----- GAMESS execution script 'rungms' ----- This job is running on host quad7 under operating system Linux at Wed Nov 15 13:27:29 CET 2017 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 1922860892 1593693036 231492132 88% /scr GAMESS temporary binary files will be written to /scr/giner GAMESS supplementary output files will be written to /scr/giner Copying input file ROHF_Ag.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /opt/gamess/gamess.00.x ROHF_Ag ****************************************************** * GAMESS VERSION = 5 DEC 2014 (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, 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, 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: CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE EXECUTION OF GAMESS BEGUN Wed Nov 15 13:27:29 2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP= RUN INPUT CARD> COORD= UNIQUE UNITS= BOHR INPUT CARD> RUNTYP= ENERGY INPUT CARD> SCFTYP= ROHF INPUT CARD> CITYP= NONE INPUT CARD> MULT= 2 INPUT CARD> ICHARG= +2 INPUT CARD> MAXIT=200 INPUT CARD> ISPHER=1 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MEMORY=350000000 INPUT CARD> MEMDDI=200 INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=MOREAD INPUT CARD> NORB=87 INPUT CARD> $END INPUT CARD> NORDER=1 INPUT CARD> IORDER(34)=31 INPUT CARD> IORDER(31)=34 INPUT CARD> INPUT CARD> $SCF INPUT CARD> DAMP=.F. SOSCF=.F. DEM=.F. SHIFT=.T. INPUT CARD> DIRSCF=.F. EXTRAP=.F. DIIS=.T. NOCONV=.F. INPUT CARD> COUPLE=.F. RSTRCT=.T. INPUT CARD> $END INPUT CARD> INPUT CARD> $TRANS INPUT CARD> DIRTRF=.FALSE. INPUT CARD> AOINTS=DIST INPUT CARD> $END INPUT CARD> INPUT CARD> $MCSCF INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T. INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. INPUT CARD> MAXIT=1000 INPUT CARD> $END INPUT CARD> INPUT CARD> $DRT INPUT CARD> NMCC=21 NDOC=10 NALP=1 NVAL=4 NEXT=0 ISTSYM=1 INPUT CARD> GROUP=C1 INPUT CARD> IEXCIT=2 INPUT CARD> MXNINT=6000000 INPUT CARD> NPRT=2 INPUT CARD> $END INPUT CARD> 350000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- BLALA THE POINT GROUP OF THE MOLECULE IS DN THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CU 29.0 0.0000000000 0.0000000000 0.0000000000 N 7.0 -2.6951374965 0.0000000000 2.6951374965 N 7.0 2.6951374965 0.0000000000 -2.6951374965 N 7.0 -2.6951374965 0.0000000000 -2.6951374965 N 7.0 2.6951374965 0.0000000000 2.6951374965 H 1.0 -3.2517012440 -1.7594000000 3.2517012440 H 1.0 3.2517012440 -1.7594000000 -3.2517012440 H 1.0 -3.2517012440 1.7594000000 -3.2517012440 H 1.0 3.2517012440 1.7594000000 3.2517012440 H 1.0 -4.3293319785 0.8793000000 2.1740705094 H 1.0 4.3293319785 0.8793000000 -2.1740705094 H 1.0 -4.3293319785 -0.8793000000 -2.1740705094 H 1.0 4.3293319785 -0.8793000000 2.1740705094 H 1.0 -2.1740705094 0.8793000000 4.3293319785 H 1.0 2.1740705094 0.8793000000 -4.3293319785 H 1.0 -2.1740705094 -0.8793000000 -4.3293319785 H 1.0 2.1740705094 -0.8793000000 4.3293319785 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CU 2 N 3 N 4 N 5 N 1 CU 0.0000000 2.0169591 * 2.0169591 * 2.0169591 * 2.0169591 * 2 N 2.0169591 * 0.0000000 4.0339182 2.8524109 * 2.8524109 * 3 N 2.0169591 * 4.0339182 0.0000000 2.8524109 * 2.8524109 * 4 N 2.0169591 * 2.8524109 * 2.8524109 * 0.0000000 4.0339182 5 N 2.0169591 * 2.8524109 * 2.8524109 * 4.0339182 0.0000000 6 H 2.6054987 * 1.0199560 * 4.5467773 3.2949579 3.2949579 7 H 2.6054987 * 4.5467773 1.0199560 * 3.2949579 3.2949579 8 H 2.6054987 * 3.2949579 3.2949579 1.0199560 * 4.5467773 9 H 2.6054987 * 3.2949579 3.2949579 4.5467773 1.0199560 * 10 H 2.6055124 * 1.0199912 * 4.5467852 2.7574627 * 3.7563330 11 H 2.6055124 * 4.5467852 1.0199912 * 3.7563330 2.7574627 * 12 H 2.6055124 * 2.7574627 * 3.7563330 1.0199912 * 4.5467852 13 H 2.6055124 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * 14 H 2.6055124 * 1.0199912 * 4.5467852 3.7563330 2.7574627 * 15 H 2.6055124 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 16 H 2.6055124 * 3.7563330 2.7574627 * 1.0199912 * 4.5467852 17 H 2.6055124 * 2.7574627 * 3.7563330 