Primary working directories : /scratch/8710410 Secondary working directories : /scratch/8710410 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/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 node121.steno.dcsc.ku.dk 23 Number of processes for MPI-2 version of Molpro: nprocs(total)= 24 nprocs(compute)= 23 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 %mem=200gb %nprocshared=16 geometry={angstrom H 1.5536627715 -1.5905363923 -1.5952655278 C 1.7407349849 -1.4386860536 -0.5325575627 H 1.5621053099 -2.3796092227 -0.0136362951 H 2.7859177062 -1.1627431645 -0.3988256069 C 0.8255290387 -0.3628487328 0.0292415701 C -0.6383048353 -0.7058354828 -0.2595267329 H -0.8129333168 -1.7089353429 0.141407868 H -0.7497693744 -0.7875737244 -1.3442465917 C -1.7009185592 0.2397554328 0.287792395 H -1.5098232438 1.2537496006 -0.0635118093 H -1.6415604577 0.2734144444 1.377177992 C -3.1011900081 -0.1948021166 -0.1271824576 H -3.3246941411 -1.2013807209 0.231675091 H -3.2033422975 -0.200726504 -1.2136747313 H -3.8579064734 0.4783384948 0.2746712444 C 1.1158497252 -0.0890655397 1.4917725611 H 0.8396524759 -0.9663419981 2.0769321857 H 0.5544333737 0.7654818133 1.857470746 H 2.1777417664 0.1051312096 1.6394418006 O 1.1893549019 0.8191280353 -0.7863535062 O 0.8263756528 1.9583899645 -0.2813636323 } 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= 0.23 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: 25-Jan-18 TIME: 22:43:04 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** SETTING %MEM = 200GB SETTING %NPROCSHARED = 16.00000000 Geometry recognized as XYZ Variable memory set to 2770000000 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 2.935997139 -3.005678184 -3.014614954 2 C 6.00 3.289512389 -2.718722630 -1.006387943 3 H 1.00 2.951951224 -4.496809731 -0.025768863 4 H 1.00 5.264621489 -2.197266142 -0.753671171 5 C 6.00 1.560023797 -0.685684732 0.055258559 6 C 6.00 -1.206221327 -1.333835756 -0.490434449 7 H 1.00 -1.536221332 -3.229419774 0.267222143 8 H 1.00 -1.416858779 -1.488298647 -2.540257911 9 C 6.00 -3.214270249 0.453072107 0.543848809 10 H 1.00 -2.853152438 2.369243383 -0.120019926 11 H 1.00 -3.102099693 0.516678420 2.602489239 12 C 6.00 -5.860399797 -0.368122650 -0.240340014 13 H 1.00 -6.282761397 -2.270280542 0.437802473 14 H 1.00 -6.053439647 -0.379318120 -2.293512855 15 H 1.00 -7.290386675 0.903928753 0.519053428 16 C 6.00 2.108650384 -0.168309478 2.819041591 17 H 1.00 1.586713225 -1.826121726 3.924833025 18 H 1.00 1.047727234 1.446550986 3.510111007 19 H 1.00 4.115335523 0.198669194 3.098096012 20 O 8.00 2.247555038 1.547927653 -1.485992769 21 O 8.00 1.561623665 3.700820691 -0.531700208 Bond lengths in Bohr (Angstrom) 1-2 2.059196992 2-3 2.058435099 2-4 2.058358228 2-5 2.872536715 5-6 2.893093966 ( 1.089680117) ( 1.089276940) ( 1.089236262) ( 1.520080962) ( 1.530959390) 5-16 2.864814991 5-20 2.799496232 6- 7 2.067893200 6- 8 2.066398594 6- 9 2.880111463 ( 1.515994801) ( 1.481429603) ( 1.094281952) ( 1.093491041) ( 1.524089346) 9-10 2.059815557 9-11 2.062675063 9-12 2.879464277 12-13 2.063121712 12-14 2.062258092 ( 1.090007448) ( 1.091520633) ( 1.523746870) ( 1.091756990) ( 1.091299981) 12-15 2.059042410 16-17 2.059984112 16-18 2.052049996 16-19 2.058963322 20-21 2.452778949 ( 1.089598316) ( 