Primary working directories : /scratch/8072719 Secondary working directories : /scratch/8072719 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/r/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 node346.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 2.3991341129 -2.0152334576 1.0566122838 C 2.4973579948 -1.0439694222 0.5709971487 H 2.6378673439 -0.284568331 1.3383348294 H 3.3795142129 -1.060933729 -0.0663833224 C 1.2601571802 -0.7417508826 -0.2534276965 H 1.1524005751 -1.4922361993 -1.0427939033 C -0.0103340824 -0.7096828825 0.5955372988 H 0.1148143513 0.042361047 1.3741050435 H -0.1253810417 -1.6703495907 1.0989420704 C -1.2577483541 -0.3891580146 -0.2261805377 H -0.9679885601 0.010061082 -1.1981051516 C -2.2235399105 -1.5405325678 -0.3749887375 H -2.566759694 -1.8861637254 0.6002015583 H -1.7149082746 -2.3674432932 -0.870066187 H -3.0869033687 -1.2590978048 -0.9751587427 O 1.4002781816 0.446292315 -1.0243677663 O 1.5335446359 1.5623981068 -0.1510299887 H 0.611900344 1.8543744132 -0.066113967 O -2.0239377367 0.6883993338 0.4061030802 O -1.3854709097 1.8178546029 0.4053596875 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.00 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.14 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/node346.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:55:46 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 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 4.533706426 -3.808239326 1.996707843 2 C 6.00 4.719322662 -1.972816298 1.079028233 3 H 1.00 4.984846851 -0.537756211 2.529086300 4 H 1.00 6.386356320 -2.004874191 -0.125446299 5 C 6.00 2.381351953 -1.401706026 -0.478908941 6 H 1.00 2.177721481 -2.819917740 -1.970594889 7 C 6.00 -0.019528586 -1.341106288 1.125402396 8 H 1.00 0.216967680 0.080050777 2.596682208 9 H 1.00 -0.236935831 -3.156503270 2.076699547 10 C 6.00 -2.376799931 -0.735402069 -0.427419273 11 H 1.00 -1.829233277 0.019012690 -2.264090613 12 C 6.00 -4.201881473 -2.911184650 -0.708626016 13 H 1.00 -4.850472867 -3.564332880 1.134216569 14 H 1.00 -3.240706980 -4.473819456 -1.644186810 15 H 1.00 -5.833401961 -2.379350024 -1.842782958 16 O 8.00 2.646142271 0.843370250 -1.935774536 17 O 8.00 2.897979372 2.952504530 -0.285405316 18 H 1.00 1.156324070 3.504259786 -0.124937291 19 O 8.00 -3.824688029 1.300886210 0.767423603 20 O 8.00 -2.618160582 3.435247346 0.766018794 Bond lengths in Bohr (Angstrom) 1-2 2.060428826 2-3 2.057320817 2-4 2.056887897 2-5 2.866956961 5-6 2.068312550 ( 1.090331976) ( 1.088687288) ( 1.088458197) ( 1.517128283) ( 1.094503862) 5- 7 2.888202651 5-16 2.689412345 7- 8 2.059194545 7- 9 2.061043033 7-10 2.887015922 ( 1.528371018) ( 1.423175718) ( 1.089678822) ( 1.090657000) ( 1.527743028) 10-11 2.059692327 10-12 2.853774641 10-19 2.769566644 12-13 2.059937426 12-14 2.059358624 ( 1.089942237) ( 1.510152500) ( 1.465591547) ( 1.090071938) ( 1.089765649) 12-15 2.056944127 16-17 2.689904812 17-18 1.833997558 19-20 2.451776481 ( 1.088487952) ( 1.423436321) ( 0.970509709) ( 1.297424235) Bond angles 1-2-3 108.60688067 1-2-4 108.65903901 1-2-5 110.24360791 2-5-6 109.60955405 2- 5- 7 112.34750169 2- 5-16 112.35662838 