112.3583 -DE/DX = 0.0001 !
! A6 A(4,1,6) 108.1126 -DE/DX = 0. !
! A7 A(5,1,6) 108.1158 -DE/DX = -0.0001 !
! D1 D(3,2,1,4) 180. -DE/DX = 0. !
! D2 D(3,2,1,5) 61.095 -DE/DX = 0. !
! D3 D(3,2,1,6) -61.095 -DE/DX = 0. !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.26327 -11.08583 -1.27848 -0.87696 -0.61094
Alpha occ. eigenvalues -- -0.57131 -0.51714 -0.41864 -0.35941
Alpha virt. eigenvalues -- 0.57281 0.65073 0.69695 0.72314 0.73461
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.717978 0.263482 -0.041816 0.379393 0.376205 0.376205
2 O 0.263482 7.811129 0.252502 -0.017861 -0.014537 -0.014537
3 H -0.041816 0.252502 0.618625 0.003650 -0.003467 -0.003467
4 H 0.379393 -0.017861 0.003650 0.610150 -0.022500 -0.022500
5 H 0.376205 -0.014537 -0.003467 -0.022500 0.636440 -0.026133
6 H 0.376205 -0.014537 -0.003467 -0.022500 -0.026133 0.636440
Total atomic charges:
1
1 C -0.071447
2 O -0.280178
3 H 0.173972
4 H 0.069667
5 H 0.053993
6 H 0.053993
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.106206
2 O -0.106206
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 82.8811
Charge= 0.0000 electrons
Dipole moment (Debye):
X= -1.2361 Y= 0.8657 Z= 0.0000 Tot= 1.5091
Quadrupole moment (Debye-Ang):
XX= -11.0340 YY= -12.5275 ZZ= -12.3761
XY= 1.4305 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= -0.4396 YYY= -4.6093 ZZZ= 0.0000 XYY= -1.3267
XXY= -2.1333 XXZ= 0.0000 XZZ= -0.4331 YZZ= -1.0448
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -17.1985 YYYY= -56.5572 ZZZZ= -15.4389 XXXY= -0.4365
XXXZ= 0.0000 YYYX= -0.7233 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.2892 XXZZ= -5.7157 YYZZ= -11.8290
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1443
N-N= 3.997562620947E+01 E-N=-3.476960116078E+02 KE= 1.126103331245E+02
Symmetry A' KE= 1.056346171649E+02
Symmetry A" KE= 6.975715959586E+00
Exact polarizability: 8.953 1.912 9.266 0.000 0.000 5.743
Approx polarizability: 7.518 0.703 7.012 0.000 0.000 4.532
Test job not archived.
1\1\GINC-OSCA\Freq\RHF\STO-3G\C1H4O1\JKL\17-Jun-1997\0\\# HF/STO-3G FR
EQ GEOM=CHECKPOINT GUES=CHECK TEST\\Methanol, Frequences from the chec
kpoint\\0,1\C,0.0500646859,0.6650468789,0.\O,0.0500646859,-0.767876248
1,0.\H,-0.9121007525,-1.0059266674,0.\H,1.0901319776,0.9954145912,0.\H
,-0.4394684139,1.081620394,0.8866049385\H,-0.4394684139,1.081620394,-0
.8866049385\\Version=CrayXMP-Unicos-G94RevC.3\State=1-A'\HF=-113.54919
31\RMSD=5.402e-10\RMSF=9.956e-05\Dipole=-0.486308,0.3405916,0.\DipoleD
eriv=0.1339631,0.0729865,0.,0.0711394,0.3148996,0.,0.,0.,0.2735479,0.0
348731,-0.0478899,0.,0.0061882,-0.3476872,0.,0.,0.,-0.4931034,-0.16047
1,-0.0574618,0.,-0.0272623,0.143976,0.,0.,0.,0.2860585,-0.0167389,-0.0
128914,0.,-0.0097033,0.0039152,0.,0.,0.,0.040818,0.0041868,0.0226283,0
.0434795,-0.020181,-0.0575518,0.0096591,0.0334798,-0.0245335,-0.053660
5,0.0041868,0.0226283,-0.0434795,-0.020181,-0.0575518,-0.0096591,-0.03
34798,0.0245335,-0.0536605\Polar=8.9526963,1.9115475,9.2655683,0.,0.,5
.7426506\PolarDeriv=-2.0685667,-1.4757861,-0.2361702,0.,0.,1.6143864,-
0.4479154,0.6950462,3.2492202,0.,0.,-1.1403555,0.,0.,0.,1.2610405,-1.7
357246,0.,4.6783916,0.1856523,2.1603327,0.,0.,-0.3467085,0.0031848,1.3
016267,-5.9524026,0.,0.,0.4572146,0.,0.,0.,1.1080783,-1.4114651,0.,-5.
