Primary working directories : /scratch/9518511 Secondary working directories : /scratch/9518511 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/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 /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 node118.steno.dcsc.ku.dk 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 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 H 2.520077856 -0.3888507986 1.9785785408 C 2.5587351342 0.4058664163 1.2340084753 H 2.2391723278 1.338239113 1.700779358 H 3.5962426709 0.5291107876 0.915958797 C 1.6710992645 0.0586318086 0.0414157581 C 0.2384143568 -0.1769938845 0.52248647 H -0.1081950566 0.724790598 1.0304862668 H 0.2722220421 -0.9715796384 1.2727937819 C -0.7464576648 -0.565716166 -0.5736300134 H -0.3513393153 -1.4124772968 -1.1368548961 H -0.8920792323 0.2524848481 -1.2796278951 C -2.1019105497 -0.9652830795 -0.034762012 H -2.7817212671 -1.2708172106 -0.8288016209 H -2.0284759753 -1.7535541888 0.7142176005 C 1.7490254187 1.1606936852 -1.0131949368 H 1.3355915421 2.095231632 -0.6323956856 H 1.2034524237 0.8790714669 -1.9121050394 H 2.7888826428 1.3440216878 -1.292185611 O 2.0936754289 -1.1844100415 -0.5241037569 H 2.9893310877 -1.0846071203 -0.8489291102 O -2.7415383951 0.1229946955 0.6796165662 O -3.1157837399 1.0722316863 -0.1279210369 } 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= 0.27 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/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 09-Apr-18 TIME: 09:55:55 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2327000000 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 4.762256978 -0.734821515 3.738971572 2 C 6.00 4.835308646 0.766976373 2.331938062 3 H 1.00 4.231422461 2.528905422 3.214007197 4 H 1.00 6.795913750 0.999874482 1.730911274 5 C 6.00 3.157919948 0.110798061 0.078264440 6 C 6.00 0.450537840 -0.334469969 0.987356336 7 H 1.00 -0.204459026 1.369655733 1.947336826 8 H 1.00 0.514425107 -1.836019431 2.405231670 9 C 6.00 -1.410600555 -1.069048622 -1.084003626 10 H 1.00 -0.663935085 -2.669195258 -2.148344405 11 H 1.00 -1.685785437 0.477127215 -2.418146272 12 C 6.00 -3.972035292 -1.824120660 -0.065690682 13 H 1.00 -5.256691369 -2.401496491 -1.566208081 14 H 1.00 -3.833264057 -3.313737173 1.349675663 15 C 6.00 3.305179038 2.193393187 -1.914660948 16 H 1.00 2.523902238 3.959413966 -1.195054652 17 H 1.00 2.274195493 1.661204322 -3.613354859 18 H 1.00 5.270224408 2.539832905 -2.441876916 19 O 8.00 3.956473169 -2.238210606 -0.990412565 20 H 1.00 5.649017072 -2.049610418 -1.604243523 21 O 8.00 -5.180756746 0.232426290 1.284289184 22 O 8.00 -5.887977953 2.026224237 -0.241735726 Bond lengths in Bohr (Angstrom) 1-2 2.059241788 2-3 2.060853818 2-4 2.063842800 2-5 2.885003919 5-6 2.890437609 ( 1.089703822) ( 1.090556871) ( 1.092138573) ( 1.526678322) ( 1.529553707) 5-15 2.886284689 5-19 2.701406949 6- 7 2.062674924 6- 8 2.066180736 6- 9 2.879926043 ( 1.527356076) ( 1.429522990) ( 1.091520560) ( 1.093375755) ( 1.523991226) 9-10 2.061746802 9-11 2.060660825 9-12 2.857978821 12-13 2.057973894 12-14 2.059484573 ( 1.091029418) ( 1.090454744) ( 1.512377256) ( 1.089032882) ( 1.089832298) 12-21 2.740955773 15-16 2.060838677 15-17 2.057112797 15-18 2.063826654 19-20 1.810266097 ( 1.450451326) ( 1.090548859) ( 1.088577209) ( 1.092130029) ( 0.957951561) 21-22 2.458988600 ( 1.301240725) Bond angles 1-2-3 108.70326948 1-2-4 108.35969906 1-2-5 110.31947598 2-5-6 109.50817096 2- 5-15 110.21877470 2- 5-19 109.56854111 3- 2- 4 107.85054986 3- 2- 5 111.00393798 4-2-5 110.51847696 5-6-7 108.45403626 5-6-8 107.38675250 5-6-9 114.73343110 5-15-16 110.97010244 5-15-17 110.97349959 5-15-18 110.24814929 5-19-20 108.65878222 6- 5-15 112.09298595 6- 5-19 105.50694683 6- 9-10 109.58581557 6- 9-11 111.13559986 6- 9-12 112.97379562 7- 6- 8 106.90857833 7- 6- 9 109.89246712 8- 6- 9 109.15843913 9-12-13 111.94982416 9-12-14 112.05964073 9-12-21 111.86915967 10- 9-11 107.24607099 10- 9-12 107.66578750 11- 9-12 108.01308637 12-21-22 111.62385113 13-12-14 109.89041992 13-12-21 107.11753796 14-12-21 103.52815545 15- 5-19 109.82731193 16-15-17 108.66525106 16-15-18 107.83714448 17-15-18 108.03949704 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 488.22879398 Eigenvalues of metric 1 0.198E+00 0.210E+00 0.225E+00 0.232E+00 0.266E+00 0.303E+00 0.340E+00 0.350E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 65.0%) Node minimum: 2.621 MB, node maximum: 2.621 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 488205. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 488205 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1524756. AND WROTE 388106. INTEGRALS IN 2 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.06 SEC SORT2 READ 1176094. AND WROTE 1464616. INTEGRALS IN 30 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 487635. Node maximum: 488776. 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 * 0.67 0.57 REAL TIME * 1.27 SEC DISK USED * 29.52 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 -453.35440881 1305.928555 1.45630 -0.50867 0.12320 0 start 2 0.000D+00 0.963D-02 -453.48014472 1302.416373 0.99211 -0.32394 -0.31554 1 diag,B 3 0.151D-01 0.255D-02 -453.49331301 1301.453490 0.85058 -0.22463 -0.23930 2 diag,B 4 0.377D-02 0.123D-02 -453.50089307 1301.173092 0.75570 -0.11778 -0.24475 3 diag,B 5 0.284D-02 0.817D-03 -453.50491122 1301.131982 0.72038 -0.07768 -0.24674 4 diag,B 6 0.197D-02 0.572D-03 -453.50821286 1301.081173 0.68809 -0.05491 -0.24988 5 diag,B 7 0.353D-02 0.116D-03 -453.50822276 1301.109960 0.69126 -0.05059 -0.25975 6 fixocc 8 0.249D-03 0.625D-04 -453.50823756 1301.099604 0.69036 -0.05014 -0.25652 7 diag,B 9 0.295D-03 0.167D-04 -453.50823849 1301.103280 0.69151 -0.04975 -0.25707 8 diag,B 10 0.654D-04 0.420D-05 -453.50823854 1301.102418 0.69167 -0.04983 -0.25680 9 orth 11 0.200D-04 0.176D-05 -453.50823855 1301.102713 0.69170 -0.04980 -0.25688 9 diag,B 12 0.531D-05 0.295D-06 -453.50823855 1301.102708 0.69169 -0.04979 -0.25688 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.508238549160 Nuclear energy 488.22879398 One-electron energy -1592.28838639 Two-electron energy 650.55135387 Virial quotient -1.00873730 !RHF STATE 1.1 Dipole moment 0.69168629 -0.04979477 -0.25688413 Dipole moment /Debye 1.75797605 -0.12655740 -0.65289157 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.343653 -20.327378 -20.239539 -11.104803 -11.101678 -11.052409 -11.046211 -11.039570 -11.038923 -1.453797 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.288650 -1.087361 -1.035720 -0.976844 -0.907926 -0.879626 -0.777986 -0.719693 -0.638604 -0.619459 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.601408 -0.589768 -0.568312 -0.548208 -0.543723 -0.524203 -0.514618 -0.487930 -0.470477 -0.462633 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.449695 -0.437740 -0.418139 -0.384149 -0.345327 -0.340645 -0.452063 0.513553 0.533993 HOMO 37.1 -0.452063 = -12.3013eV LUMO 38.1 0.513553 = 13.9745eV LUMO-HOMO 0.965616 = 26.2758eV ********************************************************************************************************************************** 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 * 0.84 0.17 0.57 REAL TIME * 1.59 SEC DISK USED * 73.23 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 4.762256978 -0.734821515 3.738971572 2 C 6.00 4.835308646 0.766976373 2.331938062 3 H 1.00 4.231422461 2.528905422 3.214007197 4 H 1.00 6.795913750 0.999874482 1.730911274 5 C 6.00 3.157919948 0.110798061 0.078264440 6 C 6.00 0.450537840 -0.334469969 0.987356336 7 H 1.00 -0.204459026 1.369655733 1.947336826 8 H 1.00 0.514425107 -1.836019431 2.405231670 9 C 6.00 -1.410600555 -1.069048622 -1.084003626 10 H 1.00 -0.663935085 -2.669195258 -2.148344405 11 H 1.00 -1.685785437 0.477127215 -2.418146272 12 C 6.00 -3.972035292 -1.824120660 -0.065690682 13 H 1.00 -5.256691369 -2.401496491 -1.566208081 14 H 1.00 -3.833264057 -3.313737173 1.349675663 15 C 6.00 3.305179038 2.193393187 -1.914660948 16 H 1.00 2.523902238 3.959413966 -1.195054652 17 H 1.00 2.274195493 1.661204322 -3.613354859 18 H 1.00 5.270224408 2.539832905 -2.441876916 19 O 8.00 3.956473169 -2.238210606 -0.990412565 20 H 1.00 5.649017072 -2.049610418 -1.604243523 21 O 8.00 -5.180756746 0.232426290 1.284289184 22 O 8.00 -5.887977953 2.026224237 -0.241735726 Bond lengths in Bohr (Angstrom) 1-2 2.059241788 2-3 2.060853818 2-4 2.063842800 2-5 2.885003919 5-6 2.890437609 ( 1.089703822) ( 1.090556871) ( 1.092138573) ( 1.526678322) ( 1.529553707) 5-15 2.886284689 5-19 2.701406949 6- 7 2.062674924 6- 8 2.066180736 6- 9 2.879926043 ( 1.527356076) ( 1.429522990) ( 1.091520560) ( 1.093375755) ( 1.523991226) 9-10 2.061746802 9-11 2.060660825 9-12 2.857978821 12-13 2.057973894 12-14 2.059484573 ( 1.091029418) ( 1.090454744) ( 1.512377256) ( 1.089032882) ( 1.089832298) 12-21 2.740955773 15-16 2.060838677 15-17 2.057112797 15-18 2.063826654 19-20 1.810266097 ( 1.450451326) ( 1.090548859) ( 1.088577209) ( 1.092130029) ( 0.957951561) 21-22 2.458988600 ( 1.301240725) Bond angles 1-2-3 108.70326948 1-2-4 108.35969906 1-2-5 110.31947598 2-5-6 109.50817096 2- 5-15 110.21877470 2- 5-19 109.56854111 3- 2- 4 107.85054986 3- 2- 5 111.00393798 4-2-5 110.51847696 5-6-7 108.45403626 5-6-8 107.38675250 5-6-9 114.73343110 5-15-16 110.97010244 5-15-17 110.97349959 5-15-18 110.24814929 5-19-20 108.65878222 6- 5-15 112.09298595 6- 5-19 105.50694683 6- 9-10 109.58581557 6- 9-11 111.13559986 6- 9-12 112.97379562 7- 6- 8 106.90857833 7- 6- 9 109.89246712 8- 6- 9 109.15843913 9-12-13 111.94982416 9-12-14 112.05964073 9-12-21 111.86915967 10- 9-11 107.24607099 10- 9-12 107.66578750 11- 9-12 108.01308637 12-21-22 111.62385113 13-12-14 109.89041992 13-12-21 107.11753796 14-12-21 103.52815545 15- 5-19 109.82731193 16-15-17 108.66525106 16-15-18 107.83714448 17-15-18 108.03949704 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 488.22879398 Eigenvalues of metric 1 0.161E-02 0.284E-02 0.354E-02 0.463E-02 0.553E-02 0.697E-02 0.114E-01 0.137E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 536.871 MB (compressed) written to integral file ( 43.1%) Node minimum: 175.636 MB, node maximum: 184.549 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 56043984. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 155819136. AND WROTE 45314657. INTEGRALS IN 132 RECORDS. CPU TIME: 2.23 SEC, REAL TIME: 2.86 SEC SORT2 READ 135873291. AND WROTE 168113616. INTEGRALS IN 2022 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.21 SEC Node minimum: 56031760. Node maximum: 56043984. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 * 9.03 8.18 0.17 0.57 REAL TIME * 11.14 SEC DISK USED * 2.20 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> = 0.999839 < 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> = 0.999503 <11.1|11.1> = 0.999762 <12.1|12.1> = 0.999552 <13.1|13.1> = 0.999790 <14.1|14.1> = 0.999755 <15.1|15.1> = 0.999864 <16.1|16.1> = 0.999702 <17.1|17.1> = 0.999551 <18.1|18.1> = 0.999472 <19.1|19.1> = 0.998986 <20.1|20.1> = 0.998922 <21.1|21.1> = 0.998194 <22.1|22.1> = 0.998801 <23.1|23.1> = 0.998821 <24.1|24.1> = 0.998265 <25.1|25.1> = 0.998463 <26.1|26.1> = 0.999229 <27.1|27.1> = 0.999007 <28.1|28.1> = 0.998907 <29.1|29.1> = 0.998124 <30.1|30.1> = 0.998397 <31.1|31.1> = 0.998419 <32.1|32.1> = 0.998789 <33.1|33.1> = 0.997602 <34.1|34.1> = 0.998020 <35.1|35.1> = 0.996196 <36.1|36.1> = 0.996111 <37.1|37.1> = 0.994826 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 -458.70515426 1306.896108 0.69429 -0.04436 -0.27187 0 start 2 0.000D+00 0.114D-01 -459.21201298 1297.302039 0.61040 -0.10445 -0.21405 1 diag,B 3 0.193D-01 0.260D-02 -459.25833996 1298.277620 0.78501 -0.11034 -0.25590 2 diag,B 4 0.581D-02 0.932D-03 -459.26669218 1297.613882 0.84192 -0.16521 -0.27865 3 diag,B 5 0.211D-02 0.360D-03 -459.26863778 1297.675032 0.88794 -0.17728 -0.28989 4 diag,B 6 0.939D-03 0.133D-03 -459.26897558 1297.672254 0.91021 -0.19921 -0.29395 5 diag,B 7 0.430D-03 0.427D-04 -459.26901371 1297.674592 0.91521 -0.20238 -0.29548 6 diag,B 8 0.108D-03 0.199D-04 -459.26903004 1297.676005 0.91778 -0.20631 -0.29452 7 orth 9 0.578D-04 0.120D-04 -459.26903568 1297.677319 0.91891 -0.20774 -0.29464 8 diag,B 10 0.277D-04 0.676D-05 -459.26903855 1297.675210 0.91976 -0.20869 -0.29423 9 diag,B 11 0.239D-04 0.321D-05 -459.26903907 1297.674147 0.92011 -0.20902 -0.29420 9 diag,B 12 0.122D-04 0.102D-05 -459.26903912 1297.674010 0.92016 -0.20904 -0.29419 9 diag,B 13 0.312D-05 0.575D-06 -459.26903916 1297.673909 0.92017 -0.20907 -0.29417 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.269039164002 Nuclear energy 488.22879398 One-electron energy -1596.33478770 Two-electron energy 648.83695456 Virial quotient -1.00023203 !RHF STATE 1.1 Dipole moment 0.92017233 -0.20907494 -0.29416614 Dipole moment /Debye 2.33869160 -0.53138068 -0.74764677 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.645756 -20.640503 -20.552420 -11.291529 -11.287223 -11.228183 -11.224508 -11.223925 -11.223043 -1.542951 