From c4ded9dcfbef1b37b5283d011604eabae7b03cd4 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 6 Apr 2020 15:06:16 +0200 Subject: [PATCH] added basis correction and test --- src/basis_correction/51.basis_c.bats | 63 + src/ezfio_files/00.create.bats | 12 + src/ezfio_files/01.convert.bats | 6 + src/hartree_fock/10.hf.bats | 13 + src/two_body_rdm/test_2_rdm.irp.f | 9 +- tests/input/be.xyz | 1 + tests/input/f.xyz | 1 + tests/input/lif.xyz | 4 + tests/input/o2_cas.gms.out | 2385 ++++++++++++++++++++++++++ 9 files changed, 2487 insertions(+), 7 deletions(-) create mode 100644 src/basis_correction/51.basis_c.bats create mode 100644 tests/input/be.xyz create mode 100644 tests/input/f.xyz create mode 100644 tests/input/lif.xyz create mode 100644 tests/input/o2_cas.gms.out diff --git a/src/basis_correction/51.basis_c.bats b/src/basis_correction/51.basis_c.bats new file mode 100644 index 00000000..2682361b --- /dev/null +++ b/src/basis_correction/51.basis_c.bats @@ -0,0 +1,63 @@ +#!/usr/bin/env bats + +source $QP_ROOT/tests/bats/common.bats.sh +source $QP_ROOT/quantum_package.rc + +function run() { + thresh=$2 + test_exe fci || skip + qp edit --check + qp set perturbation do_pt2 False + qp set determinants n_det_max 8000 + qp set determinants n_states 1 + qp set davidson threshold_davidson 1.e-10 + qp set davidson n_states_diag 8 + qp run fci + energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" + eq $energy1 $1 $thresh +} + + +function run_md() { + thresh=$2 + qp set mu_of_r mu_of_r_potential cas_ful + file_out=${EZFIO_FILE}.basis_corr.out + qp run basis_correction | tee $file_out + energy1="$(grep 'ECMD SU-PBE-OT , state 1 =' ${file_out} | cut -d '=' -f 2)" + eq $energy1 $1 $thresh +} + +function run_sd() { + thresh=$2 + qp set mu_of_r mu_of_r_potential hf + qp set_frozen_core + file_out=${EZFIO_FILE}.basis_corr.out + qp run basis_correction | tee $file_out + energy1="$(grep 'ECMD PBE-UEG , state 1 =' ${file_out} | cut -d '=' -f 2)" + eq $energy1 $1 $thresh +} + +@test "O2 CAS" { + qp set_file o2_cas.gms.ezfio + qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]" + run -149.72435425 3.e-4 10000 + qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]" + run_md -0.1160222327 1.e-6 +} + + +@test "LiF RHF" { + qp set_file lif.ezfio + run_sd -0.0649431665 1.e-6 +} + +@test "F ROHF" { + qp set_file f.ezfio + run_sd -0.0355395041 1.e-6 +} + +@test "Be RHF" { + qp set_file be.ezfio + run_sd -0.0325139011 1.e-6 +} + diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 039d9092..cfa6247d 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -49,6 +49,18 @@ function run { run hcn.xyz 1 0 aug-cc-pvdz } +@test "LiF" { + run lif.xyz 1 0 cc-pvtz +} + +@test "F" { + run f.xyz 2 0 cc-pvtz +} + +@test "Be" { + run be.xyz 1 0 cc-pvtz +} + @test "N2" { run n2.xyz 1 0 cc-pvtz } diff --git a/src/ezfio_files/01.convert.bats b/src/ezfio_files/01.convert.bats index 691ec340..bff5e98c 100644 --- a/src/ezfio_files/01.convert.bats +++ b/src/ezfio_files/01.convert.bats @@ -25,3 +25,9 @@ function run { run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio qp set scf_utils thresh_scf 1.e-10 } + +@test "O2 CAS GAMESS" { # 1.38541s + run o2_cas.gms.out o2_cas.gms.ezfio + qp set scf_utils thresh_scf 1.e-10 + qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]" +} diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 4b750c87..0301748b 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -21,6 +21,19 @@ function run() { run b2_stretched.ezfio -48.9950585434279 } +@test "LiF" { # 3 s + run lif.ezfio -106.9801081911955 +} + +@test "Be" { # 3 s + run be.ezfio -14.57287346825270 +} + +@test "F" { # 3 s + run f.ezfio -99.40093527229389 +} + + @test "SiH2_3B1" { # 0.539000 1.51094s run sih2_3b1.ezfio -289.9654718453571 } diff --git a/src/two_body_rdm/test_2_rdm.irp.f b/src/two_body_rdm/test_2_rdm.irp.f index 5c8054ff..123261d8 100644 --- a/src/two_body_rdm/test_2_rdm.irp.f +++ b/src/two_body_rdm/test_2_rdm.irp.f @@ -2,12 +2,7 @@ program test_2_rdm implicit none read_wf = .True. touch read_wf -! call routine_active_only -! call routine_full_mos - call routine + call routine_active_only + call routine_full_mos end -subroutine routine - implicit none - provide act_2_rdm_ab_mo -end diff --git a/tests/input/be.xyz b/tests/input/be.xyz new file mode 100644 index 00000000..17f22818 --- /dev/null +++ b/tests/input/be.xyz @@ -0,0 +1 @@ +Be diff --git a/tests/input/f.xyz b/tests/input/f.xyz new file mode 100644 index 00000000..cf84443e --- /dev/null +++ b/tests/input/f.xyz @@ -0,0 +1 @@ +F diff --git a/tests/input/lif.xyz b/tests/input/lif.xyz new file mode 100644 index 00000000..5584fb30 --- /dev/null +++ b/tests/input/lif.xyz @@ -0,0 +1,4 @@ +2 + +Li 0. 0. 1.56359565 +F 0. 0. 