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|
1Entering Gaussian System, Link 0=g92
Initial command:
/programs/g92/l1.exe /work/g92-23796.int-inp -scrdir /work
1Entering Link 1 = /programs/g92/l1.exe PID= 19205.
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: IBM-RS6000-G92RevC 18-Jul-1992
9-Mar-1993
********************************************
%MEM=5000000
---------------------
#P MP2/GEN 5D/7F FREQ
---------------------
1/10=4,29=10000,30=1/1,3;
2/12=2/2;
3/5=7,8=11,11=9,25=20,30=1/1,2,3,11,20;
4//1;
5/5=1/2;
8/6=4,10=1,19=11,30=-1/1,4;
11/6=1,8=1,15=11,17=12,27=1,28=-2/1,2,11,10;
10/6=2,21=1/2;
8/6=4,10=1,19=11,30=-1/11;
10/5=1,20=4/2;
11/12=2,14=11,16=11,17=2,28=-2,29=100,32=4/2,10,12,11;
7/8=1,10=1,12=2,13=3,25=1/1,2,3,16;
6/7=2,8=2,9=2,10=2/1;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Tue Mar 9 10:52:14 1993, MaxMem= 5000000 cpu: .5
(Enter /programs/g92/l101.exe)
---------------------------------------
Methanol MP2/2df Cs E= -115.51107066428
---------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H O ROH
C O RCO H COH
HT C RCHT O HTCO H 180. 0
H5 C RCH O HCO H D 0
H6 C RCH O HCO H -D 0
Variables:
ROH 0.96097
RCO 1.41994
RCHT 1.08434
RCH 1.09013
COH 107.834
HTCO 106.6515
HCO 112.1301
D 61.4492
Leave Link 101 at Tue Mar 9 10:52:15 1993, MaxMem= 5000000 cpu: .3
(Enter /programs/g92/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
0Initialization pass.
---------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! ROH 0.961 calculate D2E/DX2 analytically !
! RCO 1.4199 calculate D2E/DX2 analytically !
! RCHT 1.0843 calculate D2E/DX2 analytically !
! RCH 1.0901 calculate D2E/DX2 analytically !
! COH 107.834 calculate D2E/DX2 analytically !
! HTCO 106.6515 calculate D2E/DX2 analytically !
! HCO 112.1301 calculate D2E/DX2 analytically !
! D 61.4492 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
Leave Link 103 at Tue Mar 9 10:52:15 1993, MaxMem= 5000000 cpu: .0
(Enter /programs/g92/l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 O
2 2 H 1 .960971( 1)
3 3 C 1 1.419936( 2) 2 107.834( 6)
4 4 H 3 1.084344( 3) 1 106.652( 7) 2 180.000( 10) 0
5 5 H 3 1.090128( 4) 1 112.130( 8) 2 61.449( 11) 0
6 6 H 3 1.090128( 5) 1 112.130( 9) 2 -61.449( 12) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 8 .000000 .000000 .000000
2 1 .000000 .000000 .960971
3 6 1.351705 .000000 -.434870
4 1 1.329327 .000000 -1.518983
5 1 1.890445 -.887019 -.101201
6 1 1.890445 .887019 -.101201
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 O .000000
2 H .960971 .000000
3 C 1.419936 1.943059 .000000
4 H 2.018519 2.813767 1.084344 .000000
5 H 2.090653 2.342818 1.090128 1.764019 .000000
6 H 2.090653 2.342818 1.090128 1.764019 1.774038
6
6 H .000000
Interatomic angles:
H2-O1-C3=107.834 O1-C3-H4=106.6515 O1-C3-H5=112.1301
H4-C3-H5=108.4343 O1-C3-H6=112.1301 H4-C3-H6=108.4343
H5-C3-H6=108.9147
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 8 .046732 -.756509 .000000
2 1 -.868062 -1.050816 .000000
3 6 .046732 .663427 .000000
4 1 1.085605 .974145 .000000
5 1 -.435898 1.074090 .887019
6 1 -.435898 1.074090 -.887019
----------------------------------------------------------
Rotational constants (GHZ): 129.0633162 24.8550006 23.9777483
Isotopes: O-16,H-1,C-12,H-1,H-1,H-1
Leave Link 202 at Tue Mar 9 10:52:17 1993, MaxMem= 5000000 cpu: .3
(Enter /programs/g92/l301.exe)
General basis read from cards: (S, S=P, 5D, 7F)
Centers: 1
S 6 1.00000
Exponent= 18050.000000000 Coefficients= .000757000
Exponent= 2660.000000000 Coefficients= .006065999
Exponent= 585.700000000 Coefficients= .032781993
Exponent= 160.900000000 Coefficients= .132608970
Exponent= 51.160000000 Coefficients= .396838910
Exponent= 17.900000000 Coefficients= .542571880
S 2 1.00000
Exponent= 17.900000000 Coefficients= .262489930
Exponent= 6.639000000 Coefficients= .769827810
S 1 1.00000
Exponent= 2.077000000 Coefficients= 1.000000000
S 1 1.00000
Exponent= .773600000 Coefficients= 1.000000000
S 1 1.00000
Exponent= .255800000 Coefficients= 1.000000000
P 4 1.00000
Exponent= 49.830000000 Coefficients= .016357993
Exponent= 11.490000000 Coefficients= .106452950
Exponent= 3.609000000 Coefficients= .349301850
Exponent= 1.321000000 Coefficients= .657182720
P 1 1.00000
Exponent= .482100000 Coefficients= 1.000000000
P 1 1.00000
Exponent= .165100000 Coefficients= 1.000000000
D 1 1.00000
Exponent= .690000000 Coefficients= 1.000000000
D 1 1.00000
Exponent= 2.080000000 Coefficients= 1.000000000
F 1 1.00000
Exponent= 1.000000000 Coefficients= 1.000000000
****
Centers: 3
S 6 1.00000
Exponent= 9471.000000000 Coefficients= .000776000
Exponent= 1398.000000000 Coefficients= .006218002
Exponent= 307.500000000 Coefficients= .033575008
Exponent= 84.540000000 Coefficients= .134278030
Exponent= 26.910000000 Coefficients= .393668090
Exponent= 9.409000000 Coefficients= .544169130
S 2 1.00000
Exponent= 9.409000000 Coefficients= .248075020
Exponent= 3.500000000 Coefficients= .782844060
S 1 1.00000
Exponent= 1.068000000 Coefficients= 1.000000000
S 1 1.00000
Exponent= .400200000 Coefficients= 1.000000000
S 1 1.00000
Exponent= .135100000 Coefficients= 1.000000000
P 4 1.00000
Exponent= 25.370000000 Coefficients= .016294996
Exponent= 5.776000000 Coefficients= .102097970
Exponent= 1.787000000 Coefficients= .340227910
Exponent= .657700000 Coefficients= .668268830
P 1 1.00000
Exponent= .248000000 Coefficients= 1.000000000
P 1 1.00000
Exponent= .091060000 Coefficients= 1.000000000
D 1 1.00000
Exponent= 1.580000000 Coefficients= 1.000000000
D 1 1.00000
Exponent= .440000000 Coefficients= 1.000000000
F 1 1.00000
Exponent= .960000000 Coefficients= 1.000000000
****
Centers: 2 4 5 6
S 3 1.00000
Exponent= 33.644400000 Coefficients= .025373970
Exponent= 5.057960000 Coefficients= .189682870
Exponent= 1.146800000 Coefficients= .852930250
S 1 1.00000
Exponent= .321144000 Coefficients= 1.000000000
S 1 1.00000
Exponent= .101309000 Coefficients= 1.000000000
P 1 1.00000
Exponent= .460000000 Coefficients= 1.000000000
P 1 1.00000
Exponent= 1.390000000 Coefficients= 1.000000000
****
There are 65 symmetry adapted basis functions of A' symmetry.
