Primary working directories : /scratch/8072704 Secondary working directories : /scratch/8072704 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-14/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 node120.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=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -0.3848729232 0.0580889602 1.9720426217 H -1.1975832399 0.5137447046 2.534321235 H -0.367305574 -1.0108930247 2.175330767 H 0.5569975117 0.4946281564 2.3121997285 C -0.5788770525 0.271222896 0.5004900954 H -1.5938734214 -0.4710486221 0.0790406798 C 0.3101256799 -0.553436915 -0.4698315552 H 0.1945304015 -0.1248328864 -1.4668096371 C 1.7726601079 -0.6945120063 -0.1007751391 H 2.2203907844 -1.4101378593 -0.7922408856 H 1.8580028225 -1.125811477 0.8976709197 C 2.5131539834 0.6360352705 -0.1771373719 H 2.1074641827 1.3634677097 0.526318656 H 3.568753809 0.500378898 0.0525204218 H 2.438393972 1.0691742443 -1.1749946 O -0.7155907673 1.619342371 0.2780325538 O -0.9630657976 1.8905906651 -1.0955398234 H -1.9242672627 1.9622342736 -1.1083391777 O -0.3122659673 -1.8229520807 -0.4101999501 O -1.6700982493 -1.5523202778 -0.5664965386 } 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= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.19 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/node120.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:50:32 ********************************************************************************************************************************** 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 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 -0.727304420 0.109772226 3.726620475 2 H 1.00 -2.263104343 0.970836793 4.789173063 3 H 1.00 -0.694106941 -1.910310965 4.110779395 4 H 1.00 1.052572753 0.934711752 4.369424248 5 C 6.00 -1.093919093 0.512536994 0.945789212 6 H 1.00 -3.011984255 -0.890152890 0.149365238 7 C 6.00 0.586052601 -1.045844200 -0.887852967 8 H 1.00 0.367609183 -0.235899967 -2.771868501 9 C 6.00 3.349842128 -1.312437487 -0.190437414 10 H 1.00 4.195930487 -2.664774362 -1.497118304 11 H 1.00 3.511116486 -2.127475367 1.696352194 12 C 6.00 4.749172755 1.201932471 -0.334741121 13 H 1.00 3.982530137 2.576580560 0.994598118 14 H 1.00 6.743967329 0.945579079 0.099249214 15 H 1.00 4.607896808 2.020446508 -2.220418000 16 O 8.00 -1.352270572 3.060113594 0.525405382 17 O 8.00 -1.819930604 3.572698584 -2.070270232 18 H 1.00 -3.636338130 3.708085383 -2.094457507 19 O 8.00 -0.590097158 -3.444880183 -0.775165565 20 O 8.00 -3.156028304 -2.933460193 -1.070523312 Bond lengths in Bohr (Angstrom) 1-2 2.056485253 1-3 2.056554460 1-4 2.064384815 1-5 2.833663404 5-6 2.506153232 ( 1.088245126) ( 1.088281749) ( 1.092425395) ( 1.499510091) ( 1.326199173) 5- 7 2.934808423 5-16 2.594920921 6-20 2.384110211 7- 8 2.062338895 7- 9 2.862864472 ( 1.553033730) ( 1.373173010) ( 1.261616787) ( 1.091342741) ( 1.514962631) 7-19 2.674210230 9-10 2.062060979 9-11 2.061618585 9-12 2.881146655 12-13 2.060228405 ( 1.415131106) ( 1.091195674) ( 1.090961569) ( 1.524637146) ( 1.090225917) 12-14 2.057491207 12-15 2.060509989 16-17 2.686816178 17-18 1.821606684 19-20 2.633019037 ( 1.088777454) ( 1.090374925) ( 1.421801886) ( 0.963952741) ( 1.393333665) Bond angles 1- 5- 6 109.34940192 1- 5- 7 117.62018592 1- 5-16 108.14395410 2- 1- 3 109.07596720 2-1-4 108.40209191 2-1-5 