1.090096643) ( 1.085898089) ( 1.089556464) ( 1.297954719) Bond angles 1-2-3 108.42552685 1-2-4 108.64919746 1-2-5 110.83645849 2-5-6 110.32885895 2- 5-16 111.65810831 2- 5-20 102.31866950 3- 2- 4 108.52392182 3- 2- 5 109.66726001 4-2-5 110.67408275 5-6-7 106.78872974 5-6-8 107.53677710 5-6-9 117.38129183 5-16-17 108.90531527 5-16-18 111.59260244 5-16-19 110.46181088 5-20-21 114.67264592 6- 5-16 113.92468263 6- 5-20 108.04281886 6- 9-10 109.82760239 6- 9-11 109.85413302 6- 9-12 111.46751654 7- 6- 8 106.18045232 7- 6- 9 109.01973537 8- 6- 9 109.36219490 9-12-13 111.19561476 9-12-14 111.02085037 9-12-15 111.19762328 10- 9-11 106.46589744 10- 9-12 109.79389396 11- 9-12 109.30364799 13-12-14 107.64274993 13-12-15 107.82951816 14-12-15 107.79002131 16- 5-20 109.87731005 17-16-18 108.75623777 17-16-19 108.51913530 18-16-19 108.54048552 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.92880898 Eigenvalues of metric 1 0.198E+00 0.208E+00 0.223E+00 0.227E+00 0.262E+00 0.309E+00 0.341E+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 11.010 MB (compressed) written to integral file ( 80.5%) Node minimum: 0.262 MB, node maximum: 0.524 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 44919. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 44919 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 1129068. AND WROTE 41804. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.12 SEC SORT2 READ 941078. AND WROTE 1024596. INTEGRALS IN 46 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 43865. Node maximum: 45234. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.42 0.26 REAL TIME * 1.46 SEC DISK USED * 100.78 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.59041477 1097.542746 -0.12313 -1.87912 0.33085 0 start 2 0.000D+00 0.690D-02 -379.65548727 1095.938197 -0.24989 -1.06417 0.47983 1 diag,B 3 0.110D-01 0.239D-02 -379.66642917 1095.293776 -0.20119 -0.88232 0.39503 2 diag,B 4 0.339D-02 0.127D-02 -379.67415083 1094.993772 -0.18680 -0.71696 0.37577 3 diag,B 5 0.323D-02 0.840D-03 -379.67863609 1094.933568 -0.17825 -0.66533 0.37220 4 diag,B 6 0.267D-02 0.526D-03 -379.68098926 1094.865219 -0.16909 -0.63857 0.36756 5 diag,B 7 0.332D-02 0.123D-03 -379.68099358 1094.911326 -0.17662 -0.63252 0.37559 6 fixocc 8 0.332D-03 0.803D-04 -379.68101444 1094.895693 -0.17467 -0.63228 0.37265 7 diag,B 9 0.368D-03 0.151D-04 -379.68101523 1094.899252 -0.17537 -0.63252 0.37336 8 diag,B 10 0.651D-04 0.605D-05 -379.68101547 1094.898344 -0.17534 -0.63261 0.37328 9 orth 11 0.246D-04 0.475D-05 -379.68101572 1094.898782 -0.17541 -0.63253 0.37337 9 diag,B 12 0.210D-04 0.412D-05 -379.68101615 1094.898542 -0.17534 -0.63248 0.37332 9 diag,B 13 0.376D-04 0.358D-05 -379.68101707 1094.898690 -0.17527 -0.63248 0.37333 9 diag,B 14 0.109D-03 0.235D-05 -379.68101746 1094.898951 -0.17532 -0.63243 0.37333 9 diag,B 15 0.924D-04 0.123D-05 -379.68101752 1094.898918 -0.17537 -0.63242 0.37329 9 diag,B 16 0.383D-04 0.537D-06 -379.68101752 1094.898910 -0.17540 -0.63243 0.37327 9 diag,B 17 0.119D-04 0.150D-06 -379.68101752 1094.898897 -0.17540 -0.63242 0.37326 9 diag,B 18 0.145D-05 0.435D-07 -379.68101752 1094.898891 -0.17540 -0.63242 0.37326 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.681017523156 Nuclear energy 413.92880898 One-electron energy -1341.05927181 