Ceilidh ... Problem with getting the SCF to converge

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

Problem with getting the SCF to converge

Dear all,
I got the optimization running for my monomer, however it does not converge. Even after 200 steps it sais that SCF failed to converge, update the geometry and run again. Any suggestion on how to get it to converge?

In the output there are warnings saying that there's partial linear dependency, could the Cartesian coordinates be the reason and I should change to spherical?

As the output file is large I only included the start (input) and the last step of the output file here ...

I appreciate any help and idea,
Thanks
Sepehr

running: mpiexec --rankfile /data2/PBStmp/5868103.jasper-usradm.westgrid.ca/PBI_success_scf.rankfile2.txt -np 24 --mca rmaps_rank_file_path /data2/PBStmp/5868103.jasper-usradm.westgrid.ca/PBI_success_scf.rankfile2.txt -report-bindings -stdin none /global/software/gamess/gamess-20130501/gamess.00.x
******************************************************
* GAMESS VERSION = 1 MAY 2013 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************

SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV

ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ

PARALLEL VERSION RUNNING ON 12 PROCESSORS IN 12 NODES.

EXECUTION OF GAMESS BEGUN Fri Feb 6 03:11:14 2015

ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MULT=1 $END
INPUT CARD> $CONTRL ICHARG=0 $END
INPUT CARD> $SYSTEM MWORDS=64 TIMLIM=6000 $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=2 NPFUNC=1 DIFFSP=.TRUE. $END
INPUT CARD> $STATPT NSTEP=100 OPTTOL=1.0D-5 $END
INPUT CARD> $SCF DIRSCF=.T. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>PBI_success_test
INPUT CARD>C1
INPUT CARD>H 1.0 17.63324 -16.23610 0.40502
INPUT CARD>C 6.0 20.21260 -16.42902 2.07308
INPUT CARD>C 6.0 21.57603 -16.72569 1.92875
INPUT CARD>C 6.0 22.43688 -15.71712 1.48006
INPUT CARD>C 6.0 21.91949 -14.46399 1.18812
INPUT CARD>C 6.0 20.56699 -14.13845 1.33137
INPUT CARD>C 6.0 19.69863 -15.15114 1.78585
INPUT CARD>H 1.0 21.96397 -17.71139 2.15943
INPUT CARD>H 1.0 20.19640 -13.14675 1.09162
INPUT CARD>C 6.0 24.12423 -14.54855 0.82501
INPUT CARD>C 6.0 27.01404 -12.64995 -0.72556
INPUT CARD>C 6.0 25.70852 -13.04196 -0.41210
INPUT CARD>C 6.0 25.47573 -14.10604 0.47150
INPUT CARD>C 6.0 26.58017 -14.77302 1.02179
INPUT CARD>C 6.0 27.88394 -14.37871 0.71258
INPUT CARD>C 6.0 28.09992 -13.31572 -0.16046
INPUT CARD>H 1.0 27.18395 -11.82983 -1.41871
INPUT CARD>H 1.0 28.72682 -14.90648 1.15118
INPUT CARD>C 6.0 17.30906 -15.53183 1.16983
INPUT CARD>C 6.0 15.93354 -15.30324 1.32795
INPUT CARD>C 6.0 15.51217 -14.39922 2.31083
INPUT CARD>C 6.0 16.46426 -13.75431 3.09168
INPUT CARD>C 6.0 17.84001 -13.95876 2.94906
INPUT CARD>C 6.0 18.26494 -14.87453 1.96580
INPUT CARD>H 1.0 15.20451 -15.81495 0.70980
INPUT CARD>H 1.0 18.55507 -13.44684 3.58554
INPUT CARD>C 6.0 14.40604 -13.15566 3.64773
INPUT CARD>H 1.0 19.54608 -17.21333 2.42898
INPUT CARD>H 1.0 13.61484 -12.64609 4.18134
INPUT CARD>N 7.0 23.79151 -15.74801 1.26870
INPUT CARD>N 7.0 23.00829 -13.74210 0.77243
INPUT CARD>H 1.0 26.42311 -15.60980 1.70113
INPUT CARD>H 1.0 24.88604 -12.51762 -0.88976
INPUT CARD>N 7.0 14.24303 -14.01271 2.66629
INPUT CARD>N 7.0 15.72758 -12.96670 3.93915
INPUT CARD>H 1.0 29.11431 -13.01241 -0.40662
INPUT CARD>H 1.0 23.00110 -12.77274 0.49753
INPUT CARD>H 1.0 16.09549 -12.35886 4.65611
INPUT CARD> $END
64000000 WORDS OF MEMORY AVAILABLE

BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPN31
NDFUNC= 2 NFFUNC= 0 DIFFSP= T
NPFUNC= 1 DIFFS= F BASNAM=
SPLIT2= 2.00000000 0.50000000

RUN TITLE
---------
PBI_success_test

THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0

ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 33.3219918757 -30.6817801093 0.7653768195
C 6.0 38.1962754994 -31.0463460468 3.9175531506
C 6.0 40.7727846029 -31.6069710556 3.6448089988
C 6.0 42.3995552194 -29.7010501161 2.7969078454
C 6.0 41.4218298906 -27.3329777891 2.2452212405
C 6.0 38.8659754922 -26.7177963911 2.5159244883
C 6.0 37.2250130335 -28.6315030016 3.3747671552
H 1.0 41.5058849025 -33.4696739617 4.0807309897
H 1.0 38.1656619384 -24.8437551291 2.0628626827
C 6.0 45.5881843648 -27.4927730187 1.5590428371
C 6.0 51.0491334214 -23.9049392584 -1.3711095877
C 6.0 48.5820583499 -24.6457307428 -0.7787560795
C 6.0 48.1421490372 -26.6565503718 0.8910058032
C 6.0 50.2292380071 -27.9169598111 1.9309031170
C 6.0 52.6930060581 -27.1718219569 1.3465809443
C 6.0 53.1011490769 -25.1630621292 -0.3032254320
H 1.0 51.3702167639 -22.3551371813 -2.6809731560
H 1.0 54.2858182986 -28.1691626415 2.1754147625
C 6.0 32.7093805050 -29.3509027879 2.2106581522
C 6.0 30.1100246144 -28.9189303243 2.5094616254
C 6.0 29.3137507750 -27.2105802369 4.3668355042
C 6.0 31.1129399906 -25.9918770502 5.8424280417
C 6.0 33.7127305182 -26.3782315284 5.5729153214
C 6.0 34.5157317822 -28.1087858961 3.7148233467
H 1.0 28.7323576776 -29.8859220095 1.3413275061
H 1.0 35.0639979830 -25.4108430007 6.7756881180
C 6.0 27.2234681682 -24.8605925876 6.8932101772
H 1.0 36.9367353341 -32.5284770362 4.5901066297
H 1.0 25.7283169667 -23.8976449161 7.9015868615
N 7.0 44.9594347341 -29.7594237519 2.3974953606
N 7.0 43.4793635460 -25.9688034959 1.4596810447
H 1.0 49.9324376434 -29.4982447231 3.2146695695
H 1.0 47.0277965195 -23.6548718184 -1.6814025948
N 7.0 26.9154239349 -26.4801822454 5.0385575038
N 7.0 29.7208166500 -24.5035099650 7.4439141245
H 1.0 55.0180682216 -24.5898893399 -0.7684003811
H 1.0 43.4657764162 -24.1369787124 0.9401953707
H 1.0 30.4160657381 -23.3548589206 8.7987720687

INTERNUCLEAR DISTANCES (ANGS.)
------------------------------

...
... I skip to the last optimization step
...
...

37 H 6.1435712 0.0000000 7.9130163
38 H 13.8496860 7.9130163 0.0000000

* ... LESS THAN 3.000

...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.60 TOTAL CPU TIME= 119891.9 ( 1998.2 MIN)
TOTAL WALL CLOCK TIME= 120823.3 SECONDS, CPU UTILIZATION IS 99.23SCP> ...WARNING (SYMORB.SRC)...
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 8.774659E-08
THERE ARE 4 EIGENVALUES LESS THAN QMTTOL= 1.00E-06
EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE,
IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 1.20 TOTAL CPU TIME= 119893.1 ( 1998.2 MIN)
TOTAL WALL CLOCK TIME= 120824.6 SECONDS, CPU UTILIZATION IS 99.23SCP> ---------------------------
RO-B3LYP SCF CALCULATION
---------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)

DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F

DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110

NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 -989.0917601892 -989.0917601892 3.901538837 0.001326360 7033340737 109531694
2 1 -989.0920052851 -0.0002450959 0.081160739 0.000184231 7034396579 109441961
3 2 -989.0919991053 0.0000061798 0.012556644 0.000261877 7034420601 109440071
4 3 -989.0920128956 -0.0000137904 0.003532393 0.000047294 7034416162 109439964
5 4 -989.0920130955 -0.0000001998 0.000979243 0.000029102 7034416494 109439834
6 5 -989.0920132043 -0.0000001089 0.000377189 0.000006386 7034416606 109439855
7 6 -989.0920132096 -0.0000000053 0.000325102 0.000004649 7034416685 109439847
8 7 -989.0920132112 -0.0000000015 0.000091959 0.000001162 7034416613 109439858
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
9 8 -989.0807476145 0.0112655967 3.868136026 0.001144858 7034416714 109439850
10 9 -989.0808435561 -0.0000959416 0.056728944 0.000133578 7033364918 109530432
11 10 -989.0808413000 0.0000022561 0.006365957 0.000204538 7033348101 109531623
12 11 -989.0808462322 -0.0000049322 0.001848841 0.000027919 7033341604 109531871
13 12 -989.0808463185 -0.0000000863 0.000926744 0.000027901 7033343281 109531860
14 13 -989.0808463734 -0.0000000549 0.000510660 0.000006421 7033342161 109531911
15 14 -989.0808463784 -0.0000000051 0.000105945 0.000002009 7033342723 109531894
16 15 -989.0808463787 -0.0000000003 0.000024005 0.000000731 7033342521 109531898
17 16 -989.0808463788 0.0000000000 0.000024516 0.000000211 7033342522 109531898

----------------
ENERGY CONVERGED
----------------
TIME TO FORM FOCK OPERATORS= 879.3 SECONDS ( 51.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 41.0, LAST ITERATION= 61.6
TIME TO SOLVE SCF EQUATIONS= 63.9 SECONDS ( 3.8 SEC/ITER)

FINAL RO-B3LYP ENERGY IS -989.0808463788 AFTER 17 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -113.8633968659
TOTAL ELECTRON NUMBER = 162.0002476941

--------------------
SPIN SZ = 0.000
S-SQUARED = 0.000
--------------------
...... END OF ROHF CALCULATION ......
CPU 0: STEP CPU TIME= 952.04 TOTAL CPU TIME= 120845.2 ( 2014.1 MIN)
TOTAL WALL CLOCK TIME= 121784.8 SECONDS, CPU UTILIZATION IS 99.23SCBR> ..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.49 TOTAL CPU TIME= 120845.7 ( 2014.1 MIN)
TOTAL WALL CLOCK TIME= 121785.3 SECONDS, CPU UTILIZATION IS 99.23SCBR> MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 3463031 WORDS.
CPU 0: STEP CPU TIME= 158.98 TOTAL CPU TIME= 121004.6 ( 2016.7 MIN)
TOTAL WALL CLOCK TIME= 121944.8 SECONDS, CPU UTILIZATION IS 99.23SCBR> ...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 94.62 TOTAL CPU TIME= 121099.3 ( 2018.3 MIN)
TOTAL WALL CLOCK TIME= 122039.9 SECONDS, CPU UTILIZATION IS 99.23SCP> NSERCH=100 ENERGY= -989.0808464

-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0005249 0.0003458 0.0001860
2 C 6.0 -0.0004915 0.0004304 0.0004995
3 C 6.0 -0.0001174 -0.0002618 -0.0001516
4 C 6.0 0.0006410 0.0014097 -0.0000390
5 C 6.0 -0.0007630 0.0004524 0.0000192
6 C 6.0 -0.0004179 0.0001451 0.0001090
7 C 6.0 0.0001618 -0.0010304 -0.0002585
8 H 1.0 -0.0000259 0.0003551 -0.0000339
9 H 1.0 0.0001524 -0.0000872 -0.0001365
10 C 6.0 -0.0005369 0.0005158 0.0001793
11 C 6.0 0.0006082 0.0017679 -0.0006991
12 C 6.0 0.0003219 -0.0003260 0.0003675
13 C 6.0 -0.0008054 -0.0011972 0.0003958
14 C 6.0 0.0001511 0.0015549 -0.0008717
15 C 6.0 0.0012037 -0.0004722 0.0005969
16 C 6.0 -0.0014160 -0.0011085 0.0003490
17 H 1.0 -0.0000829 -0.0002954 -0.0002439
18 H 1.0 0.0001119 -0.0000666 0.0000423
19 C 6.0 0.0010956 -0.0012274 -0.0010086
20 C 6.0 0.0004632 0.0001816 0.0002076
21 C 6.0 -0.0010119 0.0001737 -0.0000830
22 C 6.0 0.0008603 0.0005329 -0.0003061
23 C 6.0 -0.0000778 -0.0006730 -0.0001271
24 C 6.0 0.0000753 0.0015732 0.0007202
25 H 1.0 -0.0006905 -0.0001624 -0.0002724
26 H 1.0 0.0005277 0.0007283 0.0001689
27 C 6.0 0.0002055 -0.0008163 -0.0004650
28 H 1.0 0.0001135 -0.0000394 0.0000449
29 H 1.0 -0.0003747 0.0000765 0.0005820
30 N 7.0 0.0005428 -0.0007820 -0.0002750
31 N 7.0 0.0001065 -0.0031424 0.0004040
32 H 1.0 -0.0000452 0.0000659 -0.0001494
33 H 1.0 0.0004968 -0.0004500 0.0000217
34 N 7.0 -0.0003740 0.0002290 0.0001892
35 N 7.0 -0.0002526 -0.0005692 0.0000690
36 H 1.0 -0.0000906 0.0001514 0.0001904
37 H 1.0 -0.0000614 0.0019126 -0.0002930
38 H 1.0 0.0003212 0.0001054 0.0000711