0. diff --git a/tests/input/o2_cas.gms.out b/tests/input/o2_cas.gms.out new file mode 100644 index 00000000..922e3392 --- /dev/null +++ b/tests/input/o2_cas.gms.out @@ -0,0 +1,2385 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host quad7 +under operating system Linux at Wed Nov 6 15:30:05 CET 2019 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda1 1922860892 1818125764 7059404 100% /scr +GAMESS temporary binary files will be written to /scr/giner +GAMESS supplementary output files will be written to /scr/giner +Copying input file 2.2816.CAS.inp to your run's scratch directory... + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /opt/gamess/gamess.00.x 2.2816.CAS + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Wed Nov 6 15:30:05 2019 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP= RUN + INPUT CARD> COORD= UNIQUE UNITS=BOHR + INPUT CARD> RUNTYP= ENERGY + INPUT CARD> SCFTYP=MCSCF + INPUT CARD> CITYP=NONE + INPUT CARD> MULT= 3 + INPUT CARD> ICHARG= 0 + INPUT CARD> MAXIT=100 + INPUT CARD> ISPHER = 1 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM MEMORY=2757400000 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=MOREAD + INPUT CARD> NORB=10 + INPUT CARD> PRTMO=.T. + INPUT CARD> $END + INPUT CARD> PURIFY=.TRUE. + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> DIRSCF=.T. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $TRANS DIRTRF=.TRUE. $END + INPUT CARD> + INPUT CARD> $MCSCF + INPUT CARD> FOCAS=.T. SOSCF=.F. FULLNR=.T. + INPUT CARD> FORS=.T. + INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. + INPUT CARD> MAXIT=1000 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DRT + INPUT CARD> NMCC=2 NDOC=5 NALP=2 NVAL=1 NEXT=0 ISTSYM=2 + INPUT CARD> FORS=.TRUE. + INPUT CARD> GROUP=D4H + INPUT CARD> MXNINT=600000 + INPUT CARD> NPRT=2 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUGDIA + INPUT CARD> PRTTOL=0.0001 + INPUT CARD> NSTATE=1 + INPUT CARD> ITERMX=500 + INPUT CARD> NIMPRV=1 + INPUT CARD> $END + INPUT CARD> + 2757400000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=ACCD IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + O_2 curve R=2.2816 + + THE POINT GROUP OF THE MOLECULE IS DNH + THE ORDER OF THE PRINCIPAL AXIS IS 4 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + O 8.0 0.0000000000 0.0000000000 -1.1408000000 + O 8.0 0.0000000000 0.0000000000 1.1408000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 O 2 O + + 1 O 0.0000000 1.2073708 * + 2 O 1.2073708 * 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + O + + 10 S 1 11720.0000000 0.000709645947 + 10 S 2 1759.0000000 0.005467272292 + 10 S 3 400.8000000 0.027823118610 + 10 S 4 113.7000000 0.104747739711 + 10 S 5 37.0300000 0.282920846357 + 10 S 6 13.2700000 0.448495238698 + 10 S 7 5.0250000 0.270816885213 + 10 S 8 1.0130000 0.015450291607 + + 11 S 9 11720.0000000 -0.000314443412 + 11 S 10 1759.0000000 -0.002482137681 + 11 S 11 400.8000000 -0.012316355382 + 11 S 12 113.7000000 -0.050538917344 + 11 S 13 37.0300000 -0.139384903316 + 11 S 14 13.2700000 -0.325077494818 + 11 S 15 5.0250000 -0.229848307588 + 11 S 16 1.0130000 1.095379346788 + + 12 S 17 0.3023000 1.000000000000 + + 13 P 18 17.7000000 0.062679166282 + 13 P 19 3.8540000 0.333536565879 + 13 P 20 1.0460000 0.741239641640 + + 14 P 21 0.2753000 1.000000000000 + + 15 D 22 1.1850000 1.000000000000 + + 16 S 23 0.0789600 1.000000000000 + + 17 P 24 0.0685600 1.000000000000 + + 18 D 25 0.3320000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 18 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 16 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 3 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 + TOTAL NUMBER OF ATOMS = 2 + THE NUCLEAR REPULSION ENERGY IS 28.0504908836 + + THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, + ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 + + $CONTRL OPTIONS + --------------- + SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =BOHR + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 2757400000 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= 2757400000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + MCSCF INPUT PARAMETERS + ---------------------- + CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F + SECULAR EQUATION METHOD CISTEP = GUGA + --- GENERAL INPUT OPTIONS: + MAXIT = 1000 MICIT = 1 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 FULLNR CONVERGER: + METHOD=DM2 FORS = T DROPC = T + LINSER= F FCORE = F NORB = 50 + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 + ------------------------------------------ + + -- 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 46 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A1G = 9 A1U = 0 B1G = 2 B1U = 2 A2G = 0 + A2U = 9 B2G = 2 B2U = 2 EG = 5 EU = 5 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + TIME TO DO DIPOLE INTEGRALS= 