Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/andrae/progs/gamess/gamess.01.x 16_S__p4_1-S ****************************************************** * 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) * **************** 32 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, 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 Jan 30 01:06:09 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF MULT=1 ISPHER=1 EXETYP=RUN $END INPUT CARD> $SYSTEM TIMLIM=1 KDIAG=3 $END INPUT CARD> $BASIS GBASIS=CCD $END INPUT CARD> $RADIAL NSHELL=5 IDEGSH(1)=1,1,3,1,3 INPUT CARD> MEMSH(1)=1, 2, 3,4,5, 6, 7,8,9 INPUT CARD> RMAX=40 NTICKS=40001 $END INPUT CARD> $DATA INPUT CARD>S (3p)4 1-S TERM INPUT CARD>DNH 2 INPUT CARD> INPUT CARD>S 16. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DET GROUP=C1 NCORE=6 NACT=3 NELS=4 NSTATE=9 INPUT CARD> WSTATE(1)=0,0,0,0,0,1 $END INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- S (3p)4 1-S TERM THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z S 16.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 S 1 S 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) S 1 S 1 110800.0000000 0.000247631104 1 S 2 16610.0000000 0.001920229785 1 S 3 3781.0000000 0.009961763253 1 S 4 1071.0000000 0.040296865935 1 S 5 349.8000000 0.128601976468 1 S 6 126.3000000 0.303475224866 1 S 7 49.2600000 0.421425368939 1 S 8 20.1600000 0.230777368755 1 S 9 5.7200000 0.017896818396 1 S 10 2.1820000 -0.002975113187 1 S 11 0.4327000 0.000849508633 2 S 12 110800.0000000 -0.000068497729 2 S 13 16610.0000000 -0.000526097502 2 S 14 3781.0000000 -0.002788317458 2 S 15 1071.0000000 -0.011231294983 2 S 16 349.8000000 -0.038766716261 2 S 17 126.3000000 -0.099203906674 2 S 18 49.2600000 -0.199140607714 2 S 19 20.1600000 -0.122989813596 2 S 20 5.7200000 0.511653975344 2 S 21 2.1820000 0.605298116328 2 S 22 0.4327000 0.039556239878 3 S 23 110800.0000000 0.000036677084 3 S 24 16610.0000000 0.000282770430 3 S 25 3781.0000000 0.001491393257 3 S 26 1071.0000000 0.006060874455 3 S 27 349.8000000 0.020812550676 3 S 28 126.3000000 0.054604688378 3 S 29 49.2600000 0.110513949520 3 S 30 20.1600000 0.076135021216 3 S 31 5.7200000 -0.382241109253 3 S 32 2.1820000 -0.723841672563 3 S 33 0.4327000 1.165916999623 4 S 34 0.1570000 1.000000000000 5 P 35 399.7000000 0.004475383311 5 P 36 94.1900000 0.034170596222 5 P 37 29.7500000 0.144249139765 5 P 38 10.7700000 0.353925889351 5 P 39 4.1190000 0.459082262247 5 P 40 1.6250000 0.206381769235 5 P 41 0.4726000 0.010214039088 6 P 42 399.7000000 -0.002016423974 6 P 43 94.1900000 -0.015015317230 6 P 44 29.7500000 -0.067800870671 6 P 45 10.7700000 -0.162114756607 6 P 46 4.1190000 -0.256702006572 6 P 47 1.6250000 0.052366557152 6 P 48 0.4726000 0.974072705222 7 P 49 0.1407000 1.000000000000 8 D 50 0.4810000 1.000000000000 9 D 51 2.9940000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 9 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 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 = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=MCSCF 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= 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 3 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ALDET --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ -- 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 23 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 8 AU = 0 B3U = 3 B3G = 2 B1G = 2 B1U = 3 B2U = 3 B2G = 2 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.00 ...... 