Primary working directories : /scratch/8210010 Secondary working directories : /scratch/8210010 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/ss/p-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/ss/p-via-16ooh-15/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node146.cluster 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.1816122268 2.7489690329 -0.128760622 C -0.7222090109 2.1730007624 0.0660257248 H -0.8640388903 2.1051961355 1.1432461524 H -1.5722460875 2.7009814799 -0.3623688859 C -0.6155815737 0.7895461378 -0.5492302556 H -0.4578276232 0.8624822261 -1.6289760949 C 0.5373718816 -0.0277059902 0.0413009435 H 0.4049916377 -0.1382813107 1.1232497589 C 1.8610939962 0.5786471555 -0.2469546377 H 1.9607601512 1.1981765897 -1.1293654998 C 3.075353865 0.1435730697 0.4806151825 H 3.440703129 -0.8164880779 0.0960918412 H 2.8699132325 -0.0064570575 1.5427528761 H 3.885386189 0.8646170717 0.3791162428 O -1.8531856386 0.0858766968 -0.49510997 O -2.2369265422 -0.0916708701 0.86452081 H -1.8017745612 -0.9313148972 1.0731603582 O 0.6005053765 -1.3522275151 -0.5200874512 O -0.4106911451 -2.1775841485 0.0661405471 H -1.0857836127 -2.1550144908 -0.6226250204 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.00 sec, 513 directives. Default parameters read. Elapsed time= 0.23 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node146.cluster(x86_64) 64 bit mpp version DATE: 27-Nov-17 TIME: 09:58:33 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 0.343197371 5.194798616 -0.243322312 2 C 6.00 -1.364777240 4.106376324 0.124770538 3 H 1.00 -1.632796870 3.978244149 2.160422129 4 H 1.00 -2.971114517 5.104115283 -0.684777953 5 C 6.00 -1.163280586 1.492025969 -1.037894766 6 H 1.00 -0.865168823 1.629855201 -3.078318694 7 C 6.00 1.015485687 -0.052356734 0.078047472 8 H 1.00 0.765323281 -0.261313806 2.122634422 9 C 6.00 3.516957958 1.093484651 -0.466676632 10 H 1.00 3.705299695 2.264225612 -2.134191497 11 C 6.00 5.811576562 0.271313782 0.908231070 12 H 1.00 6.501986613 -1.542938857 0.181587263 13 H 1.00 5.423350030 -0.012202070 2.915380424 14 H 1.00 7.342315812 1.633889474 0.716425871 15 O 8.00 -3.502013328 0.162283438 -0.935622248 16 O 8.00 -4.227178541 -0.173232839 1.633707566 17 H 1.00 -3.404860471 -1.759930098 2.027979172 18 O 8.00 1.134790702 -2.555339671 -0.982822847 19 O 8.00 -0.776093789 -4.115037669 0.124987520 20 H 1.00 -2.051833666 -4.072387197 -1.176590771 Bond lengths in Bohr (Angstrom) 1-2 2.058478249 2-3 2.057214082 2-4 2.056981097 2-5 2.868312970 5-6 2.066687525 ( 1.089299775) ( 1.088630806) ( 1.088507516) ( 1.517845852) ( 1.093643936) 5- 7 2.894385510 5-15 2.692275191 7- 8 2.070405777 7- 9 2.804824477 7-18 2.721140038 ( 1.531642846) ( 1.424690671) ( 1.095611551) ( 1.484249189) ( 1.439965290) 9-10 2.046145848 9-11 2.798501504 11-12 2.072725234 11-13 2.063916086 11-14 2.058291623 ( 1.082773749) ( 1.480903215) ( 1.096838954) ( 1.092177354) ( 1.089201016) 15-16 2.690704639 16-17 1.830099806 18-19 2.703956581 19-20 1.823029716 ( 1.423859571) ( 0.968447107) ( 1.430872197) ( 0.964705777) Bond angles 1-2-3 108.54054870 1-2-4 108.72967563 1-2-5 110.55851283 2-5-6 110.45943214 2- 5- 7 112.51542704 2- 5-15 111.94749417 3- 2- 4 108.53639490 3- 2- 5 110.70044807 4- 2- 5 109.72055578 5- 7- 8 110.09904761 5- 7- 9 112.23980939 5- 7-18 111.93112210 5-15-16 109.38889397 6- 