----- GAMESS execution script 'rungms' ----- This job is running on host sri under operating system Linux at Sat Aug 4 01:26:51 KST 2018 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda8 885068976 369534544 470552428 44% /vhome GAMESS temporary binary files will be written to /vhome/chihiro/tmp GAMESS supplementary output files will be written to /home/chihiro/doc/research/hubb-chem/pre-CC/gms Copying input file H2O-RHF-mini.inp to your run's scratch directory... cp H2O-RHF-mini.inp /vhome/chihiro/tmp/H2O-RHF-mini.F05 unset echo /home/chihiro/arc/gamess/ddikick.x /home/chihiro/arc/gamess/gamess.00.x H2O-RHF-mini -ddi 1 2 sri:cpus=2 -scr /vhome/chihiro/tmp Distributed Data Interface kickoff program. Initiating 2 compute processes on 1 nodes to run the following command: /home/chihiro/arc/gamess/gamess.00.x H2O-RHF-mini ****************************************************** * GAMESS VERSION = 18 AUG 2016 (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 LINUX 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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, 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 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 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: ANNA POMOGAEVA, 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, JUNJI SEINO, YUYA NAKAJIMA, 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 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV PARALLEL VERSION RUNNING ON 2 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Sat Aug 4 01:26:51 2018 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=ENERGY $END INPUT CARD> $CONTRL SCFTYP=RHF $END INPUT CARD> $CONTRL MULT=1 ISPHER=1 $END INPUT CARD> $CONTRL NPRINT=4 $END INPUT CARD> $SYSTEM TIMLIM=525600 MWORDS=1000 MEMDDI=1 $END INPUT CARD> $BASIS EXTFIL=.T. GBASIS=HMINI $END INPUT CARD> $GUESS GUESS=HCORE $END INPUT CARD> $DATA INPUT CARD>Water molecule INPUT CARD>C1 INPUT CARD> O 8.0 0.0 0.00000 0.1173 INPUT CARD> H 1.0 0.0 0.7572 -0.4692 INPUT CARD> H 1.0 0.0 -0.7572 -0.4692 INPUT CARD> $END 1000000000 WORDS OF MEMORY AVAILABLE $BASIS REQUESTS READING THE "HMINI " BASIS SET FROM AN EXTERNAL FILE RUN TITLE --------- Water molecule THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE EXTERNAL BASIS SET FILE BEING READ IS "/home/chihiro/doc/research/hubb-chem/pre-CC/gms/H2O-RHF-mini.xtb" ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.2216648584 H 1.0 0.0000000000 1.4309005179 -0.8866594334 H 1.0 0.0000000000 -1.4309005179 -0.8866594334 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9577756 * 0.9577756 * 2 H 0.9577756 * 0.0000000 1.5144000 * 3 H 0.9577756 * 1.5144000 * 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) O 1 S 1 281.8665800 0.069060029113 1 S 2 42.4160000 0.393159165739 1 S 3 9.0956200 0.665669280618 2 S 4 11.4660300 -0.080819929529 2 S 5 0.8878600 0.582089492448 2 S 6 0.2788000 0.497159566502 3 P 7 8.0472400 0.124270988502 3 P 8 1.6684200 0.476593955905 3 P 9 0.3725100 0.613043943280 H 4 S 10 4.5018000 0.070452003325 4 S 11 0.6814440 0.407826019247 4 S 12 0.1513980 0.647752030571 H 5 S 13 4.5018000 0.070452003325 5 S 14 0.6814440 0.407826019247 5 S 15 0.1513980 0.647752030571 TOTAL NUMBER OF BASIS SET SHELLS = 5 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.1895344284 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE 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= 4 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 1 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 500000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000500000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP *** WARNING *** THREADED 2-ELECTRON INTEGRAL CODE ONLY WORKS WITH DIRECT HARTREE-FOCK INTOMP OPTION WAS IGNORED ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 7 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HCORE 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 HCORE ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 89371 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 1 1 1 1 1.0 4.804422441 2 1 1 1 1.0 0.619505881 2 2 1 1 1.0 1.111504405 2 1 2 1 1.0 0.100550917 2 2 2 1 1.0 0.220616062 2 2 2 2 1.0 0.813039133 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 3 3 1 1 1.0 1.096216801 4 4 1 1 1.0 1.096216801 5 5 1 1 1.0 1.096216801 3 1 3 1 1.0 0.029463157 4 1 4 1 1.0 0.029463157 5 1 5 1 1.0 0.029463157 3 3 2 1 1.0 0.215614117 4 4 2 1 1.0 0.215614117 5 5 2 1 1.0 0.215614117 3 2 3 1 1.0 0.036508406 4 2 4 1 1.0 0.036508406 5 2 5 1 1.0 0.036508406 3 3 2 2 1.0 0.785830660 4 4 2 2 1.0 0.785830660 5 5 2 2 1.0 0.785830660 3 2 3 2 1.0 0.168258502 4 2 4 2 1.0 0.168258502 5 2 5 2 1.0 0.168258502 3 3 3 3 1.0 0.815914448 4 3 4 3 1.0 0.041117426 4 4 3 3 1.0 0.733679595 4 4 4 4 1.0 0.815914448 5 3 5 3 1.0 0.041117426 5 4 5 4 1.0 0.041117426 5 5 3 3 1.0 0.733679595 5 5 4 4 1.0 0.733679595 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 34 5 5 5 5 1.0 0.815914448 7 1 1 1 1.0 0.184246197 7 2 1 1 1.0 0.437286531 7 1 2 1 1.0 0.028467611 7 2 2 1 1.0 0.087408512 7 1 2 2 1.0 0.060164036 7 2 2 2 1.0 0.355499359 7 4 1 1 1.0 -0.210867332 7 5 1 1 1.0 -0.163330283 7 1 4 1 1.0 -0.001011107 7 1 5 1 1.0 -0.000783167 7 4 2 1 1.0 -0.042585547 7 5 2 1 1.0 -0.032985239 7 2 4 1 1.0 -0.004612828 7 2 5 1 1.0 -0.003572931 7 1 4 2 1.0 -0.001533135 7 1 5 2 1.0 -0.001187512 7 4 2 2 1.0 -0.187316606 7 5 2 2 1.0 -0.145088734 7 2 4 2 1.0 -0.035991070 7 2 5 2 1.0 -0.027877394 7 3 3 1 1.0 0.010845995 7 4 4 1 1.0 0.012908076 7 4 5 1 1.0 0.001597214 7 5 4 1 1.0 0.001597214 7 5 5 1 1.0 0.012083140 7 1 3 3 1.0 0.058829302 7 1 4 4 1.0 0.058950147 7 1 5 4 1.0 0.000093602 7 1 5 5 1.0 0.058901803 7 3 3 2 1.0 0.063850207 7 4 4 2 1.0 0.083192006 7 4 5 2 1.0 0.014981465 7 5 4 2 1.0 0.014981465 7 5 5 2 1.0 0.075454313 7 2 3 3 1.0 0.341674732 7 2 4 4 1.0 0.349276158 7 2 5 4 1.0 0.005887793 7 2 5 5 1.0 0.346235205 7 3 4 3 1.0 -0.007800556 7 3 5 3 1.0 -0.006042031 7 4 3 3 1.0 -0.175533825 7 4 4 4 1.0 -0.195637009 7 4 5 4 1.0 -0.009529175 7 4 5 5 1.0 -0.178234842 7 5 3 3 1.0 -0.135962214 7 5 4 4 1.0 -0.139449358 7 5 5 4 1.0 -0.010501573 7 5 5 5 1.0 -0.150138387 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1895344284 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -73.9348693524 -73.9348693524 1.929041943 0.000000000 2 1 0 -75.4379781490 -1.5031087966 0.162617448 0.000000000 3 2 0 -75.4543755593 -0.0163974103 0.044455781 0.000000000 4 3 0 -75.4550400224 -0.0006644631 0.013997802 0.000000000 5 0 0 -75.4551311042 -0.0000910818 0.010816357 0.000000000 6 1 0 -75.4551542879 -0.0000231837 0.000371749 0.000000000 7 2 0 -75.4551544376 -0.0000001497 0.000124424 0.000000000 8 3 0 -75.4551544526 -0.0000000150 0.000042686 0.000000000 9 4 0 -75.4551544546 -0.0000000020 0.000020161 0.000000000 10 5 0 -75.4551544550 -0.0000000003 0.000009612 0.000000000 11 6 0 -75.4551544550 -0.0000000001 0.000004550 0.000000000 ----------------- 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 -75.4551544550 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.3691 -1.3442 -0.6806 -0.5488 -0.5037 A A A A A 1 O 1 S 0.990485 -0.220130 0.000000 -0.084921 0.000000 2 O 1 S 0.050042 0.857860 0.000000 0.478799 0.000000 3 O 1 X 0.000000 0.000000 0.000000 -0.000000 1.000000 4 O 1 Y 0.000000 0.000000 