Primary working directories : /scratch/9111148 Secondary working directories : /scratch/9111148 Wavefunction directory : /groups/kemi/otkjaer/research/sar/c5t/oh/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/sar/c5t/oh/ts-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 /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 2.0637311795 -0.8008609714 0.9681883436 H 2.27102076 -0.3874572047 1.9558509215 H 1.5970050901 -1.7765908479 1.0889553448 H 3.0067821045 -0.9253549993 0.4367677502 C 1.1415244786 0.1308582644 0.1993575883 C -0.2015539619 0.3522393296 0.9524024403 H -0.2586173865 1.3844492597 1.3067190513 H -0.2473674873 -0.3006237164 1.8229089502 C -1.4166268646 0.0632055622 0.0888391468 H -0.9523853704 -1.0280506196 -0.453744808 C -2.7114993272 -0.1933742261 0.8010054335 H -3.0341137973 0.7040972961 1.3362322286 H -3.4881128248 -0.459097041 0.0864560271 H -2.6002707205 -1.0012204218 1.522214773 C 1.8318317878 1.4436976367 -0.1353208538 H 1.1603556275 2.1213777436 -0.6632879818 H 2.1528938382 1.9335941619 0.7832394187 H 2.7084594517 1.2638535587 -0.7565214852 O 0.8400574349 -0.4323333876 -1.0954420562 O 0.0690203535 -1.5737108354 -0.9367500434 O -1.5992534641 0.9356694566 -0.963962424 H -0.7798339018 0.9580790015 -1.4716707654 } 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= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 0.20 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 09-Mar-18 TIME: 09:03:38 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 3990000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 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 C 6.00 3.899886738 -1.513407905 1.829610813 2 H 1.00 4.291607275 -0.732188005 3.696022596 3 H 1.00 3.017902251 -3.357270150 2.057827371 4 H 1.00 5.681994714 -1.748667523 0.825371431 5 C 6.00 2.157168637 0.247286282 0.376731244 6 C 6.00 -0.380881789 0.665635866 1.799779779 7 H 1.00 -0.488716033 2.616229944 2.469341138 8 H 1.00 -0.467456805 -0.568096493 3.444798678 9 C 6.00 -2.677036805 0.119441203 0.167881657 10 H 1.00 -1.799747522 -1.942734120 -0.857453421 11 C 6.00 -5.123991134 -0.365424328 1.513680899 12 H 1.00 -5.733644128 1.330551060 2.525112960 13 H 1.00 -6.591577954 -0.867567675 0.163378214 14 H 1.00 -4.913799529 -1.892032394 2.876569034 15 C 6.00 3.461660398 2.728193150 -0.255719354 16 H 1.00 2.192754351 4.008822957 -1.253432632 17 H 1.00 4.068379744 3.653963415 1.480107997 18 H 1.00 5.118246602 2.388337096 -1.429618420 19 O 8.00 1.587478487 -0.816991700 -2.070085479 20 O 8.00 0.130429566 -2.973882489 -1.770201036 21 O 8.00 -3.022151062 1.768159023 -1.821624982 22 H 1.00 -1.473672502 1.810506925 -2.781054702 Bond lengths in Bohr (Angstrom) 1-2 2.060883901 1-3 2.056649560 1-4 2.059065969 1-5 2.871927827 5-6 2.939691050 ( 1.090572791) ( 1.088332074) ( 1.089610782) ( 1.519758752) ( 1.555617505) 5-15 2.873428510 5-19 2.728396336 6- 7 2.065129026 6- 8 2.058076273 6- 9 2.869450809 ( 1.520552879) ( 1.443805158) ( 1.092819214) ( 1.089087058) ( 1.518447971) 9-10 2.464450359 9-11 2.834405700 9-21 2.606820088 10-20 2.371067008 11-12 2.066640778 ( 1.304130962) ( 1.499902898) ( 1.379469778) ( 1.254714621) ( 1.093619199) 11-13 2.056520449 11-14 2.057225502 15-16 2.060477382 15-17 2.058702392 15-18 2.058596368 ( 1.088263752) ( 1.088636850) ( 1.090357670) ( 1.089418386) ( 1.089362280) 19-20 2.620133606 21-22 1.822109926 ( 