Primary working directories : /scratch/9495604 Secondary working directories : /scratch/9495604 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/irc-14/avtz/ 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 C -1.9363473875 -1.0116251524 -0.4233174096 H -2.1960448838 -0.8671786612 -1.4722541624 H -1.6130380576 -2.0426004734 -0.2815607369 H -2.8273929127 -0.8453083747 0.1816667328 C -0.8340717939 -0.0516533453 -0.0080836391 C 0.4387388364 -0.3130792306 -0.8528592791 H 0.1940091561 -0.086683941 -1.8964641012 H 0.652171782 -1.3831671617 -0.7935657251 C 1.6337551698 0.4588381784 -0.4181330527 H 0.1686773414 0.2111878494 1.6377232998 H 1.7114705636 1.5033004348 -0.6915568825 C 2.7959278381 -0.2024739291 0.2281931364 H 3.4105063858 -0.7422652118 -0.5057561234 H 3.449812388 0.5114825641 0.7283265477 H 2.4720545777 -0.9492563978 0.9584607321 C -1.2998552163 1.3955505782 -0.1482623558 H -0.5264658113 2.0881161549 0.1876419004 H -1.5386852298 1.6310753482 -1.1864497655 H -2.1896081745 1.5578333505 0.459372403 O -0.5651575716 -0.3420795796 1.3606014811 } 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= 0.31 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: 03-Apr-18 TIME: 07:36:57 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1330000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.659166258 -1.911694486 -0.799953971 2 H 1.00 -4.149923403 -1.638730177 -2.782157163 3 H 1.00 -3.048200168 -3.859955491 -0.532072682 4 H 1.00 -5.342998271 -1.597401325 0.343300372 5 C 6.00 -1.576167264 -0.097610676 -0.015275864 6 C 6.00 0.829096244 -0.591634003 -1.611670466 7 H 1.00 0.366624172 -0.163808908 -3.583797769 8 H 1.00 1.232426059 -2.613807130 -1.499621888 9 C 6.00 3.087349837 0.867078496 -0.790156956 10 H 1.00 0.318753980 0.399087198 3.094848516 11 H 1.00 3.234210647 2.840826115 -1.306853112 12 C 6.00 5.283537897 -0.382620275 0.431222533 13 H 1.00 6.444923039 -1.402677967 -0.955740563 14 H 1.00 6.519200618 0.966561967 1.376337709 15 H 1.00 4.671506134 -1.793834620 1.811228291 16 C 6.00 -2.456370369 2.637208395 -0.280175248 17 H 1.00 -0.994876201 3.945967663 0.354591803 18 H 1.00 -2.907693687 3.082285708 -2.242065125 19 H 1.00 -4.137759785 2.943878391 0.868088034 20 O 8.00 -1.067993031 -0.646436721 2.571164173 Bond lengths in Bohr (Angstrom) 1-2 2.060213966 1-3 2.059310780 1-4 2.059393341 1-5 2.871498669 5-6 2.928792809 ( 1.090218276) ( 1.089740331) ( 1.089784020) ( 1.519531651) ( 1.549850404) 5-16 2.885162828 5-20 2.692419571 6- 7 2.070314186 6- 8 2.065045756 6- 9 2.811127157 ( 1.526762413) ( 1.424767074) ( 1.095563083) ( 1.092775150) ( 1.487584423) 9-11 2.045537259 9-12 2.806556052 10-20 1.813955023 12-13 2.076776293 12-14 2.059222615 ( 1.082451698) ( 1.485165498) ( 0.959903657) ( 1.098982682) ( 1.089693676) 12-15 2.066524789 16-17 2.061976051 16-18 2.061746454 16-19 2.059035070 ( 1.093557820) ( 1.091150732) ( 1.091029234) ( 1.089594431) Bond angles 1- 5- 6 109.89062067 1- 5-16 110.63658397 1- 5-20 105.70265774 2- 1- 3 108.73418551 2-1-4 108.61056329 2-1-5 110.61031967 3-1-4 108.34572104 3-1-5 110.29926643 4-1-5 110.18186280 5-6-7 107.51223247 5-6-8 107.21757541 5-6-9 114.38794296 5-16-17 110.92449257 5-16-18 111.02500102 5-16-19 109.82207116 5-20-10 107.70616856 6- 5-16 111.12407263 6- 5-20 109.52548541 6- 9-11 118.98316848 6- 9-12 121.65071444 7- 6- 8 107.31788873 7- 6- 9 110.52372308 8- 6- 9 109.59546146 9-12-13 111.44920783 9-12-14 112.18240202 9-12-15 111.28065906 11- 9-12 118.90746759 13-12-14 107.02329428 13-12-15 106.03258605 14-12-15 108.58118227 16- 5-20 109.81601917 17-16-18 108.12382855 17-16-19 108.21462545 18-16-19 108.64807248 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 144 NUMBER OF SYMMETRY AOS: 144 NUMBER OF CONTRACTIONS: 48 ( 48A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 328.79124518 Eigenvalues of metric 1 0.202E+00 0.212E+00 0.224E+00 0.225E+00 0.281E+00 0.305E+00 0.335E+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 4.719 MB (compressed) written to integral file ( 83.8%) Node minimum: 1.573 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 231084. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 231084 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 766746. AND WROTE 221302. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.04 SEC SORT2 READ 656032. AND WROTE 692076. INTEGRALS IN 18 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 230300. Node maximum: 231084. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 * 0.52 0.41 REAL TIME * 1.33 SEC DISK USED * 15.25 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 29 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 -305.71690277 874.276375 0.59765 0.58892 -0.71319 0 start 2 0.000D+00 0.935D-02 -305.80119294 869.724978 0.34394 0.34269 -0.36428 1 diag,B 3 0.147D-01 0.214D-02 -305.80864938 868.872448 0.29326 0.32182 -0.34404 2 diag,B 4 0.367D-02 0.741D-03 -305.81005666 868.775901 0.28696 0.32629 -0.35048 3 diag,B 5 0.166D-02 0.197D-03 -305.81018990 868.780733 0.29079 0.32955 -0.35272 4 diag,B 6 0.463D-03 0.588D-04 -305.81020151 868.777204 0.29388 0.32959 -0.35217 5 diag,B 7 0.166D-03 0.890D-05 -305.81020172 868.776993 0.29453 0.32933 -0.35229 6 fixocc 8 0.229D-04 0.306D-05 -305.81020175 868.777048 0.29479 0.32926 -0.35235 7 diag,B 9 0.952D-05 0.787D-06 -305.81020175 868.777051 0.29480 0.32926 -0.35233 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.810201753025 Nuclear energy 328.79124518 One-electron energy -1068.98997245 Two-electron energy 434.38852552 Virial quotient -1.00765671 !RHF STATE 1.1 Dipole moment 0.29479574 0.32925941 -0.35233023 Dipole moment /Debye 0.74924695 0.83683913 -0.89547547 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.233560 -11.094955 -11.042688 -11.040961 -11.033623 -11.032309 -10.998356 -1.283494 -1.032765 -0.981851 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.901287 -0.895880 -0.752066 -0.701556 -0.619279 -0.585371 -0.578331 -0.557896 -0.530857 -0.524768 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.501725 -0.489833 -0.483555 -0.465538 -0.441535 -0.428575 -0.381831 -0.337375 -0.309286 0.543452 31.1 0.590024 HOMO 29.1 -0.309286 = -8.4161eV LUMO 30.1 0.543452 = 14.7881eV LUMO-HOMO 0.852738 = 23.2042eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 0.69 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.64 0.12 0.41 REAL TIME * 1.62 SEC DISK USED * 57.94 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.659166258 -1.911694486 -0.799953971 2 H 1.00 -4.149923403 -1.638730177 -2.782157163 3 H 1.00 -3.048200168 -3.859955491 -0.532072682 4 H 1.00 -5.342998271 -1.597401325 0.343300372 5 C 6.00 -1.576167264 -0.097610676 -0.015275864 6 C 6.00 0.829096244 -0.591634003 -1.611670466 7 H 1.00 0.366624172 -0.163808908 -3.583797769 8 H 1.00 1.232426059 -2.613807130 -1.499621888 9 C 6.00 3.087349837 0.867078496 -0.790156956 10 H 1.00 0.318753980 0.399087198 3.094848516 11 H 1.00 3.234210647 2.840826115 -1.306853112 12 C 6.00 5.283537897 -0.382620275 0.431222533 13 H 1.00 6.444923039 -1.402677967 -0.955740563 14 H 1.00 6.519200618 0.966561967 1.376337709 15 H 1.00 4.671506134 -1.793834620 1.811228291 16 C 6.00 -2.456370369 2.637208395 -0.280175248 17 H 1.00 -0.994876201 3.945967663 0.354591803 18 H 1.00 -2.907693687 3.082285708 -2.242065125 19 H 1.00 -4.137759785 2.943878391 0.868088034 20 O 8.00 -1.067993031 -0.646436721 2.571164173 Bond lengths in Bohr (Angstrom) 1-2 2.060213966 1-3 2.059310780 1-4 2.059393341 1-5 2.871498669 5-6 2.928792809 ( 1.090218276) ( 1.089740331) ( 1.089784020) ( 1.519531651) ( 1.549850404) 5-16 2.885162828 5-20 2.692419571 6- 7 2.070314186 6- 8 2.065045756 6- 9 2.811127157 ( 1.526762413) ( 1.424767074) ( 1.095563083) ( 1.092775150) ( 1.487584423) 9-11 2.045537259 9-12 2.806556052 10-20 1.813955023 12-13 2.076776293 12-14 2.059222615 ( 1.082451698) ( 1.485165498) ( 0.959903657) ( 1.098982682) ( 1.089693676) 12-15 2.066524789 16-17 2.061976051 16-18 2.061746454 16-19 2.059035070 ( 1.093557820) ( 1.091150732) ( 1.091029234) ( 1.089594431) Bond angles 1- 5- 6 109.89062067 1- 5-16 110.63658397 1- 5-20 105.70265774 2- 1- 3 108.73418551 2-1-4 108.61056329 2-1-5 110.61031967 3-1-4 108.34572104 3-1-5 110.29926643 4-1-5 110.18186280 5-6-7 107.51223247 5-6-8 107.21757541 5-6-9 114.38794296 5-16-17 110.92449257 5-16-18 111.02500102 5-16-19 109.82207116 5-20-10 107.70616856 6- 5-16 111.12407263 6- 5-20 109.52548541 6- 9-11 118.98316848 6- 9-12 121.65071444 7- 6- 8 107.31788873 7- 6- 9 110.52372308 8- 6- 9 109.59546146 9-12-13 111.44920783 9-12-14 112.18240202 9-12-15 111.28065906 11- 9-12 118.90746759 13-12-14 107.02329428 13-12-15 106.03258605 14-12-15 108.58118227 16- 5-20 109.81601917 17-16-18 108.12382855 17-16-19 108.21462545 18-16-19 108.64807248 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 280 NUMBER OF SYMMETRY AOS: 273 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 328.79124518 Eigenvalues of metric 1 0.193E-02 0.280E-02 0.407E-02 0.464E-02 0.594E-02 0.782E-02 0.140E-01 0.163E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 340.787 MB (compressed) written to integral file ( 47.2%) Node minimum: 111.935 MB, node maximum: 115.606 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 29777220. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 90444525. AND WROTE 27155338. INTEGRALS IN 79 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 1.75 SEC SORT2 READ 81437415. AND WROTE 89331661. INTEGRALS IN 1323 RECORDS. CPU TIME: 0.45 SEC, REAL TIME: 0.77 SEC Node minimum: 29772765. Node maximum: 29781676. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 0.75 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.89 5.25 0.12 0.41 REAL TIME * 7.92 SEC DISK USED * 1.34 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 163 Previous basis size: 48 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999829 < 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> = 0.999828 < 8.1| 8.1> = 0.999762 < 9.1| 9.1> = 0.999868 <10.1|10.1> = 0.999865 <11.1|11.1> = 0.999865 <12.1|12.1> = 0.999854 <13.1|13.1> = 0.999727 <14.1|14.1> = 0.999489 <15.1|15.1> = 0.999305 <16.1|16.1> = 0.999261 <17.1|17.1> = 0.999252 <18.1|18.1> = 0.999293 <19.1|19.1> = 0.999488 <20.1|20.1> = 0.999490 <21.1|21.1> = 0.999570 <22.1|22.1> = 0.999342 <23.1|23.1> = 0.999133 <24.1|24.1> = 0.999239 <25.1|25.1> = 0.998945 <26.1|26.1> = 0.998628 <27.1|27.1> = 0.997916 <28.1|28.1> = 0.996491 <29.1|29.1> = 0.998326 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 -309.24008680 871.376963 0.27663 0.32503 -0.37086 0 start 2 0.000D+00 0.107D-01 -309.57410688 866.519119 0.21753 0.23411 -0.28803 1 diag,B 3 0.198D-01 0.260D-02 -309.60907909 866.907272 0.30989 0.35100 -0.40772 2 diag,B 4 0.625D-02 0.934D-03 -309.61464851 866.491011 0.33312 0.35041 -0.38434 