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Re^3: Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED

Thomas
thomaspijper@hotmail.com


Dear Vadim,

The error message is not related to your basis, but to the initial guess (GUESS=HUCKEL) which is generated by an extended Hckel calculation using a MINI basis set. The problem is that HUCKEL is not available for elements heavier than Rn. The problem should be solved by specifying:

 $GUESS GUESS=HCORE $END

which selects a different method for generating the initial guess, available for all elements.


Kind regards,
Thom



On Wed Jan 16 '13 11:34am, Diver wrote
--------------------------------------
>Thank you for your time,

>I have checked multiple times the external basis set file.
>Still there is the same output.

>Vadim
>
>
>Here is a part of the external basis file:

>-----------------------------------------

> �U � �SVP � � �DEF2-ECP
> �S �3
> � 1 � � 12098.082000 � � �0.0001020000
> � 2 � � 1833.7573000 � � �0.000771000000
> � 3 � � 351.68632000 � � �0.00296900000
> �S �1 �
> � 1 �104.31426000 � � � 1.0000000000
> �S �3
> � 1 � � 60.905822000 � � �0.0498680000
> � 2 � � 35.515086000 � � -0.24531300000
> � 3 � � 20.891227000 � � �0.72384700000
> �S �1
> � 1 � � 10.184647000 � � � 1.0000000000
> �S �1
> � 1 �2.8518510000 � � � 1.0000000000
> �S �1
> � 1 �1.5316160000 � � � 1.0000000000
> �S �1
> � 1 0.61620300000 � � � 1.0000000000
> �S �1
> � 1 0.27949400000 � � � 1.0000000000
> �S �1
> � 1 0.57253000000E-01 � 1.0000000000
> �S � 1
> � 1 0.23443000000E-01 � 1.0000000000
> �P � 5
> � 1 �2906.8451000 � � �0.0000880000000
> � 2 �694.40053000 � � �0.00073200000
> � 3 �224.63479000 � � �0.00341400000
> � 4 �80.520526000 � � �0.01109900
> � 5 �24.080211000 � � �0.02521600000
> �P �1
> � 1 �14.077580000 � � � 1.0000000000
> �P �1
> � 1 �8.2658460000 � � � 1.0000000000
> �P �1
> � 1 �3.4236070000 � � � 1.0000000000
> �P �1
> � 1 �1.7084170000 � � � 1.0000000000
> �P �1
> � 1 � � 0.65504600000 � � � 1.0000000000
> �P �1
> � 1 � � 0.28375500000 � � � 1.0000000000
> �P �1
> � 1 � � 0.10181400000 � � � 1.0000000000
> �P �1
> � 1 � � 0.30535000000E-01 � 1.0000000000
> �D �6
> � 1 � � 449.01953000 � � �0.000050000000000
> � 2 � � 156.35695000 � � �0.00032200000000
> � 3 � � 60.242439000 � � �0.00177700000
> � 4 � � 17.772317000 � � �0.025385000
> � 5 � � 10.454304000 � � -0.089378000
> � 6 � � 3.5834330000 � � �0.44479900000
> �D �1
> � 1 � � 1.7637240000 � � � 1.0000000000
> �D �1
> � 1 � � 0.78403000000 � � � 1.0000000000
> �D �1
> � 1 � � 0.27612700000 � � � 1.0000000000
> �D �1
> � 1 � � 0.86980000000E-01 � 1.0000000000
> �F �5
> � 1 � � 105.28793000 � � �0.0002280000
> � 2 � � 35.101181000 � � �0.002308000
> � 3 � � 14.564138000 � � �0.0092530000
> � 4 � � 4.6518850000 � � �0.13694900000
> � 5 � � 2.2559730000 � � �0.33980100000
> �F � 1
> � 1 � � 1.0102740000 � � � 1.0000000000
> �F � 1
> � 1 � � 0.41168000000 � � � 1.0000000000
> �F � 1
> � 1 � � 0.14412000000 � � � 1.0000000000
> �G � 1
> � 1 � � 0.37 � � � � � � � 1.0000000000

>---------------------------
>
>
>
>
>
>
>
>
>
>
>Here is the output file

> � � � � �******************************************************
> � � � � �*Firefly (PC GAMESS) version 7.1.G, build number 5618*
> � � � � �* � Compiled on � �Thursday, �26-11-2009, 20:43:46 � *
> � � � � �*Code development and Intel/AMD specific optimization*
> � � � � �* �Copyright (c) 1994, 2009 by �Alex A. Granovsky, � *
> � � � � �* � � � � �Firefly Project, Moscow, Russia. � � � � �*
> � � � � �* � Some parts of this program include code due to � *
> � � � � �* work of Jim Kress, Peter Burger, and Robert Ponec. *
> � � � � �******************************************************
> � � � � �* � � � � � � Firefly Project homepage: � � � � � � �*
> � � � � �* http://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.html *
> � � � � �* � � � � � � � � � � �e-mail: � � � � � � � � � � � *
> � � � � �* � � � � � � � gran@classic.chem.msu.su � � � � � � *
> � � � � �* � This program may not be redistributed without � �*
> � � � � �* the specific, written permission of its developers.*
> � � � � �******************************************************

> � � � � �******************************************************
> � � � � �* PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, *
> � � � � �* �GAMESS (US) VERSIONS �6 SEP 2001 AND 12 DEC 2003 �*
> � � � � �* � � � � � � 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) � � � �*
> � � � � �******************************************************
>
>
> AMD Phenom / Win32 �Firefly version running under Windows NT
> Running on AMD CPU �: �CPU Generation 15, Family 16, Model � 5, Stepping �2
> CPU Brand String � �: �AMD Athlon(tm) II X4 620 Processor � � � � � � �
> CPU Features � � � �: �CMOV, MMX, SSE, SSE2, SSE3, SSE4A, MASSE, MWAIT, AMD64
> Data cache size � � : �L1 64 KB, L2 �512 KB, L3 � � 0 KB
> max � �# of � cores/package : � 4
> Operating System successfully passed SSE support test.
>
>
> PARALLEL VERSION (UNIFIED) RUNNING USING � �4 PROCESSES (NODES)
>
>
> WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
> PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