1.386514989) ( 0.964219045) Bond angles 1- 5- 6 111.48510509 1- 5-15 111.41913866 1- 5-19 109.95241987 2- 1- 3 108.71547024 2-1-4 108.69295134 2-1-5 109.94358445 3-1-4 108.83524752 3-1-5 110.21527354 4-1-5 110.39603334 5-6-7 109.66076311 5-6-8 109.75109978 5-6-9 112.86026149 5-15-16 111.32256614 5-15-17 109.66180232 5-15-18 110.38347994 5-19-20 109.54702059 6- 5-15 112.06357643 6- 5-19 108.02074782 6- 9-10 96.37499960 6- 9-11 116.95905372 6- 9-21 114.80865727 7- 6- 8 107.75002925 7- 6- 9 108.80794921 8- 6- 9 107.86682794 9-10-20 144.47334191 9-11-12 110.28345123 9-11-13 110.24824690 9-11-14 110.68874255 9-21-22 107.70100025 10- 9-11 111.20585455 10- 9-21 105.00044076 10-20-19 97.97571380 11- 9-21 110.87131191 12-11-13 108.13178683 12-11-14 108.35410997 13-11-14 109.06905315 15- 5-19 103.54406929 16-15-17 108.07580845 16-15-18 108.78738346 17-15-18 108.53539984 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 523.09198598 Eigenvalues of metric 1 0.202E+00 0.209E+00 0.223E+00 0.227E+00 0.285E+00 0.305E+00 0.338E+00 0.349E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.175 MB (compressed) written to integral file ( 74.1%) Node minimum: 1.311 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1604344. AND WROTE 187072. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC SORT2 READ 1348987. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.58 0.43 REAL TIME * 1.02 SEC DISK USED * 34.69 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 -453.31177987 1376.164072 0.16731 1.12844 1.75859 0 start 2 0.000D+00 0.799D-02 -453.40648026 1372.624585 0.19904 0.52278 1.01419 1 diag,B 3 0.130D-01 0.230D-02 -453.41875690 1371.214088 0.19824 0.39872 0.87041 2 diag,B 4 0.390D-02 0.983D-03 -453.42378661 1370.801318 0.24127 0.29923 0.81237 3 diag,B 5 0.236D-02 0.604D-03 -453.42705946 1370.704157 0.29998 0.25637 0.79910 4 diag,B 6 0.201D-02 0.454D-03 -453.43029760 1370.597529 0.40487 0.19362 0.77355 5 diag,B 7 0.285D-02 0.295D-03 -453.43152005 1370.514874 0.48639 0.14323 0.74606 6 fixocc 8 0.188D-02 0.164D-03 -453.43186206 1370.477054 0.54092 0.10871 0.72737 7 diag,B 9 0.116D-02 0.563D-04 -453.43189419 1370.472172 0.55314 0.10320 0.72438 8 diag,B 10 0.284D-03 0.271D-04 -453.43190356 1370.470228 0.55836 0.09979 0.72280 9 orth 11 0.138D-03 0.188D-04 -453.43190921 1370.469098 0.55981 0.09858 0.72228 9 diag,B 12 0.968D-04 0.149D-04 -453.43191391 1370.470998 0.55937 0.09817 0.72225 9 diag,B 13 0.100D-03 0.122D-04 -453.43191729 1370.468618 0.56086 0.09778 0.72187 9 diag,B 14 0.931D-04 0.993D-05 -453.43192144 1370.468833 0.56122 0.09728 0.72166 9 diag,B 15 0.157D-03 0.566D-05 -453.43192269 1370.466915 0.56232 0.09665 0.72138 9 diag,B 16 0.110D-03 0.245D-05 -453.43192282 1370.467242 0.56204 0.09674 0.72151 9 diag,B 17 0.355D-04 0.888D-06 -453.43192283 1370.467274 0.56210 0.09675 0.72152 9 diag,B 18 0.709D-05 0.352D-06 -453.43192283 1370.467207 0.56217 0.09671 0.72149 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.431922832448 Nuclear energy 523.09198598 One-electron energy -1661.75751250 Two-electron energy 685.23360369 Virial quotient -1.00833000 !RHF STATE 1.1 Dipole moment 0.56216849 0.09671163 0.72148596 Dipole moment /Debye 1.42879618 0.24580035 1.83371429 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.333762 -20.330478 -20.247314 -11.121248 -11.081136 -11.055858 -11.051568 -11.048264 -11.042245 -1.427170 