MAXIMUM GRADIENT = 0.0031424 RMS GRADIENT = 0.0006651

NSERCH: 100 E= -989.0808463788 GRAD. MAX= 0.0031424 R.M.S.= 0.0006651

HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000370771
PREDICTED ENERGY CHANGE WAS -0.0000284713 RATIO= -1.302
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 36.053474
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00429369
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000

***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR
ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART
WITH SOME OTHER COORDINATES THAN THESE.

YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE
COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT
ALWAYS THE LAST POINT COMPUTED!
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 17.6245580435 -16.4873361536 0.6820544997
C 6.0 20.2042834426 -16.4458003110 1.9383123100
C 6.0 21.5466970493 -16.7643064712 1.7819903327
C 6.0 22.4251373867 -15.7466767305 1.3930359712
C 6.0 21.9201320470 -14.4439372627 1.1684547250
C 6.0 20.5766034256 -14.1138962340 1.3370474961
C 6.0 19.7042669534 -15.1352973232 1.7302011839
H 1.0 21.9133674776 -17.7690672870 1.9636515500
H 1.0 20.2037342723 -13.1125684344 1.1446876176
C 6.0 24.1178022510 -14.5547853291 0.8072812112
C 6.0 27.0230502537 -12.5508173710 -0.5563027914
C 6.0 25.7180505947 -12.9519755342 -0.2742735263
C 6.0 25.4760489520 -14.1102341626 0.4804158835
C 6.0 26.5689663821 -14.8646566487 0.9361922612
C 6.0 27.8699014006 -14.4607047152 0.6534252044
C 6.0 28.1033973464 -13.3006200933 -0.0897850980
H 1.0 27.1940492806 -11.6571245905 -1.1488527698
H 1.0 28.7063510012 -15.0498312424 1.0169402736
C 6.0 17.2838591904 -15.6974338635 1.3436352607
C 6.0 15.9223622714 -15.5232611646 1.5535011598
C 6.0 15.5133533825 -14.4926664694 2.4064418307
C 6.0 16.4862560890 -13.6554569991 3.0011271873
C 6.0 17.8543953292 -13.8158063637 2.7844772780
C 6.0 18.2583216420 -14.8638668266 1.9508001897
H 1.0 15.1902895264 -16.1657729024 1.0763142275
H 1.0 18.5914315566 -13.1875197175 3.2757393996
C 6.0 14.4293799255 -13.1197092005 3.6351555331
H 1.0 19.5097752219 -17.2142686603 2.2618056111
H 1.0 13.6485789066 -12.5850467299 4.1589257118
N 7.0 23.7884716082 -15.7779261412 1.1672935250
N 7.0 23.0238493099 -13.7085426535 0.7789523091
H 1.0 26.3742494703 -15.7604072064 1.5141350141
H 1.0 24.8899623203 -12.3737001495 -0.6731857365
N 7.0 14.2397453489 -14.1253188742 2.8227815671
N 7.0 15.7547176361 -12.7793097178 3.7852769171
H 1.0 29.1190472293 -12.9867578224 -0.3087223075
H 1.0 23.0511250149 -12.7145592311 0.6144632767
H 1.0 16.1169614601 -12.0426534120 4.3686357109

...
...
....

there are bunch of outputs after this about spin, etc which i'm not interested in for now.
Thanks you again,

Fri Feb 20 '15 0:14am

This message read 1334 times