> EXECUTION OF FIREFLY BEGUN 12:21:48 LT �16-JAN-2013

> � � � � � �ECHO OF THE FIRST FEW INPUT CARDS -
> INPUT CARD>$CONTRL SCFTYP=RHF MAXIT=200 d5=.true. NZVAR=1 � � � � � � � � � � � � � � � � �
> INPUT CARD> RUNTYP=optimize DFTTYP=B3LYP MULT=1 ICHARG=2 ECP=read $END � � � � � � � � � �
> INPUT CARD> $SYSTEM MWORDS=100 TIMLIM=1000000 $END � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $SCF DIRSCF=.T. $END � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $BASIS extfil=.true. GBASIS=SVP $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! TO USE GDIIS FOR GEOMETRY SEARCH (RECOMMENDED OPTION) � � � � � � � � � � � �
> INPUT CARD>! TO ALLOW REGENERATION OF DLCs EVERY 5 STEPS AS NEEDED AND/OR � � � � � � � � �
> INPUT CARD>! WHEN THEY BECOME BADLY DEFINED � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $STATPT �nstep=1000 METHOD=GDIIS $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! $SURF NDISP1=20 DISP1=0.01 IVEC1(1)=2,1 IGRP1(1)=1 ORIG1=0 $END � � � � � � �
> INPUT CARD>! TO REUSE APPROXIMATE HESSIAN INFORMATION DURING RELAXED SCANS � � � � � � � �
> INPUT CARD>! $SURF REUSE=.T. $END � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $ZMAT DLC=.T. AUTO=.T. $END � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! THE FOLLOWING OPTION IS REQUIRED FOR RELAXED SCANS IN DLCs � � � � � � � � � �
> INPUT CARD> $ZMAT AUTOFV=.T. $END � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! TO FREEZE DISTANCE BETWEEN FIRST AND SECOND ATOM � � � � � � � � � � � � � � �
> INPUT CARD>! $ZMAT IFZMAT(1)=1,17,28 1,17,29 $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! EXPLICIT SPECIFICATION OF BOND 1-2 � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! JUST FOR THE CASE IF THE DISTANCE(S) WILL BECOME(S) TOO BIG � � � � � � � � �
> INPUT CARD>! TO BE SELECTED AUTOMATICALLY BY THE DLC GENERATOR DURING SCAN. � � � � � � � �
> INPUT CARD>! $ZMAT NONVDW(1)=3,8 4,9 5,8 6,9 $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $ECPINP len1=200000 len2=20000 $END � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $DATA � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>C1 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>URANIUM � �92.0 � � �8.448623997 � � � � 5.103827907 � � � � 1.379248793 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �7.945932236 � � � � 4.626338470 � � � � 2.840327037 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �8.727855699 � � � � 6.680300896 � � � � 1.153689312 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �9.456754513 � � � � 2.969129239 � � � � 1.240379989 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �6.356365947 � � � � 5.558524589 � � � � 0.966624018 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �7.225282631 � � � � 3.276489478 � � � � 0.534800526 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � 10.190169237 � � � � 4.745731309 � � � �-0.196263601 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � 10.463344242 � � � � 5.039504142 � � � � 2.240790725 � � � �
> INPUT CARD>OXYGEN � � �8.0 � � �7.952718294 � � � � 5.053441865 � � � �-0.907808670 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � 10.174590973 � � � � 3.271826696 � � � � 0.587637934 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �9.815783093 � � � � 2.498076223 � � � � 2.038675129 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �6.230648292 � � � � 6.531961746 � � � � 0.766282214 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �5.780459564 � � � � 5.335391414 � � � � 1.755534862 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �6.364601623 � � � � 2.989435518 � � � � 0.941230347 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �7.969601664 � � � � 2.600259324 � � � � 0.688101370 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � 10.991658077 � � � � 5.332843095 � � � �-0.228592560 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �9.608909153 � � � � 4.844394564 � � � �-1.018520500 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � 10.876308073 � � � � 5.952265782 � � � � 2.233549370 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � 10.427593329 � � � � 4.735500161 � � � � 3.194403902 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �7.539798810 � � � � 5.830056622 � � � �-1.371701573 � � � �
> INPUT CARD>HYDROGEN � �1.0 � � �7.342278025 � � � � 4.245078662 � � � �-0.847863098 � � � �
> INPUT CARD> $END � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $ECP � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>U-ECP � �GEN �60 �5 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> �100000000 WORDS OF MEMORY AVAILABLE

> Creating thread pool to serve up to � � � � � �128 threads.

> Activating Call64 option.

> Using 64-bit DGEMM by default.

> � � $BASIS REQUESTS READING THE "SVP � � " BASIS SET FROM AN EXTERNAL FILE
>
>
> � � RUN TITLE
> � � ---------
> � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �

> THE POINT GROUP OF THE MOLECULE IS C1 � � �
> THE ORDER OF THE PRINCIPAL AXIS IS � � 0
> *** WARNING! ATOM � 1 SHELL � �1 TYPE S HAS NORMALIZATION 282.76161252
> *** WARNING! ATOM � 1 SHELL � �3 TYPE S HAS NORMALIZATION � 1.87264474
> *** WARNING! ATOM � 1 SHELL � 11 TYPE P HAS NORMALIZATION �28.30369250
> *** WARNING! ATOM � 1 SHELL � 20 TYPE D HAS NORMALIZATION � 2.48882681
> *** WARNING! ATOM � 1 SHELL � 25 TYPE F HAS NORMALIZATION � 2.19994569
> *** WARNING! ATOM � 2 SHELL � 30 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 2 SHELL � 33 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 3 SHELL � 36 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 3 SHELL � 39 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 4 SHELL � 42 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 4 SHELL � 45 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 5 SHELL � 48 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 5 SHELL � 51 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 6 SHELL � 54 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 6 SHELL � 57 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 7 SHELL � 60 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 7 SHELL � 63 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 8 SHELL � 66 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 8 SHELL � 69 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM � 9 SHELL � 72 TYPE S HAS NORMALIZATION � 1.00864081
> *** WARNING! ATOM � 9 SHELL � 75 TYPE P HAS NORMALIZATION � 1.44327376
> *** WARNING! ATOM �10 SHELL � 78 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �11 SHELL � 81 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �12 SHELL � 84 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �13 SHELL � 87 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �14 SHELL � 90 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �15 SHELL � 93 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �16 SHELL � 96 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �17 SHELL � 99 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �18 SHELL �102 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �19 SHELL �105 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �20 SHELL �108 TYPE S HAS NORMALIZATION � 1.70131166
> *** WARNING! ATOM �21 SHELL �111 TYPE S HAS NORMALIZATION � 1.70131166