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.362756 -1.164947 -1.085853 -1.025499 -0.945977 -0.927098 -0.827843 -0.770971 -0.703580 -0.681360 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.675200 -0.653918 -0.626061 -0.610412 -0.595838 -0.576238 -0.561151 -0.539031 -0.523007 -0.515124 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.501915 -0.499242 -0.481646 -0.459350 -0.451146 -0.430355 -0.549710 0.166046 0.200971 HOMO 37.1 -0.549710 = -14.9584eV LUMO 38.1 0.166046 = 4.5183eV LUMO-HOMO 0.715756 = 19.4767eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 * 16.59 7.57 8.18 0.17 0.57 REAL TIME * 19.14 SEC DISK USED * 2.23 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 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 4.762256978 -0.734821515 3.738971572 2 C 6.00 4.835308646 0.766976373 2.331938062 3 H 1.00 4.231422461 2.528905422 3.214007197 4 H 1.00 6.795913750 0.999874482 1.730911274 5 C 6.00 3.157919948 0.110798061 0.078264440 6 C 6.00 0.450537840 -0.334469969 0.987356336 7 H 1.00 -0.204459026 1.369655733 1.947336826 8 H 1.00 0.514425107 -1.836019431 2.405231670 9 C 6.00 -1.410600555 -1.069048622 -1.084003626 10 H 1.00 -0.663935085 -2.669195258 -2.148344405 11 H 1.00 -1.685785437 0.477127215 -2.418146272 12 C 6.00 -3.972035292 -1.824120660 -0.065690682 13 H 1.00 -5.256691369 -2.401496491 -1.566208081 14 H 1.00 -3.833264057 -3.313737173 1.349675663 15 C 6.00 3.305179038 2.193393187 -1.914660948 16 H 1.00 2.523902238 3.959413966 -1.195054652 17 H 1.00 2.274195493 1.661204322 -3.613354859 18 H 1.00 5.270224408 2.539832905 -2.441876916 19 O 8.00 3.956473169 -2.238210606 -0.990412565 20 H 1.00 5.649017072 -2.049610418 -1.604243523 21 O 8.00 -5.180756746 0.232426290 1.284289184 22 O 8.00 -5.887977953 2.026224237 -0.241735726 Bond lengths in Bohr (Angstrom) 1-2 2.059241788 2-3 2.060853818 2-4 2.063842800 2-5 2.885003919 5-6 2.890437609 ( 1.089703822) ( 1.090556871) ( 1.092138573) ( 1.526678322) ( 1.529553707) 5-15 2.886284689 5-19 2.701406949 6- 7 2.062674924 6- 8 2.066180736 6- 9 2.879926043 ( 1.527356076) ( 1.429522990) ( 1.091520560) ( 1.093375755) ( 1.523991226) 9-10 2.061746802 9-11 2.060660825 9-12 2.857978821 12-13 2.057973894 12-14 2.059484573 ( 1.091029418) ( 1.090454744) ( 1.512377256) ( 1.089032882) ( 1.089832298) 12-21 2.740955773 15-16 2.060838677 15-17 2.057112797 15-18 2.063826654 19-20 1.810266097 ( 1.450451326) ( 1.090548859) ( 1.088577209) ( 1.092130029) ( 0.957951561) 21-22 2.458988600 ( 1.301240725) Bond angles 1-2-3 108.70326948 1-2-4 108.35969906 1-2-5 110.31947598 2-5-6 109.50817096 2- 5-15 110.21877470 2- 5-19 109.56854111 3- 2- 4 107.85054986 3- 2- 5 111.00393798 4-2-5 110.51847696 5-6-7 108.45403626 5-6-8 107.38675250 5-6-9 114.73343110 5-15-16 110.97010244 5-15-17 110.97349959 5-15-18 110.24814929 5-19-20 108.65878222 6- 5-15 112.09298595 6- 5-19 105.50694683 6- 9-10 109.58581557 6- 9-11 111.13559986 6- 9-12 112.97379562 7- 6- 8 106.90857833 7- 6- 9 109.89246712 8- 6- 9 109.15843913 9-12-13 111.94982416 9-12-14 112.05964073 9-12-21 111.86915967 10- 9-11 107.24607099 10- 9-12 107.66578750 11- 9-12 108.01308637 12-21-22 111.62385113 13-12-14 109.89041992 13-12-21 107.11753796 14-12-21 103.52815545 15- 5-19 109.82731193 16-15-17 108.66525106 16-15-18 107.83714448 17-15-18 108.03949704 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 488.22879398 Eigenvalues of metric 1 0.298E-04 0.561E-04 0.112E-03 0.125E-03 0.190E-03 0.196E-03 0.292E-03 0.410E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10147.332 MB (compressed) written to integral file ( 41.7%) Node minimum: 3338.928 MB, node maximum: 3446.407 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 939488553. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3038910193. AND WROTE 771606340. INTEGRALS IN 2224 RECORDS. CPU TIME: 39.94 SEC, REAL TIME: 52.92 SEC SORT2 READ 2323941022. AND WROTE 2818390581. INTEGRALS IN 39441 RECORDS. CPU TIME: 13.11 SEC, REAL TIME: 19.01 SEC Node minimum: 939438501. Node maximum: 939488553. 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 * 104.04 87.44 7.57 8.18 0.17 0.57 REAL TIME * 127.88 SEC DISK USED * 37.93 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> = 0.999946 <11.1|11.1> = 0.999957 <12.1|12.1> = 0.999947 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999955 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999940 <18.1|18.1> = 0.999935 <19.1|19.1> = 0.999901 <20.1|20.1> = 0.999896 <21.1|21.1> = 0.999913 <22.1|22.1> = 0.999894 <23.1|23.1> = 0.999913 <24.1|24.1> = 0.999902 <25.1|25.1> = 0.999925 <26.1|26.1> = 0.999921 <27.1|27.1> = 0.999915 <28.1|28.1> = 0.999904 <29.1|29.1> = 0.999897 <30.1|30.1> = 0.999915 <31.1|31.1> = 0.999868 <32.1|32.1> = 0.999892 <33.1|33.1> = 0.999899 <34.1|34.1> = 0.999837 <35.1|35.1> = 0.999865 <36.1|36.1> = 0.999841 <37.1|37.1> = 0.999814 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 -459.34419225 1297.679231 0.92104 -0.20941 -0.29338 0 start 2 0.000D+00 0.276D-02 -459.39003039 1298.063338 0.90097 -0.20064 -0.26626 1 diag,B 3 0.873D-02 0.445D-03 -459.39320053 1297.757085 0.89804 -0.18215 -0.26070 2 diag,B 4 0.226D-02 0.103D-03 -459.39359543 1297.701933 0.90216 -0.17399 -0.25916 3 diag,B 5 0.602D-03 0.315D-04 -459.39363915 1297.642447 0.90582 -0.17118 -0.25874 4 diag,B 6 0.164D-03 0.104D-04 -459.39364343 1297.649171 0.90777 -0.17024 -0.25937 5 diag,B 7 0.713D-04 0.410D-05 -459.39364404 1297.648396 0.90852 -0.17044 -0.25911 6 diag,B 8 0.277D-04 0.174D-05 -459.39364421 1297.648616 0.90882 -0.17040 -0.25921 7 orth 9 0.904D-05 0.825D-06 -459.39364429 1297.648970 0.90888 -0.17044 -0.25916 8 diag,B 10 0.390D-05 0.689D-06 -459.39364447 1297.648743 0.90889 -0.17050 -0.25914 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.393644465352 Nuclear energy 488.22879398 One-electron energy -1596.44681003 Two-electron energy 648.82437158 Virial quotient -1.00092822 !RHF STATE 1.1 Dipole moment 0.90888710 -0.17049632 -0.25914175 Dipole moment /Debye 2.31000928 -0.43333003 -0.65862950 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649469 -20.645760 -20.555838 -11.289802 -11.289170 -11.224723 -11.221694 -11.218788 -11.217761 -1.542698 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.366869 -1.165939 -1.086750 -1.026075 -0.946589 -0.928016 -0.829591 -0.774201 -0.706494 -0.685223 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.678895 -0.657480 -0.629056 -0.613335 -0.598473 -0.579412 -0.563866 -0.541569 -0.525886 -0.517594 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.506443 -0.501960 -0.484279 -0.463274 -0.454303 -0.434682 -0.554038 0.044790 0.054172 HOMO 37.1 -0.554038 = -15.0761eV LUMO 38.1 0.044790 = 1.2188eV LUMO-HOMO 0.598829 = 16.2950eV ********************************************************************************************************************************** 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 * 215.53 111.49 87.44 7.57 8.18 0.17 0.57 REAL TIME * 246.48 SEC DISK USED * 38.00 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: 325.00 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 18.96 sec Construction of ABS: Pseudo-inverse stability 1.66E-10 Smallest eigenvalue of S 2.26E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.51E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.26E-05 (threshold= 2.26E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 6.28E-10 Smallest eigenvalue of S 2.37E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.37E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.37E-06 (threshold= 2.37E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.56 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.99 sec TOTAL ALPHA BETA Singles Contributions MO -0.004385874 -0.002181311 -0.002204562 Singles Contributions CABS -0.021013345 -0.010552248 -0.010461098 Pure DF-RHF relaxation -0.020713663 CPU time for singles 5.69 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 471.09 sec CPU time for F12 matrices 118.08 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 1.46807149 -1.91727484 -461.33163296 -1.9380E+00 4.66E-01 5.46 1 1 1 0 0 2 1.46796480 -1.91662462 -461.33098275 6.5021E-04 1.39E-04 33.87 0 0 0 1 1 3 1.46828256 -1.91701545 -461.33137358 -3.9083E-04 1.20E-06 66.25 0 0 0 2 2 4 1.46828924 -1.91701802 -461.33137615 -2.5701E-06 7.39E-09 102.14 0 0 0 3 3 5 1.46829008 -1.91701804 -461.33137617 -1.5518E-08 7.99E-11 141.64 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47142872 -1.92709539 -461.34145352 -1.0077E-02 4.56E-04 174.14 1 1 1 1 1 7 1.47142608 -1.92709639 -461.34145452 -1.0007E-06 1.73E-08 210.46 1 1 1 2 2 8 1.47142643 -1.92709620 -461.34145433 1.8751E-07 4.81E-11 250.27 1 1 1 3 3 CPU time for iterative RMP2-F12 250.27 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.329261008 -0.288523387 -0.021636519 -0.019101103 RMP2-F12/3*C(FIX) -0.319182842 -0.281225351 -0.020199850 -0.017757641 RMP2-F12/3*C(DX) -0.322708030 -0.284647226 -0.020267822 -0.017792982 RMP2-F12/3*C(FIX,DX) -0.352176744 -0.313310747 -0.020806283 -0.018059714 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.593449321 -1.198335280 -0.200846639 -0.194267403 RMP2-F12/3C(FIX) -1.922710330 -1.486858666 -0.222483158 -0.213368506 RMP2-F12/3*C(FIX) -1.912632164 -1.479560631 -0.221046489 -0.212025044 RMP2-F12/3*C(DX) -1.916157352 -1.482982506 -0.221114461 -0.212060385 RMP2-F12/3*C(FIX,DX) -1.945626066 -1.511646027 -0.221652922 -0.212327117 Reference energy -459.393644465352 CABS relaxation correction to RHF -0.020713663439 New reference energy -459.414358128791 RMP2-F12 singles (MO) energy -0.004385873725 RMP2-F12 pair energy -1.922710329541 RMP2-F12 correlation energy -1.927096203266 RMP2-F12/3C(FIX) energy -461.341454332057 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46323960 -1.59240603 -460.98605049 -1.59240603 -0.00524537 0.18D-04 0.19D-02 1 1 1253.88 2 1.46773989 -1.59803318 -460.99167765 -0.00562716 -0.00000596 0.55D-06 0.23D-05 2 2 1291.55 3 1.46783194 -1.59809508 -460.99173955 -0.00006190 -0.00000004 0.25D-07 0.94D-08 3 3 1330.61 4 1.46783282 -1.59809481 -460.99173927 0.00000028 0.00000000 0.70D-09 0.11D-09 4 4 1370.39 Norm of t1 vector: 0.03735818 S-energy: -0.00362240 T1 diagnostic: 0.00044101 Norm of t2 vector: 0.68296207 P-energy: -1.59447241 Alpha-Beta: -1.19999883 Alpha-Alpha: -0.20068658 Beta-Beta: -0.19378699 Spin contamination 0.00000000 Reference energy -459.414358128790 RHF-RMP2 correlation energy -1.598094807932 !RHF-RMP2 energy -461.012452936722 (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 1.47078551 -1.58354413 -460.97718860 -1.58354413 -0.04505555 0.93D-02 0.80D-02 1 1 3412.82 2 1.50934634 -1.62346905 -461.01711352 -0.03992492 -0.00438500 0.72D-03 0.12D-02 2 2 5451.79 3 1.52990529 -1.63322500 -461.02686947 -0.00975595 -0.00085757 0.65D-03 0.86D-04 3 3 7489.83 4 1.54220583 -1.63697154 -461.03061600 -0.00374653 -0.00029125 0.22D-03 0.30D-04 4 4 9524.98 5 1.55354378 -1.63848707 -461.03213153 -0.00151553 -0.00009022 0.79D-04 0.68D-05 5 5 11562.15 6 1.56263285 -1.63929351 -461.03293797 -0.00080644 -0.00001201 0.61D-05 0.22D-05 6 6 13603.75 7 1.56534642 -1.63951270 -461.03315716 -0.00021919 -0.00000188 0.97D-06 0.34D-06 6 2 15649.07 8 1.56573563 -1.63955980 -461.03320427 -0.00004710 -0.00000029 0.13D-06 0.61D-07 6 1 17688.51 9 1.56587468 -1.63957074 -461.03321520 -0.00001094 -0.00000006 0.42D-07 0.95D-08 6 3 19724.42 10 1.56585420 -1.63956453 -461.03320900 0.00000621 -0.00000002 0.13D-07 0.22D-08 6 5 21761.70 11 1.56588356 -1.63956393 -461.03320840 0.00000060 -0.00000001 0.65D-08 0.57D-09 6 4 23799.45 Norm of t1 vector: 0.22530737 S-energy: -0.00431917 T1 diagnostic: 0.02097666 D1 diagnostic: 0.13328083 Norm of t2 vector: 0.71771871 P-energy: -1.63524476 Alpha-Beta: -1.27359794 Alpha-Alpha: -0.18231713 Beta-Beta: -0.17932970 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 -0.05910702 13 1 1 -0.07256573 14 1 1 0.07637389 19 1 1 -0.08305372 20 1 1 0.06052710 22 1 1 -0.07250786 Spin contamination 0.00000000 RESULTS ======= Reference energy -459.393644465351 CABS relaxation correction to RHF -0.020713663439 New reference energy -459.414358128790 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004319165792 RCCSD-F12a pair energy -1.953681788184 RCCSD-F12a correlation energy -1.958000953976 Triples (T) contribution -0.064434955944 Total correlation energy -2.022435909921 RHF-RCCSD-F12a energy -461.372359082767 RHF-RCCSD[T]-F12a energy -461.440572962446 RHF-RCCSD-T-F12a energy -461.435938273692 !RHF-RCCSD(T)-F12a energy -461.436794038711 Program statistics: Available memory in ccsd: 2326993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (11 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 * 85176.73 84961.20 111.49 87.44 7.57 8.18 0.17 0.57 REAL TIME * 86628.90 SEC DISK USED * 90.64 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.43679404 -459.39364447 -459.26903916 -453.50823855 ********************************************************************************************************************************** Variable memory released