Two-electron energy 547.44944530 Virial quotient -1.00893020 !RHF STATE 1.1 Dipole moment -0.17540123 -0.63242478 0.37326303 Dipole moment /Debye -0.44579625 -1.60735817 0.94867785 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.328963 -20.320444 -11.110723 -11.048419 -11.047966 -11.047204 -11.047137 -11.038008 -1.445034 -1.106525 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.023464 -0.972349 -0.912197 -0.896455 -0.786791 -0.714024 -0.629050 -0.608625 -0.593957 -0.578319 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.540553 -0.525004 -0.521917 -0.501853 -0.497319 -0.490438 -0.471408 -0.461863 -0.443781 -0.421178 31.1 32.1 33.1 34.1 35.1 -0.402216 -0.326529 -0.440956 0.477735 0.568680 HOMO 33.1 -0.440956 = -11.9990eV LUMO 34.1 0.477735 = 12.9998eV LUMO-HOMO 0.918691 = 24.9988eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.55 0.12 0.26 REAL TIME * 2.12 SEC DISK USED * 432.27 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 2.935997139 -3.005678184 -3.014614954 2 C 6.00 3.289512389 -2.718722630 -1.006387943 3 H 1.00 2.951951224 -4.496809731 -0.025768863 4 H 1.00 5.264621489 -2.197266142 -0.753671171 5 C 6.00 1.560023797 -0.685684732 0.055258559 6 C 6.00 -1.206221327 -1.333835756 -0.490434449 7 H 1.00 -1.536221332 -3.229419774 0.267222143 8 H 1.00 -1.416858779 -1.488298647 -2.540257911 9 C 6.00 -3.214270249 0.453072107 0.543848809 10 H 1.00 -2.853152438 2.369243383 -0.120019926 11 H 1.00 -3.102099693 0.516678420 2.602489239 12 C 6.00 -5.860399797 -0.368122650 -0.240340014 13 H 1.00 -6.282761397 -2.270280542 0.437802473 14 H 1.00 -6.053439647 -0.379318120 -2.293512855 15 H 1.00 -7.290386675 0.903928753 0.519053428 16 C 6.00 2.108650384 -0.168309478 2.819041591 17 H 1.00 1.586713225 -1.826121726 3.924833025 18 H 1.00 1.047727234 1.446550986 3.510111007 19 H 1.00 4.115335523 0.198669194 3.098096012 20 O 8.00 2.247555038 1.547927653 -1.485992769 21 O 8.00 1.561623665 3.700820691 -0.531700208 Bond lengths in Bohr (Angstrom) 1-2 2.059196992 2-3 2.058435099 2-4 2.058358228 2-5 2.872536715 5-6 2.893093966 ( 1.089680117) ( 1.089276940) ( 1.089236262) ( 1.520080962) ( 1.530959390) 5-16 2.864814991 5-20 2.799496232 6- 7 2.067893200 6- 8 2.066398594 6- 9 2.880111463 ( 1.515994801) ( 1.481429603) ( 1.094281952) ( 1.093491041) ( 1.524089346) 9-10 2.059815557 9-11 2.062675063 9-12 2.879464277 12-13 2.063121712 12-14 2.062258092 ( 1.090007448) ( 1.091520633) ( 1.523746870) ( 1.091756990) ( 1.091299981) 12-15 2.059042410 16-17 2.059984112 16-18 2.052049996 16-19 2.058963322 20-21 2.452778949 ( 1.089598316) ( 1.090096643) ( 1.085898089) ( 1.089556464) ( 1.297954719) Bond angles 1-2-3 108.42552685 1-2-4 108.64919746 1-2-5 110.83645849 2-5-6 110.32885895 2- 5-16 111.65810831 2- 5-20 102.31866950 3- 2- 4 108.52392182 3- 2- 5 109.66726001 4-2-5 110.67408275 5-6-7 106.78872974 5-6-8 107.53677710 5-6-9 117.38129183 5-16-17 108.90531527 5-16-18 111.59260244 5-16-19 110.46181088 5-20-21 114.67264592 6- 5-16 113.92468263 6- 5-20 108.04281886 6- 9-10 109.82760239 6- 9-11 109.85413302 6- 9-12 111.46751654 7- 6- 8 106.18045232 7- 6- 9 109.01973537 8- 6- 9 109.36219490 9-12-13 111.19561476 9-12-14 111.02085037 9-12-15 111.19762328 10- 9-11 106.46589744 10- 9-12 109.79389396 11- 9-12 109.30364799 13-12-14 107.64274993 