> ATOM � � �ATOMIC � � � � � � � � � � �COORDINATES (BOHR)
> � � � � � CHARGE � � � � X � � � � � � � � � Y � � � � � � � � � Z
> URANIUM � �92.0 � �15.9655843276 � � � �9.6448362327 � � � �2.6064022877
> OXYGEN � � �8.0 � �15.0156346430 � � � �8.7425120348 � � � �5.3674398154
> OXYGEN � � �8.0 � �16.4932557315 � � � 12.6239382090 � � � �2.1801566746
> OXYGEN � � �8.0 � �17.8706747627 � � � �5.6108406838 � � � �2.3439782999
> OXYGEN � � �8.0 � �12.0117899175 � � � 10.5040883692 � � � �1.8266545272
> OXYGEN � � �8.0 � �13.6538043564 � � � �6.1916673151 � � � �1.0106264522
> OXYGEN � � �8.0 � �19.2566276264 � � � �8.9681317854 � � � -0.3708844273
> OXYGEN � � �8.0 � �19.7728535326 � � � �9.5232819424 � � � �4.2344804661
> OXYGEN � � �8.0 � �15.0284584332 � � � �9.5496204197 � � � -1.7155096356
> HYDROGEN � �1.0 � �19.2271889761 � � � �6.1828559348 � � � �1.1104746753
> HYDROGEN � �1.0 � �18.5491404007 � � � �4.7206795579 � � � �3.8525373718
> HYDROGEN � �1.0 � �11.7742179977 � � � 12.3436178622 � � � �1.4480634137
> HYDROGEN � �1.0 � �10.9234846591 � � � 10.0824278097 � � � �3.3174798511
> HYDROGEN � �1.0 � �12.0273530885 � � � �5.6492139870 � � � �1.7786674472
> HYDROGEN � �1.0 � �15.0603633763 � � � �4.9137776194 � � � �1.3003230411
> HYDROGEN � �1.0 � �20.7712219163 � � � 10.0776121851 � � � -0.4319773012
> HYDROGEN � �1.0 � �18.1582053401 � � � �9.1545783024 � � � -1.9247246579
> HYDROGEN � �1.0 � �20.5532420160 � � � 11.2481513341 � � � �4.2207962893
> HYDROGEN � �1.0 � �19.7052941032 � � � �8.9487977191 � � � �6.0365480689
> HYDROGEN � �1.0 � �14.2481537535 � � � 11.0172095085 � � � -2.5921401099
> HYDROGEN � �1.0 � �13.8748935929 � � � �8.0220354675 � � � -1.6022289303

> � � � � �INTERNUCLEAR DISTANCES (ANGS.)
> � � � � �------------------------------

> � � � � � � � � � �URANIUM � � � �OXYGEN � � � � OXYGEN � � � � OXYGEN � �

> �1 �URANIUM � � � � 0.0000000 � � �1.6172337 * � �1.6168223 * � �2.3648573 * �
> �2 �OXYGEN � � � � �1.6172337 * � �0.0000000 � � �2.7703633 * � �2.7547699 * �
> �3 �OXYGEN � � � � �1.6168223 * � �2.7703633 * � �0.0000000 � � �3.7830680 � �
> �4 �OXYGEN � � � � �2.3648573 * � �2.7547699 * � �3.7830680 � � �0.0000000 � �
> �5 �OXYGEN � � � � �2.1804935 * � �2.6280135 * � �2.6300835 * � �4.0487430 � �
> �6 �OXYGEN � � � � �2.3555939 * � �2.7671069 * � �3.7718273 � � �2.3604617 * �
> �7 �OXYGEN � � � � �2.3755951 * � �3.7777953 � � �2.7754807 * � �2.3996160 * �
> �8 �OXYGEN � � � � �2.1921427 * � �2.6205940 * � �2.6241044 * � �2.5100790 * �
> �9 �OXYGEN � � � � �2.3407463 * � �3.7723977 � � �2.7381165 * � �3.3498058 � �
> 10 �HYDROGEN � � � �2.6385296 * � �3.4461907 � � �3.7458181 � � �1.0163597 * �
> 11 �HYDROGEN � � � �3.0156109 � � �2.9442296 * � �4.4110984 � � �0.9940159 * �
> 12 �HYDROGEN � � � �2.7082671 * � �3.2977661 � � �2.5314292 * � �4.8297314 � �
> 13 �HYDROGEN � � � �2.7044989 * � �2.5236486 * � �3.2951697 � � �4.4022410 � �
> 14 �HYDROGEN � � � �3.0009439 � � �2.9642244 * � �4.3877780 � � �3.1066561 � �
> 15 �HYDROGEN � � � �2.6410231 * � �2.9559486 * � �4.1759383 � � �1.6287112 * �
> 16 �HYDROGEN � � � �3.0173870 � � �4.3810800 � � �2.9750877 * � �3.1781996 � �
> 17 �HYDROGEN � � � �2.6763529 * � �4.2075818 � � �2.9774658 * � �2.9397963 * �
> 18 �HYDROGEN � � � �2.7098572 * � �3.2731277 � � �2.5123655 * � �3.4497277 � �
> 19 �HYDROGEN � � � �2.7104931 * � �2.5091689 * � �3.2917889 � � �2.8072769 * �
> 20 �HYDROGEN � � � �2.9868209 * � �4.3994394 � � �2.9175321 * � �4.3223367 � �
> 21 �HYDROGEN � � � �2.6308704 * � �3.7566613 � � �3.4433044 � � �3.2341640 � �

> � � � � � � � � � �OXYGEN � � � � OXYGEN � � � � OXYGEN � � � � OXYGEN � �

> �1 �URANIUM � � � � 2.1804935 * � �2.3555939 * � �2.3755951 * � �2.1921427 * �
> �2 �OXYGEN � � � � �2.6280135 * � �2.7671069 * � �3.7777953 � � �2.6205940 * �
> �3 �OXYGEN � � � � �2.6300835 * � �3.7718273 � � �2.7754807 * � �2.6241044 * �
> �4 �OXYGEN � � � � �4.0487430 � � �2.3604617 * � �2.3996160 * � �2.5100790 * �
> �5 �OXYGEN � � � � �0.0000000 � � �2.4797524 * � �4.0879076 � � �4.3312993 � �
> �6 �OXYGEN � � � � �2.4797524 * � �0.0000000 � � �3.3887577 � � �4.0624705 � �
> �7 �OXYGEN � � � � �4.0879076 � � �3.3887577 � � �0.0000000 � � �2.4698504 * �
> �8 �OXYGEN � � � � �4.3312993 � � �4.0624705 � � �2.4698504 * � �0.0000000 � �
> �9 �OXYGEN � � � � �2.5133538 * � �2.4016336 * � �2.3679461 * � �4.0270479 � �
> 10 �HYDROGEN � � � �4.4667057 � � �2.9497853 * � �1.6694727 * � �2.4374118 * �
> 11 �HYDROGEN � � � �4.7416458 � � �3.0948762 � � �3.1917189 � � �2.6304072 * �
> 12 �HYDROGEN � � � �1.0017593 * � �3.4118882 � � �4.4491482 � � �4.7241211 � �
> 13 �HYDROGEN � � � �1.0019166 * � �2.7958511 * � �4.8582667 � � �4.7172483 � �
> 14 �HYDROGEN � � � �2.5692278 * � �0.9941614 * � �4.3604398 � � �4.7635417 � �
> 15 �HYDROGEN � � � �3.3810409 � � �1.0172508 * � �3.2118642 � � �3.8183127 � �
> 16 �HYDROGEN � � � �4.7922237 � � �4.3585483 � � �0.9940472 * � �2.5422465 * �
> 17 �HYDROGEN � � � �3.8768309 � � �3.2485086 � � �1.0117827 * � �3.3750906 � �
> 18 �HYDROGEN � � � �4.7106272 � � �4.8348230 � � �2.7983036 * � �1.0018610 * �
> 19 �HYDROGEN � � � �4.7133072 � � �4.4110085 � � �3.3989853 � � �1.0015361 * �
> 20 �HYDROGEN � � � �2.6347694 * � �3.2022454 � � �3.0954611 � � �4.7140420 � �
> 21 �HYDROGEN � � � �2.4473509 * � �1.6922209 * � �2.9640714 * � �4.4622807 � �

> � � � � � � � � � �OXYGEN � � � � HYDROGEN � � � HYDROGEN � � � HYDROGEN �

> �1 �URANIUM � � � � 2.3407463 * � �2.6385296 * � �3.0156109 � � �2.7082671 * �
> �2 �OXYGEN � � � � �3.7723977 � � �3.4461907 � � �2.9442296 * � �3.2977661 � �
> �3 �OXYGEN � � � � �2.7381165 * � �3.7458181 � � �4.4110984 � � �2.5314292 * �
> �4 �OXYGEN � � � � �3.3498058 � � �1.0163597 * � �0.9940159 * � �4.8297314 � �
> �5 �OXYGEN � � � � �2.5133538 * � �4.4667057 � � �4.7416458 � � �1.0017593 * �
> �6 �OXYGEN � � � � �2.4016336 * � �2.9497853 * � �3.0948762 � � �3.4118882 � �
> �7 �OXYGEN � � � � �2.3679461 * � �1.6694727 * � �3.1917189 � � �4.4491482 � �
> �8 �OXYGEN � � � � �4.0270479 � � �2.4374118 * � �2.6304072 * � �4.7241211 � �
> �9 �OXYGEN � � � � �0.0000000 � � �3.2167113 � � �4.3223455 � � �2.8203061 * �
> 10 �HYDROGEN � � � �3.2167113 � � �0.0000000 � � �1.6831345 * � �5.1200662 � �
> 11 �HYDROGEN � � � �4.3223455 � � �1.6831345 * � �0.0000000 � � �5.5447640 � �
> 12 �HYDROGEN � � � �2.8203061 * � �5.1200662 � � �5.5447640 � � �0.0000000 � �
> 13 �HYDROGEN � � � �3.4484203 � � �4.9930625 � � �4.9410891 � � �1.6164997 * �
> 14 �HYDROGEN � � � �3.1939289 � � �3.8367683 � � �3.6546508 � � �3.5493721 � �
> 15 �HYDROGEN � � � �2.9266565 * � �2.3071787 * � �2.2897329 * � �4.2998087 � �
> 16 �HYDROGEN � � � �3.1264284 � � �2.3625451 * � �3.8156373 � � �5.0094786 � �
> 17 �HYDROGEN � � � �1.6729991 * � �2.3179108 * � �3.8593331 � � �4.1768469 � �
> 18 �HYDROGEN � � � �4.3844489 � � �3.2227605 � � �3.6185791 � � �4.9062282 � �
> 19 �HYDROGEN � � � �4.8014832 � � �3.0002632 � � �2.5915414 * � �5.1708217 � �
> 20 �HYDROGEN � � � �0.9943991 * � �4.1624129 � � �5.2832629 � � �2.6033672 * �
> 21 �HYDROGEN � � � �1.0147324 * � �3.3211262 � � �4.1835807 � � �3.0118134 � �

> � � � � � � � � � �HYDROGEN � � � HYDROGEN � � � HYDROGEN � � � HYDROGEN �

> �1 �URANIUM � � � � 2.7044989 * � �3.0009439 � � �2.6410231 * � �3.0173870 � �
> �2 �OXYGEN � � � � �2.5236486 * � �2.9642244 * � �2.9559486 * � �4.3810800 � �
> �3 �OXYGEN � � � � �3.2951697 � � �4.3877780 � � �4.1759383 � � �2.9750877 * �
> �4 �OXYGEN � � � � �4.4022410 � � �3.1066561 � � �1.6287112 * � �3.1781996 � �
> �5 �OXYGEN � � � � �1.0019166 * � �2.5692278 * � �3.3810409 � � �4.7922237 � �
> �6 �OXYGEN � � � � �2.7958511 * � �0.9941614 * � �1.0172508 * � �4.3585483 � �
> �7 �OXYGEN � � � � �4.8582667 � � �4.3604398 � � �3.2118642 � � �0.9940472 * �
> �8 �OXYGEN � � � � �4.7172483 � � �4.7635417 � � �3.8183127 � � �2.5422465 * �
> �9 �OXYGEN � � � � �3.4484203 � � �3.1939289 � � �2.9266565 * � �3.1264284 � �
> 10 �HYDROGEN � � � �4.9930625 � � �3.8367683 � � �2.3071787 * � �2.3625451 * �
> 11 �HYDROGEN � � � �4.9410891 � � �3.6546508 � � �2.2897329 * � �3.8156373 � �
> 12 �HYDROGEN � � � �1.6164997 * � �3.5493721 � � �4.2998087 � � �5.0094786 � �
> 13 �HYDROGEN � � � �0.0000000 � � �2.5510435 * � �3.6623360 � � �5.5761419 � �
> 14 �HYDROGEN � � � �2.5510435 * � �0.0000000 � � �1.6707955 * � �5.3169254 � �
> 15 �HYDROGEN � � � �3.6623360 � � �1.6707955 * � �0.0000000 � � �4.1761426 � �
> 16 �HYDROGEN � � � �5.5761419 � � �5.3169254 � � �4.1761426 � � �0.0000000 � �
> 17 �HYDROGEN � � � �4.7532607 � � �4.2198374 � � �3.2612927 � � �1.6657019 * �
> 18 �HYDROGEN � � � �5.1552598 � � �5.5501303 � � �4.6982230 � � �2.5414824 * �
> 19 �HYDROGEN � � � �4.9016391 � � �4.9632081 � � �4.1088355 � � �3.5202120 � �
> 20 �HYDROGEN � � � �3.6220955 � � �3.8470600 � � �3.8547515 � � �3.6700479 � �
> 21 �HYDROGEN � � � �3.2257929 � � �2.3944407 * � �2.3362689 * � �3.8580698 � �

> � � � � � � � � � �HYDROGEN � � � HYDROGEN � � � HYDROGEN � � � HYDROGEN �

> �1 �URANIUM � � � � 2.6763529 * � �2.7098572 * � �2.7104931 * � �2.9868209 * �
> �2 �OXYGEN � � � � �4.2075818 � � �3.2731277 � � �2.5091689 * � �4.3994394 � �
> �3 �OXYGEN � � � � �2.9774658 * � �2.5123655 * � �3.2917889 � � �2.9175321 * �
> �4 �OXYGEN � � � � �2.9397963 * � �3.4497277 � � �2.8072769 * � �4.3223367 � �
> �5 �OXYGEN � � � � �3.8768309 � � �4.7106272 � � �4.7133072 � � �2.6347694 * �
> �6 �OXYGEN � � � � �3.2485086 � � �4.8348230 � � �4.4110085 � � �3.2022454 � �
> �7 �OXYGEN � � � � �1.0117827 * � �2.7983036 * � �3.3989853 � � �3.0954611 � �
> �8 �OXYGEN � � � � �3.3750906 � � �1.0018610 * � �1.0015361 * � �4.7140420 � �
> �9 �OXYGEN � � � � �1.6729991 * � �4.3844489 � � �4.8014832 � � �0.9943991 * �
> 10 �HYDROGEN � � � �2.3179108 * � �3.2227605 � � �3.0002632 � � �4.1624129 � �
> 11 �HYDROGEN � � � �3.8593331 � � �3.6185791 � � �2.5915414 * � �5.2832629 � �
> 12 �HYDROGEN � � � �4.1768469 � � �4.9062282 � � �5.1708217 � � �2.6033672 * �
> 13 �HYDROGEN � � � �4.7532607 � � �5.1552598 � � �4.9016391 � � �3.6220955 � �
> 14 �HYDROGEN � � � �4.2198374 � � �5.5501303 � � �4.9632081 � � �3.8470600 � �
> 15 �HYDROGEN � � � �3.2612927 � � �4.6982230 � � �4.1088355 � � �3.8547515 � �
> 16 �HYDROGEN � � � �1.6657019 * � �2.5414824 * � �3.5202120 � � �3.6700479 � �
> 17 �HYDROGEN � � � �0.0000000 � � �3.6619171 � � �4.2931147 � � �2.3189403 * �
> 18 �HYDROGEN � � � �3.6619171 � � �0.0000000 � � �1.6140337 * � �4.9137627 � �
> 19 �HYDROGEN � � � �4.2931147 � � �1.6140337 * � �0.0000000 � � �5.5124160 � �
> 20 �HYDROGEN � � � �2.3189403 * � �4.9137627 � � �5.5124160 � � �0.0000000 � �
> 21 �HYDROGEN � � � �2.3507276 * � �4.9898857 � � �5.1087774 � � �1.6809451 * �

> � � � � � � � � � �HYDROGEN �

> �1 �URANIUM � � � � 2.6308704 * �
> �2 �OXYGEN � � � � �3.7566613 � �
> �3 �OXYGEN � � � � �3.4433044 � �
> �4 �OXYGEN � � � � �3.2341640 � �
> �5 �OXYGEN � � � � �2.4473509 * �
> �6 �OXYGEN � � � � �1.6922209 * �
> �7 �OXYGEN � � � � �2.9640714 * �
> �8 �OXYGEN � � � � �4.4622807 � �
> �9 �OXYGEN � � � � �1.0147324 * �
> 10 �HYDROGEN � � � �3.3211262 � �
> 11 �HYDROGEN � � � �4.1835807 � �
> 12 �HYDROGEN � � � �3.0118134 � �
> 13 �HYDROGEN � � � �3.2257929 � �
> 14 �HYDROGEN � � � �2.3944407 * �
> 15 �HYDROGEN � � � �2.3362689 * �
> 16 �HYDROGEN � � � �3.8580698 � �
> 17 �HYDROGEN � � � �2.3507276 * �
> 18 �HYDROGEN � � � �4.9898857 � �
> 19 �HYDROGEN � � � �5.1087774 � �
> 20 �HYDROGEN � � � �1.6809451 * �
> 21 �HYDROGEN � � � �0.0000000 � �

> �* ... LESS THAN �3.000
>
>
> � � ATOMIC BASIS SET
> � � ----------------
> THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
> THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

> SHELL TYPE PRIM � �EXPONENT � � � � �CONTRACTION COEFFICIENTS

> URANIUM �

> � 1 � S � �1 � 12098.082000 � 23.711996 ( �0.000102)
> � 1 � S � �2 � �1833.757300 � 43.540289 ( �0.000771)
> � 1 � S � �3 � � 351.686320 � 48.591169 ( �0.002969)

> � 2 � S � �4 � � 104.314260 � 23.263114 ( �1.000000)

> � 3 � S � �5 � � �60.905822 � �1.451047 ( �0.049868)
> � 3 � S � �6 � � �35.515086 � -4.763166 ( -0.245313)
> � 3 � S � �7 � � �20.891227 � �9.440288 ( �0.723847)

> � 4 � S � �8 � � �10.184647 � �4.063213 ( �1.000000)

> � 5 � S � �9 � � � 2.851851 � �1.564067 ( �1.000000)

> � 6 � S � 10 � � � 1.531616 � �0.981234 ( �1.000000)

> � 7 � S � 11 � � � 0.616203 � �0.495682 ( �1.000000)

> � 8 � S � 12 � � � 0.279494 � �0.273961 ( �1.000000)

> � 9 � S � 13 � � � 0.057253 � �0.083418 ( �1.000000)

> �10 � S � 14 � � � 0.023443 � �0.042699 ( �1.000000)

> �11 � P � 15 � �2906.845100 � 75.778014 ( �0.000088)
> �11 � P � 16 � � 694.400530 �105.270533 ( �0.000732)
> �11 � P � 17 � � 224.634790 �119.782390 ( �0.003414)
> �11 � P � 18 � � �80.520526 �108.006599 ( �0.011099)
> �11 � P � 19 � � �24.080211 � 54.266866 ( �0.025216)

> �12 � P � 20 � � �14.077580 � 38.868707 ( �1.000000)

> �13 � P � 21 � � � 8.265846 � 19.977872 ( �1.000000)

> �14 � P � 22 � � � 3.423607 � �6.638118 ( �1.000000)

> �15 � P � 23 � � � 1.708417 � �2.784085 ( �1.000000)

> �16 � P � 24 � � � 0.655046 � �0.840001 ( �1.000000)

> �17 � P � 25 � � � 0.283755 � �0.295202 ( �1.000000)

> �18 � P � 26 � � � 0.101814 � �0.081978 ( �1.000000)

> �19 � P � 27 � � � 0.030535 � �0.018194 ( �1.000000)

> �20 � D � 28 � � 449.019530 � �8.970947 ( �0.000050)
> �20 � D � 29 � � 156.356950 � �9.119375 ( �0.000322)
> �20 � D � 30 � � �60.242439 � �9.482460 ( �0.001777)
> �20 � D � 31 � � �17.772317 � 15.996810 ( �0.025385)
> �20 � D � 32 � � �10.454304 �-22.253649 ( -0.089378)
> �20 � D � 33 � � � 3.583433 � 17.005589 ( �0.444799)