2256178,-2.6242331,-1.6534189,0.,0.,-0.0248618,-0.2555866,-2.164675,-2
.4635431,0.,0.,-0.1066803,0.,0.,0.,-1.8045736,-1.155308,0.,5.3283024,1
.337975,0.3739433,0.,0.,-0.2049652,0.4787198,2.2673775,1.1141798,0.,0.
,0.2107051,0.,0.,0.,1.9075662,1.0952941,0.,-1.3562547,1.288196,-0.3223
434,1.8225665,-0.1865559,-0.5189254,0.1107987,-1.0496877,2.0262729,0.0
092705,2.1354767,0.289558,0.094775,-0.0746152,0.4225864,-1.2360557,1.6
036018,4.0535443,-1.3562547,1.288196,-0.3223434,-1.8225665,0.1865559,-
0.5189254,0.1107987,-1.0496877,2.0262729,-0.0092705,-2.1354767,0.28955
8,-0.094775,0.0746152,-0.4225864,-1.2360557,1.6036018,-4.0535443\Hyper
Polar=-3.2221325,-0.9575539,-2.6992708,8.4929037,0.,0.,0.,-2.7855691,4
.3283237,0.\PG=CS [SG(C1H2O1),X(H2)]\NImag=0\\0.87638914,0.00423609,0.
77983190,0.,0.,0.80626195,-0.13220015,-0.04846237,0.,0.72327466,0.0560
7776,-0.41051203,0.,0.11937469,0.59100041,0.,0.,-0.07030113,0.,0.,0.05
355530,-0.00036218,0.03049182,0.,-0.60898831,-0.17132467,0.,0.60399779
,-0.07640957,-0.02685090,0.,-0.06453787,-0.09637104,0.,0.13836891,0.12
672499,0.,0.,-0.00331999,0.,0.,-0.00390918,0.,0.,0.00445639,-0.4281888
6,-0.10120767,0.,0.00755799,-0.00442050,0.,0.00203278,0.00262032,0.,0.
43922191,-0.09714343,-0.10486441,0.,-0.05053769,-0.01309712,0.,-0.0001
0943,-0.01157204,0.,0.11458860,0.11537896,0.,0.,-0.08365627,0.,0.,0.00
205020,0.,0.,0.00141545,0.,0.,0.06908982,-0.15781897,0.05747106,0.1318
1705,0.00517790,0.00014635,-0.00180352,0.00165996,-0.00002090,-0.00194
487,-0.01031191,0.01660097,0.03673671,0.14876115,0.05661957,-0.1188022
8,-0.10813520,0.02208162,-0.03551011,-0.03489941,0.00128668,0.00403449
,-0.00041896,-0.00579038,0.00707730,0.01251266,-0.06568126,0.13330336,
0.13140773,-0.10165864,-0.32449228,-0.00162353,-0.00284423,0.00930241,
-0.00086800,0.00041361,0.00067866,-0.00694900,0.00132443,0.00555040,-0
.14338629,0.11685287,0.32971885,-0.15781897,0.05747106,-0.13181705,0.0
0517790,0.00014635,0.00180352,0.00165996,-0.00002090,0.00194487,-0.010
31191,0.01660097,-0.03673671,0.01253187,-0.00851623,0.02141908,0.14876
115,0.05661957,-0.11880228,0.10813520,0.02208162,-0.03551011,0.0348994
1,0.00128668,0.00403449,0.00041896,-0.00579038,0.00707730,-0.01251266,
-0.00851623,0.00989724,-0.01408805,-0.06568126,0.13330336,-0.13140773,
0.10165864,-0.32449228,0.00162353,0.00284423,0.00930241,0.00086800,-0.
00041361,0.00067866,0.00694900,-0.00132443,0.00555040,-0.02141908,0.01
408805,-0.02075804,0.14338629,-0.11685287,0.32971885\\0.00027656,0.000
08132,0.,-0.00003028,0.00019481,0.,-0.00005937,-0.00013039,0.,-0.00015
108,-0.00007782,0.,-0.00001791,-0.00003396,0.00004523,-0.00001791,-0.0
0003396,-0.00004523\\\@
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT.
-- LEWIS CARROL, ALICE IN WONDERLAND
Job cpu time: 0 days 0 hours 0 minutes 22.4 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 94
|