3- 2- 4 108.60274394 3- 2- 5 110.44503239 4- 2- 5 110.23170566 5- 7- 8 108.41453312 5- 7- 9 109.00122417 5- 7-10 112.60489980 5-16-17 109.35419489 6- 5- 7 109.46048053 6- 5-16 101.03508285 7- 5-16 111.42170682 7-10-11 109.84048640 7-10-12 114.53349719 7-10-19 110.43034826 8- 7- 9 106.87164346 8- 7-10 109.46792633 9- 7-10 110.29940283 10-12-13 110.79051439 10-12-14 108.95331311 10-12-15 111.37470774 10-19-20 112.49106513 11-10-12 111.18661453 11-10-19 104.73730390 12-10-19 105.58899575 13-12-14 108.22697388 13-12-15 108.99656452 14-12-15 108.41541894 16-17-18 101.57593909 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 508.17601306 Eigenvalues of metric 1 0.201E+00 0.211E+00 0.226E+00 0.268E+00 0.281E+00 0.346E+00 0.351E+00 0.357E+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 ( 67.4%) 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 1402696. AND WROTE 163505. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.06 SEC SORT2 READ 1114042. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.04 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 * 0.40 0.32 REAL TIME * 1.06 SEC DISK USED * 33.61 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 -488.61285689 1374.019260 -0.89096 -2.39283 0.22614 0 start 2 0.000D+00 0.804D-02 -488.70026605 1372.719299 -0.35721 -1.42277 0.11676 1 diag,B 3 0.123D-01 0.267D-02 -488.71373690 1371.858535 -0.34320 -1.21214 0.11743 2 diag,B 4 0.400D-02 0.130D-02 -488.72157136 1371.469197 -0.30969 -1.04155 0.11480 3 diag,B 5 0.318D-02 0.851D-03 -488.72570744 1371.412669 -0.31341 -0.99152 0.12176 4 diag,B 6 0.216D-02 0.613D-03 -488.72937676 1371.337741 -0.32556 -0.95205 0.12791 5 diag,B 7 0.390D-02 0.145D-03 -488.72941941 1371.367830 -0.31303 -0.94614 0.12509 6 fixocc 8 0.300D-03 0.820D-04 -488.72944278 1371.355053 -0.31645 -0.94642 0.12646 7 diag,B 9 0.427D-03 0.277D-04 -488.72944564 1371.361199 -0.31497 -0.94648 0.12641 8 diag,B 10 0.111D-03 0.108D-04 -488.72944666 1371.360445 -0.31503 -0.94643 0.12649 9 orth 11 0.425D-04 0.923D-05 -488.72944806 1371.360929 -0.31481 -0.94626 0.12649 9 diag,B 12 0.492D-04 0.843D-05 -488.72945262 1371.360947 -0.31504 -0.94607 0.12685 9 diag,B 13 0.205D-03 0.556D-05 -488.72945522 1371.362078 -0.31506 -0.94613 0.12719 9 diag,B 14 0.243D-03 0.224D-05 -488.72945540 1371.362126 -0.31510 -0.94622 0.12730 9 diag,B 15 0.699D-04 0.653D-06 -488.72945540 1371.362235 -0.31508 -0.94622 0.12731 9 diag,B 16 0.103D-04 0.204D-06 -488.72945540 1371.362218 -0.31509 -0.94621 0.12731 9 diag,B 17 0.756D-06 0.968D-07 -488.72945540 1371.362211 -0.31509 -0.94621 0.12731 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729455400899 Nuclear energy 508.17601306 One-electron energy -1682.58657395 Two-electron energy 685.68110549 Virial quotient -1.00908276 !RHF STATE 1.1 Dipole moment -0.31509230 -0.94620769 0.12730876 Dipole moment /Debye -0.80083229 -2.40486255 0.32356539 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.358340 -20.350409 -20.307401 -20.297690 -11.122144 -11.112528 -11.065820 -11.063512 -11.046329 -1.472732 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.401592 -1.151839 -1.107368 -1.012793 -0.963946 -0.916995 -0.791367 -0.762865 -0.645568 -0.637052 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.613336 -0.602172 -0.580209 -0.558377 -0.537952 -0.529351 -0.511091 -0.499822 -0.495907 -0.490278 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.454500 -0.434713 -0.423752 -0.368006 -0.355228 -0.335084 -0.468223 0.470783 0.478818 HOMO 37.1 -0.468223 = -12.7410eV LUMO 38.1 0.470783 = 12.8107eV LUMO-HOMO 0.939006 = 25.5517eV ********************************************************************************************************************************** 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 * 0.58 0.18 0.32 REAL TIME * 1.53 SEC DISK USED * 98.01 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 4.533706426 -3.808239326 1.996707843 2 C 6.00 4.719322662 -1.972816298 1.079028233 3 H 1.00 4.984846851 -0.537756211 2.529086300 4 H 1.00 6.386356320 -2.004874191 -0.125446299 5 C 6.00 2.381351953 -1.401706026 -0.478908941 6 H 1.00 2.177721481 -2.819917740 -1.970594889 7 C 6.00 -0.019528586 -1.341106288 1.125402396 8 H 1.00 0.216967680 0.080050777 2.596682208 9 H 1.00 -0.236935831 -3.156503270 2.076699547 10 C 6.00 -2.376799931 -0.735402069 -0.427419273 11 H 1.00 -1.829233277 0.019012690 -2.264090613 12 C 6.00 -4.201881473 -2.911184650 -0.708626016 13 H 1.00 -4.850472867 -3.564332880 1.134216569 14 H 1.00 -3.240706980 -4.473819456 -1.644186810 15 H 1.00 -5.833401961 -2.379350024 -1.842782958 16 O 8.00 2.646142271 0.843370250 -1.935774536 17 O 8.00 2.897979372 2.952504530 -0.285405316 18 H 1.00 1.156324070 3.504259786 -0.124937291 19 O 8.00 -3.824688029 1.300886210 0.767423603 20 O 8.00 -2.618160582 3.435247346 0.766018794 Bond lengths in Bohr (Angstrom) 1-2 2.060428826 2-3 2.057320817 2-4 2.056887897 2-5 2.866956961 5-6 2.068312550 ( 1.090331976) ( 1.088687288) ( 1.088458197) ( 1.517128283) ( 1.094503862) 5- 7 2.888202651 5-16 2.689412345 7- 8 2.059194545 7- 9 2.061043033 7-10 2.887015922 ( 1.528371018) ( 1.423175718) ( 1.089678822) ( 1.090657000) ( 1.527743028) 10-11 2.059692327 10-12 2.853774641 10-19 2.769566644 12-13 2.059937426 12-14 2.059358624 ( 1.089942237) ( 1.510152500) ( 1.465591547) ( 1.090071938) ( 1.089765649) 12-15 2.056944127 16-17 2.689904812 17-18 1.833997558 19-20 2.451776481 ( 1.088487952) ( 1.423436321) ( 0.970509709) ( 1.297424235) Bond angles 1-2-3 108.60688067 1-2-4 108.65903901 1-2-5 110.24360791 2-5-6 109.60955405 2- 5- 7 112.34750169 2- 5-16 112.35662838 3- 2- 4 108.60274394 3- 2- 5 110.44503239 4- 2- 5 110.23170566 5- 7- 8 108.41453312 5- 7- 9 109.00122417 5- 7-10 112.60489980 5-16-17 109.35419489 6- 5- 7 109.46048053 6- 5-16 101.03508285 7- 5-16 111.42170682 7-10-11 109.84048640 7-10-12 114.53349719 7-10-19 110.43034826 8- 7- 9 106.87164346 8- 7-10 109.46792633 9- 7-10 110.29940283 10-12-13 110.79051439 10-12-14 108.95331311 10-12-15 111.37470774 10-19-20 112.49106513 11-10-12 111.18661453 11-10-19 104.73730390 12-10-19 105.58899575 13-12-14 108.22697388 13-12-15 108.99656452 14-12-15 108.41541894 16-17-18 101.57593909 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 508.17601306 Eigenvalues of metric 1 0.190E-02 0.272E-02 0.412E-02 0.655E-02 0.859E-02 0.107E-01 0.117E-01 