----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:19 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 192664256 480334544 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 exam32.inp to your run's scratch directory... cp tests/standard/exam32.inp /mnt/disk2/nikita/scr/exam32.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam32 -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 exam32 ****************************************************** * 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 13:29:19 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM32. INPUT CARD>! Test of Coupled-Cluster energy for HNO INPUT CARD>! The basis set used is 6-31G(d,p), with 35 AOs. INPUT CARD>! An advanced non-iterative triples energy is INPUT CARD>! computed, which should be better than CCSD(T). INPUT CARD>! The two chemical core orbitals are not correlated. INPUT CARD>! INPUT CARD>! RHF FINAL E= -129.7891059395 after 13 iters INPUT CARD>! Highest level result is E(CR-CC(2,3))= -130.1517479953 INPUT CARD>! INPUT CARD>! Other results are INPUT CARD>! 19 CCSD iterations needed to converge T1 and T2. INPUT CARD>! E(MBPT(2)) = -130.1278985212, aka MP2 energy INPUT CARD>! E(CCSD) = -130.1398314377 INPUT CARD>! The T1 diagnostic is 0.01448788, and the largest T2 INPUT CARD>! amplitude is for the pi->pi* double, namely -0.146352. INPUT CARD>! It takes 15 iterations to converge the left eigen- INPUT CARD>! state (lambda equation). A number of other INPUT CARD>! "completely renormalized" energies are computed, with INPUT CARD>! CR-CCL aka CR-CC(2,3),D being considered the best. INPUT CARD>! The CCSD level dipole is 1.658371 Debye INPUT CARD>! INPUT CARD>! The "standard" E(CCSD(T)) is not computed by this run, INPUT CARD>! change to CCTYP=CCSD(T) to see that. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf cctyp=cr-ccl runtyp=energy nzvar=3 $end INPUT CARD> $system timlim=2 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $zmat izmat(1)=1,1,2, 1,2,3, 2,1,2,3 $end INPUT CARD> $data INPUT CARD>HNO...CR-CC(2,3) computation in small DZP basis INPUT CARD>Cs INPUT CARD> INPUT CARD>H 1.0 -0.3153213523 0.9784305023 0.0 INPUT CARD>N 7.0 0.0188021294 0.0012704060 0.0 INPUT CARD>O 8.0 1.1940439356 0.0007180427 0.0 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- HNO...CR-CC(2,3) computation in small DZP basis THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -0.5958709539 1.8489655474 0.0000000000 N 7.0 0.0355308726 0.0024007192 0.0000000000 O 8.0 2.2564158556 0.0013569040 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 N 3 O 1 H 0.0000000 1.0327054 * 1.7983618 * 2 N 1.0327054 * 0.0000000 1.1752419 * 3 O 1.7983618 * 1.1752419 * 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) H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 3 P 5 1.1000000 1.000000000000 N 4 S 6 4173.5114600 0.001834772160 4 S 7 627.4579110 0.013994627002 4 S 8 142.9020930 0.068586551812 4 S 9 40.2343293 0.232240873040 4 S 10 12.8202129 0.469069948082 4 S 11 4.3904370 0.360455199063 5 L 12 11.6263619 -0.114961181702 0.067579743878 5 L 13 2.7162798 -0.169117478561 0.323907295893 5 L 14 0.7722184 1.145851947027 0.740895139755 6 L 15 0.2120315 1.000000000000 1.000000000000 7 D 16 0.8000000 1.000000000000 O 8 S 17 5484.6716600 0.001831074430 8 S 18 825.2349460 0.013950172200 8 S 19 188.0469580 0.068445078098 8 S 20 52.9645000 0.232714335992 8 S 21 16.8975704 0.470192897984 8 S 22 5.7996353 0.358520852987 9 L 23 15.5396162 -0.110777549525 0.070874268231 9 L 24 3.5999336 -0.148026262701 0.339752839147 9 L 25 1.0137618 1.130767015354 0.727158577316 10 L 26 0.2700058 1.000000000000 1.000000000000 11 D 27 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 11 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 35 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 31.1561408921 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 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= 2.00 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 35 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 =CS NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07 OPTIONS FOR PROPERTIES: CCPRP = T CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 2 1 2 3 THE DETERMINANT OF THE G MATRIX IS 10**( -2) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.9515302 1.0327054 2 STRETCH 2 3 2.2208852 1.1752419 3 BEND 1 2 3 1.9007367 108.9041905 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 26 A'' = 9 ..... 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 100.00% ******************** 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= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 11793 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A' 6=A'' 7=A' 8=A' 9=A'' 10=A' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- 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 90462 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 = 34 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 109 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 831 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2759 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 9260 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =11902 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC =11039 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 3306 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 100466 7 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 54.55% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 31.1561408921 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 216 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39929 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -129.3752146136 -129.3752146136 0.300506773 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -129.7697492895 -0.3945346759 0.127951396 0.038315636 3 2 0 -129.7860379579 -0.0162886684 0.046980303 0.018559947 4 3 0 -129.7887497331 -0.0027117752 0.010964253 0.007660629 5 4 0 -129.7890665536 -0.0003168204 0.002430757 0.001805419 