/home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe, len=65 -d/scratch/12330.olympus, len=24 -master, len=7 watson-crick-01, len=15 34885, len=5 1, len=1 1, len=1 0, len=1 0, len=1 Primary working directories : /scratch/12330.olympus Secondary working directories : /scratch/12330.olympus Wavefunction directory : /home/tonner/wfu/ Main file repository : /scratch/12330.olympus/ cpu : Opteron 2405.456 MHz FC : /opt/intel/fce/10.1.008/bin/ifort FCVERSION : 10.1 BLASLIB : id : acnz Nodes nprocs watson-crick-01 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df memory,700,m !file,2,/home/tonner/Calc/Tartrate/L-Radical_anion/L-TA_RadAn_COO-COO/l_coo-coo.startfromDianion/CC-DZ/hf.f12.wf geomtyp=xyz geometry={ 14 H 1.22841480 1.01739289 -0.25798034 C 0.37731337 0.64098279 0.31763376 O 0.51157550 0.95011670 1.68744031 H 0.54418954 0.04023319 2.06299628 C -0.88750342 1.29398855 -0.25249864 O -1.05066356 1.01042538 -1.61751061 H -1.74063719 0.95322191 0.34961042 C -0.75387356 2.80355662 -0.09491802 O 0.04951822 3.53750924 -0.62728199 O -1.67533950 3.26861805 0.74624214 C 0.27101391 -0.89367364 0.13327054 O 0.01673187 -1.29487955 -1.03843879 O 0.43431101 -1.55896939 1.18381487 H -0.69380097 0.07801724 -1.67858992 } set charge=-1 basis={default=VDZ-F12} HF; {uccsd(t)-f12,scale_trip=1;} Variables initialized (631), CPU time= 0.00 sec Commands initialized (426), CPU time= 0.01 sec, 469 directives. Default parameters read. Elapsed time= 0.12 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2009.1 linked 7 Oct 2009 04:36:48 ********************************************************************************************************************************** LABEL * Linux-2.6.28-15-server/watson-crick-01(x86_64) 64 bit mpp version DATE: 3-Nov-09 TIME: 15:25:14 ********************************************************************************************************************************** Patch level: 20 ********************************************************************************************************************************** SETTING GEOMTYP = XYZ SETTING CHARGE = -1.00000000 Variable memory set to 700000000 words, buffer space 230000 words SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 3 Library entry O P cc-pVDZ-F12 selected for orbital group 3 Library entry O D cc-pVDZ-F12 selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 2.321367548 1.922593930 -0.487512190 2 C 6.00 0.713018935 1.211281928 0.600240816 3 O 8.00 0.966737591 1.795460356 3.188800049 4 H 1.00 1.028369194 0.076029710 3.898497979 5 C 6.00 -1.677138404 2.445283977 -0.477153278 6 O 8.00 -1.985466385 1.909427244 -3.056652068 7 H 1.00 -3.289327583 1.801328352 0.660667946 8 C 6.00 -1.424614566 5.297954206 -0.179369063 9 O 8.00 0.093575874 6.684923651 -1.185391168 10 O 8.00 -3.165932832 6.176792943 1.410193272 11 C 6.00 0.512142068 -1.688798430 0.251844822 12 O 8.00 0.031618652 -2.446967723 -1.962364917 13 O 8.00 0.820728865 -2.946025194 2.237085895 14 H 1.00 -1.311093823 0.147431217 -3.172075236 Bond lengths in Bohr (Angstrom) 1- 2 2.067838637 2- 3 2.665760021 2- 5 2.897652705 2-11 2.927831513 3- 4 1.861158605 (1.094253078) (1.410659448) (1.533371771) (1.549341709) (0.984882716) 5- 6 2.652550204 5- 7 2.075685413 5- 8 2.879265733 6-14 1.890166887 8- 9 2.289250299 (1.403669114) (1.098405414) (1.523641805) (1.000233238) (1.211419084) 8-10 2.516198571 11-12 2.389235903 11-13 