There are 33 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.446.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
98 basis functions 136 primitive gaussians
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.3663241126 Hartrees.
Leave Link 301 at Tue Mar 9 10:52:19 1993, MaxMem= 5000000 cpu: .9
(Enter /programs/g92/l302.exe)
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
The smallest eigenvalue of the overlap matrix is 2.402D-03
Leave Link 302 at Tue Mar 9 10:52:33 1993, MaxMem= 5000000 cpu: 12.4
(Enter /programs/g92/l303.exe)
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
Leave Link 303 at Tue Mar 9 10:52:35 1993, MaxMem= 5000000 cpu: 1.2
(Enter /programs/g92/l311.exe)
Out2e will use a cutoff of 1.00D-10
Standard cutoffs selected in Shell.
1115315 integrals produced for a total of 1115315.
SHELL: FMTGEN WAS CALLED 106171 TIMES.
Leave Link 311 at Tue Mar 9 10:53:50 1993, MaxMem= 5000000 cpu: 72.8
(Enter /programs/g92/l320.exe)
Enter DskHGP, NBasis= 98.
Generating unsorted Raff 1 combos
Use symmetry via Dacre-Elder procedure.
NGot= 5000000 Memory for HGP= 4858928 Memory for Sort= 0.
Out2e will use a cutoff of 1.00D-10
4374189 integrals produced for a total of 5489504.
Leave Link 320 at Tue Mar 9 10:57:20 1993, MaxMem= 5000000 cpu: 192.4
(Enter /programs/g92/l401.exe)
PROJECTED INDO GUESS.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (A') (A') (A') (A') (A') (A") (A') (A') (A")
VIRTUAL (A') (A') (A") (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
(A") (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A') (A') (A") (A") (A') (A') (A') (A') (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
(A") (A") (A') (A') (A') (A") (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A') (A') (A') (A")
(A') (A') (A") (A") (A") (A") (A") (A") (A")
Alpha deviation from unit magnitude is 2.15D-14 for orbital 19.
Alpha deviation from orthogonality is 2.69D-14 for orbitals 59 19.
Leave Link 401 at Tue Mar 9 10:57:25 1993, MaxMem= 5000000 cpu: 2.0
(Enter /programs/g92/l502.exe)
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Unsorted integral processing.
Two-electron integral symmetry used by symmetrizing Fock matrices.
IEnd= 284608 IEndB= 284608 NGot= 5000000 MDV= 4977536
LenX= 4715392
Cycle 1 Pass 1:
E= -.154977878429896D+03
DIIS: error= 1.60D-01 at cycle 1.
RMSDP=6.35D-03 MaxDP=1.61D-01
Cycle 2 Pass 1:
E= -.155438243056590D+03 Delta-E= -.460364626694
DIIS: error= 1.69D-02 at cycle 2.
RMSDP=1.36D-03 MaxDP=3.31D-02
Cycle 3 Pass 1:
E= -.155455157430876D+03 Delta-E= -.016914374287
DIIS: error= 1.14D-02 at cycle 3.
Coeff: -.219D+00 -.781D+00
RMSDP=4.41D-04 MaxDP=1.31D-02
Cycle 4 Pass 1:
E= -.155458523129660D+03 Delta-E= -.003365698784
DIIS: error= 3.42D-03 at cycle 4.
Coeff: .102D+00 -.842D-01 -.102D+01
RMSDP=2.65D-04 MaxDP=5.85D-03
Cycle 5 Pass 1:
E= -.155459286393068D+03 Delta-E= -.000763263408
DIIS: error= 1.37D-03 at cycle 5.
Coeff: .132D-01 .739D-01 .400D-01 -.113D+01
RMSDP=1.07D-04 MaxDP=2.36D-03
Cycle 6 Pass 1:
E= -.155459370083563D+03 Delta-E= -.000083690495
DIIS: error= 1.86D-04 at cycle 6.
Coeff: -.100D-01 .216D-01 .115D+00 -.129D+00 -.998D+00
RMSDP=2.87D-05 MaxDP=4.78D-04
Cycle 7 Pass 1:
E= -.155459376318971D+03 Delta-E= -.000006235408
DIIS: error= 4.79D-05 at cycle 7.
Coeff: .233D-03 -.335D-02 -.121D-01 .541D-01 .435D-01 -.108D+01
RMSDP=5.06D-06 MaxDP=7.89D-05
Cycle 8 Pass 1:
E= -.155459376508334D+03 Delta-E= -.000000189362
DIIS: error= 1.09D-05 at cycle 8.
Coeff: .634D-03 -.108D-02 -.701D-02 .420D-02 .704D-01 .866D-01
Coeff: -.115D+01
RMSDP=1.65D-06 MaxDP=2.39D-05
Cycle 9 Pass 1:
E= -.155459376526040D+03 Delta-E= -.000000017706
DIIS: error= 2.86D-06 at cycle 9.
