----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:31:59 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192328352 480670448 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam46.inp to your run's scratch directory... cp tests/standard/exam46.inp /mnt/disk2/nikita/scr/exam46.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam46 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam46 ****************************************************** * 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 Thu Jun 20 13:31:59 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM46. INPUT CARD>! singles/doubles excited state energies by coupled cluster EOM, INPUT CARD>! from an open shell ground state. INPUT CARD>! Molecule is NH2, with 43 AOs and 41 MOs in aug-cc-pVDZ basis. INPUT CARD>! INPUT CARD>! The ground state of NH2 is 2-B-1 arising from a configuration INPUT CARD>! with an unpaired electron in a p orbital perpendicular to the INPUT CARD>! molecule. We expect a valence state exciting from the in-plane INPUT CARD>! lone pair to this singly occupied orbital, of 2-A-1 symmetry. INPUT CARD>! In this basis, the next state beyond that lies above 6.5 eV. INPUT CARD>! INPUT CARD>! reference 2-B-1: FINAL ENERGY= -55.5702884296, in 11 iterations INPUT CARD>! reference 2-B-1: CCSD ENERGY= -55.7479225350, in 19 iterations INPUT CARD>! excited 1-A-1: EOM-CCSD E= -55.6678983648, in 8 iterations INPUT CARD>! so the excitation energy is 2.178 eV. As expected, the 1-A-1 INPUT CARD>! state is dominated by the single excition R1(4-->5)= 0.974 INPUT CARD>! INPUT CARD> $contrl scftyp=rohf mult=2 cctyp=eom-ccsd runtyp=energy ispher=1 $end INPUT CARD> $system mwords=3 $end INPUT CARD> $basis gbasis=accd $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $ccinp ccprp=.false. $end INPUT CARD> $eominp nstate(1)=1,0,0,0 iroot(1)=1,1 ccprpe=.false. INPUT CARD> minit=1 noact=3 nuact=5 $end INPUT CARD> $data INPUT CARD>NH2...aug-cc-pVDZ basis...excited state @ g.s. MP2 geometry INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>NITROGEN 7.0 0.0 0.0 -0.0370366120 INPUT CARD>HYDROGEN 1.0 0.0 -0.8055298238 -0.6814816939 INPUT CARD> $end 3000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- NH2...aug-cc-pVDZ basis...excited state @ g.s. MP2 geometry THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 0.0000000000 0.0000000000 -0.0699890482 HYDROGEN 1.0 0.0000000000 1.5222306419 -1.2878136671 HYDROGEN 1.0 0.0000000000 -1.5222306419 -1.2878136671 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 HYDR 3 HYDR 1 NITR 0.0000000 1.0315948 * 1.0315948 * 2 HYDR 1.0315948 * 0.0000000 1.6110596 * 3 HYDR 1.0315948 * 1.6110596 * 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) NITROGEN 1 S 1 9046.0000000 0.000699617413 1 S 2 1357.0000000 0.005386054630 1 S 3 309.3000000 0.027391021189 1 S 4 87.7300000 0.103150591982 1 S 5 28.5600000 0.278570663317 1 S 6 10.2100000 0.448294849454 1 S 7 3.8380000 0.278085928395 1 S 8 0.7466000 0.015431561233 2 S 9 9046.0000000 -0.000304990096 2 S 10 1357.0000000 -0.002408026379 2 S 11 309.3000000 -0.011944448725 2 S 12 87.7300000 -0.048925992909 2 S 13 28.5600000 -0.134472724725 2 S 14 10.2100000 -0.315112577700 2 S 15 3.8380000 -0.242857832550 2 S 16 0.7466000 1.094382206854 3 S 17 0.2248000 1.000000000000 4 P 18 13.5500000 0.058905676772 4 P 19 2.9170000 0.320461106714 4 P 20 0.7973000 0.753042061792 5 P 21 0.2185000 1.000000000000 6 D 22 0.8170000 1.000000000000 7 S 23 0.0612400 1.000000000000 8 P 24 