2.370026807 (1.331514937) (1.264329187) (1.254164171) Bond angles 1- 2- 3 111.18558040 1- 2- 5 107.42696892 1- 2-11 109.35962753 2- 3- 4 99.84453805 2- 5- 6 111.80357111 2- 5- 7 107.74219689 2- 5- 8 108.12738439 2-11-12 116.00155582 2-11-13 114.63480367 3- 2- 5 110.25700332 3- 2-11 109.82465673 5- 2-11 108.72273905 5- 6-14 101.90145519 5- 8- 9 127.80525010 5- 8-10 110.52934599 6- 5- 7 112.34077917 6- 5- 8 108.11466130 7- 5- 8 108.59028670 9- 8-10 121.66538867 12-11-13 129.35598206 NUCLEAR CHARGE: 76 NUMBER OF PRIMITIVE AOS: 454 NUMBER OF SYMMETRY AOS: 434 NUMBER OF CONTRACTIONS: 336 ( 336A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 44 ( 44A ) NUCLEAR REPULSION ENERGY 548.32679444 Eigenvalues of metric 1 0.455E-04 0.642E-04 0.110E-03 0.221E-03 0.318E-03 0.436E-03 0.482E-03 0.551E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6366.691 MB (compressed) written to integral file ( 44.9%) Node minimum: 6366.691 MB, node maximum: 6366.691 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1602714036. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 51 SEGMENT LENGTH: 31998710 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1771002908. AND WROTE 1403748239. INTEGRALS IN 4040 RECORDS. CPU TIME: 54.82 SEC, REAL TIME: 303.03 SEC SORT2 READ 1403748239. AND WROTE 1602714036. INTEGRALS IN 24287 RECORDS. CPU TIME: 53.06 SEC, REAL TIME: 443.71 SEC FILE SIZES: FILE 1: 5762.0 MBYTE, FILE 4: 16945.0 MBYTE, TOTAL: 22707.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5763.38 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 273.22 273.12 REAL TIME * 926.62 SEC DISK USED * 29.07 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 39+ 38- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.54E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 54 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -602.81709683 1560.284069 1.562295 -4.531892 -0.324544 0 2 0.000D+00 0.491D-02 -603.02589451 1560.045829 0.433025 -2.102451 0.197096 1 3 0.770D-02 0.295D-02 -603.11229470 1559.750914 0.732504 -2.446678 -0.073045 2 4 0.276D-02 0.466D-03 -603.13032042 1559.905578 0.343380 -1.707160 0.127067 3 5 0.124D-02 0.521D-03 -603.14179612 1559.955600 0.222358 -1.389520 0.160187 4 6 0.629D-03 0.450D-03 -603.16038718 1560.214637 -0.024106 -0.915540 0.289567 5 7 0.930D-03 0.548D-03 -603.14893084 1560.093914 0.034458 -1.024253 0.258924 6 8 0.557D-03 0.623D-03 -603.15923565 1560.191188 -0.036906 -0.889907 0.297612 7 9 0.500D-03 0.603D-03 -603.13012138 1559.968005 0.085741 -1.152819 0.247668 8 10 0.141D-02 0.829D-03 -603.13006837 1559.960999 0.089990 -1.157876 0.244060 9 11 0.146D-04 0.821D-03 -603.12542362 1559.901420 0.154478 -1.227562 0.191713 9 12 0.515D-03 0.775D-03 -603.11595014 1559.875000 0.169869 -1.276645 0.193464 9 13 0.650D-03 0.910D-03 -603.11601082 1559.868943 0.177525 -1.283363 0.186832 9 14 0.414D-04 0.898D-03 -603.11628827 1559.863337 0.186810 -1.271770 0.171798 9 15 0.178D-03 0.876D-03 -603.12584021 1559.831213 0.271539 -1.219317 0.063604 9 16 0.707D-03 0.543D-03 -603.12617777 1559.876189 0.224601 -1.146947 0.080023 9 17 0.381D-03 0.623D-03 -603.12954932 1559.929957 0.182993 -1.082427 0.105897 9 18 0.387D-03 0.629D-03 -603.14041258 1559.930002 0.202806 -0.986939 0.059634 9 19 0.768D-03 0.326D-03 -603.14335214 1559.973784 0.158455 -0.916405 0.085106 9 20 0.234D-03 0.341D-03 -603.14151162 1559.958464 0.177335 -0.922344 0.070787 9 21 