4.5467852 1.0199912 * 6 H 7 H 8 H 9 H 10 H 1 CU 2.6054987 * 2.6054987 * 2.6054987 * 2.6054987 * 2.6055124 * 2 N 1.0199560 * 4.5467773 3.2949579 3.2949579 1.0199912 * 3 N 4.5467773 1.0199560 * 3.2949579 3.2949579 4.5467852 4 N 3.2949579 3.2949579 1.0199560 * 4.5467773 2.7574627 * 5 N 3.2949579 3.2949579 4.5467773 1.0199560 * 3.7563330 6 H 0.0000000 4.8669490 3.9129141 3.9129141 1.6124990 * 7 H 4.8669490 0.0000000 3.9129141 3.9129141 5.1271186 8 H 3.9129141 3.9129141 0.0000000 4.8669490 2.9640948 * 9 H 3.9129141 3.9129141 4.8669490 0.0000000 4.0787151 10 H 1.6124990 * 5.1271186 2.9640948 * 4.0787151 0.0000000 11 H 5.1271186 1.6124990 * 4.0787151 2.9640948 * 5.1272549 12 H 2.9640948 * 4.0787151 1.6124990 * 5.1271186 2.4820051 * 13 H 4.0787151 2.9640948 * 5.1271186 1.6124990 * 4.6755179 14 H 1.6124990 * 5.1271186 4.0787151 2.9640948 * 1.6129323 * 15 H 5.1271186 1.6124990 * 2.9640948 * 4.0787151 4.8669490 16 H 4.0787151 2.9640948 * 1.6124990 * 5.1271186 3.7430480 17 H 2.9640948 * 4.0787151 5.1271186 1.6124990 * 3.7430480 11 H 12 H 13 H 14 H 15 H 1 CU 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2 N 4.5467852 2.7574627 * 3.7563330 1.0199912 * 4.5467852 3 N 1.0199912 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * 4 N 3.7563330 1.0199912 * 4.5467852 3.7563330 2.7574627 * 5 N 2.7574627 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 6 H 5.1271186 2.9640948 * 4.0787151 1.6124990 * 5.1271186 7 H 1.6124990 * 4.0787151 2.9640948 * 5.1271186 1.6124990 * 8 H 4.0787151 1.6124990 * 5.1271186 4.0787151 2.9640948 * 9 H 2.9640948 * 5.1271186 1.6124990 * 2.9640948 * 4.0787151 10 H 5.1272549 2.4820051 * 4.6755179 1.6129323 * 4.8669490 11 H 0.0000000 4.6755179 2.4820051 * 4.8669490 1.6129323 * 12 H 4.6755179 0.0000000 5.1272549 3.7430480 3.7430480 13 H 2.4820051 * 5.1272549 0.0000000 3.7430480 3.7430480 14 H 4.8669490 3.7430480 3.7430480 0.0000000 5.1272549 15 H 1.6129323 * 3.7430480 3.7430480 5.1272549 0.0000000 16 H 3.7430480 1.6129323 * 4.8669490 4.6755179 2.4820051 * 17 H 3.7430480 4.8669490 1.6129323 * 2.4820051 * 4.6755179 16 H 17 H 1 CU 2.6055124 * 2.6055124 * 2 N 3.7563330 2.7574627 * 3 N 2.7574627 * 3.7563330 4 N 1.0199912 * 4.5467852 5 N 4.5467852 1.0199912 * 6 H 4.0787151 2.9640948 * 7 H 2.9640948 * 4.0787151 8 H 1.6124990 * 5.1271186 9 H 5.1271186 1.6124990 * 10 H 3.7430480 3.7430480 11 H 3.7430480 3.7430480 12 H 1.6129323 * 4.8669490 13 H 4.8669490 1.6129323 * 14 H 4.6755179 2.4820051 * 15 H 2.4820051 * 4.6755179 16 H 0.0000000 5.1272549 17 H 5.1272549 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) CU 1 S 1 76794.3800000 0.001748161083 1 S 2 11530.7000000 0.013396020638 1 S 3 2626.5750000 0.066108853150 1 S 4 740.4903000 0.229826510951 1 S 5 237.3528000 0.478767522812 1 S 6 81.1581800 0.353073916823 2 L 7 1610.8140000 0.002364054998 0.003963306847 2 L 8 383.6367000 0.031536349971 0.031102228803 2 L 9 124.1733000 0.126945199883 0.136134994761 2 L 10 46.7467800 -0.022628399979 0.349291386558 2 L 11 19.0656900 -0.619207999430 0.462477982202 2 L 12 7.8715670 -0.458539299578 0.202010192226 3 L 13 64.4573200 -0.004331075387 -0.007523724515 3 L 14 21.8521200 0.074123076623 -0.029756868084 3 L 15 9.4053430 0.254210822713 0.068496535589 3 L 16 3.9991680 -0.287484325686 0.402714074065 3 L 17 1.6702970 -0.729143665148 0.490848968389 3 L 18 0.6596270 -0.211395118888 0.175926788670 4 L 19 2.6000880 0.050275770029 -0.170291095031 4 L 20 0.9630940 0.265004000152 0.093101327283 4 L 21 0.1361610 -1.120155000642 0.981433571362 5 L 22 0.0473320 1.000000000000 1.000000000000 6 D 23 30.8534100 0.091999053845 6 D 24 8.2649850 0.398502116657 6 D 25 2.4953320 0.691789728916 7 D 26 0.6676580 1.000000000000 N 17 S 27 4173.5114600 0.001834772160 17 S 28 627.4579110 0.013994627002 17 S 29 142.9020930 0.068586551812 17 S 30 40.2343293 0.232240873040 17 S 31 12.8202129 0.469069948082 17 S 32 4.3904370 0.360455199063 18 L 33 11.6263619 -0.114961181702 0.067579743878 18 L 34 2.7162798 -0.169117478561 0.323907295893 18 L 35 0.7722184 1.145851947027 0.740895139755 19 L 36 0.2120315 1.000000000000 