0.0561100 1.000000000000 9 D 25 0.2300000 1.000000000000 HYDROGEN 15 S 26 13.0100000 0.033498726390 15 S 27 1.9620000 0.234800801174 15 S 28 0.4446000 0.813682957883 16 S 29 0.1220000 1.000000000000 17 P 30 0.7270000 1.000000000000 18 S 31 0.0297400 1.000000000000 19 P 32 0.1410000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 19 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 43 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 9 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 7.5100464531 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =EOM-CCSD VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 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= 3000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 3000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F 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 43 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 ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =C2V NSTATE= 1, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 1 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-04 OPTIONS FOR EOM-CCSD WITH ROHF REFERENCES: JREST = 0 MULT = -1 OPTIONS FOR PROPERTIES: CCPRP = F CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 1 MACT = 0 NOACT = 3 NUACT = 5 ACTIVE ORBITALS DEFAULTED TO HOMO/LUMO BOUNDARY ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 41 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 18 A2 = 4 B1 = 7 B2 = 12 ..... DONE SETTING UP THE RUN ..... 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 ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 14.29% ------------- 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 15925 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 43 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 41 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% ---------------------- 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 90586 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 = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1589 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =13227 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 4906 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 2657 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1372 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 113050 8 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 33.33% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 7.5100464531 MAXIT = 30 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 184 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 48350 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -55.3732895462 -55.3732895462 0.284766291 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 -55.5618819130 -0.1885923668 0.073984278 0.024680929 3 2 -55.5688475157 -0.0069656027 0.036348952 0.014667568 4 3 -55.5702205107 -0.0013729950 0.006413851 0.003236289 5 4 -55.5702824308 -0.0000619201 0.001793148 0.000530611 6 5 -55.5702881369 -0.0000057061 0.000446171 0.000145895 7 6 -55.5702884198 -0.0000002830 0.000098054 0.000044234 8 7 -55.5702884288 -0.0000000090 0.000028395 0.000008383 9 8 -55.5702884295 -0.0000000007 0.000004803 0.000001298 10 9 -55.5702884296 0.0000000000 0.000000501 0.000000181 11 10 -55.5702884296 0.0000000000 0.000000166 0.000000074 ROHF HAS CONVERGED, NOW COMPUTING EXACT ALPHA,BETA FOCK MATRICES FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- 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 