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 66.67% ------------- 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 5917 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 23 GUESS=HUCKEL IS USUALLY A VERY BAD IDEA FOR SCFTYP=MCSCF YOU PROBABLY SHOULD USE GUESS=MOREAD FOR THIS RUN! SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=AG 7=B3U 8=B2U 9=B1U 10=AG 11=AG 12=AG 13=AG 14=AG 15=B3U 16=B3G 17=B3G 18=B1G ...... 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 75.00% ---------------------- 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 90441 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7966 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 0.0000000000 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C1 THE STATE SYMMETRY = A NUMBER OF CORE ORBITALS = 6 NUMBER OF ACTIVE ORBITALS = 3 NUMBER OF ALPHA ELECTRONS = 8 ( 2 ACTIVE) NUMBER OF BETA ELECTRONS = 8 ( 2 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 9 NUMBER OF CI STATES REQUESTED = 9 NUMBER OF CI STARTING VECTORS = 9 MAX. NO. OF CI EXPANSION VECTORS = 18 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-05 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 6 DM2 WEIGHT= 1.00000 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 6 CORE, 3 ACTIVE ARE CORE= A A A A A A ACTIVE= A A A OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 625 WORDS WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 9 TOTAL NUMBER OF MOLECULAR ORBITALS = 23 TOTAL NUMBER OF ATOMIC ORBITALS = 23 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 87951 NUMBER OF WORDS AVAILABLE = 1000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 0.00000000 ----- FROZEN CORE ENERGY = -393.18109051 ... SYMMETRY ... CPU = 0.00 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 345 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 9 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A IN POINT GROUP C1 WITH SZ= 0.0 IS 9 WHICH INCLUDES 6 CSFS WITH S= 0.0 WHICH INCLUDES 3 CSFS WITH S= 1.0 THE DETERMINANT FULL CI REQUIRES 170035 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -397.4269913320 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 101 | 0.7071068 101 | 110 | -0.7071068 STATE 2 ENERGY= -397.4269913320 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 011 | 0.7071068 011 | 110 | -0.7071068 STATE 3 ENERGY= -397.4269913320 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 011 | 0.7071068 011 | 101 | -0.7071068 STATE 4 ENERGY= -397.3727806855 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 110 | 0.7071068 101 | 101 | -0.7071068 STATE 5 ENERGY= -397.3727806855 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 011 | 011 | 0.8164966 110 | 110 | -0.4082483 101 | 101 | -0.4082483 STATE 6 ENERGY= -397.3727806855 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 011 | 0.7071068 011 | 101 | 0.7071068 STATE 7 ENERGY= -397.3727806855 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 011 | 0.7071068 011 | 110 | 0.7071068 STATE 8 ENERGY= -397.3727806855 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 101 | 0.7071068 101 | 110 | 0.7071068 STATE 9 ENERGY= -397.2914647157 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 110 | 0.5773503 101 | 101 | 0.5773503 011 | 011 | 0.5773503 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30153 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 9 ENERGY= -397.2914647157 WEIGHT= 1.00000 S= 0.00 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 6 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 36237 NUMBER AVAILABLE = 1000000 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 MICIT = 1 ASYMM = 1.468428 ROTMAX = 0.025565 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 MICIT = 2 ASYMM = 0.126210 ROTMAX = 0.001714 MICIT = 3 ASYMM = 0.086499 ROTMAX = 0.002739 MICIT = 4 ASYMM = 0.071463 