1.000000000000 H 26 S 37 18.7311370 0.033494604338 26 S 38 2.8253944 0.234726953484 26 S 39 0.6401217 0.813757326146 27 S 40 0.1612778 1.000000000000 H 34 S 41 18.7311370 0.033494604338 34 S 42 2.8253944 0.234726953484 34 S 43 0.6401217 0.813757326146 35 S 44 0.1612778 1.000000000000 H 42 S 45 18.7311370 0.033494604338 42 S 46 2.8253944 0.234726953484 42 S 47 0.6401217 0.813757326146 43 S 48 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 43 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 89 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 = 67 CHARGE OF MOLECULE = 2 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 34 NUMBER OF OCCUPIED ORBITALS (BETA ) = 33 TOTAL NUMBER OF ATOMS = 17 THE NUCLEAR REPULSION ENERGY IS 425.1940993151 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =BOHR 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= 350000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 550000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F 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 LEVEL SHIFTING IN EFFECT RESTRICTION OF ORBITAL MIXING IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 89 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DIST ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS DN , NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 87 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 24 B1 = 21 B3 = 21 B2 = 21 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 87 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 MOREAD ROUTINE. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 89 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 87 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 34 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A 42=A 43=A 44=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 33 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A 42=A 43=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50% ---------------------- 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 91342 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 3951 INTEGRALS, T= 0.01 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 = 2074 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14065 II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 4018 II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 7222 II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 23 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 24 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 25 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 26 1 1 1 NREC = 19 INTLOC = 2051 II,JST,KST,LST = 27 1 1 1 NREC = 26 INTLOC = 4759 II,JST,KST,LST = 28 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 29 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 30 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 31 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 32 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 33 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 34 1 1 1 NREC = 37 INTLOC = 4005 II,JST,KST,LST = 35 1 1 1 NREC = 47 INTLOC = 983 II,JST,KST,LST = 36 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 37 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 38 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 39 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 40 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 41 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 42 1 1 1 NREC = 61 INTLOC =14537 II,JST,KST,LST = 43 1 1 1 NREC = 75 INTLOC = 904 SCHWARZ INEQUALITY TEST SKIPPED 27670 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1406679 94 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.33 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 97.92% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 425.1940993151 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=F DAMP=F SHIFT=T RSTRCT=T DIIS=T SOSCF=F DENSITY MATRIX CONV= 1.