ROHF ENERGY IS -55.5702884296 AFTER 11 ITERATIONS -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5684 -0.9982 -0.6058 -0.4445 -0.1735 A1 A1 B2 A1 B1 1 N 1 S 1.001857 -0.005407 0.000000 0.003203 0.000000 2 N 1 S 0.002043 0.414789 0.000000 0.207063 0.000000 3 N 1 S -0.011261 0.326158 0.000000 0.371915 0.000000 4 N 1 X 0.000000 0.000000 0.000000 0.000000 0.634216 5 N 1 Y 0.000000 0.000000 0.461645 0.000000 0.000000 6 N 1 Z -0.002395 -0.125238 0.000000 0.507032 0.000000 7 N 1 X 0.000000 0.000000 0.000000 0.000000 0.462467 8 N 1 Y 0.000000 0.000000 0.195709 0.000000 0.000000 9 N 1 Z 0.002105 -0.013581 0.000000 0.329504 0.000000 10 N 1 XX -0.000568 -0.007949 0.000000 0.013864 0.000000 11 N 1 YY 0.000363 0.002909 0.000000 0.004766 0.000000 12 N 1 ZZ 0.000206 0.005040 0.000000 -0.018630 0.000000 13 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 N 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.019479 15 N 1 YZ 0.000000 0.000000 -0.035307 0.000000 0.000000 16 N 1 S -0.004179 0.003808 0.000000 0.103733 0.000000 17 N 1 X 0.000000 0.000000 0.000000 0.000000 0.058327 18 N 1 Y 0.000000 0.000000 0.000976 0.000000 0.000000 19 N 1 Z 0.000733 -0.004632 0.000000 0.044531 0.000000 20 N 1 XX 0.000353 0.012260 0.000000 0.005970 0.000000 21 N 1 YY -0.000437 -0.008904 0.000000 0.012451 0.000000 22 N 1 ZZ 0.000084 -0.003356 0.000000 -0.018422 0.000000 23 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 N 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.027851 25 N 1 YZ 0.000000 0.000000 0.017029 0.000000 0.000000 26 H 2 S -0.000135 0.233837 0.333312 -0.174814 0.000000 27 H 2 S 0.004677 0.018996 0.141054 -0.087963 0.000000 28 H 2 X 0.000000 0.000000 0.000000 0.000000 0.018926 29 H 2 Y 0.000633 -0.033005 -0.014533 0.017956 0.000000 30 H 2 Z -0.000475 0.018968 0.024576 0.004946 0.000000 31 H 2 S 0.000507 0.001892 0.010004 -0.010160 0.000000 32 H 2 X 0.000000 0.000000 0.000000 0.000000 0.003062 33 H 2 Y -0.001421 -0.001938 -0.011816 0.005662 0.000000 34 H 2 Z 0.001285 -0.004984 0.005146 0.009137 0.000000 35 H 3 S -0.000135 0.233837 -0.333312 -0.174814 0.000000 36 H 3 S 0.004677 0.018996 -0.141054 -0.087963 0.000000 37 H 3 X 0.000000 0.000000 0.000000 0.000000 0.018926 38 H 3 Y -0.000633 0.033005 -0.014533 -0.017956 0.000000 39 H 3 Z -0.000475 0.018968 -0.024576 0.004946 0.000000 40 H 3 S 0.000507 0.001892 -0.010004 -0.010160 0.000000 41 H 3 X 0.000000 0.000000 0.000000 0.000000 0.003062 42 H 3 Y 0.001421 0.001938 -0.011816 -0.005662 0.000000 43 H 3 Z 0.001285 -0.004984 -0.005146 0.009137 0.000000 6 7 8 9 10 0.0338 0.0579 0.1436 0.1533 0.1938 A1 B2 B1 A1 A1 1 N 1 S -0.005351 0.000000 0.000000 -0.029100 -0.040854 2 N 1 S 0.059278 0.000000 0.000000 -0.052475 -0.231999 3 N 1 S 0.355895 0.000000 0.000000 0.472271 0.360262 4 N 1 X 0.000000 0.000000 -0.200245 0.000000 0.000000 5 N 1 Y 0.000000 -0.071299 0.000000 0.000000 0.000000 6 N 1 Z -0.056702 0.000000 0.000000 0.170427 0.062852 7 N 1 X 0.000000 0.000000 -0.207978 0.000000 0.000000 8 N 1 Y 0.000000 -0.189909 0.000000 0.000000 0.000000 9 N 1 Z -0.171261 0.000000 0.000000 -0.019949 -0.342457 10 N 1 XX 0.002994 0.000000 0.000000 0.013641 -0.016842 11 N 1 YY -0.003941 0.000000 0.000000 0.005393 0.000515 12 N 1 ZZ 0.000947 0.000000 0.000000 -0.019034 0.016327 13 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 N 1 XZ 0.000000 0.000000 0.022071 0.000000 0.000000 15 N 1 YZ 0.000000 0.001187 0.000000 0.000000 0.000000 16 N 1 S 1.781776 0.000000 0.000000 2.951533 4.377449 17 N 1 X 0.000000 