13-12-15 107.82951816 14-12-15 107.79002131 16- 5-20 109.87731005 17-16-18 108.75623777 17-16-19 108.51913530 18-16-19 108.54048552 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.92880898 Eigenvalues of metric 1 0.173E-02 0.293E-02 0.372E-02 0.450E-02 0.569E-02 0.831E-02 0.117E-01 0.154E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 449.053 MB (compressed) written to integral file ( 45.6%) Node minimum: 18.088 MB, node maximum: 20.709 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5388210. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5388210 RECORD LENGTH: 524288 Memory used in sort: 5.95 MW SORT1 READ 122950740. AND WROTE 4743807. INTEGRALS IN 14 RECORDS. CPU TIME: 2.27 SEC, REAL TIME: 2.94 SEC SORT2 READ 109578101. AND WROTE 124086381. INTEGRALS IN 1587 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.23 SEC Node minimum: 5387526. Node maximum: 5402595. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 3.61 3.07 0.12 0.26 REAL TIME * 6.26 SEC DISK USED * 2.09 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999829 < 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> = 0.999520 <10.1|10.1> = 0.999666 <11.1|11.1> = 0.999786 <12.1|12.1> = 0.999675 <13.1|13.1> = 0.999867 <14.1|14.1> = 0.999841 <15.1|15.1> = 0.999817 <16.1|16.1> = 0.999196 <17.1|17.1> = 0.999156 <18.1|18.1> = 0.998878 <19.1|19.1> = 0.999047 <20.1|20.1> = 0.998659 <21.1|21.1> = 0.999134 <22.1|22.1> = 0.999224 <23.1|23.1> = 0.998947 <24.1|24.1> = 0.998348 <25.1|25.1> = 0.998681 <26.1|26.1> = 0.998886 <27.1|27.1> = 0.997907 <28.1|28.1> = 0.998747 <29.1|29.1> = 0.999536 <30.1|30.1> = 0.998816 <31.1|31.1> = 0.998211 <32.1|32.1> = 0.996048 <33.1|33.1> = 0.995052 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 -383.99232871 1099.061250 -0.19552 -0.65403 0.40984 0 start 2 0.000D+00 0.109D-01 -384.37231953 1092.426997 -0.16320 -0.57370 0.33659 1 diag,B 3 0.189D-01 0.230D-02 -384.40145679 1092.365330 -0.18675 -0.74774 0.41842 2 diag,B 4 0.559D-02 0.685D-03 -384.40544954 1092.069109 -0.19097 -0.77366 0.42707 3 diag,B 5 0.173D-02 0.262D-03 -384.40633453 1092.044273 -0.19878 -0.81195 0.44783 4 diag,B 6 0.654D-03 0.114D-03 -384.40656910 1092.042982 -0.20085 -0.83540 0.45347 5 diag,B 7 0.363D-03 0.455D-04 -384.40660633 1092.050011 -0.20254 -0.84151 0.45682 6 diag,B 8 0.105D-03 0.220D-04 -384.40662472 1092.050410 -0.20264 -0.84683 0.45699 7 orth 9 0.671D-04 0.136D-04 -384.40663170 1092.054206 -0.20290 -0.84887 0.45724 8 diag,B 10 0.348D-04 0.760D-05 -384.40663493 1092.051407 -0.20290 -0.85002 0.45708 9 diag,B 11 0.288D-04 0.327D-05 -384.40663554 1092.050714 -0.20291 -0.85029 0.45703 9 diag,B 12 0.125D-04 0.196D-05 -384.40663578 1092.050441 -0.20291 -0.85032 0.45702 9 diag,B 13 0.516D-05 0.179D-05 -384.40663612 1092.050361 -0.20292 -0.85036 0.45702 9 diag,B 14 0.718D-05 0.165D-05 -384.40663703 1092.050350 -0.20299 -0.85043 0.45703 9 diag,B 15 0.228D-04 0.126D-05 -384.40663798 1092.050211 -0.20311 -0.85054 0.45703 9 diag,B 16 0.399D-04 0.623D-06 -384.40663814 1092.050174 -0.20317 -0.85054 0.45702 9 diag,B 17 0.182D-04 0.272D-06 -384.40663815 1092.050131 -0.20318 -0.85053 0.45701 9 diag,B 18 0.568D-05 0.116D-06 -384.40663815 1092.050125 -0.20318 -0.85052 0.45701 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.406638151163 