0.134E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 465.830 MB (compressed) written to integral file ( 43.8%) Node minimum: 63.963 MB, node maximum: 69.206 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 132980113. AND WROTE 16701508. INTEGRALS IN 49 RECORDS. CPU TIME: 1.49 SEC, REAL TIME: 1.91 SEC SORT2 READ 117001092. AND WROTE 135655156. INTEGRALS IN 1799 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.38 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 * 3.72 3.14 0.18 0.32 REAL TIME * 5.41 SEC DISK USED * 1.91 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> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999526 <11.1|11.1> = 0.999666 <12.1|12.1> = 0.999691 <13.1|13.1> = 0.999521 <14.1|14.1> = 0.999715 <15.1|15.1> = 0.999753 <16.1|16.1> = 0.999822 <17.1|17.1> = 0.999454 <18.1|18.1> = 0.999472 <19.1|19.1> = 0.998984 <20.1|20.1> = 0.998164 <21.1|21.1> = 0.998056 <22.1|22.1> = 0.998201 <23.1|23.1> = 0.997498 <24.1|24.1> = 0.998829 <25.1|25.1> = 0.998510 <26.1|26.1> = 0.998633 <27.1|27.1> = 0.998828 <28.1|28.1> = 0.998407 <29.1|29.1> = 0.997837 <30.1|30.1> = 0.997836 <31.1|31.1> = 0.998414 <32.1|32.1> = 0.997884 <33.1|33.1> = 0.997380 <34.1|34.1> = 0.996058 <35.1|35.1> = 0.995876 <36.1|36.1> = 0.996388 <37.1|37.1> = 0.994862 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 -494.37884029 1378.449046 -0.26257 -0.99416 0.13060 0 start 2 0.000D+00 0.126D-01 -494.93540399 1367.070751 -0.23800 -0.88636 0.10969 1 diag,B 3 0.202D-01 0.276D-02 -494.98337529 1367.954515 -0.33566 -1.13975 0.12793 2 diag,B 4 0.610D-02 0.975D-03 -494.99253184 1367.332837 -0.35836 -1.18259 0.13487 3 diag,B 5 0.229D-02 0.384D-03 -494.99473357 1367.376287 -0.37149 -1.24926 0.13643 4 diag,B 6 0.104D-02 0.146D-03 -494.99515105 1367.376402 -0.37779 -1.28268 0.13715 5 diag,B 7 0.508D-03 0.513D-04 -494.99519704 1367.383193 -0.37536 -1.28884 0.13645 6 diag,B 8 0.116D-03 0.245D-04 -494.99522059 1367.384800 -0.37508 -1.29484 0.13598 7 orth 9 0.715D-04 0.155D-04 -494.99523089 1367.387611 -0.37426 -1.29730 0.13560 8 diag,B 10 0.416D-04 0.868D-05 -494.99523548 1367.384675 -0.37405 -1.29886 0.13543 9 diag,B 11 0.346D-04 0.349D-05 -494.99523609 1367.383809 -0.37411 -1.29932 0.13531 9 diag,B 12 0.142D-04 0.117D-05 -494.99523613 1367.383660 -0.37420 -1.29939 0.13534 9 diag,B 13 0.397D-05 0.467D-06 -494.99523614 1367.383539 -0.37424 -1.29946 0.13532 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995236142575 Nuclear energy 508.17601306 One-electron energy -1686.86301887 Two-electron energy 683.69176966 Virial quotient -1.00024317 !RHF STATE 1.1 Dipole moment -0.37423971 -1.29946316 0.13531940 Dipole moment /Debye -0.95116017 -3.30268957 0.34392507 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.670748 -20.657755 -20.616264 -20.611069 -11.308148 -11.296872 -11.245638 -11.243887 -11.226694 -1.564441 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481835 -1.227016 -1.187751 -1.071196 -1.016734 -0.957285 -0.847158 -0.814384 -0.719968 -0.705927 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.699246 -0.682732 -0.674409 -0.625194 -0.600295 -0.581827 -0.569157 -0.565631 -0.557314 -0.542876 