----- GAMESS execution script 'rungms' ----- This job is running on host X under operating system Linux at Wed Sep 10 22:23:44 EDT 2014 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda2 2836319616 1077113408 1615129408 41% /data GAMESS temporary binary files will be written to /scratch/ GAMESS supplementary output files will be written to /data/ Copying input file N-d-UHF.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/gamess/gamess.00.x N-d-UHF ****************************************************** * 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 EXECUTION OF GAMESS BEGUN Wed Sep 10 22:23:44 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>!N atom INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=ENERGY MAXIT=50 MULT=4 ISPHER=-1 INPUT CARD> COORD=UNIQUE $END INPUT CARD> $SYSTEM MEMDDI=200 PARALL=.TRUE. $END INPUT CARD> $BASIS BASNAM(1)=NBAS $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>N-doublet INPUT CARD>Dnh 2 INPUT CARD> INPUT CARD> N 7.0 0.00000 0.00000 0.00000 INPUT CARD> $END INPUT CARD> INPUT CARD> $NBAS ! GAMESS PVTZ INPUT CARD>S 6 INPUT CARD> 1 13520.0000000 0.0007600 INPUT CARD> 2 1999.0000000 0.0060760 INPUT CARD> 3 440.0000000 0.0328470 INPUT CARD> 4 120.9000000 0.1323960 INPUT CARD> 5 38.4700000 0.3932610 INPUT CARD> 6 13.4600000 0.5463390 INPUT CARD>S 2 INPUT CARD> 1 13.4600000 0.2520360 INPUT CARD> 2 4.9930000 0.7793850 INPUT CARD>S 1 INPUT CARD> 1 1.5690000 1.0000000 INPUT CARD>S 1 INPUT CARD> 1 0.5800000 1.0000000 INPUT CARD>S 1 INPUT CARD> 1 0.1923000 1.0000000 INPUT CARD>P 4 INPUT CARD> 1 35.9100000 0.0169160 INPUT CARD> 2 8.4800000 0.1022000 INPUT CARD> 3 2.7060000 0.3381340 INPUT CARD> 4 0.9921000 0.6692810 INPUT CARD>P 1 INPUT CARD> 1 0.3727000 1.0000000 INPUT CARD>P 1 INPUT CARD> 1 0.1346000 1.0000000 INPUT CARD>D 1 INPUT CARD> 1 0.9800000 1.0000000 INPUT CARD> INPUT CARD> $END INPUT CARD> INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS= IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM=NBAS USING BASNAM FOR ATOM CUSTOMIZED BASIS CONSTRUCTION ---------------- ATOM BASIS NAME ---------------- 1 NBAS NOW LOCATING ALL 1 BASIS SETS IN YOUR INPUT FILE... FOUND BASIS SET $NBAS S 6 1 13520.0000000 2 1999.0000000 3 440.0000000 4 120.9000000 5 38.4700000 6 13.4600000 S 2 1 13.4600000 2 4.9930000 S 1 1 1.5690000 S 1 1 0.5800000 S 1 1 0.1923000 P 4 1 35.9100000 2 8.4800000 3 2.7060000 4 0.9921000 P 1 1 0.3727000 P 1 1 0.1346000 D 1 1 0.9800000 $END 1 UNIQUE ATOM CUSTOMIZED BASIS SETS WERE FOUND. SEARCHING FOR $MCP $MCP GROUP NOT FOUND RUN TITLE --------- N-doublet THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 1 N 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 PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) N 1 S 1 13520.0000000 0.000760000458 1 S 2 1999.0000000 0.006076003659 1 S 3 440.0000000 0.032847019782 1 S 4 120.9000000 0.132396079735 1 S 5 38.4700000 0.393261236839 1 S 6 13.4600000 0.546339329029 2 S 7 13.4600000 0.252036044515 2 S 8 4.9930000 0.779385137657 3 S 9 1.5690000 1.000000000000 4 S 10 0.5800000 1.000000000000 5 S 11 0.1923000 1.000000000000 6 P 12 35.9100000 0.016915996090 6 P 13 8.4800000 0.102199976379 6 P 14 2.7060000 0.338133921850 6 P 15 0.9921000 0.669280845314 7 P 16 0.3727000 1.000000000000 8 P 17 0.1346000 1.000000000000 9 D 18 0.9800000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 9 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20 NUMBER OF ELECTRONS = 7 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 4 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 2 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 4 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 50 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 201000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 20 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 8 AU = 0 B3U = 3 B3G = 1 B1G = 1 B1U = 3 B2U = 3 B2G = 1 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 3931 