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.298451 -1.132503 -1.028218 -0.975771 -0.919187 -0.909332 -0.747343 -0.729417 -0.653798 -0.616353 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.604322 -0.596488 -0.562902 -0.540468 -0.534003 -0.508593 -0.504518 -0.502479 -0.490934 -0.476099 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.464453 -0.433638 -0.413342 -0.393968 -0.370940 -0.323298 -0.350557 0.458737 0.535264 HOMO 37.1 -0.350557 = -9.5391eV LUMO 38.1 0.458737 = 12.4829eV LUMO-HOMO 0.809295 = 22.0220eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.78 0.19 0.43 REAL TIME * 1.53 SEC DISK USED * 136.67 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 C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 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 C 6.00 3.899886738 -1.513407905 1.829610813 2 H 1.00 4.291607275 -0.732188005 3.696022596 3 H 1.00 3.017902251 -3.357270150 2.057827371 4 H 1.00 5.681994714 -1.748667523 0.825371431 5 C 6.00 2.157168637 0.247286282 0.376731244 6 C 6.00 -0.380881789 0.665635866 1.799779779 7 H 1.00 -0.488716033 2.616229944 2.469341138 8 H 1.00 -0.467456805 -0.568096493 3.444798678 9 C 6.00 -2.677036805 0.119441203 0.167881657 10 H 1.00 -1.799747522 -1.942734120 -0.857453421 11 C 6.00 -5.123991134 -0.365424328 1.513680899 12 H 1.00 -5.733644128 1.330551060 2.525112960 13 H 1.00 -6.591577954 -0.867567675 0.163378214 14 H 1.00 -4.913799529 -1.892032394 2.876569034 15 C 6.00 3.461660398 2.728193150 -0.255719354 16 H 1.00 2.192754351 4.008822957 -1.253432632 17 H 1.00 4.068379744 3.653963415 1.480107997 18 H 1.00 5.118246602 2.388337096 -1.429618420 19 O 8.00 1.587478487 -0.816991700 -2.070085479 20 O 8.00 0.130429566 -2.973882489 -1.770201036 21 O 8.00 -3.022151062 1.768159023 -1.821624982 22 H 1.00 -1.473672502 1.810506925 -2.781054702 Bond lengths in Bohr (Angstrom) 1-2 2.060883901 1-3 2.056649560 1-4 2.059065969 1-5 2.871927827 5-6 2.939691050 ( 1.090572791) ( 1.088332074) ( 1.089610782) ( 1.519758752) ( 1.555617505) 5-15 2.873428510 5-19 2.728396336 6- 7 2.065129026 6- 8 2.058076273 6- 9 2.869450809 ( 1.520552879) ( 1.443805158) ( 1.092819214) ( 1.089087058) ( 1.518447971) 9-10 2.464450359 9-11 2.834405700 9-21 2.606820088 10-20 2.371067008 11-12 2.066640778 ( 1.304130962) ( 1.499902898) ( 1.379469778) ( 1.254714621) ( 1.093619199) 11-13 2.056520449 11-14 2.057225502 15-16 2.060477382 15-17 2.058702392 15-18 2.058596368 ( 1.088263752) ( 1.088636850) ( 1.090357670) ( 1.089418386) ( 1.089362280) 19-20 2.620133606 21-22 1.822109926 ( 1.386514989) ( 0.964219045) Bond angles 1- 5- 6 111.48510509 1- 5-15 111.41913866 1- 5-19 109.95241987 2- 1- 3 108.71547024 2-1-4 108.69295134 2-1-5 109.94358445 3-1-4 108.83524752 3-1-5 110.21527354 4-1-5 110.39603334 5-6-7 109.66076311 5-6-8 109.75109978 5-6-9 112.86026149 5-15-16 111.32256614 5-15-17 109.66180232 5-15-18 110.38347994 5-19-20 109.54702059 6- 5-15 112.06357643 6- 5-19 108.02074782 6- 9-10 96.37499960 6- 9-11 116.95905372 6- 9-21 114.80865727 7- 6- 8 107.75002925 7- 6- 9 108.80794921 8- 6- 9 107.86682794 9-10-20 144.47334191 9-11-12 110.28345123 9-11-13 110.24824690 9-11-14 110.68874255 9-21-22 107.70100025 10- 9-11 111.20585455 10- 9-21 105.00044076 10-20-19 97.97571380 11- 9-21 110.87131191 12-11-13 108.13178683 12-11-14 108.35410997 13-11-14 109.06905315 15- 5-19 103.54406929 16-15-17 108.07580845 16-15-18 