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UHF/ROHF ITERS= 123264 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING * * * INITIATING DIIS PROCEDURE * * * 1 0 -1862.9759035833 -1862.9759035833 0.000001601 0.000000367 0.000000000 1.000000000 2 1 -1862.9759035833 0.0000000000 0.000000914 0.000000288 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ROHF ENERGY IS -1862.9759035833 AFTER 2 ITERATIONS -------------------- SPIN SZ = 0.500 S-SQUARED = 0.750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -329.3214 -41.3530 -36.1428 -36.1428 -36.1728 A A B1 B3 B2 1 CU 1 S 0.996074 0.307741 0.000000 0.000000 0.000000 2 CU 1 S -0.013701 1.037574 0.000000 0.000000 0.000000 3 CU 1 X 0.000000 -0.000000 0.000000 0.997298 0.000000 4 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.996734 5 CU 1 Z 0.000000 -0.000000 0.997298 0.000000 0.000000 6 CU 1 S 0.002496 0.012962 0.000000 0.000000 0.000000 7 CU 1 X 0.000000 -0.000000 0.000000 0.007370 0.000000 8 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.009145 9 CU 1 Z 0.000000 -0.000000 0.007370 0.000000 0.000000 10 CU 1 S -0.001377 -0.003553 0.000000 0.000000 0.000000 11 CU 1 X 0.000000 -0.000000 0.000000 -0.002933 0.000000 12 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 -0.001358 13 CU 1 Z 0.000000 -0.000000 -0.002933 0.000000 0.000000 14 CU 1 S -0.000491 -0.001638 0.000000 0.000000 0.000000 15 CU 1 X 0.000000 -0.000000 0.000000 0.000992 0.000000 16 CU 1 Y 0.000000 -0.000000 0.000000 0.000000 0.000649 17 CU 1 Z 0.000000 -0.000000 0.000992 0.000000 0.000000 18 CU 1 XX -0.000015 0.000060 0.000000 0.000000 0.000000 19 CU 1 YY 0.000030 -0.000119 0.000000 0.000000 0.000000 20 CU 1 ZZ -0.000015 0.000060 0.000000 0.000000 0.000000 21 CU 1 XY 0.000000 -0.000000 -0.000001 0.000000 0.000000 22 CU 1 XZ 0.000000 -0.000000 0.000000 0.000000 0.000002 23 CU 1 YZ 0.000000 -0.000000 0.000000 -0.000001 0.000000 24 CU 1 XX 0.000051 0.000295 0.000000 0.000000 0.000000 25 CU 1 YY 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15 S -0.023828 -0.358311 -0.420408 -0.095564 0.199697 85 H 15 S -0.059941 0.058459 0.114185 -0.188732 -0.682024 86 H 16 S 0.023828 0.358311 0.420408 0.095564 -0.199697 87 H 16 S 0.059941 -0.058459 -0.114185 0.188732 0.682024 88 H 17 S 0.023828 0.358311 0.420408 0.095564 -0.199697 89 H 17 S 0.059941 -0.058459 -0.114185 0.188732 0.682024 86 87 -0.0235 -0.0007 B2 B2 1 CU 1 S 0.000000 -0.000000 2 CU 1 S 0.000000 -0.000000 3 CU 1 X 0.000000 -0.000000 4 CU 1 Y 0.043158 -0.000000 5 CU 1 Z 0.000000 -0.000000 6 CU 1 S 0.000000 -0.000000 7 CU 1 X 0.000000 -0.000000 8 CU 1 Y -0.066890 -0.000000 9 CU 1 Z 0.000000 -0.000000 10 CU 1 S 0.000000 -0.000000 11 CU 1 X 0.000000 -0.000000 12 CU 1 Y 0.548086 -0.000000 13 CU 1 Z 0.000000 -0.000000 14 CU 1 S 0.000000 -0.000000 15 CU 1 X 0.000000 -0.000000 16 CU 1 Y -0.364901 -0.000000 17 CU 1 Z 0.000000 -0.000000 18 CU 1 XX 0.000000 -0.000000 19 CU 1 YY 0.000000 -0.000000 20 CU 1 ZZ 0.000000 -0.000000 21 CU 1 XY 0.000000 -0.000000 22 CU 1 XZ -0.022460 -0.000000 23 CU 1 YZ 0.000000 -0.000000 24 CU 1 XX 0.000000 -0.000000 25 CU 1 YY 0.000000 -0.000000 26 CU 1 ZZ 0.000000 -0.000000 27 CU 1 XY 0.000000 -0.000000 28 CU 1 XZ -0.008159 -0.000000 29 CU 1 YZ 0.000000 -0.000000 30 N 2 S -0.044186 -0.000000 31 N 2 S 0.049542 -0.000000 32 N 2 X -0.076388 0.112023 33 N 2 Y 0.046283 -0.000000 34 N 2 Z 0.076388 0.112023 35 N 2 S 0.790602 -0.000000 36 N 2 X -0.178887 0.398381 37 N 2 Y 0.155592 -0.000000 38 N 2 Z 0.178887 0.398381 39 N 3 S -0.044186 -0.000000 40 N 3 S 0.049542 -0.000000 41 N 3 X 0.076388 -0.112023 42 N 3 Y 0.046283 -0.000000 43 N 3 Z -0.076388 -0.112023 44 N 3 S 0.790602 -0.000000 45 N 3 X 0.178887 -0.398381 46 N 3 Y 0.155592 -0.000000 47 N 3 Z -0.178887 -0.398381 48 N 4 S 0.044186 -0.000000 49 N 4 S -0.049542 -0.000000 50 N 4 X 0.076388 -0.112023 51 N 4 Y 0.046283 -0.000000 52 N 4 Z 0.076388 0.112023 53 N 4 S -0.790602 -0.000000 54 N 4 X 0.178887 -0.398381 55 N 4 Y 0.155592 -0.000000 56 N 4 Z 0.178887 0.398381 57 N 5 S 0.044186 -0.000000 58 N 5 S -0.049542 -0.000000 59 N 5 X -0.076388 0.112023 60 N 5 Y 0.046283 -0.000000 61 N 5 Z -0.076388 -0.112023 62 N 5 S -0.790602 -0.000000 63 N 5 X -0.178887 0.398381 64 N 5 Y 0.155592 -0.000000 65 N 5 Z -0.178887 -0.398381 66 H 6 S 0.004753 -0.000000 67 H 6 S -0.189887 -0.000000 68 H 7 S 0.004753 -0.000000 69 H 7 S -0.189887 -0.000000 70 H 8 S -0.004753 -0.000000 71 H 8 S 0.189887 -0.000000 72 H 9 S -0.004753 -0.000000 73 H 9 S 0.189887 -0.000000 74 H 10 S -0.036120 0.061695 75 H 10 S -0.569669 0.771177 76 H 11 S -0.036120 0.061695 77 H 11 S -0.569669 0.771177 78 H 12 S 0.036120 -0.061695 79 H 12 S 0.569669 -0.771177 80 H 13 S 0.036120 -0.061695 81 H 13 S 0.569669 -0.771177 82 H 14 S -0.036120 -0.061695 83 H 14 S -0.569669 -0.771177 84 H 15 S -0.036120 -0.061695 85 H 15 S -0.569669 -0.771177 86 H 16 S 0.036120 0.061695 87 H 16 S 0.569669 0.771177 88 H 17 S 0.036120 0.061695 89 H 17 S 0.569669 0.771177 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3411.8569756487 TWO ELECTRON ENERGY = 1123.6869727503 NUCLEAR REPULSION ENERGY = 425.1940993151 ------------------ TOTAL ENERGY = -1862.9759035833 ELECTRON-ELECTRON POTENTIAL ENERGY = 1123.6869727503 NUCLEUS-ELECTRON POTENTIAL ENERGY = -5274.7488533722 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 425.1940993151 ------------------ TOTAL POTENTIAL ENERGY = -3725.8677813068 TOTAL KINETIC ENERGY = 1862.8918777235 VIRIAL RATIO (V/T) = 2.0000451051 --------------------------------------- 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 2.000005 1.999909 1.999972 1.999972 1.999998 2 -0.000002 0.000026 0.000008 0.000008 0.000001 3 -0.000002 0.000026 0.000008 0.000008 0.000001 4 -0.000002 0.000026 0.000008 0.000008 0.000001 5 -0.000002 0.000026 0.000008 0.000008 0.000001 6 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 7 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 8 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 9 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 10 0.000000 -0.000001 0.000000 -0.000000 -0.000000 11 0.000000 -0.000001 0.000000 -0.000000 -0.000000 12 0.000000 -0.000001 0.000000 -0.000000 -0.000000 13 0.000000 -0.000001 0.000000 -0.000000 -0.000000 14 0.000000 -0.000001 -0.000000 0.000000 -0.000000 15 0.000000 -0.000001 -0.000000 0.000000 -0.000000 16 0.000000 -0.000001 -0.000000 0.000000 -0.000000 17 0.000000 -0.000001 -0.000000 0.000000 -0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000030 0.000163 0.000163 0.000003 2.000022 2 0.499655 0.499555 0.499555 0.499700 0.000043 3 0.499655 0.499555 0.499555 0.499700 0.000043 4 0.499655 0.499555 0.499555 0.499700 0.000043 5 0.499655 0.499555 0.499555 0.499700 0.000043 6 0.000111 0.000136 0.000136 0.000104 -0.000016 7 0.000111 0.000136 0.000136 0.000104 -0.000016 8 0.000111 0.000136 0.000136 0.000104 -0.000016 9 0.000111 0.000136 0.000136 0.000104 -0.000016 10 0.000113 0.000113 0.000155 0.000098 -0.000016 11 0.000113 0.000113 0.000155 0.000098 -0.000016 12 0.000113 0.000113 0.000155 0.000098 -0.000016 13 0.000113 0.000113 0.000155 0.000098 -0.000016 14 0.000113 0.000155 0.000113 0.000098 -0.000016 15 0.000113 0.000155 0.000113 0.000098 -0.000016 16 0.000113 0.000155 0.000113 0.000098 -0.000016 17 0.000113 0.000155 0.000113 0.000098 -0.000016 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.997283 1.997283 1.999976 0.035049 0.042659 2 0.000733 0.000733 0.000006 0.416382 0.421971 3 0.000733 0.000733 0.000006 0.416382 0.421971 4 0.000733 0.000733 0.000006 0.416382 0.421971 5 0.000733 0.000733 0.000006 0.416382 0.421971 6 -0.000011 -0.000011 -0.000000 0.023398 0.021870 7 -0.000011 -0.000011 -0.000000 0.023398 0.021870 8 -0.000011 -0.000011 -0.000000 0.023398 0.021870 9 -0.000011 -0.000011 -0.000000 0.023398 0.021870 10 -0.000047 0.000004 0.000000 0.025729 0.022266 11 -0.000047 0.000004 0.000000 0.025729 0.022266 12 -0.000047 0.000004 0.000000 0.025729 0.022266 13 -0.000047 0.000004 0.000000 0.025729 0.022266 14 0.000004 -0.000047 0.000000 0.025729 0.023228 15 0.000004 -0.000047 0.000000 0.025729 0.023228 16 0.000004 -0.000047 0.000000 0.025729 0.023228 17 0.000004 -0.000047 0.000000 0.025729 0.023228 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.042659 