110.54338206 3-1-4 108.68933496 3-1-5 108.96667330 4- 1- 5 111.11997141 5- 6-20 133.51427598 5- 7- 8 107.55347749 5- 7- 9 116.73490357 5- 7-19 101.43584499 5-16-17 111.16982631 6- 5- 7 86.69532646 6- 5-16 114.94869075 6-20-19 92.87701608 7- 5-16 118.49517926 7- 9-10 107.62671747 7- 9-11 109.58977918 7- 9-12 112.04961862 7-19-20 104.45574374 8- 7- 9 111.18435089 8- 7-19 110.13475016 9- 7-19 109.31655710 9-12-13 111.66892556 9-12-14 110.58440316 9-12-15 111.05135768 10- 9-11 106.77250189 10- 9-12 109.95672788 11- 9-12 110.66208297 13-12-14 107.92720779 13-12-15 107.45323105 14-12-15 107.99913528 16-17-18 101.57013215 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 516.44310995 Eigenvalues of metric 1 0.201E+00 0.211E+00 0.235E+00 0.261E+00 0.301E+00 0.337E+00 0.354E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 74.7%) Node minimum: 1.049 MB, node maximum: 1.049 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 1405961. AND WROTE 164506. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1158600. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 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 * 0.48 0.36 REAL TIME * 0.98 SEC DISK USED * 33.90 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 -488.51572873 1392.076242 0.39325 1.63062 0.80931 0 start 2 0.000D+00 0.768D-02 -488.60064955 1390.229102 0.01095 0.82487 0.28419 1 diag,B 3 0.129D-01 0.249D-02 -488.61365152 1388.913301 0.00779 0.72261 0.30138 2 diag,B 4 0.437D-02 0.111D-02 -488.61984881 1388.518770 -0.03526 0.56715 0.27065 3 diag,B 5 0.291D-02 0.686D-03 -488.62378135 1388.435908 -0.04125 0.47669 0.26280 4 diag,B 6 0.229D-02 0.539D-03 -488.62824415 1388.362180 -0.04821 0.35644 0.23138 5 diag,B 7 0.355D-02 0.383D-03 -488.62978857 1388.355933 -0.06739 0.29654 0.19720 6 fixocc 8 0.159D-02 0.285D-03 -488.63115694 1388.281860 -0.07917 0.20923 0.15541 7 diag,B 9 0.281D-02 0.156D-03 -488.63126857 1388.332548 -0.09694 0.19136 0.14136 8 diag,B 10 0.577D-03 0.900D-04 -488.63135193 1388.313012 -0.09754 0.17342 0.13338 9 orth 11 0.566D-03 0.566D-04 -488.63138868 1388.318098 -0.09865 0.16781 0.13148 9 diag,B 12 0.245D-03 0.489D-04 -488.63142651 1388.317698 -0.09946 0.16285 0.12906 9 diag,B 13 0.283D-03 0.434D-04 -488.63148570 1388.320855 -0.10076 0.15875 0.12677 9 diag,B 14 0.490D-03 0.382D-04 -488.63157681 1388.325554 -0.10629 0.14730 0.11963 9 diag,B 15 0.964D-03 0.304D-04 -488.63164040 1388.325029 -0.11057 0.13390 0.11287 9 diag,B 16 0.105D-02 0.199D-04 -488.63166708 1388.328035 -0.11347 0.12365 0.10817 9 diag,B 17 0.931D-03 0.932D-05 -488.63166966 1388.328295 -0.11416 0.11987 0.10641 9 diag,B 18 0.287D-03 0.306D-05 -488.63166986 1388.328983 -0.11445 0.11860 0.10584 9 diag,B 19 0.996D-04 0.948D-06 -488.63166986 1388.328930 -0.11451 0.11856 0.10578 9 diag,B 20 0.404D-05 0.353D-06 -488.63166986 1388.328886 -0.11451 0.11855 0.10577 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.631669864025 Nuclear energy 516.44310995 One-electron energy -1699.23922296 Two-electron energy 694.16444315 Virial quotient -1.00879689 !RHF STATE 1.1 Dipole moment -0.11450873 0.11855323 0.10577094 Dipole moment /Debye -0.29103310 0.30131251 0.26882529 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.348415 -20.339145 -20.330997 -20.326941 -11.107380 -11.092867 -11.057644 -11.054110 -11.043221 -1.439399 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.421937 -1.171326 -1.124781 -1.015494 -0.967560 -0.887819 -0.815388 -0.718798 -0.655562 -0.644610 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.609508 -0.582017 -0.566529 -0.552485 -0.539176 -0.524298 -0.515365 -0.485001 -0.475897 -0.470733 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.450652 -0.439101 -0.417856 -0.385899 -0.354383 -0.327197 -0.391332 0.449134 0.464383 HOMO 37.1 -0.391332 = -10.6487eV LUMO 38.1 0.449134 = 12.2216eV LUMO-HOMO 0.840466 = 22.8703eV ********************************************************************************************************************************** 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 * 0.64 0.16 0.36 REAL TIME * 1.46 SEC DISK USED * 98.31 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 -0.727304420 0.109772226 3.726620475 2 H 1.00 -2.263104343 0.970836793 4.789173063 3 H 1.00 -0.694106941 -1.910310965 4.110779395 4 H 1.00 1.052572753 0.934711752 4.369424248 5 C 6.00 -1.093919093 0.512536994 0.945789212 6 H 1.00 -3.011984255 -0.890152890 0.149365238 7 C 6.00 0.586052601 -1.045844200 -0.887852967 8 H 1.00 0.367609183 -0.235899967 -2.771868501 9 C 6.00 3.349842128 -1.312437487 -0.190437414 10 H 1.00 4.195930487 -2.664774362 -1.497118304 11 H 1.00 3.511116486 -2.127475367 1.696352194 12 C 6.00 4.749172755 1.201932471 -0.334741121 13 H 1.00 3.982530137 2.576580560 0.994598118 14 H 1.00 6.743967329 0.945579079 0.099249214 15 H 1.00 4.607896808 2.020446508 -2.220418000 16 O 8.00 -1.352270572 3.060113594 0.525405382 17 O 8.00 -1.819930604 3.572698584 -2.070270232 18 H 1.00 -3.636338130 3.708085383 -2.094457507 19 O 8.00 -0.590097158 -3.444880183 -0.775165565 20 O 8.00 -3.156028304 -2.933460193 -1.070523312 Bond lengths in Bohr (Angstrom) 1-2 2.056485253 1-3 2.056554460 1-4 2.064384815 1-5 2.833663404 5-6 2.506153232 ( 1.088245126) ( 1.088281749) ( 1.092425395) ( 1.499510091) ( 1.326199173) 5- 7 2.934808423 5-16 2.594920921 6-20 2.384110211 7- 8 2.062338895 7- 9 2.862864472 ( 1.553033730) ( 1.373173010) ( 1.261616787) ( 1.091342741) ( 1.514962631) 7-19 2.674210230 9-10 2.062060979 9-11 2.061618585 9-12 2.881146655 12-13 2.060228405 ( 1.415131106) ( 1.091195674) ( 1.090961569) ( 1.524637146) ( 1.090225917) 12-14 2.057491207 12-15 2.060509989 16-17 2.686816178 17-18 1.821606684 19-20 2.633019037 ( 1.088777454) ( 1.090374925) ( 1.421801886) ( 0.963952741) ( 1.393333665) Bond angles 1- 5- 6 109.34940192 1- 5- 7 117.62018592 1- 5-16 108.14395410 2- 1- 3 109.07596720 2-1-4 108.40209191 2-1-5 110.54338206 3-1-4 108.68933496 3-1-5 108.96667330 4- 1- 5 111.11997141 5- 6-20 133.51427598 5- 7- 8 107.55347749 5- 7- 9 116.73490357 5- 7-19 101.43584499 5-16-17 111.16982631 6- 5- 7 86.69532646 6- 5-16 114.94869075 6-20-19 92.87701608 7- 5-16 118.49517926 7- 9-10 107.62671747 7- 9-11 109.58977918 7- 9-12 112.04961862 7-19-20 104.45574374 8- 7- 9 111.18435089 8- 7-19 110.13475016 9- 7-19 109.31655710 9-12-13 111.66892556 9-12-14 110.58440316 9-12-15 111.05135768 10- 9-11 106.77250189 10- 9-12 109.95672788 11- 9-12 110.66208297 13-12-14 107.92720779 13-12-15 107.45323105 14-12-15 107.99913528 16-17-18 101.57013215 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 516.44310995 Eigenvalues of metric 1 0.190E-02 0.316E-02 0.352E-02 0.566E-02 0.778E-02 0.980E-02 0.124E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 488.636 