108.78738346 17-15-18 108.53539984 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 523.09198598 Eigenvalues of metric 1 0.167E-02 0.271E-02 0.302E-02 0.372E-02 0.590E-02 0.740E-02 0.928E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 605.815 MB (compressed) written to integral file ( 45.3%) Node minimum: 83.886 MB, node maximum: 89.653 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 167173520. AND WROTE 21562653. INTEGRALS IN 63 RECORDS. CPU TIME: 3.32 SEC, REAL TIME: 4.33 SEC SORT2 READ 150089304. AND WROTE 168113616. INTEGRALS IN 2240 RECORDS. CPU TIME: 0.36 SEC, REAL TIME: 0.66 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 7.14 6.35 0.19 0.43 REAL TIME * 9.51 SEC DISK USED * 2.50 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: 191 Previous basis size: 58 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> = 0.999829 < 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> = 0.999693 <11.1|11.1> = 0.999765 <12.1|12.1> = 0.999637 <13.1|13.1> = 0.999801 <14.1|14.1> = 0.999802 <15.1|15.1> = 0.999865 <16.1|16.1> = 0.999826 <17.1|17.1> = 0.999507 <18.1|18.1> = 0.999144 <19.1|19.1> = 0.998833 <20.1|20.1> = 0.998568 <21.1|21.1> = 0.998975 <22.1|22.1> = 0.998998 <23.1|23.1> = 0.998738 <24.1|24.1> = 0.999353 <25.1|25.1> = 0.999289 <26.1|26.1> = 0.999035 <27.1|27.1> = 0.998640 <28.1|28.1> = 0.998491 <29.1|29.1> = 0.998848 <30.1|30.1> = 0.998180 <31.1|31.1> = 0.998432 <32.1|32.1> = 0.998004 <33.1|33.1> = 0.997587 <34.1|34.1> = 0.997640 <35.1|35.1> = 0.996075 <36.1|36.1> = 0.996529 <37.1|37.1> = 0.996157 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 -458.62548163 1376.001510 0.54074 0.10316 0.78185 0 start 2 0.000D+00 0.114D-01 -459.13625650 1366.690966 0.47775 0.11207 0.62797 1 diag,B 3 0.197D-01 0.261D-02 -459.18460477 1367.231327 0.53308 0.23601 0.89869 2 diag,B 4 0.610D-02 0.972D-03 -459.19352294 1366.738226 0.54011 0.25015 0.90535 3 diag,B 5 0.222D-02 0.362D-03 -459.19602447 1366.717189 0.52844 0.29617 0.96452 4 diag,B 6 0.102D-02 0.162D-03 -459.19688398 1366.776094 0.50219 0.32113 0.99280 5 diag,B 7 0.500D-03 0.911D-04 -459.19730991 1366.776302 0.47536 0.34435 1.00640 6 diag,B 8 0.217D-03 0.794D-04 -459.19782884 1366.807809 0.43219 0.37147 1.02707 7 orth 9 0.290D-03 0.632D-04 -459.19853917 1366.860670 0.34964 0.42386 1.06226 8 diag,B 10 0.526D-03 0.440D-04 -459.19896515 1366.900557 0.26520 0.47126 1.09619 9 diag,B 11 0.544D-03 0.264D-04 -459.19906574 1366.922894 0.23001 0.49010 1.10958 9 diag,B 12 0.234D-03 0.153D-04 -459.19911568 1366.944602 0.19017 0.51156 1.12481 9 diag,B 13 0.268D-03 0.893D-05 -459.19911871 1366.949468 0.18679 0.51280 1.12581 9 diag,B 14 0.348D-04 0.396D-05 -459.19911966 1366.951390 0.18222 0.51551 1.12761 9 diag,B 15 0.317D-04 0.160D-05 -459.19911981 1366.952889 0.18121 0.51602 1.12798 9 diag,B 16 0.889D-05 0.651D-06 -459.19911983 1366.952682 0.18102 0.51616 1.12806 9 diag,B 17 0.226D-05 0.267D-06 -459.19911983 1366.952783 0.18101 0.51616 1.12807 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.199119829397 Nuclear energy 523.09198598 One-electron energy -1665.76749721 Two-electron energy 683.47639141 Virial quotient -1.00040269 !RHF STATE 1.1 Dipole moment 0.18100720 0.51615590 1.12806585 Dipole moment /Debye 0.46004428 1.31185151 2.86706959 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.618920 -20.617338 -20.573110 -11.310183 -11.303055 -11.242715 -11.237099 -11.235255 -11.226708 -1.488887 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.389991 -1.191014 -1.084917 -1.029363 -0.958956 -0.953767 -0.810474 -0.785482 -0.735398 -0.678036 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.655645 -0.645490 -0.627255 -0.588631 -0.580875 -0.577804 -0.554607 -0.552658 -0.544098 -0.536154 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.525977 -0.500835 -0.494761 -0.480977 -0.459013 -0.422616 -0.378635 0.171102 0.189542 HOMO 37.1 -0.378635 = -10.3032eV LUMO 38.1 0.171102 = 4.6559eV LUMO-HOMO 0.549737 = 14.9591eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 12.07 4.93 6.35 0.19 0.43 REAL TIME * 15.08 SEC DISK USED * 2.55 GB SF USED * 0.15 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 C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 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 C 6.00 3.899886738 -1.513407905 1.829610813 2 H 1.00 4.291607275 -0.732188005 3.696022596 3 H 1.00 3.017902251 -3.357270150 2.057827371 4 H 1.00 5.681994714 -1.748667523 0.825371431 5 C 6.00 2.157168637 0.247286282 0.376731244 6 C 6.00 -0.380881789 0.665635866 1.799779779 7 H 1.00 -0.488716033 2.616229944 2.469341138 8 H 1.00 -0.467456805 -0.568096493 3.444798678 9 C 6.00 -2.677036805 0.119441203 0.167881657 10 H 1.00 -1.799747522 -1.942734120 -0.857453421 11 C 6.00 -5.123991134 -0.365424328 1.513680899 12 H 1.00 -5.733644128 1.330551060 2.525112960 13 H 1.00 -6.591577954 -0.867567675 0.163378214 14 H 1.00 -4.913799529 -1.892032394 2.876569034 15 C 6.00 3.461660398 2.728193150 -0.255719354 16 H 1.00 2.192754351 4.008822957 -1.253432632 17 H 1.00 4.068379744 3.653963415 1.480107997 18 H 1.00 5.118246602 2.388337096 -1.429618420 19 O 8.00 1.587478487 -0.816991700 -2.070085479 20 O 8.00 0.130429566 -2.973882489 -1.770201036 21 O 8.00 -3.022151062 1.768159023 -1.821624982 22 H 1.00 -1.473672502 1.810506925 -2.781054702 Bond lengths in Bohr (Angstrom) 1-2 2.060883901 1-3 2.056649560 1-4 2.059065969 1-5 2.871927827 5-6 2.939691050 ( 1.090572791) ( 1.088332074) ( 1.089610782) ( 1.519758752) ( 1.555617505) 5-15 2.873428510 5-19 2.728396336 6- 7 2.065129026 6- 8 2.058076273 6- 9 2.869450809 ( 1.520552879) ( 1.443805158) ( 1.092819214) ( 1.089087058) ( 1.518447971) 9-10 2.464450359 9-11 2.834405700 9-21 2.606820088 10-20 2.371067008 11-12 2.066640778 ( 1.304130962) ( 1.499902898) ( 1.379469778) ( 1.254714621) ( 1.093619199) 11-13 2.056520449 11-14 2.057225502 15-16 2.060477382 15-17 2.058702392 15-18 2.058596368 ( 1.088263752) ( 1.088636850) ( 1.090357670) ( 1.089418386) ( 1.089362280) 19-20 2.620133606 21-22 1.822109926 ( 1.386514989) ( 0.964219045) Bond angles 1- 5- 6 111.48510509 1- 5-15 111.41913866 1- 5-19 109.95241987 2- 1- 3 108.71547024 2-1-4 108.69295134 2-1-5 109.94358445 3-1-4 108.83524752 3-1-5 110.21527354 4-1-5 110.39603334 5-6-7 109.66076311 5-6-8 109.75109978 5-6-9 112.86026149 5-15-16 111.32256614 5-15-17 109.66180232 5-15-18 110.38347994 5-19-20 109.54702059 6- 5-15 112.06357643 6- 5-19 108.02074782 6- 9-10 96.37499960 6- 9-11 116.95905372 6- 9-21 114.80865727 7- 6- 8 107.75002925 7- 6- 9 108.80794921 8- 6- 9 107.86682794 9-10-20 144.47334191 9-11-12 110.28345123 9-11-13 110.24824690 9-11-14 110.68874255 9-21-22 107.70100025 10- 9-11 111.20585455 10- 9-21 105.00044076 10-20-19 97.97571380 11- 9-21 110.87131191 12-11-13 108.13178683 12-11-14 