----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:30:43 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192664708 480334092 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam40.inp to your run's scratch directory... cp tests/standard/exam40.inp /mnt/disk2/nikita/scr/exam40.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam40 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam40 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:30:44 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM40. INPUT CARD>! CH2 singlet/triplet...minimum energy crossing. INPUT CARD>! Ansatz is full valence MCSCF in cc-pVDZ basis, INPUT CARD>! 25 AOs and 24 MOs, using spherical harmonics. INPUT CARD>! INPUT CARD>! It is well known that the ground state of CH2 INPUT CARD>! (A.Kalemos, T.H.Dunning, A.Mavridis, J.F.Harrison INPUT CARD>! Can.J.Chem. 82, 684-693(2004)) is a triplet, INPUT CARD>! but that the singlet state becomes the lowest INPUT CARD>! surface at small angles. In this basis, the INPUT CARD>! states have their minima at INPUT CARD>! r(CH) a(HCH) Energy INPUT CARD>! 3-B-1 1.10155 130.9955 -38.9605726 INPUT CARD>! 1-A-1 1.13868 99.9417 -38.9415486 INPUT CARD>! and we know there is a crossing of these states INPUT CARD>! somewhere. Starting between the minima, near INPUT CARD>! R=1.11 and angle=115, where INPUT CARD>! triplet E= -38.9565003, dE/dZ(C)=+.0259717 INPUT CARD>! singlet E= -38.9359506, dE/dZ(C)=-.0411344, INPUT CARD>! the seam minimization stops in 13 steps at INPUT CARD>! C 0.0 .0000000000 .0977833873 INPUT CARD>! H 0.0 -.8659658151 -.6448916937 INPUT CARD>! H 0.0 .8659658151 -.6448916937 INPUT CARD>! which is R=1.1408, angle=98.77, actually just INPUT CARD>! inside the 1-A-1's bond angle. This MEX point INPUT CARD>! is the "transition state" for spin-orbit-coupling INPUT CARD>! induced inter-system-crossing (ISC) between INPUT CARD>! these two surfaces, see N.Matsunaga, S.Koseki, INPUT CARD>! M.S.Gordon J.Chem.Phys. 104, 7988-7996(1996). INPUT CARD>! Note that the MEX's energy and structure are INPUT CARD>! very similar to the singlet state's minimum: INPUT CARD>! Energy of First State = -38.941516 INPUT CARD>! Energy of Second State = -38.941513 INPUT CARD>! Energy Difference = .000003 INPUT CARD>! Max Effective Gradient = .000009 INPUT CARD>! RMS Effective Gradient = .000005 INPUT CARD>! Max Change of X = .000023 INPUT CARD>! RMS change of X = .000011 INPUT CARD>! PARALLEL GRADIENT (in seam) has RMS=.026456 INPUT CARD>! INPUT CARD> $contrl runtyp=mex ispher=1 nzvar=3 $end INPUT CARD> $system timlim=2 $end INPUT CARD> $basis gbasis=ccd $end INPUT CARD> $guess guess=moread norb=24 $end INPUT CARD> $zmat izmat(1)=1,1,2, 1,1,3, 2,2,1,3 $end INPUT CARD> $mex scf1=mcscf mult1=3 nmos1=24 INPUT CARD> scf2=mcscf mult2=1 nmos2=24 nrdmos=3 $end INPUT CARD> $det1 stsym=b1 ncore=1 nact=6 nels=6 $end INPUT CARD> $det2 stsym=a1 ncore=1 nact=6 nels=6 $end INPUT CARD> $data 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 --------- methylene...cc-pVDZ basis set THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.7687835245 -1.1262766887 HYDROGEN 1.0 0.0000000000 1.7687835245 -1.1262766887 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 1 CARB 0.0000000 1.1096450 * 1.1096450 * 2 HYDR 1.1096450 * 0.0000000 1.8720000 * 3 HYDR 1.1096450 * 1.8720000 * 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) CARBON 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 HYDROGEN 10 S 23 13.0100000 0.033498726390 10 S 24 1.9620000 0.234800801174 10 S 25 0.4446000 0.813682957883 11 S 26 0.1220000 1.000000000000 12 P 27 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 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 = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.0053455637 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=MEX EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 2.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ------------ $MEX OPTIONS ------------ SCF1 =MCSCF SCF2 =MCSCF MULT1 = 3 MULT2 = 1 MPLEVL = 0 MPLEVL = 0 DFTTYP =NONE DFTTYP =NONE NMOS1 = 24 NMOS2 = 24 NRDMOS= 3 NPRT = 0 NSTEP = 50 STPSZ = 1.00E-01 ENERGY DIFFERENCE THRESHOLD, TDE = 1.00E-05 MAX. CHANGE IN DISPLACEMENT, TDXMAX = 2.00E-03 RMS CHANGE IN DISPLACEMENT, TDXRMS = 1.50E-03 MAX. CHANGE IN GRADIENT, TGMAX = 5.00E-04 RMS CHANGE IN GRADIENT, TGRMS = 3.00E-04 ---------------- 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 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.0969250 1.1096450 2 STRETCH 1 3 2.0969250 1.1096450 3 BEND 2 1 3 2.0075813 115.0259340 ------------------------------------------ THE POINT GROUP IS CNV, 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 24 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 11 A2 = 2 B1 = 4 B2 = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------------------------------ MINIMUM ENERGY CROSSING POINT SEARCH ------------------------------------ ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.01 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% READING AND STORING 24 ORBITALS FROM $VEC1 FOR STATE 1 --------------------------------------------------------- RECORD WRITTEN TO 406 FOR MCSCF STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 READING AND STORING 24 ORBITALS FROM $VEC2 FOR STATE 2 --------------------------------------------------------- RECORD WRITTEN TO 408 FOR MCSCF STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 MEMORY NEEDED FOR MEX POINT SEARCH = 1538 WORDS --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 0.9360000000 -0.5960000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.0969250 1.1096450 2 STRETCH 1 3 2.0969250 1.1096450 3 BEND 2 1 3 2.0075813 115.0259340 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ******************** 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 50.00% STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 ---------------------- 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 90474 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 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2524 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4462 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 6.0053455637 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C2V THE STATE SYMMETRY = B1 NUMBER OF CORE ORBITALS = 1 NUMBER OF ACTIVE ORBITALS = 6 NUMBER OF ALPHA ELECTRONS = 5 ( 4 ACTIVE) NUMBER OF BETA ELECTRONS = 3 ( 2 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 7 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 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-06 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 1 CORE, 6 ACTIVE ARE CORE= A1 ACTIVE= A1 B2 A1 B1 A1 B2 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 = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 24 TOTAL NUMBER OF ATOMIC ORBITALS = 24 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 117201 NUMBER OF WORDS AVAILABLE = 998462 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 6.00534556 ----- FROZEN CORE ENERGY = -34.26667958 ... SYMMETRY ... CPU = 0.00 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 3943 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 85 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 62.50% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY B1 IN POINT GROUP C2V WITH SZ= 1.0 IS 65 THE DETERMINANT FULL CI REQUIRES 172367 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -38.9565003125 S= 1.00 SZ= 1.00 SPACE SYM=B1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111100 | 110000 | 0.9807848 111100 | 011000 | 0.0964372 101101 | 100001 | -0.0670793 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30459 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -38.9565003125 WEIGHT= 1.00000 S= 1.00 SIEVING THE A1 SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C2V 84 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 60.00% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 41437 NUMBER AVAILABLE = 998462 ----- 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 = 0.000002 ROTMAX = 0.000001 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 ..... 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 60.00% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -38.956500312 -0.956500312 0.000002 13 4 1.145E-06 1 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -38.956500312 0.000000000 0.000002 12 5 1.273E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9565003125 AFTER 2 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=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -38.9565003125 S= 1.00 SZ= 1.00 SPACE SYM=B1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111100 | 110000 | 0.9807848 111100 | 011000 | 0.0964371 101101 | 100001 | -0.0670793 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9714905 2 0.0000000 1.9726541 3 -0.0932790 0.0000000 1.0084743 4 0.0000000 0.0000000 0.0000000 1.0000000 5 -0.0276668 0.0000000 0.0354927 0.0000000 0.0245465 6 0.0000000 -0.0326644 0.0000000 0.0000000 0.0000000 6 6 0.0228346 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... ONLY THE 1 CORE AND 17 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -11.2433 1.9809 1.9732 1.0006 1.0000 A1 A1 B2 A1 B1 1 C 1 S 1.001732 -0.006409 0.000000 0.007627 0.000000 2 C 1 S -0.000442 0.370026 0.000000 0.246302 0.000000 3 C 1 S -0.008950 0.283585 0.000000 0.386378 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.636272 5 C 1 Y 0.000000 0.000000 0.433775 0.000000 0.000000 6 C 1 Z 0.000149 -0.146825 0.000000 0.546100 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.492358 8 C 1 Y 0.000000 0.000000 0.170502 0.000000 0.000000 9 C 1 Z 0.000884 -0.052409 0.000000 0.359448 0.000000 10 C 1 XX -0.000331 -0.005886 0.000000 0.012701 0.000000 11 C 1 YY 0.000547 0.007024 0.000000 -0.022491 0.000000 12 C 1 ZZ -0.000217 -0.001138 0.000000 0.009790 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 0.004422 15 C 1 YZ 0.000000 0.000000 -0.026774 0.000000 0.000000 16 H 2 S -0.002399 0.257981 -0.329288 -0.128444 0.000000 17 H 2 S 0.001145 0.051112 -0.130808 -0.063557 0.000000 