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=AG 3=B3U 4=B2U 5=B1U 6=AG 7=AG 8=AG 9=AG 10=AG 11=AG 12=B3U 13=B3U 14=B3G 15=B1G SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 2 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=AG 3=B3U 4=B2U 5=B1U 6=AG 7=AG 8=AG 9=AG 10=AG 11=AG 12=B3U ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90441 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 220 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 496 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1057 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3606 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 80.00% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 50 NPUNCH= 2 MULT= 4 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 75 ALPHA AND 36 BETA ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 35097 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -54.3283159831 -54.3283159831 0.531865688 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 -54.4010806813 -0.0727646982 0.079002935 0.029030072 3 2 -54.4020570339 -0.0009763526 0.037277533 0.005057388 4 3 -54.4021272993 -0.0000702654 0.003386431 0.001536678 5 4 -54.4021309721 -0.0000036728 0.003456609 0.000292832 6 5 -54.4021313847 -0.0000004126 0.000569812 0.000043812 7 6 -54.4021313874 -0.0000000027 0.000086396 0.000009329 8 7 -54.4021313875 -0.0000000001 0.000004391 0.000000595 9 8 -54.4021313875 0.0000000000 0.000001398 0.000000128 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL UHF ENERGY IS -54.4021313875 AFTER 9 ITERATIONS -------------------- SPIN SZ = 1.500 S-SQUARED = 3.757 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 5 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 15 ( 8) HAS LZ(WEIGHT)=-2.00( 49.5%) 2.00( 49.5%) MO 16 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 8) HAS LZ(WEIGHT)= 0.00( 99.0%) MO 19 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6692 -1.1616 -0.5696 -0.5696 -0.5696 AG AG B3U B2U B1U 1 N 1 S 0.556770 -0.136352 0.000000 0.000000 0.000000 2 N 1 S 0.469568 -0.234550 0.000000 0.000000 0.000000 3 N 1 S 0.041585 0.013056 0.000000 0.000000 0.000000 4 N 1 S 0.028870 0.804423 0.000000 0.000000 0.000000 5 N 1 S -0.000963 0.373233 0.000000 0.000000 0.000000 6 N 1 X 0.000000 0.000000 0.539910 0.000000 0.000000 7 N 1 Y 0.000000 0.000000 0.000000 0.539910 0.000000 8 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.539910 9 N 1 X 0.000000 0.000000 0.427036 0.000000 0.000000 10 N 1 Y 0.000000 0.000000 0.000000 0.427036 0.000000 11 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.427036 12 N 1 X 0.000000 0.000000 0.209668 0.000000 0.000000 13 N 1 Y 0.000000 0.000000 0.000000 0.209668 0.000000 14 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.209668 15 N 1 XX -0.009120 -0.035790 0.000000 0.000000 0.000000 16 N 1 YY -0.009120 -0.035790 0.000000 0.000000 0.000000 17 N 1 ZZ -0.009120 -0.035790 0.000000 0.000000 0.000000 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.4096 0.4096 0.4096 0.4791 2.0306 B3U B2U B1U AG B3U 1 N 1 S 0.000000 0.000000 0.000000 -0.088714 0.000000 2 N 1 S 0.000000 0.000000 0.000000 -0.025171 0.000000 3 N 1 S 0.000000 0.000000 0.000000 -4.694631 0.000000 4 N 1 S 0.000000 0.000000 0.000000 11.198479 0.000000 5 N 1 S 0.000000 0.000000 0.000000 -2.688976 0.000000 6 N 1 X -0.250318 0.000000 0.000000 0.000000 -1.243459 7 N 1 Y 0.000000 -0.250318 0.000000 0.000000 0.000000 8 N 1 Z 0.000000 0.000000 -0.250318 0.000000 0.000000 9 N 1 X -0.735166 0.000000 0.000000 0.000000 1.755384 10 N 1 Y 0.000000 -0.735166 0.000000 0.000000 0.000000 11 N 1 Z 0.000000 0.000000 -0.735166 0.000000 0.000000 12 N 1 X 1.336232 0.000000 0.000000 0.000000 -0.807444 13 N 1 Y 0.000000 1.336232 0.000000 0.000000 0.000000 14 N 1 Z 0.000000 0.000000 1.336232 0.000000 0.000000 15 N 1 XX 0.000000 0.000000 0.000000 -2.365933 0.000000 16 N 1 YY 0.000000 0.000000 0.000000 -2.365933 0.000000 17 N 1 ZZ 0.000000 0.000000 0.000000 -2.365933 0.000000 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 