Coeff: -.175D-03 .469D-03 .255D-02 -.453D-02 -.190D-01 .211D-01
Coeff: .350D+00 -.135D+01
RMSDP=4.10D-07 MaxDP=7.28D-06
Cycle 10 Pass 1:
E= -.155459376526963D+03 Delta-E= -.000000000923
DIIS: error= 3.52D-07 at cycle 10.
Coeff: .288D-04 -.969D-04 -.477D-03 .116D-02 .245D-02 -.912D-02
Coeff: -.448D-01 .294D+00 -.124D+01
RMSDP=5.86D-08 MaxDP=1.14D-06
Cycle 11 Pass 1:
E= -.155459376526983D+03 Delta-E= -.000000000021
DIIS: error= 6.62D-08 at cycle 11.
Coeff: .396D-05 -.941D-05 -.523D-04 .808D-04 .477D-03 -.151D-03
Coeff: -.759D-02 .172D-01 .194D+00 -.120D+01
RMSDP=1.55D-08 MaxDP=2.46D-07
Cycle 12 Pass 1:
E= -.155459376526983D+03 Delta-E= .000000000000
DIIS: error= 1.21D-08 at cycle 12.
Coeff: -.137D-05 .390D-05 .216D-04 -.443D-04 -.142D-03 .232D-03
Coeff: .276D-02 -.123D-01 .125D-01 .178D+00 -.118D+01
RMSDP=2.63D-09 MaxDP=3.74D-08
SCF DONE: E(RHF) = -115.093052414 A.U. AFTER 12 CYCLES
CONVG = .2630D-08 -V/T = 2.0010
S**2 = .0000
KE= 1.149773851433D+02 PE=-3.519698779928D+02 EE= 8.153311632251D+01
Leave Link 502 at Tue Mar 9 11:04:34 1993, MaxMem= 5000000 cpu: 113.4
(Enter /programs/g92/l801.exe)
Range of M.O.s used for correlation: 3 98
NBasis= 98 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 96 NOA= 7 NOB= 7 NVA= 89 NVB= 89
Leave Link 801 at Tue Mar 9 11:04:37 1993, MaxMem= 5000000 cpu: .0
(Enter /programs/g92/l804.exe)
Frozen-core window: NFC= 2 NFV= 0.
Closed-shell transformation, MDV= 5000000 ITran=4.
Semi-Direct transformation.
ModeAB= 2 MOrb= 9 LenV= 4706045
LASXX= 3948795 LTotXX= 3948795 LenRXX= 3948795
LTotAB= 4067901 MaxLAS= 5191452 LenRXY= 5191452
NonZer= 7897590 LenScr= 16552430 LnRSAI= 0
LnScr1= 0 MaxDsk= -1 Total= 25692677
JobTyp=0 Pass 1: I= 1 to 9.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = .1322973401D-01 E2= -.4835132030D-01
alpha-beta T2 = .8397591889D-01 E2= -.3213156055D+00
beta-beta T2 = .1322973401D-01 E2= -.4835132030D-01
ANorm= .1053771981D+01
E2= -.4180182461D+00 EUMP2= -.11551107066053D+03
Leave Link 804 at Tue Mar 9 11:17:53 1993, MaxMem= 5000000 cpu: 504.5
(Enter /programs/g92/l1101.exe)
Grad1E: Ngot = 5000000
Grad1E: In-core method used.
RysSet: KIntrp= 6357 KCalc= 0 KAssym= 8055
Leave Link 1101 at Tue Mar 9 11:18:01 1993, MaxMem= 5000000 cpu: 4.3
(Enter /programs/g92/l1102.exe)
Using generalized density number 0.
Leave Link 1102 at Tue Mar 9 11:18:05 1993, MaxMem= 5000000 cpu: 1.3
(Enter /programs/g92/l1111.exe)
Selected functions:
Compute MP2 2PDM.
Form post-SCF partial Lagrangian derivative L(y).
IO1PDM= 0 IOW= 0 IO2PDM= 0.
NGot= 5000000.
Using symmetry in formation of L(y).
Frozen-core window: NFC= 2 NFV= 0.
Use MO integrals over full window.
Leave Link 1111 at Tue Mar 9 15:02:41 1993, MaxMem= 5000000 cpu: 12213.6
(Enter /programs/g92/l1110.exe)
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 5000000.
G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=3.
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=3.
Leave Link 1110 at Tue Mar 9 15:15:29 1993, MaxMem= 5000000 cpu: 754.6
(Enter /programs/g92/l1002.exe)
Minotr: Closed-shell wavefunction.
Frozen-core window.
Using MO integrals in the linear equations.
Solving linear equations simultaneously.
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= 5000000
There are 21 degrees of freedom in the 1st order CPHF.
18 vectors were produced by pass 0.
18 vectors were produced by pass 1.
18 vectors were produced by pass 2.
18 vectors were produced by pass 3.
18 vectors were produced by pass 4.
18 vectors were produced by pass 5.
12 vectors were produced by pass 6.
3 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 1.25D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 123 with in-core refinement.
Saving first derivative matrices.
Leave Link 1002 at Tue Mar 9 15:22:02 1993, MaxMem= 5000000 cpu: 83.2
(Enter /programs/g92/l811.exe)
Form MO integral derivatives with frozen-active canonical formalism.
MOERI=1 MOERIx=1.
MDV= 5000000.
MO basis two electron integral derivatives will not be stored on disk.
IAlg= 3 DoFC=T DoPWx=T Debug=F.
Frozen-core window: NFC= 2 NFV= 0.
Reordered first order wavefunction length = 1283202
In DefCFB: NBatch= 1, ICI= 9, ICA= 89, LFMax= 10
Large arrays: LIAPS= 33911136, LIARS= 21800016 words.
In StABat: MaxSiz= 36 MinSiz= 36 NAtomB= 3
Leave Link 811 at Tue Mar 9 16:27:24 1993, MaxMem= 5000000 cpu: 3015.4
(Enter /programs/g92/l1002.exe)
Minotr: Closed-shell wavefunction.
Computing MP2 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
Frozen-core window.
Using MO integrals in the linear equations.
Forming densities using AO integrals
Solving linear equations simultaneously.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 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= 5000000
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 2.71D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 11 with in-core refinement.
Leave Link 1002 at Tue Mar 9 16:29:36 1993, MaxMem= 5000000 cpu: 40.3
(Enter /programs/g92/l1102.exe)
Using generalized density number 2.
Leave Link 1102 at Tue Mar 9 16:29:42 1993, MaxMem= 5000000 cpu: 1.5
(Enter /programs/g92/l1110.exe)
Forming G(P) for generalized density number 2.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 5000000.