3 diag,B 5 0.206D-02 0.347D-03 -309.61593164 866.494610 0.35415 0.37020 -0.40028 4 diag,B 6 0.101D-02 0.106D-03 -309.61606775 866.507752 0.36076 0.37367 -0.40035 5 diag,B 7 0.384D-03 0.210D-04 -309.61607264 866.503048 0.36069 0.37380 -0.40028 6 diag,B 8 0.657D-04 0.720D-05 -309.61607334 866.508028 0.36048 0.37356 -0.40032 7 orth 9 0.251D-04 0.204D-05 -309.61607340 866.507641 0.36033 0.37346 -0.40032 8 diag,B 10 0.612D-05 0.696D-06 -309.61607340 866.507748 0.36027 0.37342 -0.40035 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.616073401034 Nuclear energy 328.79124518 One-electron energy -1071.66119241 Two-electron energy 433.25387383 Virial quotient -1.00046732 !RHF STATE 1.1 Dipole moment 0.36026772 0.37342181 -0.40034859 Dipole moment /Debye 0.91564924 0.94908142 -1.01751797 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.543236 -11.279951 -11.228029 -11.224099 -11.222982 -11.216404 -11.212712 -1.354954 -1.079304 -1.026873 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.938427 -0.936411 -0.795691 -0.751407 -0.671536 -0.630344 -0.617886 -0.596233 -0.570258 -0.556861 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.536114 -0.528339 -0.525567 -0.506279 -0.495360 -0.485740 -0.452220 -0.423444 -0.340171 0.174707 31.1 0.201071 HOMO 29.1 -0.340171 = -9.2565eV LUMO 30.1 0.174707 = 4.7540eV LUMO-HOMO 0.514878 = 14.0105eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 1.54 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 9.15 3.26 5.25 0.12 0.41 REAL TIME * 11.42 SEC DISK USED * 1.36 GB SF USED * 0.11 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.659166258 -1.911694486 -0.799953971 2 H 1.00 -4.149923403 -1.638730177 -2.782157163 3 H 1.00 -3.048200168 -3.859955491 -0.532072682 4 H 1.00 -5.342998271 -1.597401325 0.343300372 5 C 6.00 -1.576167264 -0.097610676 -0.015275864 6 C 6.00 0.829096244 -0.591634003 -1.611670466 7 H 1.00 0.366624172 -0.163808908 -3.583797769 8 H 1.00 1.232426059 -2.613807130 -1.499621888 9 C 6.00 3.087349837 0.867078496 -0.790156956 10 H 1.00 0.318753980 0.399087198 3.094848516 11 H 1.00 3.234210647 2.840826115 -1.306853112 12 C 6.00 5.283537897 -0.382620275 0.431222533 13 H 1.00 6.444923039 -1.402677967 -0.955740563 14 H 1.00 6.519200618 0.966561967 1.376337709 15 H 1.00 4.671506134 -1.793834620 1.811228291 16 C 6.00 -2.456370369 2.637208395 -0.280175248 17 H 1.00 -0.994876201 3.945967663 0.354591803 18 H 1.00 -2.907693687 3.082285708 -2.242065125 19 H 1.00 -4.137759785 2.943878391 0.868088034 20 O 8.00 -1.067993031 -0.646436721 2.571164173 Bond lengths in Bohr (Angstrom) 1-2 2.060213966 1-3 2.059310780 1-4 2.059393341 1-5 2.871498669 5-6 2.928792809 ( 1.090218276) ( 1.089740331) ( 1.089784020) ( 1.519531651) ( 1.549850404) 5-16 2.885162828 5-20 2.692419571 6- 7 2.070314186 6- 8 2.065045756 6- 9 2.811127157 ( 1.526762413) ( 1.424767074) ( 1.095563083) ( 1.092775150) ( 1.487584423) 9-11 2.045537259 9-12 2.806556052 10-20 1.813955023 12-13 2.076776293 12-14 2.059222615 ( 1.082451698) ( 1.485165498) ( 0.959903657) ( 1.098982682) ( 1.089693676) 12-15 2.066524789 16-17 2.061976051 16-18 2.061746454 16-19 2.059035070 ( 1.093557820) ( 1.091150732) ( 1.091029234) ( 1.089594431) Bond angles 1- 5- 6 109.89062067 1- 5-16 110.63658397 1- 5-20 105.70265774 2- 1- 3 108.73418551 2-1-4 108.61056329 2-1-5 110.61031967 3-1-4 108.34572104 3-1-5 110.29926643 4-1-5 110.18186280 5-6-7 107.51223247 5-6-8 107.21757541 5-6-9 114.38794296 5-16-17 110.92449257 5-16-18 111.02500102 5-16-19 109.82207116 5-20-10 107.70616856 6- 5-16 111.12407263 6- 5-20 109.52548541 6- 9-11 118.98316848 6- 