0.646010 -0.000000 0.000000 5 O 1 Z -0.007815 -0.159067 0.000000 0.832747 0.000000 6 H 2 S -0.012656 0.119464 0.429614 -0.211475 0.000000 7 H 3 S -0.012656 0.119464 -0.429614 -0.211475 0.000000 6 7 0.3754 0.5239 A A 1 O 1 S -0.120448 0.000000 2 O 1 S 0.948256 0.000000 3 O 1 X -0.000000 0.000000 4 O 1 Y -0.000000 1.023994 5 O 1 Z -0.673250 0.000000 6 H 2 S -0.811895 -0.991011 7 H 3 S -0.811895 0.991011 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.3966321068 TWO ELECTRON ENERGY = 37.7519432233 NUCLEAR REPULSION ENERGY = 9.1895344284 ------------------ TOTAL ENERGY = -75.4551544550 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.7519432233 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.9017295857 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1895344284 ------------------ TOTAL POTENTIAL ENERGY = -150.9602519340 TOTAL KINETIC ENERGY = 75.5050974790 VIRIAL RATIO (V/T) = 1.9993385477 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -46.8927464053 BARE H ENERGY= -122.3966321068 ELECTRONIC ENERGY = -84.6446892560 KINETIC ENERGY= 75.5050974790 N-N REPULSION= 9.1895344284 TOTAL ENERGY= -75.4551548276 SIGMA PART(1+2)= -76.8200104075 (K,V1,2)= 70.4877510348 -178.2423546580 30.9345932157 PI PART(1+2)= -7.8246788485 (K,V1,2)= 5.0173464442 -19.6593749277 6.8173496351 SIGMA SKELETON, ERROR= -67.6304759791 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.003314 1.693843 1.185423 1.790721 2.000000 2 -0.001657 0.153079 0.407288 0.104639 0.000000 3 -0.001657 0.153079 0.407288 0.104639 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99578 1.99594 2 O 1 S 1.86353 1.65192 3 O 1 X 2.00000 2.00000 4 O 1 Y 1.18542 1.22326 5 O 1 Z 1.62857 1.62385 6 H 2 S 0.66335 0.75251 7 H 3 S 0.66335 0.75251 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1349916 2 0.2691549 0.4874438 3 0.2691549 -0.0932494 0.4874438 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.673301 -0.673301 8.494981 -0.494981 2 H 0.663349 0.336651 0.752510 0.247490 3 H 0.663349 0.336651 0.752510 0.247490 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O 3.86 4.81 0.00 0.00 0.00 0.00 0.00 8.67 2 H 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.66 3 H 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.66 ------------------------------- 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 0.958 0.864 1 3 0.958 0.864 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.728 1.728 -0.000 2 H 0.887 0.887 0.000 3 H 0.887 0.887 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.097627 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.187225 2.187225 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Aug 4 01:26:51 2018 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. Note: The following floating-point exceptions are signalling: IEEE_DENORMAL ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.25 + 0.03 = 0.29 1: 0.14 + 0.00 = 0.14 ---------------------------------------- Note: The following floating-point exceptions are signalling: *** WARNING *** THREADED 2-ELECTRON INTEGRAL CODE ONLY WORKS WITH DIRECT HARTREE-FOCK INTOMP OPTION WAS IGNORED IEEE_DENORMAL ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node sri were: -rw-r--r-- 1 chihiro chihiro 542 Aug 4 01:26 /vhome/chihiro/tmp/H2O-RHF-mini.F05 -rw-r--r-- 1 chihiro chihiro 180016 Aug 4 01:26 /vhome/chihiro/tmp/H2O-RHF-mini.F08 -rw-r--r-- 1 chihiro chihiro 180016 Aug 4 01:26 /vhome/chihiro/tmp/H2O-RHF-mini.F08.001 -rw-r--r-- 1 chihiro chihiro 1505120 Aug 4 01:26 /vhome/chihiro/tmp/H2O-RHF-mini.F10 ls: No match. ls: No match. ls: No match. Sat Aug 4 01:26:54 KST 2018 0.137u 0.023s 0:03.19 4.7% 0+0k 0+24io 0pf+0w