5- 7 107.91809483 6- 5-15 101.28842961 7- 5-15 112.06881215 7- 9-10 118.30136608 7- 9-11 121.05290495 7-18-19 109.86866931 8- 7- 9 109.92429584 8- 7-18 107.30534341 9- 7-18 105.12680987 9-11-12 110.97950830 9-11-13 111.34066759 9-11-14 111.68595567 10- 9-11 119.53873141 12-11-13 106.46020387 12-11-14 107.40077503 13-11-14 108.75066724 15-16-17 101.11223989 18-19-20 100.86735547 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.34986426 Eigenvalues of metric 1 0.205E+00 0.212E+00 0.230E+00 0.269E+00 0.291E+00 0.341E+00 0.352E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 67.9%) Node minimum: 0.786 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1398089. AND WROTE 158218. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.10 SEC SORT2 READ 1117073. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.43 0.33 REAL TIME * 1.66 SEC DISK USED * 33.63 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.55814652 1382.148234 0.97992 0.63624 -0.06391 0 start 2 0.000D+00 0.783D-02 -488.64468169 1378.487900 0.61760 0.37049 -0.05438 1 diag,B 3 0.121D-01 0.246D-02 -488.65678781 1377.041616 0.49239 0.34440 -0.05289 2 diag,B 4 0.479D-02 0.648D-03 -488.65793876 1376.831583 0.46932 0.35868 -0.06378 3 diag,B 5 0.142D-02 0.162D-03 -488.65803579 1376.846728 0.46703 0.36914 -0.06391 4 diag,B 6 0.351D-03 0.434D-04 -488.65804345 1376.845361 0.46591 0.37104 -0.06356 5 diag,B 7 0.999D-04 0.128D-04 -488.65804407 1376.842658 0.46543 0.37135 -0.06319 6 fixocc 8 0.353D-04 0.436D-05 -488.65804414 1376.842925 0.46541 0.37151 -0.06305 7 diag,B 9 0.145D-04 0.125D-05 -488.65804415 1376.842988 0.46544 0.37155 -0.06302 8 diag,B 10 0.438D-05 0.371D-06 -488.65804415 1376.842965 0.46544 0.37154 -0.06302 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.658044148864 Nuclear energy 510.34986426 One-electron energy -1687.42939114 Two-electron energy 688.42148273 Virial quotient -1.00859290 !RHF STATE 1.1 Dipole moment 0.46544358 0.37154416 -0.06301988 Dipole moment /Debye 1.18296209 0.94430921 -0.16017007 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.319191 -20.318257 -20.315969 -20.307904 -11.115105 -11.114786 -11.051127 -11.050274 -11.021191 -1.419572 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.399787 -1.173081 -1.140332 -1.010986 -0.972379 -0.890113 -0.786189 -0.745193 -0.645142 -0.624476 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.618536 -0.596574 -0.569185 -0.544867 -0.528391 -0.516064 -0.512290 -0.509602 -0.497449 -0.485557 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.445559 -0.431943 -0.385471 -0.371973 -0.361451 -0.330726 -0.333032 0.453010 0.467331 HOMO 37.1 -0.333032 = -9.0623eV LUMO 38.1 0.453010 = 12.3270eV LUMO-HOMO 0.786042 = 21.3893eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.55 0.11 0.33 REAL TIME * 2.17 SEC DISK USED * 97.86 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 0.343197371 5.194798616 -0.243322312 2 C 6.00 -1.364777240 4.106376324 0.124770538 3 H 1.00 -1.632796870 3.978244149 2.160422129 4 H 1.00 -2.971114517 5.104115283 -0.684777953 5 C 6.00 -1.163280586 1.492025969 -1.037894766 6 H 1.00 -0.865168823 1.629855201 -3.078318694 7 C 6.00 1.015485687 -0.052356734 0.078047472 8 H 1.00 0.765323281 -0.261313806 2.122634422 9 C 6.00 3.516957958 1.093484651 -0.466676632 10 H 1.00 3.705299695 2.264225612 -2.134191497 11 C 6.00 