----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:30:53 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 192665648 480333152 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 exam41.inp to your run's scratch directory... cp tests/standard/exam41.inp /mnt/disk2/nikita/scr/exam41.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam41 -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 exam41 ****************************************************** * 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 13:30:54 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 41. INPUT CARD>! This job illustrates TDDFT/PBE0/6-31+G(d) for INPUT CARD>! the 3 lowest singlet excited states of CO. INPUT CARD>! There are diffuse functions in the basis set, INPUT CARD>! as excited states often have Rydberg character. INPUT CARD>! INPUT CARD>! The geometry is the experimental ground state's. INPUT CARD>! The first excited state need not have the same INPUT CARD>! geometry as the G.S., so its gradient is big. INPUT CARD>! experimental Te is 8.06 to 1-pi, INPUT CARD>! 8.17 to 1-sigma-minus INPUT CARD>! Of course this run computes vertical T0 values. INPUT CARD>! Computational results on the log file show that INPUT CARD>! these two valence states arise from sigma->pi* INPUT CARD>! and pi->pi* excitations, respectively. INPUT CARD>! INPUT CARD>! Results for the gas phase: INPUT CARD>! ground state FINAL E= -113.1878149968, 17 iters INPUT CARD>! excitation transition dipole oscillator INPUT CARD>! state eV x y z strength INPUT CARD>! 0 sig+ .000 INPUT CARD>! 1 pi 8.474 -.3724 .5587 .0000 .094 INPUT CARD>! 2 pi 8.474 .5587 .3724 .0000 .094 INPUT CARD>! 3 sig- 10.231 .0000 .0000 .0000 .000 INPUT CARD>! The 'lambda diagnostic' for the pi state is 0.700 INPUT CARD>! RMS gradient of 1st excited state= 0.112201641 INPUT CARD>! INPUT CARD>! if the Tamm/Dancoff approximation is used: INPUT CARD>! 0 sig+ .000 INPUT CARD>! 1 pi 8.687 -.7421 -.1223 .0000 .120 INPUT CARD>! 2 pi 8.687 .1223 -.7421 .0000 .120 INPUT CARD>! 3 sig- 10.234 .0000 .0000 .0000 .000 INPUT CARD>! INPUT CARD>! if aqueous solvation is turned on: INPUT CARD>! E= -113.1885370825, 14 iters, R.M.S.= .105538008 INPUT CARD>! excitation transition dipole oscillator INPUT CARD>! state eV x y z strength INPUT CARD>! 0 sig+ .000 INPUT CARD>! 1 pi 8.267 .0001 .7499 .0000 .114 INPUT CARD>! 2 pi 8.267 .7499 -.0001 .0000 .114 INPUT CARD>! 3 sig- 9.799 .0000 .0000 .0000 .000 INPUT CARD>! The solvated first E.S. optimizes to R= 1.2282 INPUT CARD>! INPUT CARD> $contrl scftyp=rhf dfttyp=pbe0 tddft=excite INPUT CARD> runtyp=gradient $end INPUT CARD> $system timlim=4 $end INPUT CARD> $tddft nstate=3 mult=1 iroot=1 tammd=.false. $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $basis gbasis=N31 ngauss=6 diffsp=.T. ndfunc=1 $end INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- CO...excitation to the 3 lowest singlet states THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 O 8.0 0.0000000000 0.0000000000 2.1322212956 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 O 1 C 0.0000000 1.1283230 * 2 O 1.1283230 * 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) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 L 11 0.0438000 1.000000000000 1.000000000000 5 D 12 0.8000000 1.000000000000 O 6 S 13 5484.6716600 0.001831074430 6 S 14 825.2349460 0.013950172200 6 S 15 188.0469580 0.068445078098 6 S 16 52.9645000 0.232714335992 6 S 17 16.8975704 0.470192897984 6 S 18 5.7996353 0.358520852987 7 L 19 15.5396162 -0.110777549525 0.070874268231 7 L 20 3.5999336 -0.148026262701 0.339752839147 7 L 21 1.0137618 1.130767015354 0.727158577316 8 L 22 0.2700058 1.000000000000 1.000000000000 9 L 23 0.0845000 1.000000000000 1.000000000000 10 D 24 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 22.5117346394 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=PBE0 NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=PBE0 TDDFT =EXCITE MULT = 1 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= 1000000 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= 1000000 WORDS. TIMLIM= 4.00 MINUTES, OR 0.0 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 38 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 ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 3 IROOT= 1 MULT= 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 4, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 18 A2 = 0 B1 = 2 B2 = 2 E = 8 ..... 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% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 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= 0.0 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 12672 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1 4=A1 5=E 6=E 7=A1 8=E 9=E 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 16=A1 17=A1 ...... END OF INITIAL ORBITAL SELECTION ...... 