0.005468 1.016272 0.017154 0.012355 2 0.421971 0.418478 0.185494 0.336945 0.337034 3 0.421971 0.418478 0.185494 0.336945 0.337034 4 0.421971 0.418478 0.185494 0.336945 0.337034 5 0.421971 0.418478 0.185494 0.336945 0.337034 6 0.021870 0.027724 0.000000 0.105308 0.000238 7 0.021870 0.027724 0.000000 0.105308 0.000238 8 0.021870 0.027724 0.000000 0.105308 0.000238 9 0.021870 0.027724 0.000000 0.105308 0.000238 10 0.023228 0.026215 0.030219 0.026729 0.072016 11 0.023228 0.026215 0.030219 0.026729 0.072016 12 0.023228 0.026215 0.030219 0.026729 0.072016 13 0.023228 0.026215 0.030219 0.026729 0.072016 14 0.022266 0.026215 0.030219 0.026729 0.087624 15 0.022266 0.026215 0.030219 0.026729 0.087624 16 0.022266 0.026215 0.030219 0.026729 0.087624 17 0.022266 0.026215 0.030219 0.026729 0.087624 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.012355 0.630662 0.630662 0.073354 0.000000 2 0.337034 0.242636 0.242636 0.323922 0.331116 3 0.337034 0.242636 0.242636 0.323922 0.331116 4 0.337034 0.242636 0.242636 0.323922 0.331116 5 0.337034 0.242636 0.242636 0.323922 0.331116 6 0.000238 0.066243 0.066243 0.113824 0.000000 7 0.000238 0.066243 0.066243 0.113824 0.000000 8 0.000238 0.066243 0.066243 0.113824 0.000000 9 0.000238 0.066243 0.066243 0.113824 0.000000 10 0.087624 0.019259 0.014197 0.021958 0.084442 11 0.087624 0.019259 0.014197 0.021958 0.084442 12 0.087624 0.019259 0.014197 0.021958 0.084442 13 0.087624 0.019259 0.014197 0.021958 0.084442 14 0.072016 0.014197 0.019259 0.021958 0.084442 15 0.072016 0.014197 0.019259 0.021958 0.084442 16 0.072016 0.014197 0.019259 0.021958 0.084442 17 0.072016 0.014197 0.019259 0.021958 0.084442 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.095774 0.145917 0.108415 0.108415 1.353467 2 0.204318 0.439455 0.444760 0.444760 0.094452 3 0.204318 0.439455 0.444760 0.444760 0.094452 4 0.204318 0.439455 0.444760 0.444760 0.094452 5 0.204318 0.439455 0.444760 0.444760 0.094452 6 0.000856 0.008029 0.007107 0.007107 0.044039 7 0.000856 0.008029 0.007107 0.007107 0.044039 8 0.000856 0.008029 0.007107 0.007107 0.044039 9 0.000856 0.008029 0.007107 0.007107 0.044039 10 0.010441 0.008019 0.020262 0.000767 0.009721 11 0.010441 0.008019 0.020262 0.000767 0.009721 12 0.010441 0.008019 0.020262 0.000767 0.009721 13 0.010441 0.008019 0.020262 0.000767 0.009721 14 0.010441 0.008019 0.000767 0.020262 0.013420 15 0.010441 0.008019 0.000767 0.020262 0.013420 16 0.010441 0.008019 0.000767 0.020262 0.013420 17 0.010441 0.008019 0.000767 0.020262 0.013420 31 32 33 34 2.000000 2.000000 2.000000 1.000000 1 1.353467 0.968895 1.091817 0.931917 2 0.094452 0.152560 0.215338 0.016512 3 0.094452 0.152560 0.215338 0.016512 4 0.094452 0.152560 0.215338 0.016512 5 0.094452 0.152560 0.215338 0.016512 6 0.044039 0.000000 0.003792 0.000143 7 0.044039 0.000000 0.003792 0.000143 8 0.044039 0.000000 0.003792 0.000143 9 0.044039 0.000000 0.003792 0.000143 10 0.013420 0.052608 0.003958 0.000183 11 0.013420 0.052608 0.003958 0.000183 12 0.013420 0.052608 0.003958 0.000183 13 0.013420 0.052608 0.003958 0.000183 14 0.009721 0.052608 0.003958 0.000183 15 0.009721 0.052608 0.003958 0.000183 16 0.009721 0.052608 0.003958 0.000183 17 0.009721 0.052608 0.003958 0.000183 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CU 3.17 6.16 4.97 0.00 0.00 0.00 0.00 14.30 2 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 3 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 4 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 5 N 1.87 2.20 0.00 0.00 0.00 0.00 0.00 4.07 6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CU 3.17 6.16 4.03 0.00 0.00 0.00 0.00 13.37 2 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 3 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 4 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 5 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 CU 0.931917 0.922796 2 N 0.016512 0.018990 3 N 0.016512 0.018990 4 N 0.016512 0.018990 5 N 0.016512 0.018990 6 H 0.000143 0.000081 7 H 0.000143 0.000081 8 H 0.000143 0.000081 9 H 0.000143 0.000081 10 H 0.000183 