0.159D-03 0.334D-03 -603.14010044 1559.959726 0.193541 -0.911238 0.051476 9 22 0.209D-03 0.315D-03 -603.14159713 1559.984238 0.162454 -0.890134 0.075102 9 23 0.144D-03 0.332D-03 -603.13900883 1559.972615 0.194562 -0.881968 0.045541 9 24 0.279D-03 0.328D-03 -603.13585015 1559.887855 0.258232 -0.934937 -0.003970 9 25 0.378D-03 0.309D-03 -603.13319013 1559.884249 0.334156 -0.911718 -0.068176 9 26 0.376D-03 0.267D-03 -603.13276061 1559.873954 0.452429 -0.828615 -0.179455 9 27 0.503D-03 0.102D-03 -603.13273607 1559.890235 0.477956 -0.800985 -0.198329 9 28 0.204D-03 0.811D-04 -603.13261385 1559.890392 0.507793 -0.777075 -0.218026 9 29 0.234D-03 0.715D-04 -603.13274587 1559.904401 0.542206 -0.744568 -0.247662 9 30 0.153D-03 0.197D-04 -603.13282017 1559.907091 0.540347 -0.745193 -0.245079 9 31 0.619D-04 0.183D-04 -603.13288953 1559.908447 0.541018 -0.743609 -0.244297 9 32 0.558D-04 0.181D-04 -603.13281012 1559.904263 0.542512 -0.745974 -0.246769 9 33 0.628D-04 0.169D-04 -603.13268439 1559.902093 0.549539 -0.746550 -0.255348 9 34 0.116D-03 0.134D-04 -603.13257105 1559.893523 0.553946 -0.750527 -0.262259 9 35 0.144D-03 0.110D-04 -603.13250641 1559.892267 0.555116 -0.753678 -0.266335 9 36 0.125D-03 0.973D-05 -603.13247224 1559.890753 0.551128 -0.758148 -0.265527 9 37 0.117D-03 0.560D-05 -603.13246425 1559.890192 0.546830 -0.760118 -0.263663 9 38 0.782D-04 0.260D-05 -603.13246422 1559.890075 0.545441 -0.760053 -0.262963 9 39 0.182D-04 0.738D-06 -603.13246425 1559.889659 0.545280 -0.759870 -0.262914 9 40 0.408D-05 0.542D-06 -603.13246426 1559.890033 0.545206 -0.759657 -0.262842 0 Final alpha occupancy: 39 Final beta occupancy: 38 !RHF STATE 1.1 Energy -603.132464259756 Nuclear energy 548.32679444 One-electron energy -1931.40427496 Two-electron energy 779.94501626 Virial quotient -1.00146609 !RHF STATE 1.1 Dipole moment 0.54520626 -0.75965674 -0.26284228 Dipole moment /Debye 1.38568533 -1.93072839 -0.66803469 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.507614 -20.451198 -20.438554 -20.428132 -20.374327 -20.372583 -11.286427 -11.214666 -11.214398 -11.169082 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.348640 -1.273742 -1.246094 -1.224800 -1.196468 -1.150469 -0.910543 -0.784466 -0.655740 -0.631555 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.602583 -0.562737 -0.550897 -0.537181 -0.516288 -0.499922 -0.483212 -0.471414 -0.433832 -0.422146 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.414126 -0.358629 -0.351053 -0.331159 -0.309616 -0.292016 -0.277041 -0.273391 -0.380943 0.157110 41.1 0.164868 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5763.38 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 3 3.70 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 3011.70 2738.48 273.12 REAL TIME * 3958.84 SEC DISK USED * 29.07 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008 Density fitting integral evaluation by F. R. Manby, 2003,2007 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 792 Basis set AUG-CC-PVDZ/JKFIT generated. Number of basis functions: 988 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 812 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.54D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 28 ( 28 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 297 ( 297 ) ::: For full I/O caching in triples, increase memory by640516280 words to1340.8 Mword Number of N-1 electron functions: 57 