0.000000 1.308671 0.000000 0.000000 18 N 1 Y 0.000000 -0.960300 0.000000 0.000000 0.000000 19 N 1 Z -0.284826 0.000000 0.000000 -1.854118 -0.181045 20 N 1 XX -0.023703 0.000000 0.000000 -0.087284 -0.047000 21 N 1 YY 0.022858 0.000000 0.000000 -0.003814 0.114153 22 N 1 ZZ 0.000845 0.000000 0.000000 0.091099 -0.067153 23 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 N 1 XZ 0.000000 0.000000 -0.092977 0.000000 0.000000 25 N 1 YZ 0.000000 0.036341 0.000000 0.000000 0.000000 26 H 2 S -0.012423 -0.004703 0.000000 -0.032058 0.016484 27 H 2 S -0.468447 0.488833 0.000000 -1.234233 -1.143103 28 H 2 X 0.000000 0.000000 0.007560 0.000000 0.000000 29 H 2 Y -0.004044 0.002361 0.000000 0.025906 0.024672 30 H 2 Z 0.002396 -0.005226 0.000000 -0.015715 -0.016980 31 H 2 S -1.037090 3.190975 0.000000 -0.697516 -1.098240 32 H 2 X 0.000000 0.000000 -0.205582 0.000000 0.000000 33 H 2 Y 0.086276 -0.116332 0.000000 0.191004 0.381126 34 H 2 Z -0.080618 0.125545 0.000000 -0.001418 -0.464544 35 H 3 S -0.012423 0.004703 0.000000 -0.032058 0.016484 36 H 3 S -0.468447 -0.488833 0.000000 -1.234233 -1.143103 37 H 3 X 0.000000 0.000000 0.007560 0.000000 0.000000 38 H 3 Y 0.004044 0.002361 0.000000 -0.025906 -0.024672 39 H 3 Z 0.002396 0.005226 0.000000 -0.015715 -0.016980 40 H 3 S -1.037090 -3.190975 0.000000 -0.697516 -1.098240 41 H 3 X 0.000000 0.000000 -0.205582 0.000000 0.000000 42 H 3 Y -0.086276 -0.116332 0.000000 -0.191004 -0.381126 43 H 3 Z 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0.000000 15 N 1 YZ 1.540801 16 N 1 S 0.000000 17 N 1 X 0.000000 18 N 1 Y -0.477650 19 N 1 Z 0.000000 20 N 1 XX 0.000000 21 N 1 YY 0.000000 22 N 1 ZZ 0.000000 23 N 1 XY 0.000000 24 N 1 XZ 0.000000 25 N 1 YZ 0.375570 26 H 2 S 1.667596 27 H 2 S 3.064918 28 H 2 X 0.000000 29 H 2 Y -0.741898 30 H 2 Z 0.657643 31 H 2 S 0.139976 32 H 2 X 0.000000 33 H 2 Y -0.844277 34 H 2 Z 0.709838 35 H 3 S -1.667596 36 H 3 S -3.064918 37 H 3 X 0.000000 38 H 3 Y -0.741898 39 H 3 Z -0.657643 40 H 3 S -0.139976 41 H 3 X 0.000000 42 H 3 Y -0.844277 43 H 3 Z -0.709838 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.86% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -90.0295726679 TWO ELECTRON ENERGY = 26.9492377852 NUCLEAR REPULSION ENERGY = 7.5100464531 ------------------ TOTAL ENERGY = -55.5702884296 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.9492377852 NUCLEUS-ELECTRON POTENTIAL ENERGY = -145.4690142953 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 7.5100464531 ------------------ TOTAL POTENTIAL ENERGY = -111.0097300570 TOTAL KINETIC ENERGY = 55.4394416274 VIRIAL RATIO (V/T) = 2.0023601753 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -36.1310970975 BARE H ENERGY= -90.0295726679 ELECTRONIC ENERGY = -63.0803348827 KINETIC ENERGY= 55.4394416274 N-N REPULSION= 7.5100464531 TOTAL ENERGY= -55.5702884296 SIGMA PART(1+2)= -60.0503862598 (K,V1,2)= 53.7350964746 -138.2087866921 24.4233039578 PI PART(1+2)= -3.0299486229 (K,V1,2)= 1.7043451528 -7.2602276032 2.5259338274 SIGMA SKELETON, ERROR= -52.5403398067 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 NITROGEN 1.83 2.24 0.01 0.00 0.00 0.00 0.00 4.07 2 HYDROGEN 0.43 0.03 0.00 0.00 0.00 0.00 0.00 0.46 3 HYDROGEN 0.43 0.03 0.00 0.00 0.00 0.00 0.00 0.46 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 NITROGEN 1.83 1.25 0.00 0.00 0.00 0.00 0.00 3.09 2 HYDROGEN 0.43 0.02 0.00 0.00 0.00 0.00 0.00 0.45 3 HYDROGEN 0.43 0.02 0.00 0.00 0.00 0.00 0.00 0.45 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 