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.509398 -0.498722 -0.494400 -0.483106 -0.461269 -0.439788 -0.567150 0.169491 0.193474 HOMO 37.1 -0.567150 = -15.4329eV LUMO 38.1 0.169491 = 4.6121eV LUMO-HOMO 0.736641 = 20.0450eV ********************************************************************************************************************************** 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 * 6.06 2.34 3.14 0.18 0.32 REAL TIME * 7.94 SEC DISK USED * 1.95 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 4.533706426 -3.808239326 1.996707843 2 C 6.00 4.719322662 -1.972816298 1.079028233 3 H 1.00 4.984846851 -0.537756211 2.529086300 4 H 1.00 6.386356320 -2.004874191 -0.125446299 5 C 6.00 2.381351953 -1.401706026 -0.478908941 6 H 1.00 2.177721481 -2.819917740 -1.970594889 7 C 6.00 -0.019528586 -1.341106288 1.125402396 8 H 1.00 0.216967680 0.080050777 2.596682208 9 H 1.00 -0.236935831 -3.156503270 2.076699547 10 C 6.00 -2.376799931 -0.735402069 -0.427419273 11 H 1.00 -1.829233277 0.019012690 -2.264090613 12 C 6.00 -4.201881473 -2.911184650 -0.708626016 13 H 1.00 -4.850472867 -3.564332880 1.134216569 14 H 1.00 -3.240706980 -4.473819456 -1.644186810 15 H 1.00 -5.833401961 -2.379350024 -1.842782958 16 O 8.00 2.646142271 0.843370250 -1.935774536 17 O 8.00 2.897979372 2.952504530 -0.285405316 18 H 1.00 1.156324070 3.504259786 -0.124937291 19 O 8.00 -3.824688029 1.300886210 0.767423603 20 O 8.00 -2.618160582 3.435247346 0.766018794 Bond lengths in Bohr (Angstrom) 1-2 2.060428826 2-3 2.057320817 2-4 2.056887897 2-5 2.866956961 5-6 2.068312550 ( 1.090331976) ( 1.088687288) ( 1.088458197) ( 1.517128283) ( 1.094503862) 5- 7 2.888202651 5-16 2.689412345 7- 8 2.059194545 7- 9 2.061043033 7-10 2.887015922 ( 1.528371018) ( 1.423175718) ( 1.089678822) ( 1.090657000) ( 1.527743028) 10-11 2.059692327 10-12 2.853774641 10-19 2.769566644 12-13 2.059937426 12-14 2.059358624 ( 1.089942237) ( 1.510152500) ( 1.465591547) ( 1.090071938) ( 1.089765649) 12-15 2.056944127 16-17 2.689904812 17-18 1.833997558 19-20 2.451776481 ( 1.088487952) ( 1.423436321) ( 0.970509709) ( 1.297424235) Bond angles 1-2-3 108.60688067 1-2-4 108.65903901 1-2-5 110.24360791 2-5-6 109.60955405 2- 5- 7 112.34750169 2- 5-16 112.35662838 3- 2- 4 108.60274394 3- 2- 5 110.44503239 4- 2- 5 110.23170566 5- 7- 8 108.41453312 5- 7- 9 109.00122417 5- 7-10 112.60489980 5-16-17 109.35419489 6- 5- 7 109.46048053 6- 5-16 101.03508285 7- 5-16 111.42170682 7-10-11 109.84048640 7-10-12 114.53349719 7-10-19 110.43034826 8- 7- 9 106.87164346 8- 7-10 109.46792633 9- 7-10 110.29940283 10-12-13 110.79051439 10-12-14 108.95331311 10-12-15 111.37470774 10-19-20 112.49106513 11-10-12 111.18661453 11-10-19 104.73730390 12-10-19 105.58899575 13-12-14 108.22697388 13-12-15 108.99656452 14-12-15 108.41541894 16-17-18 101.57593909 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 508.17601306 Eigenvalues of metric 1 0.482E-04 0.610E-04 0.133E-03 0.184E-03 0.251E-03 0.287E-03 0.324E-03 0.468E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8912.110 MB (compressed) written to integral file ( 44.0%) Node minimum: 1240.203 MB, node maximum: 1304.429 