G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=3.
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=3.
Leave Link 1110 at Tue Mar 9 16:42:19 1993, MaxMem= 5000000 cpu: 748.8
(Enter /programs/g92/l1112.exe)
MP22nd: MDV= 5000000
This link is doing 21 degrees of freedom
Using ON3 I/O method in MakUI.
Frozen-core window: NFC= 2 NFV= 0.
Using Ix for Sx.
Use MO integrals over full window.
Using OV2 memory method for fx*t*t/D, MaxI= 9 Force3=T.
Would need an additional 30292456 words for in-memory AO integral storage.
DD1Dir will call FoFDir 1 times, MxPair= 90
NAB= 45 NAA= 0 NBB= 0.
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 90 IRICut= 45 DoRegI=T DoRafI=T ISym2E=0 JSym2E=0.
Symmetry not used in FoFDir.
Symmetry is being used.
Using AO integrals in Gxx.
Final Forces in DoMP2G:
I= 1 X= 1.429769644751D-04 Y= 1.541860189359D-04 Z= -9.792279823102D-16
I= 2 X= -1.314276781190D-04 Y= -3.052135300449D-05 Z= 4.626212602796D-16
I= 3 X= 1.961483617791D-07 Y= -4.141255892293D-04 Z= -2.105989773379D-15
I= 4 X= 9.307609589603D-06 Y= 8.464823904307D-05 Z= -1.364495794342D-15
I= 5 X= -1.052652215895D-05 Y= 1.029063421734D-04 Z= 2.258640171338D-05
I= 6 X= -1.052652215867D-05 Y= 1.029063421702D-04 Z= -2.258640171202D-05
Discarding MO integrals.
Leave Link 1112 at Tue Mar 9 18:10:54 1993, MaxMem= 5000000 cpu: 2499.1
(Enter /programs/g92/l1111.exe)
Selected functions:
Compute MP2 2PDM.
Sort 2PDM into shell order.
IO1PDM= 0 IOW= 0 IO2PDM= 0.
NGot= 5000000.
Frozen-core window: NFC= 2 NFV= 0.
Use MO integrals over full window.
2PDM will be sorted in 1 passes.
Leave Link 1111 at Tue Mar 9 18:27:59 1993, MaxMem= 5000000 cpu: 432.3
(Enter /programs/g92/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 2.
Use density number 2.
RysSet: KIntrp= 6603 KCalc= 0 KAssym= 7809
Leave Link 701 at Tue Mar 9 18:28:15 1993, MaxMem= 5000000 cpu: 6.5
(Enter /programs/g92/l702.exe)
Use density number 2.
Adding in external 2PDM contributions.
TWLHES: FMTGEN WAS CALLED 128313 TIMES.
Leave Link 702 at Tue Mar 9 18:33:36 1993, MaxMem= 5000000 cpu: 264.6
(Enter /programs/g92/l703.exe)
Compute integral second derivatives.
DF integral derivatives using scalar Rys method.
Use density number 2.
Adding in external 2PDM contributions.
Standard cutoffs used.
PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20
RysSet: KIntrp= 490723 KCalc= 3884 KAssym= 85839
Leave Link 703 at Tue Mar 9 19:22:33 1993, MaxMem= 5000000 cpu: 2854.8
(Enter /programs/g92/l716.exe)
Use density number 2.
Dipole =-5.61241070D-01 4.07675412D-01-3.33066907D-15
Polarizability= 1.83769062D+01 6.86872432D-01 1.98088562D+01
2.19989964D-15-4.34165993D-14 1.68529900D+01
Full mass-weighted force constant matrix:
Low frequencies --- -3.4905 -.0017 .0008 .0020 7.4614 25.1287
Low frequencies --- 303.6732 1069.0108 1101.3440
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 --- 303.6631 1069.0108 1101.3440 1190.9451 1382.7465
Reduced masses --- 1.0692 2.1050 1.7076 1.2666 1.2902
Force constants --- .0581 1.4173 1.2203 1.0585 1.4535
IR Intensities --- 117.4779 117.9596 2.3513 .8242 20.3192
Raman Activities --- .0000 .0000 .0000 .0000 .0000
Depolarizations --- .0000 .0000 .0000 .0000 .0000
Coord Atom Element:
1 1 8 .00000 .00036 -.00837 .00000 -.08024
2 1 8 .00000 -.20731 .12923 .00000 .02161
3 1 8 -.06393 .00000 .00000 .06105 .00000
1 2 1 .00000 -.26582 -.15242 .00000 .19289
2 2 1 .00000 .56334 .59523 .00000 -.77101
3 2 1 .88404 .00000 .00000 .00195 .00000
1 3 6 .00000 .06379 .06772 .00000 .12501
2 3 6 .00000 .19275 -.19028 .00000 .02547
3 3 6 .00333 .00000 .00000 -.13587 .00000
1 4 1 .00000 -.07716 -.10763 .00000 .00541
2 4 1 .00000 .64020 .39924 .00000 .43678
3 4 1 .29787 .00000 .00000 .27308 .00000
1 5 1 -.22514 -.21109 -.20673 .05718 -.20661
2 5 1 -.03786 -.10420 -.38995 -.64295 -.15599
3 5 1 -.10345 -.02393 -.04657 .18697 -.10078
1 6 1 .22514 -.21109 -.20673 -.05718 -.20661