9-12 121.65071444 7- 6- 8 107.31788873 7- 6- 9 110.52372308 8- 6- 9 109.59546146 9-12-13 111.44920783 9-12-14 112.18240202 9-12-15 111.28065906 11- 9-12 118.90746759 13-12-14 107.02329428 13-12-15 106.03258605 14-12-15 108.58118227 16- 5-20 109.81601917 17-16-18 108.12382855 17-16-19 108.21462545 18-16-19 108.64807248 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 416 NUMBER OF CONTRACTIONS: 327 ( 327A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 328.79124518 Eigenvalues of metric 1 0.375E-04 0.857E-04 0.134E-03 0.165E-03 0.245E-03 0.290E-03 0.314E-03 0.486E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6009.651 MB (compressed) written to integral file ( 48.0%) Node minimum: 1988.624 MB, node maximum: 2012.217 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 479353878. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 1566614690. AND WROTE 435436836. INTEGRALS IN 1254 RECORDS. CPU TIME: 21.98 SEC, REAL TIME: 28.23 SEC SORT2 READ 1308484193. AND WROTE 1438008006. INTEGRALS IN 23028 RECORDS. CPU TIME: 7.68 SEC, REAL TIME: 11.01 SEC Node minimum: 479318126. Node maximum: 479353878. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 1.91 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 58.87 49.72 3.26 5.25 0.12 0.41 REAL TIME * 73.25 SEC DISK USED * 21.68 GB SF USED * 0.11 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 327 Previous basis size: 163 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999999 < 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> = 0.999956 < 9.1| 9.1> = 0.999944 <10.1|10.1> = 0.999944 <11.1|11.1> = 0.999955 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999942 <14.1|14.1> = 0.999933 <15.1|15.1> = 0.999927 <16.1|16.1> = 0.999927 <17.1|17.1> = 0.999920 <18.1|18.1> = 0.999920 <19.1|19.1> = 0.999922 <20.1|20.1> = 0.999925 <21.1|21.1> = 0.999913 <22.1|22.1> = 0.999916 <23.1|23.1> = 0.999912 <24.1|24.1> = 0.999907 <25.1|25.1> = 0.999888 <26.1|26.1> = 0.999902 <27.1|27.1> = 0.999871 <28.1|28.1> = 0.999841 <29.1|29.1> = 0.999865 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 -309.66616540 866.507076 0.35911 0.37263 -0.40195 0 start 2 0.000D+00 0.272D-02 -309.69584063 866.759442 0.35499 0.36052 -0.41559 1 diag,B 3 0.888D-02 0.430D-03 -309.69773889 866.562552 0.35750 0.36848 -0.43803 2 diag,B 4 0.227D-02 0.954D-04 -309.69796978 866.548299 0.36084 0.37579 -0.45747 3 diag,B 5 0.591D-03 0.310D-04 -309.69799930 866.510548 0.36263 0.37929 -0.46510 4 diag,B 6 0.170D-03 0.975D-05 -309.69800198 866.517572 0.36357 0.38053 -0.46779 5 diag,B 7 0.669D-04 0.324D-05 -309.69800225 866.516763 0.36376 0.38065 -0.46800 6 diag,B 8 0.264D-04 0.963D-06 -309.69800227 866.517147 0.36382 0.38069 -0.46808 7 orth 9 0.422D-05 0.342D-06 -309.69800227 866.517192 0.36381 0.38067 -0.46805 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.698002273346 Nuclear energy 328.79124518 One-electron energy -1071.74784325 Two-electron energy 433.25859580 Virial quotient -1.00093775 !RHF STATE 1.1 Dipole moment 0.36381318 0.38066853 -0.46804925 Dipole moment /Debye 0.92466031 0.96749951 -1.18958461 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.546924 -11.282740 -11.222433 -11.221521 -11.221220 -11.211194 -11.207329 -1.359102 -1.080116 -1.027350 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.939012 -0.936881 -0.797417 -0.754547 -0.674980 -0.632979 -0.620403 -0.598627 -0.572763 -0.558512 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.538799 -0.530945 -0.528315 -0.509458 -0.499032 -0.488551 -0.455609 -0.428096 -0.340963 0.048331 31.1 0.053256 HOMO 29.1 -0.340963 = -9.2781eV LUMO 30.1 0.048331 = 1.3152eV LUMO-HOMO 0.389295 = 10.5933eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 4.95 700 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 * 117.22 58.34 49.72 3.26 5.25 0.12 0.41 REAL TIME * 135.77 SEC DISK USED * 21.73 GB SF USED * 0.43 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: 789 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 748 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 803 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.14D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 7 ( 7 ) Number of closed-shell orbitals: 21 ( 21 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 298 ( 298 ) Memory could be reduced to 982.81 Mwords without degradation in triples Number of N-1 electron functions: 43 Number of N-2 electron functions: 903 Number of singly external CSFs: 12857 Number of doubly external CSFs: 60950253 Total number of CSFs: 60963110 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 148.68 sec, npass= 1 Memory used: 449.21 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= 4.51D-17, Step= 9.06D-08, 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: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 789 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 11.96 sec Construction of ABS: Pseudo-inverse stability 9.14E-11 Smallest eigenvalue of S 4.07E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.72E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 4.07E-05 (threshold= 4.07E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 4.57E-10 Smallest eigenvalue of S 2.80E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.80E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.80E-06 (threshold= 2.80E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 1.05 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.30 sec TOTAL ALPHA BETA Singles Contributions MO -0.002904529 -0.001469250 -0.001435279 Singles Contributions CABS -0.014363332 -0.007168091 -0.007195241 Pure DF-RHF relaxation -0.014258471 CPU time for singles 3.79 sec AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 803 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 199.11 sec CPU time for F12 matrices 56.75 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 1.36372765 -1.40141658 -311.11367732 -1.4157E+00 3.62E-01 2.68 1 1 1 0 0 2 1.36364829 -1.40124942 -311.11351016 1.6716E-04 8.66E-05 14.63 0 0 0 1 1 3 1.36382683 -1.40144560 -311.11370634 -1.9618E-04 4.10E-07 28.92 0 0 0 2 2 4 1.36382850 -1.40144638 -311.11370712 -7.8126E-07 1.85E-09 45.14 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.36628961 -1.40922648 -311.12148722 -7.7809E-03 3.56E-04 59.12 1 1 1 1 1 6 1.36628780 -1.40922651 -311.12148725 -3.0600E-08 1.31E-08 75.42 1 1 1 2 2 7 1.36628803 -1.40922653 -311.12148728 -2.6162E-08 2.99E-11 93.55 1 1 1 3 3 CPU time for iterative RMP2-F12 93.55 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.232213610 -0.205365098 -0.014321495 -0.012527016 RMP2-F12/3*C(FIX) -0.224433454 -0.199523987 -0.013293766 -0.011615700 RMP2-F12/3*C(DX) -0.225890585 -0.200927317 -0.013329007 -0.011634260 RMP2-F12/3*C(FIX,DX) -0.240394087 -0.215850373 -0.013046078 -0.011497637 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.174108396 -0.893689259 -0.147019894 -0.133399242 RMP2-F12/3C(FIX) -1.406322005 -1.099054357 -0.161341389 -0.145926259 RMP2-F12/3*C(FIX) -1.398541849 -1.093213246 -0.160313661 -0.145014942 RMP2-F12/3*C(DX) -1.399998980 -1.094616576 -0.160348902 -0.145033502 RMP2-F12/3*C(FIX,DX) -1.414502483 -1.109539632 -0.160065972 -0.144896879 Reference energy -309.698002273350 CABS relaxation correction to RHF -0.014258471114 New reference energy -309.712260744464 RMP2-F12 singles (MO) energy -0.002904528817 RMP2-F12 pair energy -1.406322005038 RMP2-F12 correlation energy -1.409226533855 RMP2-F12/3C(FIX) energy -311.121487278319 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.35985015 -1.17290207 -310.87090435 -1.17290207 -0.00417488 0.11D-04 0.16D-02 1 1 544.82 2 1.36351969 -1.17738524 -310.87538751 -0.00448316 -0.00000397 0.17D-06 0.17D-05 2 2 560.31 3 1.36359066 -1.17743238 -310.87543466 -0.00004715 -0.00000001 0.49D-08 0.48D-08 3 3 576.43 4 1.36359115 -1.17743222 -310.87543450 0.00000016 0.00000000 0.99D-10 0.21D-10 4 4 593.06 Norm of t1 vector: 0.03590735 S-energy: -0.00242097 T1 diagnostic: 0.00026263 Norm of t2 vector: 0.60191512 P-energy: -1.17501125 Alpha-Beta: -0.89507327 Alpha-Alpha: -0.14685512 Beta-Beta: -0.13308286 Spin contamination 0.00000000 Reference energy -309.712260744467 RHF-RMP2 correlation energy -1.177432222706 !RHF-RMP2 energy -310.889692967173 (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 1.37523002 -1.18388403 -310.88188630 -1.18388403 -0.03180770 0.47D-02 0.66D-02 1 1 1296.28 2 1.40435644 -1.21436754 -310.91236981 -0.03048351 -0.00215007 0.20D-03 0.65D-03 2 2 1993.94 3 1.41439373 -1.22051061 -310.91851288 -0.00614307 -0.00020506 0.79D-04 0.45D-04 3 3 2692.02 4 1.41782394 -1.22210899 -310.92011127 -0.00159839 -0.00002378 0.10D-04 0.57D-05 4 4 3390.48 5 1.41867576 -1.22222568 -310.92022795 -0.00011668 -0.00000516 0.42D-05 0.70D-06 5 5 4088.75 6 1.41906027 -1.22227156 -310.92027383 -0.00004588 -0.00000103 0.69D-06 0.20D-06 6 6 4788.30 7 1.41923938 -1.22229489 -310.92029716 -0.00002333 -0.00000020 0.16D-06 0.30D-07 6 1 5486.25 8 1.41929280 -1.22229876 -310.92030104 -0.00000388 -0.00000004 0.24D-07 0.80D-08 6 2 6184.16 9 1.41931221 -1.22230070 -310.92030297 -0.00000194 -0.00000001 0.72D-08 0.13D-08 6 3 6884.31 10 1.41931457 -1.22229991 -310.92030218 0.00000079 0.00000000 0.11D-08 0.31D-09 6 4 7582.78 Norm of t1 vector: 0.11351038 S-energy: -0.00302194 T1 diagnostic: 0.01110359 D1 diagnostic: 0.03554051 Norm of t2 vector: 0.63751860 P-energy: -1.21927797 Alpha-Beta: -0.95985549 Alpha-Alpha: -0.13632802 Beta-Beta: -0.12309446 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.698002273353 CABS relaxation correction to RHF -0.014258471114 New reference energy -309.712260744467 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003021942387 RCCSD-F12a pair energy -1.443805862309 RCCSD-F12a correlation energy -1.446827804695 Triples (T) contribution -0.046352140326 Total correlation energy -1.493179945022 RHF-RCCSD-F12a energy -311.159088549162 RHF-RCCSD[T]-F12a energy -311.206930468546 RHF-RCCSD-T-F12a energy -311.204835738242 !RHF-RCCSD(T)-F12a energy -311.205440689488 Program statistics: Available memory in ccsd: 1329995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (10 integral passes) Max. memory used in cckint: 449214363 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.07 500 610 700 900 950 970 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 6.24 700 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 * 25548.27 25431.04 58.34 49.72 3.26 5.25 0.12 0.41 REAL TIME * 26013.64 SEC DISK USED * 44.95 GB SF USED * 55.36 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.20544069 -309.69800227 -309.61607340 -305.81020175 ********************************************************************************************************************************** Variable memory released