5.811576562 0.271313782 0.908231070 12 H 1.00 6.501986613 -1.542938857 0.181587263 13 H 1.00 5.423350030 -0.012202070 2.915380424 14 H 1.00 7.342315812 1.633889474 0.716425871 15 O 8.00 -3.502013328 0.162283438 -0.935622248 16 O 8.00 -4.227178541 -0.173232839 1.633707566 17 H 1.00 -3.404860471 -1.759930098 2.027979172 18 O 8.00 1.134790702 -2.555339671 -0.982822847 19 O 8.00 -0.776093789 -4.115037669 0.124987520 20 H 1.00 -2.051833666 -4.072387197 -1.176590771 Bond lengths in Bohr (Angstrom) 1-2 2.058478249 2-3 2.057214082 2-4 2.056981097 2-5 2.868312970 5-6 2.066687525 ( 1.089299775) ( 1.088630806) ( 1.088507516) ( 1.517845852) ( 1.093643936) 5- 7 2.894385510 5-15 2.692275191 7- 8 2.070405777 7- 9 2.804824477 7-18 2.721140038 ( 1.531642846) ( 1.424690671) ( 1.095611551) ( 1.484249189) ( 1.439965290) 9-10 2.046145848 9-11 2.798501504 11-12 2.072725234 11-13 2.063916086 11-14 2.058291623 ( 1.082773749) ( 1.480903215) ( 1.096838954) ( 1.092177354) ( 1.089201016) 15-16 2.690704639 16-17 1.830099806 18-19 2.703956581 19-20 1.823029716 ( 1.423859571) ( 0.968447107) ( 1.430872197) ( 0.964705777) Bond angles 1-2-3 108.54054870 1-2-4 108.72967563 1-2-5 110.55851283 2-5-6 110.45943214 2- 5- 7 112.51542704 2- 5-15 111.94749417 3- 2- 4 108.53639490 3- 2- 5 110.70044807 4- 2- 5 109.72055578 5- 7- 8 110.09904761 5- 7- 9 112.23980939 5- 7-18 111.93112210 5-15-16 109.38889397 6- 5- 7 107.91809483 6- 5-15 101.28842961 7- 5-15 112.06881215 7- 9-10 118.30136608 7- 9-11 121.05290495 7-18-19 109.86866931 8- 7- 9 109.92429584 8- 7-18 107.30534341 9- 7-18 105.12680987 9-11-12 110.97950830 9-11-13 111.34066759 9-11-14 111.68595567 10- 9-11 119.53873141 12-11-13 106.46020387 12-11-14 107.40077503 13-11-14 108.75066724 15-16-17 101.11223989 18-19-20 100.86735547 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.34986426 Eigenvalues of metric 1 0.170E-02 0.280E-02 0.348E-02 0.603E-02 0.876E-02 0.107E-01 0.120E-01 0.126E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 461.373 MB (compressed) written to integral file ( 43.5%) Node minimum: 37.749 MB, node maximum: 79.167 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 132324593. AND WROTE 16744431. INTEGRALS IN 49 RECORDS. CPU TIME: 2.19 SEC, REAL TIME: 5.30 SEC SORT2 READ 116028599. AND WROTE 135655156. INTEGRALS IN 1946 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.83 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.15 3.61 0.11 0.33 REAL TIME * 10.80 SEC DISK USED * 1.95 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999830 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999828 <10.1|10.1> = 0.999677 <11.1|11.1> = 0.999656 <12.1|12.1> = 0.999680 <13.1|13.1> = 0.999595 <14.1|14.1> = 0.999782 <15.1|15.1> = 0.999818 <16.1|16.1> = 0.999713 <17.1|17.1> = 0.999488 <18.1|18.1> = 0.999553 <19.1|19.1> = 0.997980 <20.1|20.1> = 0.998660 <21.1|21.1> = 0.998082 <22.1|22.1> = 0.998201 <23.1|23.1> = 0.998146 <24.1|24.1> = 0.998899 <25.1|25.1> = 0.999204 <26.1|26.1> = 0.998390 <27.1|27.1> = 0.998932 <28.1|28.1> = 0.997982 <29.1|29.1> = 0.997801 <30.1|30.1> = 0.998524 <31.1|31.1> = 0.997904 <32.1|32.1> = 0.997149 <33.1|33.1> = 0.996184 <34.1|34.1> = 0.995986 <35.1|35.1> = 0.995897 <36.1|36.1> = 0.996551 <37.1|37.1> = 0.998219 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.30127542 1383.832582 0.48286 0.43222 -0.02574 0 start 2 