l913 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l913 |
| name | l913 |
| pattern | \s+\(Enter.*l913.exe\).* |
| pattern2 | \s*Iterations=.*Convergence=.* |
| endPattern | .*$\s+Leave\sLink\s+913.* |
| endPattern2 | .*\(T\)=.* |
| endPattern3 | \s*Discarding\sMO\sintegrals..* |
| endOffset | 1 |
| repeat | * |
| xml:base | l913.xml |
Input ​
(Enter /usr/local/gaussian/g09/l913.exe)
CIDS: MDV= 1048576000.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
R2 and R3 integrals will be kept in memory, NReq= 4397772.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
MP4(SDTQ)
=========
DD1Dir will call FoFMem 1 times, MxPair= 20
NAB= 10 NAA= 0 NBB= 0.
MP4(D)= -0.48098940D-02
MP4(S)= -0.61782923D-03
MP4(R+Q)= 0.29072755D-02
T4(AAA)= -0.79503226D-04
T4(AAB)= -0.18057537D-02
Time for triples= 2.72 seconds.
MP4(T)= -0.37705138D-02
E3= -0.20270139D-01 EUMP3= -0.40385858203D+02
E4(DQ)= -0.19026185D-02 UMP4(DQ)= -0.40387760822D+02
E4(SDQ)= -0.25204477D-02 UMP4(SDQ)= -0.40388378651D+02
E4(SDTQ)= -0.62909615D-02 UMP4(SDTQ)= -0.40392149165D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.40375922748D+02 E(CISD,4)= -0.40381929457D+02
Largest amplitude= 2.22D-02
Leave Link 913 at Mon Sep 19 09:00:17 2011, MaxMem= 1048576000 cpu: 5.8
Output text ​
xml
<comment class="example.output.raw" id="l913">
</comment>Template definition ​
xml
<record id="l913" repeat="*">{X,g:l913}</record>