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 2534003667. AND WROTE 289234904. INTEGRALS IN 832 RECORDS. CPU TIME: 26.50 SEC, REAL TIME: 34.12 SEC SORT2 READ 2024943286. AND WROTE 2330089245. INTEGRALS IN 34048 RECORDS. CPU TIME: 4.09 SEC, REAL TIME: 6.23 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 * 46.91 40.85 2.34 3.14 0.18 0.32 REAL TIME * 59.23 SEC DISK USED * 33.16 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> = 0.999948 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999937 <18.1|18.1> = 0.999938 <19.1|19.1> = 0.999899 <20.1|20.1> = 0.999902 <21.1|21.1> = 0.999912 <22.1|22.1> = 0.999892 <23.1|23.1> = 0.999887 <24.1|24.1> = 0.999881 <25.1|25.1> = 0.999909 <26.1|26.1> = 0.999899 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999900 <29.1|29.1> = 0.999895 <30.1|30.1> = 0.999919 <31.1|31.1> = 0.999892 <32.1|32.1> = 0.999878 <33.1|33.1> = 0.999878 <34.1|34.1> = 0.999847 <35.1|35.1> = 0.999832 <36.1|36.1> = 0.999841 <37.1|37.1> = 0.999816 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 -495.07683225 1367.384890 -0.37256 -1.30235 0.13595 0 start 2 0.000D+00 0.300D-02 -495.12656497 1368.006613 -0.37550 -1.28448 0.12864 1 diag,B 3 0.814D-02 0.473D-03 -495.12976177 1367.641203 -0.37575 -1.29060 0.12502 2 diag,B 4 0.204D-02 0.105D-03 -495.13011372 1367.591640 -0.37637 -1.31186 0.12619 3 diag,B 5 0.521D-03 0.320D-04 -495.13015258 1367.521351 -0.37586 -1.32178 0.12598 4 diag,B 6 0.163D-03 0.106D-04 -495.13015662 1367.522527 -0.37565 -1.32638 0.12683 5 diag,B 7 0.633D-04 0.390D-05 -495.13015715 1367.522382 -0.37565 -1.32796 0.12658 6 diag,B 8 0.203D-04 0.184D-05 -495.13015731 1367.522527 -0.37557 -1.32855 0.12667 7 orth 9 0.786D-05 0.825D-06 -495.13015737 1367.522880 -0.37559 -1.32874 0.12663 8 diag,B 10 0.318D-05 0.578D-06 -495.13015746 1367.522846 -0.37555 -1.32868 0.12663 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.130157460887 Nuclear energy 508.17601306 One-electron energy -1687.06759348 Two-electron energy 683.76142295 Virial quotient -1.00099228 !RHF STATE 1.1 Dipole moment -0.37554544 -1.32867584 0.12662568 Dipole moment /Debye -0.95447877 -3.37693595 0.32182929 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.671110 -20.661520 -20.618250 -20.612431 -11.307275 -11.296336 -11.239967 -11.239149 -11.220537 -1.562390 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.482452 -1.227923 -1.187231 -1.070691 -1.016560 -0.956808 -0.847755 -0.815629 -0.722396 -0.709400 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.701186 -0.685024 -0.676685 -0.627827 -0.602497 -0.583956 -0.571453 -0.567789 -0.559379 -0.544276 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.510791 -0.500605 -0.496719 -0.485831 -0.464888 -0.442794 -0.569715 0.042030 0.049439 HOMO 37.1 -0.569715 = -15.5027eV LUMO 38.1 0.042030 = 1.1437eV LUMO-HOMO 0.611746 = 16.6464eV ********************************************************************************************************************************** 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 * 81.44 34.52 40.85 2.34 3.14 0.18 0.32 REAL TIME * 96.15 SEC DISK USED * 33.32 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 ) 