2 6 1 .03786 -.10420 -.38995 .64295 -.15599
3 6 1 -.10345 .02393 .04657 .18697 .10078
6 7 8 9 10
A' A" A' A' A"
Frequencies --- 1506.7411 1527.0454 1540.1986 3057.1571 3126.2312
Reduced masses --- 1.1420 1.0473 1.0425 1.0340 1.1062
Force constants --- 1.5276 1.4389 1.4571 5.6936 6.3700
IR Intensities --- 5.1235 2.6366 4.0664 54.6402 51.8328
Raman Activities --- .0000 .0000 .0000 .0000 .0000
Depolarizations --- .0000 .0000 .0000 .0000 .0000
Coord Atom Element:
1 1 8 .00262 .00000 -.01701 .00016 .00000
2 1 8 .01612 .00000 .00558 .00166 .00000
3 1 8 .00000 .00852 .00000 .00000 .00053
1 2 1 .00362 .00000 .01932 .00425 .00000
2 2 1 .01720 .00000 -.09599 .00500 .00000
3 2 1 .00000 .01131 .00000 .00000 .00216
1 3 6 .01566 .00000 -.04539 -.02099 .00000
2 3 6 .10770 .00000 .02564 .04396 .00000
3 3 6 .00000 .05908 .00000 .00000 -.09461
1 4 1 .21115 .00000 -.10525 -.33675 .00000
2 4 1 -.60235 .00000 .29834 -.09242 .00000
3 4 1 .00000 -.72397 .00000 .00000 -.02530
1 5 1 -.22142 -.39549 .44814 .28994 -.32643
2 5 1 -.47654 -.27514 -.29809 -.23119 .25098
3 5 1 .11816 -.06303 .39237 -.54801 .57066
1 6 1 -.22142 .39549 .44814 .28994 .32643
2 6 1 -.47654 .27514 -.29809 -.23119 -.25098
3 6 1 -.11816 -.06303 -.39237 .54801 .57066
11 12
A' A'
Frequencies --- 3189.5076 3866.8678
Reduced masses --- 1.1012 1.0666
Force constants --- 6.6001 9.3966
IR Intensities --- 22.9052 36.0626
Raman Activities --- .0000 .0000
Depolarizations --- .0000 .0000
Coord Atom Element:
1 1 8 -.00166 .05868
2 1 8 -.00022 .02174
3 1 8 .00000 .00000
1 2 1 .01595 -.94552
2 2 1 -.00247 -.31909
3 2 1 .00000 .00000
1 3 6 .09176 .00249
2 3 6 .00824 -.00134
3 3 6 .00000 .00000
1 4 1 -.90312 -.01463
2 4 1 -.25683 -.00202
3 4 1 .00000 .00000
1 5 1 -.08952 -.00038
2 5 1 .08236 -.00395
3 5 1 .20008 .00045
1 6 1 -.08952 -.00038
2 6 1 .08236 -.00395
3 6 1 -.20008 -.00045
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 -- 303.6631 1069.0108 1101.3440
Red. masses -- 1.0692 2.1050 1.7076
Frc consts -- .0581 1.4173 1.2203
IR Inten -- 117.4779 117.9596 2.3513
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 8 .00 .00 -.06 .00 -.21 .00 -.01 .13 .00
2 1 .00 .00 .88 -.27 .56 .00 -.15 .60 .00
3 6 .00 .00 .00 .06 .19 .00 .07 -.19 .00
4 1 .00 .00 .30 -.08 .64 .00 -.11 .40 .00
5 1 -.23 -.04 -.10 -.21 -.10 -.02 -.21 -.39 -.05
6 1 .23 .04 -.10 -.21 -.10 .02 -.21 -.39 .05
4 5 6
A" A' A'
Frequencies -- 1190.9451 1382.7465 1506.7411
Red. masses -- 1.2666 1.2902 1.1420
Frc consts -- 1.0585 1.4535 1.5276
IR Inten -- .8242 20.3192 5.1235
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 8 .00 .00 .06 -.08 .02 .00 .00 .02 .00
2 1 .00 .00 .00 .19 -.77 .00 .00 .02 .00
3 6 .00 .00 -.14 .13 .03 .00 .02 .11 .00
4 1 .00 .00 .27 .01 .44 .00 .21 -.60 .00
5 1 .06 -.64 .19 -.21 -.16 -.10 -.22 -.48 .12
6 1 -.06 .64 .19 -.21 -.16 .10 -.22 -.48 -.12
7 8 9
A" A' A'
Frequencies -- 1527.0454 1540.1986 3057.1571
Red. masses -- 1.0473 1.0425 1.0340
Frc consts -- 1.4389 1.4571 5.6936
IR Inten -- 2.6366 4.0664 54.6402
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 8 .00 .00 .01 -.02 .01 .00 .00 .00 .00
2 1 .00 .00 .01 .02 -.10 .00 .00 .01 .00
3 6 .00 .00 .06 -.05 .03 .00 -.02 .04 .00
4 1 .00 .00 -.72 -.11 .30 .00 -.34 -.09 .00
5 1 -.40 -.28 -.06 .45 -.30 .39 .29 -.23 -.55
6 1 .40 .28 -.06 .45 -.30 -.39 .29 -.23 .55
10 11 12
A" A' A'
Frequencies -- 3126.2312 3189.5076 3866.8678
Red. masses -- 1.1062 1.1012 1.0666
Frc consts -- 6.3700 6.6001 9.3966
IR Inten -- 51.8328 22.9052 36.0626
Raman Activ -- .0000 .0000 .0000
Depolar -- .0000 .0000 .0000
Atom AN X Y Z X Y Z X Y Z
1 8 .00 .00 .00 .00 .00 .00 .06 .02 .00
2 1 .00 .00 .00 .02 .00 .00 -.95 -.32 .00
3 6 .00 .00 -.09 .09 .01 .00 .00 .00 .00
4 1 .00 .00 -.03 -.90 -.26 .00 -.01 .00 .00
5 1 -.33 .25 .57 -.09 .08 .20 .00 .00 .00
6 1 .33 -.25 .57 -.09 .08 -.20 .00 .00 .00
-------------------
- THERMOCHEMISTRY -
-------------------
TEMPERATURE 298.150 KELVIN.
PRESSURE 1.00000 ATM.