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.017825 19 H 2 Y -0.000527 0.023572 -0.009468 -0.008016 0.000000 20 H 2 Z -0.000494 0.011168 -0.013269 0.009331 0.000000 21 H 3 S -0.002399 0.257981 0.329288 -0.128444 0.000000 22 H 3 S 0.001145 0.051112 0.130808 -0.063557 0.000000 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.017825 24 H 3 Y 0.000527 -0.023572 -0.009468 0.008016 0.000000 25 H 3 Z -0.000494 0.011168 0.013269 0.009331 0.000000 6 7 0.0230 0.0223 A1 B2 1 C 1 S 0.217117 0.000000 2 C 1 S 0.757126 0.000000 3 C 1 S 0.285066 0.000000 4 C 1 X 0.000000 0.000000 5 C 1 Y 0.000000 0.957205 6 C 1 Z -0.561819 0.000000 7 C 1 X 0.000000 0.000000 8 C 1 Y 0.000000 0.212134 9 C 1 Z -0.214658 0.000000 10 C 1 XX 0.033790 0.000000 11 C 1 YY -0.007308 0.000000 12 C 1 ZZ -0.026482 0.000000 13 C 1 XY 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 15 C 1 YZ 0.000000 -0.036217 16 H 2 S -0.682160 0.644523 17 H 2 S -0.189133 0.220422 18 H 2 X 0.000000 0.000000 19 H 2 Y 0.006757 -0.014664 20 H 2 Z -0.006177 -0.006724 21 H 3 S -0.682160 -0.644523 22 H 3 S -0.189133 -0.220422 23 H 3 X 0.000000 0.000000 24 H 3 Y -0.006757 -0.014664 25 H 3 Z -0.006177 0.006724 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -11.2433 0.0000 0.0000 0.0000 0.0000 A1 A1 B2 A1 B1 1 C 1 S 1.001732 -0.002923 0.000000 0.000646 0.000000 2 C 1 S -0.000442 0.401526 0.000000 0.183124 0.000000 3 C 1 S -0.008950 0.323104 0.000000 0.347198 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.636272 5 C 1 Y 0.000000 0.000000 0.449743 0.000000 0.000000 6 C 1 Z 0.000149 -0.100450 0.000000 0.576899 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.492358 8 C 1 Y 0.000000 0.000000 0.174030 0.000000 0.000000 9 C 1 Z 0.000884 -0.020152 0.000000 0.370072 0.000000 10 C 1 XX -0.000331 -0.004209 0.000000 0.012024 0.000000 11 C 1 YY 0.000547 0.004728 0.000000 -0.022793 0.000000 12 C 1 ZZ -0.000217 -0.000519 0.000000 0.010770 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 0.004422 15 C 1 YZ 0.000000 0.000000 -0.027376 0.000000 0.000000 16 H 2 S -0.002399 0.235815 -0.318449 -0.128807 0.000000 17 H 2 S 0.001145 0.042365 -0.127099 -0.061551 0.000000 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.017825 19 H 2 Y -0.000527 0.022771 -0.009713 -0.010473 0.000000 20 H 2 Z -0.000494 0.011938 -0.013379 0.008424 0.000000 21 H 3 S -0.002399 0.235815 0.318449 -0.128807 0.000000 22 H 3 S 0.001145 0.042365 0.127099 -0.061551 0.000000 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.017825 24 H 3 Y 0.000527 -0.022771 -0.009713 0.010473 0.000000 25 H 3 Z -0.000494 0.011938 0.013379 0.008424 0.000000 6 7 8 9 10 0.0000 0.0000 0.4267 0.4931 0.6562 A1 B2 A1 B2 B2 1 C 1 S 0.217324 0.000000 -0.120605 0.000000 0.000000 2 C 1 S 0.758991 0.000000 -0.163627 0.000000 0.000000 3 C 1 S 0.293305 0.000000 1.790740 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.949807 0.000000 -0.085644 -0.567640 6 C 1 Z -0.540852 0.000000 0.103615 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.209249 0.000000 1.162152 2.220849 9 C 1 Z -0.201663 0.000000 -0.582737 0.000000 0.000000 10 C 1 XX 0.034285 0.000000 -0.144401 0.000000 0.000000 11 C 1 YY -0.008166 0.000000 0.151951 0.000000 0.000000 12 C 1 ZZ -0.026118 0.000000 -0.007550 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 -0.035764 0.000000 -0.209796 -0.024926 16 H 2 S -0.690068 0.649947 0.474131 -0.499665 0.431135 17 H 2 S -0.191937 0.222582 -1.499216 1.985851 1.122120 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 2 Y 0.006111 -0.014503 -0.116020 0.095589 0.097801 20 H 2 Z -0.006038 -0.006501 -0.036931 0.086291 0.037117 21 H 3 S -0.690068 -0.649947 0.474131 0.499665 -0.431135 22 H 3 S -0.191937 -0.222582 -1.499216 -1.985851 -1.122120 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 3 Y -0.006111 -0.014503 0.116020 0.095589 0.097801 25 H 3 Z -0.006038 0.006501 -0.036931 -0.086291 -0.037117 11 12 13 14 15 0.6899 0.7174 0.9527 1.2130 1.2744 A1 B1 A1 A2 A1 1 C 1 S -0.019534 0.000000 -0.747692 0.000000 -0.185181 2 C 1 S -0.150909 0.000000 -1.637964 0.000000 -0.395226 3 C 1 S -0.577603 0.000000 3.397712 0.000000 0.846642 4 C 1 X 0.000000 -0.980633 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z -0.846615 0.000000 -0.089129 0.000000 -0.045159 7 C 1 X 0.000000 1.091119 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 1.351448 0.000000 -0.694302 0.000000 -0.363291 10 C 1 XX 0.001365 0.000000 0.031791 0.000000 0.410165 11 C 1 YY 0.018796 0.000000 -0.095411 0.000000 0.306431 12 C 1 ZZ -0.020161 0.000000 0.063620 0.000000 -0.716596 13 C 1 XY 0.000000 0.000000 0.000000 0.631062 0.000000 14 C 1 XZ 0.000000 -0.008354 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.279728 0.000000 -0.308526 0.000000 -0.160087 17 H 2 S 0.301264 0.000000 -1.037398 0.000000 -0.230865 18 H 2 X 0.000000 -0.050136 0.000000 -0.364638 0.000000 19 H 2 Y 0.052962 0.000000 -0.036891 0.000000 -0.166422 20 H 2 Z 0.013085 0.000000 -0.143051 0.000000 0.261098 21 H 3 S 0.279728 0.000000 -0.308526 0.000000 -0.160087 22 H 3 S 0.301264 0.000000 -1.037398 0.000000 -0.230865 23 H 3 X 0.000000 -0.050136 0.000000 0.364638 0.000000 24 H 3 Y -0.052962 0.000000 0.036891 0.000000 0.166422 25 H 3 Z 0.013085 0.000000 -0.143051 0.000000 0.261098 16 17 18 19 20 1.3273 1.6691 1.7529 1.9720 1.9796 B1 B2 A1 B2 B1 1 C 1 S 0.000000 0.000000 -0.312520 0.000000 0.000000 2 C 1 S 0.000000 0.000000 -0.619614 0.000000 0.000000 3 C 1 S 0.000000 0.000000 1.342276 0.000000 0.000000 4 C 1 X 0.091049 0.000000 0.000000 0.000000 -0.189678 5 C 1 Y 0.000000 -0.072852 0.000000 0.262384 0.000000 6 C 1 Z 0.000000 0.000000 0.024605 0.000000 0.000000 7 C 1 X 0.110341 0.000000 0.000000 0.000000 -0.329619 8 C 1 Y 0.000000 0.779933 0.000000 -0.411944 0.000000 9 C 1 Z 0.000000 0.000000 -0.611052 0.000000 0.000000 10 C 1 XX 0.000000 0.000000 -0.943129 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.687189 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.255941 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.796002 0.000000 0.000000 0.000000 0.719159 15 C 1 YZ 0.000000 -0.251655 0.000000 0.985060 0.000000 16 H 2 S 0.000000 0.315661 -0.628277 -0.513870 0.000000 17 H 2 S 0.000000 0.219567 -0.215778 0.120427 0.000000 18 H 2 X -0.294542 0.000000 0.000000 0.000000 0.773138 19 H 2 Y 0.000000 -0.457397 0.036804 0.062919 0.000000 20 H 2 Z 0.000000 0.529349 0.247598 0.441824 0.000000 21 H 3 S 0.000000 -0.315661 -0.628277 0.513870 0.000000 22 H 3 S 0.000000 -0.219567 -0.215778 -0.120427 0.000000 23 H 3 X -0.294542 0.000000 0.000000 0.000000 0.773138 24 H 3 Y 0.000000 -0.457397 -0.036804 0.062919 0.000000 25 H 3 Z 0.000000 -0.529349 0.247598 -0.441824 0.000000 21 22 23 24 2.0856 2.3154 2.6679 2.6806 A2 A1 A1 B2 1 C 1 S 0.000000 0.025361 0.294790 0.000000 2 C 1 S 0.000000 0.071432 0.782226 0.000000 3 C 1 S 0.000000 0.415159 1.553386 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 -1.206628 6 C 1 Z 0.000000 -0.270581 -0.743853 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -1.014685 9 C 1 Z 0.000000 -0.400505 -0.413028 0.000000 10 C 1 XX 0.000000 -0.076452 -0.752748 0.000000 11 C 1 YY 0.000000 -0.796145 1.013928 0.000000 12 C 1 ZZ 0.000000 0.872596 -0.261180 0.000000 13 C 1 XY 0.989180 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 1.337070 16 H 2 S 0.000000 -0.014144 -0.951870 -1.104538 17 H 2 S 0.000000 -0.232467 -0.502414 -0.627661 18 H 2 X 0.750171 0.000000 0.000000 0.000000 19 H 2 Y 0.000000 -0.630119 -0.879818 -1.017385 20 H 2 Z 0.000000 0.574479 -0.773231 -0.581603 21 H 3 S 0.000000 -0.014144 -0.951870 1.104538 22 H 3 S 0.000000 -0.232467 -0.502414 0.627661 23 H 3 X -0.750171 0.000000 0.000000 0.000000 24 H 3 Y 0.000000 0.630119 0.879818 -1.017385 25 H 3 Z 0.000000 0.574479 -0.773231 0.581603 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 53.85% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.6077518221 TWO ELECTRON ENERGY = 18.6459059459 NUCLEAR REPULSION ENERGY = 6.0053455637 ------------------ TOTAL ENERGY = -38.9565003125 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.6459059459 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.5193549810 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.0053455637 ------------------ TOTAL POTENTIAL ENERGY = -77.8681034713 TOTAL KINETIC ENERGY = 38.9116031589 VIRIAL RATIO (V/T) = 2.0011538243 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 1.980932 1.973201 1.000616 1.000000 1 2.000328 1.192635 0.975214 0.954228 0.989591 2 -0.000164 0.394148 0.498993 0.023194 0.005204 3 -0.000164 0.394148 0.498993 0.023194 0.005204 6 7 0.022964 0.022288 1 0.010598 0.011732 2 0.006183 0.005278 3 0.006183 0.005278 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 2.00324 1.89830 2 C 1 S 0.68337 0.51107 3 C 1 S 0.62159 0.38431 4 C 1 X 0.57590 0.55069 5 C 1 Y 0.69348 0.62103 6 C 1 Z 0.53555 0.50024 7 C 1 X 0.41371 0.40829 8 C 1 Y 0.28044 0.43598 9 C 1 Z 0.30984 0.35261 10 C 1 XX 0.00011 0.12065 11 C 1 YY 0.00408 0.19013 12 C 1 ZZ 0.00000 0.14626 13 C 1 XY -0.00002 0.00000 14 C 1 XZ 0.01303 0.00019 15 C 1 YZ 0.00000 0.03636 16 H 2 S 0.73410 0.58355 17 H 2 S 0.17109 0.26281 18 H 2 X 0.00520 0.02041 19 H 2 Y 0.01426 0.03215 20 H 2 Z 0.00818 0.02302 21 H 3 S 0.73410 0.58355 22 H 3 S 0.17109 0.26281 23 H 3 X 0.00520 0.02041 24 H 3 Y 0.01426 0.03215 25 H 3 Z 0.00818 0.02302 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.4034438 2 0.3654416 0.6012655 3 0.3654416 -0.0338707 0.6012655 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.134327 -0.134327 6.156120 -0.156120 2 HYDROGEN 0.932836 0.067164 0.921940 0.078060 3 HYDROGEN 0.932836 0.067164 0.921940 0.078060 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CARBON 3.31 2.81 0.02 0.00 0.00 0.00 0.00 6.13 2 HYDROGEN 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.93 3 HYDROGEN 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.93 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.161975 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.582480 0.582480 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9565003125 1.000000 1.00 BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 60.