108.35410997 13-11-14 109.06905315 15- 5-19 103.54406929 16-15-17 108.07580845 16-15-18 108.78738346 17-15-18 108.53539984 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 523.09198598 Eigenvalues of metric 1 0.260E-04 0.547E-04 0.930E-04 0.130E-03 0.144E-03 0.189E-03 0.204E-03 0.279E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 11168.645 MB (compressed) written to integral file ( 45.9%) Node minimum: 1501.823 MB, node maximum: 1736.442 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043784853. AND WROTE 362057551. INTEGRALS IN 1042 RECORDS. CPU TIME: 53.99 SEC, REAL TIME: 70.91 SEC SORT2 READ 2516724843. AND WROTE 2818390581. INTEGRALS IN 42658 RECORDS. CPU TIME: 5.64 SEC, REAL TIME: 9.03 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 88.78 76.71 4.93 6.35 0.19 0.43 REAL TIME * 113.80 SEC DISK USED * 41.40 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 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> = 0.999963 <11.1|11.1> = 0.999952 <12.1|12.1> = 0.999956 <13.1|13.1> = 0.999946 <14.1|14.1> = 0.999944 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999955 <17.1|17.1> = 0.999934 <18.1|18.1> = 0.999929 <19.1|19.1> = 0.999919 <20.1|20.1> = 0.999906 <21.1|21.1> = 0.999915 <22.1|22.1> = 0.999915 <23.1|23.1> = 0.999905 <24.1|24.1> = 0.999909 <25.1|25.1> = 0.999914 <26.1|26.1> = 0.999914 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999895 <29.1|29.1> = 0.999915 <30.1|30.1> = 0.999897 <31.1|31.1> = 0.999926 <32.1|32.1> = 0.999871 <33.1|33.1> = 0.999886 <34.1|34.1> = 0.999871 <35.1|35.1> = 0.999846 <36.1|36.1> = 0.999835 <37.1|37.1> = 0.999840 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 -459.27368982 1366.951575 0.18072 0.51756 1.12901 0 start 2 0.000D+00 0.275D-02 -459.31868506 1367.454219 0.19086 0.51134 1.10082 1 diag,B 3 0.957D-02 0.433D-03 -459.32164977 1367.062660 0.20035 0.50734 1.11578 2 diag,B 4 0.228D-02 0.998D-04 -459.32200324 1367.039655 0.20561 0.51156 1.14062 3 diag,B 5 0.580D-03 0.327D-04 -459.32204774 1366.969580 0.20769 0.51477 1.15096 4 diag,B 6 0.153D-03 0.126D-04 -459.32205470 1366.973371 0.20711 0.51623 1.15650 5 diag,B 7 0.657D-04 0.545D-05 -459.32205694 1366.975666 0.20604 0.51812 1.15829 6 diag,B 8 0.287D-04 0.392D-05 -459.32205866 1366.976647 0.20447 0.51921 1.15938 7 orth 9 0.137D-04 0.312D-05 -459.32206098 1366.978693 0.20160 0.52121 1.16071 8 diag,B 10 0.129D-04 0.277D-05 -459.32206404 1366.981583 0.19676 0.52421 1.16276 9 diag,B 11 0.200D-04 0.200D-05 -459.32206664 1366.984706 0.18961 0.52854 1.16574 9 diag,B 12 0.263D-04 0.110D-05 -459.32206720 1366.987066 0.18539 0.53092 1.16750 9 diag,B 13 0.155D-04 0.438D-06 -459.32206724 1366.987521 0.18450 0.53136 1.16784 9 diag,B 14 0.367D-05 0.225D-06 -459.32206724 1366.987556 0.18445 0.53139 1.16787 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.322067244887 Nuclear energy 523.09198598 One-electron energy -1665.90783129 Two-electron energy 683.49377807 Virial quotient -1.00106148 !RHF STATE 1.1 Dipole moment 0.18445434 0.53139232 1.16787296 Dipole moment /Debye 0.46880546 1.35057608 2.96824256 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.619662 -20.616903 -20.577366 -11.314122 -11.304290 -11.240689 -11.232042 -11.228972 -11.220381 -1.487127 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.394717 -1.190398 -1.085537 -1.030030 -0.959551 -0.953592 -0.813664 -0.786950 -0.739422 -0.680559 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.657916 -0.647675 -0.630468 -0.592441 -0.583739 -0.580794 -0.558025 -0.554979 -0.546636 -0.539144 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.527950 -0.504825 -0.498199 -0.483162 -0.461781 -0.425731 -0.381413 0.042246 0.049059 HOMO 37.1 -0.381413 = -10.3788eV LUMO 38.1 0.042246 = 1.1496eV LUMO-HOMO 0.423659 = 11.5283eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 161.24 72.46 76.71 4.93 6.35 0.19 0.43 REAL TIME * 191.55 SEC DISK USED * 41.58 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) Memory could be reduced to 1997.74 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 288.32 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 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 14.42 sec Construction of ABS: Pseudo-inverse stability 1.56E-10 Smallest eigenvalue of S 2.36E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.59E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.36E-05 (threshold= 2.36E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 8.57E-10 Smallest eigenvalue of S 1.21E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.21E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.21E-06 (threshold= 1.21E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.55 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.22 sec TOTAL ALPHA BETA Singles Contributions MO -0.006878370 -0.003394225 -0.003484144 Singles Contributions CABS -0.020317458 -0.010358294 -0.009959164 Pure DF-RHF relaxation -0.020183878 CPU time for singles 5.73 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 289.67 sec CPU time for F12 matrices 224.69 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 1.49885465 -1.97597882 -461.31822995 -1.9962E+00 4.94E-01 12.32 1 1 1 0 0 2 1.49791514 -1.97411595 -461.31636708 1.8629E-03 1.48E-04 57.44 0 0 0 1 1 3 1.49826049 -1.97447268 -461.31672381 -3.5673E-04 7.27E-07 113.78 0 0 0 2 2 4 1.49826664 -1.97447403 -461.31672515 -1.3446E-06 3.00E-09 184.07 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50156549 -1.98492208 -461.32717320 -1.0449E-02 4.66E-04 246.30 1 1 1 1 1 6 1.50156276 -1.98492221 -461.32717334 -1.3808E-07 1.50E-08 319.45 1 1 1 2 2 7 1.50156299 -1.98492215 -461.32717327 6.7381E-08 1.65E-11 401.55 1 1 1 3 3 CPU time for iterative RMP2-F12 401.55 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.331772057 -0.290267779 -0.021840291 -0.019663987 RMP2-F12/3*C(FIX) -0.321323936 -0.282719429 -0.020335795 -0.018268712 RMP2-F12/3*C(DX) -0.324823268 -0.286147755 -0.020379577 -0.018295936 RMP2-F12/3*C(FIX,DX) -0.354536563 -0.315093047 -0.020821261 -0.018622255 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.646271721 -1.230292465 -0.208821313 -0.207157943 RMP2-F12/3C(FIX) -1.978043778 -1.520560244 -0.230661604 -0.226821929 RMP2-F12/3*C(FIX) -1.967595657 -1.513011894 -0.229157108 -0.225426654 RMP2-F12/3*C(DX) -1.971094989 -1.516440220 -0.229200890 -0.225453879 RMP2-F12/3*C(FIX,DX) -2.000808284 -1.545385512 -0.229642574 -0.225780198 Reference energy -459.322067244888 CABS relaxation correction to RHF -0.020183878486 New reference energy -459.342251123374 RMP2-F12 singles (MO) energy -0.006878369582 RMP2-F12 pair energy -1.978043777966 RMP2-F12 correlation energy -1.984922147549 RMP2-F12/3C(FIX) energy -461.327173270923 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49265215 -1.64746624 -460.96953348 -1.64746624 -0.00540483 0.39D-04 0.20D-02 1 1 1316.87 2 1.49753410 -1.65326668 -460.97533392 -0.00580044 -0.00000709 0.55D-06 0.32D-05 2 2 1372.84 3 1.49765439 -1.65334021 -460.97540745 -0.00007353 -0.00000004 0.18D-07 0.12D-07 3 3 1430.76 4 1.49765564 -1.65333973 -460.97540697 0.00000048 0.00000000 0.66D-09 0.41D-10 4 4 1488.41 Norm of t1 vector: 0.05925221 S-energy: -0.00585050 T1 diagnostic: 0.00033391 Norm of t2 vector: 0.70295435 P-energy: -1.64748923 Alpha-Beta: -1.23227713 Alpha-Alpha: -0.20870694 Beta-Beta: -0.20650516 Spin contamination 0.00000000 Reference energy -459.342251123373 RHF-RMP2 correlation energy -1.653339729036 !RHF-RMP2 energy -460.995590852409 (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 1.48558547 -1.61959959 -460.94166684 -1.61959959 -0.04707593 0.89D-02 0.86D-02 1 1 2999.36 2 1.52318109 -1.66089354 -460.98296078 -0.04129395 -0.00402494 0.35D-03 0.13D-02 2 2 4453.43 3 1.53883227 -1.66931527 -460.99138252 -0.00842173 -0.00046638 0.28D-03 0.76D-04 3 3 6037.56 4 1.54566296 -1.67226753 -460.99433478 -0.00295226 -0.00008214 0.43D-04 0.17D-04 4 4 7830.59 5 1.54853925 -1.67272300 -460.99479024 -0.00045546 -0.00002479 0.26D-04 0.20D-05 5 5 9732.32 6 1.55029535 -1.67288840 -460.99495565 -0.00016541 -0.00000596 0.50D-05 0.92D-06 6 6 12123.31 7 1.55127042 -1.67298456 -460.99505181 -0.00009616 -0.00000146 0.14D-05 0.18D-06 6 1 15550.84 8 1.55156993 -1.67298488 -460.99505213 -0.00000032 -0.00000051 0.46D-06 0.73D-07 6 3 18993.60 9 1.55174659 -1.67301421 -460.99508146 -0.00002933 -0.00000020 0.21D-06 0.21D-07 6 2 22353.39 10 1.55175447 -1.67300241 -460.99506966 0.00001180 -0.00000007 0.67D-07 0.95D-08 6 5 25286.74 11 1.55183346 -1.67300899 -460.99507623 -0.00000658 -0.00000002 0.18D-07 0.27D-08 6 4 27977.93 12 1.55182715 -1.67300794 -460.99507518 0.00000105 -0.00000001 0.45D-08 0.10D-08 6 1 30844.60 Norm of t1 vector: 0.16596985 S-energy: -0.00583674 T1 diagnostic: 0.01475511 D1 diagnostic: 0.07000731 Norm of t2 vector: 0.72407262 P-energy: -1.66717120 Alpha-Beta: -1.29332162 Alpha-Alpha: -0.18779615 Beta-Beta: -0.18605343 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 23 1 1 0.05133451 Spin contamination 0.00000000 Memory could be reduced to 2194.29 Mwords without degradation in triples RESULTS ======= Reference energy -459.322067244887 CABS relaxation correction to RHF -0.020183878486 New reference energy -459.342251123373 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005836737402 RCCSD-F12a pair energy -1.987757553051 RCCSD-F12a correlation energy -1.993594290453 Triples (T) contribution -0.070981264438 Total correlation energy -2.064575554891 RHF-RCCSD-F12a energy -461.335845413827 RHF-RCCSD[T]-F12a energy -461.409754669870 RHF-RCCSD-T-F12a energy -461.405647915060 !RHF-RCCSD(T)-F12a energy -461.406826678265 Program statistics: Available memory in ccsd: 3989993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (12 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 65273.65 65112.40 72.46 76.71 4.93 6.35 0.19 0.43 REAL TIME * 80690.80 SEC DISK USED * 164.40 GB SF USED * 121.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.40682668 -459.32206724 -459.19911983 -453.43192283 ********************************************************************************************************************************** Variable memory released