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 90451 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 4164 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =10804 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 6472 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 7422 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 72578 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 62.50% -------------------------- R-PBE0 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 22.5117346394 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 145367 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =PBE&HFX CORRELATION FUNCTIONAL=PBE DFT THRESHOLD =.690E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0438000000 OF TYPE -P- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6716600000 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -112.2691079648 -112.2691079648 0.295927830 0.603401912 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -112.6573701727 -0.3882622078 0.244778027 0.241377384 3 2 0 -112.6796757659 -0.0223055933 0.114441265 0.204371953 4 3 0 -112.7411368640 -0.0614610981 0.012011803 0.016411495 5 4 0 -112.7415116283 -0.0003747643 0.003425166 0.003432353 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -113.1803494297 -0.4388378014 0.076843795 0.078396184 7 6 0 -113.1858501828 -0.0055007531 0.052893062 0.046716753 8 7 0 -113.1830466259 0.0028035569 0.035673818 0.066012754 9 8 0 -113.1888925745 -0.0058459485 0.003303422 0.003016827 10 9 0 -113.1889213011 -0.0000287266 0.000160325 0.000368892 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 11 10 0 -113.1878106963 0.0011106048 0.001882400 0.001730640 12 11 0 -113.1878147472 -0.0000040510 0.000474421 0.000352838 13 12 0 -113.1878144511 0.0000002961 0.000327698 0.000634413 14 13 0 -113.1878149889 -0.0000005377 0.000053143 0.000054607 15 14 0 -113.1878149967 -0.0000000078 0.000005014 0.000006720 16 15 0 -113.1878149968 -0.0000000001 0.000000817 0.000001333 17 16 0 -113.1878149968 0.0000000000 0.000000142 0.000000256 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.6 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PBE0 ENERGY IS -113.1878149968 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.4171298675 TOTAL ELECTRON NUMBER = 13.9999997037 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)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 20 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 25 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 29 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 32 ( 23) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 33 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 35 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 36 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) MO 37 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) MO 38 ( 28) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.3465 -10.3630 -1.2047 -0.5998 -0.4966 A1 A1 A1 A1 E 1 C 1 S 0.000032 0.993505 -0.117125 0.134233 0.000000 2 C 1 S 0.000288 0.046877 0.221380 -0.295676 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.319927 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z -0.000156 0.004277 0.219780 -0.119015 0.000000 6 C 1 S -0.000639 -0.011471 0.071178 -0.281780 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.104451 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z -0.000895 -0.001373 -0.010608 -0.019688 0.000000 10 C 1 S 0.001682 -0.001762 0.018457 -0.001158 0.000000 11 C 1 X 0.000000 0.000000 0.000000 0.000000 0.014948 12 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 Z 0.000941 -0.000582 0.017506 0.006827 0.000000 14 C 1 XX -0.000076 -0.008412 -0.022245 0.012617 0.000000 15 C 1 YY -0.000076 -0.008412 -0.022245 0.012617 0.000000 16 C 1 ZZ -0.000890 -0.006311 0.032023 -0.001511 0.000000 17 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.041761 19 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 2 S 0.992907 -0.000427 -0.202015 -0.114135 0.000000 21 O 2 S 0.025025 0.000329 0.442495 0.267943 0.000000 22 O 2 X 0.000000 0.000000 0.000000 0.000000 0.563944 23 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 2 Z -0.001462 0.000318 -0.177306 0.491926 0.000000 25 O 2 S 0.013422 -0.003128 0.364076 0.444242 0.000000 26 O 2 X 0.000000 0.000000 0.000000 0.000000 0.331543 27 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 2 Z -0.000075 0.002892 -0.032490 0.198737 0.000000 29 O 2 S -0.004417 0.007167 -0.049281 0.058024 0.000000 30 O 2 X 0.000000 0.000000 0.000000 0.000000 0.023137 31 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 2 Z -0.000020 -0.003709 0.000959 0.002726 0.000000 33 O 2 XX -0.007900 0.000392 -0.005635 0.007685 0.000000 34 O 2 YY -0.007900 0.000392 -0.005635 0.007685 0.000000 35 O 2 ZZ -0.007408 -0.000923 0.010692 -0.024667 0.000000 36 O 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 37 O 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.035511 38 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.4966 -0.3947 -0.0282 -0.0282 0.0395 E A1 E E A1 1 C 1 S 0.000000 -0.141039 0.000000 0.000000 0.031187 2 C 1 S 0.000000 0.277423 0.000000 0.000000 -0.120515 3 C 1 X 0.000000 0.000000 0.500559 0.000000 0.000000 4 C 1 Y 0.319927 0.000000 