0.000115 11 H 0.000183 0.000115 12 H 0.000183 0.000115 13 H 0.000183 0.000115 14 H 0.000183 0.000115 15 H 0.000183 0.000115 16 H 0.000183 0.000115 17 H 0.000183 0.000115 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CU 1 S 1.99997 1.99915 2 CU 1 S 1.99957 1.96483 3 CU 1 X 1.99972 1.99741 4 CU 1 Y 1.99979 1.99682 5 CU 1 Z 1.99972 1.99741 6 CU 1 S 2.00007 0.79175 7 CU 1 X 2.00062 1.98894 8 CU 1 Y 1.99878 1.98746 9 CU 1 Z 2.00062 1.98894 10 CU 1 S 0.29692 0.27688 11 CU 1 X 0.12340 0.30860 12 CU 1 Y 0.00784 0.04053 13 CU 1 Z 0.12340 0.30860 14 CU 1 S 0.04814 0.14261 15 CU 1 X 0.03080 0.08718 16 CU 1 Y 0.01071 0.04102 17 CU 1 Z 0.03080 0.08718 18 CU 1 XX 1.35700 1.26748 19 CU 1 YY 1.33395 1.20052 20 CU 1 ZZ 1.35880 1.26748 21 CU 1 XY 0.74905 1.32986 22 CU 1 XZ 1.35880 0.73319 23 CU 1 YZ 0.00000 1.32986 24 CU 1 XX 0.61969 0.48203 25 CU 1 YY 0.62581 0.55676 26 CU 1 ZZ 0.63164 0.48203 27 CU 1 XY 0.33426 0.66307 28 CU 1 XZ 0.63164 0.37896 29 CU 1 YZ 0.00000 0.66307 30 N 2 S 1.99775 1.99232 31 N 2 S 0.75393 0.71061 32 N 2 X 0.85896 0.81878 33 N 2 Y 0.78998 0.73439 34 N 2 Z 0.85896 0.81878 35 N 2 S 0.98515 0.57961 36 N 2 X 0.66326 0.64477 37 N 2 Y 0.55098 0.57085 38 N 2 Z 0.66326 0.64477 39 N 3 S 1.99775 1.99232 40 N 3 S 0.75393 0.71061 41 N 3 X 0.85896 0.81878 42 N 3 Y 0.78998 0.73439 43 N 3 Z 0.85896 0.81878 44 N 3 S 0.98515 0.57961 45 N 3 X 0.66326 0.64477 46 N 3 Y 0.55098 0.57085 47 N 3 Z 0.66326 0.64477 48 N 4 S 1.99775 1.99232 49 N 4 S 0.75393 0.71061 50 N 4 X 0.85896 0.81878 51 N 4 Y 0.78998 0.73439 52 N 4 Z 0.85896 0.81878 53 N 4 S 0.98515 0.57961 54 N 4 X 0.66326 0.64477 55 N 4 Y 0.55098 0.57085 56 N 4 Z 0.66326 0.64477 57 N 5 S 1.99775 1.99232 58 N 5 S 0.75393 0.71061 59 N 5 X 0.85896 0.81878 60 N 5 Y 0.78998 0.73439 61 N 5 Z 0.85896 0.81878 62 N 5 S 0.98515 0.57961 63 N 5 X 0.66326 0.64477 64 N 5 Y 0.55098 0.57085 65 N 5 Z 0.66326 0.64477 66 H 6 S 0.49305 0.46787 67 H 6 S 0.06947 0.24266 68 H 7 S 0.49305 0.46787 69 H 7 S 0.06947 0.24266 70 H 8 S 0.49305 0.46787 71 H 8 S 0.06947 0.24266 72 H 9 S 0.49305 0.46787 73 H 9 S 0.06947 0.24266 74 H 10 S 0.49573 0.47192 75 H 10 S 0.07795 0.24542 76 H 11 S 0.49573 0.47192 77 H 11 S 0.07795 0.24542 78 H 12 S 0.49573 0.47192 79 H 12 S 0.07795 0.24542 80 H 13 S 0.49573 0.47192 81 H 13 S 0.07795 0.24542 82 H 14 S 0.49573 0.47192 83 H 14 S 0.07795 0.24542 84 H 15 S 0.49573 0.47192 85 H 15 S 0.07795 0.24542 86 H 16 S 0.49573 0.47192 87 H 16 S 0.07795 0.24542 88 H 17 S 0.49573 0.47192 89 H 17 S 0.07795 0.24542 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 27.2314970 2 0.1205047 7.1650605 3 0.1205047 -0.0000036 7.1650605 4 0.1205047 -0.0299430 -0.0299430 7.1650605 5 0.1205047 -0.0299430 -0.0299430 -0.0000036 7.1650605 6 -0.0006555 0.2952134 -0.0000089 0.0004059 0.0004059 7 -0.0006555 -0.0000089 0.2952134 0.0004059 0.0004059 8 -0.0006555 0.0004059 0.0004059 0.2952134 -0.0000089 9 -0.0006555 0.0004059 0.0004059 -0.0000089 0.2952134 10 -0.0049228 0.3004365 -0.0000122 -0.0005808 0.0004344 11 -0.0049228 -0.0000122 0.3004365 0.0004344 -0.0005808 12 -0.0049228 -0.0005808 0.0004344 0.3004365 -0.0000122 13 -0.0049228 0.0004344 -0.0005808 -0.0000122 0.3004365 14 -0.0049228 0.3004365 -0.0000122 0.0004344 -0.0005808 15 -0.0049228 -0.0000122 0.3004365 -0.0005808 0.0004344 16 -0.0049228 0.0004344 -0.0005808 0.3004365 -0.0000122 17 -0.0049228 -0.0005808 0.0004344 -0.0000122 0.3004365 6 7 8 9 10 6 0.3041807 7 -0.0000028 0.3041807 8 0.0000068 0.0000068 0.3041807 9 0.0000068 0.0000068 -0.0000028 0.3041807 10 -0.0184166 0.0000011 -0.0000888 -0.0000125 0.3147451 11 0.0000011 -0.0184166 -0.0000125 -0.0000888 0.0000009 12 -0.0000888 -0.0000125 -0.0184166 0.0000011 0.0005749 13 -0.0000125 -0.0000888 0.0000011 -0.0184166 0.0000003 14 -0.0184166 0.0000011 -0.0000125 -0.0000888 -0.0185070 15 0.0000011 -0.0184166 -0.0000888 -0.0000125 -0.0000023 16 -0.0000125 -0.0000888 -0.0184166 0.0000011 0.0000137 17 -0.0000888 -0.0000125 0.0000011 -0.0184166 0.0000137 11 12 13 14 15 11 0.3147451 12 0.0000003 0.3147451 13 0.0005749 0.0000009 0.3147451 14 -0.0000023 0.0000137 