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 109172 WORDS. USING 987140 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1452 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 61.11% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0259717 2 HYDROGEN 1.0 0.0000000 0.0069335 -0.0129859 3 HYDROGEN 1.0 0.0000000 -0.0069335 -0.0129859 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 6.0053455637 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C2V THE STATE SYMMETRY = A1 NUMBER OF CORE ORBITALS = 1 NUMBER OF ACTIVE ORBITALS = 6 NUMBER OF ALPHA ELECTRONS = 4 ( 3 ACTIVE) NUMBER OF BETA ELECTRONS = 4 ( 3 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 7 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 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-06 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 1 CORE, 6 ACTIVE ARE CORE= A1 ACTIVE= A1 B2 A1 B1 A1 B2 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 = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 24 TOTAL NUMBER OF ATOMIC ORBITALS = 24 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 117201 NUMBER OF WORDS AVAILABLE = 998462 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 6.00534556 ----- FROZEN CORE ENERGY = -34.26646267 ... SYMMETRY ... CPU = 0.00 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 3943 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 85 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 57.89% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A1 IN POINT GROUP C2V WITH SZ= 0.0 IS 104 THE DETERMINANT FULL CI REQUIRES 173324 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -38.9359506091 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111000 | 111000 | 0.9624663 110100 | 110100 | -0.1875439 110100 | 011100 | -0.0649754 011100 | 110100 | -0.0649754 101001 | 101001 | -0.0647341 110010 | 111000 | -0.0536534 111000 | 110010 | -0.0536534 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 60.00% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30498 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -38.9359506091 WEIGHT= 1.00000 S= 0.00 SIEVING THE A1 SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C2V 85 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= 0.2 SECONDS, CPU UTILIZATION IS 57.14% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 41437 NUMBER AVAILABLE = 998462 ----- 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 = 0.000002 ROTMAX = 0.000002 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 57.14% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -38.935950609 -0.935950609 0.000002 16 4 1.649E-06 1 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -38.935950609 0.000000000 0.000001 16 4 1.211E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9359506091 AFTER 2 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=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -38.9359506091 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111000 | 111000 | 0.9624663 110100 | 110100 | -0.1875437 011100 | 110100 | -0.0649754 110100 | 011100 | -0.0649754 101001 | 101001 | -0.0647340 111000 | 110010 | -0.0536537 110010 | 111000 | -0.0536537 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9739317 2 0.0000000 1.9776291 3 -0.0227770 0.0000000 1.9054305 4 0.0000000 0.0000000 0.0000000 0.0943052 5 -0.0057149 0.0000000 -0.1020527 0.0000000 0.0278849 6 0.0000000 -0.0383807 0.0000000 0.0000000 0.0000000 6 6 0.0208186 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... ONLY THE 1 CORE AND 17 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -11.2698 1.9811 1.9784 1.9038 0.0943 A1 A1 B2 A1 B1 1 C 1 S 1.001680 0.000052 0.000000 0.000203 0.000000 2 C 1 S -0.002142 0.327667 0.000000 0.300218 0.000000 3 C 1 S -0.009939 0.182983 0.000000 0.488264 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.700571 5 C 1 Y 0.000000 0.000000 0.439816 0.000000 0.000000 6 C 1 Z -0.002759 -0.257625 0.000000 0.460933 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.397045 8 C 1 Y 0.000000 0.000000 0.159635 0.000000 0.000000 9 C 1 Z 0.000381 -0.131607 0.000000 0.365163 0.000000 10 C 1 XX -0.001197 -0.015649 0.000000 0.030997 0.000000 11 C 1 YY 0.000935 0.002432 0.000000 -0.000908 0.000000 12 C 1 ZZ 0.000263 0.013217 0.000000 -0.030089 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 0.203974 15 C 1 YZ 0.000000 0.000000 -0.042541 0.000000 0.000000 16 H 2 S -0.003033 0.276647 -0.327606 -0.078438 0.000000 17 H 2 S 0.001205 0.062438 -0.134235 -0.071099 0.000000 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.016542 19 H 2 Y -0.001020 0.025841 -0.008769 -0.000063 0.000000 20 H 2 Z -0.000747 0.007655 -0.012172 0.013911 0.000000 21 H 3 S -0.003033 0.276647 0.327606 -0.078438 0.000000 22 H 3 S 0.001205 0.062438 0.134235 -0.071099 0.000000 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.016542 24 H 3 Y 0.001020 -0.025841 -0.008769 0.000063 0.000000 25 H 3 Z -0.000747 0.007655 0.012172 0.013911 0.000000 6 7 0.0223 0.0201 A1 B2 1 C 1 S -0.195139 0.000000 2 C 1 S -0.678859 0.000000 3 C 1 S -0.246674 0.000000 4 C 1 X 0.000000 0.000000 5 C 1 Y 0.000000 0.963357 6 C 1 Z 0.720111 0.000000 7 C 1 X 0.000000 0.000000 8 C 1 Y 0.000000 0.178693 9 C 1 Z 0.013416 0.000000 10 C 1 XX 0.074917 0.000000 11 C 1 YY -0.012868 0.000000 12 C 1 ZZ -0.062048 0.000000 13 C 1 XY 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 15 C 1 YZ 0.000000 -0.091522 16 H 2 S 0.638688 0.637627 17 H 2 S 0.169048 0.225523 18 H 2 X 0.000000 0.000000 19 H 2 Y -0.005549 -0.022807 20 H 2 Z -0.027486 -0.023248 21 H 3 S 0.638688 -0.637627 22 H 3 S 0.169048 -0.225523 23 H 3 X 0.000000 0.000000 24 H 3 Y 0.005549 -0.022807 25 H 3 Z -0.027486 0.023248 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -11.2698 0.0000 0.0000 0.0000 0.0000 A1 A1 B2 A1 B1 1 C 1 S 1.001680 -0.000582 0.000000 -0.010390 0.000000 2 C 1 S -0.002142 0.401113 0.000000 0.149056 0.000000 3 C 1 S -0.009939 0.322106 0.000000 0.395325 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.700571 5 C 1 Y 0.000000 0.000000 0.458616 0.000000 0.000000 6 C 1 Z -0.002759 -0.102456 0.000000 0.555755 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.397045 8 C 1 Y 0.000000 0.000000 0.163107 0.000000 0.000000 9 C 1 Z 0.000381 -0.014103 0.000000 0.388057 0.000000 10 C 1 XX -0.001197 -0.005199 0.000000 0.038299 0.000000 11 C 1 YY 0.000935 0.001994 0.000000 -0.002300 0.000000 12 C 1 ZZ 0.000263 0.003205 0.000000 -0.035998 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 0.203974 15 C 1 YZ 0.000000 0.000000 -0.044327 0.000000 0.000000 16 H 2 S -0.003033 0.241889 -0.315044 -0.124184 0.000000 17 H 2 S 0.001205 0.038421 -0.129788 -0.077461 0.000000 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.016542 19 H 2 Y -0.001020 0.024575 -0.009214 -0.008223 0.000000 20 H 2 Z -0.000747 0.011431 -0.012625 0.009412 0.000000 21 H 3 S -0.003033 0.241889 0.315044 -0.124184 0.000000 22 H 3 S 0.001205 0.038421 0.129788 -0.077461 0.000000 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.016542 24 H 3 Y 0.001020 -0.024575 -0.009214 0.008223 0.000000 25 H 3 Z -0.000747 0.011431 0.012625 0.009412 0.000000 6 7 8 9 10 0.0000 0.0000 0.4282 0.5014 0.6479 A1 B2 A1 B2 B2 1 C 1 S -0.194861 0.000000 -0.121027 0.000000 0.000000 2 C 1 S -0.689373 0.000000 -0.147590 0.000000 0.000000 3 C 1 S -0.269627 0.000000 1.896603 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.954551 0.000000 -0.122646 -0.523181 6 C 1 Z 0.691396 0.000000 0.250735 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.175530 0.000000 1.211748 2.182281 9 C 1 Z -0.007561 0.000000 -0.823134 0.000000 0.000000 10 C 1 XX 0.072969 0.000000 -0.111200 0.000000 0.000000 11 C 1 YY -0.012770 0.000000 0.139851 0.000000 0.000000 12 C 1 ZZ -0.060199 0.000000 -0.028650 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 -0.090671 0.000000 -0.205272 -0.003587 16 H 2 S 0.645504 0.643926 0.414258 -0.505476 0.452172 17 H 2 S 0.173362 0.228111 -1.542087 2.010281 1.074475 18 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 2 Y -0.005198 -0.022631 -0.121171 0.101156 0.094028 20 H 2 Z -0.028078 -0.023005 -0.043070 0.092979 0.027550 21 H 3 S 0.645504 -0.643926 0.414258 0.505476 -0.452172 22 H 3 S 0.173362 -0.228111 -1.542087 -2.010281 -1.074475 23 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 3 Y 0.005198 -0.022631 0.121171 0.101156 0.094028 25 H 3 Z -0.028078 0.023005 -0.043070 -0.092979 -0.027550 11 12 13 14 15 0.6748 0.6935 0.9435 1.2002 1.2618 A1 B1 A1 A2 B1 1 C 1 S 0.047280 0.000000 -0.746741 0.000000 0.000000 2 C 1 S -0.035926 0.000000 -1.660454 0.000000 0.000000 3 C 1 S -0.798802 0.000000 3.275153 0.000000 0.000000 4 C 1 X 0.000000 -0.922035 0.000000 0.000000 -0.103717 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z -0.699371 0.000000 -0.226145 0.000000 0.000000 7 C 1 X 0.000000 1.125519 0.000000 0.000000 0.088862 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 1.302200 0.000000 -0.471799 0.000000 0.000000 10 C 1 XX -0.070598 0.000000 0.046647 0.000000 0.000000 11 C 1 YY 0.090017 0.000000 -0.087541 0.000000 0.000000 12 C 1 ZZ -0.019419 0.000000 0.040894 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.628391 0.000000 14 C 1 XZ 0.000000 -0.059021 0.000000 0.000000 0.791967 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.507062 0.000000 -0.231849 0.000000 0.000000 17 H 2 S 0.207807 0.000000 -0.994955 0.000000 0.000000 18 H 2 X 0.000000 -0.038596 0.000000 -0.366660 -0.280876 19 H 2 Y 0.003624 0.000000 -0.034860 0.000000 0.000000 20 H 2 Z 0.015595 0.000000 -0.137906 0.000000 0.000000 21 H 3 S 0.507062 0.000000 -0.231849 0.000000 0.000000 22 H 3 S 0.207807 0.000000 -0.994955 0.000000 0.000000 23 H 3 X 0.000000 -0.038596 0.000000 0.366660 -0.280876 24 H 3 Y -0.003624 0.000000 0.034860 0.000000 0.000000 25 H 3 Z 0.015595 0.000000 -0.137906 0.000000 0.000000 16 17 18 19 20 1.2742 1.6578 1.7268 1.9542 1.9728 A1 B2 A1 B1 B2 1 C 1 S 0.156679 0.000000 -0.337028 0.000000 0.000000 2 C 1 S 0.331177 0.000000 -0.686535 0.000000 0.000000 3 C 1 S -0.694396 0.000000 1.456828 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 -0.242993 0.000000 5 C 1 Y 0.000000 -0.095149 0.000000 0.000000 0.314865 6 C 1 Z 0.099993 0.000000 