0.000000 0.500559 0.000000 5 C 1 Z 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0.000000 0.000000 -0.656500 28 O 2 Z 0.000000 0.000000 -0.267345 0.000000 0.000000 29 O 2 S 0.000000 0.000000 -1.433983 0.000000 0.000000 30 O 2 X 0.000000 0.000000 0.000000 0.153755 0.000000 31 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.153755 32 O 2 Z 0.000000 0.000000 0.578510 0.000000 0.000000 33 O 2 XX 0.700935 0.000000 -0.257703 0.000000 0.000000 34 O 2 YY -0.700935 0.000000 -0.257703 0.000000 0.000000 35 O 2 ZZ 0.000000 0.000000 0.132158 0.000000 0.000000 36 O 2 XY 0.000000 0.809371 0.000000 0.000000 0.000000 37 O 2 XZ 0.000000 0.000000 0.000000 1.101424 0.000000 38 O 2 YZ 0.000000 0.000000 0.000000 0.000000 1.101424 36 37 38 3.0761 4.0310 4.1889 A1 A1 A1 1 C 1 S -0.130037 0.181622 -0.473171 2 C 1 S -1.786447 -0.941290 2.529985 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 5 C 1 Z -1.620913 0.534219 -0.161058 6 C 1 S -2.348323 -1.473222 1.945085 7 C 1 X 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 9 C 1 Z -1.345350 -0.701831 0.057950 10 C 1 S -0.112081 0.815406 0.660238 11 C 1 X 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 13 C 1 Z 0.040706 0.452547 0.337360 14 C 1 XX 0.381914 0.590802 -1.712164 15 C 1 YY 0.381914 0.590802 -1.712164 16 C 1 ZZ -0.835676 1.101563 -1.830451 17 C 1 XY 0.000000 0.000000 0.000000 18 C 1 XZ 0.000000 0.000000 0.000000 19 C 1 YZ 0.000000 0.000000 0.000000 20 O 2 S -0.105732 -0.532918 -0.219259 21 O 2 S -0.435404 -0.506957 -0.058651 22 O 2 X 0.000000 0.000000 0.000000 23 O 2 Y 0.000000 0.000000 0.000000 24 O 2 Z -0.450548 0.370057 -0.175010 25 O 2 S 3.973966 5.725287 2.461954 26 O 2 X 0.000000 0.000000 0.000000 27 O 2 Y 0.000000 0.000000 0.000000 28 O 2 Z -2.460885 -0.157394 -0.265279 29 O 2 S 0.553678 -1.717671 -2.222914 30 O 2 X 0.000000 0.000000 0.000000 31 O 2 Y 0.000000 0.000000 0.000000 32 O 2 Z 0.040689 -0.222238 0.610632 33 O 2 XX -0.889722 -1.718443 -0.761253 34 O 2 YY -0.889722 -1.718443 -0.761253 35 O 2 ZZ 1.473645 -2.012008 -0.606781 36 O 2 XY 0.000000 0.000000 0.000000 37 O 2 XZ 0.000000 0.000000 0.000000 38 O 2 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.69 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 97.16% --------------------------------------------------------------------- PROPERTIES FOR THE PBE0 DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -198.1509985371 TWO ELECTRON ENERGY = 62.4514489009 NUCLEAR REPULSION ENERGY = 22.5117346394 ------------------ TOTAL ENERGY = -113.1878149968 ELECTRON-ELECTRON POTENTIAL ENERGY = 62.4514489009 NUCLEUS-ELECTRON POTENTIAL ENERGY = -310.4364690583 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 22.5117346394 ------------------ TOTAL POTENTIAL ENERGY = -225.4732855180 TOTAL KINETIC ENERGY = 112.2854705212 VIRIAL RATIO (V/T) = 2.0080361642 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000236 1.999896 0.583390 0.428222 0.524762 2 2.000236 0.000104 1.416610 1.571778 1.475238 6 7 2.000000 2.000000 1 0.524762 1.808805 2 1.475238 0.191195 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99444 1.97439 2 C 1 S 0.83932 0.44750 3 C 1 X 0.36576 0.31917 4 C 1 Y 0.36576 0.31917 5 C 1 Z 0.84185 0.77892 6 C 1 S 0.93392 0.43107 7 C 1 X 0.12697 0.18175 8 C 1 Y 0.12697 0.18175 9 C 1 Z 0.09956 0.30256 10 C 1 S 0.10142 0.15150 11 C 1 X 0.00888 0.01671 12 C 1 Y 0.00888 0.01671 13 C 1 Z 0.01801 0.02761 14 C 1 XX -0.01085 0.16584 15 C 1 YY -0.01085 0.16584 16 C 1 ZZ 0.01324 0.22694 17 C 1 XY 0.00000 0.00000 18 C 1 XZ 0.02315 0.04052 19 C 1 YZ 0.02315 0.04052 20 O 2 S 1.99295 1.97621 21 O 2 S 0.94332 0.72617 22 O 2 X 0.90294 0.83784 23 O 2 Y 0.90294 0.83784 24 O 2 Z 1.03916 0.96616 25 O 2 S 0.91355 0.40479 26 O 2 X 0.53717 0.50896 27 O 2 Y 0.53717 0.50896 28 O 2 Z 0.30947 0.44604 29 O 2 S -0.00878 0.17660 30 O 2 X 0.02303 0.08140 31 O 2 Y 0.02303 0.08140 32 O 2 Z -0.01155 0.13541 33 O 2 XX -0.00202 0.15499 34 O 2 YY -0.00202 0.15499 35 O 2 ZZ 0.00585 0.18648 36 O 2 XY 0.00000 0.00000 37 O 2 XZ 0.01210 0.01365 38 O 2 YZ 0.01210 0.01365 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 5.3390489 2 0.5305517 7.5998477 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.869601 0.130399 5.788456 0.211544 2 O 8.130399 -0.130399 8.211544 -0.211544 ------------------------------- 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 1.128 2.334 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 2.334 2.334 0.000 2 O 2.334 2.334 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 1.218246 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.074161 0.074161 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 97.17% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS... -------------------- 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 90451 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 4164 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =10804 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 6472 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 7422 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 72578 