ATOM 1 HAS ATOMIC NUMBER 8 AND MASS 15.99491
ATOM 2 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 3 HAS ATOMIC NUMBER 6 AND MASS 12.00000
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 -- 13.98338 72.61079 75.26733
X -.05426 -.99853 .00000
Y -.99853 .05426 .00000
Z .00000 .00000 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) 6.19403 1.19285 1.15074
ROTATIONAL CONSTANTS (GHZ) 129.06332 24.85500 23.97775
ZERO-POINT VIBRATIONAL ENERGY 136741.9 (JOULES/MOL)
32.68210 (KCAL/MOL)
.0520822 (HARTREE/PARTICLE)
WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 436.90 1538.06 1584.58 1713.49 1989.45
(KELVIN) 2167.85 2197.07 2215.99 4398.54 4497.92
4588.96 5563.53
SUM OF THERMAL ENERGIES: .0554221 (HARTREE/PARTICLE)
SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -115.0376303 (HARTREE/PARTICLE)
E CV S
JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN
TOTAL 145510.630 36.587 238.165
ELECTRONIC .000 .000 .000
TRANSLATIONAL 3718.457 12.472 151.981
ROTATIONAL 3718.457 12.472 79.392
VIBRATIONAL 138073.716 11.644 6.793
VIBRATION 1 2907.461 6.974 5.844
E CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 34.778 8.745 56.923
ELECTRONIC .000 .000 .000
TRANSLATIONAL .889 2.981 36.324
ROTATIONAL .889 2.981 18.975
VIBRATIONAL 33.000 2.783 1.624
VIBRATION 1 .695 1.667 1.397
Q LOG10(Q) LN(Q)
TOTAL BOT .326332E-13 -13.486341 -31.333180
TOTAL V=0 .294893E+11 10.469664 23.827561
VIB (BOT) .146380E-23 -23.834519 -54.881008
VIB (BOT) 1 .624982E+00 -.204133 -.470033
VIB (V=0) .132278E+01 .121486 .279733
VIB (V=0) 1 .130038E+01 .114069 .262654
ELECTRONIC .100000E+01 .000000 .000000
TRANSLATIONAL .712392E+07 6.852719 15.778968
ROTATIONAL .312939E+04 3.495459 8.048592
Methanol MP2/2df Cs E= -115.511070
66428
IR Spectrum
3 3 3 3 111 1 1 11
8 1 1 0 555 3 1 10 3
6 9 2 5 420 8 9 06 0
7 0 6 7 077 3 1 19 4
X X X X XXX X X XX X
X X X X X X X
X X X X X X X
X X X X X X
X X X X X
X X X X X
X X X X
X X X X
X X X X
X X
X X
X X
X X
X X
X X
X X
X X
X X
X X
X X
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -.000102989 .000000000 .000183328
2 1 -.000011196 .000000000 -.000134460
3 6 .000394286 .000000000 -.000126643
4 1 -.000077730 .000000000 .000034785
5 1 -.000101185 .000022586 .000021495
6 1 -.000101185 -.000022586 .000021495
-------------------------------------------------------------------
MAX .000394286 RMS .000121013
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 O
2 H 1 -.000134( 1)
3 C 1 .000124( 2) 2 .000020( 6)
4 H 3 -.000033( 3) 1 -.000161( 7) 2 .000000( 10) 0
5 H 3 -.000062( 4) 1 -.000177( 8) 2 -.000003( 11) 0
6 H 3 -.000062( 5) 1 -.000177( 9) 2 .000003( 12) 0
------------------------------------------------------------------------
MAX .000177074 RMS .000104516
FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR).
1 2 3 4 5
1 .350338D+00
2 .000000D+00 .453486D-01
3 -.695892D-01 .000000D+00 .634070D+00
4 -.408405D-01 .000000D+00 -.400634D-01 .550400D-01
5 .000000D+00 -.277805D-02 .000000D+00 .000000D+00 .263030D-02
6 .180193D-01 .000000D+00 -.527806D+00 -.965179D-02 .000000D+00
7 -.234206D+00 .000000D+00 .705980D-01 -.857455D-02 .000000D+00
8 .000000D+00 -.625063D-01 .000000D+00 .000000D+00 -.162898D-03
9 .220883D-01 .000000D+00 -.108071D+00 .473449D-01 .000000D+00
10 -.841102D-02 .000000D+00 .446818D-01 -.715595D-02 .000000D+00
11 .000000D+00 .192999D-02 .000000D+00 .000000D+00 .160554D-03
12 .596336D-02 .000000D+00 -.110783D-01 .216178D-02 .000000D+00
13 -.334404D-01 .270231D-01 -.281359D-02 .765531D-03 -.152789D-03
14 .154870D-02 .900290D-02 -.422002D-02 .913194D-03 .750452D-04
15 .117591D-01 -.111924D-01 .644257D-02 .104254D-03 -.127859D-02
16 -.334404D-01 -.270231D-01 -.281359D-02 .765531D-03 .152789D-03
17 -.154870D-02 .900290D-02 .422002D-02 -.913194D-03 .750452D-04
18 .117591D-01 .111924D-01 .644257D-02 .104254D-03 .127859D-02
6 7 8 9 10
6 .536936D+00
7 -.805837D-02 .496323D+00
8 .000000D+00 .000000D+00 .585818D+00
9 -.132369D-01 .346350D-01 .000000D+00 .621620D+00
10 .379355D-02 -.491379D-01 .000000D+00 -.276623D-01 .630992D-01
11 .000000D+00 .000000D+00 -.528776D-01 .000000D+00 .000000D+00
12 .175294D-02 -.143811D-01 .000000D+00 -.330669D+00 .848580D-02
13 -.205133D-02 -.102203D+00 .942777D-01 -.382030D-01 .802830D-03
14 -.286165D-03 .973962D-01 -.235136D+00 .720435D-01 -.126879D-02
15 .117700D-02 -.413967D-01 .716256D-01 -.848219D-01 -.146494D-01
16 -.205133D-02 -.102203D+00 -.942777D-01 -.382030D-01 .802830D-03
17 .286165D-03 -.973962D-01 -.235136D+00 -.720435D-01 .126879D-02
18 .117700D-02 -.413967D-01 -.716256D-01 -.848219D-01 -.146494D-01
11 12 13 14 15
11 .485789D-01
12 .000000D+00 .356548D+00
13 .155825D-02 -.111491D-02 .124801D+00
14 .110407D-02 -.128582D-02 -.110648D+00 .246219D+00
15 .286614D-01 -.827674D-02 .396189D-01 -.770338D-01 .805277D-01
16 -.155825D-02 -.111491D-02 .927391D-02 .120585D-01 .456394D-02
17 .110407D-02 .128582D-02 -.120585D-01 -.212648D-01 -.107823D-01
18 -.286614D-01 -.827674D-02 .456394D-02 .107823D-01 .495137D-02
16 17 18
16 .124801D+00
17 .110648D+00 .246219D+00
18 .396189D-01 .770338D-01 .805277D-01
FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS).