6 5 0 -129.7890986936 -0.0000321401 0.001654932 0.000605913 7 6 0 -129.7891051275 -0.0000064339 0.000644358 0.000215358 8 7 0 -129.7891058589 -0.0000007314 0.000429029 0.000053759 9 8 0 -129.7891059316 -0.0000000727 0.000139773 0.000024541 10 9 0 -129.7891059391 -0.0000000075 0.000019142 0.000005762 11 10 0 -129.7891059395 -0.0000000004 0.000004798 0.000001180 12 11 0 -129.7891059395 0.0000000000 0.000000867 0.000000291 13 12 0 -129.7891059395 0.0000000000 0.000000193 0.000000076 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX 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 RHF ENERGY IS -129.7891059395 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6581 -15.7094 -1.5553 -0.9875 -0.7529 A' A' A' A' A' 1 H 1 S -0.000113 -0.000062 0.054720 -0.201914 0.165837 2 H 1 S -0.000253 0.000630 -0.008135 -0.042334 0.096041 3 H 1 X -0.000047 -0.000151 0.004875 -0.004335 0.001352 4 H 1 Y 0.000040 0.000409 -0.009853 0.019941 -0.009600 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 2 S 0.000072 0.995214 -0.129561 0.149383 0.038600 7 N 2 S 0.000320 0.024024 0.278753 -0.342018 -0.104374 8 N 2 X -0.000062 0.002155 0.180834 0.151316 -0.194790 9 N 2 Y 0.000009 0.001635 0.022592 -0.144404 0.323282 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 2 S -0.000221 0.000172 0.126244 -0.387190 -0.053175 12 N 2 X -0.000562 0.000268 0.007753 0.045996 -0.034773 13 N 2 Y 0.000219 -0.000841 0.010707 -0.066399 0.146639 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 XX -0.000857 -0.002256 0.033234 0.018427 -0.023487 16 N 2 YY 0.000065 -0.002880 -0.014500 -0.020282 0.029222 17 N 2 ZZ 0.000074 -0.003696 -0.011600 0.005404 -0.002903 18 N 2 XY -0.000007 0.000000 0.004870 0.004536 0.010294 19 N 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 3 S 0.994734 -0.000256 -0.175259 -0.126381 -0.061442 22 O 3 S 0.021068 0.000356 0.398523 0.294507 0.140974 23 O 3 X -0.001807 0.000099 -0.162787 0.151860 0.336606 24 O 3 Y 0.000065 -0.000053 0.006848 -0.054237 0.308775 25 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 3 S 0.004249 -0.001124 0.308650 0.388036 0.230393 27 O 3 X 0.000075 0.001252 -0.064974 0.056060 0.184383 28 O 3 Y -0.000067 0.000126 0.004575 -0.018324 0.171783 29 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 3 XX -0.003473 -0.001018 0.031015 -0.014761 -0.026999 31 O 3 YY -0.003739 0.000125 -0.003985 0.006371 0.011165 32 O 3 ZZ -0.004203 0.000310 -0.002699 0.003229 0.005205 33 O 3 XY 0.000023 0.000091 -0.001720 0.006627 -0.021677 34 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.6689 -0.6060 -0.4141 0.1065 0.2322 A' A'' A' A'' A' 1 H 1 S -0.033879 0.000000 -0.206744 0.000000 0.049910 2 H 1 S -0.028884 0.000000 -0.200970 0.000000 1.872306 3 H 1 X 0.006303 0.000000 -0.006389 0.000000 0.006470 4 H 1 Y 0.005433 0.000000 0.004445 0.000000 -0.004470 5 H 1 Z 0.000000 0.008596 0.000000 0.018159 0.000000 6 N 2 S 0.053579 0.000000 -0.057537 0.000000 0.078210 7 N 2 S -0.112128 0.000000 0.123975 0.000000 -0.096072 8 N 2 X 0.369333 0.000000 -0.152254 0.000000 0.097440 9 N 2 Y 0.198983 0.000000 -0.378746 0.000000 -0.300917 10 N 2 Z 0.000000 0.376777 0.000000 0.457318 0.000000 11 N 2 S -0.268469 0.000000 0.309189 0.000000 -1.272513 12 N 2 X 0.156713 0.000000 -0.128356 0.000000 0.190567 13 N 2 Y 0.105285 0.000000 -0.282837 0.000000 -0.831390 14 N 2 Z 0.000000 0.240836 0.000000 0.611502 0.000000 15 N 2 XX 0.026701 0.000000 -0.005632 0.000000 0.027436 16 N 2 YY -0.003775 0.000000 -0.029627 0.000000 -0.000445 17 N 2 ZZ -0.009156 0.000000 0.010975 0.000000 0.026974 18 N 2 XY 0.031734 0.000000 0.024227 0.000000 -0.001236 19 N 2 XZ 0.000000 0.045116 0.000000 -0.016180 0.000000 20 N 2 YZ 0.000000 0.012220 0.000000 0.018212 0.000000 21 O 3 S 0.035544 0.000000 0.002488 0.000000 0.001911 22 O 3 S -0.075362 0.000000 -0.023251 0.000000 -0.023399 23 O 3 X -0.343303 0.000000 0.056039 0.000000 -0.049416 24 O 3 Y 0.341860 0.000000 0.502847 0.000000 0.057961 25 O 3 Z 0.000000 0.465676 0.000000 -0.428083 0.000000 26 O 3 S -0.175581 0.000000 0.047030 0.000000 0.067017 27 O 3 X -0.196922 0.000000 0.022062 0.000000 -0.092398 28 O 3 Y 0.209788 0.000000 0.415204 0.000000 0.164180 29 O 3 Z 0.000000 0.318823 0.000000 -0.527029 0.000000 30 O 3 XX 0.024810 0.000000 -0.005164 0.000000 -0.013840 31 O 3 YY -0.004725 0.000000 -0.004116 0.000000 0.000937 32 O 3 ZZ -0.006698 0.000000 -0.003329 0.000000 -0.005582 33 O 3 XY -0.020009 0.000000 -0.004420 0.000000 0.005962 34 O 3 XZ 0.000000 -0.046594 0.000000 -0.003214 0.000000 35 O 3 YZ 0.000000 0.002855 0.000000 -0.001331 0.000000 11 12 13 14 15 0.4881 0.8718 0.8912 0.9147 0.9973 A' A' A'' A' A' 1 H 1 S -0.050370 0.175869 0.000000 -0.002474 0.928453 2 H 1 S 0.015384 -0.260066 0.000000 -0.116896 -0.418780 3 H 1 X -0.013076 -0.062847 0.000000 -0.020789 -0.016171 4 H 1 Y -0.004389 0.096248 0.000000 -0.014979 0.068609 5 H 1 Z 0.000000 0.000000 -0.007061 0.000000 0.000000 6 N 2 S 0.073763 0.009208 0.000000 0.028828 0.026117 7 N 2 S -0.033917 0.630245 0.000000 -0.454795 -0.239120 8 N 2 X -0.173880 -0.127134 0.000000 -0.870305 -0.003377 9 N 2 Y 0.048739 -0.715704 0.000000 -0.098189 0.077809 10 N 2 Z 0.000000 0.000000 -0.960884 0.000000 0.000000 11 N 2 S -2.235868 -0.819371 0.000000 0.658479 -0.015918 12 N 2 X -2.096546 0.131799 0.000000 0.970342 0.064156 13 N 2 Y 0.051146 0.866090 0.000000 0.183800 -0.624565 14 N 2 Z 0.000000 0.000000 1.081339 0.000000 0.000000 15 N 2 XX -0.013818 0.161312 0.000000 0.102929 -0.152874 16 N 2 YY 0.011255 0.238010 0.000000 -0.103479 0.182956 17 N 2 ZZ 0.023307 0.121596 0.000000 -0.085340 -0.132244 18 N 2 XY -0.012591 -0.070689 0.000000 -0.012657 -0.058336 19 N 2 XZ 0.000000 0.000000 -0.051382 0.000000 0.000000 20 N 2 YZ 0.000000 0.000000 -0.000010 0.000000 0.000000 21 O 3 S -0.102277 0.010138 0.000000 -0.052692 -0.000368 22 O 3 S 0.186550 0.323863 0.000000 0.046179 0.426247 23 O 3 X -0.241365 0.084114 0.000000 -0.274934 0.257930 24 O 3 Y 0.002664 -0.039290 0.000000 -0.036951 0.280729 25 O 3 Z 0.000000 0.000000 -0.138958 0.000000 0.000000 26 O 3 S 2.300760 -0.485790 0.000000 -0.368926 -0.606347 27 O 3 X -1.407262 0.033736 0.000000 -0.143198 -0.494741 28 O 3 Y -0.029908 -0.085852 0.000000 0.005619 -0.014124 29 O 3 Z 0.000000 0.000000 -0.038952 0.000000 0.000000 30 O 3 XX 0.084008 0.142802 0.000000 -0.292642 0.182946 31 O 3 YY -0.023285 0.096684 0.000000 0.052128 0.173967 32 O 3 ZZ -0.025856 0.090097 0.000000 0.061233 0.111768 33 O 3 XY -0.006652 0.088217 0.000000 0.008731 0.020563 34 O 3 XZ 0.000000 0.000000 0.116272 0.000000 0.000000 35 O 3 YZ 0.000000 0.000000 0.000307 0.000000 0.000000 16 17 18 19 20 1.0748 1.1269 1.1976 1.2155 1.5840 A' A' A' A'' A' 1 H 1 S 0.491109 -0.078130 0.362864 0.000000 0.167797 2 H 1 S -0.976780 -1.435935 0.257451 0.000000 0.118383 3 H 1 X -0.087248 0.006003 0.060700 0.000000 0.049781 4 H 1 Y 0.098931 0.116527 0.000941 0.000000 -0.032456 5 H 1 Z 0.000000 0.000000 0.000000 -0.005201 0.000000 6 N 2 S 0.045071 -0.056984 0.035503 0.000000 0.008514 7 N 2 S -0.365512 -1.029169 0.239719 0.000000 0.586157 8 N 2 X 0.202703 0.283093 -0.037113 0.000000 -0.018264 9 N 2 Y -0.268256 -0.466510 0.208137 0.000000 -0.039211 10 N 2 Z 0.000000 0.000000 0.000000 0.200292 0.000000 11 N 2 S 1.130121 2.213551 -0.729077 0.000000 -4.304450 12 N 2 X -0.196775 -0.532318 0.013729 0.000000 -2.265495 13 N 2 Y 0.472297 1.211585 -1.030504 0.000000 -0.134180 14 N 2 Z 0.000000 0.000000 0.000000 -0.572013 0.000000 15 N 2 XX 0.153900 -0.372554 0.110011 0.000000 -0.154265 16 N 2 YY 0.030398 -0.158980 0.137847 0.000000 0.293970 17 N 2 ZZ -0.175269 -0.099613 -0.066575 0.000000 0.012797 18 N 2 XY -0.083580 -0.041519 -0.095295 0.000000 -0.026541 19 N 2 XZ 0.000000 0.000000 0.000000 -0.083697 0.000000 20 N 2 YZ 0.000000 0.000000 0.000000 -0.000397 0.000000 21 O 3 S -0.021138 0.002817 -0.008118 0.000000 -0.101521 22 O 3 S -0.452063 -0.103371 0.017886 0.000000 -1.633784 23 O 3 X -0.617777 0.281700 -0.145070 0.000000 0.355195 24 O 3 Y 0.182605 -0.317768 -0.798181 0.000000 0.034883 25 O 3 Z 0.000000 0.000000 0.000000 -0.948651 0.000000 26 O 3 S 0.703955 0.125600 0.155388 0.000000 5.873167 27 O 3 X 0.886144 -0.448192 0.123450 0.000000 -2.416785 28 O 3 Y -0.184517 0.169961 1.292079 0.000000 0.006724 29 O 3 Z 0.000000 0.000000 0.000000 1.246170 0.000000 30 O 3 XX -0.280974 0.033322 -0.018863 0.000000 -0.474500 31 O 3 YY -0.171036 -0.041197 0.028669 0.000000 -0.339044 32 O 3 ZZ -0.174833 0.038812 -0.056145 0.000000 -0.478985 33 O 3 XY 0.051445 0.042849 0.041755 0.000000 0.033562 34 O 3 XZ 0.000000 0.000000 0.000000 0.035267 0.000000 35 O 3 YZ 0.000000 0.000000 0.000000 0.002149 0.000000 21 22 23 24 25 1.6703 1.7130 1.8086 2.0188 2.1273 A'' A' A'' A' A'' 1 H 1 S 0.000000 0.023961 0.000000 -0.472184 0.000000 2 H 1 S 0.000000 -0.164363 0.000000 -0.210100 0.000000 3 H 1 X 0.000000 0.287154 0.000000 -0.010621 0.000000 4 H 1 Y 0.000000 0.139493 0.000000 -0.096308 0.000000 5 H 1 Z 0.351459 0.000000 -0.019354 0.000000 -0.379019 6 N 2 S 0.000000 0.006053 0.000000 -0.033625 0.000000 7 N 2 S 0.000000 -0.045740 0.000000 -0.311324 0.000000 8 N 2 X 0.000000 -0.042844 0.000000 0.044566 0.000000 9 N 2 Y 0.000000 -0.210622 0.000000 -0.010802 0.000000 10 N 2 Z 0.036625 0.000000 -0.240398 0.000000 0.050314 11 N 2 S 0.000000 0.126423 0.000000 1.441584 0.000000 12 N 2 X 0.000000 -0.139029 0.000000 0.413762 0.000000 13 N 2 Y 0.000000 0.196008 0.000000 0.498351 0.000000 14 N 2 Z -0.144280 0.000000 0.086564 0.000000 0.111830 15 N 2 XX 0.000000 0.016873 0.000000 0.019079 0.000000 16 N 2 YY 0.000000 0.295170 0.000000 0.057616 0.000000 17 N 2 ZZ 0.000000 -0.288696 0.000000 -0.256721 0.000000 18 N 2 XY 0.000000 0.509229 0.000000 -0.248771 0.000000 19 N 2 XZ -0.153794 0.000000 0.605684 0.000000 -0.089503 20 N 2 YZ 0.673305 0.000000 0.205194 0.000000 -0.285579 21 O 3 S 0.000000 -0.004136 0.000000 0.015829 0.000000 22 O 3 S 0.000000 0.056801 0.000000 0.230473 0.000000 23 O 3 X 0.000000 -0.078279 0.000000 0.019836 0.000000 24 O 3 Y 0.000000 -0.091608 0.000000 0.091268 0.000000 25 O 3 Z 0.052488 0.000000 -0.208631 0.000000 0.033241 26 O 3 S 0.000000 0.006136 0.000000 -1.103581 0.000000 27 O 3 X 0.000000 0.066432 0.000000 0.425844 0.000000 28 O 3 Y 0.000000 -0.145504 0.000000 -0.165581 0.000000 29 O 3 Z 0.059838 0.000000 -0.028296 0.000000 -0.054127 30 O 3 XX 0.000000 0.017760 0.000000 0.072788 0.000000 31 O 3 YY 0.000000 0.219080 0.000000 0.763305 0.000000 32 O 3 ZZ 0.000000 -0.218032 0.000000 -0.707875 0.000000 33 O 3 XY 0.000000 -0.405129 0.000000 0.220750 0.000000 34 O 3 XZ 0.129920 0.000000 -0.531366 0.000000 0.090032 35 O 3 YZ 0.372234 0.000000 0.195600 0.000000 0.881844 26 27 28 29 30 2.4635 2.5186 2.7689 2.8330 2.9152 A' A' A' A'' A'' 1 H 1 S -0.518691 -0.328998 0.274384 0.000000 0.000000 2 H 1 S -0.074637 -0.023642 -0.286791 0.000000 0.000000 3 H 1 X 0.579421 -0.461258 0.012950 0.000000 0.000000 4 H 1 Y -0.040726 -0.380949 0.378243 0.000000 0.000000 5 H 1 Z 0.000000 0.000000 0.000000 0.914485 0.328766 6 N 2 S -0.032178 -0.060535 -0.074970 0.000000 0.000000 7 N 2 S -0.237485 -0.276169 0.010376 0.000000 0.000000 8 N 2 X -0.053173 0.119134 -0.029815 0.000000 0.000000 9 N 2 Y -0.023103 -0.196301 0.192878 0.000000 0.000000 10 N 2 Z 0.000000 0.000000 0.000000 -0.099815 0.159630 11 N 2 S 0.748001 1.535826 0.527138 0.000000 0.000000 12 N 2 X -0.070989 0.890857 0.393979 0.000000 0.000000 13 N 2 Y 0.580377 0.173097 -0.000221 0.000000 0.000000 14 N 2 Z 0.000000 0.000000 0.000000 -0.389129 0.298064 15 N 2 XX 0.013311 0.359930 0.900415 0.000000 0.000000 16 N 2 YY 0.312303 0.146310 -0.731794 0.000000 0.000000 17 N 2 ZZ -0.589312 -0.848019 -0.468186 0.000000 0.000000 18 N 2 XY 0.000364 -0.215798 0.194615 0.000000 0.000000 19 N 2 XZ 0.000000 0.000000 0.000000 -0.226824 1.008641 20 N 2 YZ 0.000000 0.000000 0.000000 -0.715636 -0.237138 21 O 3 S -0.007983 0.008556 -0.029033 0.000000 0.000000 22 O 3 S 0.117150 0.034208 -0.497078 0.000000 0.000000 23 O 3 X -0.028088 0.304151 0.588486 0.000000 0.000000 24 O 3 Y 0.141627 -0.042985 -0.018597 0.000000 0.000000 25 O 3 Z 0.000000 0.000000 0.000000 -0.020533 -0.047309 26 O 3 S -0.268542 -1.228233 0.242684 0.000000 0.000000 