NITROGEN 0.984348 0.864285 2 HYDROGEN 0.007826 0.067858 3 HYDROGEN 0.007826 0.067858 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 2.00367 1.86396 2 N 1 S 0.82144 0.58772 3 N 1 S 0.79897 0.34101 4 N 1 X 0.56630 0.53255 5 N 1 Y 0.72100 0.64120 6 N 1 Z 0.85993 0.79076 7 N 1 X 0.39074 0.30324 8 N 1 Y 0.33523 0.47853 9 N 1 Z 0.55171 0.56589 10 N 1 XX 0.00212 0.13762 11 N 1 YY 0.00168 0.16307 12 N 1 ZZ 0.00000 0.14843 13 N 1 XY 0.00085 0.00000 14 N 1 XZ 0.01544 0.00042 15 N 1 YZ 0.00000 0.02183 16 N 1 S 0.03824 0.06543 17 N 1 X 0.02503 0.02803 18 N 1 Y 0.00086 0.04962 19 N 1 Z 0.04123 0.07151 20 N 1 XX 0.00222 0.02540 21 N 1 YY -0.00296 0.04699 22 N 1 ZZ 0.00000 0.03719 23 N 1 XY 0.00143 0.00000 24 N 1 XZ -0.00956 0.00004 25 N 1 YZ 0.00000 0.03790 26 H 2 S 0.73534 0.51692 27 H 2 S 0.12437 0.14353 28 H 2 X 0.00622 0.02059 29 H 2 Y 0.02637 0.04313 30 H 2 Z 0.01897 0.04135 31 H 2 S 0.00202 0.01606 32 H 2 X 0.00161 0.04727 33 H 2 Y -0.00615 0.08997 34 H 2 Z 0.00849 0.11200 35 H 3 S 0.73534 0.51692 36 H 3 S 0.12437 0.14353 37 H 3 X 0.00622 0.02059 38 H 3 Y 0.02637 0.04313 39 H 3 Z 0.01897 0.04135 40 H 3 S 0.00202 0.01606 41 H 3 X 0.00161 0.04727 42 H 3 Y -0.00615 0.08997 43 H 3 Z 0.00849 0.11200 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 6.5279300 2 0.3188138 0.6526276 3 0.3188138 -0.0542201 0.6526276 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 NITROGEN 7.165558 -0.165558 6.938342 0.061658 2 HYDROGEN 0.917221 0.082779 1.030829 -0.030829 3 HYDROGEN 0.917221 0.082779 1.030829 -0.030829 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 NITROGEN 3.66 3.49 0.01 0.00 0.00 0.00 0.00 7.17 2 HYDROGEN 0.86 0.06 0.00 0.00 0.00 0.00 0.00 0.92 3 HYDROGEN 0.86 0.06 0.00 0.00 0.00 0.00 0.00 0.92 ------------------------------- 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 1 2 1.032 0.987 1 3 1.032 0.987 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 NITROGEN 2.942 1.973 0.969 2 HYDROGEN 0.979 0.979 0.000 3 HYDROGEN 0.979 0.979 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 NITROGEN 7.0 0.0000000 98.20381 98.20381 2 HYDROGEN 1.0 0.0000000 0.18662 0.18662 3 HYDROGEN 1.0 0.0000000 0.18662 0.18662 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.223229 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.897820 1.897820 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 13.45% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =EOM-CCSD TOTAL NUMBER OF MOS = 41 NUMBER OF OCCUPIED MOS = 5 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = -1 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 41 TOTAL NUMBER OF MOLECULAR ORBITALS = 41 TOTAL NUMBER OF ATOMIC ORBITALS = 43 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -46.7848939453 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 3000000 # OF WORDS NEEDED = 1696453 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 88999 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 19.58% -------------------------------------------------------------------- OPEN-SHELL COUPLED-CLUSTER PROGRAM: M. WLOCH, J.R. GOUR, P. PIECUCH -------------------------------------------------------------------- *************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING OPEN-SHELL CCSD AND/OR CR-CCL COUPLED-CLUSTER OPTIONS: P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105/1-10 (2005). M. WLOCH, J.R. GOUR, AND P. PIECUCH, J. PHYS. CHEM. A, 111, 11359-11382 (2007). THE FOLLOWING PAPERS SHOULD BE CITED IF USING THE EA-EOMCC OR IP-EOMCC