0.00 + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% + + ------------- + GUESS OPTIONS + ------------- + GUESS =MOREAD NORB = 10 NORDER= 0 + MIX = F PRTMO = T PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 50 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 4 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 46 + EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). + 1=A2U 2=A1G 3=A1G 4=A2U 5=EU 6=EU 7=A1G + 8=EG 9=EG 10=A2U 11=A1G 12=A1G 13=A1G 14=A1G + 15=A1G 16=A1G 17=B1G 18=B1G 19=B1U 20=B1U 21=A2U + 22=A2U 23=A2U 24=A2U 25=A2U 26=A2U 27=B2G 28=B2G + 29=B2U 30=B2U 31=EG 32=EG 33=EG 34=EG 35=EG + 36=EG 37=EG 38=EG 39=EU 40=EU 41=EU 42=EU + 43=EU 44=EU 45=EU 46=EU + + ---------------------- + INITIAL GUESS ORBITALS + ---------------------- + + 1 2 3 4 5 + -35.4451 -35.4293 -10.4508 -9.8215 -9.6626 + A2U A1G A1G A2U EU + 1 O 1 S 0.708324 0.707265 0.032601 -0.019302 0.000000 + 2 O 1 S -0.007561 -0.016087 0.346026 -0.354559 0.000000 + 3 O 1 S -0.029276 -0.019525 0.339756 -0.539802 0.000000 + 4 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.450278 + 5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 + 6 O 1 Z 0.004673 0.004839 -0.045787 0.134452 0.000000 + 7 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.267105 + 8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000 + 9 O 1 Z -0.009591 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END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% + + ----------------- + MCSCF CALCULATION + ----------------- + + ----- NUCLEAR ENERGY ----- = 28.0504908836 + + ----------------------- ---------------------------- + GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE + ----------------------- ---------------------------- + + GROUP=D4H NPRT= 2 + FORS= T INTACT= F + FOCI= F MXNINT= 600000 + SOCI= F MXNEME= 10000 + IEXCIT= 0 + + -CORE- -INTERNAL- -EXTERNAL- + NFZC= 0 NDOC= 5 NEXT= 0 + NMCC= 2 NAOS= 0 NFZV= 0 + NBOS= 0 + NALP= 2 + NVAL= 1 + + THE MAXIMUM ELECTRON EXCITATION WILL BE 4 + + SYMMETRIES FOR THE 2 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE + CORE= A2U A1G + ACTIVE= A1G A2U EU EU A1G EG EG A2U + DOC DOC DOC DOC DOC ALP ALP VAL + + MOLECULAR CHARGE = 0 + NUMBER OF ALPHA ELECTRONS = 9 + NUMBER OF BETA ELECTRONS = 7 + + THE ELECTRONIC STATE IS 3-A2G + THE ELECTRONIC STATE IS 3-B2G + + UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE + SPATIAL SYMMETRY IN THIS NONABELIAN GROUP. + + THE DISTINCT ROW TABLE HAS 64 ROWS. + THE WAVEFUNCTION CONTAINS 48 WALKS (CSF-S). + + + DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) + ------------------------------------------------- + CASE VECTOR = 1 + 12244444 + + FOR MS=S-0 + CSF 1: C( 1)= 1.000000 : 5 6 4 -4 7 -7 3 -3 9 -9 8 -8 + CASE VECTOR = 2 + 14444422 + + FOR MS=S-0 + CSF 2: C( 1)= 1.000000 : 5 -5 6 -6 4 -4 7 -7 3 -3 9 8 + CASE VECTOR = 3 + 22234444 + + FOR MS=S-0 + CSF 3: C( 1)=-0.288675 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 + C( 2)=-0.288675 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 + C( 3)=-0.288675 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8 + C( 4)= 0.866025 : 10 5 6 -4 7 -7 3 -3 9 -9 8 -8 + CASE VECTOR = 4 + 22324444 + + FOR MS=S-0 + CSF 4: C( 1)= 0.408248 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 + C( 2)= 0.408248 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 + C( 3)=-0.816497 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8 + CASE VECTOR = 5 + 22442443 + + FOR MS=S-0 + CSF 5: C( 1)=-0.288675 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 + C( 2)=-0.288675 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 + C( 3)=-0.288675 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8 + C( 4)= 0.866025 : 10 5 6 -6 4 -4 7 3 -3 9 -9 -8 + CASE VECTOR = 6 + 22443442 + + FOR MS=S-0 + CSF 6: C( 1)= 0.408248 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 + C( 2)= 0.408248 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 + C( 3)=-0.816497 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8 + CASE VECTOR = 7 + 22444243 + + FOR MS=S-0 + CSF 7: C( 1)= 0.288675 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 + C( 2)= 0.288675 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 + C( 3)= 0.288675 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8 + C( 4)=-0.866025 : 10 5 6 -6 4 -4 7 -7 3 9 -9 -8 + CASE VECTOR = 8 + 22444342 + + FOR MS=S-0 + CSF 8: C( 1)=-0.408248 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 + C( 2)=-0.408248 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 + C( 3)= 0.816497 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8 + CASE VECTOR = 9 + 23224444 + + FOR MS=S-0 + CSF 9: C( 1)=-0.707107 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8 + C( 2)= 0.707107 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8 + CASE