0.000D+00 0.128D-01 -494.89503263 1371.757740 0.44748 0.38306 -0.04071 1 diag,B 3 0.210D-01 0.293D-02 -494.95280817 1373.267902 0.56095 0.48188 -0.05890 2 diag,B 4 0.649D-02 0.110D-02 -494.96465324 1372.612848 0.58387 0.46926 -0.06279 3 diag,B 5 0.257D-02 0.424D-03 -494.96739653 1372.714197 0.61877 0.49458 -0.06480 4 diag,B 6 0.122D-02 0.142D-03 -494.96773635 1372.751044 0.63330 0.50126 -0.06706 5 diag,B 7 0.499D-03 0.351D-04 -494.96775444 1372.752366 0.63531 0.50436 -0.06504 6 diag,B 8 0.971D-04 0.139D-04 -494.96775747 1372.755395 0.63675 0.50583 -0.06594 7 orth 9 0.387D-04 0.506D-05 -494.96775791 1372.757996 0.63697 0.50647 -0.06554 8 diag,B 10 0.140D-04 0.209D-05 -494.96775801 1372.757475 0.63708 0.50682 -0.06549 9 diag,B 11 0.626D-05 0.937D-06 -494.96775802 1372.757614 0.63708 0.50685 -0.06546 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.967758023161 Nuclear energy 510.34986426 One-electron energy -1691.69642912 Two-electron energy 686.37880683 Virial quotient -1.00043568 !RHF STATE 1.1 Dipole moment 0.63707818 0.50685429 -0.06546098 Dipole moment /Debye 1.61918516 1.28821073 -0.16637431 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.630133 -20.626918 -20.623960 -20.618781 -11.300533 -11.297447 -11.243376 -11.235323 -11.229629 -1.497904 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.480218 -1.247712 -1.220998 -1.066933 -1.019807 -0.937748 -0.839854 -0.792934 -0.737803 -0.714553 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.684841 -0.678096 -0.654798 -0.621079 -0.590004 -0.579880 -0.563622 -0.558407 -0.554540 -0.545216 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.512541 -0.507381 -0.490473 -0.485196 -0.465834 -0.429643 -0.370658 0.182149 0.188830 HOMO 37.1 -0.370658 = -10.0861eV LUMO 38.1 0.182149 = 4.9565eV LUMO-HOMO 0.552807 = 15.0426eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 6.49 2.34 3.61 0.11 0.33 REAL TIME * 15.86 SEC DISK USED * 1.99 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 0.343197371 5.194798616 -0.243322312 2 C 6.00 -1.364777240 4.106376324 0.124770538 3 H 1.00 -1.632796870 3.978244149 2.160422129 4 H 1.00 -2.971114517 5.104115283 -0.684777953 5 C 6.00 -1.163280586 1.492025969 -1.037894766 6 H 1.00 -0.865168823 1.629855201 -3.078318694 7 C 6.00 1.015485687 -0.052356734 0.078047472 8 H 1.00 0.765323281 -0.261313806 2.122634422 9 C 6.00 3.516957958 1.093484651 -0.466676632 10 H 1.00 3.705299695 2.264225612 -2.134191497 11 C 6.00 5.811576562 0.271313782 0.908231070 12 H 1.00 6.501986613 -1.542938857 0.181587263 13 H 1.00 5.423350030 -0.012202070 2.915380424 14 H 1.00 7.342315812 1.633889474 0.716425871 15 O 8.00 -3.502013328 0.162283438 -0.935622248 16 O 8.00 -4.227178541 -0.173232839 1.633707566 17 H 1.00 -3.404860471 -1.759930098 2.027979172 18 O 8.00 1.134790702 -2.555339671 -0.982822847 19 O 8.00 -0.776093789 -4.115037669 0.124987520 20 H 1.00 -2.051833666 -4.072387197 -1.176590771 Bond lengths in Bohr (Angstrom) 1-2 2.058478249 2-3 2.057214082 2-4 2.056981097 2-5 2.868312970 5-6 2.066687525 ( 1.089299775) ( 1.088630806) ( 1.088507516) ( 1.517845852) ( 1.093643936) 5- 7 2.894385510 5-15 2.692275191 7- 8 2.070405777 7- 9 2.804824477 7-18 2.721140038 ( 1.531642846) ( 1.424690671) ( 1.095611551) ( 1.484249189) ( 1.439965290) 9-10 2.046145848 9-11 2.798501504 11-12 2.072725234 11-13 2.063916086 11-14 