OPTIONS: J. R. GOUR, P. PIECUCH, AND M. WLOCH, J. CHEM. PHYS. 123, 134113/1-14 (2005). J. R. GOUR AND P. PIECUCH, J. CHEM. PHYS. 125, 234107/1-17 (2006). *************************************************************** ROHF REFERENCE STATE WILL BE USED, MULTIPLICITY= 2 ------------------------------ OPEN SHELL CC INPUT PARAMETERS ------------------------------ CC SPIN MULTIPLICITY (MULT IN $CCINP) = 2 IMPLYING NO. OF OCCUP. ALPHA = 4, PLUS 1 FROZEN CORES NO. OF OCCUP. BETA = 3, PLUS 1 FROZEN CORES NO. OF VIRT. ALPHA = 36 NO. OF VIRT. BETA = 37 MAX.NO. OF CCSD AND LAMBDA ITERS (MAXCC) = 30 CCSD AND LAMBDA CONVERGENCE (FROM ICONV) = 1.000E-07 CCSD EQUATION RESTART OPTION (KREST) = 0 CCSD DIIS MICROITERATIONS (KMICRO) = 6 LAMDA EQUATION RESTART OPTION (LREST) = 0 LAMBDA DIIS MICROITERATIONS (LMICRO) = 5 MM(2,3) CODE SELECTION (IOPMET) = 0 MEMORY NEEDED BY FOCK PREPARATION : 12627 WORDS MEMORY NEEDED BY INT. PASS 1 : 152522 WORDS MEMORY NEEDED BY INT. PASS 2 : 709575 WORDS MEMORY NEEDED BY INT. PASS 3,..., 15: 512439 WORDS PASS= 1, WILL PROCESS [OO|OO], [VO|OO], [VV|OO], AND [VO|VO] INTEGRALS. WROTE 256 WORDS OF INTS TO FILE 74 WROTE 81 WORDS OF INTS TO FILE 75 WROTE 144 WORDS OF INTS TO FILE 76 WROTE 2304 WORDS OF INTS TO FILE 77 WROTE 999 WORDS OF INTS TO FILE 78 WROTE 1296 WORDS OF INTS TO FILE 79 WROTE 1776 WORDS OF INTS TO FILE 80 WROTE 20736 WORDS OF (VA OA VA OA) INTS TO FILE 81 WROTE 12321 WORDS OF (VB OB VB OB) INTS TO FILE 82 WROTE 15984 WORDS OF (VA OB VA OB) INTS TO FILE 83 WROTE 20736 WORDS OF INTS TO FILE 84 WROTE 12321 WORDS OF INTS TO FILE 85 WROTE 11664 WORDS OF INTS TO FILE 86 WROTE 21904 WORDS OF INTS TO FILE 87 PASS= 2, WILL PROCESS [VV|VO] INTEGRALS. WROTE 186624 WORDS OF INTS TO FILE 88 WROTE 151959 WORDS OF INTS TO FILE 89 WROTE 197136 WORDS OF INTS TO FILE 90 WROTE 143856 WORDS OF INTS TO FILE 91 PASSES 3 TO 15 WILL PROCESS [VV|VV] INTEGRALS. PASS= 3, DOING MN-MX ALPHA VIRTUAL= 5- 8, MN-MX BETA VIRTUAL= 4- 6 PASS= 4, DOING MN-MX ALPHA VIRTUAL= 9- 12, MN-MX BETA VIRTUAL= 7- 9 PASS= 5, DOING MN-MX ALPHA VIRTUAL= 13- 16, MN-MX BETA VIRTUAL= 10- 12 PASS= 6, DOING MN-MX ALPHA VIRTUAL= 17- 20, MN-MX BETA VIRTUAL= 13- 15 PASS= 7, DOING MN-MX ALPHA VIRTUAL= 21- 24, MN-MX BETA VIRTUAL= 16- 18 PASS= 8, DOING MN-MX ALPHA VIRTUAL= 25- 28, MN-MX BETA VIRTUAL= 19- 21 PASS= 9, DOING MN-MX ALPHA VIRTUAL= 29- 32, MN-MX BETA VIRTUAL= 22- 24 PASS= 10, DOING MN-MX ALPHA VIRTUAL= 33- 36, MN-MX BETA VIRTUAL= 25- 27 PASS= 11, DOING MN-MX ALPHA VIRTUAL= 37- 40, MN-MX BETA VIRTUAL= 28- 30 PASS= 12, DOING MN-MX ALPHA VIRTUAL= 0- 0, MN-MX BETA VIRTUAL= 31- 33 PASS= 13, DOING MN-MX ALPHA VIRTUAL= 5- 8, MN-MX BETA VIRTUAL= 34- 36 PASS= 14, DOING MN-MX ALPHA VIRTUAL= 9- 12, MN-MX BETA VIRTUAL= 37- 39 PASS= 15, DOING MN-MX ALPHA VIRTUAL= 13- 16, MN-MX BETA VIRTUAL= 40- 40 WROTE 1679616 WORDS OF INTS TO FILE 92 WROTE 1874161 WORDS OF INTS TO FILE 92 WROTE 1774224 WORDS OF INTS TO FILE 92 ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.29 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 7.19% ----------------------- OPEN-SHELL CCSD PROGRAM ----------------------- MEMORY NEEDED BY CCSD : 861674 WORDS BEGINNING OPEN SHELL CCSD ITERATIONS ITERATION: 1 CCSD CORR E= -0.1724796981 CONV: 0.042093721 ITERATION: 2 CCSD CORR E= -0.1759810406 CONV: 0.014127987 ITERATION: 3 CCSD CORR E= -0.1769182292 CONV: 0.006949893 ITERATION: 4 CCSD CORR E= -0.1773135733 CONV: 0.003545395 ITERATION: 5 CCSD CORR E= -0.1774724495 CONV: 0.002051246 ITERATION: 6 CCSD