1 2 3 4 5
1 .536936D+00
2 -.516927D-02 .363217D+00
3 -.183085D-02 .997624D-02 .356773D+00
4 -.420659D-03 .149231D-01 .210071D-02 .340386D+00
5 -.420659D-03 .149231D-01 .210071D-02 .311994D-02 .340386D+00
6 .175162D-01 .521963D-01 .365673D-02 .604387D-03 .604387D-03
7 .769764D-02 .612219D-01 -.488851D-02 -.617208D-02 -.617208D-02
8 -.479192D-02 .562954D-01 -.527706D-02 -.110478D-01 -.731844D-02
9 -.479192D-02 .562954D-01 -.527706D-02 -.731844D-02 -.110478D-01
10 .000000D+00 .000000D+00 .000000D+00 .169707D-01 -.169707D-01
11 -.564048D-03 .248988D-02 -.154467D-01 -.598457D-03 .172849D-01
12 .564048D-03 -.248988D-02 .154467D-01 -.172849D-01 .598457D-03
6 7 8 9 10
6 .181264D+00
7 .267886D-01 .263931D+00
8 -.332041D-02 .289547D-01 .262061D+00
9 -.332041D-02 .289547D-01 .407714D-01 .262061D+00
10 .000000D+00 .000000D+00 -.460641D-01 .460641D-01 .187209D+00
11 .252823D-02 .487834D-01 -.180962D-02 -.495846D-01 -.933322D-01
12 -.252823D-02 -.487834D-01 .495846D-01 .180962D-02 -.933322D-01
11 12
11 .179768D+00
12 -.828917D-01 .179768D+00
Leave Link 716 at Tue Mar 9 19:22:36 1993, MaxMem= 5000000 cpu: .5
(Enter /programs/g92/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
ORBITAL SYMMETRIES.
OCCUPIED (A') (A') (A') (A') (A') (A") (A') (A') (A")
VIRTUAL (A') (A') (A') (A") (A') (A") (A') (A') (A') (A")
(A') (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A") (A") (A') (A') (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A")
(A') (A') (A') (A') (A") (A') (A") (A') (A') (A")
(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A") (A') (A') (A') (A') (A')
THE ELECTRONIC STATE IS 1-A'.
Alpha eigenvalues -- -20.55461 -11.26906 -1.35557 -.92582 -.69023
Alpha eigenvalues -- -.62046 -.59242 -.50386 -.45110 .13988
Alpha eigenvalues -- .17998 .23231 .23755 .24470 .28571
Alpha eigenvalues -- .28607 .48187 .54060 .57577 .57608
Alpha eigenvalues -- .64100 .66134 .69154 .70903 .75175
Alpha eigenvalues -- .89041 .92329 1.02975 1.09067 1.14544
Alpha eigenvalues -- 1.19005 1.20974 1.23105 1.33579 1.40910
Alpha eigenvalues -- 1.54516 1.61726 1.61783 1.65920 1.70477
Alpha eigenvalues -- 1.79319 1.80390 1.86873 2.04028 2.17463
Alpha eigenvalues -- 2.19802 2.26008 2.31877 2.37471 2.43928
Alpha eigenvalues -- 2.48340 2.63589 2.70611 2.73744 2.86298
Alpha eigenvalues -- 2.93191 3.36592 3.58272 3.66097 3.67795
Alpha eigenvalues -- 3.71215 3.71930 3.72922 3.76574 3.86781
Alpha eigenvalues -- 3.97885 4.03724 4.13509 4.16527 4.30689
Alpha eigenvalues -- 4.33885 4.35330 4.44235 4.51596 4.56155
Alpha eigenvalues -- 4.78640 4.93546 5.02180 5.07622 5.12008
Alpha eigenvalues -- 5.16851 5.23167 5.23978 5.59627 5.60265
Alpha eigenvalues -- 5.79833 5.83862 5.93915 6.00929 6.57899
Alpha eigenvalues -- 6.70236 6.90018 7.02040 7.18917 7.29432
Alpha eigenvalues -- 7.69102 25.38203 47.64382
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 O 8.145977 .323669 .235156 -.035385 -.043234 -.043234
2 H .323669 .382807 -.035162 .008018 -.006360 -.006360
3 C .235156 -.035162 4.675198 .413438 .417949 .417949
4 H -.035385 .008018 .413438 .547575 -.035860 -.035860
5 H -.043234 -.006360 .417949 -.035860 .597564 -.048066
6 H -.043234 -.006360 .417949 -.035860 -.048066 .597564
Total atomic charges:
1
1 O -.582948
2 H .333388
3 C -.124529
4 H .138075
5 H .118007
6 H .118007
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O -.249561
2 H .000000
3 C .249561
4 H .000000
5 H .000000
6 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au): <R**2>= 84.0742
Charge= .0000 electrons
Dipole moment (Debye):
X= -1.4914 Y= 1.1137 Z= .0000 Tot= 1.8613
Quadrupole moment (Debye-Ang):
XX= -11.6252 YY= -13.3617 ZZ= -13.6654
XY= 2.1859 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= -1.3237 YYY= -3.4152 ZZZ= .0000 XYY= -2.4476
XXY= -2.2437 XXZ= .0000 XZZ= -.6722 YZZ= -.2607
YYZ= .0000 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -18.7868 YYYY= -62.2682 ZZZZ= -19.5571 XXXY= 1.3299
XXXZ= .0000 YYYX= 1.4802 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -12.2755 XXZZ= -6.8021 YYZZ= -14.0654
XXYZ= .0000 YYXZ= .0000 ZZXY= -.8283
N-N= 4.036632411258D+01 E-N=-3.519698781155D+02 KE= 1.149773851433D+02
Symmetry A' KE= 1.084146351423D+02
Symmetry A" KE= 6.562750001018D+00
Exact polarizability: 18.377 .687 19.809 .000 .000 16.853
Approx polarizability: 15.627 .459 15.195 .000 .000 13.788
Leave Link 601 at Tue Mar 9 19:22:40 1993, MaxMem= 5000000 cpu: 1.8
(Enter /programs/g92/l103.exe)
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:
ROH RCO RCHT RCH COH
ROH .53694
RCO -.00517 .36322
RCHT -.00183 .00998 .35677
RCH -.00084 .02985 .00420 .68701
COH .01752 .05220 .00366 .00121 .18126
HTCO .00770 .06122 -.00489 -.01234 .02679
HCO -.00958 .11259 -.01055 -.03673 -.00664
D -.00113 .00498 -.03089 .03337 .00506
HTCO HCO D
HTCO .26393
HCO .05791 .60566
D .09757 -.10279 .52532
Eigenvalues --- .15951 .20480 .31226 .36411 .53770
Eigenvalues --- .54453 .66091 .73630
Angle between quadratic step and forces= 23.91 degrees.