0.078195 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 -0.348491 0.000000 8 C 1 Y 0.000000 0.814665 0.000000 0.000000 -0.407407 9 C 1 Z 0.336720 0.000000 -0.664689 0.000000 0.000000 10 C 1 XX -0.429988 0.000000 -0.955344 0.000000 0.000000 11 C 1 YY -0.278261 0.000000 0.701992 0.000000 0.000000 12 C 1 ZZ 0.708249 0.000000 0.253353 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 0.691808 0.000000 15 C 1 YZ 0.000000 -0.277686 0.000000 0.000000 0.977868 16 H 2 S 0.165109 0.332076 -0.596746 0.000000 -0.478124 17 H 2 S 0.173591 0.227202 -0.263118 0.000000 0.112491 18 H 2 X 0.000000 0.000000 0.000000 0.778893 0.000000 19 H 2 Y 0.152598 -0.456053 0.004463 0.000000 0.047870 20 H 2 Z -0.279345 0.519346 0.237157 0.000000 0.452781 21 H 3 S 0.165109 -0.332076 -0.596746 0.000000 0.478124 22 H 3 S 0.173591 -0.227202 -0.263118 0.000000 -0.112491 23 H 3 X 0.000000 0.000000 0.000000 0.778893 0.000000 24 H 3 Y -0.152598 -0.456053 -0.004463 0.000000 0.047870 25 H 3 Z -0.279345 -0.519346 0.237157 0.000000 -0.452781 21 22 23 24 2.0722 2.3112 2.6673 2.6809 A2 A1 A1 B2 1 C 1 S 0.000000 0.038023 0.297745 0.000000 2 C 1 S 0.000000 0.102505 0.793951 0.000000 3 C 1 S 0.000000 0.498252 1.533724 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 -1.202333 6 C 1 Z 0.000000 -0.268955 -0.714884 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -1.023064 9 C 1 Z 0.000000 -0.428922 -0.420188 0.000000 10 C 1 XX 0.000000 -0.106553 -0.719815 0.000000 11 C 1 YY 0.000000 -0.750514 1.045078 0.000000 12 C 1 ZZ 0.000000 0.857067 -0.325263 0.000000 13 C 1 XY 0.990879 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 1.335074 16 H 2 S 0.000000 -0.039969 -0.956658 -1.109214 17 H 2 S 0.000000 -0.264963 -0.495070 -0.629479 18 H 2 X 0.749184 0.000000 0.000000 0.000000 19 H 2 Y 0.000000 -0.678674 -0.847324 -1.018480 20 H 2 Z 0.000000 0.525053 -0.804709 -0.581293 21 H 3 S 0.000000 -0.039969 -0.956658 1.109214 22 H 3 S 0.000000 -0.264963 -0.495070 0.629479 23 H 3 X -0.749184 0.000000 0.000000 0.000000 24 H 3 Y 0.000000 0.678674 0.847324 -1.018480 25 H 3 Z 0.000000 0.525053 -0.804709 0.581293 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 58.33% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.5362985573 TWO ELECTRON ENERGY = 18.5950023845 NUCLEAR REPULSION ENERGY = 6.0053455637 ------------------ TOTAL ENERGY = -38.9359506091 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.5950023845 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.4701839420 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.0053455637 ------------------ TOTAL POTENTIAL ENERGY = -77.8698359938 TOTAL KINETIC ENERGY = 38.9338853848 VIRIAL RATIO (V/T) = 2.0000530444 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 1.981129 1.978382 1.903788 0.094305 1 2.000631 1.099911 0.975985 1.919991 0.093587 2 -0.000316 0.440609 0.501199 -0.008101 0.000359 3 -0.000316 0.440609 0.501199 -0.008101 0.000359 6 7 0.022329 0.020066 1 0.010924 0.010366 2 0.005703 0.004850 3 0.005703 0.004850 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 2.00318 1.89807 2 C 1 S 0.77188 0.58159 3 C 1 S 0.77163 0.44767 4 C 1 X 0.06067 0.05734 5 C 1 Y 0.70321 0.62491 6 C 1 Z 0.86438 0.81731 7 C 1 X 0.02914 0.03053 8 C 1 Y 0.26123 0.42397 9 C 1 Z 0.61335 0.68236 10 C 1 XX 0.00208 0.16198 11 C 1 YY 0.00495 0.19866 12 C 1 ZZ 0.00000 0.15950 13 C 1 XY 0.00377 0.00000 14 C 1 XZ 0.02191 0.00415 15 C 1 YZ 0.00000 0.04373 16 H 2 S 0.75066 0.60562 17 H 2 S 0.16683 0.25782 18 H 2 X 0.00036 0.00114 19 H 2 Y 0.01569 0.03621 20 H 2 Z 0.01077 0.03332 21 H 3 S 0.75066 0.60562 22 H 3 S 0.16683 0.25782 23 H 3 X 0.00036 0.00114 24 H 3 Y 0.01569 0.03621 25 H 3 Z 0.01077 0.03332 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.4450221 2 0.3331858 0.6377578 3 0.3331858 -0.0266403 0.6377578 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.111394 -0.111394 6.131781 -0.131781 2 HYDROGEN 0.944303 0.055697 0.934109 0.065891 3 HYDROGEN 0.944303 0.055697 0.934109 0.065891 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CARBON 3.55 2.53 0.03 0.00 0.00 0.00 0.00 6.11 2 HYDROGEN 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.94 3 HYDROGEN 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.94 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.161975 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.611868 1.611868 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 57.69% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9359506091 1.000000 0.00 BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 55.56% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 109172 WORDS. USING 987140 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1452 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 58.62% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0411344 2 HYDROGEN 1.0 0.0000000 -0.0003741 0.0205672 3 HYDROGEN 1.0 0.0000000 0.0003741 0.0205672 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 0 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0419571550 HYDROGEN 1.0 0.0000000000 -0.0004637049 0.0209785775 HYDROGEN 1.0 0.0000000000 0.0004637049 0.0209785775 DIFFERENCE GRADIENT: (RMS * DE: 0.001920) CARBON 6.0 0.0000000000 0.0000000000 -0.0005867894 HYDROGEN 1.0 0.0000000000 0.0040413811 0.0002933947 HYDROGEN 1.0 0.0000000000 -0.0040413811 0.0002933947 PARALLEL GRADIENT: (RMS: 0.027612) CARBON 6.0 0.0000000000 0.0000000000 0.0671061845 HYDROGEN 1.0 0.0000000000 0.0073076253 -0.0335530922 HYDROGEN 1.0 0.0000000000 -0.0073076253 -0.0335530922 NSERCH= 0 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.956500 ENERGY OF SECOND STATE = -38.935951 ENERGY DIFFERENCE = 0.020550 0.000010 MAX EFFECTIVE GRADIENT = 0.041957 0.000500 RMS EFFECTIVE GRADIENT = 0.017130 0.000300 MAX CHANGE OF X = 0.041957 0.002000 RMS CHANGE OF X = 0.017130 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0222027719 HYDROGEN 1.0 0.0000000000 0.9357546179 -0.6071013859 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1310047 1.1276792 2 STRETCH 1 3 2.1310047 1.1276792 3 BEND 2 1 3 1.9575187 112.1575626 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 56.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 59.37% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.954293941 -0.954293941 0.009169 10 3 6.935E-05 1 0.0000 2 -38.954392984 -0.000099043 0.001485 10 3 2.557E-05 1 0.0000 3 -38.954400742 -0.000007758 0.000467 11 4 9.847E-06 1 0.0000 4 -38.954401781 -0.000001038 0.000163 10 3 2.699E-06 1 0.0000 5 -38.954401952 -0.000000171 0.000058 10 3 3.883E-07 1 0.0000 6 -38.954401979 -0.000000027 0.000035 12 5 1.493E-07 1 0.0000 7 -38.954401986 -0.000000008 0.000015 4 1 1.414E-08 1 0.0000 8 -38.954401987 -0.000000001 0.000008 4 1 1.720E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9544019873 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 57.45% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9544019873 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 56.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 58.00% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0405600 2 HYDROGEN 1.0 0.0000000 0.0003138 -0.0202800 3 HYDROGEN 1.0 0.0000000 -0.0003138 -0.0202800 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.937938995 -0.937938995 0.008897 10 3 1.307E-04 1 0.0000 2 -38.938052243 -0.000113249 0.001702 10 3 4.254E-05 1 0.0000 3 -38.938062842 -0.000010599 0.000412 11 4 2.090E-05 1 0.0000 4 -38.938064470 -0.000001628 0.000217 24 3 1.068E-05 1 0.0000 5 -38.938064946 -0.000000476 0.000094 9 3 5.437E-07 1 0.0000 6 -38.938064991 -0.000000045 0.000043 16 4 1.106E-07 1 0.0000 7 -38.938064999 -0.000000008 0.000020 16 4 1.664E-08 1 0.0000 8 -38.938065000 -0.000000001 0.000010 6 1 5.477E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9380650003 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 57.97% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9380650003 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 57.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 58.33% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0259486 2 HYDROGEN 1.0 0.0000000 -0.0071988 0.0129743 3 HYDROGEN 1.0 0.0000000 0.0071988 0.0129743 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 1 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0319644862 HYDROGEN 1.0 0.0000000000 -0.0078783488 0.0159822431 HYDROGEN 1.0 0.0000000000 0.0078783488 0.0159822431 DIFFERENCE GRADIENT: (RMS * DE: 0.001995) CARBON 6.0 0.0000000000 0.0000000000 0.0006320091 HYDROGEN 1.0 0.0000000000 -0.0041963415 -0.0003160045 HYDROGEN 1.0 0.0000000000 0.0041963415 -0.0003160045 PARALLEL GRADIENT: (RMS: 0.027382) CARBON 6.0 0.0000000000 0.0000000000 0.0665085823 HYDROGEN 1.0 0.0000000000 0.0075126202 -0.0332542911 HYDROGEN 1.0 0.0000000000 -0.0075126202 -0.0332542911 NSERCH= 1 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.954402 ENERGY OF SECOND STATE = -38.938065 ENERGY DIFFERENCE = 0.016337 0.000010 MAX EFFECTIVE GRADIENT = 0.031964 0.000500 RMS EFFECTIVE GRADIENT = 0.013568 0.000300 MAX CHANGE OF X = 0.100000 0.002000 RMS CHANGE OF X = 0.041911 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0751204968 HYDROGEN 1.0 0.0000000000 0.9251146146 -0.6335602484 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2022123 1.1653607 2 STRETCH 1 3 2.2022123 1.1653607 3 BEND 2 1 3 1.8342087 105.0924176 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 58.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 59.46% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.945687601 -0.945687601 0.020006 10 3 3.463E-04 1 0.0000 2 -38.946164683 -0.000477083 0.003408 10 3 1.312E-04 1 0.0000 3 -38.946205226 -0.000040543 0.001024 11 4 5.328E-05 1 0.0000 4 -38.946210909 -0.000005683 0.000344 10 3 1.470E-05 1 0.0000 5 -38.946211909 -0.000000999 0.000140 9 3 1.655E-06 1 0.0000 6 -38.946212054 -0.000000145 0.000086 12 5 6.620E-07 1 0.0000 7 -38.946212096 -0.000000043 0.000043 4 1 6.405E-08 1 0.0000 8 -38.946212102 -0.000000006 0.000021 4 1 8.245E-09 1 0.0000 9 -38.946212103 -0.000000001 0.000006 12 5 9.146E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9462121028 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 55.32% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9462121028 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 55.