VECTOR = 10 + 23442442 + + FOR MS=S-0 + CSF 10: C( 1)=-0.707107 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8 + C( 2)= 0.707107 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8 + CASE VECTOR = 11 + 23444242 + + FOR MS=S-0 + CSF 11: C( 1)= 0.707107 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8 + C( 2)=-0.707107 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8 + CASE VECTOR = 12 + 24242434 + + FOR MS=S-0 + CSF 12: C( 1)=-0.288675 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 + C( 2)=-0.288675 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 + C( 3)=-0.288675 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8 + C( 4)= 0.866025 : 10 5 -5 6 4 -4 7 3 -3 -9 8 -8 + CASE VECTOR = 13 + 24243424 + + FOR MS=S-0 + CSF 13: C( 1)= 0.408248 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 + C( 2)= 0.408248 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 + C( 3)=-0.816497 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8 + CASE VECTOR = 14 + 24244234 + + FOR MS=S-0 + CSF 14: C( 1)= 0.288675 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 + C( 2)= 0.288675 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 + C( 3)= 0.288675 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8 + C( 4)=-0.866025 : 10 5 -5 6 4 -4 7 -7 3 -9 8 -8 + CASE VECTOR = 15 + 24244324 + + FOR MS=S-0 + CSF 15: C( 1)=-0.408248 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 + C( 2)=-0.408248 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 + C( 3)= 0.816497 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8 + CASE VECTOR = 16 + 24342424 + + FOR MS=S-0 + CSF 16: C( 1)=-0.707107 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8 + C( 2)= 0.707107 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8 + CASE VECTOR = 17 + 24344224 + + FOR MS=S-0 + CSF 17: C( 1)= 0.707107 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8 + C( 2)=-0.707107 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8 + CASE VECTOR = 18 + 24424423 + + FOR MS=S-0 + CSF 18: C( 1)=-0.288675 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 + C( 2)=-0.288675 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 + C( 3)=-0.288675 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8 + C( 4)= 0.866025 : 10 5 -5 6 -6 4 7 -7 3 -3 9 -8 + CASE VECTOR = 19 + 24424432 + + FOR MS=S-0 + CSF 19: C( 1)= 0.408248 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 + C( 2)= 0.408248 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 + C( 3)=-0.816497 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8 + CASE VECTOR = 20 + 24434422 + + FOR MS=S-0 + CSF 20: C( 1)=-0.707107 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8 + C( 2)= 0.707107 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8 + CASE VECTOR = 21 + 41444422 + + FOR MS=S-0 + CSF 21: C( 1)= 1.000000 : 10-10 6 -6 4 -4 7 -7 3 -3 9 8 + CASE VECTOR = 22 + 42214444 + + FOR MS=S-0 + CSF 22: C( 1)= 1.000000 : 10-10 5 6 7 -7 3 -3 9 -9 8 -8 + CASE VECTOR = 23 + 42241444 + + FOR MS=S-0 + CSF 23: C( 1)= 1.000000 : 10-10 5 6 4 -4 3 -3 9 -9 8 -8 + CASE VECTOR = 24 + 42242344 + + FOR MS=S-0 + CSF 24: C( 1)=-0.288675 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 + C( 2)=-0.288675 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 + C( 3)=-0.288675 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8 + C( 4)= 0.866025 : 10-10 5 6 4 -4 7 -3 9 -9 8 -8 + CASE VECTOR = 25 + 42243244 + + FOR MS=S-0 + CSF 25: C( 1)= 0.408248 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 + C( 2)= 0.408248 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 + C( 3)=-0.816497 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8 + CASE VECTOR = 26 + 42244144 + + FOR MS=S-0 + CSF 26: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 9 -9 8 -8 + CASE VECTOR = 27 + 42244414 + + FOR MS=S-0 + CSF 27: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 8 -8 + CASE VECTOR = 28 + 42244441 + + FOR MS=S-0 + CSF 28: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 9 -9 + CASE VECTOR = 29 + 42342244 + + FOR MS=S-0 + CSF 29: C( 1)=-0.707107 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8 + C( 2)= 0.707107 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8 + CASE VECTOR = 30 + 42422443 + + FOR MS=S-0 + CSF 30: C( 1)= 0.288675 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 + C( 2)= 0.288675 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 + C( 3)= 0.288675 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8 + C( 4)=-0.866025 : 10-10 5 6 -6 4 7 3 -3 9 -9 -8 + CASE VECTOR = 31 + 42423442 + + FOR MS=S-0 + CSF 31: C( 1)=-0.408248 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 + C( 2)=-0.408248 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 + C( 3)= 0.816497 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8 + CASE