0Linear search not attempted -- first point.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
ROH 1.81597 -.00013 .00000 -.00025 -.00025 1.81572
RCO 2.68329 .00012 .00000 .00067 .00067 2.68396
RCHT 2.04911 -.00003 .00000 -.00014 -.00014 2.04897
RCH 2.06004 -.00012 .00000 -.00025 -.00025 2.05979
COH 1.88206 .00002 .00000 .00001 .00001 1.88207
HTCO 1.86142 -.00016 .00000 -.00061 -.00061 1.86081
HCO 1.95704 -.00035 .00000 -.00068 -.00068 1.95636
D 1.07249 -.00001 .00000 -.00003 -.00003 1.07246
0 Item Value Threshold Converged?
0Maximum Force .000354 .000450 YES
RMS Force .000159 .000300 YES
Maximum Displacement .000678 .001800 YES
RMS Displacement .000424 .001200 YES
Predicted change in Energy=-2.460812D-07
0Optimization completed.
-- Stationary point found.
---------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! ROH 0.961 -DE/DX = -0.000134 !
! RCO 1.4199 -DE/DX = 0.000124 !
! RCHT 1.0843 -DE/DX = -0.000033 !
! RCH 1.0901 -DE/DX = -0.000124 !
! COH 107.834 -DE/DX = 0.00002 !
! HTCO 106.6515 -DE/DX = -0.000161 !
! HCO 112.1301 -DE/DX = -0.000354 !
! D 61.4492 -DE/DX = -0.000006 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Mar 9 19:22:43 1993, MaxMem= 5000000 cpu: .4
(Enter /programs/g92/l9999.exe)
Updating new format database.
Unable to open new format main database, error:
No browse error message available.
1\1\GINC-JUPITER\FREQ\RMP2-FC\Gen\C1H4O1\BK\9-Mar-1993\1\\#P MP2/GEN 5
D/7F FREQ\\Methanol MP2/2df Cs E= -115.51107066428\\0,1\O\H,1,ROH\C,1,
RCO,2,COH\H,3,RCHT,1,HTCO,2,180.,0\H,3,RCH,1,HCO,2,D,0\H,3,RCH,1,HCO,2
,-D,0\\ROH=0.960971\RCO=1.419936\RCHT=1.084344\RCH=1.090128\COH=107.83
4\HTCO=106.6515\HCO=112.1301\D=61.4492\\Version=IBM-RS6000-G92RevC\Sta
te=1-A'\HF=-115.0930524\MP2=-115.5110707\RMSD=2.630e-09\RMSF=1.210e-04
\Dipole=0.5599716,0.,0.4094174\DipoleDeriv=-0.8355202,-0.,0.2091624,-0
.,-0.5660632,0.,0.2725364,-0.,-0.3985069,0.238077,-0.,-0.0561257,0.,0.
3539181,-0.,-0.0460608,0.,0.1626256,0.7463759,0.,-0.1571462,-0.,0.3663
377,-0.,-0.2053074,-0.,0.3159285,0.0276595,0.,-0.023344,0.,0.067221,-0
.,0.0339617,0.,-0.1206354,-0.0882961,0.0734795,0.0137267,0.1169303,-0.
1107069,0.0523618,-0.0275649,0.065139,0.0202941,-0.0882961,-0.0734795,
0.0137267,-0.1169303,-0.1107069,-0.0523618,-0.0275649,-0.065139,0.0202
941\Polar=19.2740392,0.,16.85299,-0.9754977,-0.,18.9117233\PG=CS [SG(C
1H2O1),X(H2)]\NIMAG=0\\0.35033808,-0.0,0.04534857,-0.06958916,0.0,0.63
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.0,0.00263030,0.01801927,-0.0,-0.52780642,-0.00965179,0.0,0.53693634,-
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10807069,0.04734494,-0.0,-0.01323686,0.03463501,0.0,0.62162018,-0.0084
1102,-0.0,0.04468180,-0.00715595,0.0,0.00379355,-0.04913787,-0.0,-0.02
766229,0.06309918,0.0,0.00192999,-0.0,0.0,0.00016055,-0.0,0.0,-0.05287
759,0.0,-0.0,0.04857890,0.00596336,-0.0,-0.01107826,0.00216178,0.0,0.0
0175294,-0.01438113,-0.0,-0.33066880,0.00848580,0.0,0.35654761,-0.0334
4041,0.02702312,-0.00281359,0.00076553,-0.00015279,-0.00205133,-0.1022
0254,0.09427769,-0.03820297,0.00080283,0.00155825,-0.00111491,0.124800
69,0.00154870,0.00900290,-0.00422002,0.00091319,0.00007505,-0.00028616
,0.09739624,-0.23513582,0.07204353,-0.00126879,0.00110407,-0.00128582,
-0.11064781,0.24621861,0.01175912,-0.01119238,0.00644257,0.00010425,-0
.00127859,0.00117700,-0.04139674,0.07162560,-0.08482191,-0.01464943,0.
02866141,-0.00827674,0.03961886,-0.07703379,0.08052771,-0.03344041,-0.
02702312,-0.00281359,0.00076553,0.00015279,-0.00205133,-0.10220254,-0.
09427769,-0.03820297,0.00080283,-0.00155825,-0.00111491,0.00927391,0.0
1205847,0.00456394,0.12480069,-0.00154870,0.00900290,0.00422002,-0.000
91319,0.00007505,0.00028616,-0.09739624,-0.23513582,-0.07204353,0.0012
6879,0.00110407,0.00128582,-0.01205847,-0.02126481,-0.01078226,0.11064
781,0.24621861,0.01175912,0.01119238,0.00644257,0.00010425,0.00127859,
0.00117700,-0.04139674,-0.07162560,-0.08482191,-0.01464943,-0.02866141
,-0.00827674,0.00456394,0.01078226,0.00495137,0.03961886,0.07703379,0.
08052771\\0.00010299,0.0,-0.00018333,0.00001120,-0.0,0.00013446,-0.000
39429,0.0,0.00012664,0.00007773,0.0,-0.00003478,0.00010119,-0.00002259
,-0.00002150,0.00010119,0.00002259,-0.00002150\\\@
THERE ONCE WAS A GIRL NAMED IRENE,
WHO LIVED ON DISTILLED KEROSENE,
BUT SHE STARTED ABSORBIN'
A NEW HYDROCARBON,
AND SINCE THEN HAS NEVER BENZENE.
Job cpu time: 0 days 6 hours 37 minutes 11.9 seconds.
File lengths (MBytes): RWF= 540 Int= 63 D2E= 0 Chk= 1 Scr= 0
0Normal termination of Gaussian 92.
|