Nuclear energy 413.92880898 One-electron energy -1344.36050953 Two-electron energy 546.02506239 Virial quotient -1.00028206 !RHF STATE 1.1 Dipole moment -0.20317997 -0.85051603 0.45701490 Dipole moment /Debye -0.51639816 -2.16165453 1.16153993 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.640739 -20.633753 -11.299959 -11.230356 -11.230281 -11.228755 -11.225071 -11.220998 -1.537074 -1.176162 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.075257 -1.028626 -0.952403 -0.935650 -0.822582 -0.776690 -0.679699 -0.667458 -0.662843 -0.627843 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.588471 -0.581377 -0.561333 -0.555723 -0.544639 -0.528266 -0.519859 -0.506168 -0.480704 -0.467122 31.1 32.1 33.1 34.1 35.1 -0.458839 -0.440549 -0.539882 0.173524 0.195108 HOMO 33.1 -0.539882 = -14.6909eV LUMO 34.1 0.173524 = 4.7218eV LUMO-HOMO 0.713406 = 19.4128eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 5.09 1.48 3.07 0.12 0.26 REAL TIME * 8.08 SEC DISK USED * 2.24 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 2.935997139 -3.005678184 -3.014614954 2 C 6.00 3.289512389 -2.718722630 -1.006387943 3 H 1.00 2.951951224 -4.496809731 -0.025768863 4 H 1.00 5.264621489 -2.197266142 -0.753671171 5 C 6.00 1.560023797 -0.685684732 0.055258559 6 C 6.00 -1.206221327 -1.333835756 -0.490434449 7 H 1.00 -1.536221332 -3.229419774 0.267222143 8 H 1.00 -1.416858779 -1.488298647 -2.540257911 9 C 6.00 -3.214270249 0.453072107 0.543848809 10 H 1.00 -2.853152438 2.369243383 -0.120019926 11 H 1.00 -3.102099693 0.516678420 2.602489239 12 C 6.00 -5.860399797 -0.368122650 -0.240340014 13 H 1.00 -6.282761397 -2.270280542 0.437802473 14 H 1.00 -6.053439647 -0.379318120 -2.293512855 15 H 1.00 -7.290386675 0.903928753 0.519053428 16 C 6.00 2.108650384 -0.168309478 2.819041591 17 H 1.00 1.586713225 -1.826121726 3.924833025 18 H 1.00 1.047727234 1.446550986 3.510111007 19 H 1.00 4.115335523 0.198669194 3.098096012 20 O 8.00 2.247555038 1.547927653 -1.485992769 21 O 8.00 1.561623665 3.700820691 -0.531700208 Bond lengths in Bohr (Angstrom) 1-2 2.059196992 2-3 2.058435099 2-4 2.058358228 2-5 2.872536715 5-6 2.893093966 ( 1.089680117) ( 1.089276940) ( 1.089236262) ( 1.520080962) ( 1.530959390) 5-16 2.864814991 5-20 2.799496232 6- 7 2.067893200 6- 8 2.066398594 6- 9 2.880111463 ( 1.515994801) ( 1.481429603) ( 1.094281952) ( 1.093491041) ( 1.524089346) 9-10 2.059815557 9-11 2.062675063 9-12 2.879464277 12-13 2.063121712 12-14 2.062258092 ( 1.090007448) ( 1.091520633) ( 1.523746870) ( 1.091756990) ( 1.091299981) 12-15 2.059042410 16-17 2.059984112 16-18 2.052049996 16-19 2.058963322 20-21 2.452778949 ( 1.089598316) ( 1.090096643) ( 1.085898089) ( 1.089556464) ( 1.297954719) Bond angles 1-2-3 108.42552685 1-2-4 108.64919746 1-2-5 110.83645849 2-5-6 110.32885895 2- 5-16 111.65810831 2- 5-20 102.31866950 3- 2- 4 108.52392182 3- 2- 5 109.66726001 4-2-5 110.67408275 5-6-7 106.78872974 5-6-8 107.53677710 5-6-9 117.38129183 5-16-17 108.90531527 5-16-18 111.59260244 5-16-19 110.46181088 5-20-21 114.67264592 6- 5-16 113.92468263 6- 5-20 108.04281886 6- 9-10 109.82760239 6- 9-11 109.85413302 6- 9-12 111.46751654 7- 6- 8 106.18045232 7- 6- 9 109.01973537 8- 6- 9 109.36219490 9-12-13 111.19561476 9-12-14 111.02085037 9-12-15 111.19762328 10- 9-11 106.46589744 10- 