2.058291623 ( 1.082773749) ( 1.480903215) ( 1.096838954) ( 1.092177354) ( 1.089201016) 15-16 2.690704639 16-17 1.830099806 18-19 2.703956581 19-20 1.823029716 ( 1.423859571) ( 0.968447107) ( 1.430872197) ( 0.964705777) Bond angles 1-2-3 108.54054870 1-2-4 108.72967563 1-2-5 110.55851283 2-5-6 110.45943214 2- 5- 7 112.51542704 2- 5-15 111.94749417 3- 2- 4 108.53639490 3- 2- 5 110.70044807 4- 2- 5 109.72055578 5- 7- 8 110.09904761 5- 7- 9 112.23980939 5- 7-18 111.93112210 5-15-16 109.38889397 6- 5- 7 107.91809483 6- 5-15 101.28842961 7- 5-15 112.06881215 7- 9-10 118.30136608 7- 9-11 121.05290495 7-18-19 109.86866931 8- 7- 9 109.92429584 8- 7-18 107.30534341 9- 7-18 105.12680987 9-11-12 110.97950830 9-11-13 111.34066759 9-11-14 111.68595567 10- 9-11 119.53873141 12-11-13 106.46020387 12-11-14 107.40077503 13-11-14 108.75066724 15-16-17 101.11223989 18-19-20 100.86735547 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.34986426 Eigenvalues of metric 1 0.284E-04 0.853E-04 0.114E-03 0.209E-03 0.231E-03 0.244E-03 0.306E-03 0.403E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8834.253 MB (compressed) written to integral file ( 43.6%) Node minimum: 709.100 MB, node maximum: 1597.243 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2530942839. AND WROTE 291471147. INTEGRALS IN 840 RECORDS. CPU TIME: 41.61 SEC, REAL TIME: 66.39 SEC SORT2 READ 2017954648. AND WROTE 2330089245. INTEGRALS IN 36092 RECORDS. CPU TIME: 4.62 SEC, REAL TIME: 8.47 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 60.05 53.55 2.34 3.61 0.11 0.33 REAL TIME * 106.46 SEC DISK USED * 34.02 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999962 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999941 <15.1|15.1> = 0.999944 <16.1|16.1> = 0.999946 <17.1|17.1> = 0.999932 <18.1|18.1> = 0.999946 <19.1|19.1> = 0.999899 <20.1|20.1> = 0.999901 <21.1|21.1> = 0.999908 <22.1|22.1> = 0.999894 <23.1|23.1> = 0.999898 <24.1|24.1> = 0.999893 <25.1|25.1> = 0.999888 <26.1|26.1> = 0.999907 <27.1|27.1> = 0.999922 <28.1|28.1> = 0.999903 <29.1|29.1> = 0.999916 <30.1|30.1> = 0.999887 <31.1|31.1> = 0.999887 <32.1|32.1> = 0.999889 <33.1|33.1> = 0.999846 <34.1|34.1> = 0.999842 <35.1|35.1> = 0.999832 <36.1|36.1> = 0.999835 <37.1|37.1> = 0.999861 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.04931841 1372.760432 0.63677 0.51002 -0.06576 0 start 2 0.000D+00 0.303D-02 -495.10057047 1373.326904 0.63253 0.49656 -0.07774 1 diag,B 3 0.867D-02 0.481D-03 -495.10399133 1372.896614 0.63690 0.50489 -0.07834 2 diag,B 4 0.226D-02 0.110D-03 -495.10437670 1372.849997 0.64987 0.52335 -0.08067 3 diag,B 5 0.593D-03 0.343D-04 -495.10442060 1372.774421 0.65626 0.53086 -0.08128 4 diag,B 6 0.180D-03 0.120D-04 -495.10442586 1372.775458 0.66000 0.53527 -0.08097 5 diag,B 7 0.767D-04 0.439D-05 -495.10442651 1372.775908 0.66121 0.53632 -0.08156 6 diag,B 8 0.248D-04 0.196D-05 -495.10442665 1372.776053 0.66175 0.53682 -0.08157 7 orth 9 0.922D-05 0.660D-06 -495.10442667 1372.776331 0.66182 0.53688 -0.08166 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.104426666066 Nuclear energy 510.34986426 One-electron energy -1691.84245662 Two-electron energy 686.38816568 Virial quotient -1.00114232 !RHF STATE 1.1 Dipole moment 0.66181702 0.53687963 -0.08165853 Dipole moment /Debye 1.68206090 1.36452253 -0.20754169 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.630961 -20.629774 -20.626187 -20.620399 -11.301081 -11.297974 -11.242154 -11.229115 -11.223745 -1.498765 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481356 -1.248894 -1.222452 -1.067201 -1.019955 -0.938363 -0.841109 -0.794578 -0.741690 -0.718340 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687995 -0.681291 -0.658347 -0.625787 -0.593853 -0.582343 -0.565673 -0.560802 -0.556507 -0.547803 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.515403 -0.510027 -0.494560 -0.489653 -0.469718 -0.433425 -0.371709 0.044793 0.052469 HOMO 37.1 -0.371709 = -10.1147eV LUMO 38.1 0.044793 = 1.2189eV LUMO-HOMO 0.416502 = 11.3336eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 97.54 37.48 53.55 2.34 3.61 0.11 0.33 REAL TIME * 153.41 SEC DISK USED * 34.16 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 233.40 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 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 14.87 sec Construction of ABS: Pseudo-inverse stability 1.88E-10 Smallest eigenvalue of S 2.01E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.35E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.01E-05 (threshold= 2.01E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.85E-10 Smallest eigenvalue of S 1.44E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.44E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.44E-06 (threshold= 1.44E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.34 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.38 sec TOTAL ALPHA BETA Singles Contributions MO -0.002785868 -0.001408564 -0.001377304 Singles Contributions CABS -0.021637333 -0.010807854 -0.010829479 Pure DF-RHF relaxation -0.021531082 CPU time for singles 6.83 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 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 221.30 sec CPU time for F12 matrices 206.40 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 1.47888947 -2.00443257 -497.13039032 -2.0260E+00 4.77E-01 9.79 1 1 1 0 0 2 1.47903592 -2.00459229 -497.13055004 -1.5971E-04 8.27E-05 53.21 0 0 0 1 1 3 1.47920696 -2.00478289 -497.13074064 -1.9060E-04 3.77E-07 105.79 0 0 0 2 2 4 1.47920871 -2.00478363 -497.13074138 -7.4096E-07 1.54E-09 166.78 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.48231665 -2.01492372 -497.14088146 -1.0141E-02 4.62E-04 219.47 1 1 1 1 1 6 1.48231484 -2.01492379 -497.14088153 -6.9860E-08 1.19E-08 281.52 1 1 1 2 2 7 1.48231508 -2.01492383 -497.14088158 -4.7245E-08 2.72E-11 356.18 1 1 1 3 3 CPU time for iterative RMP2-F12 356.18 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349621353 -0.304793413 -0.023326521 -0.021501418 RMP2-F12/3*C(FIX) -0.339481149 -0.297620156 -0.021781408 -0.020079585 RMP2-F12/3*C(DX) -0.344236838 -0.302237539 -0.021856767 -0.020142532 RMP2-F12/3*C(FIX,DX) -0.379841737 -0.336440922 -0.022494865 -0.020905949 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.662516612 -1.242376150 -0.217175615 -0.202964847 RMP2-F12/3C(FIX) -2.012137965 -1.547169563 -0.240502136 -0.224466266 RMP2-F12/3*C(FIX) -2.001997761 -1.539996306 -0.238957022 -0.223044433 RMP2-F12/3*C(DX) -2.006753450 -1.544613689 -0.239032382 -0.223107379 RMP2-F12/3*C(FIX,DX) -2.042358349 -1.578817072 -0.239670480 -0.223870797 Reference energy -495.104426666065 CABS relaxation correction to RHF -0.021531081977 New