Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/andrae/progs/gamess/gamess.01.x 06_C__p2_3-P ****************************************************** * 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 01:03:05 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF MULT=3 ISPHER=1 EXETYP=RUN $END INPUT CARD> $SYSTEM TIMLIM=1 KDIAG=3 $END INPUT CARD> $BASIS GBASIS=CCD $END INPUT CARD> $RADIAL NSHELL=3 IDEGSH(1)=1,1,3 INPUT CARD> MEMSH(1)=1, 2, 3,4,5 INPUT CARD> RMAX=40 NTICKS=40001 $END INPUT CARD> $DATA INPUT CARD>C (2p)2 3-P TERM INPUT CARD>DNH 2 INPUT CARD> INPUT CARD>C 6. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DET GROUP=C1 NCORE=2 NACT=3 NELS=2 NSTATE=3 INPUT CARD> WSTATE(1)=1,1,1 $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 --------- C (2p)2 3-P 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 C 6.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 1 C 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 15 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 = 6 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 2 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 = 3 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 14 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 5 AU = 0 B3U = 2 B3G = 1 B1G = 1 B1U = 2 B2U = 2 B2G = 1 ..... 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 2611 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 15 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 14 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). 4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=AG 3=B3U 4=B2U 5=B1U 6=AG 7=AG 8=AG 9=B3U 10=B3G 11=B1G 12=B1U 13=B2U 14=B2G ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90417 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 = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1188 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ----------------- 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 = 2 NUMBER OF ACTIVE ORBITALS = 3 NUMBER OF ALPHA ELECTRONS = 4 ( 2 ACTIVE) NUMBER OF BETA ELECTRONS = 2 ( 0 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF CI STATES REQUESTED = 3 NUMBER OF CI STARTING VECTORS = 3 MAX. NO. OF CI EXPANSION VECTORS = 10 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= 1 DM2 WEIGHT= 0.33333 STATE= 2 DM2 WEIGHT= 0.33333 STATE= 3 DM2 WEIGHT= 0.33333 STATE-AVERAGED MCSCF USING IROOT= 0 AS ITS STATE-SPECIFIC E CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 2 CORE, 3 ACTIVE ARE CORE= A A ACTIVE= A A A OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 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 = 2 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 14 TOTAL NUMBER OF ATOMIC ORBITALS = 14 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 66721 NUMBER OF WORDS AVAILABLE = 1000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 0.00000000 ----- FROZEN CORE ENERGY = -36.36831790 ... SYMMETRY ... CPU = 0.00 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 132 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 9 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% -------------------------------------------------- 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= 1.0 IS 3 WHICH INCLUDES 3 CSFS WITH S= 1.0 THE DETERMINANT FULL CI REQUIRES 169103 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= -37.6443865612 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 000 | 1.0000000 STATE 2 ENERGY= -37.6443865612 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 011 | 000 | 1.0000000 STATE 3 ENERGY= -37.6443865612 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 000 | 1.0000000 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30113 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 3 ROOT(S) STATE= 1 ENERGY= -37.6443865612 WEIGHT= 0.33333 S= 1.00 STATE= 2 ENERGY= -37.6443865612 WEIGHT= 0.33333 S= 1.00 STATE= 3 ENERGY= -37.6443865612 WEIGHT= 0.33333 S= 1.00 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 32382 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 = 0.549656 ROTMAX = 0.029815 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 MICIT = 2 ASYMM = 0.171671 ROTMAX = 0.003645 MICIT = 3 ASYMM = 0.155237 ROTMAX = 0.013987 MICIT = 4 ASYMM = 0.129635 ROTMAX = 0.011819 MICIT = 5 ASYMM = 0.108322 ROTMAX = 0.010072 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -37.644386561 -0.644386561 0.549656 6 2 2.981E-02 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -37.679163338 -0.034776777 0.074336 6 2 7.215E-04 1 0.0000 3 -37.681052626 -0.001889288 0.087707 6 1 3.359E-04 1 0.0000 4 -37.682005454 -0.000952828 0.015003 6 2 1.202E-04 1 0.0000 5 -37.682298403 -0.000292949 0.009615 6 1 1.411E-04 1 0.0000 6 -37.682390629 -0.000092227 0.000571 6 2 8.001E-07 1 0.0000 7 -37.682391288 -0.000000658 0.000109 6 2 2.925E-09 1 0.0000 8 -37.682391293 -0.000000005 0.000005 6 1 1.391E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.6823912928 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= -37.6823912928 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 101 | 000 | 1.0000000 STATE 2 ENERGY= -37.6823912928 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 011 | 000 | 1.0000000 STATE 3 ENERGY= -37.6823912928 S= 1.00 SZ= 1.00 SPACE