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 97.20% -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 10383 NRAD = 48 NLEB = 110 COMPUTING GAS PHASE SPECTRUM FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0438000000 OF TYPE -P- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 0.999996 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6716600000 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 267019 MEM2 = 5129 MEMGRID= 139080 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 411229 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 8.881246 EV STATE NUMBER 2 ENERGY = 8.881246 EV STATE NUMBER 3 ENERGY = 10.831429 EV MAX ERROR = 4.209E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.508111 EV STATE NUMBER 2 ENERGY = 8.508111 EV STATE NUMBER 3 ENERGY = 10.742171 EV MAX ERROR = 2.926E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.475288 EV STATE NUMBER 2 ENERGY = 8.475288 EV STATE NUMBER 3 ENERGY = 10.351270 EV MAX ERROR = 5.816E-03 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.474215 EV STATE NUMBER 2 ENERGY = 8.474215 EV STATE NUMBER 3 ENERGY = 10.233599 EV MAX ERROR = 2.904E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.474147 EV STATE NUMBER 2 ENERGY = 8.474147 EV STATE NUMBER 3 ENERGY = 10.230951 EV MAX ERROR = 9.412E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 35 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.474141 EV STATE NUMBER 2 ENERGY = 8.474141 EV STATE NUMBER 3 ENERGY = 10.230834 EV MAX ERROR = 1.212E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 36 TO 37 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 8.474141 EV STATE NUMBER 2 ENERGY = 8.474141 EV STATE NUMBER 3 ENERGY = 10.230820 EV MAX ERROR = 1.183E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 39 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 8.474141 EV STATE NUMBER 2 ENERGY = 8.474141 EV STATE NUMBER 3 ENERGY = 10.230819 EV MAX ERROR = 7.234E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 39 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 217 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 13.9998099 ------------------- SINGLET EXCITATIONS ------------------- THIS IS A NON-ABELIAN POINT GROUP, AS A RESULT, SOME STATE SYMMETRY LABELS MAY NOT BE CORRECTLY PRINTED BELOW STATE # 1 ENERGY = 8.474141 EV OSCILLATOR STRENGTH = 0.093580 LAMBDA DIAGNOSTIC = 0.699 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = E EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 8 -0.031544 -0.010389 4 8 0.135402 0.021056 7 8 0.979316 -0.075900 7 9 -0.149172 0.011561 4 12 0.041529 0.011372 7 12 0.041854 -0.024764 STATE # 2 ENERGY = 8.474141 EV OSCILLATOR STRENGTH = 0.093580 LAMBDA DIAGNOSTIC = 0.699 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = E EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 7 8 -0.149172 0.011561 3 9 0.031544 0.010389 4 9 -0.135402 -0.021056 7 9 -0.979316 0.075900 4 13 -0.041529 -0.011372 7 13 -0.041854 0.024764 STATE # 3 ENERGY = 10.230819 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.765 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A1 EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 8 0.701784 0.005179 6 9 -0.701778 -0.005180 5 12 0.081506 0.001285 6 13 -0.081506 -0.001276 THIS IS A NON-ABELIAN POINT GROUP, AS A RESULT, SOME STATE SYMMETRY LABELS MAY NOT BE CORRECTLY PRINTED BELOW SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR HARTREE EV X Y Z STRENGTH 0 A1 -113.1878149968 0.000 1 E -112.8763960308 8.474 0.6637 -0.1011 0.0000 0.094 2 E -112.8763960308 8.474 -0.1011 -0.6637 0.0000 0.094 3 A1 -112.8118393001 10.231 0.0000 0.0000 0.0000 0.000 SELECTING EXCITED STATE IROOT= 1 AT E= -112.8763960308 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 4.78 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 98.69% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.183E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 7.823E-03 ITER# 2 ERROR = 2.343E-04 ITER# 3 ERROR = 8.480E-06 ITER# 4 ERROR = 1.683E-07 ITER# 5 ERROR = 3.611E-09 ITER# 6 ERROR = 3.291E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 214568 WORDS. TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0006 2.0005 2.0000 2.0000 1.9999 1.9970 1.0086 0.9963 0.0023 0.0015 0.0004 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001-0.0009-0.0065 THERE ARE 13.0066 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS. THERE ARE 0.9934 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS. ---------------------- TDDFT NATURAL ORBITALS ---------------------- 1 2 3 4 5 2.0006 2.0005 2.0000 2.0000 1.9999 1 C 1 S 0.000000 0.000000 0.086379 -0.996709 0.010081 2 C 1 S 0.000000 0.000000 0.002631 -0.027035 0.093520 3 C 1 X -0.353115 -0.050565 0.000000 0.000000 0.000000 4 C 1 Y 0.053661 -0.332838 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 -0.001266 0.013988 0.168592 6 C 1 S 0.000000 0.000000 -0.002677 0.021413 -0.048832 7 C 1 X -0.125516 -0.016544 0.000000 0.000000 0.000000 8 C 1 Y 0.019077 -0.108917 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 -0.000980 0.000558 -0.014098 10 C 1 S 0.000000 0.000000 0.001424 0.003542 0.016459 11 C 1 X -0.031584 -0.002375 0.000000 0.000000 0.000000 12 C 1 Y 0.004804 -0.015668 0.000000 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.000811 0.002116 0.019326 14 C 1 XX 0.000000 0.000000 -0.000669 0.006588 -0.017009 15 C 1 YY 0.000000 0.000000 -0.000677 0.006813 -0.015761 16 C 1 ZZ 0.000000 0.000000 -0.001780 0.009400 0.027655 17 C 1 XY 0.000000 0.000000 -0.000001 0.000040 0.000225 18 C 1 XZ -0.037929 -0.005881 0.000000 0.000000 0.000000 19 C 1 YZ 0.005763 -0.038704 0.000000 0.000000 0.000000 20 O 2 S 0.000000 0.000000 0.989982 0.071848 -0.231676 21 O 2 S 0.000000 0.000000 0.023238 0.033044 0.513542 22 O 2 X -0.541839 -0.084063 0.000000 0.000000 0.000000 23 O 2 Y 0.082324 -0.553222 0.000000 0.000000 0.000000 24 O 2 Z 0.000000 0.000000 -0.000065 -0.015602 0.010293 25 O 2 S 0.000000 0.000000 0.012233 0.026303 0.499148 26 O 2 X -0.301712 -0.048496 0.000000 0.000000 0.000000 27 O 2 Y 0.045837 -0.319132 0.000000 0.000000 0.000000 28 O 2 Z 0.000000 0.000000 0.000480 -0.004001 0.042919 29 O 2 S 0.000000 0.000000 -0.003432 -0.012318 -0.026431 30 O 2 X -0.010520 -0.002756 0.000000 0.000000 0.000000 31 O 2 Y 0.001597 -0.018128 0.000000 0.000000 0.000000 32 O 2 Z 0.000000 0.000000 -0.000340 0.003607 0.001166 33 O 2 XX 0.000000 0.000000 -0.007792 -0.001550 -0.005874 34 O 2 YY 0.000000 0.000000 -0.007822 -0.001274 -0.001549 35 O 2 ZZ 0.000000 0.000000 -0.007425 0.000313 0.002976 36 O 2 XY 0.000000 0.000000 -0.000005 0.000050 0.000779 37 O 2 XZ 0.033404 0.005495 0.000000 0.000000 0.000000 38 O 2 YZ -0.005075 0.036158 0.000000 0.000000 0.000000 6 7 8 9 10 1.9970 1.0086 0.9963 0.0023 0.0015 1 C 1 S -0.152932 0.000000 0.117913 0.000000 -0.090573 2 C 1 S 0.403110 0.000000 -0.245538 0.000000 0.254508 3 C 1 X 0.000000 0.514697 0.000000 0.519047 0.000000 4 C 1 Y 0.000000 -0.078400 0.000000 -0.079062 0.000000 5 C 1 Z 0.127283 0.000000 0.507150 0.000000 -0.219359 6 C 1 S 0.350590 0.000000 -0.351742 0.000000 0.220473 7 C 1 X 0.000000 0.500121 0.000000 -0.081380 0.000000 8 C 1 Y 0.000000 -0.076180 0.000000 0.012393 0.000000 9 C 1 Z -0.009819 0.000000 0.230187 0.000000 0.459483 10 C 1 S 0.015169 0.000000 -0.042998 0.000000 -0.726927 11 C 1 X 0.000000 0.347784 0.000000 -1.144184 0.000000 12 C 1 Y 0.000000 -0.052976 0.000000 0.174283 0.000000 13 C 1 Z -0.001874 0.000000 0.023595 0.000000 0.310838 14 C 1 XX -0.022016 0.000000 0.021265 0.000000 0.266635 15 C 1 YY -0.017862 0.000000 -0.021420 0.000000 -0.191761 16 C 1 ZZ 0.010850 0.000000 0.004222 0.000000 0.063025 17 C 1 XY 0.000748 0.000000 -0.007687 0.000000 -0.082517 18 C 1 XZ 0.000000 0.004603 0.000000 -0.143848 0.000000 19 C 1 YZ 0.000000 -0.000701 0.000000 0.021913 0.000000 20 O 2 S 0.032433 0.000000 0.003692 0.000000 0.036675 21 O 2 S -0.087704 0.000000 0.018046 0.000000 -0.411809 22 O 2 X 0.000000 -0.435601 0.000000 -0.157469 0.000000 23 O 2 Y 0.000000 0.066352 0.000000 0.023985 0.000000 24 O 2 Z -0.478677 0.000000 -0.336392 0.000000 0.231065 25 O 2 S -0.272585 0.000000 -0.171614 0.000000 0.034551 26 O 2 X 0.000000 -0.361965 0.000000 0.058040 0.000000 27 O 2 Y 0.000000 0.055135 0.000000 -0.008841 0.000000 28 O 2 Z -0.175806 0.000000 -0.090623 0.000000 -0.216670 29 O 2 S -0.068049 0.000000 -0.060221 0.000000 0.298376 30 O 2 X 0.000000 -0.232311 0.000000 0.411131 0.000000 31 O 2 Y 0.000000 0.035386 0.000000 -0.062620 0.000000 32 O 2 Z 0.000550 0.000000 -0.020895 0.000000 0.179703 33 O 2 XX -0.009014 0.000000 0.000105 0.000000 -0.015639 34 O 2 YY -0.008683 0.000000 -0.001494 0.000000 -0.104728 35 O 2 ZZ 0.024735 0.000000 0.014348 0.000000 -0.022478 36 O 2 XY 0.000059 0.000000 -0.000288 0.000000 -0.016001 37 O 2 XZ 0.000000 -0.009797 0.000000 -0.007918 0.000000 38 O 2 YZ 0.000000 0.001492 0.000000 0.001204 0.000000 11 12 13 14 15 0.0004 0.0004 0.0001 0.0000 0.0000 1 C 1 S 0.000000 -0.000002 0.071098 0.000000 0.000000 2 C 1 S 0.000000 0.000001 -0.029228 0.000000 0.000000 3 C 1 X -0.295308 0.000000 0.000000 0.230230 0.631414 4 C 1 Y 0.044971 0.000000 0.000000 -0.035059 -0.096131 5 C 1 Z 0.000000 -0.000026 -0.399687 0.000000 0.000000 6 C 1 S 0.000000 -0.000006 0.878895 0.000000 0.000005 7 C 1 X 0.348911 0.000000 0.000000 -1.296737 -0.824585 8 C 1 Y -0.053161 0.000000 0.000000 0.197538 0.125468 9 C 1 Z 0.000000 0.000010 0.582516 0.000000 0.000001 10 C 1 S 0.000000 -0.000040 0.047938 0.000000 0.000003 11 C 1 X -0.138501 0.000000 0.000000 0.418003 0.597361 12 C 1 Y 0.021086 0.000000 0.000000 -0.063659 -0.091145 13 C 1 Z 0.000000 0.000018 0.419557 0.000000 0.000001 14 C 1 XX 0.000000 -0.250524 -0.229617 0.000000 -0.000001 15 C 1 YY 0.000000 0.250522 0.206282 0.000000 -0.000001 16 C 1 ZZ 0.000000 0.000007 -0.352493 0.000000 -0.000001 17 C 1 XY 0.000000 -0.927527 0.078524 0.000000 0.000000 18 C 1 XZ -0.943544 0.000000 0.000000 -0.715501 0.153350 19 C 1 YZ 0.143729 0.000000 0.000000 0.108981 -0.023300 20 O 2 S 0.000000 0.000001 0.039758 0.000000 0.000000 21 O 2 S 0.000000 -0.000021 0.600199 0.000000 -0.000001 22 O 2 X 0.285134 0.000000 0.000000 -0.169838 -0.481329 23 O 