ROTMAX = 0.003690 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.44% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -397.291464716 -0.291464716 1.468428 10 6 2.557E-02 4 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -397.358478069 -0.067013354 0.048055 10 6 3.397E-04 1 0.0000 3 -397.360246901 -0.001768832 0.075706 10 1 9.537E-06 1 0.0000 4 -397.360333501 -0.000086600 0.014616 10 6 3.440E-06 1 0.0000 5 -397.360373938 -0.000040437 0.009496 10 6 1.728E-05 1 0.0000 6 -397.360420834 -0.000046895 0.003630 10 1 1.033E-07 1 0.0000 7 -397.360421388 -0.000000554 0.000283 10 1 1.927E-09 1 0.0000 8 -397.360421397 -0.000000010 0.000017 10 1 2.013E-12 1 0.0000 --------------- SQCDF CONVERGED (BUT THE LAGRANGIAN MATRIX IS NOT ENTIRELY SYMMETRIC) --------------- FINAL MCSCF ENERGY IS -397.3604213974 AFTER 8 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -397.4914328672 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 101 | 0.7071068 101 | 110 | -0.7071068 STATE 2 ENERGY= -397.4914328672 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 011 | 0.7071068 011 | 101 | -0.7071068 STATE 3 ENERGY= -397.4914328672 S= 1.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 011 | 0.7071068 011 | 110 | -0.7071068 STATE 4 ENERGY= -397.4390282793 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 101 | 0.8106057 011 | 011 | -0.4900897 110 | 110 | -0.3205160 STATE 5 ENERGY= -397.4390282793 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 011 | 0.7071068 011 | 101 | 0.7071068 STATE 6 ENERGY= -397.4390282793 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 101 | 0.7071068 101 | 110 | 0.7071068 STATE 7 ENERGY= -397.4390282793 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 110 | 0.7509568 011 | 011 | -0.6530534 101 | 101 | -0.0979034 STATE 8 ENERGY= -397.4390282793 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 011 | 0.7071068 011 | 110 | 0.7071068 STATE 9 ENERGY= -397.3604213974 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 110 | 0.5773503 011 | 011 | 0.5773503 101 | 101 | 0.5773503 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 1 1.3333333 2 0.0000000 1.3333333 3 0.0000000 0.0000000 1.3333333 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 6 FILLED, 3 ACTIVE, AND 14 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -92.0324 -9.0253 -6.7034 -6.7034 -6.7034 AG AG B3U B1U B2U 1 S 1 S 1.000016 -0.000012 0.000000 0.000000 0.000000 2 S 1 S -0.000007 1.002847 0.000000 0.000000 0.000000 3 S 1 S 0.000007 -0.000368 0.000000 0.000000 0.000000 4 S 1 S -0.000371 -0.009327 0.000000 0.000000 0.000000 5 S 1 X -0.000000 -0.000000 0.999964 0.000000 0.000000 6 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.999964 7 S 1 Z -0.000000 -0.000000 0.000000 0.999964 0.000000 8 S 1 X -0.000000 -0.000000 0.000794 0.000000 0.000000 9 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000794 10 S 1 Z -0.000000 -0.000000 0.000000 0.000794 0.000000 11 S 1 X -0.000000 -0.000000 0.001098 0.000000 0.000000 12 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.001098 13 S 1 Z -0.000000 -0.000000 0.000000 0.001098 0.000000 14 S 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000 15 S 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000 16 S 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000 17 S 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 18 S 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 19 S 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 20 S 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000 21 S 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000 22 S 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000 23 S 