27 O 3 X 0.119003 0.386340 -0.244079 0.000000 0.000000 28 O 3 Y -0.395411 0.126612 -0.049551 0.000000 0.000000 29 O 3 Z 0.000000 0.000000 0.000000 0.266211 -0.451321 30 O 3 XX 0.119139 0.009098 -0.033457 0.000000 0.000000 31 O 3 YY -0.405566 -0.271677 -0.195137 0.000000 0.000000 32 O 3 ZZ 0.266892 0.146900 -0.324069 0.000000 0.000000 33 O 3 XY 0.545746 -0.441469 0.246521 0.000000 0.000000 34 O 3 XZ 0.000000 0.000000 0.000000 -0.403376 0.982115 35 O 3 YZ 0.000000 0.000000 0.000000 0.247029 0.076077 31 32 33 34 35 3.1426 3.2308 3.6424 3.8505 4.0867 A' A' A' A' A' 1 H 1 S 0.245224 -0.153068 -1.010095 0.438297 -0.443307 2 H 1 S 0.170337 -0.167603 -0.763000 -0.334975 0.142422 3 H 1 X 0.528638 -0.537222 -0.362924 -0.006728 -0.136580 4 H 1 Y 0.035598 0.023996 1.194793 -0.361220 0.581842 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 2 S -0.025306 0.006852 -0.178065 -0.274643 0.287169 7 N 2 S -0.254466 -0.676666 0.545481 0.912837 -0.627389 8 N 2 X -0.698604 -0.843974 -0.227800 -0.073095 0.135839 9 N 2 Y -0.167197 0.162174 0.525610 -0.215245 0.310261 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 2 S -1.932543 -1.213707 2.057797 -0.235372 -2.801942 12 N 2 X -1.085190 -0.733434 0.020803 -0.791992 -0.952276 13 N 2 Y -0.521527 0.368657 0.697475 0.114559 -0.036713 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 XX -0.426780 -0.721152 -0.824519 -1.161333 1.037012 16 N 2 YY -0.289362 0.567346 0.493205 -1.068731 1.334832 17 N 2 ZZ 0.207471 0.175537 -0.824429 -0.719088 0.867216 18 N 2 XY -0.745414 0.564768 -0.625016 0.289309 -0.295189 19 N 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 3 S -0.056050 -0.005346 0.068191 -0.334649 -0.358883 22 O 3 S -0.532825 -0.435496 0.276679 0.194637 -0.077080 23 O 3 X -0.146042 -0.285767 -0.247808 -0.103794 0.316221 24 O 3 Y 0.074787 -0.071360 0.030207 -0.025867 0.013550 25 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 3 S 2.652249 1.892133 -1.128957 3.372561 3.944799 27 O 3 X -1.464796 -1.294649 0.396770 -1.002996 -0.808655 28 O 3 Y 0.350484 -0.228960 -0.010720 -0.056873 0.064617 29 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 3 XX 0.914193 1.225499 0.187976 -0.687112 -1.243499 31 O 3 YY -0.503836 -0.427518 0.178305 -1.161687 -1.248044 32 O 3 ZZ -0.549608 -0.408165 0.334291 -1.231749 -1.170321 33 O 3 XY -0.665350 0.466715 -0.169479 0.128440 -0.116060 34 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 52.38% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.53650 0.50186 2 H 1 S 0.17559 0.28390 3 H 1 X 0.00384 0.01301 4 H 1 Y 0.01580 0.03770 5 H 1 Z 0.00229 0.00704 6 N 2 S 1.99616 1.97709 7 N 2 S 0.86126 0.56177 8 N 2 X 0.81328 0.75940 9 N 2 Y 0.92584 0.83382 10 N 2 Z 0.46610 0.42644 11 N 2 S 0.82644 0.45726 12 N 2 X 0.18168 0.36460 13 N 2 Y 0.50414 0.56520 14 N 2 Z 0.33842 0.37827 15 N 2 XX 0.02971 0.22389 16 N 2 YY 0.00616 0.18315 17 N 2 ZZ -0.00674 0.16539 18 N 2 XY 0.02665 0.07374 19 N 2 XZ 0.02154 0.03115 20 N 2 YZ 0.00037 0.00022 21 O 3 S 1.99568 1.97755 22 O 3 S 0.94265 0.73021 23 O 3 X 0.88081 0.82800 24 O 3 Y 1.25192 1.21398 25 O 3 Z 0.65429 0.61012 26 O 3 S 0.92808 0.48077 27 O 3 X 0.36537 0.49379 28 O 3 Y 0.69161 0.69521 29 O 3 Z 0.49758 0.52341 30 O 3 XX 0.03013 0.20278 31 O 3 YY 0.00503 0.17232 32 O 3 ZZ 0.00242 0.17051 33 O 3 XY 0.01000 0.03308 34 O 3 XZ 0.01937 0.02332 35 O 3 YZ 0.00003 0.00003 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.5118518 2 0.3010959 6.4034195 3 -0.0789296 0.2865080 8.0673802 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.734018 0.265982 0.843517 0.156483 2 N 6.991023 0.008977 7.001384 -0.001384 3 O 8.274959 -0.274959 8.155100 -0.155100 ------------------------------- 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 1.033 0.876 2 3 1.175 1.843 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.884 0.884 0.000 2 N 2.720 2.720 0.000 3 O 1.851 1.851 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.160692 0.061884 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.162810 1.602805 0.000000 1.980179 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 50.00% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-CCL TOTAL NUMBER OF MOS = 35 NUMBER OF OCCUPIED MOS = 8 NUMBER OF FROZEN CORE MOS = 2 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 2 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 35 TOTAL NUMBER OF MOLECULAR ORBITALS = 35 TOTAL NUMBER OF ATOMIC ORBITALS = 35 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 = -117.1512610719 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 793847 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 83120 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 62.07% CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 581124 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 167781 WORDS. 83120 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 151 [IJ|KL] TYPE, 1943 [AJ|KL] TYPE, 4376 [AB|IJ] TYPE, 7125 [IA|BJ] TYPE, 32246 [AB|CI] TYPE, 37279 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 63.89% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 251136 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.3370608875 CONV.: -8.4614E-03 ITER: 2 CCSD CORR. ENERGY: -0.3448251300 CONV.: -1.1273E-02 ITER: 3 CCSD CORR. ENERGY: -0.3459642584 CONV.: -3.8824E-03 ITER: 4 CCSD CORR. ENERGY: -0.3467420792 CONV.: 1.7201E-02 ITER: 5 CCSD CORR. ENERGY: -0.3467664666 CONV.: 1.7078E-02 ITER: 6 CCSD CORR. ENERGY: -0.3473452629 CONV.: 1.4830E-02 ITER: 7 CCSD CORR. ENERGY: -0.3489962219 CONV.: 7.5248E-03 ITER: 8 CCSD CORR. ENERGY: -0.3505457650 CONV.: -1.0526E-03 ITER: 9 CCSD CORR. ENERGY: -0.3507130473 CONV.: -9.6046E-05 ITER: 10 CCSD CORR. ENERGY: -0.3507240131 CONV.: -5.6188E-05 ITER: 11 CCSD CORR. ENERGY: -0.3507241320 CONV.: -3.1360E-05 ITER: 12 CCSD CORR. ENERGY: -0.3507253374 CONV.: -1.7308E-05 ITER: 13 CCSD CORR. ENERGY: -0.3507254701 CONV.: -7.5149E-06 ITER: 14 CCSD CORR. ENERGY: -0.3507253657 CONV.: -3.4567E-06 ITER: 15 CCSD CORR. ENERGY: -0.3507254373 CONV.: -8.4673E-07 ITER: 16 CCSD CORR. ENERGY: -0.3507254579 CONV.: -2.8477E-07 ITER: 17 CCSD CORR. ENERGY: -0.3507254834 CONV.: -2.3253E-07 ITER: 18 CCSD CORR. ENERGY: -0.3507254945 CONV.: -9.2662E-08 ITER: 19 CCSD CORR. ENERGY: -0.3507254982 CONV.: -9.2662E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.3387925817 CCSD CORRELATION ENERGY: -0.3507254982 T1 DIAGNOSTIC = 0.01448788 NORM OF THE T1 VECTOR= 0.05018748 NORM OF THE T2 VECTOR= 0.32042020 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.026205 FOR I= 8 -> A= 10 T1 AMPLITUDE IS 0.022512 FOR I= 7 -> A= 9 T1 AMPLITUDE IS 0.022130 FOR I= 7 -> A= 13 T1 AMPLITUDE IS 0.013344 FOR I= 7 -> A= 19 T1 AMPLITUDE IS -0.012333 FOR I= 7 -> A= 23 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.146352 FOR I,J= 7 7 -> A,B= 9 9 T2 AMPLITUDE IS -0.050489 FOR I,J= 8 8 -> A,B= 9 9 T2 AMPLITUDE IS -0.034333 FOR I,J= 4 4 -> A,B= 9 9 T2 AMPLITUDE IS 0.032618 FOR I,J= 7 7 -> A,B= 9 19 T2 AMPLITUDE IS -0.030584 FOR I,J= 8 8 -> A,B= 10 10 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.89 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 60.22% SUMMARY OF RESULTS REFERENCE ENERGY: -129.7891059395 MBPT(2) ENERGY: -130.1278985212 CORR.E= -0.3387925817 CCSD ENERGY: -130.1398314377 CORR.E= -0.3507254982 THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... -------------------------- EQUATION-OF-MOTION PROGRAM -------------------------- ------------------------------------------------------- K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL ------------------------------------------------------- CARRYING OUT CR-CCL CALCULATION. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 164187 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 282285 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 170019 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 175851 WORDS. MEMORY USAGE BY WDEX: 164187 NEEDED, 999967 AVAILABLE MEMORY USAGE BY INTQUAT2: 216675 NEEDED, 999967 AVAILABLE MEMORY USAGE BY BAR3: 67554 NEEDED, 999967 AVAILABLE MEMORY USAGE BY DENR3: 49875 NEEDED, 999967 AVAILABLE MEMORY USAGE BY DENCI3: 49077 NEEDED, 999967 AVAILABLE MEMORY USAGE BY EXTIB: 78894 NEEDED, 999967 AVAILABLE MEMORY USAGE BY LAMBDIIS: 349339 NEEDED, 999967 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.027154667 2 0.005073309 3 0.002467363 4 0.000762990 5 0.000297003 6 0.000162898 7 0.000064763 8 0.000023365 9 0.000010656 10 0.000006348 11 0.000002129 12 0.000000920 13 0.000000278 14 0.000000182 15 0.000000070 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A' THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.1367263826 FOR I,J -> A,B = 5 5 7 7 MEMORY USAGE BY DAVPR: 243649 NEEDED, 999967 AVAILABLE MEMORY USAGE BY D.M. CALC.: 137714 NEEDED, 999967 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. -0.331600474 0.561898477 0.000000000 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9849 1.9714 1.9749 1.9615 1.9188 1.9563 0.0827 0.0289 0.0305 0.0112 0.0065 0.0062 0.0092 0.0001 0.0008 0.0147 0.0021 0.0001 0.0050 0.0055 0.0056 0.0038 0.0036 0.0021 0.0012 0.0021 0.0005 0.0009 0.0015 0.0005 0.0002 0.0002 0.0065 THERE ARE 4.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 11.77 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.23 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES. RIGHT EOM-CC NATURAL ORBITALS ----------------------------- NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, BUT ARE NOT PRINTED OUT. 1 2 3 4 5 2.0000 2.0000 1.9849 1.9749 1.9714 A' A' A' A' A' 1 H 1 S -0.000113 -0.000062 0.052524 -0.022744 0.177345 2 H 1 S -0.000253 0.000630 0.006879 -0.032841 0.007071 3 H 1 X -0.000047 -0.000151 0.002226 0.002875 0.006124 4 H 1 Y 0.000040 0.000409 -0.009026 0.003750 -0.018093 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 2 S 0.000072 0.995214 -0.110961 0.084778 -0.155936 7 N 2 S 0.000320 0.024024 0.231163 -0.200978 0.357859 8 N 2 X -0.000062 0.002155 0.062197 0.075193 -0.048784 9 N 2 Y 0.000009 0.001635 -0.009322 0.202919 0.180713 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 2 S -0.000221 0.000172 0.138236 -0.212246 0.359356 12 N 2 X -0.000562 0.000268 -0.034014 0.044295 -0.022491 13 N 2 Y 0.000219 -0.000841 -0.014303 0.079127 0.070551 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 XX -0.000857 -0.002256 0.021316 0.005476 -0.012326 16 N 2 YY 0.000065 -0.002880 -0.013263 0.005439 0.010023 17 N 2 ZZ 0.000074 -0.003696 -0.008984 -0.002643 -0.007626 18 N 2 XY -0.000007 0.000000 -0.001078 0.036510 0.010062 19 N 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 3 S 0.994734 -0.000256 -0.202343 -0.056037 0.088504 22 O 3 S 0.021068 0.000356 0.456405 0.128712 -0.207225 23 O 3 X -0.001807 0.000099 0.006135 0.086490 -0.215570 24 O 3 Y 0.000065 -0.000053 -0.026780 0.534960 0.230534 25 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 3 S 0.004249 -0.001124 0.434679 0.178988 -0.323954 27 O 3 X 0.000075 0.001252 0.030229 0.034404 -0.092942 28 O 3 Y -0.000067 0.000126 -0.014540 0.361500 0.145063 29 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 3 XX -0.003473 -0.001018 0.011538 -0.011370 0.024606 31 O 3 YY -0.003739 0.000125 -0.004599 0.003699 -0.003657 32 O 3 ZZ -0.004203 0.000310 -0.001917 -0.000490 -0.004647 33 O 3 XY 0.000023 0.000091 0.000983 -0.027102 -0.014573 34 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 1.9615 1.9563 1.9188 0.0827 0.0305 A' A' A'' A'' A' 1 H 1 S 0.162331 0.241162 0.000000 0.000000 0.336844 2 H 1 S 0.110998 0.242295 0.000000 0.000000 0.286129 3 H 1 X -0.004469 0.007078 0.000000 0.000000 0.010382 4 H 1 Y -0.009667 -0.002976 0.000000 0.000000 0.015904 5 H 1 Z 0.000000 0.000000 0.009133 -0.012190 0.000000 6 N 2 S -0.000666 0.064393 0.000000 0.000000 -0.031794 7 N 2 S -0.014223 -0.137531 0.000000 0.000000 0.134182 8 N 2 X -0.451807 0.194314 0.000000 0.000000 0.692795 9 N 2 Y 0.115647 0.468375 0.000000 0.000000 -0.416169 10 N 2 Z 0.000000 0.000000 0.408605 -0.630682 0.000000 11 N 2 S 0.157784 -0.378089 0.000000 0.000000 0.081455 12 N 2 X -0.133475 0.154605 0.000000 0.000000 0.285841 13 N 2 Y 0.037228 0.304856 0.000000 0.000000 -0.013154 14 