VECTOR = 32 + 42424243 + + FOR MS=S-0 + CSF 32: C( 1)=-0.288675 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 + C( 2)=-0.288675 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 + C( 3)=-0.288675 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8 + C( 4)= 0.866025 : 10-10 5 6 -6 4 7 -7 3 9 -9 -8 + CASE VECTOR = 33 + 42424342 + + FOR MS=S-0 + CSF 33: C( 1)= 0.408248 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 + C( 2)= 0.408248 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 + C( 3)=-0.816497 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8 + CASE VECTOR = 34 + 42432442 + + FOR MS=S-0 + CSF 34: C( 1)= 0.707107 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8 + C( 2)=-0.707107 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8 + CASE VECTOR = 35 + 42434242 + + FOR MS=S-0 + CSF 35: C( 1)=-0.707107 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8 + C( 2)= 0.707107 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8 + CASE VECTOR = 36 + 44144422 + + FOR MS=S-0 + CSF 36: C( 1)= 1.000000 : 10-10 5 -5 4 -4 7 -7 3 -3 9 8 + CASE VECTOR = 37 + 44222434 + + FOR MS=S-0 + CSF 37: C( 1)= 0.288675 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 + C( 2)= 0.288675 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 + C( 3)= 0.288675 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8 + C( 4)=-0.866025 : 10-10 5 -5 6 4 7 3 -3 -9 8 -8 + CASE VECTOR = 38 + 44223424 + + FOR MS=S-0 + CSF 38: C( 1)=-0.408248 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 + C( 2)=-0.408248 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 + C( 3)= 0.816497 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8 + CASE VECTOR = 39 + 44224234 + + FOR MS=S-0 + CSF 39: C( 1)=-0.288675 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 + C( 2)=-0.288675 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 + C( 3)=-0.288675 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8 + C( 4)= 0.866025 : 10-10 5 -5 6 4 7 -7 3 -9 8 -8 + CASE VECTOR = 40 + 44224324 + + FOR MS=S-0 + CSF 40: C( 1)= 0.408248 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 + C( 2)= 0.408248 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 + C( 3)=-0.816497 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8 + CASE VECTOR = 41 + 44232424 + + FOR MS=S-0 + CSF 41: C( 1)= 0.707107 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8 + C( 2)=-0.707107 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8 + CASE VECTOR = 42 + 44234224 + + FOR MS=S-0 + CSF 42: C( 1)=-0.707107 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8 + C( 2)= 0.707107 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8 + CASE VECTOR = 43 + 44414422 + + FOR MS=S-0 + CSF 43: C( 1)= 1.000000 : 10-10 5 -5 6 -6 7 -7 3 -3 9 8 + CASE VECTOR = 44 + 44441422 + + FOR MS=S-0 + CSF 44: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 3 -3 9 8 + CASE VECTOR = 45 + 44442223 + + FOR MS=S-0 + CSF 45: C( 1)=-0.288675 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 + C( 2)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 + C( 3)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8 + C( 4)= 0.866025 : 10-10 5 -5 6 -6 4 -4 7 3 9 -8 + CASE VECTOR = 46 + 44442232 + + FOR MS=S-0 + CSF 46: C( 1)= 0.408248 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 + C( 2)= 0.408248 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 + C( 3)=-0.816497 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8 + CASE VECTOR = 47 + 44442322 + + FOR MS=S-0 + CSF 47: C( 1)=-0.707107 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8 + C( 2)= 0.707107 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8 + CASE VECTOR = 48 + 44444122 + + FOR MS=S-0 + CSF 48: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 7 -7 9 8 + + TOTAL NUMBER OF INTEGRALS = 140 + NUMBER OF INTEGRALS/GROUP = 140 + NUMBER OF INTEGRAL GROUPS = 1 + MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 48 FOR UNIT 12 + 30001 FOR UNIT 15 30001 FOR UNIT 16 + ...... END OF -DRT- GENERATION ...... + STEP CPU TIME = 9.36 TOTAL CPU TIME = 9.4 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 99.79% + + EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION + SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.00 + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 2 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 + TOTAL NUMBER OF MOLECULAR ORBITALS = 46 + TOTAL NUMBER OF ATOMIC ORBITALS = 50 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 2757400000 + # OF WORDS NEEDED = 755840 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 15580 + ----- FROZEN CORE ENERGY = -130.3920236175 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + + ------------------------ + GUGA-CI INTEGRAL SORTING + ------------------------ + + 630273 WORDS NEEDED TO