MB (compressed) written to integral file ( 44.8%) Node minimum: 40.632 MB, node maximum: 85.197 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 136332739. AND WROTE 17229599. INTEGRALS IN 50 RECORDS. CPU TIME: 2.39 SEC, REAL TIME: 4.08 SEC SORT2 READ 121023009. AND WROTE 135655156. INTEGRALS IN 2198 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.55 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 * 4.56 3.90 0.16 0.36 REAL TIME * 8.78 SEC DISK USED * 2.03 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> = 0.999829 < 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> = 0.999645 <11.1|11.1> = 0.999692 <12.1|12.1> = 0.999614 <13.1|13.1> = 0.999572 <14.1|14.1> = 0.999800 <15.1|15.1> = 0.999805 <16.1|16.1> = 0.999668 <17.1|17.1> = 0.999689 <18.1|18.1> = 0.999213 <19.1|19.1> = 0.998205 <20.1|20.1> = 0.998166 <21.1|21.1> = 0.998296 <22.1|22.1> = 0.998708 <23.1|23.1> = 0.997768 <24.1|24.1> = 0.998297 <25.1|25.1> = 0.998137 <26.1|26.1> = 0.998864 <27.1|27.1> = 0.998282 <28.1|28.1> = 0.998158 <29.1|29.1> = 0.998722 <30.1|30.1> = 0.998062 <31.1|31.1> = 0.998400 <32.1|32.1> = 0.997108 <33.1|33.1> = 0.997389 <34.1|34.1> = 0.995888 <35.1|35.1> = 0.996673 <36.1|36.1> = 0.996272 <37.1|37.1> = 0.995936 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 -494.27780359 1395.328331 -0.08581 0.12135 0.10343 0 start 2 0.000D+00 0.126D-01 -494.84118820 1383.556818 -0.00791 0.12132 0.08508 1 diag,B 3 0.210D-01 0.277D-02 -494.89017401 1384.492128 0.02833 0.27086 0.18700 2 diag,B 4 0.643D-02 0.998D-03 -494.89910618 1384.077685 0.01818 0.30737 0.17444 3 diag,B 5 0.237D-02 0.366D-03 -494.90133814 1384.035057 0.04839 0.37296 0.20777 4 diag,B 6 0.101D-02 0.168D-03 -494.90203416 1384.115609 0.05393 0.40575 0.21625 5 diag,B 7 0.486D-03 0.874D-04 -494.90239755 1384.097961 0.06777 0.43363 0.23151 6 diag,B 8 0.220D-03 0.761D-04 -494.90276856 1384.101128 0.07754 0.46268 0.24662 7 orth 9 0.224D-03 0.657D-04 -494.90338639 1384.108644 0.09705 0.51659 0.27748 8 diag,B 10 0.427D-03 0.538D-04 -494.90421646 1384.102390 0.12687 0.61105 0.33142 9 diag,B 11 0.773D-03 0.387D-04 -494.90444084 1384.107544 0.13535 0.64171 0.35005 9 diag,B 12 0.286D-03 0.316D-04 -494.90482011 1384.115578 0.15770 0.72408 0.39829 9 diag,B 13 0.783D-03 0.248D-04 -494.90483948 1384.120002 0.15851 0.72927 0.40191 9 diag,B 14 0.774D-04 0.126D-04 -494.90487268 1384.123052 0.16569 0.75481 0.41690 9 diag,B 15 0.255D-03 0.957D-05 -494.90487539 1384.125869 0.16688 0.75926 0.41949 9 diag,B 16 0.360D-04 0.388D-05 -494.90487609 1384.125603 0.16763 0.76151 0.42070 9 diag,B 17 0.188D-04 0.366D-05 -494.90487665 1384.126311 0.16806 0.76329 0.42170 9 diag,B 18 0.133D-04 0.283D-05 -494.90487718 1384.126584 0.16839 0.76463 0.42233 9 orth 19 0.119D-04 0.183D-05 -494.90487753 1384.126969 0.16853 0.76554 0.42272 9 diag,B 20 0.141D-04 0.991D-06 -494.90487768 1384.127201 0.16904 0.76736 0.42368 9 diag,B 21 0.152D-04 0.643D-06 -494.90487771 1384.127305 0.16914 0.76767 0.42381 9 diag,B 22 0.507D-05 0.228D-06 -494.90487771 1384.127276 0.16918 0.76771 0.42383 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.904877713038 Nuclear energy 516.44310995 One-electron energy -1703.41162582 Two-electron energy 692.06363816 Virial quotient -1.00031273 !RHF STATE 1.1 Dipole moment 0.16918300 0.76771051 0.42382940 Dipole moment /Debye 0.42999213 1.95119768 1.07719633 