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 55.67% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0706432 2 HYDROGEN 1.0 0.0000000 -0.0081132 -0.0353216 3 HYDROGEN 1.0 0.0000000 0.0081132 -0.0353216 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.939404047 -0.939404047 0.019707 10 3 6.957E-04 1 0.0000 2 -38.939955478 -0.000551431 0.003990 10 3 2.035E-04 1 0.0000 3 -38.940008436 -0.000052958 0.001104 11 4 1.237E-04 1 0.0000 4 -38.940018742 -0.000010306 0.000591 24 3 6.641E-05 1 0.0000 5 -38.940022131 -0.000003389 0.000296 9 3 4.792E-06 1 0.0000 6 -38.940022568 -0.000000438 0.000171 6 1 1.295E-06 1 0.0000 7 -38.940022660 -0.000000092 0.000074 16 4 2.389E-07 1 0.0000 8 -38.940022679 -0.000000019 0.000037 6 1 7.409E-08 1 0.0000 9 -38.940022685 -0.000000006 0.000015 22 4 1.669E-08 1 0.0000 10 -38.940022686 -0.000000001 0.000010 22 4 3.609E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9400226858 AFTER 10 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 56.20% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9400226858 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 57.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 57.26% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0062481 2 HYDROGEN 1.0 0.0000000 -0.0163796 -0.0031240 3 HYDROGEN 1.0 0.0000000 0.0163796 -0.0031240 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 2 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0090794408 HYDROGEN 1.0 0.0000000000 -0.0183472372 0.0045397204 HYDROGEN 1.0 0.0000000000 0.0183472372 0.0045397204 DIFFERENCE GRADIENT: (RMS * DE: 0.008012) CARBON 6.0 0.0000000000 0.0000000000 0.0028776050 HYDROGEN 1.0 0.0000000000 -0.0168123054 -0.0014388025 HYDROGEN 1.0 0.0000000000 0.0168123054 -0.0014388025 PARALLEL GRADIENT: (RMS: 0.026576) CARBON 6.0 0.0000000000 0.0000000000 0.0643951114 HYDROGEN 1.0 0.0000000000 0.0082664315 -0.0321975557 HYDROGEN 1.0 0.0000000000 -0.0082664315 -0.0321975557 NSERCH= 2 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.946212 ENERGY OF SECOND STATE = -38.940023 ENERGY DIFFERENCE = 0.006189 0.000010 MAX EFFECTIVE GRADIENT = 0.018347 0.000500 RMS EFFECTIVE GRADIENT = 0.009410 0.000300 MAX CHANGE OF X = 0.085058 0.002000 RMS CHANGE OF X = 0.039329 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1201314756 HYDROGEN 1.0 0.0000000000 0.9043868607 -0.6560657378 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2521837 1.1918044 2 STRETCH 1 3 2.2521837 1.1918044 3 BEND 2 1 3 1.7230552 98.7237897 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 57.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 57.14% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.936169213 -0.936169213 0.014971 10 3 2.479E-04 1 0.0000 2 -38.936472274 -0.000303061 0.003017 9 3 8.365E-05 1 0.0000 3 -38.936498857 -0.000026583 0.000806 11 4 3.512E-05 1 0.0000 4 -38.936502678 -0.000003820 0.000340 9 3 9.136E-06 1 0.0000 5 -38.936503348 -0.000000670 0.000131 9 3 8.560E-07 1 0.0000 6 -38.936503439 -0.000000091 0.000069 4 1 3.533E-07 1 0.0000 7 -38.936503466 -0.000000027 0.000033 4 1 3.554E-08 1 0.0000 8 -38.936503469 -0.000000004 0.000014 4 1 4.930E-09 1 0.0000 9 -38.936503470 -0.000000001 0.000004 12 5 7.975E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9365034699 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 55.56% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9365034699 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 55.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 56.08% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0919596 2 HYDROGEN 1.0 0.0000000 -0.0088779 -0.0459798 3 HYDROGEN 1.0 0.0000000 0.0088779 -0.0459798 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.938670125 -0.938670125 0.014949 10 3 4.972E-04 1 0.0000 2 -38.939027944 -0.000357819 0.003416 9 3 1.225E-04 1 0.0000 3 -38.939061947 -0.000034004 0.001043 12 4 8.912E-05 1 0.0000 4 -38.939069852 -0.000007905 0.000628 9 3 5.051E-05 1 0.0000 5 -38.939072692 -0.000002840 0.000326 9 3 4.891E-06 1 0.0000 6 -38.939073162 -0.000000470 0.000193 6 1 1.688E-06 1 0.0000 7 -38.939073280 -0.000000118 0.000084 15 4 3.100E-07 1 0.0000 8 -38.939073305 -0.000000024 0.000049 6 1 7.634E-08 1 0.0000 9 -38.939073312 -0.000000007 0.000018 13 4 2.028E-08 1 0.0000 10 -38.939073314 -0.000000002 0.000011 13 4 5.718E-09 1 0.0000 11 -38.939073314 0.000000000 0.000005 19 3 8.607E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9390733140 AFTER 11 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 56.57% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9390733140 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 56.82% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 56.98% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0298659 2 HYDROGEN 1.0 0.0000000 -0.0181165 -0.0149329 3 HYDROGEN 1.0 0.0000000 0.0181165 -0.0149329 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 3 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0091342809 HYDROGEN 1.0 0.0000000000 -0.0212010114 -0.0045671404 HYDROGEN 1.0 0.0000000000 0.0212010114 -0.0045671404 DIFFERENCE GRADIENT: (RMS * DE: 0.010481) CARBON 6.0 0.0000000000 0.0000000000 0.0043471427 HYDROGEN 1.0 0.0000000000 -0.0219132640 -0.0021735713 HYDROGEN 1.0 0.0000000000 0.0219132640 -0.0021735713 PARALLEL GRADIENT: (RMS: 0.025721) CARBON 6.0 0.0000000000 0.0000000000 0.0620937563 HYDROGEN 1.0 0.0000000000 0.0092385969 -0.0310468782 HYDROGEN 1.0 0.0000000000 -0.0092385969 -0.0310468782 NSERCH= 3 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.936503 ENERGY OF SECOND STATE = -38.939073 ENERGY DIFFERENCE = 0.002570 0.000010 MAX EFFECTIVE GRADIENT = 0.021201 0.000500 RMS EFFECTIVE GRADIENT = 0.010667 0.000300 MAX CHANGE OF X = 0.034049 0.002000 RMS CHANGE OF X = 0.019075 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1334921535 HYDROGEN 1.0 0.0000000000 0.8863691080 -0.6627460768 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2515873 1.1914888 2 STRETCH 1 3 2.2515873 1.1914888 3 BEND 2 1 3 1.6778264 96.1323733 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 56.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 56.91% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.933386927 -0.933386927 0.003823 9 3 4.516E-05 1 0.0000 2 -38.933416632 -0.000029705 0.000981 9 3 9.081E-06 1 0.0000 3 -38.933419124 -0.000002493 0.000220 11 4 4.276E-06 1 0.0000 4 -38.933419494 -0.000000370 0.000102 9 3 1.183E-06 1 0.0000 5 -38.933419573 -0.000000078 0.000048 9 3 1.241E-07 1 0.0000 6 -38.933419585 -0.000000012 0.000028 4 1 4.899E-08 1 0.0000 7 -38.933419588 -0.000000003 0.000011 4 1 5.045E-09 1 0.0000 8 -38.933419588 0.000000000 0.000004 4 1 4.298E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9334195884 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 55.84% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9334195884 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 56.06% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 56.50% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0955934 2 HYDROGEN 1.0 0.0000000 -0.0048527 -0.0477967 3 HYDROGEN 1.0 0.0000000 0.0048527 -0.0477967 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.938934848 -0.938934848 0.004329 12 4 8.398E-05 1 0.0000 2 -38.938975705 -0.000040857 0.001126 9 3 1.074E-05 1 0.0000 3 -38.938978997 -0.000003292 0.000343 12 4 8.871E-06 1 0.0000 4 -38.938979771 -0.000000773 0.000253 12 2 4.863E-06 1 0.0000 5 -38.938980060 -0.000000290 0.000109 9 3 7.892E-07 1 0.0000 6 -38.938980126 -0.000000066 0.000061 14 4 3.182E-07 1 0.0000 7 -38.938980146 -0.000000020 0.000033 14 4 5.280E-08 1 0.0000 8 -38.938980150 -0.000000004 0.000012 24 3 9.415E-09 1 0.0000 9 -38.938980151 -0.000000001 0.000007 6 1 2.043E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9389801505 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 56.76% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9389801505 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 57.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 57.33% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0341288 2 HYDROGEN 1.0 0.0000000 -0.0147312 -0.0170644 3 HYDROGEN 1.0 0.0000000 0.0147312 -0.0170644 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 4 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0144412622 HYDROGEN 1.0 0.0000000000 -0.0178953372 -0.0072206311 HYDROGEN 1.0 0.0000000000 0.0178953372 -0.0072206311 DIFFERENCE GRADIENT: (RMS * DE: 0.009370) CARBON 6.0 0.0000000000 0.0000000000 0.0041879368 HYDROGEN 1.0 0.0000000000 -0.0195432329 -0.0020939684 HYDROGEN 1.0 0.0000000000 0.0195432329 -0.0020939684 PARALLEL GRADIENT: (RMS: 0.025521) CARBON 6.0 0.0000000000 0.0000000000 0.0614645614 HYDROGEN 1.0 0.0000000000 0.0098784718 -0.0307322807 HYDROGEN 1.0 0.0000000000 -0.0098784718 -0.0307322807 NSERCH= 4 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.933420 ENERGY OF SECOND STATE = -38.938980 ENERGY DIFFERENCE = 0.005561 0.000010 MAX EFFECTIVE GRADIENT = 0.017895 0.000500 RMS EFFECTIVE GRADIENT = 0.010292 0.000300 MAX CHANGE OF X = 0.090057 0.002000 RMS CHANGE OF X = 0.042633 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1385645788 HYDROGEN 1.0 0.0000000000 0.8387130137 -0.6652822894 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1953454 1.1617269 2 STRETCH 1 3 2.1953454 1.1617269 3 BEND 2 1 3 1.6132434 92.4320368 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 57.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 57.27% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.931289370 -0.931289370 0.010975 13 2 3.261E-04 1 0.0000 2 -38.931500748 -0.000211378 0.001753 8 2 3.613E-05 1 0.0000 3 -38.931509595 -0.000008847 0.000364 12 5 1.259E-05 1 0.0000 4 -38.931510735 -0.000001139 0.000176 8 2 3.843E-06 1 0.0000 5 -38.931510997 -0.000000262 0.000108 8 2 9.433E-07 1 0.0000 6 -38.931511058 -0.000000062 0.000061 4 1 1.491E-07 1 0.0000 7 -38.931511069 -0.000000011 0.000033 4 1 1.490E-08 1 0.0000 8 -38.931511071 -0.000000002 0.000012 4 1 5.416E-10 1 0.0000 9 -38.931511071 0.000000000 0.000001 4 1 9.446E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9315110709 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 56.10% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9315110709 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 56.