SORT 140 GUGA INTEGRALS IN MEMORY +2757400000 WORDS ARE AVAILABLE + CHOOSING IN-MEMORY SORTING... + IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS + IN CORE ALGORITHM SORTED 122 NON-ZERO 2E- INTEGRALS + ...... END OF INTEGRAL SORTING ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + + ------------------------- --------------------------------------- + ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE + ------------------------- --------------------------------------- + + COMPUTING THE HAMILTONIAN FOR THE 48 CSF-S... + + 1851 IS THE TOTAL NUMBER OF GENERATED LOOPS + 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM + 0 WERE CREATED IMPLICITLY + + 1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS + 954 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. + 894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. + ...... END OF ENERGY MATRIX CALCULATION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69% + + ----------------------------------------- + DAVIDSON METHOD CI-MATRIX DIAGONALIZATION + WRITTEN BY STEVE ELBERT + ----------------------------------------- + NUMBER OF STATES REQUESTED = 1 + MAX. NUMB. OF EXPAN. VEC = 30 + MAX. NUMB. IMPROVED STATES = 1 + MAX. NUMB. OF ITERATIONS = 500 + CONVERGENCE CRITERION = 1.0E-05 + + CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY + NUMBER OF WORDS AVAILABLE = 2757400000 + NUMBER OF WORDS USED = 32826 + ENERGY MATRIX BUFFER SIZE = 10000 + SOLUTION FOUND WITH DIRECT METHOD + + STATE # 1 ENERGY = -149.724354222 + + CSF COEF OCCUPANCY (IGNORING CORE) + --- ---- --------- --------- ----- + 1 -0.153748 22112220 + 2 0.969927 22222110 + 4 0.003504 21112221 + 5 0.004565 22121121 + 6 -0.102676 22121121 + 7 0.004483 12122121 + 8 0.002229 12122121 + 9 -0.006070 21112221 + 10 0.038423 22121121 + 11 -0.011569 12122121 + 12 -0.004565 22211211 + 13 0.102676 22211211 + 14 -0.004483 12212211 + 15 -0.002229 12212211 + 16 -0.038423 22211211 + 17 0.011569 12212211 + 18 0.023948 21222111 + 19 -0.033868 21222111 + 20 -0.001719 21222111 + 21 -0.016377 22022112 + 22 0.002128 20112222 + 23 0.035935 22110222 + 24 0.000545 12111222 + 25 -0.000115 12111222 + 26 0.001380 02112222 + 27 -0.000206 22112202 + 28 -0.000206 22112022 + 30 0.001876 21121122 + 31 0.006754 21121122 + 32 -0.000329 11122122 + 33 -0.004426 11122122 + 34 -0.000135 21121122 + 35 -0.002525 11122122 + 36 -0.016377 22202112 + 37 -0.001876 21211212 + 38 -0.006754 21211212 + 39 0.000329 11212212 + 40 0.004426 11212212 + 41 0.000135 21211212 + 42 0.002525 11212212 + 43 -0.022549 20222112 + 44 -0.081291 22220112 + 45 -0.002421 12221112 + 46 0.003424 12221112 + 47 -0.009914 12221112 + 48 -0.014718 02222112 + ...... END OF CI-MATRIX DIAGONALIZATION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69% + + ------------------------------------- + 2-PARTICLE DENSITY MATRIX CALCULATION + ------------------------------------- + 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). + STATE WEIGHT ENERGY + 1 1.000000 -149.7243542217 + 1851 -DM2- LOOPS WERE GENERATED + 1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM + 0 WERE CREATED IMPLICITLY + 1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15 + ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + + ---------------------------------- + 2-PARTICLE DENSITY MATRIX LABELING + ---------------------------------- + 646643 WORDS NEEDED TO LABEL DM2 MATRIX + 1 RECORDS OF LENGTH600000 READ FROM FILE 15 + 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 + ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + + -------------- + -DM2- ORDERING + -------------- + 30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY + CHOOSING IN MEMORY ORDERING... + 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 + 122 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 + ...... END OF -DM2- ORDERING ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + + -------------------------------- ----------------------------- + MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS + -------------------------------- ----------------------------- + FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 86207 + STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS + METHOD=DM2 NEEDS 100105 WORDS + METHOD=TEI NEEDS 36629 WORDS + TOTAL AVAILABLE MEMORY IS2757400000 WORDS + CHOOSING DM2 DRIVEN METHOD... + FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% + FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS + STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + FORMING -COU- FROM (AB//KL) INTEGRALS + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + FORMING -EXC- FROM (AJ//BL) INTEGRALS + ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 54 + ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90% + MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 