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: 208.25 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 10.32 sec Construction of ABS: Pseudo-inverse stability 1.95E-10 Smallest eigenvalue of S 2.68E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.82E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.68E-05 (threshold= 2.68E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.63E-10 Smallest eigenvalue of S 1.92E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.92E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.92E-06 (threshold= 1.92E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.11 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.82 sec TOTAL ALPHA BETA Singles Contributions MO -0.004495510 -0.002234314 -0.002261196 Singles Contributions CABS -0.022182593 -0.011093257 -0.011089336 Pure DF-RHF relaxation -0.021888029 CPU time for singles 7.02 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 194.03 sec CPU time for F12 matrices 107.35 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 1.47522016 -1.99492168 -497.14696717 -2.0168E+00 4.73E-01 5.92 1 1 1 0 0 2 1.47514547 -1.99430579 -497.14635128 6.1589E-04 1.46E-04 36.89 0 0 0 1 1 3 1.47547992 -1.99471345 -497.14675894 -4.0766E-04 1.26E-06 79.44 0 0 0 2 2 4 1.47548722 -1.99471614 -497.14676163 -2.6855E-06 7.55E-09 120.42 0 0 0 3 3 5 1.47548809 -1.99471615 -497.14676164 -1.5861E-08 8.13E-11 176.99 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47860138 -2.00483056 -497.15687605 -1.0114E-02 4.55E-04 213.75 1 1 1 1 1 7 1.47859898 -2.00483170 -497.15687719 -1.1397E-06 1.75E-08 258.31 1 1 1 2 2 8 1.47859935 -2.00483151 -497.15687700 1.8860E-07 4.71E-11 298.90 1 1 1 3 3 CPU time for iterative RMP2-F12 298.90 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347997327 -0.303463612 -0.023538175 -0.020995539 RMP2-F12/3*C(FIX) -0.337881967 -0.296298013 -0.022015527 -0.019568427 RMP2-F12/3*C(DX) -0.342525305 -0.300807846 -0.022098283 -0.019619177 RMP2-F12/3*C(FIX,DX) -0.378105060 -0.334889107 -0.022985028 -0.020230925 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.652338674 -1.235394293 -0.211438301 -0.205506080 RMP2-F12/3C(FIX) -2.000336001 -1.538857906 -0.234976476 -0.226501619 RMP2-F12/3*C(FIX) -1.990220641 -1.531692307 -0.233453827 -0.225074507 RMP2-F12/3*C(DX) -1.994863979 -1.536202139 -0.233536583 -0.225125257 RMP2-F12/3*C(FIX,DX) -2.030443734 -1.570283401 -0.234423328 -0.225737005 Reference energy -495.130157460888 CABS relaxation correction to RHF -0.021888029156 New reference energy -495.152045490044 RMP2-F12 singles (MO) energy -0.004495510158 RMP2-F12 pair energy -2.000336000554 RMP2-F12 correlation energy -2.004831510712 RMP2-F12/3C(FIX) energy -497.156877000757 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47038799 -1.65124790 -496.78140536 -1.65124790 -0.00527594 0.19D-04 0.19D-02 1 1 886.96 2 1.47489098 -1.65690377 -496.78706123 -0.00565587 -0.00000634 0.60D-06 0.24D-05 2 2 934.01 3 1.47498822 -1.65696986 -496.78712732 -0.00006609 -0.00000005 0.28D-07 0.99D-08 3 3 982.34 4 1.47498908 -1.65696948 -496.78712694 0.00000037 0.00000000 0.81D-09 0.11D-09 4 4 1014.59 Norm of t1 vector: 0.03811897 