9-12 109.79389396 11- 9-12 109.30364799 13-12-14 107.64274993 13-12-15 107.82951816 14-12-15 107.79002131 16- 5-20 109.87731005 17-16-18 108.75623777 17-16-19 108.51913530 18-16-19 108.54048552 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.92880898 Eigenvalues of metric 1 0.299E-04 0.715E-04 0.994E-04 0.119E-03 0.186E-03 0.222E-03 0.260E-03 0.407E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8081.900 MB (compressed) written to integral file ( 45.6%) Node minimum: 326.631 MB, node maximum: 378.274 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 88780713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 31992609 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2215798310. AND WROTE 79001052. INTEGRALS IN 228 RECORDS. CPU TIME: 40.87 SEC, REAL TIME: 52.95 SEC SORT2 READ 1812984704. AND WROTE 2041828656. INTEGRALS IN 31142 RECORDS. CPU TIME: 1.59 SEC, REAL TIME: 3.50 SEC Node minimum: 88744599. Node maximum: 88805724. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 51.33 46.24 1.48 3.07 0.12 0.26 REAL TIME * 68.91 SEC DISK USED * 30.20 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999999 < 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> = 0.999949 <10.1|10.1> = 0.999951 <11.1|11.1> = 0.999949 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999956 <14.1|14.1> = 0.999950 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999924 <17.1|17.1> = 0.999919 <18.1|18.1> = 0.999889 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999933 <21.1|21.1> = 0.999907 <22.1|22.1> = 0.999913 <23.1|23.1> = 0.999903 <24.1|24.1> = 0.999912 <25.1|25.1> = 0.999927 <26.1|26.1> = 0.999920 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999897 <29.1|29.1> = 0.999900 <30.1|30.1> = 0.999883 <31.1|31.1> = 0.999877 <32.1|32.1> = 0.999842 <33.1|33.1> = 0.999825 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 -384.46900228 1092.053290 -0.20368 -0.85204 0.45738 0 start 2 0.000D+00 0.275D-02 -384.50480824 1092.517475 -0.19656 -0.84105 0.43467 1 diag,B 3 0.864D-02 0.424D-03 -384.50684534 1092.282145 -0.19898 -0.84406 0.43949 2 diag,B 4 0.207D-02 0.859D-04 -384.50704821 1092.258265 -0.20395 -0.85516 0.44753 3 diag,B 5 0.504D-03 0.255D-04 -384.50706999 1092.213237 -0.20632 -0.86090 0.45133 4 diag,B 6 0.137D-03 0.817D-05 -384.50707194 1092.216722 -0.20765 -0.86298 0.45329 5 diag,B 7 0.484D-04 0.313D-05 -384.50707219 1092.216429 -0.20787 -0.86381 0.45352 6 diag,B 8 0.188D-04 0.136D-05 -384.50707227 1092.216543 -0.20807 -0.86412 0.45379 7 orth 9 0.976D-05 0.598D-06 -384.50707233 1092.216815 -0.20810 -0.86408 0.45380 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.507072326165 Nuclear energy 413.92880898 One-electron energy -1344.54428867 Two-electron energy 546.10840736 Virial quotient -1.00087764 !RHF STATE 1.1 Dipole moment -0.20809779 -0.86408101 0.45380242 Dipole moment /Debye -0.52889719 -2.19613102 1.15337515 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.642756 -20.638299 -11.301118 -11.226448 -11.224078 -11.222107 -11.220536 -11.214177 -1.536093 -1.176197 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.074871 -1.028301 -0.951992 -0.935103 -0.822575 -0.778441 -0.681479 -0.670701 -0.664406 -0.629119 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.590191 -0.582819 -0.563152 -0.557399 -0.546168 -0.529539 -0.521120 -0.507691 -0.482324 -0.468564 31.1 32.1 33.1 34.1 35.1 -0.460390 -0.443622 -0.544061 0.046390 0.051590 HOMO 33.1 -0.544061 = -14.8047eV LUMO 34.1 0.046390 = 1.2623eV LUMO-HOMO 0.590451 = 16.0670eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 5.77 700 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 * 67.32 15.98 46.24 1.48 3.07 0.12 0.26 REAL TIME * 86.53 SEC DISK USED * 30.65 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 263.11 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 8.64 sec Construction of ABS: Pseudo-inverse stability 3.27E-10 Smallest eigenvalue of S 2.57E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.72E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.57E-05 (threshold= 2.57E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 7.56E-10 Smallest eigenvalue of S 1.97E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.97E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.97E-06 (threshold= 1.97E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.52 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.20 sec TOTAL ALPHA BETA Singles Contributions MO -0.004459204 -0.002217507 -0.002241697 Singles Contributions CABS -0.017657505 -0.008862366 -0.008795139 Pure DF-RHF relaxation -0.017361053 CPU time for singles 6.16 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 112.28 sec CPU time for F12 matrices 203.35 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.41908365 -1.65758765 -386.18202103 -1.6749E+00 4.17E-01 10.83 1 1 1 0 0 2 1.41902519 -1.65692701 -386.18136039 6.6065E-04 1.47E-04 55.96 0 0 0 1 1 3 1.41936035 -1.65733592 -386.18176930 -4.0891E-04 1.25E-06 117.91 0 0 0 2 2 4 1.41936781 -1.65733859 -386.18177197 -2.6734E-06 7.32E-09 185.38 0 0 0 3 3 5 1.41936866 -1.65733861 -386.18177199 -1.5534E-08 8.11E-11 254.92 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.42216704 -1.66625589 -386.19068927 -8.9173E-03 4.06E-04 305.12 1 1 1 1 1 7 1.42216461 -1.66625697 -386.19069035 -1.0757E-06 1.79E-08 367.44 1 1 1 2 2 8 1.42216500 -1.66625680 -386.19069018 1.6831E-07 4.82E-11 443.40 1 1 1 3 3 CPU time for iterative RMP2-F12 443.41 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.278952059 -0.245408669 -0.018047299 -0.015496090 RMP2-F12/3*C(FIX) -0.270033870 -0.238828272 -0.016830288 -0.014375309 RMP2-F12/3*C(DX) -0.272622486 -0.241310524 -0.016900956 -0.014411006 RMP2-F12/3*C(FIX,DX) -0.294336060 -0.262842043 -0.017127988 -0.014366030 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.382845536 -1.046929544 -0.171027625 -0.164888367 RMP2-F12/3C(FIX) -1.661797595 -1.292338213 -0.189074925 -0.180384457 RMP2-F12/3*C(FIX) -1.652879406 -1.285757816 -0.187857914 -0.179263676 RMP2-F12/3*C(DX) -1.655468022 -1.288240068 -0.187928581 -0.179299373 RMP2-F12/3*C(FIX,DX) -1.677181596 -1.309771587 -0.188155613 -0.179254396 Reference energy -384.507072326163 CABS relaxation correction to RHF -0.017361052850 New reference energy -384.524433379013 RMP2-F12 singles (MO) energy -0.004459204165 RMP2-F12 pair energy -1.661797594809 RMP2-F12 correlation energy -1.666256798974 RMP2-F12/3C(FIX) energy -386.190690177987 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41461086 -1.38235604 -385.88942836 -1.38235604 -0.00479682 0.18D-04 