> �21 � D � 34 � � � 1.763724 � �4.442864 ( �1.000000)

> �22 � D � 35 � � � 0.784030 � �1.075206 ( �1.000000)

> �23 � D � 36 � � � 0.276127 � �0.173121 ( �1.000000)

> �24 � D � 37 � � � 0.086980 � �0.022929 ( �1.000000)

> �25 � F � 38 � � 105.287930 � 26.221231 ( �0.000228)
> �25 � F � 39 � � �35.101181 � 22.416928 ( �0.002308)
> �25 � F � 40 � � �14.564138 � 12.417659 ( �0.009253)
> �25 � F � 41 � � � 4.651885 � 14.095824 ( �0.136949)
> �25 � F � 42 � � � 2.255973 � �6.864238 ( �0.339801)

> �26 � F � 43 � � � 1.010274 � �1.506408 ( �1.000000)

> �27 � F � 44 � � � 0.411680 � �0.199854 ( �1.000000)

> �28 � F � 45 � � � 0.144120 � �0.018840 ( �1.000000)

> �29 � G � 46 � � � 0.370000 � �0.072275 ( �1.000000)

> OXYGEN � �

> �30 � S � 47 � �2266.176779 � -1.261586 ( -0.005343)
> �30 � S � 48 � � 340.870102 � -2.274850 ( -0.039890)
> �30 � S � 49 � � �77.363135 � -3.347962 ( -0.178539)
> �30 � S � 50 � � �21.479645 � -3.329998 ( -0.464277)
> �30 � S � 51 � � � 6.658943 � -1.320383 ( -0.443097)

> �31 � S � 52 � � � 0.809760 � �0.608383 ( �1.000000)

> �32 � S � 53 � � � 0.255308 � �0.255981 ( �1.000000)

> �33 � P � 54 � � �17.721504 � �3.246011 ( �0.043395)
> �33 � P � 55 � � � 3.863551 � �2.573496 ( �0.230941)
> �33 � P � 56 � � � 1.048092 � �1.120837 ( �0.513753)

> �34 � P � 57 � � � 0.276415 � �0.285689 ( �1.000000)

> �35 � D � 58 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �36 � S � 59 � �2266.176779 � -1.261586 ( -0.005343)
> �36 � S � 60 � � 340.870102 � -2.274850 ( -0.039890)
> �36 � S � 61 � � �77.363135 � -3.347962 ( -0.178539)
> �36 � S � 62 � � �21.479645 � -3.329998 ( -0.464277)
> �36 � S � 63 � � � 6.658943 � -1.320383 ( -0.443097)

> �37 � S � 64 � � � 0.809760 � �0.608383 ( �1.000000)

> �38 � S � 65 � � � 0.255308 � �0.255981 ( �1.000000)

> �39 � P � 66 � � �17.721504 � �3.246011 ( �0.043395)
> �39 � P � 67 � � � 3.863551 � �2.573496 ( �0.230941)
> �39 � P � 68 � � � 1.048092 � �1.120837 ( �0.513753)

> �40 � P � 69 � � � 0.276415 � �0.285689 ( �1.000000)

> �41 � D � 70 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �42 � S � 71 � �2266.176779 � -1.261586 ( -0.005343)
> �42 � S � 72 � � 340.870102 � -2.274850 ( -0.039890)
> �42 � S � 73 � � �77.363135 � -3.347962 ( -0.178539)
> �42 � S � 74 � � �21.479645 � -3.329998 ( -0.464277)
> �42 � S � 75 � � � 6.658943 � -1.320383 ( -0.443097)

> �43 � S � 76 � � � 0.809760 � �0.608383 ( �1.000000)

> �44 � S � 77 � � � 0.255308 � �0.255981 ( �1.000000)

> �45 � P � 78 � � �17.721504 � �3.246011 ( �0.043395)
> �45 � P � 79 � � � 3.863551 � �2.573496 ( �0.230941)
> �45 � P � 80 � � � 1.048092 � �1.120837 ( �0.513753)

> �46 � P � 81 � � � 0.276415 � �0.285689 ( �1.000000)

> �47 � D � 82 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �48 � S � 83 � �2266.176779 � -1.261586 ( -0.005343)
> �48 � S � 84 � � 340.870102 � -2.274850 ( -0.039890)
> �48 � S � 85 � � �77.363135 � -3.347962 ( -0.178539)
> �48 � S � 86 � � �21.479645 � -3.329998 ( -0.464277)
> �48 � S � 87 � � � 6.658943 � -1.320383 ( -0.443097)

> �49 � S � 88 � � � 0.809760 � �0.608383 ( �1.000000)

> �50 � S � 89 � � � 0.255308 � �0.255981 ( �1.000000)

> �51 � P � 90 � � �17.721504 � �3.246011 ( �0.043395)
> �51 � P � 91 � � � 3.863551 � �2.573496 ( �0.230941)
> �51 � P � 92 � � � 1.048092 � �1.120837 ( �0.513753)

> �52 � P � 93 � � � 0.276415 � �0.285689 ( �1.000000)

> �53 � D � 94 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �54 � S � 95 � �2266.176779 � -1.261586 ( -0.005343)
> �54 � S � 96 � � 340.870102 � -2.274850 ( -0.039890)
> �54 � S � 97 � � �77.363135 � -3.347962 ( -0.178539)
> �54 � S � 98 � � �21.479645 � -3.329998 ( -0.464277)
> �54 � S � 99 � � � 6.658943 � -1.320383 ( -0.443097)

> �55 � S �100 � � � 0.809760 � �0.608383 ( �1.000000)

> �56 � S �101 � � � 0.255308 � �0.255981 ( �1.000000)

> �57 � P �102 � � �17.721504 � �3.246011 ( �0.043395)
> �57 � P �103 � � � 3.863551 � �2.573496 ( �0.230941)
> �57 � P �104 � � � 1.048092 � �1.120837 ( �0.513753)

> �58 � P �105 � � � 0.276415 � �0.285689 ( �1.000000)

> �59 � D �106 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �60 � S �107 � �2266.176779 � -1.261586 ( -0.005343)
> �60 � S �108 � � 340.870102 � -2.274850 ( -0.039890)
> �60 � S �109 � � �77.363135 � -3.347962 ( -0.178539)
> �60 � S �110 � � �21.479645 � -3.329998 ( -0.464277)
> �60 � S �111 � � � 6.658943 � -1.320383 ( -0.443097)

> �61 � S �112 � � � 0.809760 � �0.608383 ( �1.000000)

> �62 � S �113 � � � 0.255308 � �0.255981 ( �1.000000)