N 2 Z 0.000000 0.000000 0.236950 -0.274472 0.000000 15 N 2 XX -0.040367 0.010233 0.000000 0.000000 -0.059044 16 N 2 YY 0.027641 0.035201 0.000000 0.000000 0.071187 17 N 2 ZZ 0.005926 -0.013448 0.000000 0.000000 0.002023 18 N 2 XY -0.017680 -0.011964 0.000000 0.000000 -0.029239 19 N 2 XZ 0.000000 0.000000 0.040300 0.011651 0.000000 20 N 2 YZ 0.000000 0.000000 0.013446 0.002600 0.000000 21 O 3 S 0.004629 -0.013353 0.000000 0.000000 0.071487 22 O 3 S -0.021069 0.050953 0.000000 0.000000 -0.232353 23 O 3 X 0.472395 -0.085002 0.000000 0.000000 0.576388 24 O 3 Y -0.040643 -0.331958 0.000000 0.000000 0.218067 25 O 3 Z 0.000000 0.000000 0.475111 0.632537 0.000000 26 O 3 S 0.128341 -0.033280 0.000000 0.000000 -0.423435 27 O 3 X 0.252722 -0.036673 0.000000 0.000000 0.147933 28 O 3 Y -0.042230 -0.307839 0.000000 0.000000 -0.148051 29 O 3 Z 0.000000 0.000000 0.290734 0.191343 0.000000 30 O 3 XX -0.036170 0.005736 0.000000 0.000000 0.082605 31 O 3 YY 0.007561 0.005171 0.000000 0.000000 -0.018912 32 O 3 ZZ 0.006536 0.003400 0.000000 0.000000 0.008870 33 O 3 XY -0.001589 -0.005879 0.000000 0.000000 0.029698 34 O 3 XZ 0.000000 0.000000 -0.040507 0.019832 0.000000 35 O 3 YZ 0.000000 0.000000 0.002593 -0.001949 0.000000 11 12 13 14 15 0.0289 0.0147 0.0112 0.0092 0.0065 A' A' A' A' A'' 1 H 1 S -0.476257 0.081361 -0.064872 0.228683 0.000000 2 H 1 S -0.431035 -0.039805 0.027139 -0.152001 0.000000 3 H 1 X 0.015346 0.039431 0.012390 -0.011689 0.000000 4 H 1 Y -0.013493 0.012001 -0.009967 -0.003511 0.000000 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.092610 6 N 2 S -0.107938 -0.033063 -0.083678 0.075365 0.000000 7 N 2 S 0.434866 0.295598 0.921330 -0.620385 0.000000 8 N 2 X 0.309071 -0.147726 -0.382296 0.317189 0.000000 9 N 2 Y 0.596625 -0.542274 -0.211279 0.153736 0.000000 10 N 2 Z 0.000000 0.000000 0.000000 0.000000 -0.583927 11 N 2 S 0.442475 -0.162116 -0.868609 0.197083 0.000000 12 N 2 X 0.010205 0.191175 0.268176 -0.410657 0.000000 13 N 2 Y -0.040033 0.282179 0.481506 -0.408559 0.000000 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.493449 15 N 2 XX -0.041672 -0.076428 -0.117264 0.171141 0.000000 16 N 2 YY -0.036052 -0.052463 -0.088046 0.146018 0.000000 17 N 2 ZZ 0.016145 -0.039404 -0.096497 0.061428 0.000000 18 N 2 XY 0.054332 0.191104 -0.018139 -0.036580 0.000000 19 N 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.052115 20 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.342267 21 O 3 S 0.044215 -0.002293 -0.079883 -0.125529 0.000000 22 O 3 S -0.172265 0.043861 0.696166 0.969498 0.000000 23 O 3 X 0.496648 0.024309 0.276271 0.378683 0.000000 24 O 3 Y -0.283766 -0.766538 0.343458 -0.218295 0.000000 25 O 3 Z 0.000000 0.000000 0.000000 0.000000 -0.559260 26 O 3 S -0.164581 -0.075068 -0.327334 -0.410634 0.000000 27 O 3 X 0.035303 -0.048986 -0.491520 -0.474985 0.000000 28 O 3 Y 0.199258 0.800148 -0.560208 0.429802 0.000000 29 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.591857 30 O 3 XX 0.046939 0.013801 -0.051836 -0.208935 0.000000 31 O 3 YY -0.037706 0.003715 -0.087151 -0.151513 0.000000 32 O 3 ZZ -0.002774 -0.010091 -0.081984 -0.166965 0.000000 33 O 3 XY -0.028213 -0.097070 -0.042382 0.094134 0.000000 34 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.199922 35 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.179043 16 17 18 19 20 0.0065 0.0062 0.0056 0.0055 0.0050 A' A' A'' A' A'' 1 H 1 S 0.168030 0.025992 0.000000 0.145685 0.000000 2 H 1 S -0.193064 0.100777 0.000000 -0.020322 0.000000 3 H 1 X -0.014407 -0.057583 0.000000 0.089536 0.000000 4 H 1 Y -0.072815 -0.031035 0.000000 -0.006199 0.000000 5 H 1 Z 0.000000 0.000000 0.018458 0.000000 0.083757 6 N 2 S -0.029689 -0.027856 0.000000 0.004861 0.000000 7 N 2 S 0.421034 0.325477 0.000000 0.167655 0.000000 8 N 2 X -0.131838 0.243742 0.000000 -0.032744 0.000000 9 N 2 Y 0.127250 -0.102065 0.000000 0.085375 0.000000 10 N 2 Z 0.000000 0.000000 -0.052081 0.000000 0.300329 11 N 2 S -0.343159 -0.176233 0.000000 -0.292192 0.000000 12 N 2 X 0.080328 -0.415637 0.000000 -0.050972 0.000000 13 N 2 Y -0.163787 0.097839 0.000000 -0.345751 0.000000 14 N 2 Z 0.000000 0.000000 -0.173095 0.000000 -0.139522 15 N 2 XX -0.111578 0.422218 0.000000 -0.059467 0.000000 16 N 2 YY 0.131688 -0.338028 0.000000 0.536827 0.000000 17 N 2 ZZ -0.188333 -0.223671 0.000000 -0.461956 0.000000 18 N 2 XY -0.430753 0.022610 0.000000 0.213480 0.000000 19 N 2 XZ 0.000000 0.000000 0.540925 0.000000 -0.272103 20 N 2 YZ 0.000000 0.000000 0.361400 0.000000 0.330981 21 O 3 S 0.013340 -0.011906 0.000000 0.000376 0.000000 22 O 3 S -0.092846 0.137082 0.000000 0.027839 0.000000 23 O 3 X -0.137328 -0.105431 0.000000 -0.109803 0.000000 24 O 3 Y -0.130206 0.001432 0.000000 0.007220 0.000000 25 O 3 Z 0.000000 0.000000 -0.127888 0.000000 0.384660 26 O 3 S 0.149859 -0.063794 0.000000 0.091750 0.000000 27 O 3 X 0.086989 0.446618 0.000000 0.080745 0.000000 28 O 3 Y 0.397556 -0.039092 0.000000 0.017092 0.000000 29 O 3 Z 0.000000 0.000000 0.005705 0.000000 -0.361789 30 O 3 XX 0.097523 0.436613 0.000000 0.050880 0.000000 31 O 3 YY 0.085343 -0.229971 0.000000 0.465149 0.000000 32 O 3 ZZ -0.084710 -0.263967 0.000000 -0.486787 0.000000 33 O 3 XY 0.564385 -0.044342 0.000000 -0.219422 0.000000 34 O 3 XZ 0.000000 0.000000 -0.512832 0.000000 0.211864 35 O 3 YZ 0.000000 0.000000 0.266598 0.000000 0.657772 21 22 23 24 25 0.0038 0.0036 0.0021 0.0021 0.0021 A' A'' A' A'' A' 1 H 1 S -0.364461 0.000000 -0.351935 0.000000 -0.015603 2 H 1 S 0.133456 0.000000 0.447200 0.000000 0.142575 3 H 1 X -0.082287 0.000000 0.163462 0.000000 0.040972 4 H 1 Y 0.061164 0.000000 0.239272 0.000000 0.051507 5 H 1 Z 0.000000 0.219661 0.000000 -0.110710 0.000000 6 N 2 S -0.010153 0.000000 -0.005722 0.000000 0.001562 7 N 2 S -0.026842 0.000000 -0.202444 0.000000 0.137892 8 N 2 X 0.211268 0.000000 -0.367979 0.000000 0.192944 9 N 2 Y -0.049067 0.000000 0.279966 0.000000 0.094804 10 N 2 Z 0.000000 0.091292 0.000000 0.601625 0.000000 11 N 2 S 0.148717 0.000000 0.204025 0.000000 -0.529258 12 N 2 X -0.115857 0.000000 0.293770 0.000000 -0.078650 13 N 2 