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 56.40% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0862580 2 HYDROGEN 1.0 0.0000000 0.0118160 -0.0431290 3 HYDROGEN 1.0 0.0000000 -0.0118160 -0.0431290 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.939560722 -0.939560722 0.015150 12 2 4.798E-04 1 0.0000 2 -38.939844547 -0.000283824 0.003132 12 2 5.821E-05 1 0.0000 3 -38.939861349 -0.000016802 0.000572 13 2 1.186E-05 1 0.0000 4 -38.939863054 -0.000001705 0.000365 12 2 1.845E-05 1 0.0000 5 -38.939864031 -0.000000977 0.000189 6 1 2.068E-06 1 0.0000 6 -38.939864199 -0.000000169 0.000125 6 1 9.463E-07 1 0.0000 7 -38.939864255 -0.000000056 0.000051 14 4 1.047E-07 1 0.0000 8 -38.939864265 -0.000000010 0.000021 13 4 4.315E-08 1 0.0000 9 -38.939864269 -0.000000004 0.000009 13 2 8.748E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9398642687 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 56.46% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9398642687 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 56.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 56.57% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0246448 2 HYDROGEN 1.0 0.0000000 0.0005172 -0.0123224 3 HYDROGEN 1.0 0.0000000 -0.0005172 -0.0123224 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 5 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0163765981 HYDROGEN 1.0 0.0000000000 -0.0009990534 -0.0081882991 HYDROGEN 1.0 0.0000000000 0.0009990534 -0.0081882991 DIFFERENCE GRADIENT: (RMS * DE: 0.001846) CARBON 6.0 0.0000000000 0.0000000000 0.0009365966 HYDROGEN 1.0 0.0000000000 -0.0038304901 -0.0004682983 HYDROGEN 1.0 0.0000000000 0.0038304901 -0.0004682983 PARALLEL GRADIENT: (RMS: 0.025711) CARBON 6.0 0.0000000000 0.0000000000 0.0616131366 HYDROGEN 1.0 0.0000000000 0.0112988134 -0.0308065683 HYDROGEN 1.0 0.0000000000 -0.0112988134 -0.0308065683 NSERCH= 5 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.931511 ENERGY OF SECOND STATE = -38.939864 ENERGY DIFFERENCE = 0.008353 0.000010 MAX EFFECTIVE GRADIENT = 0.016377 0.000500 RMS EFFECTIVE GRADIENT = 0.006702 0.000300 MAX CHANGE OF X = 0.041255 0.002000 RMS CHANGE OF X = 0.016866 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1167333878 HYDROGEN 1.0 0.0000000000 0.8377070412 -0.6543666939 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1515909 1.1385730 2 STRETCH 1 3 2.1515909 1.1385730 3 BEND 2 1 3 1.6535520 94.7415497 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 56.36% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 56.68% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.936165036 -0.936165036 0.009954 9 3 8.492E-05 1 0.0000 2 -38.936298439 -0.000133403 0.001706 9 3 2.142E-05 1 0.0000 3 -38.936306823 -0.000008384 0.000472 12 5 7.908E-06 1 0.0000 4 -38.936307971 -0.000001148 0.000134 9 3 1.783E-06 1 0.0000 5 -38.936308114 -0.000000143 0.000068 4 1 1.437E-07 1 0.0000 6 -38.936308128 -0.000000014 0.000052 4 1 3.409E-08 1 0.0000 7 -38.936308131 -0.000000003 0.000011 4 1 4.735E-09 1 0.0000 8 -38.936308132 -0.000000001 0.000004 4 1 9.267E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9363081319 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 56.16% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9363081319 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 56.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 56.42% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0703160 2 HYDROGEN 1.0 0.0000000 0.0177885 -0.0351580 3 HYDROGEN 1.0 0.0000000 -0.0177885 -0.0351580 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.940688779 -0.940688779 0.009794 9 3 1.457E-04 1 0.0000 2 -38.940836375 -0.000147597 0.001902 9 3 4.286E-05 1 0.0000 3 -38.940848267 -0.000011892 0.000493 23 4 2.509E-05 1 0.0000 4 -38.940850604 -0.000002337 0.000287 12 4 2.241E-05 1 0.0000 5 -38.940851588 -0.000000984 0.000167 6 1 1.375E-06 1 0.0000 6 -38.940851708 -0.000000119 0.000110 6 1 3.521E-07 1 0.0000 7 -38.940851735 -0.000000028 0.000041 14 4 7.880E-08 1 0.0000 8 -38.940851742 -0.000000007 0.000020 14 4 3.330E-08 1 0.0000 9 -38.940851744 -0.000000002 0.000010 13 4 7.541E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9408517442 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 56.33% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9408517442 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 56.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 56.74% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0074393 2 HYDROGEN 1.0 0.0000000 0.0065993 -0.0037196 3 HYDROGEN 1.0 0.0000000 -0.0065993 -0.0037196 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 6 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0073696143 HYDROGEN 1.0 0.0000000000 0.0065869441 -0.0036848072 HYDROGEN 1.0 0.0000000000 -0.0065869441 -0.0036848072 DIFFERENCE GRADIENT: (RMS * DE: 0.002436) CARBON 6.0 0.0000000000 0.0000000000 -0.0012010124 HYDROGEN 1.0 0.0000000000 0.0050617725 0.0006005062 HYDROGEN 1.0 0.0000000000 -0.0050617725 0.0006005062 PARALLEL GRADIENT: (RMS: 0.026206) CARBON 6.0 0.0000000000 0.0000000000 0.0628767461 HYDROGEN 1.0 0.0000000000 0.0111891267 -0.0314383730 HYDROGEN 1.0 0.0000000000 -0.0111891267 -0.0314383730 NSERCH= 6 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.936308 ENERGY OF SECOND STATE = -38.940852 ENERGY DIFFERENCE = 0.004544 0.000010 MAX EFFECTIVE GRADIENT = 0.007370 0.000500 RMS EFFECTIVE GRADIENT = 0.004324 0.000300 MAX CHANGE OF X = 0.099675 0.002000 RMS CHANGE OF X = 0.049651 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0639874943 HYDROGEN 1.0 0.0000000000 0.8696437440 -0.6279937472 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1001635 1.1113588 2 STRETCH 1 3 2.1001635 1.1113588 3 BEND 2 1 3 1.7973576 102.9810068 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 56.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 56.83% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.946438166 -0.946438166 0.021259 9 3 4.705E-04 1 0.0000 2 -38.946942407 -0.000504241 0.004348 9 3 1.525E-04 1 0.0000 3 -38.946985048 -0.000042641 0.001001 11 4 6.214E-05 1 0.0000 4 -38.946990497 -0.000005449 0.000434 9 3 1.669E-05 1 0.0000 5 -38.946991444 -0.000000947 0.000221 4 1 1.949E-06 1 0.0000 6 -38.946991586 -0.000000142 0.000135 4 1 8.563E-07 1 0.0000 7 -38.946991631 -0.000000044 0.000040 24 3 1.067E-07 1 0.0000 8 -38.946991638 -0.000000007 0.000016 9 3 1.033E-08 1 0.0000 9 -38.946991639 -0.000000001 0.000006 12 5 1.214E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9469916386 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 56.01% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9469916386 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 56.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 56.23% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0429213 2 HYDROGEN 1.0 0.0000000 0.0193500 -0.0214607 3 HYDROGEN 1.0 0.0000000 -0.0193500 -0.0214607 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.939993768 -0.939993768 0.020742 9 3 9.557E-04 1 0.0000 2 -38.940592074 -0.000598306 0.004859 9 3 2.286E-04 1 0.0000 3 -38.940646537 -0.000054462 0.001136 12 4 1.791E-04 1 0.0000 4 -38.940658180 -0.000011643 0.000800 9 3 8.522E-05 1 0.0000 5 -38.940661788 -0.000003608 0.000415 9 3 8.042E-06 1 0.0000 6 -38.940662353 -0.000000565 0.000200 14 4 2.028E-06 1 0.0000 7 -38.940662483 -0.000000130 0.000086 14 4 4.977E-07 1 0.0000 8 -38.940662512 -0.000000030 0.000036 9 3 1.382E-07 1 0.0000 9 -38.940662521 -0.000000008 0.000019 22 4 2.279E-08 1 0.0000 10 -38.940662522 -0.000000002 0.000008 22 4 3.604E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9406625224 AFTER 10 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 56.25% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9406625224 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 56.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 56.60% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0225095 2 HYDROGEN 1.0 0.0000000 0.0094149 0.0112548 3 HYDROGEN 1.0 0.0000000 -0.0094149 0.0112548 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 7 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0149441540 HYDROGEN 1.0 0.0000000000 0.0105636066 0.0074720770 HYDROGEN 1.0 0.0000000000 -0.0105636066 0.0074720770 DIFFERENCE GRADIENT: (RMS * DE: 0.005959) CARBON 6.0 0.0000000000 0.0000000000 -0.0025205711 HYDROGEN 1.0 0.0000000000 0.0124500206 0.0012602856 HYDROGEN 1.0 0.0000000000 -0.0124500206 0.0012602856 PARALLEL GRADIENT: (RMS: 0.027120) CARBON 6.0 0.0000000000 0.0000000000 0.0654308460 HYDROGEN 1.0 0.0000000000 0.0099351101 -0.0327154230 HYDROGEN 1.0 0.0000000000 -0.0099351101 -0.0327154230 NSERCH= 7 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.946992 ENERGY OF SECOND STATE = -38.940663 ENERGY DIFFERENCE = 0.006329 0.000010 MAX EFFECTIVE GRADIENT = 0.014944 0.000500 RMS EFFECTIVE GRADIENT = 0.007875 0.000300 MAX CHANGE OF X = 0.025897 0.002000 RMS CHANGE OF X = 0.011909 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0776914966 HYDROGEN 1.0 0.0000000000 0.8757982395 -0.6348457483 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1335767 1.1290402 2 STRETCH 1 3 2.1335767 1.1290402 3 BEND 2 1 3 1.7756518 101.7373568 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 56.60% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 56.84% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.945356413 -0.945356413 0.006419 10 3 4.524E-05 1 0.0000 2 -38.945427367 -0.000070953 0.001038 9 3 1.000E-05 1 0.0000 3 -38.945431337 -0.000003971 0.000333 12 5 3.302E-06 1 0.0000 4 -38.945431864 -0.000000526 0.000084 11 4 7.802E-07 1 0.0000 5 -38.945431928 -0.000000064 0.000029 9 3 7.742E-08 1 0.0000 6 -38.945431935 -0.000000007 0.000023 4 1 2.089E-08 1 0.0000 7 -38.945431936 -0.000000002 0.000010 4 1 2.871E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9454319363 AFTER 7 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 56.33% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9454319363 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 56.