2 Y -0.043432 0.000000 0.000000 0.025871 0.073261 24 O 2 Z 0.000000 -0.000001 -0.870390 0.000000 0.000000 25 O 2 S 0.000000 0.000017 -1.722454 0.000000 0.000002 26 O 2 X 0.012294 0.000000 0.000000 0.683430 0.742544 27 O 2 Y -0.001867 0.000000 0.000000 -0.104107 -0.113136 28 O 2 Z 0.000000 -0.000021 0.862208 0.000000 0.000001 29 O 2 S 0.000000 0.000030 0.390251 0.000000 -0.000008 30 O 2 X 0.052607 0.000000 0.000000 0.325204 -0.329382 31 O 2 Y -0.007992 0.000000 0.000000 -0.049560 0.050442 32 O 2 Z 0.000000 0.000006 -0.175838 0.000000 0.000002 33 O 2 XX 0.000000 -0.032730 0.183061 0.000000 0.000000 34 O 2 YY 0.000000 0.032732 0.182087 0.000000 0.000000 35 O 2 ZZ 0.000000 -0.000005 0.000681 0.000000 0.000000 36 O 2 XY 0.000000 -0.120950 -0.000222 0.000000 0.000000 37 O 2 XZ 0.049213 0.000000 0.000000 -0.889435 0.777431 38 O 2 YZ -0.007502 0.000000 0.000000 0.135489 -0.118533 16 17 18 19 20 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1 S 0.000001 -0.000002 0.085428 -0.067791 -0.055417 2 C 1 S -0.000002 -0.000154 0.017264 0.503205 0.140895 3 C 1 X 0.257794 0.000000 -0.024493 0.025465 -0.016081 4 C 1 Y -0.039354 0.000000 -0.160839 0.167165 -0.105458 5 C 1 Z 0.000001 -0.000009 0.122421 -0.275257 -0.177768 6 C 1 S -0.000011 -0.000112 -0.052750 -2.290347 -3.556879 7 C 1 X -0.136128 0.000000 0.024838 -0.079961 -0.019697 8 C 1 Y 0.020994 0.000000 0.163038 -0.524949 -0.129238 9 C 1 Z -0.000004 -0.000089 0.730811 -1.217882 -1.830875 10 C 1 S 0.000009 -0.000082 -2.189753 -1.979061 -0.329620 11 C 1 X -0.969063 0.000000 0.045249 0.135660 0.032975 12 C 1 Y 0.147903 0.000000 0.297434 0.890713 0.215460 13 C 1 Z 0.000005 -0.000025 -1.432358 -0.542686 -0.044915 14 C 1 XX 0.000003 0.074327 0.088454 -0.217498 -0.121083 15 C 1 YY 0.000001 -0.074307 0.079066 0.015473 0.093511 16 C 1 ZZ 0.000004 0.000074 0.378163 -0.705961 -0.155502 17 C 1 XY 0.000000 0.275115 -0.001691 0.041952 0.038638 18 C 1 XZ 0.312472 0.000000 0.010632 0.027552 -0.099502 19 C 1 YZ -0.047710 0.000000 0.069716 0.180852 -0.653009 20 O 2 S -0.000001 -0.000001 0.031851 0.288639 -0.256371 21 O 2 S -0.000003 -0.000159 0.631950 0.057983 -0.915872 22 O 2 X 0.283576 0.000000 -0.050769 0.025966 0.064067 23 O 2 Y -0.043088 0.000000 -0.333536 0.170404 0.421244 24 O 2 Z 0.000001 0.000091 0.030902 -0.129052 0.042767 25 O 2 S 0.000022 0.000309 -2.595119 -1.779811 5.264141 26 O 2 X -1.349367 0.000000 -0.002363 -0.000200 -0.034732 27 O 2 Y 0.205594 0.000000 -0.014872 -0.001137 -0.229767 28 O 2 Z -0.000001 -0.000217 0.525240 -0.873573 -1.441971 29 O 2 S -0.000011 0.000078 3.671433 4.196138 1.291894 30 O 2 X 2.122161 0.000000 0.047321 -0.081173 0.023944 31 O 2 Y -0.323768 0.000000 0.309911 -0.533117 0.159240 32 O 2 Z -0.000002 0.000026 -0.449532 -0.752450 -0.476647 33 O 2 XX -0.000005 -0.259308 0.115040 0.776307 -1.065022 34 O 2 YY -0.000005 0.259302 0.090438 0.829874 -1.179732 35 O 2 ZZ -0.000005 -0.000033 -0.072071 1.287645 -0.472622 36 O 2 XY 0.000000 -0.959860 -0.004432 0.009658 -0.020655 37 O 2 XZ 0.311467 0.000000 -0.008993 -0.034580 -0.022816 38 O 2 YZ -0.047229 0.000000 -0.059016 -0.227015 -0.149866 21 22 23 24 25 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1 S 0.289609 -0.167199 -0.034839 0.037034 -0.110461 2 C 1 S -0.419942 0.935400 -0.118266 -1.382840 2.118483 3 C 1 X -0.052856 0.067543 0.048062 0.000006 0.000012 4 C 1 Y -0.347065 0.443247 0.315593 0.000042 0.000078 5 C 1 Z 0.068033 -0.002110 -0.031724 -0.343496 0.237518 6 C 1 S -4.598534 0.330390 -0.476176 0.749083 -1.221625 7 C 1 X 0.098631 -0.131745 0.021779 0.000011 0.000021 8 C 1 Y 0.647469 -0.865026 0.143023 0.000072 0.000139 9 C 1 Z -1.539604 -0.578985 -0.644873 0.472576 -0.048579 10 C 1 S -0.849778 -0.506009 -0.485841 0.176543 0.054849 11 C 1 X -0.097259 -0.071732 -0.015282 -0.000004 -0.000002 12 C 1 Y -0.637921 -0.469304 -0.100936 -0.000030 -0.000016 13 C 1 Z -0.008679 -0.140729 0.530070 0.318754 0.515503 14 C 1 XX 1.155601 -0.398961 -0.189152 0.300782 -0.624076 15 C 1 YY 0.831441 -0.841277 0.176169 0.027600 -1.236859 16 C 1 ZZ 0.617757 -0.821127 -0.426102 0.693404 -0.235910 17 C 1 XY -0.058371 -0.079652 0.065772 -0.049210 -0.110326 18 C 1 XZ 0.026783 -0.007942 0.078767 0.000017 0.000031 19 C 1 YZ 0.175704 -0.052484 0.517239 0.000116 0.000205 20 O 2 S -0.011529 -0.047118 -0.133396 0.075702 -0.047665 21 O 2 S 0.283990 0.678056 0.144444 0.080625 -0.304847 22 O 2 X 0.060413 0.004674 0.040356 0.000006 0.000013 23 O 2 Y 0.396241 0.029659 0.265330 0.000042 0.000090 24 O 2 Z 0.048938 0.000881 0.016794 -0.079812 -0.015381 25 O 2 S 0.597383 -0.415499 1.583151 -1.306021 0.750196 26 O 2 X -0.141146 -0.041272 -0.131036 -0.000024 -0.000045 27 O 2 Y -0.925622 -0.268187 -0.861301 -0.000162 -0.000300 28 O 2 Z -0.555528 -0.602049 -0.297061 0.179080 0.698382 29 O 2 S 3.191375 0.911456 -0.012222 -0.181398 0.239269 30 O 2 X 0.100997 0.180915 0.071344 0.000008 0.000011 31 O 2 Y 0.661875 1.184470 0.469602 0.000065 0.000084 32 O 2 Z -1.362492 0.501265 -0.821280 -0.230323 -1.546327 33 O 2 XX 0.119525 0.020353 -0.227384 0.211820 -0.336153 34 O 2 YY 0.103982 -0.163807 -0.563633 -0.410447 