Y 0.389771 0.000000 0.201851 0.000000 0.101487 14 N 2 Z 0.000000 -0.052926 0.000000 -0.639500 0.000000 15 N 2 XX 0.280408 0.000000 -0.344650 0.000000 0.920873 16 N 2 YY -0.416622 0.000000 0.132703 0.000000 -0.061014 17 N 2 ZZ 0.180270 0.000000 0.178801 0.000000 -0.638897 18 N 2 XY -0.123717 0.000000 0.652493 0.000000 0.433488 19 N 2 XZ 0.000000 -0.039917 0.000000 0.574791 0.000000 20 N 2 YZ 0.000000 0.683206 0.000000 0.110640 0.000000 21 O 3 S 0.014432 0.000000 -0.020803 0.000000 0.026838 22 O 3 S -0.200733 0.000000 0.336025 0.000000 -0.654233 23 O 3 X 0.295286 0.000000 -0.241003 0.000000 0.587565 24 O 3 Y 0.019328 0.000000 0.036382 0.000000 0.005571 25 O 3 Z 0.000000 0.188501 0.000000 -0.345177 0.000000 26 O 3 S 0.057562 0.000000 -0.413399 0.000000 0.526435 27 O 3 X -0.179094 0.000000 0.148844 0.000000 -0.475997 28 O 3 Y -0.117670 0.000000 -0.443998 0.000000 -0.231998 29 O 3 Z 0.000000 -0.224036 0.000000 0.443452 0.000000 30 O 3 XX -0.286596 0.000000 0.432641 0.000000 -0.415365 31 O 3 YY 0.809479 0.000000 -0.174229 0.000000 -0.012398 32 O 3 ZZ -0.524613 0.000000 -0.294568 0.000000 0.426109 33 O 3 XY 0.126216 0.000000 0.789000 0.000000 0.439924 34 O 3 XZ 0.000000 0.050141 0.000000 0.731595 0.000000 35 O 3 YZ 0.000000 -0.682591 0.000000 -0.030564 0.000000 26 27 28 29 30 0.0015 0.0012 0.0009 0.0008 0.0005 A' A' A'' A' A' 1 H 1 S -0.032137 1.516671 0.000000 -0.271695 0.008063 2 H 1 S 0.083256 -0.775641 0.000000 -1.232957 0.141424 3 H 1 X -0.082158 0.217954 0.000000 0.406232 0.899671 4 H 1 Y -0.026288 -0.380609 0.000000 -0.444764 0.429007 5 H 1 Z 0.000000 0.000000 -0.122188 0.000000 0.000000 6 N 2 S -0.041824 0.008273 0.000000 0.029308 -0.022088 7 N 2 S 1.175796 0.077850 0.000000 -0.807111 0.350009 8 N 2 X 0.838503 0.058216 0.000000 0.243036 0.232170 9 N 2 Y 0.030353 -0.207220 0.000000 -0.599870 0.057652 10 N 2 Z 0.000000 0.000000 0.234857 0.000000 0.000000 11 N 2 S 0.335019 -0.266937 0.000000 1.069021 0.611662 12 N 2 X -0.309860 0.037656 0.000000 -0.747813 0.248609 13 N 2 Y 0.107197 -0.393301 0.000000 1.585301 -0.421571 14 N 2 Z 0.000000 0.000000 -1.047241 0.000000 0.000000 15 N 2 XX -0.374148 0.203836 0.000000 0.013663 0.415251 16 N 2 YY -0.090037 -0.947768 0.000000 0.236195 -0.412295 17 N 2 ZZ -0.088980 0.485422 0.000000 0.027876 -0.169011 18 N 2 XY 0.293551 0.567774 0.000000 0.125331 -0.645447 19 N 2 XZ 0.000000 0.000000 -0.883466 0.000000 0.000000 20 N 2 YZ 0.000000 0.000000 0.131036 0.000000 0.000000 21 O 3 S 0.000998 0.022976 0.000000 -0.022922 -0.037450 22 O 3 S 0.566791 -0.228651 0.000000 -0.064323 0.182331 23 O 3 X -0.295947 0.058518 0.000000 -0.035461 0.060224 24 O 3 Y -0.004988 -0.013180 0.000000 0.123178 0.060580 25 O 3 Z 0.000000 0.000000 -0.296815 0.000000 0.000000 26 O 3 S -0.745694 0.175876 0.000000 0.543135 -0.506495 27 O 3 X 1.079945 -0.105754 0.000000 -0.049281 0.646647 28 O 3 Y -0.147561 0.015625 0.000000 -0.611789 0.245179 29 O 3 Z 0.000000 0.000000 1.116818 0.000000 0.000000 30 O 3 XX -1.008735 0.044445 0.000000 -0.045541 -0.550590 31 O 3 YY 0.349651 0.275806 0.000000 -0.081073 -0.035265 32 O 3 ZZ 0.455285 -0.062203 0.000000 -0.073896 -0.009412 33 O 3 XY 0.232909 0.175507 0.000000 0.254217 -0.343707 34 O 3 XZ 0.000000 0.000000 -0.743223 0.000000 0.000000 35 O 3 YZ 0.000000 0.000000 -0.033218 0.000000 0.000000 31 32 33 34 35 0.0005 0.0002 0.0002 0.0001 0.0001 A'' A' A' A' A' 1 H 1 S 0.000000 -0.135402 0.339648 -0.390332 0.329347 2 H 1 S 0.000000 -0.238025 -0.633473 -1.701900 1.331204 3 H 1 X 0.000000 0.175307 0.076895 -0.406527 0.301941 4 H 1 Y 0.000000 0.379987 -0.238691 1.202831 -0.166399 5 H 1 Z 1.059238 0.000000 0.000000 0.000000 0.000000 6 N 2 S 0.000000 -0.052557 -0.344178 0.040892 0.256953 7 N 2 S 0.000000 0.124648 0.615008 -0.225102 0.202794 8 N 2 X 0.000000 -0.363016 -0.342529 -0.071161 -0.144852 9 N 2 Y 0.000000 0.089801 -0.173135 0.321931 0.036214 10 N 2 Z 0.065644 0.000000 0.000000 0.000000 0.000000 11 N 2 S 0.000000 -0.389336 -0.375064 -0.207385 -7.200700 12 N 2 X 0.000000 -1.092778 -1.654237 -1.225029 -2.882713 13 N 2 Y 0.000000 0.141052 0.239811 1.146718 -1.074582 14 N 2 Z -0.533022 0.000000 0.000000 0.000000 0.000000 15 N 2 XX 0.000000 -0.848481 -1.580167 0.074927 0.316457 16 N 2 YY 0.000000 0.140346 -1.190707 0.945634 0.648835 17 N 2 ZZ 0.000000 -0.017601 -1.038133 0.060847 1.184729 18 N 2 XY 0.000000 -0.207462 0.106378 -0.292949 0.001024 19 N 2 XZ 0.071366 0.000000 0.000000 0.000000 0.000000 20 N 2 YZ -0.546174 0.000000 0.000000 0.000000 0.000000 21 O 3 S 0.000000 0.302847 -0.212243 -0.172596 -0.269541 22 O 3 S 0.000000 -0.104519 -0.537625 -0.360147 -1.059700 23 O 3 X 0.000000 -0.248356 -0.100470 0.048369 0.137510 24 O 3 Y 0.000000 0.018754 -0.006040 0.025612 -0.011066 25 O 3 Z -0.105326 0.000000 0.000000 0.000000 0.000000 26 O 3 S 0.000000 -1.162633 4.266919 2.879507 7.221145 27 O 3 X 0.000000 -0.705897 -1.966034 -0.684469 -2.756260 28 O 3 Y 0.000000 0.008299 -0.036491 -0.180355 0.243277 29 O 3 Z 0.312599 0.000000 0.000000 0.000000 0.000000 30 O 3 XX 0.000000 1.513969 0.070961 -0.534714 -0.459056 31 O 3 YY 0.000000 1.042613 -0.904910 -0.640126 -0.973325 32 O 3 ZZ 0.000000 1.095052 -0.931532 -0.622323 -0.961137 33 O 3 XY 0.000000 -0.058677 0.037442 0.017745 -0.101155 34 O 3 XZ -0.068140 0.000000 0.000000 0.000000 0.000000 35 O 3 YZ 0.103293 0.000000 0.000000 0.000000 0.000000 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 55.56% EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS ------------------ ------------------- CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH ------------------ ------------------- A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED BEGINNING TRIPLES CORRECTION FOR STATE 0 MEMORY REQUIRED FOR XINTQUA= 314523 MEMORY REQUIRED FOR XINTRIPL= 308853 MEMORY REQUIRED FOR XINTRIH= 208089 MEMORY REQUIRED FOR DEN12CR= 52812 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 575286 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE L2= -0.1367263826 FOR I,J -> A,B = 5 5 7 7 GROUND STATE CCSD TOTAL ENERGY= -130.1398314377 MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. 