reference energy -495.125957748042 RMP2-F12 singles (MO) energy -0.002785868342 RMP2-F12 pair energy -2.012137964538 RMP2-F12 correlation energy -2.014923832880 RMP2-F12/3C(FIX) energy -497.140881580922 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47431583 -1.65979805 -496.76422472 -1.65979805 -0.00534860 0.97D-05 0.19D-02 1 1 1132.66 2 1.47886194 -1.66552055 -496.76994721 -0.00572250 -0.00000499 0.14D-06 0.22D-05 2 2 1191.51 3 1.47895574 -1.66558669 -496.77001335 -0.00006614 -0.00000001 0.37D-08 0.54D-08 3 3 1257.86 4 1.47895637 -1.66558653 -496.77001320 0.00000016 0.00000000 0.68D-10 0.19D-10 4 4 1290.84 Norm of t1 vector: 0.03475221 S-energy: -0.00232570 T1 diagnostic: 0.00021262 Norm of t2 vector: 0.69119364 P-energy: -1.66326083 Alpha-Beta: -1.24387804 Alpha-Alpha: -0.21686387 Beta-Beta: -0.20251892 Spin contamination 0.00000000 Reference energy -495.125957748040 RHF-RMP2 correlation energy -1.665586530675 !RHF-RMP2 energy -496.791544278715 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47101189 -1.63486792 -496.73929459 -1.63486792 -0.04575012 0.76D-02 0.80D-02 1 1 2442.97 2 1.50753890 -1.67533377 -496.77976044 -0.04046585 -0.00382869 0.32D-03 0.12D-02 2 2 3790.49 3 1.52294749 -1.68438238 -496.78880905 -0.00904861 -0.00038875 0.15D-03 0.80D-04 3 3 5135.57 4 1.52923795 -1.68734256 -496.79176922 -0.00296018 -0.00004722 0.17D-04 0.11D-04 4 4 6579.25 5 1.53083581 -1.68759009 -496.79201675 -0.00024753 -0.00001002 0.75D-05 0.13D-05 5 5 7974.74 6 1.53155028 -1.68768058 -496.79210724 -0.00009049 -0.00000183 0.11D-05 0.33D-06 6 6 9364.14 7 1.53183589 -1.68771940 -496.79214607 -0.00003883 -0.00000035 0.25D-06 0.54D-07 6 1 11012.03 8 1.53190471 -1.68771805 -496.79214472 0.00000135 -0.00000008 0.40D-07 0.16D-07 6 3 12170.96 9 1.53194750 -1.68772943 -496.79215610 -0.00001138 -0.00000002 0.13D-07 0.26D-08 6 2 13705.97 10 1.53195101 -1.68772909 -496.79215576 0.00000034 0.00000000 0.26D-08 0.75D-09 6 4 14854.39 Norm of t1 vector: 0.14065452 S-energy: -0.00290897 T1 diagnostic: 0.01265934 D1 diagnostic: 0.03371215 Norm of t2 vector: 0.71565866 P-energy: -1.68482012 Alpha-Beta: -1.30771072 Alpha-Alpha: -0.19552549 Beta-Beta: -0.18158391 Spin contamination 0.00000000 Memory could be reduced to 1909.39 Mwords without degradation in triples RESULTS ======= Reference energy -495.104426666063 CABS relaxation correction to RHF -0.021531081977 New reference energy -495.125957748040 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002908974271 RCCSD-F12a pair energy -2.023015991330 RCCSD-F12a correlation energy -2.025924965601 Triples (T) contribution -0.067921619873 Total correlation energy -2.093846585473 RHF-RCCSD-F12a energy -497.151882713641 RHF-RCCSD[T]-F12a energy -497.222462240801 RHF-RCCSD-T-F12a energy -497.218668178308 !RHF-RCCSD(T)-F12a energy -497.219804333513 Program statistics: Available memory in ccsd: 2859993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (10 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 47337.29 47239.74 37.48 53.55 2.34 3.61 0.11 0.33 REAL TIME * 54177.35 SEC DISK USED * 144.72 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.21980433 -495.10442667 -494.96775802 -488.65804415 ********************************************************************************************************************************** Variable memory released