thanks for your reply. and here are the convergence criteria... I am pasting the part where it says yes for all and that stationary point is found. Below that I will also post the SFC calculation it is performing which goes on and on. It also says normal termination somewhere, and carries on with another calculation "Normal termination of Gaussian 09 at Wed Oct 02 22:07:31 2013. Link1: Proceeding to internal job step number 2."
sorry if I sound too amateurish.
thanks.
so here goes:
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#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM3/ZDO Freq
-------------------------------------------------------------
#############################
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.001444 0.001800 YES
RMS Displacement 0.000233 0.001200 YES
Predicted change in Energy=-1.638682D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.116 -DE/DX = 0.0 !
! R2 R(1,3) 1.5614 -DE/DX = 0.0 !
! R3 R(1,15) 1.3978 -DE/DX = 0.0 !
! R4 R(1,29) 1.4129 -DE/DX = 0.0 !
! R5 R(3,4) 1.1165 -DE/DX = 0.0 !
! R6 R(3,5) 1.5534 -DE/DX = 0.0 !
more values
###############################
heres the non ending part
#################################
205 1 0 -3.880104 -1.092450 3.254540
206 6 0 -4.372464 0.242976 4.950874
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0151058 0.0127421 0.0085377
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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)
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.9498160564||Version=IA32W-G09RevD.01|State=1-A|HF=-2.8529616|RMSD=4.0
30e-009|RMSF=2.529e-006|Dipole=0.192171,-0.499763,-1.2975393|PG=C01 [X
(C66H96O44)]||@
FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE
-- ROBERT FROST
Job cpu time: 0 days 0 hours 15 minutes 2.0 seconds.
File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 261 Scr= 1
Normal termination of Gaussian 09 at Wed Oct 02 22:07:31 2013.
Link1: Proceeding to internal job step number 2.
-------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM3/ZDO Freq
-------------------------------------------------------------
1/10=4,29=7,30=1,38=11,40=1/1,6,3;
2/12=2,40=1/2;
3/5=2,14=-4,16=1,25=1,41=800000,70=2,71=1,116=1,135=40/1,2,3;
4/5=101,35=1,69=2/1;
5/5=2,35=1,98=1/2;
6/7=2,8=2,9=2,10=2,12=2,28=1/1;
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1 0.000000407 0.000002643 -0.000004001
196 1 -0.000008809 0.000002496 -0.000011765
197 1 -0.000002103 -0.000000511 -0.000001542
198 1 0.000000162 0.000001358 -0.000001070
199 8 0.000000189 0.000000402 -0.000000216
200 8 -0.000001060 -0.000000985 -0.000000213
201 1 -0.000000134 0.000000177 0.000000092
202 6 0.000001389 -0.000000876 -0.000000146
203 1 0.000001831 0.000000901 0.000000242
204 6 -0.000002619 -0.000000524 -0.000001155
205 1 0.000000841 0.000000378 0.000000411
206 6 0.000001596 0.000000148 0.000000696
-------------------------------------------------------------------
Cartesian Forces: Max 0.000162886 RMS 0.000012605
NDeriv= 618 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0
Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 1.
Standard basis: VSTO-6G (5D, 7F)
536 basis functions, 3216 primitive gaussians, 536 cartesian basis functions
312 alpha electrons 312 beta electrons
nuclear repulsion energy 15585.8069139868 Hartrees.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 536 RedAO= F EigKep= 0.00D+00 NBF= 536
NBsUse= 536 1.00D-04 EigRej= 0.00D+00 NBFU= 536
Initial guess from the checkpoint file: "C:\Users\pattabiramm2\Desktop\Mahesh\cyclodextrin\g-CD SE\G-CD-2XCA-COMPLEX-(SE-PM3-OPT)-SE-PM3-OPT-B.chk"
B after Tr= 0.000000 0.000000 -0.000004
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=2606456.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RPM3) = -2.85296142884 A.U. after 6 cycles
NFock= 5 Conv=0.85D-08 -V/T= 0.9959
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -1.63787 -1.62667 -1.62271 -1.59750 -1.59080
Alpha occ. eigenvalues -- -1.55735 -1.55274 -1.52959 -1.51180 -1.49474
Alpha occ. eigenvalues -- -1.46374 -1.45979 -1.45629 -1.45223 -1.45094
Alpha occ. eigenvalues -- -1.44819 -1.44630 -1.44026 -1.43630 -1.43300
Alpha occ. eigenvalues -- -1.42153 -1.41550 -1.41244 -1.39653 -1.39345
Alpha occ. eigenvalues -- -1.37889 -1.37545 -1.37274 -1.35854 -1.35591
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