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.657260 -20.649118 -20.623883 -20.617357 -11.325282 -11.297048 -11.246863 -11.238349 -11.230188 -1.525088 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.493343 -1.269602 -1.184436 -1.069371 -1.026241 -0.941449 -0.862857 -0.791817 -0.739536 -0.737309 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687657 -0.659119 -0.639206 -0.635491 -0.596220 -0.589432 -0.567042 -0.560494 -0.543050 -0.533300 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.517712 -0.515016 -0.504754 -0.480031 -0.463551 -0.424357 -0.398682 0.167105 0.176716 HOMO 37.1 -0.398682 = -10.8487eV LUMO 38.1 0.167105 = 4.5472eV LUMO-HOMO 0.565787 = 15.3958eV ********************************************************************************************************************************** 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 * 9.78 5.22 3.90 0.16 0.36 REAL TIME * 14.80 SEC DISK USED * 2.08 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 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 -0.727304420 0.109772226 3.726620475 2 H 1.00 -2.263104343 0.970836793 4.789173063 3 H 1.00 -0.694106941 -1.910310965 4.110779395 4 H 1.00 1.052572753 0.934711752 4.369424248 5 C 6.00 -1.093919093 0.512536994 0.945789212 6 H 1.00 -3.011984255 -0.890152890 0.149365238 7 C 6.00 0.586052601 -1.045844200 -0.887852967 8 H 1.00 0.367609183 -0.235899967 -2.771868501 9 C 6.00 3.349842128 -1.312437487 -0.190437414 10 H 1.00 4.195930487 -2.664774362 -1.497118304 11 H 1.00 3.511116486 -2.127475367 1.696352194 12 C 6.00 4.749172755 1.201932471 -0.334741121 13 H 1.00 3.982530137 2.576580560 0.994598118 14 H 1.00 6.743967329 0.945579079 0.099249214 15 H 1.00 4.607896808 2.020446508 -2.220418000 16 O 8.00 -1.352270572 3.060113594 0.525405382 17 O 8.00 -1.819930604 3.572698584 -2.070270232 18 H 1.00 -3.636338130 3.708085383 -2.094457507 19 O 8.00 -0.590097158 -3.444880183 -0.775165565 20 O 8.00 -3.156028304 -2.933460193 -1.070523312 Bond lengths in Bohr (Angstrom) 1-2 2.056485253 1-3 2.056554460 1-4 2.064384815 1-5 2.833663404 5-6 2.506153232 ( 1.088245126) ( 1.088281749) ( 1.092425395) ( 1.499510091) ( 1.326199173) 5- 7 2.934808423 5-16 2.594920921 6-20 2.384110211 7- 8 2.062338895 7- 9 2.862864472 ( 1.553033730) ( 1.373173010) ( 1.261616787) ( 1.091342741) ( 1.514962631) 7-19 2.674210230 9-10 2.062060979 9-11 2.061618585 9-12 2.881146655 12-13 2.060228405 ( 1.415131106) ( 1.091195674) ( 1.090961569) ( 1.524637146) ( 1.090225917) 12-14 2.057491207 12-15 2.060509989 16-17 2.686816178 17-18 1.821606684 19-20 2.633019037 ( 1.088777454) ( 1.090374925) ( 1.421801886) ( 0.963952741) ( 1.393333665) Bond angles 1- 5- 6 109.34940192 1- 5- 7 117.62018592 1- 5-16 108.14395410 2- 1- 3 109.07596720 2-1-4 108.40209191 2-1-5 110.54338206 3-1-4 108.68933496 3-1-5 108.96667330 4- 1- 5 111.11997141 5- 6-20 133.51427598 5- 7- 8 107.55347749 5- 7- 9 116.73490357 5- 7-19 101.43584499 5-16-17 111.16982631 6- 5- 7 86.69532646 6- 5-16 114.94869075 6-20-19 92.87701608 7- 5-16 118.49517926 7- 9-10 107.62671747 7- 9-11 109.58977918 7- 9-12 112.04961862 7-19-20 104.45574374 8- 7- 9 111.18435089 8- 7-19 110.13475016 9- 7-19 109.31655710 9-12-13 111.66892556 9-12-14 110.58440316 9-12-15 111.05135768 10- 9-11 106.77250189 10- 9-12 109.95672788 11- 9-12 110.66208297 13-12-14 107.92720779 13-12-15 107.45323105 