0.180854 35 O 2 ZZ -0.110198 -0.005556 -0.230923 1.160832 -0.526379 36 O 2 XY -0.002813 -0.033191 -0.060555 -0.112102 0.093106 37 O 2 XZ -0.043720 -0.027236 0.115437 0.000023 0.000046 38 O 2 YZ -0.286974 -0.178683 0.757794 0.000151 0.000301 26 27 28 29 30 0.0000 0.0000 0.0000 0.0000 0.0000 1 C 1 S -0.033502 -0.164373 0.291631 -0.054776 -0.067914 2 C 1 S -0.133527 0.937142 -0.428986 0.144081 0.503150 3 C 1 X -0.047493 -0.067398 0.053417 0.015781 -0.025433 4 C 1 Y -0.311858 -0.442294 0.350746 0.103499 -0.166960 5 C 1 Z -0.032959 0.000887 0.069280 -0.177437 -0.275447 6 C 1 S -0.481114 0.315545 -4.579211 -3.586549 -2.291326 7 C 1 X -0.022269 0.129036 -0.100520 0.020733 0.079912 8 C 1 Y -0.146243 0.847236 -0.659869 0.136037 0.524630 9 C 1 Z -0.638950 -0.584966 -1.522941 -1.845754 -1.218501 10 C 1 S -0.475466 -0.523824 -0.845833 -0.335767 -1.978811 11 C 1 X 0.014734 0.072205 0.096364 -0.031080 -0.135845 12 C 1 Y 0.097354 0.472431 0.632048 -0.203067 -0.891903 13 C 1 Z 0.535831 -0.139928 -0.007308 -0.045442 -0.542682 14 C 1 XX -0.188665 -0.386583 1.160619 -0.116655 -0.218015 15 C 1 YY 0.189108 -0.838777 0.838630 0.093268 0.015511 16 C 1 ZZ -0.416140 -0.821864 0.625555 -0.156354 -0.706096 17 C 1 XY 0.068014 -0.081430 -0.057980 0.037797 0.042052 18 C 1 XZ -0.078322 0.005536 -0.027805 0.099583 -0.027456 19 C 1 YZ -0.514321 0.036685 -0.182413 0.653553 -0.180233 20 O 2 S -0.134545 -0.044517 -0.008970 -0.257481 0.288449 21 O 2 S 0.126175 0.703108 0.286023 -0.912002 0.056808 22 O 2 X -0.040113 -0.005488 -0.060104 -0.064268 -0.025992 23 O 2 Y -0.263735 -0.035018 -0.394214 -0.422544 -0.170580 24 O 2 Z 0.016878 0.000933 0.048519 0.043297 -0.129037 25 O 2 S 1.624049 -0.480537 0.559107 5.276970 -1.775480 26 O 2 X 0.130053 0.044229 0.140808 0.035747 0.000117 27 O 2 Y 0.854861 0.287631 0.923407 0.236352 0.000625 28 O 2 Z -0.291410 -0.598047 -0.540345 -1.450946 -0.874328 29 O 2 S -0.039592 0.952522 3.179916 1.314138 4.195452 30 O 2 X -0.069965 -0.180975 -0.098535 -0.026956 0.081404 31 O 2 Y -0.460566 -1.184906 -0.645715 -0.178920 0.534577 32 O 2 Z -0.831325 0.489162 -1.365387 -0.481201 -0.752420 33 O 2 XX -0.235284 0.037022 0.128389 -1.067016 0.775352 34 O 2 YY -0.570207 -0.149417 0.115068 -1.183055 0.828893 35 O 2 ZZ -0.234314 -0.000265 -0.105614 -0.475492 1.287318 36 O 2 XY -0.060316 -0.033602 -0.002412 -0.020894 0.009654 37 O 2 XZ -0.115009 0.025023 0.042676 0.024019 0.034503 38 O 2 YZ -0.754983 0.164154 0.280124 0.157765 0.226498 31 32 33 34 35 0.0000 0.0000 0.0000 0.0000 -0.0001 1 C 1 S 0.085426 -0.027263 -0.163454 -0.067688 -0.039459 2 C 1 S 0.017288 0.430861 1.043049 -1.779539 1.143026 3 C 1 X 0.024506 0.000001 0.000000 0.000000 0.000000 4 C 1 Y 0.160920 0.000008 -0.000001 0.000000 0.000000 5 C 1 Z 0.122416 0.061879 -1.246487 -1.284300 0.406881 6 C 1 S -0.052821 -0.842105 -1.270186 -1.062051 0.975669 7 C 1 X -0.024868 -0.000005 0.000000 0.000000 0.000000 8 C 1 Y -0.163226 -0.000031 0.000001 0.000000 0.000000 9 C 1 Z 0.730843 0.547894 0.539107 -0.671259 0.642067 10 C 1 S -2.189755 0.221427 0.645840 -0.277653 0.246682 11 C 1 X -0.045283 0.000006 0.000000 0.000000 0.000000 12 C 1 Y -0.297646 0.000039 0.000002 0.000000 0.000000 13 C 1 Z -1.432376 -0.038718 -0.405493 -0.115746 0.212664 14 C 1 XX 0.088422 -0.578913 -0.196373 0.469209 -0.098695 15 C 1 YY 0.079075 0.107505 -0.183817 0.073575 0.138238 16 C 1 ZZ 0.378189 0.486792 -1.192501 -0.430470 -0.291397 17 C 1 XY -0.001684 0.123602 0.002250 -0.071212 0.042705 18 C 1 XZ -0.010622 -0.000003 0.000000 0.000000 0.000000 19 C 1 YZ -0.069657 -0.000021 0.000000 0.000000 0.000000 20 O 2 S 0.031850 0.032544 0.042522 -0.093120 0.002033 21 O 2 S 0.631966 0.443166 0.299510 -0.015368 0.803862 22 O 2 X 0.050762 -0.000002 0.000000 0.000000 0.000000 23 O 2 Y 0.333483 -0.000013 -0.000002 0.000000 0.000000 24 O 2 Z 0.030939 0.758003 -0.476784 -0.170318 -0.140964 25 O 2 S -2.595181 -1.844653 0.142940 2.170532 -1.802545 26 O 2 X 0.002354 0.000002 0.000000 0.000000 0.000000 27 O 2 Y 0.014831 0.000012 0.000000 0.000000 0.000000 28 O 2 Z 0.525196 -0.743719 -0.671910 -2.096413 1.428841 29 O 2 S 3.671524 1.222459 -0.174391 0.568077 -0.745620 30 O 2 X -0.047266 0.000003 0.000001 0.000000 0.000000 31 O 2 Y -0.309577 0.000018 0.000002 0.000000 0.000000 32 O 2 Z -0.449545 -0.072894 0.022711 0.238445 -0.040055 33 O 2 XX 0.115036 0.131965 0.333050 -1.038751 -0.459374 34 O 2 YY 0.090432 0.153587 -0.229418 0.005995 0.180269 35 O 2 ZZ -0.072071 0.054712 0.838670 0.893035 0.187015 36 O 2 XY -0.004432 0.003919 -0.101341 0.188185 0.115108 37 O 2 XZ 0.008974 0.000000 0.000000 0.000000 0.000000 38 O 2 YZ 0.058880 0.000000 0.000000 0.000000 0.000000 36 37 38 -0.0001 -0.0009 -0.0065 1 C 1 S 0.000000 0.000000 -0.001529 2 C 1 S 0.000000 0.000000 -0.267307 3 C 1 X -0.665583 -0.121369 0.000000 4 C 1 Y 0.101437 -0.796709 0.000000 5 C 1 Z 0.000000 0.000000 0.487067 6 C 1 S 0.000000 0.000000 1.469084 7 C 1 X 0.559957 -0.041478 0.000000 8 C 1 Y -0.085354 -0.272247 0.000000 9 C 1 Z 0.000000 0.000000 0.935693 10 C 1 S 0.000000 0.000000 0.532266 11 C 1 X -0.451940 -0.006550 0.000000 12 C 1 Y 