SYM=A ALPHA|BETA | COEFFICIENT -----|-----|------------ 110 | 000 | 1.0000000 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 1 0.6666667 2 0.0000000 0.6666667 3 0.0000000 0.0000000 0.6666667 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 2 FILLED, 3 ACTIVE, AND 9 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -11.3248 -0.7039 0.6667 0.6667 0.6667 AG AG B3U B1U B2U 1 C 1 S 1.000602 -0.000002 0.000000 0.000000 0.000000 2 C 1 S -0.000000 0.497833 0.000000 0.000000 0.000000 3 C 1 S -0.003191 0.580498 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.668823 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.668823 6 C 1 Z 0.000000 0.000000 0.000000 0.668823 0.000000 7 C 1 X 0.000000 0.000000 0.468841 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.468841 9 C 1 Z 0.000000 0.000000 0.000000 0.468841 0.000000 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 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)= 0.00(100.0%) MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 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 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 4) 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)=-2.00( 50.0%) 2.00( 50.0%) MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 6) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -11.3248 -0.7039 -0.0540 -0.0540 -0.0540 AG AG B1U B2U B3U 1 C 1 S 1.000602 -0.000002 0.000000 0.000000 0.000000 2 C 1 S -0.000000 0.497833 0.000000 0.000000 0.000000 3 C 1 S -0.003191 0.580498 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.668823 5 C 1 Y 0.000000 0.000000 0.000000 0.668823 0.000000 6 C 1 Z 0.000000 0.000000 0.668823 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.468841 8 C 1 Y 0.000000 0.000000 0.000000 0.468841 0.000000 9 C 1 Z 0.000000 0.000000 0.468841 0.000000 0.000000 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.6983 0.6983 0.6983 0.7544 1.4111 B1U B2U B3U AG B1G 1 C 1 S -0.000000 -0.000000 -0.000000 0.642149 0.000000 2 C 1 S -0.000000 -0.000000 -0.000000 1.602234 0.000000 3 C 1 S -0.000000 -0.000000 -0.000000 -1.564515 0.000000 4 C 1 X -0.000000 -0.000000 -0.972040 0.000000 0.000000 5 C 1 Y -0.000000 -0.972040 -0.000000 0.000000 0.000000 6 C 1 Z -0.972040 -0.000000 -0.000000 0.000000 0.000000 7 C 1 X -0.000000 -0.000000 1.082762 0.000000 0.000000 8 C 1 Y -0.000000 1.082762 -0.000000 0.000000 0.000000 9 C 1 Z 1.082762 -0.000000 -0.000000 0.000000 0.000000 10 C 1 XX -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 C 1 YY -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C 1 ZZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 1 XY -0.000000 -0.000000 -0.000000 0.000000 1.000000 14 C 1 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 C 1 YZ -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 12 13 14 1.4111 1.4111 1.4111 1.4111 B3G B2G AG AG 1 C 1 S 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 3 C 1 S 0.000000 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 10 C 1 XX 0.000000 0.000000 -0.500000 0.866025 11 C 1 YY 0.000000 0.000000 -0.500000 -0.866025 12 C 1 ZZ 0.000000 0.000000 1.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 1.000000 0.000000 0.000000 15 C 1 YZ 1.000000 0.000000 0.000000 0.000000 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ALL STATES AVERAGED IN THE MCSCF ARE DEGENERATE, THEREFORE PROPERTIES WILL BE COMPUTED USING THE AVERAGE DENSITY MATRIX ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -50.4470741922 TWO ELECTRON ENERGY = 12.7646828993 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -37.6823912928 ELECTRON-ELECTRON POTENTIAL ENERGY = 12.7646828993 NUCLEUS-ELECTRON POTENTIAL ENERGY = -88.1294324156 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -75.3647495163 TOTAL KINETIC ENERGY = 37.6823582235 VIRIAL RATIO (V/T) = 2.0000008776 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 0.666667 0.666667 0.666667 1 2.000000 2.000000 0.666667 0.666667 0.666667 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 C 1 S 2.00119 1.92019 2 C 1 S 0.91086 0.71127 3 C 1 S 1.08795 0.71230 4 C 1 X 0.40917 0.39761 5 C 1 Y 0.40917 0.39761 6 C 1 Z 0.40917 0.39761 7 C 1 X 0.25750 0.26906 8 C 1 Y 0.25750 0.26906 9 C 1 Z 0.25750 0.26906 10 C 1 XX 0.00000 0.21875 11 C 1 YY 0.00000 0.21875 12 C 1 ZZ 0.00000 0.21875 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.00000 0.00000 15 C 1 YZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 6.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.000000 0.000000 6.000000 -0.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 4.00 2.00 0.00 0.00 0.00 0.00 0.00 6.00 -------------------- RADIAL WAVEFUNCTIONS -------------------- THERE ARE 3 SHELLS TO BE COMPUTED SHELL 1 CONTAINS ATOMIC ORBITALS 1 SHELL 2 CONTAINS ATOMIC ORBITALS 2 SHELL 3 CONTAINS ATOMIC ORBITALS 3 4 5 RMAX= 40.000 NTICKS=40001 (SO, RADIAL INCREMENT= 0.001 BOHR) SHELL NORMALIZATION BOHR BOHR**2 1 0.99999990 0.2684 0.0972 2 0.99999986 1.5865 3.0298 3 0.99999994 1.7047 3.6624 --------------------- 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 = 1.37 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 99.32% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jan 30 01:03:07 2014 DDI: 263224 bytes (0.3 MB / 0 MWords) used by master data server.