2.0306 2.0306 2.1753 2.3006 2.3006 B2U B1U AG B1G AG 1 N 1 S 0.000000 0.000000 0.093423 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.534283 0.000000 0.000000 3 N 1 S 0.000000 0.000000 -13.198768 0.000000 0.000000 4 N 1 S 0.000000 0.000000 26.521083 0.000000 0.000000 5 N 1 S 0.000000 0.000000 -2.525854 0.000000 0.000000 6 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 1 Y -1.243459 0.000000 0.000000 0.000000 0.000000 8 N 1 Z 0.000000 -1.243459 0.000000 0.000000 0.000000 9 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 1 Y 1.755384 0.000000 0.000000 0.000000 0.000000 11 N 1 Z 0.000000 1.755384 0.000000 0.000000 0.000000 12 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 1 Y -0.807444 0.000000 0.000000 0.000000 0.000000 14 N 1 Z 0.000000 -0.807444 0.000000 0.000000 0.000000 15 N 1 XX 0.000000 0.000000 -6.653533 0.000000 -0.811766 16 N 1 YY 0.000000 0.000000 -6.653533 0.000000 0.911627 17 N 1 ZZ 0.000000 0.000000 -6.653533 0.000000 -0.099860 18 N 1 XY 0.000000 0.000000 0.000000 1.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 2.3006 2.3006 2.3006 5.8954 35.8390 B2G B3G AG AG AG 1 N 1 S 0.000000 0.000000 0.000000 -0.208727 1.812210 2 N 1 S 0.000000 0.000000 0.000000 -0.642134 -2.870023 3 N 1 S 0.000000 0.000000 0.000000 -7.927072 -0.931670 4 N 1 S 0.000000 0.000000 0.000000 20.412876 5.792486 5 N 1 S 0.000000 0.000000 0.000000 -1.253953 -0.256229 6 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 1 XX 0.000000 0.000000 -0.583982 -6.024229 -1.902018 16 N 1 YY 0.000000 0.000000 -0.411019 -6.024229 -1.902018 17 N 1 ZZ 0.000000 0.000000 0.995001 -6.024229 -1.902018 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 1.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 1.000000 0.000000 0.000000 0.000000 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 15 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 8) HAS LZ(WEIGHT)=-2.00( 49.7%) 2.00( 49.7%) MO 18 ( 8) HAS LZ(WEIGHT)= 0.00( 99.5%) MO 19 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) ----- BETA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5797 -0.7259 0.1263 0.1263 0.1263 AG AG B3U B1U B2U 1 N 1 S 0.559545 -0.124007 0.000000 0.000000 0.000000 2 N 1 S 0.472118 -0.216326 0.000000 0.000000 0.000000 3 N 1 S 0.036289 0.142052 0.000000 0.000000 0.000000 4 N 1 S 0.023113 0.394882 0.000000 0.000000 0.000000 5 N 1 S -0.001313 0.538390 0.000000 0.000000 0.000000 6 N 1 X 0.000000 0.000000 0.327457 0.000000 0.000000 7 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.327457 8 N 1 Z 0.000000 0.000000 0.000000 0.327457 0.000000 9 N 1 X 0.000000 0.000000 0.147618 0.000000 0.000000 10 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.147618 11 N 1 Z 0.000000 0.000000 0.000000 0.147618 0.000000 12 N 1 X 0.000000 0.000000 0.724801 0.000000 0.000000 13 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.724801 14 N 1 Z 0.000000 0.000000 0.000000 0.724801 0.000000 15 N 1 XX -0.007993 0.032677 0.000000 0.000000 0.000000 16 N 1 YY -0.007993 0.032677 0.000000 0.000000 0.000000 17 N 1 ZZ -0.007993 0.032677 0.000000 0.000000 0.000000 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.5513 0.5585 0.5585 0.5585 2.2010 AG B1U B3U B2U B1U 1 N 1 S -0.093939 0.000000 0.000000 0.000000 0.000000 2 N 1 S -0.019503 0.000000 0.000000 0.000000 0.000000 3 N 1 S -5.122932 0.000000 0.000000 0.000000 0.000000 4 N 1 S 12.098416 0.000000 0.000000 0.000000 0.000000 5 N 1 S -2.736136 0.000000 0.000000 0.000000 0.000000 6 N 1 X 0.000000 0.000000 -0.357059 0.000000 0.000000 7 N 1 Y 0.000000 0.000000 0.000000 -0.357059 0.000000 8 N 1 Z 0.000000 -0.357059 0.000000 0.000000 -1.290593 9 N 1 X 0.000000 0.000000 -0.981467 0.000000 0.000000 10 N 1 Y 0.000000 0.000000 0.000000 -0.981467 0.000000 11 N 1 Z 0.000000 -0.981467 0.000000 0.000000 1.679028 12 N 1 X 0.000000 0.000000 1.180942 0.000000 0.000000 13 N 1 Y 0.000000 0.000000 0.000000 1.180942 0.000000 14 N 1 Z 0.000000 1.180942 0.000000 0.000000 -0.749320 15 N 1 XX -2.576476 