100105 WORDS. + + ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP + 1 -149.724354222 -0.724354222 0.000002 10 1 0.000E+00 1 0.0000 + 2 -149.724354222 0.000000000 0.000002 10 1 0.000E+00 1 0.0000 + + -------------------- + LAGRANGIAN CONVERGED + -------------------- + + FINAL MCSCF ENERGY IS -149.7243542217 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. + + STATE # 1 ENERGY = -149.724354222 + + CSF COEF OCCUPANCY (IGNORING CORE) + --- ---- --------- --------- ----- + 1 -0.153748 22112220 + 2 0.969927 22222110 + 6 -0.102676 22121121 + 13 0.102676 22211211 + 44 -0.081291 22220112 + + DENSITY MATRIX OVER ACTIVE MO-S + + 1 2 3 4 5 + + 1 1.9990768 + 2 0.0000000 1.9970510 + 3 0.0000000 0.0000000 1.9622042 + 4 0.0000000 0.0000000 0.0000000 1.9622042 + 5 0.0000000 0.0000000 0.0000000 0.0000000 1.9599073 + 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 8 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 + + 6 7 8 + + 6 1.0372593 + 7 0.0000000 1.0372593 + 8 0.0000000 0.0000000 0.0450379 + + FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE... + 2 FILLED, 8 ACTIVE, AND 36 VIRTUAL ORBITALS WILL BE CANONICALIZED + + ---------------------- + MCSCF NATURAL ORBITALS + ---------------------- + + 1 2 3 4 5 + -20.6920 -20.6590 1.9991 1.9971 1.9622 + A2U A1G A1G A2U EU + 1 O 1 S 0.708324 0.707265 0.032601 0.019302 0.000000 + 2 O 1 S -0.007561 -0.016087 0.346026 0.354559 0.000000 + 3 O 1 S -0.029276 -0.019525 0.339756 0.539802 0.000000 + 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.450278 + 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 + 6 O 1 Z 0.004673 0.004839 -0.045787 -0.134452 0.000000 + 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.267105 + 8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 + 9 O 1 Z -0.009591 0.002300 -0.054573 0.025908 0.000000 + 10 O 1 XX -0.000357 0.000239 -0.005190 0.004822 0.000000 + 11 O 1 YY -0.000357 0.000239 -0.005190 0.004822 0.000000 + 12 O 1 ZZ 0.000714 -0.000477 0.010380 -0.009644 0.000000 + 13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000 + 14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.026719 + 15 O 1 YZ -0.000000 -0.000000 0.000000 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0.000000 0.012132 -0.000000 0.000000 + + LZ VALUE ANALYSIS FOR THE MOS + ---------------------------------------- + MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 13 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 19 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 20 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 23 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 24 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 27 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 31 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 33 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 36 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 37 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 39 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 40 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 41 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 42 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) + MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%) + MO 44 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 45 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) + MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%) + + ------------------------ + MCSCF OPTIMIZED ORBITALS + ------------------------ + + 1 2 3 4 5 + -20.6920 -20.6590 -1.6816 -1.1071 -0.7280 + A2U A1G A1G A2U A1G + 1 O 1 S 0.708324 0.707265 0.029708 0.019127 -0.013462 + 2 O 1 S -0.007561 -0.016087 0.333290 0.353381 -0.099839 + 3 O 1 S -0.029276 -0.019525 0.273828 0.537999 -0.225988 + 4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000 + 5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000 + 6 O 1 Z 0.004673 0.004839 0.145683 -0.137873 0.467788 + 7 O 1 X -0.000000 -0.000000 0.000000 0.000000 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-0.000000 0.000000 0.920550 + 41 O 2 S 0.000000 0.000000 -6.905769 0.000000 -0.000000 + 42 O 2 X 0.000000 0.000000 -0.000000 0.186920 -0.000000 + 43 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.186920 + 44 O 2 Z 0.000000 0.000000 1.537620 0.000000 -0.000000 + 45 O 2 XX 0.000000 0.457398 1.362455 0.000000 -0.000000 + 46 O 2 YY 0.000000 -0.457398 1.362455 0.000000 -0.000000 + 47 O 2 ZZ 0.000000 0.000000 -2.724910 0.000000 -0.000000 + 48 O 2 XY 0.528158 0.000000 -0.000000 0.000000 -0.000000 + 49 O 2 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000 + 50 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375 + + 46 + 4.2579 + A2U + 1 O 1 S -0.082019 + 2 O 1 S -0.067444 + 3 O 1 S 0.557990 + 4 O 1 X -0.000000 + 5 