Number of N-2 electron functions: 1596 Number of singly external CSFs: 16986 Number of doubly external CSFs: 107045176 Total number of CSFs: 107062162 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU:1438.25 sec, npass= 1 Memory used: 651.32 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6 Geminal optimization for beta= 1.0000 Weight function: m=0, omega= 1.4646 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 2 iterations. Final gradient= 8.00D-16, Step= 4.26D-06, Delta= 1.28D-09 Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328 Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 336 RI(R)-basis AUG-CC-PVDZ/JKFIT loaded. Number of functions: 988 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 792 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 597.54 sec Construction of ABS: Pseudo-inverse stability 3.13E-08 Smallest eigenvalue of S 4.63E-07 (threshold= 1.00E-08) Ratio eigmin/eigmax 8.15E-09 (threshold= 1.00E-09) Smallest eigenvalue of S kept 4.63E-07 (threshold= 4.63E-07, 0 functions deleted, 988 kept) Construction of CABS: Pseudo-inverse stability 3.09E-07 Smallest eigenvalue of S 1.26E-08 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.26E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.26E-08 (threshold= 1.26E-08, 0 functions deleted, 988 kept) CPU time for basis constructions 19.34 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 19.78 sec TOTAL ALPHA BETA Singles Contributions MO -0.006634256 -0.003208065 -0.003426192 Singles Contributions CABS -0.051068930 -0.026307786 -0.024761144 Pure DF-RHF relaxation -0.050906844 CPU time for singles 68.24 sec AO(A)-basis ORBITAL loaded. Number of functions: 336 RI(R)-basis AUG-CC-PVDZ/JKFIT loaded. Number of functions: 988 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 812 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 13566.21 sec Multipassing in F12-Matrix calculation: NPASS = 2 NLHS = 421 CPU time for F12 matrices 569.39 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.56689232 -2.35078725 -605.53415835 -2.4017E+00 5.62E-01 15.81 1 1 1 0 0 2 1.56687387 -2.34919589 -605.53256699 1.5914E-03 1.96E-04 157.74 0 0 0 1 1 3 1.56739314 -2.34960808 -605.53297919 -4.1220E-04 1.28E-06 302.99 0 0 0 2 2 4 1.56741051 -2.34960990 -605.53298101 -1.8200E-06 4.37E-09 451.28 0 0 0 3 3 5 1.56741170 -2.34960991 -605.53298102 -6.4013E-09 2.06E-11 602.88 0 0 0 4 4 --- Continuing with F12/conv. amplitude coupling turned on. 6 1.57013115 -2.35999475 -605.54336586 -1.0385E-02 3.91E-04 756.68 1 1 1 1 1 7 1.57012780 -2.35999525 -605.54336635 -4.9560E-07 9.30E-09 913.27 1 1 1 2 2 CPU time for iterative RMP2-F12 913.27 sec DF-RMP2-F12 doubles corrections: -------------------------------- Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.417290881 -0.362386049 -0.028615388 -0.026289443 RMP2-F12/3*C(FIX) -0.406905541 -0.355376766 -0.026874316 -0.024654459 RMP2-F12/3*C(DX) -0.409483545 -0.357886470 -0.026910363 -0.024686712 RMP2-F12/3*C(FIX,DX) -0.434670290 -0.384034276 -0.026432169 -0.024203846 DF-RMP2-F12 doubles energies: ----------------------------- Approx. TOTAL A-B A-A B-B RMP2 -1.936070114 -1.399574869 -0.262624930 -0.273870315 RMP2-F12/3C(FIX) -2.353360994 -1.761960918 -0.291240318 -0.300159758 RMP2-F12/3*C(FIX) -2.342975655 -1.754951635 -0.289499246 -0.298524774 RMP2-F12/3*C(DX) -2.345553659 -1.757461339 -0.289535293 -0.298557027 