14-12-15 107.99913528 16-17-18 101.57013215 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 516.44310995 Eigenvalues of metric 1 0.394E-04 0.801E-04 0.114E-03 0.182E-03 0.230E-03 0.289E-03 0.305E-03 0.409E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9263.383 MB (compressed) written to integral file ( 45.7%) Node minimum: 1243.349 MB, node maximum: 1397.490 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 2533981419. AND WROTE 298825242. INTEGRALS IN 858 RECORDS. CPU TIME: 47.87 SEC, REAL TIME: 62.52 SEC SORT2 READ 2088961033. AND WROTE 2330089245. INTEGRALS IN 35175 RECORDS. CPU TIME: 7.22 SEC, REAL TIME: 12.38 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 * 78.45 68.66 5.22 3.90 0.16 0.36 REAL TIME * 104.88 SEC DISK USED * 34.32 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> = 0.999959 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999949 <18.1|18.1> = 0.999914 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999883 <23.1|23.1> = 0.999885 <24.1|24.1> = 0.999918 <25.1|25.1> = 0.999879 <26.1|26.1> = 0.999928 <27.1|27.1> = 0.999916 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999899 <30.1|30.1> = 0.999871 <31.1|31.1> = 0.999890 <32.1|32.1> = 0.999849 <33.1|33.1> = 0.999874 <34.1|34.1> = 0.999862 <35.1|35.1> = 0.999870 <36.1|36.1> = 0.999820 <37.1|37.1> = 0.999837 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 -494.98642729 1384.135516 0.17227 0.76608 0.42455 0 start 2 0.000D+00 0.301D-02 -495.03753895 1384.700269 0.20156 0.74904 0.41612 1 diag,B 3 0.853D-02 0.479D-03 -495.04096657 1384.292314 0.21304 0.75034 0.42483 2 diag,B 4 0.222D-02 0.110D-03 -495.04137215 1384.229845 0.22518 0.75212 0.43522 3 diag,B 5 0.583D-03 0.342D-04 -495.04142353 1384.153403 0.23448 0.75865 0.44386 4 diag,B 6 0.176D-03 0.146D-04 -495.04143416 1384.155313 0.23705 0.76117 0.44671 5 diag,B 7 0.656D-04 0.796D-05 -495.04144099 1384.155709 0.24001 0.76489 0.44985 6 diag,B 8 0.313D-04 0.713D-05 -495.04144759 1384.155845 0.24163 0.76847 0.45205 7 orth 9 0.188D-04 0.623D-05 -495.04145814 1384.156738 0.24398 0.77470 0.45557 8 diag,B 10 0.282D-04 0.548D-05 -495.04147755 1384.156881 0.24899 0.79004 0.46363 9 diag,B 11 0.646D-04 0.387D-05 -495.04148873 1384.156820 0.25369 0.80513 0.47146 9 diag,B 12 0.628D-04 0.222D-05 -495.04149118 1384.157869 0.25548 0.81212 0.47489 9 diag,B 13 0.282D-04 0.136D-05 -495.04149189 1384.158062 0.25643 0.81590 0.47673 9 diag,B 14 0.160D-04 0.850D-06 -495.04149208 1384.158261 0.25657 0.81671 0.47714 9 diag,B 15 0.509D-05 0.615D-06 -495.04149221 1384.158317 0.25678 0.81734 0.47752 9 diag,B 16 0.457D-05 0.396D-06 -495.04149224 1384.158303 0.25678 0.81739 0.47759 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.041492239610 Nuclear energy 516.44310995 One-electron energy -1703.56375373 Two-electron energy 692.07915154 Virial quotient -1.00110576 !RHF STATE 1.1 Dipole moment 0.25677696 0.81739248 0.47758627 Dipole moment /Debye 0.65261919 2.07746837 1.21382372 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662128 -20.651569 -20.621073 -20.617990 -11.329904 -11.298626 -11.242300 -11.235473 -11.224643 -1.527154 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.490252 -1.272169 -1.182495 -1.069895 -1.027538 -0.942728 -0.864094 -0.795387 -0.743451 -0.740458 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.690814 -0.663094 -0.641690 -0.637622 -0.600008 -0.592035 -0.569836 -0.563423 -0.546895 -0.536521 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520432 -0.519290 -0.507834 -0.481696 -0.468547 -0.425329 -0.396657 0.045381 0.054096 HOMO 37.1 -0.396657 = -10.7936eV LUMO 38.1 0.045381 = 1.2349eV LUMO-HOMO 0.442037 = 12.0284eV ********************************************************************************************************************************** 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 * 178.87 100.43 68.66 5.22 3.90 0.16 0.36 REAL TIME * 218.34 SEC DISK USED * 34.48 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: 404.64 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 13.56 sec Construction of ABS: Pseudo-inverse stability 1.24E-10 Smallest eigenvalue of S 1.53E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.03E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.53E-05 (threshold= 1.53E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.43E-10 Smallest eigenvalue of S 1.73E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.73E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.73E-06 (threshold= 1.73E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.42 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.10 sec TOTAL ALPHA BETA Singles Contributions MO -0.007199927 -0.003554481 -0.003645446 Singles Contributions CABS -0.021989790 -0.011180309 -0.010809481 Pure DF-RHF relaxation -0.021852730 CPU time for singles 5.23 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 253.54 sec CPU time for F12 matrices 202.00 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 1.50547988 -2.04693608 -497.11028105 -2.0688E+00 5.00E-01 9.95 1 1 1 0 0 2 1.50448272 -2.04506976 -497.10841473 1.8663E-03 1.50E-04 56.52 0 0 0 1 1 3 1.50483206 -2.04542291 -497.10876788 -3.5316E-04 7.50E-07 114.95 0 0 0 2 2 4 1.50483831 -2.04542427 -497.10876924 -1.3525E-06 3.34E-09 183.77 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50801505 -2.05573927 -497.11908424 -1.0316E-02 4.66E-04 238.81 1 1 1 1 1 6 1.50801211 -2.05573951 -497.11908448 -2.3406E-07 1.44E-08 305.43 1 1 1 2 2 7 1.50801234 -2.05573946 -497.11908443 5.0962E-08 1.50E-11 381.24 1 1 1 3 3 CPU time for iterative RMP2-F12 381.24 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349994439 -0.304944640 -0.023626570 -0.021423229 RMP2-F12/3*C(FIX) -0.339679248 -0.297638264 -0.022066138 -0.019974845 RMP2-F12/3*C(DX) -0.344283571 -0.302125833 -0.022131402 -0.020026336 RMP2-F12/3*C(FIX,DX) -0.379762419 -0.336204232 -0.022885758 -0.020672429 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.698545091 -1.264346357 -0.218447622 -0.215751112 RMP2-F12/3C(FIX) -2.048539530 -1.569290997 -0.242074192 -0.237174341 RMP2-F12/3*C(FIX) -2.038224338 -1.561984621 -0.240513759 -0.235725958 RMP2-F12/3*C(DX) -2.042828662 -1.566472190 -0.240579024 -0.235777449 RMP2-F12/3*C(FIX,DX) -2.078307509 -1.600550589 -0.241333380 -0.236423541 Reference energy -495.041492239610 CABS relaxation correction to RHF -0.021852730342 New reference energy -495.063344969952 RMP2-F12 singles (MO) energy -0.007199927369 RMP2-F12 pair energy -2.048539529889 RMP2-F12 correlation energy -2.055739457258 RMP2-F12/3C(FIX) energy -497.119084427210 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49909705 -1.69991635 -496.74140859 -1.69991635 -0.00542716 0.46D-04 0.20D-02 1 1 