0.000000 0.000000 0.000000 0.000000 16 N 1 YY -2.576476 0.000000 0.000000 0.000000 0.000000 17 N 1 ZZ -2.576476 0.000000 0.000000 0.000000 0.000000 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 2.2010 2.2010 2.2583 2.5313 2.5313 B3U B2U AG B1G B2G 1 N 1 S 0.000000 0.000000 0.095278 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.528504 0.000000 0.000000 3 N 1 S 0.000000 0.000000 -13.141696 0.000000 0.000000 4 N 1 S 0.000000 0.000000 26.393959 0.000000 0.000000 5 N 1 S 0.000000 0.000000 -2.457150 0.000000 0.000000 6 N 1 X -1.290593 0.000000 0.000000 0.000000 0.000000 7 N 1 Y 0.000000 -1.290593 0.000000 0.000000 0.000000 8 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 1 X 1.679028 0.000000 0.000000 0.000000 0.000000 10 N 1 Y 0.000000 1.679028 0.000000 0.000000 0.000000 11 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 1 X -0.749320 0.000000 0.000000 0.000000 0.000000 13 N 1 Y 0.000000 -0.749320 0.000000 0.000000 0.000000 14 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 1 XX 0.000000 0.000000 -6.654198 0.000000 0.000000 16 N 1 YY 0.000000 0.000000 -6.654198 0.000000 0.000000 17 N 1 ZZ 0.000000 0.000000 -6.654198 0.000000 0.000000 18 N 1 XY 0.000000 0.000000 0.000000 1.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 1.000000 20 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 2.5313 2.5313 2.5313 5.9882 35.8851 B3G AG AG AG AG 1 N 1 S 0.000000 0.000000 0.000000 -0.208958 1.811856 2 N 1 S 0.000000 0.000000 0.000000 -0.650362 -2.870298 3 N 1 S 0.000000 0.000000 0.000000 -7.753995 -0.927823 4 N 1 S 0.000000 0.000000 0.000000 20.075749 5.784048 5 N 1 S 0.000000 0.000000 0.000000 -1.228230 -0.255828 6 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 1 XX 0.000000 0.899749 -0.436407 -5.937336 -1.899433 16 N 1 YY 0.000000 -0.827814 -0.561002 -5.937336 -1.899433 17 N 1 ZZ 0.000000 -0.071935 0.997409 -5.937336 -1.899433 18 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 1 YZ 1.000000 0.000000 0.000000 0.000000 0.000000 ...... END OF UHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -73.9589578230 TWO ELECTRON ENERGY = 19.5568264355 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -54.4021313875 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.5568264355 NUCLEUS-ELECTRON POTENTIAL ENERGY = -128.3671384408 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -108.8103120053 TOTAL KINETIC ENERGY = 54.4081806178 VIRIAL RATIO (V/T) = 1.9998888176 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 1.000000 1.000000 1.000000 1.000000 1.000000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 1.000000 1.000000 1 1.000000 1.000000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 N 3.000000 3.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.08442 1.05686 2 N 1 S 0.84754 0.80809 3 N 1 S 0.13638 0.32182 4 N 1 S 1.10699 0.46371 5 N 1 S 0.83614 0.64780 6 N 1 X 0.46699 0.44280 7 N 1 Y 0.46699 0.44280 8 N 1 Z 0.46699 0.44280 9 N 1 X 0.39290 0.39538 10 N 1 Y 0.39290 0.39538 11 N 1 Z 0.39290 0.39538 12 N 1 X 0.14011 0.16182 13 N 1 Y 0.14011 0.16182 14 N 1 Z 0.14011 0.16182 15 N 1 XX -0.00382 0.23391 16 N 1 YY -0.00382 0.23391 17 N 1 ZZ -0.00382 0.23391 18 N 1 XY 0.00000 0.00000 19 N 1 XZ 0.00000 0.00000 20 N 1 YZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 7.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.000000 0.000000 7.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 3.013 0.000 3.013 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 N 7.0 0.1058455 99.61476 99.50892 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Sep 10 22:23:44 2014 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.28 + 0.25 = 0.54 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node XXX were: -rw-r--r-- 1 lgr X 1253 Sep 10 22:23 /scratch//N-d-UHF.F05 -rw-r--r-- 1 lgr X 180016 Sep 10 22:23 /scratch//N-d-UHF.F08 -rw-r--r-- 1 lgr X 1930480 Sep 10 22:23 /scratch//N-d-UHF.F10 Wed Sep 10 22:23:47 EDT 2014 0.175u 0.098s 0:03.36 7.7% 0+0k 0+24io 0pf+0w