RMP2-F12/3*C(FIX,DX) -2.370740403 -1.783609144 -0.289057098 -0.298074161 Reference energy -603.132464259764 CABS relaxation correction to RHF -0.050906844294 New reference energy -603.183371104057 RMP2-F12 singles (MO) energy -0.006634256237 RMP2-F12 pair energy -2.353360994233 RMP2-F12 correlation energy -2.359995250470 RMP2-F12/3C(FIX) energy -605.543366354527 Starting RMP2 calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.56024365 -1.93564393 -605.06810819 -1.93564393 -0.00642720 0.48D-04 0.27D-02 1 1 17398.74 2 1.56696310 -1.94257565 -605.07503991 -0.00693172 -0.00002450 0.13D-05 0.16D-04 2 2 17546.28 3 1.56735131 -1.94275700 -605.07522126 -0.00018136 -0.00000020 0.85D-07 0.10D-06 3 3 17696.98 4 1.56736055 -1.94275600 -605.07522026 0.00000101 -0.00000001 0.84D-08 0.34D-09 4 4 17851.00 Norm of t1 vector: 0.07202276 S-energy: -0.00663407 T1 diagnostic: 0.00049292 Norm of t2 vector: 0.74978215 P-energy: -1.93612193 Alpha-Beta: -1.40074190 Alpha-Alpha: -0.26204669 Beta-Beta: -0.27333333 Spin contamination 0.00118311 Reference energy -603.183371104055 RHF-RMP2 correlation energy -1.942755998318 !RHF-RMP2 energy -605.126127102373 Starting UCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49637525 -1.82345408 -604.95591834 -1.82345408 -0.05988078 0.17D-01 0.94D-02 0 0 45902.45 2 1.54199964 -1.87476427 -605.00722853 -0.05131018 -0.00620851 0.72D-03 0.21D-02 1 1 73947.83 3 1.55649641 -1.87571445 -605.00817871 -0.00095019 -0.00158275 0.13D-02 0.21D-03 2 2102083.76 4 1.57532373 -1.88313991 -605.01560417 -0.00742545 -0.00043099 0.44D-03 0.65D-04 3 3130225.42 5 1.58808203 -1.88497120 -605.01743546 -0.00183129 -0.00031366 0.49D-03 0.25D-04 4 4158365.81 6 1.59418276 -1.88523869 -605.01770295 -0.00026749 -0.00028770 0.45D-03 0.23D-04 5 5186509.09 7 1.59785579 -1.88538047 -605.01784473 -0.00014178 -0.00028927 0.45D-03 0.22D-04 6 6214666.49 8 1.58481035 -1.88494046 -605.01740472 0.00044002 -0.00027501 0.42D-03 0.23D-04 6 1242824.86 9 1.57814986 -1.88482133 -605.01728559 0.00011912 -0.00021694 0.34D-03 0.19D-04 6 2270978.98 10 1.58425907 -1.88410627 -605.01657053 0.00071506 -0.00019236 0.29D-03 0.22D-04 6 3299136.12 11 1.63455990 -1.88409700 -605.01656126 0.00000927 -0.00010866 0.14D-03 0.16D-04 6 4327286.88 12 1.65481821 -1.88294653 -605.01541079 0.00115047 -0.00006228 0.84D-04 0.11D-04 6 2355453.15 13 1.69419416 -1.88396232 -605.01642658 -0.00101579 -0.00004576 0.65D-04 0.62D-05 6 4383610.09 14 1.70808642 -1.88331101 -605.01577527 0.00065131 -0.00001748 0.21D-04 0.31D-05 6 3411799.20 15 1.71430464 -1.88349670 -605.01596096 -0.00018569 -0.00001349 0.17D-04 0.20D-05 6 4440113.61 16 1.71882340 -1.88372135 -605.01618561 -0.00022465 -0.00000635 0.68D-05 0.15D-05 6 2468329.56 17 1.73158058 -1.88396874 -605.01643300 -0.00024740 -0.00000256 0.22D-05 0.74D-06 6 3496377.33 18 1.74019683 -1.88399259 -605.01645685 -0.00002384 -0.00000104 0.11D-05 0.21D-06 6 5524423.41 19 1.73899679 -1.88390010 -605.01636436 0.00009249 -0.00000095 0.86D-06 0.27D-06 6 3552469.33 20 1.73754064 -1.88380873 -605.01627299 0.00009137 -0.00000047 0.54D-06 0.93D-07 6 6580545.78 21 1.73737358 -1.88383949 -605.01630375 -0.00003077 -0.00000025 0.29D-06 0.38D-07 6 1608707.43 22 1.73638933 -1.88384153 -605.01630579 -0.00000203 -0.00000018 0.23D-06 0.22D-07 6 6636863.19 23 1.73599111 -1.88384992 -605.01631418 -0.00000839 -0.00000015 0.19D-06 0.19D-07 6 2665037.01 24 1.73551764 -1.88385113 -605.01631539 -0.00000121 -0.00000013 0.18D-06 0.16D-07 6 4693206.56 25 1.73537099 -1.88385221 -605.01631647 -0.00000107 -0.00000013 0.18D-06 0.15D-07 6 3721377.39 26 1.73533025 -1.88385194 -605.01631620 0.00000027 -0.00000013 0.18D-06 0.14D-07 6 5749542.95 27 1.73536932 -1.88385184 -605.01631610 0.00000010 -0.00000013 0.18D-06 0.14D-07 6 1777702.81 28 1.73562968 -1.88385105 -605.01631531 0.00000079 -0.00000013 0.17D-06 0.14D-07 6 6805865.34 29 1.73584051 -1.88385085 -605.01631511 0.00000021 -0.00000012 0.17D-06 0.14D-07 6 4834090.09 30 1.73679467 -1.88385020 -605.01631446 0.00000064 -0.00000012 0.16D-06 0.14D-07 6 5862387.38 31 1.73728294 -1.88384934 -605.01631360 0.00000087 -0.00000012 0.16D-06 0.13D-07 6 2890701.48 32 1.73729146 -1.88384928 -605.01631354 0.00000005 -0.00000012 0.16D-06 0.13D-07 6 1918997.74 33 1.73689688 -1.88385200 -605.01631626 -0.00000272 -0.00000011 0.15D-06 0.13D-07 6 3947297.21 34 1.73685006 -1.88385347 -605.01631773 -0.00000147 -0.00000010 0.13D-06 0.14D-07 6 5975600.85 35 1.73660516 -1.88385496 -605.01631922 -0.00000148 -0.00000009 0.11D-06 0.13D-07 6 2********* 36 1.73659174 -1.88385709 -605.01632135 -0.00000214 -0.00000006 0.77D-07 0.85D-08 6 5********* 37 1.73662777 -1.88385632 -605.01632058 0.00000077 -0.00000004 0.52D-07 0.71D-08 6 2********* 38 1.73689937 -1.88385476 -605.01631902 0.00000156 -0.00000003 0.37D-07 0.57D-08 6 5********* 39 1.73685687 -1.88385388 -605.01631814 0.00000088 -0.00000002 0.25D-07 0.52D-08 6 2********* Norm of t1 vector: 0.43705456 S-energy: -0.00554991 T1 diagnostic: 0.04047386 D1 diagnostic: 0.26527590 Norm of t2 vector: 0.73880997 P-energy: -1.87830397 Alpha-Beta: -1.41384661 Alpha-Alpha: -0.22857250 Beta-Beta: -0.23588486 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Alpha-Alpha] 23 1 14 -0.07086755 I SYM. A A T(IA) [Beta-Beta] 16 1 14 -0.05463565 23 1 14 -0.06408211 24 1 1 0.28258312 25 1 1 0.22784120 27 1 1 -0.06623271 ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS ir12= 257 ir12= 257 ?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION. Spin contamination 0.00383679 RESULTS ======= Reference energy -603.132464259761 CABS relaxation correction to RHF -0.050906844294 New reference energy -603.183371104055 F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15 UCCSD-F12a singles energy -0.005549913164 UCCSD-F12a pair energy -2.283984274616 UCCSD-F12a correlation energy -2.289534187780 !RHF-UCCSD-F12a energy -605.472905291835 F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15 UCCSD-F12b singles energy -0.005549913164 UCCSD-F12b pair energy -1.994765144633 UCCSD-F12b correlation energy -2.000315057797 !RHF-UCCSD-F12b energy -605.183686161852 Program statistics: Available memory in ccsd: 699992882 Min. memory needed in ccsd: 294225751 Max. memory used in ccsd: 433166099 Max. memory used in cckext: 271429390 (41 integral passes) Max. memory used in cckint: 651323414 ( 1 integral passes) ? Error ? No convergence. This error exit can be avoided using the NOCHECK option ? The problem occurs in ccsd GLOBAL ERROR fehler on processor 0 0:0:fehler:: 1 (rank:0 hostname:watson-crick-01 pid:27767):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 0: ARMCI aborting 0 (0). tmp = /home/tonner/pdir//home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe.p Creating: host=watson-crick-01, user=tonner, file=/home/figgen/molpro/binary/bin/molprop_2009_1_Linux_x86_64_i8.exe, port=34885