0.0000137 0.3147451 15 -0.0185070 0.0000137 0.0000137 0.0000009 0.3147451 16 0.0000137 -0.0185070 -0.0000023 0.0000003 0.0005749 17 0.0000137 -0.0000023 -0.0185070 0.0005749 0.0000003 16 17 16 0.3147451 17 0.0000009 0.3147451 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CU 27.671512 1.328488 28.359611 0.640389 2 N 8.122248 -1.122248 7.514887 -0.514887 3 N 8.122248 -1.122248 7.514887 -0.514887 4 N 8.122248 -1.122248 7.514887 -0.514887 5 N 8.122248 -1.122248 7.514887 -0.514887 6 H 0.562519 0.437481 0.710536 0.289464 7 H 0.562519 0.437481 0.710536 0.289464 8 H 0.562519 0.437481 0.710536 0.289464 9 H 0.562519 0.437481 0.710536 0.289464 10 H 0.573678 0.426322 0.717337 0.282663 11 H 0.573678 0.426322 0.717337 0.282663 12 H 0.573678 0.426322 0.717337 0.282663 13 H 0.573678 0.426322 0.717337 0.282663 14 H 0.573678 0.426322 0.717337 0.282663 15 H 0.573678 0.426322 0.717337 0.282663 16 H 0.573678 0.426322 0.717337 0.282663 17 H 0.573678 0.426322 0.717337 0.282663 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CU 6.34 12.33 9.00 0.00 0.00 0.00 0.00 27.67 2 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 3 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 4 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 5 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 6 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 7 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 8 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 9 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 10 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 11 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 12 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 13 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 14 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 15 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 16 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 17 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 ------------------------------- 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 2.017 0.325 1 3 2.017 0.325 1 4 2.017 0.325 1 5 2.017 0.325 2 6 1.020 0.778 2 10 1.020 0.789 2 14 1.020 0.789 3 7 1.020 0.778 3 11 1.020 0.789 3 15 1.020 0.789 4 8 1.020 0.778 4 12 1.020 0.789 4 16 1.020 0.789 5 9 1.020 0.778 5 13 1.020 0.789 5 17 1.020 0.789 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CU 2.206 1.338 0.868 2 N 2.665 2.665 0.000 3 N 2.665 2.665 0.000 4 N 2.665 2.665 0.000 5 N 2.665 2.665 0.000 6 H 0.775 0.775 0.000 7 H 0.775 0.775 0.000 8 H 0.775 0.775 0.000 9 H 0.775 0.775 0.000 10 H 0.783 0.783 0.000 11 H 0.783 0.783 0.000 12 H 0.783 0.783 0.000 13 H 0.783 0.783 0.000 14 H 0.783 0.783 0.000 15 H 0.783 0.783 0.000 16 H 0.783 0.783 0.000 17 H 0.783 0.783 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 CU 29.0 -0.0000000 7822.36262 7822.36262 2 N 7.0 0.0286169 95.83891 95.81030 3 N 7.0 0.0286169 95.83891 95.81030 4 N 7.0 0.0286169 95.83891 95.81030 5 N 7.0 0.0286169 95.83891 95.81030 6 H 1.0 0.0000653 0.19816 0.19809 7 H 1.0 0.0000653 0.19816 0.19809 8 H 1.0 0.0000653 0.19816 0.19809 9 H 1.0 0.0000653 0.19816 0.19809 10 H 1.0 0.0000758 0.19935 0.19928 11 H 1.0 0.0000758 0.19935 0.19928 12 H 1.0 0.0000758 0.19935 0.19928 13 H 1.0 0.0000758 0.19935 0.19928 14 H 1.0 0.0000758 0.19935 0.19928 15 H 1.0 0.0000758 0.19935 0.19928 16 H 1.0 0.0000758 0.19935 0.19928 17 H 1.0 0.0000758 0.19935 0.19928 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 2.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.44% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.604 + 0.36 = 0.640 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node quad7 were: -rw-r--r-- 1 giner giner 127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat -rw-r--r-- 1 giner giner 127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05 -rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08 -rw-r--r-- 1 giner giner 1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10 Wed Nov 15 13:27:33 CET 2017 0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w