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 56.41% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0559186 2 HYDROGEN 1.0 0.0000000 0.0120549 -0.0279593 3 HYDROGEN 1.0 0.0000000 -0.0120549 -0.0279593 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941316207 -0.941316207 0.006375 10 3 6.626E-05 1 0.0000 2 -38.941393129 -0.000076922 0.001142 9 3 2.159E-05 1 0.0000 3 -38.941399175 -0.000006046 0.000304 12 4 9.751E-06 1 0.0000 4 -38.941400121 -0.000000946 0.000170 12 4 9.318E-06 1 0.0000 5 -38.941400507 -0.000000386 0.000122 6 1 3.531E-07 1 0.0000 6 -38.941400540 -0.000000033 0.000061 6 1 7.085E-08 1 0.0000 7 -38.941400546 -0.000000007 0.000018 14 4 1.196E-08 1 0.0000 8 -38.941400548 -0.000000001 0.000009 14 4 5.514E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9414005476 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 56.34% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9414005476 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 56.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 56.42% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0087696 2 HYDROGEN 1.0 0.0000000 0.0022190 0.0043848 3 HYDROGEN 1.0 0.0000000 -0.0022190 0.0043848 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 8 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0085221549 HYDROGEN 1.0 0.0000000000 0.0022565775 0.0042610775 HYDROGEN 1.0 0.0000000000 -0.0022565775 0.0042610775 DIFFERENCE GRADIENT: (RMS * DE: 0.001649) CARBON 6.0 0.0000000000 0.0000000000 -0.0006986611 HYDROGEN 1.0 0.0000000000 0.0034461571 0.0003493305 HYDROGEN 1.0 0.0000000000 -0.0034461571 0.0003493305 PARALLEL GRADIENT: (RMS: 0.026813) CARBON 6.0 0.0000000000 0.0000000000 0.0646881630 HYDROGEN 1.0 0.0000000000 0.0098359784 -0.0323440815 HYDROGEN 1.0 0.0000000000 -0.0098359784 -0.0323440815 NSERCH= 8 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.945432 ENERGY OF SECOND STATE = -38.941401 ENERGY DIFFERENCE = 0.004031 0.000010 MAX EFFECTIVE GRADIENT = 0.008522 0.000500 RMS EFFECTIVE GRADIENT = 0.003638 0.000300 MAX CHANGE OF X = 0.083333 0.002000 RMS CHANGE OF X = 0.036040 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1217894783 HYDROGEN 1.0 0.0000000000 0.8624458032 -0.6568947391 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1957948 1.1619647 2 STRETCH 1 3 2.1957948 1.1619647 3 BEND 2 1 3 1.6727858 95.8435645 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 56.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 56.49% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.935906300 -0.935906300 0.016567 10 3 2.747E-04 1 0.0000 2 -38.936291737 -0.000385437 0.003310 9 3 8.514E-05 1 0.0000 3 -38.936321763 -0.000030026 0.000865 11 4 3.473E-05 1 0.0000 4 -38.936325875 -0.000004112 0.000329 9 3 9.798E-06 1 0.0000 5 -38.936326569 -0.000000694 0.000161 4 1 8.545E-07 1 0.0000 6 -38.936326656 -0.000000087 0.000103 4 1 3.534E-07 1 0.0000 7 -38.936326683 -0.000000027 0.000032 24 3 4.075E-08 1 0.0000 8 -38.936326687 -0.000000004 0.000012 24 3 6.413E-09 1 0.0000 9 -38.936326688 -0.000000001 0.000005 12 5 1.138E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9363266877 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 55.86% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9363266877 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 55.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 55.94% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0821959 2 HYDROGEN 1.0 0.0000000 0.0062626 -0.0410980 3 HYDROGEN 1.0 0.0000000 -0.0062626 -0.0410980 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.940269129 -0.940269129 0.016558 10 3 5.255E-04 1 0.0000 2 -38.940702290 -0.000433160 0.003697 9 3 1.411E-04 1 0.0000 3 -38.940741745 -0.000039456 0.001072 12 4 9.307E-05 1 0.0000 4 -38.940750101 -0.000008356 0.000638 9 3 6.801E-05 1 0.0000 5 -38.940753417 -0.000003316 0.000326 9 3 5.158E-06 1 0.0000 6 -38.940753897 -0.000000479 0.000211 6 1 1.893E-06 1 0.0000 7 -38.940754025 -0.000000129 0.000087 14 4 3.737E-07 1 0.0000 8 -38.940754054 -0.000000029 0.000046 6 1 1.074E-07 1 0.0000 9 -38.940754063 -0.000000009 0.000022 13 4 2.759E-08 1 0.0000 10 -38.940754065 -0.000000002 0.000012 13 4 7.982E-09 1 0.0000 11 -38.940754066 -0.000000001 0.000005 19 3 1.108E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9407540660 AFTER 11 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 56.03% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9407540660 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 55.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 56.20% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0198075 2 HYDROGEN 1.0 0.0000000 -0.0042350 -0.0099038 3 HYDROGEN 1.0 0.0000000 0.0042350 -0.0099038 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 9 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0099226030 HYDROGEN 1.0 0.0000000000 -0.0058982918 -0.0049613015 HYDROGEN 1.0 0.0000000000 0.0058982918 -0.0049613015 DIFFERENCE GRADIENT: (RMS * DE: 0.003502) CARBON 6.0 0.0000000000 0.0000000000 0.0016360925 HYDROGEN 1.0 0.0000000000 -0.0072925990 -0.0008180463 HYDROGEN 1.0 0.0000000000 0.0072925990 -0.0008180463 PARALLEL GRADIENT: (RMS: 0.025946) CARBON 6.0 0.0000000000 0.0000000000 0.0623883919 HYDROGEN 1.0 0.0000000000 0.0104976135 -0.0311941959 HYDROGEN 1.0 0.0000000000 -0.0104976135 -0.0311941959 NSERCH= 9 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.936327 ENERGY OF SECOND STATE = -38.940754 ENERGY DIFFERENCE = 0.004427 0.000010 MAX EFFECTIVE GRADIENT = 0.009923 0.000500 RMS EFFECTIVE GRADIENT = 0.004913 0.000300 MAX CHANGE OF X = 0.038000 0.002000 RMS CHANGE OF X = 0.015828 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.1016808253 HYDROGEN 1.0 0.0000000000 0.8659720301 -0.6468404126 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1630484 1.1446360 2 STRETCH 1 3 2.1630484 1.1446360 3 BEND 2 1 3 1.7160360 98.3216216 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 56.20% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 56.38% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.940664326 -0.940664326 0.008424 9 3 6.016E-05 1 0.0000 2 -38.940753887 -0.000089561 0.001561 9 3 1.770E-05 1 0.0000 3 -38.940760239 -0.000006352 0.000407 11 4 6.961E-06 1 0.0000 4 -38.940761100 -0.000000861 0.000139 9 3 1.580E-06 1 0.0000 5 -38.940761218 -0.000000118 0.000063 4 1 1.396E-07 1 0.0000 6 -38.940761231 -0.000000013 0.000043 4 1 4.791E-08 1 0.0000 7 -38.940761235 -0.000000004 0.000011 24 3 6.984E-09 1 0.0000 8 -38.940761235 -0.000000001 0.000004 9 3 1.155E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9407612353 AFTER 8 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 56.08% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9407612353 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 55.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 56.15% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0695732 2 HYDROGEN 1.0 0.0000000 0.0097050 -0.0347866 3 HYDROGEN 1.0 0.0000000 -0.0097050 -0.0347866 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941351125 -0.941351125 0.008270 9 3 1.129E-04 1 0.0000 2 -38.941451078 -0.000099953 0.001746 9 3 3.275E-05 1 0.0000 3 -38.941459732 -0.000008654 0.000453 12 4 2.146E-05 1 0.0000 4 -38.941461542 -0.000001810 0.000289 9 3 1.479E-05 1 0.0000 5 -38.941462223 -0.000000680 0.000151 9 3 1.039E-06 1 0.0000 6 -38.941462312 -0.000000090 0.000084 6 1 2.641E-07 1 0.0000 7 -38.941462333 -0.000000020 0.000036 14 4 6.224E-08 1 0.0000 8 -38.941462337 -0.000000005 0.000015 19 3 2.180E-08 1 0.0000 9 -38.941462339 -0.000000002 0.000008 13 4 4.890E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9414623390 AFTER 9 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 56.08% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9414623390 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 55.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 56.03% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0060792 2 HYDROGEN 1.0 0.0000000 -0.0005665 -0.0030396 3 HYDROGEN 1.0 0.0000000 0.0005665 -0.0030396 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 10 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0016585085 HYDROGEN 1.0 0.0000000000 -0.0012815913 -0.0008292543 HYDROGEN 1.0 0.0000000000 0.0012815913 -0.0008292543 DIFFERENCE GRADIENT: (RMS * DE: 0.000718) CARBON 6.0 0.0000000000 0.0000000000 0.0003230319 HYDROGEN 1.0 0.0000000000 -0.0014976330 -0.0001615160 HYDROGEN 1.0 0.0000000000 0.0014976330 -0.0001615160 PARALLEL GRADIENT: (RMS: 0.026370) CARBON 6.0 0.0000000000 0.0000000000 0.0634940126 HYDROGEN 1.0 0.0000000000 0.0102715043 -0.0317470063 HYDROGEN 1.0 0.0000000000 -0.0102715043 -0.0317470063 NSERCH= 10 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.940761 ENERGY OF SECOND STATE = -38.941462 ENERGY DIFFERENCE = 0.000701 0.000010 MAX EFFECTIVE GRADIENT = 0.001659 0.000500 RMS EFFECTIVE GRADIENT = 0.000907 0.000300 MAX CHANGE OF X = 0.006048 0.002000 RMS CHANGE OF X = 0.002472 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0984802910 HYDROGEN 1.0 0.0000000000 0.8658298377 -0.6452401455 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1569228 1.1413945 2 STRETCH 1 3 2.1569228 1.1413945 3 BEND 2 1 3 1.7222373 98.6769291 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 56.