418, 463 (2005)] GROUND STATE CR-CC(2,3),A CORRECTION -0.009732, TOTAL E= -130.1495630426 GROUND STATE CR-CC(2,3),B CORRECTION -0.009219, TOTAL E= -130.1490507941 GROUND STATE CR-CC(2,3),C CORRECTION -0.011983, TOTAL E= -130.1518141624 GROUND STATE CR-CC(2,3),D CORRECTION -0.011917, TOTAL E= -130.1517479953 CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] GROUND STATE CR-CCSD(T)IA CORRECTION -0.007790, TOTAL E= -130.1476213358 GROUND STATE CR-CCSD(T)IB CORRECTION -0.007330, TOTAL E= -130.1471619284 GROUND STATE CR-CCSD(T)IC CORRECTION -0.009789, TOTAL E= -130.1496207906 GROUND STATE CR-CCSD(T)ID CORRECTION -0.009727, TOTAL E= -130.1495585840 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.008630, TOTAL E= -130.1484616387 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.008171, TOTAL E= -130.1480020382 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.010630, TOTAL E= -130.1504619237 GROUND STATE CR-CCSD(T)IID CORRECTION -0.010568, TOTAL E= -130.1503996881 SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D CCSD ENERGY: -130.1398314377 CORR.E= -0.3507254982 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -130.1495630426 CORR.E= -0.3604571031 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -130.1517479953 CORR.E= -0.3626420558 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 0.7 .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 0.69 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 62.08% -------------------------------------- CCSD PROPERTIES...FOR THE GROUND STATE USING THE EXPECTATION VALUE DENSITY -------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.54486 0.50685 2 H 1 S 0.20326 0.29697 3 H 1 X 0.00486 0.01425 4 H 1 Y 0.01493 0.03893 5 H 1 Z 0.00352 0.00871 6 N 2 S 1.99617 1.97702 7 N 2 S 0.86662 0.56688 8 N 2 X 0.80640 0.75161 9 N 2 Y 0.90746 0.81562 10 N 2 Z 0.52990 0.48452 11 N 2 S 0.83480 0.45912 12 N 2 X 0.18206 0.36134 13 N 2 Y 0.48477 0.55774 14 N 2 Z 0.32633 0.36530 15 N 2 XX 0.02348 0.22057 16 N 2 YY 0.00280 0.18207 17 N 2 ZZ -0.00402 0.17073 18 N 2 XY 0.03099 0.07815 19 N 2 XZ 0.02144 0.03058 20 N 2 YZ 0.00453 0.00429 21 O 3 S 1.99569 1.97752 22 O 3 S 0.94224 0.73222 23 O 3 X 0.88229 0.82810 24 O 3 Y 1.21599 1.18125 25 O 3 Z 0.67753 0.63017 26 O 3 S 0.93614 0.48210 27 O 3 X 0.35490 0.48718 28 O 3 Y 0.70276 0.70413 29 O 3 Z 0.43772 0.47150 30 O 3 XX 0.02520 0.20155 31 O 3 YY 0.00152 0.17208 32 O 3 ZZ 0.00303 0.17325 33 O 3 XY 0.01508 0.03707 34 O 3 XZ 0.02020 0.02609 35 O 3 YZ 0.00456 0.00456 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.6102550 2 0.2479630 6.5200363 3 -0.0867813 0.2457296 8.0558861 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.771437 0.228563 0.865713 0.134287 2 N 7.013729 -0.013729 7.025527 -0.025527 3 O 8.214834 -0.214834 8.108759 -0.108759 ------------------------------- 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 1.033 0.823 2 3 1.175 1.686 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.906 0.841 0.065 2 N 2.931 2.509 0.422 3 O 2.124 1.704 0.421 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.160692 0.061884 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.842851 1.428214 0.000000 1.658371 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 62.02% 793847 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:23 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.973 + 0.438 = 2.412 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 74037 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.dat -rw-r--r-- 1 nikita 1386 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F05 -rw-r--r-- 1 nikita 1260112 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F08 -rw-r--r-- 1 nikita 1084592 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F09 -rw-r--r-- 1 nikita 1897760 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F10 -rw-r--r-- 1 nikita 518144 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F70 -rw-r--r-- 1 nikita 2112480 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F71 -rw-r--r-- 1 nikita 13699368 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F72 -rw-r--r-- 1 nikita 9072 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F73 -rw-r--r-- 1 nikita 2939328 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F74 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F75 -rw-r--r-- 1 nikita 233280 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F76 -rw-r--r-- 1 nikita 4723920 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F77 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F80 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F81 -rw-r--r-- 1 nikita 209952 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F82 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F83 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F84 -rw-r--r-- 1 nikita 31104 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F85 -rw-r--r-- 1 nikita 4251528 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F86 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F87 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F88 -rw-r--r-- 1 nikita 211248 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F89 -rw-r--r-- 1 nikita 93312 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F90 -rw-r--r-- 1 nikita 139968 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F91 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F92 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F93 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F94 -rw-r--r-- 1 nikita 6480 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F95 -rw-r--r-- 1 nikita 1049760 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F96 -rw-r--r-- 1 nikita 422496 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F97 -rw-r--r-- 1 nikita 6480 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F98 -rw-r--r-- 1 nikita 1049760 Jun 20 13:29 /mnt/disk2/nikita/scr/exam32.F99 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:26 EDT 2013 0.259u 0.175s 0:07.30 5.7% 0+0k 0+0io 0pf+0w