> �63 � P �114 � � �17.721504 � �3.246011 ( �0.043395)
> �63 � P �115 � � � 3.863551 � �2.573496 ( �0.230941)
> �63 � P �116 � � � 1.048092 � �1.120837 ( �0.513753)

> �64 � P �117 � � � 0.276415 � �0.285689 ( �1.000000)

> �65 � D �118 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �66 � S �119 � �2266.176779 � -1.261586 ( -0.005343)
> �66 � S �120 � � 340.870102 � -2.274850 ( -0.039890)
> �66 � S �121 � � �77.363135 � -3.347962 ( -0.178539)
> �66 � S �122 � � �21.479645 � -3.329998 ( -0.464277)
> �66 � S �123 � � � 6.658943 � -1.320383 ( -0.443097)

> �67 � S �124 � � � 0.809760 � �0.608383 ( �1.000000)

> �68 � S �125 � � � 0.255308 � �0.255981 ( �1.000000)

> �69 � P �126 � � �17.721504 � �3.246011 ( �0.043395)
> �69 � P �127 � � � 3.863551 � �2.573496 ( �0.230941)
> �69 � P �128 � � � 1.048092 � �1.120837 ( �0.513753)

> �70 � P �129 � � � 0.276415 � �0.285689 ( �1.000000)

> �71 � D �130 � � � 1.200000 � �2.264522 ( �1.000000)

> OXYGEN � �

> �72 � S �131 � �2266.176779 � -1.261586 ( -0.005343)
> �72 � S �132 � � 340.870102 � -2.274850 ( -0.039890)
> �72 � S �133 � � �77.363135 � -3.347962 ( -0.178539)
> �72 � S �134 � � �21.479645 � -3.329998 ( -0.464277)
> �72 � S �135 � � � 6.658943 � -1.320383 ( -0.443097)

> �73 � S �136 � � � 0.809760 � �0.608383 ( �1.000000)

> �74 � S �137 � � � 0.255308 � �0.255981 ( �1.000000)

> �75 � P �138 � � �17.721504 � �3.246011 ( �0.043395)
> �75 � P �139 � � � 3.863551 � �2.573496 ( �0.230941)
> �75 � P �140 � � � 1.048092 � �1.120837 ( �0.513753)

> �76 � P �141 � � � 0.276415 � �0.285689 ( �1.000000)

> �77 � D �142 � � � 1.200000 � �2.264522 ( �1.000000)

> HYDROGEN �

> �78 � S �143 � � �13.010701 � �0.163490 ( �0.019682)
> �78 � S �144 � � � 1.962257 � �0.277352 ( �0.137965)
> �78 � S �145 � � � 0.444538 � �0.315750 ( �0.478319)

> �79 � S �146 � � � 0.121950 � �0.147077 ( �1.000000)

> �80 � P �147 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �81 � S �148 � � �13.010701 � �0.163490 ( �0.019682)
> �81 � S �149 � � � 1.962257 � �0.277352 ( �0.137965)
> �81 � S �150 � � � 0.444538 � �0.315750 ( �0.478319)

> �82 � S �151 � � � 0.121950 � �0.147077 ( �1.000000)

> �83 � P �152 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �84 � S �153 � � �13.010701 � �0.163490 ( �0.019682)
> �84 � S �154 � � � 1.962257 � �0.277352 ( �0.137965)
> �84 � S �155 � � � 0.444538 � �0.315750 ( �0.478319)

> �85 � S �156 � � � 0.121950 � �0.147077 ( �1.000000)

> �86 � P �157 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �87 � S �158 � � �13.010701 � �0.163490 ( �0.019682)
> �87 � S �159 � � � 1.962257 � �0.277352 ( �0.137965)
> �87 � S �160 � � � 0.444538 � �0.315750 ( �0.478319)

> �88 � S �161 � � � 0.121950 � �0.147077 ( �1.000000)

> �89 � P �162 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �90 � S �163 � � �13.010701 � �0.163490 ( �0.019682)
> �90 � S �164 � � � 1.962257 � �0.277352 ( �0.137965)
> �90 � S �165 � � � 0.444538 � �0.315750 ( �0.478319)

> �91 � S �166 � � � 0.121950 � �0.147077 ( �1.000000)

> �92 � P �167 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �93 � S �168 � � �13.010701 � �0.163490 ( �0.019682)
> �93 � S �169 � � � 1.962257 � �0.277352 ( �0.137965)
> �93 � S �170 � � � 0.444538 � �0.315750 ( �0.478319)

> �94 � S �171 � � � 0.121950 � �0.147077 ( �1.000000)

> �95 � P �172 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �96 � S �173 � � �13.010701 � �0.163490 ( �0.019682)
> �96 � S �174 � � � 1.962257 � �0.277352 ( �0.137965)
> �96 � S �175 � � � 0.444538 � �0.315750 ( �0.478319)

> �97 � S �176 � � � 0.121950 � �0.147077 ( �1.000000)

> �98 � P �177 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> �99 � S �178 � � �13.010701 � �0.163490 ( �0.019682)
> �99 � S �179 � � � 1.962257 � �0.277352 ( �0.137965)
> �99 � S �180 � � � 0.444538 � �0.315750 ( �0.478319)

> 100 � S �181 � � � 0.121950 � �0.147077 ( �1.000000)

> 101 � P �182 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> 102 � S �183 � � �13.010701 � �0.163490 ( �0.019682)
> 102 � S �184 � � � 1.962257 � �0.277352 ( �0.137965)
> 102 � S �185 � � � 0.444538 � �0.315750 ( �0.478319)

> 103 � S �186 � � � 0.121950 � �0.147077 ( �1.000000)

> 104 � P �187 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> 105 � S �188 � � �13.010701 � �0.163490 ( �0.019682)
> 105 � S �189 � � � 1.962257 � �0.277352 ( �0.137965)
> 105 � S �190 � � � 0.444538 � �0.315750 ( �0.478319)

> 106 � S �191 � � � 0.121950 � �0.147077 ( �1.000000)

> 107 � P �192 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> 108 � S �193 � � �13.010701 � �0.163490 ( �0.019682)
> 108 � S �194 � � � 1.962257 � �0.277352 ( �0.137965)
> 108 � S �195 � � � 0.444538 � �0.315750 ( �0.478319)

> 109 � S �196 � � � 0.121950 � �0.147077 ( �1.000000)

> 110 � P �197 � � � 0.800000 � �1.078456 ( �1.000000)

> HYDROGEN �

> 111 � S �198 � � �13.010701 � �0.163490 ( �0.019682)
> 111 � S �199 � � � 1.962257 � �0.277352 ( �0.137965)
> 111 � S �200 � � � 0.444538 � �0.315750 ( �0.478319)

> 112 � S �201 � � � 0.121950 � �0.147077 ( �1.000000)

> 113 � P �202 � � � 0.800000 � �1.078456 ( �1.000000)