O 1 Y -0.000000 + 6 O 1 Z 0.270172 + 7 O 1 X -0.000000 + 8 O 1 Y -0.000000 + 9 O 1 Z 0.311989 + 10 O 1 XX -0.528480 + 11 O 1 YY -0.528480 + 12 O 1 ZZ 1.056960 + 13 O 1 XY -0.000000 + 14 O 1 XZ -0.000000 + 15 O 1 YZ -0.000000 + 16 O 1 S -0.848840 + 17 O 1 X -0.000000 + 18 O 1 Y -0.000000 + 19 O 1 Z -0.291462 + 20 O 1 XX 0.173366 + 21 O 1 YY 0.173366 + 22 O 1 ZZ -0.346732 + 23 O 1 XY -0.000000 + 24 O 1 XZ -0.000000 + 25 O 1 YZ -0.000000 + 26 O 2 S 0.082019 + 27 O 2 S 0.067444 + 28 O 2 S -0.557990 + 29 O 2 X -0.000000 + 30 O 2 Y -0.000000 + 31 O 2 Z 0.270172 + 32 O 2 X -0.000000 + 33 O 2 Y -0.000000 + 34 O 2 Z 0.311989 + 35 O 2 XX 0.528480 + 36 O 2 YY 0.528480 + 37 O 2 ZZ -1.056960 + 38 O 2 XY -0.000000 + 39 O 2 XZ -0.000000 + 40 O 2 YZ -0.000000 + 41 O 2 S 0.848840 + 42 O 2 X -0.000000 + 43 O 2 Y -0.000000 + 44 O 2 Z -0.291462 + 45 O 2 XX -0.173366 + 46 O 2 YY -0.173366 + 47 O 2 ZZ 0.346732 + 48 O 2 XY -0.000000 + 49 O 2 XZ -0.000000 + 50 O 2 YZ -0.000000 + .....DONE WITH MCSCF ITERATIONS..... + STEP CPU TIME = 0.24 TOTAL CPU TIME = 9.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.80% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -261.6719878766 + TWO ELECTRON ENERGY = 83.8971427713 + NUCLEAR REPULSION ENERGY = 28.0504908836 + ------------------ + TOTAL ENERGY = -149.7243542217 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8971427713 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.4304454259 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0504908836 + ------------------ + TOTAL POTENTIAL ENERGY = -299.4828117710 + TOTAL KINETIC ENERGY = 149.7584575493 + VIRIAL RATIO (V/T) = 1.9997722778 + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL + + 1 2 3 4 5 + + 2.000000 2.000000 1.999077 1.997051 1.962204 + + 1 1.000000 1.000000 0.999538 0.998525 0.981102 + 2 1.000000 1.000000 0.999538 0.998525 0.981102 + + 6 7 8 9 10 + + 1.962204 1.959907 1.037259 1.037259 0.045038 + + 1 0.981102 0.979954 0.518630 0.518630 0.022519 + 2 0.981102 0.979954 0.518630 0.518630 0.022519 + 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 O 1 S 2.00335 1.86579 + 2 O 1 S 0.89696 0.65920 + 3 O 1 S 1.04291 0.39001 + 4 O 1 X 0.94047 0.88186 + 5 O 1 Y 0.94047 0.88186 + 6 O 1 Z 0.79460 0.75095 + 7 O 1 X 0.53346 0.47544 + 8 O 1 Y 0.53346 0.47544 + 9 O 1 Z 0.21405 0.42766 + 10 O 1 XX 0.01458 0.17345 + 11 O 1 YY 0.00000 0.17345 + 12 O 1 ZZ 0.00000 0.19749 + 13 O 1 XY 0.00768 0.00000 + 14 O 1 XZ 0.00768 0.00811 + 15 O 1 YZ 0.00000 0.00811 + 16 O 1 S 0.06343 0.08752 + 17 O 1 X 0.01325 0.04508 + 18 O 1 Y 0.01325 0.04508 + 19 O 1 Z -0.01881 0.04517 + 20 O 1 XX -0.01054 0.04422 + 21 O 1 YY 0.00000 0.04422 + 22 O 1 ZZ 0.00000 0.14141 + 23 O 1 XY 0.00488 0.00000 + 24 O 1 XZ 0.00488 0.08924 + 25 O 1 YZ 0.00000 0.08924 + 26 O 2 S 2.00335 1.86579 + 27 O 2 S 0.89696 0.65920 + 28 O 2 S 1.04291 0.39001 + 29 O 2 X 0.94047 0.88186 + 30 O 2 Y 0.94047 0.88186 + 31 O 2 Z 0.79460 0.75095 + 32 O 2 X 0.53346 0.47544 + 33 O 2 Y 0.53346 0.47544 + 34 O 2 Z 0.21405 0.42766 + 35 O 2 XX 0.01458 0.17345 + 36 O 2 YY 0.00000 0.17345 + 37 O 2 ZZ 0.00000 0.19749 + 38 O 2 XY 0.00768 0.00000 + 39 O 2 XZ 0.00768 0.00811 + 40 O 2 YZ 0.00000 0.00811 + 41 O 2 S 0.06343 0.08752 + 42 O 2 X 0.01325 0.04508 + 43 O 2 Y 0.01325 0.04508 + 44 O 2 Z -0.01881 0.04517 + 45 O 2 XX -0.01054 0.04422 + 46 O 2 YY 0.00000 0.04422 + 47 O 2 ZZ 0.00000 0.14141 + 48 O 2 XY 0.00488 0.00000 + 49 O 2 XZ 0.00488 0.08924 + 50 O 2 YZ 0.00000 0.08924 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 + + 1 8.4076905 + 2 -0.4076905 8.4076905 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 O 8.000000 -0.000000 8.000000 -0.000000 + 2 O 8.000000 0.000000 8.000000 0.000000 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00 + 2 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN) + TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.70% + 799940 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 6 15:30:16 2019 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 3.556 + 7.428 = 10.984 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node quad7 were: +-rw-r--r-- 1 giner giner 46247 Nov 6 15:30 /scr/giner/2.2816.CAS.dat +-rw-r--r-- 1 giner giner 8836 Nov 6 15:30 /scr/giner/2.2816.CAS.F05 +-rw-r--r-- 1 giner giner 370240 Nov 6 15:30 /scr/giner/2.2816.CAS.F09 +-rw-r--r-- 1 giner giner 1865040 Nov 6 15:30 /scr/giner/2.2816.CAS.F10 +-rw-r--r-- 1 giner giner 283688 Nov 6 15:30 /scr/giner/2.2816.CAS.F11 +-rw-r--r-- 1 giner giner 576 Nov 6 15:30 /scr/giner/2.2816.CAS.F12 +-rw-r--r-- 1 giner giner 4800008 Nov 6 15:30 /scr/giner/2.2816.CAS.F14 +-rw-r--r-- 1 giner giner 180464 Nov 6 15:30 /scr/giner/2.2816.CAS.F15 +-rw-r--r-- 1 giner giner 21600 Nov 6 15:30 /scr/giner/2.2816.CAS.F16 +Wed Nov 6 15:30:19 CET 2019 +0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w