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 24 S 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 25 S 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 6 7 8 9 -0.8872 1.3333 1.3333 1.3333 AG B2U B3U B1U 1 S 1 S 0.000488 0.000000 0.000000 0.000000 2 S 1 S 0.003864 0.000000 0.000000 0.000000 3 S 1 S 0.548535 0.000000 0.000000 0.000000 4 S 1 S 0.551161 0.000000 0.000000 0.000000 5 S 1 X 0.000000 0.000000 -0.004825 0.000000 6 S 1 Y 0.000000 -0.004825 0.000000 0.000000 7 S 1 Z 0.000000 0.000000 0.000000 -0.004825 8 S 1 X 0.000000 0.000000 0.559995 0.000000 9 S 1 Y 0.000000 0.559995 0.000000 0.000000 10 S 1 Z 0.000000 0.000000 0.000000 0.559995 11 S 1 X 0.000000 0.000000 0.551483 0.000000 12 S 1 Y 0.000000 0.551483 0.000000 0.000000 13 S 1 Z 0.000000 0.000000 0.000000 0.551483 14 S 1 XX 0.000000 0.000000 0.000000 0.000000 15 S 1 YY 0.000000 0.000000 0.000000 0.000000 16 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 17 S 1 XY 0.000000 0.000000 0.000000 0.000000 18 S 1 XZ 0.000000 0.000000 0.000000 0.000000 19 S 1 YZ 0.000000 0.000000 0.000000 0.000000 20 S 1 XX 0.000000 0.000000 0.000000 0.000000 21 S 1 YY 0.000000 0.000000 0.000000 0.000000 22 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 23 S 1 XY 0.000000 0.000000 0.000000 0.000000 24 S 1 XZ 0.000000 0.000000 0.000000 0.000000 25 S 1 YZ 0.000000 0.000000 0.000000 0.000000 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 15 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 8) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 19 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 20 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 21 ( 9) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 22 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 23 ( 9) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -92.0324 -9.0253 -6.7034 -6.7034 -6.7034 AG AG B3U B1U B2U 1 S 1 S 1.000016 -0.000012 0.000000 0.000000 0.000000 2 S 1 S -0.000007 1.002847 0.000000 0.000000 0.000000 3 S 1 S 0.000007 -0.000368 0.000000 0.000000 0.000000 4 S 1 S -0.000371 -0.009327 0.000000 0.000000 0.000000 5 S 1 X -0.000000 -0.000000 0.999964 0.000000 0.000000 6 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.999964 7 S 1 Z -0.000000 -0.000000 0.000000 0.999964 0.000000 8 S 1 X -0.000000 -0.000000 0.000794 0.000000 0.000000 9 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000794 10 S 1 Z -0.000000 -0.000000 0.000000 0.000794 0.000000 11 S 1 X -0.000000 -0.000000 0.001098 0.000000 0.000000 12 S 1 Y -0.000000 -0.000000 0.000000 0.000000 0.001098 13 S 1 Z -0.000000 -0.000000 0.000000 0.001098 0.000000 14 S 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000 15 S 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000 16 S 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000 17 S 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 18 S 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 19 S 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 20 S 1 XX -0.000000 -0.000000 0.000000 0.000000 0.000000 21 S 1 YY -0.000000 -0.000000 0.000000 0.000000 0.000000 22 S 1 ZZ -0.000000 -0.000000 0.000000 0.000000 0.000000 23 S 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 24 S 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000 25 S 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.8872 -0.2879 -0.2879 -0.2879 0.6419 AG B2U B3U B1U AG 1 S 1 S 0.000488 0.000000 0.000000 0.000000 -0.161732 2 S 1 S 0.003864 0.000000 0.000000 0.000000 -1.201429 3 S 1 S 0.548535 0.000000 0.000000 0.000000 -1.888295 4 S 1 S 0.551161 0.000000 0.000000 0.000000 1.892895 5 S 1 X 0.000000 0.000000 -0.004825 0.000000 -0.000000 6 S 1 Y 0.000000 -0.004825 0.000000 