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 56.20% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941373549 -0.941373549 0.001368 9 3 1.699E-06 1 0.0000 2 -38.941376246 -0.000002697 0.000245 9 3 4.676E-07 1 0.0000 3 -38.941376422 -0.000000176 0.000068 11 4 1.737E-07 1 0.0000 4 -38.941376446 -0.000000024 0.000020 9 3 4.079E-08 1 0.0000 5 -38.941376449 -0.000000003 0.000009 4 1 3.730E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9413764487 AFTER 5 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 55.89% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9413764487 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 55.98% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 56.14% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0672589 2 HYDROGEN 1.0 0.0000000 0.0106084 -0.0336295 3 HYDROGEN 1.0 0.0000000 -0.0106084 -0.0336295 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941502924 -0.941502924 0.001332 9 3 2.901E-06 1 0.0000 2 -38.941505883 -0.000002958 0.000272 9 3 9.280E-07 1 0.0000 3 -38.941506131 -0.000000249 0.000072 12 4 5.257E-07 1 0.0000 4 -38.941506179 -0.000000047 0.000041 9 3 4.230E-07 1 0.0000 5 -38.941506197 -0.000000019 0.000023 6 1 2.374E-08 1 0.0000 6 -38.941506199 -0.000000002 0.000015 6 1 6.005E-09 1 0.0000 7 -38.941506200 0.000000000 0.000005 14 4 1.279E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9415061999 AFTER 7 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 56.23% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9415061999 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 56.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 56.28% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0035736 2 HYDROGEN 1.0 0.0000000 0.0003599 -0.0017868 3 HYDROGEN 1.0 0.0000000 -0.0003599 -0.0017868 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 11 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 0.0002925265 HYDROGEN 1.0 0.0000000000 -0.0001681040 -0.0001462632 HYDROGEN 1.0 0.0000000000 0.0001681040 -0.0001462632 DIFFERENCE GRADIENT: (RMS * DE: 0.000100) CARBON 6.0 0.0000000000 0.0000000000 0.0000446289 HYDROGEN 1.0 0.0000000000 -0.0002079967 -0.0000223145 HYDROGEN 1.0 0.0000000000 0.0002079967 -0.0000223145 PARALLEL GRADIENT: (RMS: 0.026444) CARBON 6.0 0.0000000000 0.0000000000 0.0636853250 HYDROGEN 1.0 0.0000000000 0.0102485077 -0.0318426625 HYDROGEN 1.0 0.0000000000 -0.0102485077 -0.0318426625 NSERCH= 11 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.941376 ENERGY OF SECOND STATE = -38.941506 ENERGY DIFFERENCE = 0.000130 0.000010 MAX EFFECTIVE GRADIENT = 0.000293 0.000500 RMS EFFECTIVE GRADIENT = 0.000143 0.000300 MAX CHANGE OF X = 0.001621 0.002000 RMS CHANGE OF X = 0.000673 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0976224418 HYDROGEN 1.0 0.0000000000 0.8659670383 -0.6448112209 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1555360 1.1406606 2 STRETCH 1 3 2.1555360 1.1406606 3 BEND 2 1 3 1.7241055 98.7839709 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 56.18% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 56.34% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941544662 -0.941544662 0.000350 9 3 1.150E-07 1 0.0000 2 -38.941544827 -0.000000165 0.000065 9 3 3.465E-08 1 0.0000 3 -38.941544838 -0.000000012 0.000018 11 4 1.428E-08 1 0.0000 4 -38.941544840 -0.000000002 0.000006 9 3 3.721E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9415448400 AFTER 4 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 56.35% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9415448400 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 56.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 56.31% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0666866 2 HYDROGEN 1.0 0.0000000 0.0107853 -0.0333433 3 HYDROGEN 1.0 0.0000000 -0.0107853 -0.0333433 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941514181 -0.941514181 0.000344 9 3 2.040E-07 1 0.0000 2 -38.941514365 -0.000000184 0.000074 9 3 6.144E-08 1 0.0000 3 -38.941514381 -0.000000016 0.000020 12 4 3.851E-08 1 0.0000 4 -38.941514384 -0.000000003 0.000012 9 3 2.779E-08 1 0.0000 5 -38.941514385 -0.000000001 0.000006 9 3 1.913E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9415143851 AFTER 5 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 56.45% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9415143851 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 56.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 56.57% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0029669 2 HYDROGEN 1.0 0.0000000 0.0005390 -0.0014835 3 HYDROGEN 1.0 0.0000000 -0.0005390 -0.0014835 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 12 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0000710540 HYDROGEN 1.0 0.0000000000 0.0000505099 0.0000355270 HYDROGEN 1.0 0.0000000000 -0.0000505099 0.0000355270 DIFFERENCE GRADIENT: (RMS * DE: 0.000029) CARBON 6.0 0.0000000000 0.0000000000 -0.0000128366 HYDROGEN 1.0 0.0000000000 0.0000598713 0.0000064183 HYDROGEN 1.0 0.0000000000 -0.0000598713 0.0000064183 PARALLEL GRADIENT: (RMS: 0.026458) CARBON 6.0 0.0000000000 0.0000000000 0.0637196883 HYDROGEN 1.0 0.0000000000 0.0102462446 -0.0318598441 HYDROGEN 1.0 0.0000000000 -0.0102462446 -0.0318598441 NSERCH= 12 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.941545 ENERGY OF SECOND STATE = -38.941514 ENERGY DIFFERENCE = 0.000030 0.000010 MAX EFFECTIVE GRADIENT = 0.000071 0.000500 RMS EFFECTIVE GRADIENT = 0.000038 0.000300 MAX CHANGE OF X = 0.000281 0.002000 RMS CHANGE OF X = 0.000115 0.001500 CONVERGENCE NOT ACHIEVED YET ============================ --------- STATE # 1 MULTIPLICITY OF STATE 1 IS: 3 --------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0977712462 HYDROGEN 1.0 0.0000000000 0.8659588433 -0.6448856231 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1557988 1.1407997 2 STRETCH 1 3 2.1557988 1.1407997 3 BEND 2 1 3 1.7237991 98.7664137 COPIED ORBITALS FOR STATE #1 TO RECORD 15 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 56.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 56.55% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941516351 -0.941516351 0.000065 9 3 3.258E-09 1 0.0000 2 -38.941516357 -0.000000006 0.000012 9 3 9.203E-10 1 0.0000 3 -38.941516357 0.000000000 0.000003 12 5 3.028E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9415163569 AFTER 3 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 56.29% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9415163569 1.000000 1.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 56.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 56.51% --------------------------------------- GRADIENT OF FIRST STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0667886 2 HYDROGEN 1.0 0.0000000 0.0107494 -0.0333943 3 HYDROGEN 1.0 0.0000000 -0.0107494 -0.0333943 --------- STATE # 2 MULTIPLICITY OF STATE 2 IS: 1 --------- COPIED ORBITALS FOR STATE #2 TO RECORD 15 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -38.941513088 -0.941513088 0.000061 9 3 5.928E-09 1 0.0000 2 -38.941513094 -0.000000006 0.000013 9 3 2.212E-09 1 0.0000 3 -38.941513095 -0.000000001 0.000003 23 4 1.141E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -38.9415130949 AFTER 3 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 52.08% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -38.9415130949 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 52.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 52.07% --------------------------------------- GRADIENT OF SECOND STATE (HARTREE/BOHR) --------------------------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0030736 2 HYDROGEN 1.0 0.0000000 0.0005045 -0.0015368 3 HYDROGEN 1.0 0.0000000 -0.0005045 -0.0015368 ------------------- EFFECTIVE GRADIENTS ------------------- NSERCH = 13 ATOM CHARGE X Y Z ------------------------------------------------------------ OVERALL EFFECTIVE GRADIENT: CARBON 6.0 0.0000000000 0.0000000000 -0.0000083680 HYDROGEN 1.0 0.0000000000 0.0000089451 0.0000041840 HYDROGEN 1.0 0.0000000000 -0.0000089451 0.0000041840 DIFFERENCE GRADIENT: (RMS * DE: 0.000005) CARBON 6.0 0.0000000000 0.0000000000 -0.0000021327 HYDROGEN 1.0 0.0000000000 0.0000099477 0.0000010663 HYDROGEN 1.0 0.0000000000 -0.0000099477 0.0000010663 PARALLEL GRADIENT: (RMS: 0.026456) CARBON 6.0 0.0000000000 0.0000000000 0.0637149874 HYDROGEN 1.0 0.0000000000 0.0102448582 -0.0318574937 HYDROGEN 1.0 0.0000000000 -0.0102448582 -0.0318574937 NSERCH= 13 ACTUAL THRESHOLD ------------------------------------ ---------- ENERGY OF FIRST STATE = -38.941516 ENERGY OF SECOND STATE = -38.941513 ENERGY DIFFERENCE = 0.000003 0.000010 MAX EFFECTIVE GRADIENT = 0.000009 0.000500 RMS EFFECTIVE GRADIENT = 0.000005 0.000300 MAX CHANGE OF X = 0.000023 0.002000 RMS CHANGE OF X = 0.000011 0.001500 MEX OPTIMIZATION HAS CONVERGED. BYE, BYE, BUH-BYE. THANK YOU, AND FLY WITH US AGAIN. ================================== CONVERGENCE ACHIEVED IN 13 STEPS ================================== CONVERGED GEOMETRY IN ANGS. ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.0977833873 HYDROGEN 1.0 0.0000000000 -0.8659658151 -0.6448916937 HYDROGEN 1.0 0.0000000000 0.8659658151 -0.6448916937 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1557988 1.1407997 2 STRETCH 1 3 2.1557988 1.1407997 3 BEND 2 1 3 1.7237991 98.7664137 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 1 CARB 0.0000000 1.1408168 * 1.1408168 * 2 HYDR 1.1408168 * 0.0000000 1.7319316 * 3 HYDR 1.1408168 * 1.7319316 * 0.0000000 * ... LESS THAN 3.000 THE ORBITALS $VEC1 AND $VEC2 AT THE LAST GEOMETRY WERE PUNCHED. IT IS A GOOD IDEA TO USE THEM IN RUNTYP=ENERGY JOBS, AT THE MEX POINT, TO BE SURE THE ELECTRONIC STATES REMAIN AS YOU WANTED THEM TO BE, TO DOUBLE CHECK ENERGIES, AND TO SEE THE PROPERTIES OF EACH SURFACE. .... DONE WITH MINIMUM ENERGY CROSSING POINT SEARCH .... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 52.22% 988677 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:30:50 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 3.07 + 0.410 = 3.418 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 379732 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.dat -rw-r--r-- 1 nikita 21749 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F08 -rw-r--r-- 1 nikita 182624 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F09 -rw-r--r-- 1 nikita 2159520 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F10 -rw-r--r-- 1 nikita 40272 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F13 -rw-r--r-- 1 nikita 180248 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F15 -rw-r--r-- 1 nikita 6048 Jun 20 13:30 /mnt/disk2/nikita/scr/exam40.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:30:53 EDT 2013 0.263u 0.142s 0:09.94 4.0% 0+0k 0+0io 0pf+0w