> TOTAL NUMBER OF SHELLS � � � � � � �= �113
> TOTAL NUMBER OF BASIS FUNCTIONS � � = �302
> NUMBER OF ELECTRONS � � � � � � � � = �168
> CHARGE OF MOLECULE � � � � � � � � �= � �0
> STATE MULTIPLICITY � � � � � � � � �= � �1
> NUMBER OF OCCUPIED ORBITALS (ALPHA) = � 84
> NUMBER OF OCCUPIED ORBITALS (BETA ) = � 84
> TOTAL NUMBER OF ATOMS � � � � � � � = � 21
> THE NUCLEAR REPULSION ENERGY IS � � 2200.1794113974

> � � $CONTRL OPTIONS
> � � ---------------
> � � SCFTYP=RHF � � � � �RUNTYP=ENERGY � � � EXETYP=RUN � �
> � � MPLEVL= � � � 0 � � LOCAL =NONE � � � � UNITS =ANGS � �
> � � MULT �= � � � 1 � � ICHARG= � � � 0 � � MAXIT = � � �30
> � � NPRINT= � � � 7 � � IREST = � � � 0 � � COORD =UNIQUE �
> � � ECP � =NONE � � � � NORMF = � � � 0 � � NORMP = � � � 0
> � � ITOL �= � � �20 � � ICUT �= � � � 9 � � NZVAR = � � � 0
> � � NOSYM = � � � 0 � � INTTYP=POPLE � � � �GEOM �=INPUT �
> � � PLTORB= � � � F � � MOLPLT= � � � F � � RPAC �= � � � F
> � � AIMPAC= � � � F � � FRIEND= � � � � � � CITYP =NONE � �
> � � DFTTYP=NONE � �

> � � $SYSTEM OPTIONS
> � � ---------------
> � � KDIAG = � � � 0 � � MEMORY=100000000 � � TIMLIM= 60000000.0 SEC.
> � � COREFL= � � � F � � PTIME = � � � �F � � XDR � = � � � F
> � � BALTYP=LOOP � �

> � � � � �----------------
> � � � � �PROPERTIES INPUT
> � � � � �----------------

> � � MOMENTS � � � � � �FIELD � � � � � POTENTIAL � � � � �DENSITY
> IEMOM = � � � 1 � IEFLD = � � � 0 � IEPOT = � � � 0 � IEDEN = � � � 0
> WHERE =COMASS � � WHERE =NUCLEI � � WHERE =NUCLEI � � WHERE =NUCLEI �
> OUTPUT=BOTH � � � OUTPUT=BOTH � � � OUTPUT=BOTH � � � OUTPUT=BOTH � �
> IEMINT= � � � 0 � IEFINT= � � � 0 � � � � � � � � � � IEDINT= � � � 0
> � � � � � � � � � � � � � � � � � � � � � � � � � � � MORB �= � � � 0

> � � � � �EXTRAPOLATION IN EFFECT
> � � � � �SOSCF IN EFFECT

> � � � � �----------------------
> � � � � �INTEGRAL INPUT OPTIONS
> � � � � �----------------------
> NOPK �= � � � 1 NORDER= � � � 0 SCHWRZ= � � � T

> ATTENTION! AO INTEGRALS WILL BE PACKED.
> THRESHOLD FOR PACKING PKTHR = �0.10000000D-01

> � � -------------------------------
> � � INTEGRAL TRANSFORMATION OPTIONS
> � � -------------------------------
> � � NWORD �= � � � 0 � � CUTTRF = 1.0E-09
> � � MPTRAN = � � � 0 � � DIRTRF = � � � T
> � � AOINTS =DUP � � � � �IREST �= � � � 0

> � � ------------------------------------------
> � � THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
> � � ------------------------------------------

> � � DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
> A � = 302

> ..... DONE SETTING UP THE RUN .....

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � � �TIME: � STEP = � � �0.14 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> WALL CLOCK TIME: � STEP = � � �0.15 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> CPU UTILIZATION: � STEP = � � 91.70%, �TOTAL = � � 112.08%

> � � � � �********************
> � � � � �1 ELECTRON INTEGRALS
> � � � � �********************
> ...... END OF ONE-ELECTRON INTEGRALS ......

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � � �TIME: � STEP = � � �0.06 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> WALL CLOCK TIME: � STEP = � � �0.05 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> CPU UTILIZATION: � STEP = � �114.33%, �TOTAL = � � 112.67%

> � � � � �-------------
> � � � � �GUESS OPTIONS
> � � � � �-------------
> � � � � �GUESS =HUCKEL � � � � � �NORB �= � � � 0 � � � � �NORDER= � � � 0
> � � � � �MIX � = � � � F � � � � �PRTMO = � � � F � � � � �SYMDEN= � � � F
> � � � � �TOLZ �= 0.0E+00 � � � � �TOLE �= 0.0E+00

> INITIAL GUESS ORBITALS GENERATED BY HUCKEL � ROUTINE.
> � �LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
> � � � � �FROM LOSING THAN WE DO FROM WINNING.
> CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
> � � � � �THE WORLD!

> � � � � �ILLEGAL GENERAL �BASIS FUNCTION REQUESTED.

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � � �TIME: � STEP = � � �0.00 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> WALL CLOCK TIME: � STEP = � � �0.00 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
> CPU UTILIZATION: � STEP = � � �0.00%, �TOTAL = � � 112.51%

> � � �353689 WORDS OF � �DYNAMIC MEMORY USED

> WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
> PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 12:21:48 LT �16-JAN-2013
>
>
>
>
>
>
>
>
>On Tue Jan 15 '13 7:06pm, Solntsev Pasha wrote
>----------------------------------------------
>>Dear Diver.

>>I do believe you have wrong format of your external basis file. Check VERY carefully once again. And you don't need extra space after C1 point group.

>>Pavel.
>>
>>
>>On Tue Jan 15 '13 0:50am, Diver wrote
>>-------------------------------------
>>>INITIAL GUESS ORBITALS GENERATED BY HUCKEL � ROUTINE.
>>> � �LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
>>> � � � � �FROM LOSING THAN WE DO FROM WINNING.
>>> CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
>>> � � � � �THE WORLD!

>>> � � � � �ILLEGAL GENERAL �BASIS FUNCTION REQUESTED.

>>> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
>>> CPU � � � �TIME: � STEP = � � �0.00 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
>>> WALL CLOCK TIME: � STEP = � � �0.00 , �TOTAL = � � � �0.2 SECONDS ( � �0.0 MIN)
>>> CPU UTILIZATION: � STEP = � � �0.00��TOTAL = � � 115.62SCP> � � �353689 WORDS OF � �DYNAMIC MEMORY USED

>>> WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY!
>>> PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

>>> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT �1:37:03 LT �15-JAN-2013
>>>


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