CORR E= -0.1775495838 CONV: 0.001228256 DOING DIIS EXTRAPOLATION (DIM.OF THE SPACE= 6) ITERATION: 7 CCSD CORR E= -0.1776341499 CONV: 0.000231132 ITERATION: 8 CCSD CORR E= -0.1776338209 CONV: 0.000111818 ITERATION: 9 CCSD CORR E= -0.1776339173 CONV: 0.000065554 ITERATION: 10 CCSD CORR E= -0.1776339303 CONV: 0.000041501 ITERATION: 11 CCSD CORR E= -0.1776339178 CONV: 0.000027192 ITERATION: 12 CCSD CORR E= -0.1776339296 CONV: 0.000018239 DOING DIIS EXTRAPOLATION (DIM.OF THE SPACE= 6) ITERATION: 13 CCSD CORR E= -0.1776339458 CONV: 0.000002555 ITERATION: 14 CCSD CORR E= -0.1776340546 CONV: 0.000001188 ITERATION: 15 CCSD CORR E= -0.1776340842 CONV: 0.000000663 ITERATION: 16 CCSD CORR E= -0.1776340962 CONV: 0.000000395 ITERATION: 17 CCSD CORR E= -0.1776341011 CONV: 0.000000244 ITERATION: 18 CCSD CORR E= -0.1776341034 CONV: 0.000000155 DOING DIIS EXTRAPOLATION (DIM.OF THE SPACE= 6) ITERATION: 19 CCSD CORR E= -0.1776341054 CONV: 0.000000027 THE CCSD ITERATIONS HAVE CONVERGED CCSD CORRELATION ENERGY: -0.1776341054 THE LARGEST T1 AND T2 AMPLITUDES ARE T2= -0.0296903747 FOR IA,JB -> AA, BB = 3 3 12 12 T2= -0.0250549312 FOR IA,JB -> AA, BB = 3 3 20 20 T2= -0.0269430575 FOR IA,JB -> AA, BB = 4 4 28 28 T2= -0.0304285320 FOR IA,JB -> AA, BB = 5 2 21 5 SUMMARY OF CCSD RESULTS REFERENCE ENERGY: -55.5702884296 CCSD ENERGY: -55.7479225350 CORR. E= -0.1776341054 ....... DONE WITH CCSD AMPLITUDE ITERATIONS ....... STEP CPU TIME = 3.69 TOTAL CPU TIME = 4.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 32.74% ------------------------------------- OPEN-SHELL EQUATION-OF-MOTION PROGRAM ------------------------------------- MEMORY NEEDED BY ONEHBAR : 549482 WORDS MEMORY NEEDED BY TWOHBAR : 1022233 WORDS ....... DONE WITH MATRIX ELEMENTS OF HBAR ....... STEP CPU TIME = 0.66 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 13.7 SECONDS, CPU UTILIZATION IS 35.96% ------------------------------------ EOMCC EOMCCSd INITIAL START PROGRAM ------------------------------------ MEMORY NEEDED BY OPEOMINIT: 2303864 WORDS THE EOMCC POINT GROUP IS C2V GROUND STATE SYMETRY IS B1 SIZE OF EOMCCSd PROBLEM: 99 WARNING: SOME INITIAL VECTORS COULD NOT BE ASSIGNED A MULTIPLICITY. TO BE SURE ALL ROOTS OF MULTIPLICITY = * ARE ACCOUNTED FOR, YOU MAY WANT TO RERUN THE CURRENT CALCULATION WITH MULT=-1 1 INITIAL VECTORS OF A1 SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF A1 SYMMETRY: E= 0.1523641169 ..... DONE WITH EOMCC INITIAL START CALCULATION..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 15.1 SECONDS, CPU UTILIZATION IS 32.91% -------------------------- OPEN-SHELL EOMCCSD PROGRAM -------------------------- MEMORY NEEDED BY OPSOLSR: 715212 WORDS BEGINNING OPEN-SHELL EOMCCSD ITERATIONS FOR ROOT NO. 1 ITERATION: 1 EOMCCSD ENERGY= 0.1524123649 CONV: 0.167621531 ITERATION: 2 EOMCCSD ENERGY= 0.0832596754 CONV: 0.027329503 ITERATION: 3 EOMCCSD ENERGY= 0.0801780950 CONV: 0.007232560 ITERATION: 4 EOMCCSD ENERGY= 0.0799817703 CONV: 0.002507129 ITERATION: 5 EOMCCSD ENERGY= 0.0800160072 CONV: 0.000889555 ITERATION: 6 EOMCCSD ENERGY= 0.0800229718 CONV: 0.000311837 ITERATION: 7 EOMCCSD ENERGY= 0.0800227084 CONV: 0.000103564 ITERATION: 8 EOMCCSD ENERGY= 0.0800241702 CONV: 0.000034625 THE EOMCCSD ITERATIONS FOR ROOT NO. 1 HAVE CONVERGED EOMCCSD VERTICAL EXCITATION ENERGY: 0.0800241702 THE LARGEST R1 AND R2 AMPLITUDES ARE R1= -0.9742724589 FOR IB --> AB = 4 5 R1= 0.0896610822 FOR IB --> AB = 4 8 SUMMARY OF OPEN-SHELL EOMCCSD RESULTS FOR ROOT NO. 1 THE SYMMETRY OF THE STATE