0.068763 -0.042833 0.000000 13 C 1 Z 0.000000 0.000000 -0.041044 14 C 1 XX 0.000000 0.000000 0.417592 15 C 1 YY 0.000000 0.000000 -0.015684 16 C 1 ZZ 0.000000 0.000000 -0.437177 17 C 1 XY 0.000000 0.000000 -0.078034 18 C 1 XZ -0.021345 0.019105 0.000000 19 C 1 YZ 0.003277 0.125366 0.000000 20 O 2 S 0.000000 0.000000 0.096748 21 O 2 S 0.000000 0.000000 0.102871 22 O 2 X -0.716156 0.032698 0.000000 23 O 2 Y 0.109050 0.214809 0.000000 24 O 2 Z 0.000000 0.000000 0.102199 25 O 2 S 0.000000 0.000000 -1.700927 26 O 2 X 0.812826 0.064240 0.000000 27 O 2 Y -0.123842 0.421678 0.000000 28 O 2 Z 0.000000 0.000000 0.671926 29 O 2 S 0.000000 0.000000 -0.221647 30 O 2 X 0.152665 0.035046 0.000000 31 O 2 Y -0.023124 0.229752 0.000000 32 O 2 Z 0.000000 0.000000 -0.052626 33 O 2 XX 0.000000 0.000000 0.077419 34 O 2 YY 0.000000 0.000000 0.071698 35 O 2 ZZ 0.000000 0.000000 0.126381 36 O 2 XY 0.000000 0.000000 -0.001035 37 O 2 XZ -0.169520 0.007664 0.000000 38 O 2 YZ 0.025762 0.050456 0.000000 THE TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.07 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 98.87% ------------------------------------------ PROPERTIES FOR THE PBE0 DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 1 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -197.6519645833 TWO ELECTRON ENERGY = 62.2638339131 NUCLEAR REPULSION ENERGY = 22.5117346394 ------------------ TOTAL ENERGY = -112.8763960308 ELECTRON-ELECTRON POTENTIAL ENERGY = 62.2638339131 NUCLEUS-ELECTRON POTENTIAL ENERGY = -309.9998889877 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 22.5117346394 ------------------ TOTAL POTENTIAL ENERGY = -225.2243204352 TOTAL KINETIC ENERGY = 112.3479244044 VIRIAL RATIO (V/T) = 2.0047038842 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000236 1.999896 0.583390 0.428222 0.524762 2 2.000236 0.000104 1.416610 1.571778 1.475238 6 7 2.000000 2.000000 1 0.524762 1.808805 2 1.475238 0.191195 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99318 1.96972 2 C 1 S 0.75617 0.39303 3 C 1 X 0.76741 0.69424 4 C 1 Y 0.40388 0.35285 5 C 1 Z 0.56603 0.50651 6 C 1 S 0.55194 0.28792 7 C 1 X 0.44236 0.43613 8 C 1 Y 0.14252 0.19486 9 C 1 Z 0.08109 0.23462 10 C 1 S 0.03770 0.07296 11 C 1 X 0.16134 0.13199 12 C 1 Y 0.01294 0.01946 13 C 1 Z 0.01580 0.02638 14 C 1 XX -0.03748 0.11200 15 C 1 YY -0.01598 0.12801 16 C 1 ZZ 0.03409 0.22909 17 C 1 XY 0.00036 0.00036 18 C 1 XZ 0.01953 0.05103 19 C 1 YZ 0.02118 0.03816 20 O 2 S 1.99295 1.97625 21 O 2 S 0.95028 0.72847 22 O 2 X 1.06678 1.00926 23 O 2 Y 0.89225 0.82708 24 O 2 Z 0.86669 0.78072 25 O 2 S 0.93045 0.39644 26 O 2 X 0.54610 0.54706 27 O 2 Y 0.51987 0.49648 28 O 2 Z 0.29515 0.42394 29 O 2 S -0.02330 0.11515 30 O 2 X -0.02974 0.07827 31 O 2 Y 0.01699 0.07812 32 O 2 Z -0.00630 0.11205 33 O 2 XX -0.00726 0.15146 34 O 2 YY -0.00153 0.15541 35 O 2 ZZ 0.00858 0.18814 36 O 2 XY 0.00001 0.00002 37 O 2 XZ 0.01502 0.04082 38 O 2 YZ 0.01294 0.01557 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 5.8019003 2 0.1521598 7.8937801 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.954060 0.045940 5.879303 0.120697 2 O 8.045940 -0.045940 8.120697 -0.120697 ------------------------------- 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 1.128 1.805 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.358 1.805 1.554 2 O 2.249 1.805 0.444 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 1.218246 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.269010 0.269010 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 98.97% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 98.87% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 844924 WORDS. STEP CPU TIME = 2.90 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.7 SECONDS, CPU UTILIZATION IS 99.13% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 79211 WORDS. USING 993761 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1300 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 99.14% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.194338941 2 O 0.000000000 0.000000000 -0.194338941 MAXIMUM GRADIENT = 0.194338941 RMS GRADIENT = 0.112201640 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -112.8763960308 0.000000000E+00 0.000000000E+00 1.943389408E-01 0.000000000E+00 0.000000000E+00 -1.943389408E-01 -2.859141980E-10-4.153925536E-11-2.690095922E-01 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 99.14% 844924 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:31:06 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 12.657 + 0.53 = 12.711 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 48754 Jun 20 13:31 /mnt/disk2/nikita/scr/exam41.dat -rw-r--r-- 1 nikita 2197 Jun 20 13:30 /mnt/disk2/nikita/scr/exam41.F05 -rw-r--r-- 1 nikita 900080 Jun 20 13:30 /mnt/disk2/nikita/scr/exam41.F08 -rw-r--r-- 1 nikita 1799600 Jun 20 13:31 /mnt/disk2/nikita/scr/exam41.F10 -rw-r--r-- 1 nikita 826576 Jun 20 13:31 /mnt/disk2/nikita/scr/exam41.F22 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:31:09 EDT 2013 0.260u 0.132s 0:16.20 2.4% 0+0k 0+0io 0pf+0w