S-energy: -0.00371180 T1 diagnostic: 0.00045438 Norm of t2 vector: 0.68813954 P-energy: -1.65325768 Alpha-Beta: -1.23700765 Alpha-Alpha: -0.21125765 Beta-Beta: -0.20499239 Spin contamination 0.00000000 Reference energy -495.152045490042 RHF-RMP2 correlation energy -1.656969483059 !RHF-RMP2 energy -496.809014973102 (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 1.47045681 -1.62818409 -496.75834155 -1.62818409 -0.04799524 0.10D-01 0.80D-02 1 1 1908.20 2 1.51019713 -1.66972300 -496.79988046 -0.04153891 -0.00490421 0.84D-03 0.13D-02 2 2 2844.57 3 1.53286676 -1.68012518 -496.81028264 -0.01040217 -0.00094798 0.72D-03 0.97D-04 3 3 3923.48 4 1.54709348 -1.68438270 -496.81454016 -0.00425752 -0.00031339 0.23D-03 0.33D-04 4 4 4866.55 5 1.55937217 -1.68599328 -496.81615074 -0.00161059 -0.00009971 0.89D-04 0.74D-05 5 5 5838.88 6 1.56909382 -1.68685905 -496.81701651 -0.00086577 -0.00001556 0.85D-05 0.27D-05 6 6 6873.17 7 1.57241381 -1.68712473 -496.81728219 -0.00026568 -0.00000287 0.18D-05 0.46D-06 6 2 7867.80 8 1.57296987 -1.68718031 -496.81733777 -0.00005558 -0.00000058 0.35D-06 0.10D-06 6 1 8795.11 9 1.57314674 -1.68718729 -496.81734475 -0.00000698 -0.00000025 0.22D-06 0.23D-07 6 2 9863.72 10 1.57324862 -1.68719925 -496.81735671 -0.00001196 -0.00000010 0.10D-06 0.80D-08 6 3 10922.31 11 1.57321957 -1.68718788 -496.81734534 0.00001137 -0.00000007 0.68D-07 0.36D-08 6 4 11965.50 12 1.57327230 -1.68719138 -496.81734884 -0.00000350 -0.00000004 0.43D-07 0.24D-08 6 5 12967.75 13 1.57332735 -1.68719214 -496.81734960 -0.00000076 -0.00000002 0.17D-07 0.17D-08 6 6 13908.36 14 1.57336255 -1.68719449 -496.81735195 -0.00000235 -0.00000001 0.58D-08 0.90D-09 6 1 14900.37 15 1.57336003 -1.68719453 -496.81735199 -0.00000004 0.00000000 0.19D-08 0.37D-09 6 5 15900.03 Norm of t1 vector: 0.23802453 S-energy: -0.00439069 T1 diagnostic: 0.02220842 D1 diagnostic: 0.13898378 Norm of t2 vector: 0.71882150 P-energy: -1.68280383 Alpha-Beta: -1.30488714 Alpha-Alpha: -0.19006153 Beta-Beta: -0.18785516 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 -0.06876048 15 1 1 -0.09908210 16 1 1 0.06198507 22 1 1 0.05528878 23 1 1 -0.07279924 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.130157460886 CABS relaxation correction to RHF -0.021888029156 New reference energy -495.152045490042 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004390692969 RCCSD-F12a pair energy -2.019426819610 RCCSD-F12a correlation energy -2.023817512578 Triples (T) contribution -0.068288258885 Total correlation energy -2.092105771463 RHF-RCCSD-F12a energy -497.175863002621 RHF-RCCSD[T]-F12a energy -497.248363176390 RHF-RCCSD-T-F12a energy -497.243181982324 !RHF-RCCSD(T)-F12a energy -497.244151261506 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 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 * 37030.94 36949.49 34.52 40.85 2.34 3.14 0.18 0.32 REAL TIME * 42757.61 SEC DISK USED * 143.87 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.24415126 -495.13015746 -494.99523614 -488.72945540 ********************************************************************************************************************************** Variable memory released