0.18D-02 1 1 1147.80 2 1.41882504 -1.38751463 -385.89458696 -0.00515860 -0.00000581 0.55D-06 0.22D-05 2 2 1221.67 3 1.41891109 -1.38757096 -385.89464328 -0.00005633 -0.00000004 0.24D-07 0.96D-08 3 3 1297.25 4 1.41891195 -1.38757073 -385.89464305 0.00000023 0.00000000 0.68D-09 0.11D-09 4 4 1377.26 Norm of t1 vector: 0.03786360 S-energy: -0.00368400 T1 diagnostic: 0.00047199 Norm of t2 vector: 0.64612561 P-energy: -1.38388672 Alpha-Beta: -1.04849617 Alpha-Alpha: -0.17094029 Beta-Beta: -0.16445026 Spin contamination 0.00000000 Reference energy -384.524433379013 RHF-RMP2 correlation energy -1.387570726651 !RHF-RMP2 energy -385.912004105664 (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 1.42791855 -1.38369982 -385.89077215 -1.38369982 -0.04123657 0.88D-02 0.76D-02 1 1 2929.16 2 1.46441669 -1.42050228 -385.92757461 -0.03680246 -0.00415155 0.69D-03 0.11D-02 2 2 4318.37 3 1.48417699 -1.42965175 -385.93672407 -0.00914947 -0.00083843 0.64D-03 0.83D-04 3 3 5764.67 4 1.49629997 -1.43322020 -385.94029253 -0.00356846 -0.00028089 0.21D-03 0.28D-04 4 4 7085.77 5 1.50749857 -1.43472175 -385.94179407 -0.00150154 -0.00008187 0.70D-04 0.66D-05 5 5 8433.43 6 1.51574865 -1.43545637 -385.94252869 -0.00073462 -0.00001093 0.55D-05 0.20D-05 6 6 10075.13 7 1.51823486 -1.43567415 -385.94274647 -0.00021778 -0.00000149 0.75D-06 0.28D-06 6 1 11676.57 8 1.51846180 -1.43567397 -385.94274630 0.00000018 -0.00000029 0.12D-06 0.62D-07 6 3 12904.36 9 1.51868054 -1.43570634 -385.94277867 -0.00003237 -0.00000005 0.27D-07 0.78D-08 6 2 14201.81 10 1.51868885 -1.43570519 -385.94277752 0.00000115 -0.00000001 0.45D-08 0.17D-08 6 4 15038.88 Norm of t1 vector: 0.22129105 S-energy: -0.00435604 T1 diagnostic: 0.02180858 D1 diagnostic: 0.13175912 Norm of t2 vector: 0.68536058 P-energy: -1.43134915 Alpha-Beta: -1.12117106 Alpha-Alpha: -0.15640491 Beta-Beta: -0.15377318 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 -0.09520097 13 1 1 0.10139889 18 1 1 -0.06831979 23 1 1 0.05419579 Spin contamination 0.00000000 Memory could be reduced to 1557.97 Mwords without degradation in triples RESULTS ======= Reference energy -384.507072326164 CABS relaxation correction to RHF -0.017361052850 New reference energy -384.524433379013 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004356043745 RCCSD-F12a pair energy -1.701077944159 RCCSD-F12a correlation energy -1.705433987905 Triples (T) contribution -0.056992535265 Total correlation energy -1.762426523170 RHF-RCCSD-F12a energy -386.229867366918 RHF-RCCSD[T]-F12a energy -386.290310361999 RHF-RCCSD-T-F12a energy -386.286167245724 !RHF-RCCSD(T)-F12a energy -386.286859902183 Program statistics: Available memory in ccsd: 2769994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (10 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 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 7.30 700 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 * 23248.57 23181.26 15.98 46.24 1.48 3.07 0.12 0.26 REAL TIME * 27528.90 SEC DISK USED * 304.61 GB SF USED * 84.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.28685990 -384.50707233 -384.40663815 -379.68101752 ********************************************************************************************************************************** Variable memory released