IS A1 EOMCCSD ENERGY= -55.6678983648 VERTICAL EXCITATION ENERGY= 0.0800241702 FOR THIS ROOT R0= 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.023 ---- SUMMARY OF OPEN-SHELL EOM-CCSD CALCULATIONS ---- EXCITATION EXCITATION TOTAL SYMMETRY ENERGY (H) ENERGY (EV) ENERGY (H) ITERATIONS A1 0.08002417 2.178 -55.66789836 CONVERGED ..... DONE WITH OPEN-SHELL EOMCCSD AMPLITUDE ITERATIONS..... STEP CPU TIME = 1.05 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 37.03% 2303944 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:32:15 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.12 + 2.01 = 6.14 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 29465 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.dat -rw-r--r-- 1 nikita 1304 Jun 20 13:31 /mnt/disk2/nikita/scr/exam46.F05 -rw-r--r-- 1 nikita 1440128 Jun 20 13:31 /mnt/disk2/nikita/scr/exam46.F08 -rw-r--r-- 1 nikita 1086664 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F09 -rw-r--r-- 1 nikita 1865040 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F10 -rw-r--r-- 1 nikita 2628480 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F70 -rw-r--r-- 1 nikita 6133120 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F71 -rw-r--r-- 1 nikita 109520 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F72 -rw-r--r-- 1 nikita 0 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F73 -rw-r--r-- 1 nikita 2048 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F74 -rw-r--r-- 1 nikita 648 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F75 -rw-r--r-- 1 nikita 1152 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F76 -rw-r--r-- 1 nikita 18432 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F77 -rw-r--r-- 1 nikita 7992 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F78 -rw-r--r-- 1 nikita 10368 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F79 -rw-r--r-- 1 nikita 14208 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F80 -rw-r--r-- 1 nikita 165888 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F81 -rw-r--r-- 1 nikita 98568 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F82 -rw-r--r-- 1 nikita 127872 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F83 -rw-r--r-- 1 nikita 165888 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F84 -rw-r--r-- 1 nikita 98568 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F85 -rw-r--r-- 1 nikita 93312 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F86 -rw-r--r-- 1 nikita 175232 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F87 -rw-r--r-- 1 nikita 1492992 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F88 -rw-r--r-- 1 nikita 1215672 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F89 -rw-r--r-- 1 nikita 1577088 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F90 -rw-r--r-- 1 nikita 1150848 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F91 -rw-r--r-- 1 nikita 44574640 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F92 -rw-r--r-- 1 nikita 2978944 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F93 -rw-r--r-- 1 nikita 22692544 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F94 -rw-r--r-- 1 nikita 44574640 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F95 -rw-r--r-- 1 nikita 14018560 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F96 -rw-r--r-- 1 nikita 528064 Jun 20 13:32 /mnt/disk2/nikita/scr/exam46.F97 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:32:18 EDT 2013 0.260u 0.184s 0:19.66 2.2% 0+0k 0+0io 0pf+0w