0.000000 -0.000000 7 S 1 Z 0.000000 0.000000 0.000000 -0.004825 -0.000000 8 S 1 X 0.000000 0.000000 0.559995 0.000000 -0.000000 9 S 1 Y 0.000000 0.559995 0.000000 0.000000 -0.000000 10 S 1 Z 0.000000 0.000000 0.000000 0.559995 -0.000000 11 S 1 X 0.000000 0.000000 0.551483 0.000000 -0.000000 12 S 1 Y 0.000000 0.551483 0.000000 0.000000 -0.000000 13 S 1 Z 0.000000 0.000000 0.000000 0.551483 -0.000000 14 S 1 XX 0.000000 0.000000 0.000000 0.000000 -0.000000 15 S 1 YY 0.000000 0.000000 0.000000 0.000000 -0.000000 16 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.000000 17 S 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000 18 S 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000 19 S 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000 20 S 1 XX 0.000000 0.000000 0.000000 0.000000 -0.000000 21 S 1 YY 0.000000 0.000000 0.000000 0.000000 -0.000000 22 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.000000 23 S 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000 24 S 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000 25 S 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000 11 12 13 14 15 0.6759 0.6759 0.6759 0.7508 0.7508 B3U B2U B1U B1G AG 1 S 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 S 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 4 S 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 5 S 1 X -0.216601 0.000000 0.000000 0.000000 0.000000 6 S 1 Y 0.000000 -0.216601 0.000000 0.000000 0.000000 7 S 1 Z 0.000000 0.000000 -0.216601 0.000000 0.000000 8 S 1 X -1.169482 0.000000 0.000000 0.000000 0.000000 9 S 1 Y 0.000000 -1.169482 0.000000 0.000000 0.000000 10 S 1 Z 0.000000 0.000000 -1.169482 0.000000 0.000000 11 S 1 X 1.174458 0.000000 0.000000 0.000000 0.000000 12 S 1 Y 0.000000 1.174458 0.000000 0.000000 0.000000 13 S 1 Z 0.000000 0.000000 1.174458 0.000000 0.000000 14 S 1 XX 0.000000 0.000000 0.000000 0.000000 -0.479423 15 S 1 YY 0.000000 0.000000 0.000000 0.000000 -0.479423 16 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.958846 17 S 1 XY 0.000000 0.000000 0.000000 0.958846 0.000000 18 S 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 S 1 XX 0.000000 0.000000 0.000000 0.000000 -0.062082 21 S 1 YY 0.000000 0.000000 0.000000 0.000000 -0.062082 22 S 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.124165 23 S 1 XY 0.000000 0.000000 0.000000 0.124165 0.000000 24 S 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 S 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 0.7508 0.7508 0.7508 4.8287 4.8287 B2G B3G AG B3G B2G 1 S 1 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 S 1 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 S 1 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 S 1 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 S 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 S 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 S 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 8 S 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 9 S 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 S 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 S 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 S 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 S 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000 14 S 1 XX 0.000000 0.000000 0.830385 -0.000000 -0.000000 15 S 1 YY 0.000000 0.000000 -0.830385 -0.000000 -0.000000 16 S 1 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 17 S 1 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 S 1 XZ 0.958846 0.000000 0.000000 -0.000000 -0.402078 19 S 1 YZ 0.000000 0.958846 0.000000 -0.402078 -0.000000 20 S 1 XX 0.000000 0.000000 0.107530 -0.000000 -0.000000 21 S 1 YY 0.000000 0.000000 -0.107530 -0.000000 -0.000000 22 S 1 ZZ 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 S 1 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 S 1 XZ 0.124165 0.000000 0.000000 -0.000000 1.032296 25 S 1 YZ 0.000000 0.124165 0.000000 1.032296 -0.000000 21 22 23 4.8287 4.8287 4.8287 B1G AG AG 1 S 1 S -0.000000 -0.000000 -0.000000 2 S 1 S -0.000000 -0.000000 -0.000000 3 S 1 S -0.000000 -0.000000 -0.000000 4 S 1 S -0.000000 -0.000000 -0.000000 5 S 1 X -0.000000 -0.000000 -0.000000 6 S 1 Y -0.000000 -0.000000 -0.000000 7 S 1 Z -0.000000 -0.000000 -0.000000 8 S 1 X -0.000000 -0.000000 -0.000000 9 S 1 Y -0.000000 -0.000000 -0.000000 10 S 1 Z -0.000000 -0.000000 -0.000000 11 S 1 X -0.000000 -0.000000 -0.000000 12 S 1 Y -0.000000 -0.000000 -0.000000 13 S 1 Z -0.000000 -0.000000 -0.000000 14 S 1 XX -0.000000 0.201039 -0.348210 15 S 1 YY -0.000000 0.201039 0.348210 16 S 1 ZZ -0.000000 -0.402078 -0.000000 17 S 1 XY -0.402078 -0.000000 -0.000000 18 S 1 XZ -0.000000 -0.000000 -0.000000 19 S 1 YZ -0.000000 -0.000000 -0.000000 20 S 1 XX -0.000000 -0.516148 0.893994 21 S 1 YY -0.000000 -0.516148 -0.893994 22 S 1 ZZ -0.000000 1.032296 -0.000000 23 S 1 XY 1.032296 -0.000000 -0.000000 24 S 1 XZ -0.000000 -0.000000 -0.000000 25 S 1 YZ -0.000000 -0.000000 -0.000000 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 95.24% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -549.1094585095 TWO ELECTRON ENERGY = 151.7490371121 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -397.3604213974 ELECTRON-ELECTRON POTENTIAL ENERGY = 151.7490371121 NUCLEUS-ELECTRON POTENTIAL ENERGY = -946.4007708381 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -794.6517337261 TOTAL KINETIC ENERGY = 397.2913123286 VIRIAL RATIO (V/T) = 2.0001739506 --------------------------------------- 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 2.000000 2.000000 2.000000 2.000000 2.000000 6 7 8 9 2.000000 1.333333 1.333333 1.333333 1 2.000000 1.333333 1.333333 1.333333 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 S 1 S 2.00003 1.99490 2 S 1 S 2.00568 1.27610 3 S 1 S 0.99594 0.80069 4 S 1 S 0.99835 0.61305 5 S 1 X 1.99994 1.98676 6 S 1 Y 1.99994 1.98676 7 S 1 Z 1.99994 1.98676 8 S 1 X 0.67316 0.67818 9 S 1 Y 0.67316 0.67818 10 S 1 Z 0.67316 0.67818 11 S 1 X 0.66024 0.66839 12 S 1 Y 0.66024 0.66839 13 S 1 Z 0.66024 0.66839 14 S 1 XX 0.00000 0.25320 15 S 1 YY 0.00000 0.25320 16 S 1 ZZ 0.00000 0.25320 17 S 1 XY 0.00000 0.00000 18 S 1 XZ 0.00000 0.00000 19 S 1 YZ 0.00000 0.00000 20 S 1 XX 0.00000 0.18522 21 S 1 YY 0.00000 0.18522 22 S 1 ZZ 0.00000 0.18522 23 S 1 XY 0.00000 0.00000 24 S 1 XZ 0.00000 0.00000 25 S 1 YZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 16.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 S 16.000000 0.000000 16.000000 -0.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 S 6.00 10.00 0.00 0.00 0.00 0.00 0.00 16.00 -------------------- RADIAL WAVEFUNCTIONS -------------------- THERE ARE 5 SHELLS TO BE COMPUTED SHELL 1 CONTAINS ATOMIC ORBITALS 1 SHELL 2 CONTAINS ATOMIC ORBITALS 2 SHELL 3 CONTAINS ATOMIC ORBITALS 3 4 5 SHELL 4 CONTAINS ATOMIC ORBITALS 6 SHELL 5 CONTAINS ATOMIC ORBITALS 7 8 9 RMAX= 40.000 NTICKS=40001 (SO, RADIAL INCREMENT= 0.001 BOHR) SHELL NORMALIZATION BOHR BOHR**2 1 0.99999998 0.0971 0.0127 2 0.99999989 0.4756 0.2684 3 0.99999996 0.4414 0.2427 4 0.99999985 1.7157 3.4168 5 0.99999993 2.0735 5.0859 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 3.73 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.49% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jan 30 01:06:13 2014 DDI: 263224 bytes (0.3 MB / 0 MWords) used by master data server.