1378.88 2 1.50399611 -1.70573497 -496.74722721 -0.00581862 -0.00000733 0.64D-06 0.33D-05 2 2 1468.09 3 1.50412332 -1.70581302 -496.74730526 -0.00007805 -0.00000004 0.20D-07 0.12D-07 3 3 1540.11 4 1.50412484 -1.70581259 -496.74730483 0.00000043 0.00000000 0.66D-09 0.41D-10 4 4 1634.10 Norm of t1 vector: 0.06199182 S-energy: -0.00609089 T1 diagnostic: 0.00034649 Norm of t2 vector: 0.70730606 P-energy: -1.69972171 Alpha-Beta: -1.26633622 Alpha-Alpha: -0.21827213 Beta-Beta: -0.21511336 Spin contamination 0.00000000 Reference energy -495.063344969950 RHF-RMP2 correlation energy -1.705812594914 !RHF-RMP2 energy -496.769157564864 (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 1.48428101 -1.65904588 -496.70053812 -1.65904588 -0.04963322 0.95D-02 0.87D-02 0 0 3421.61 2 1.52210070 -1.70103641 -496.74252865 -0.04199053 -0.00451682 0.46D-03 0.14D-02 1 1 5722.58 3 1.53728660 -1.70821579 -496.74970803 -0.00717938 -0.00079734 0.46D-03 0.13D-03 2 2 7908.75 4 1.54778712 -1.71401595 -496.75550819 -0.00580016 -0.00012839 0.83D-04 0.25D-04 3 3 9320.32 5 1.55211793 -1.71458928 -496.75608152 -0.00057333 -0.00004739 0.54D-04 0.39D-05 4 4 11182.46 6 1.55479178 -1.71476128 -496.75625352 -0.00017200 -0.00002050 0.22D-04 0.26D-05 5 5 12593.53 7 1.55784572 -1.71501927 -496.75651151 -0.00025799 -0.00000759 0.84D-05 0.86D-06 6 6 13954.30 8 1.55931842 -1.71503541 -496.75652765 -0.00001614 -0.00000377 0.41D-05 0.42D-06 6 2 15458.02 9 1.56060157 -1.71513276 -496.75662500 -0.00009736 -0.00000177 0.18D-05 0.21D-06 6 1 16957.13 10 1.56144984 -1.71515890 -496.75665114 -0.00002613 -0.00000060 0.57D-06 0.79D-07 6 3 18978.03 11 1.56200098 -1.71516769 -496.75665993 -0.00000879 -0.00000017 0.14D-06 0.27D-07 6 4 21765.99 12 1.56212601 -1.71516094 -496.75665318 0.00000675 -0.00000004 0.27D-07 0.85D-08 6 5 23208.85 13 1.56218653 -1.71515395 -496.75664619 0.00000699 -0.00000001 0.80D-08 0.25D-08 6 6 25265.15 14 1.56218915 -1.71515048 -496.75664272 0.00000347 0.00000000 0.21D-08 0.44D-09 6 2 27241.17 15 1.56216916 -1.71514945 -496.75664169 0.00000103 0.00000000 0.61D-09 0.19D-09 6 3 29036.48 Norm of t1 vector: 0.19146611 S-energy: -0.00607296 T1 diagnostic: 0.01724072 D1 diagnostic: 0.09152962 Norm of t2 vector: 0.72492061 P-energy: -1.70907649 Alpha-Beta: -1.32275920 Alpha-Alpha: -0.19440579 Beta-Beta: -0.19191150 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 0.09450611 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.041492239608 CABS relaxation correction to RHF -0.021852730342 New reference energy -495.063344969950 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006072964495 RCCSD-F12a pair energy -2.047438182238 RCCSD-F12a correlation energy -2.053511146733 Triples (T) contribution -0.073685028527 Total correlation energy -2.127196175260 RHF-RCCSD-F12a energy -497.116856116683 RHF-RCCSD[T]-F12a energy -497.193893532215 RHF-RCCSD-T-F12a energy -497.189226016014 !RHF-RCCSD(T)-F12a energy -497.190541145210 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 * 65011.33 64832.46 100.43 68.66 5.22 3.90 0.16 0.36 REAL TIME * 77140.55 SEC DISK USED * 145.02 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 -497.19054115 -495.04149224 -494.90487771 -488.63166986 ********************************************************************************************************************************** Variable memory released