Primary working directories : /scratch/8181799 Secondary working directories : /scratch/8181799 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/ss/irc-via-16ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/ss/irc-via-16ooh-15/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 id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -1.8295398219 -1.3329414634 -0.895527319 H -2.411733587 -0.4564063603 -1.177122165 H -1.5357163345 -1.8556328085 -1.8048488629 H -2.4527774946 -1.9964506735 -0.2997835343 C -0.5946076435 -0.9302354871 -0.113425533 H 0.0064243473 -1.8109862329 0.128246137 C 0.2855598031 0.0738230826 -0.8973460985 H 0.3595682521 -0.3396853351 -1.915414598 C 1.6574053052 0.2933061107 -0.3677005789 H 0.3402845113 0.6617555594 1.7197248024 H 2.0338616475 1.3053763913 -0.3835874957 C 2.5530817188 -0.8472309322 -0.0518659201 H 2.5215496636 -1.6181845262 -0.8306186695 H 3.5859347444 -0.5213410185 0.0523425637 H 2.264711639 -1.3405487377 0.8828401741 O -1.096605107 -0.3769753419 1.098016841 O -0.0307425776 -0.1839252913 2.0148766844 H -1.2671530013 1.7533870386 0.4583537029 O -0.4046400951 1.2935245037 -1.1407180701 O -0.4471729695 2.0687275221 0.0577319395 } 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= 0.71 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 24-Nov-17 TIME: 22:14:00 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 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 -3.457329210 -2.518894315 -1.692301376 2 H 1.00 -4.557515981 -0.862483026 -2.224438515 3 H 1.00 -2.902083288 -3.506637809 -3.410670059 4 H 1.00 -4.635077726 -3.772745008 -0.566508779 5 C 6.00 -1.123645602 -1.757890308 -0.214343194 6 H 1.00 0.012140257 -3.422268008 0.242350076 7 C 6.00 0.539629822 0.139505408 -1.695738371 8 H 1.00 0.679485522 -0.641912254 -3.619609018 9 C 6.00 3.132042116 0.554268222 -0.694853392 10 H 1.00 0.643044533 1.250536773 3.249808898 11 H 1.00 3.843441503 2.466803878 -0.724875314 12 C 6.00 4.824625240 -1.601034432 -0.098012385 13 H 1.00 4.765038291 -3.057925585 -1.569641805 14 H 1.00 6.776434592 -0.985191746 0.098913110 15 H 1.00 4.279684764 -2.533269980 1.668326147 16 O 8.00 -2.072283327 -0.712380154 2.074951117 17 O 8.00 -0.058095052 -0.347568429 3.807565122 18 H 1.00 -2.394572139 3.313421305 0.866162970 19 O 8.00 -0.764658962 2.444407056 -2.155644746 20 O 8.00 -0.845034446 3.909328457 0.109097555 Bond lengths in Bohr (Angstrom) 1-2 2.058465260 1-3 2.058330920 1-4 2.055879885 1-5 2.865234139 5-6 2.066090847 ( 1.089292901) ( 1.089221811) ( 1.087924779) ( 1.516216605) ( 1.093328188) 5- 7 2.925940415 5-16 2.689586112 7- 8 2.081213936 7- 9 2.809697570 7-19 2.687983391 ( 1.548340983) ( 1.423267672) ( 1.101330982) ( 1.486827918) ( 1.422419549) 9-11 2.040780008 9-12 2.804707890 10-17 1.832110521 12-13 2.071660104 12-14 2.056113229 ( 1.079934269) ( 1.484187493) ( 0.969511132) ( 1.096275312) ( 1.088048260) 12-15 2.070259657 16-17 2.681789196 18-20 1.824642551 19-20 2.698427805 ( 1.095534227) ( 1.419141722) ( 0.965559253) ( 1.427946494) Bond angles 1- 5- 6 110.35303954 1- 5- 7 111.96704183 1- 5-16 104.77507231 2- 1- 3 108.33118108 2-1-4 109.03486490 2-1-5 110.78974505 3-1-4 108.60356936 3-1-5 109.77774733 4- 1- 5 110.24973222 5- 7- 8 105.23285653 5- 7- 9 116.09546288 5- 7-19 111.52141015 5-16-17 109.74816233 6- 5- 7 108.77219029 6- 5-16 108.59601268 7- 5-16 112.29443311 7- 9-11 117.04790453 7- 9-12 121.27698223 7-19-20 109.65554016 8- 7- 9 108.82730233 8- 7-19 101.32639786 9- 7-19 112.46218315 9-12-13 111.83250757 9-12-14 111.28943567 9-12-15 111.63832246 10-17-16 102.08726722 11- 9-12 120.85924435 13-12-14 107.81680691 13-12-15 106.36980656 14-12-15 107.63952815 18-20-19 101.31628613 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 521.07690790 Eigenvalues of metric 1 0.205E+00 0.214E+00 0.231E+00 0.268E+00 0.294E+00 0.339E+00 0.355E+00 0.356E+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 ( 71.5%) Node minimum: 1.049 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1406283. AND WROTE 169021. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC SORT2 READ 1177425. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.59 0.43 REAL TIME * 1.88 SEC DISK USED * 33.98 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.55796694 1402.802080 0.37995 -0.97801 -0.65735 0 start 2 0.000D+00 0.787D-02 -488.64090584 1399.588852 0.27781 -0.58498 -0.39999 1 diag,B 3 0.118D-01 0.246D-02 -488.65291867 1398.247657 0.24244 -0.48801 -0.35958 2 diag,B 4 0.463D-02 0.715D-03 -488.65439926 1397.995396 0.23971 -0.46209 -0.36063 3 diag,B 5 0.163D-02 0.185D-03 -488.65453623 1398.012141 0.24634 -0.45894 -0.36348 4 diag,B 6 0.444D-03 0.493D-04 -488.65454637 1398.009974 0.24723 -0.45720 -0.36330 5 diag,B 7 0.132D-03 0.135D-04 -488.65454700 1398.007360 0.24725 -0.45674 -0.36307 6 fixocc 8 0.375D-04 0.517D-05 -488.65454710 1398.007238 0.24722 -0.45668 -0.36310 7 diag,B 9 0.176D-04 0.176D-05 -488.65454711 1398.007306 0.24721 -0.45667 -0.36311 8 diag,B 10 0.690D-05 0.498D-06 -488.65454711 1398.007265 0.24720 -0.45668 -0.36312 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.654547109553 Nuclear energy 521.07690790 One-electron energy -1708.73508743 Two-electron energy 699.00363243 Virial quotient -1.00860121 !RHF STATE 1.1 Dipole moment 0.24719596 -0.45667739 -0.36311795 Dipole moment /Debye 0.62826830 -1.16068212 -0.92289331 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.321860 -20.320235 -20.315621 -20.315348 -11.116739 -11.115958 -11.056902 -11.053113 -11.014315 -1.424044 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.405135 -1.172925 -1.145591 -1.011909 -0.972554 -0.890670 -0.797995 -0.731563 -0.668901 -0.615946 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.603512 -0.583764 -0.582973 -0.563525 -0.537275 -0.535332 -0.518672 -0.498433 -0.488561 -0.475625 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.449290 -0.435894 -0.392314 -0.372506 -0.364587 -0.332206 -0.324215 0.453710 0.459176 HOMO 37.1 -0.324215 = -8.8224eV LUMO 38.1 0.453710 = 12.3461eV LUMO-HOMO 0.777925 = 21.1684eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.73 0.14 0.43 REAL TIME * 2.44 SEC DISK USED * 98.21 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 -3.457329210 -2.518894315 -1.692301376 2 H 1.00 -4.557515981 -0.862483026 -2.224438515 3 H 1.00 -2.902083288 -3.506637809 -3.410670059 4 H 1.00 -4.635077726 -3.772745008 -0.566508779 5 C 6.00 -1.123645602 -1.757890308 -0.214343194 6 H 1.00 0.012140257 -3.422268008 0.242350076 7 C 6.00 0.539629822 0.139505408 -1.695738371 8 H 1.00 0.679485522 -0.641912254 -3.619609018 9 C 6.00 3.132042116 0.554268222 -0.694853392 10 H 1.00 0.643044533 1.250536773 3.249808898 11 H 1.00 3.843441503 2.466803878 -0.724875314 12 C 6.00 4.824625240 -1.601034432 -0.098012385 13 H 1.00 4.765038291 -3.057925585 -1.569641805 14 H 1.00 6.776434592 -0.985191746 0.098913110 15 H 1.00 4.279684764 -2.533269980 1.668326147 16 O 8.00 -2.072283327 -0.712380154 2.074951117 17 O 8.00 -0.058095052 -0.347568429 3.807565122 18 H 1.00 -2.394572139 3.313421305 0.866162970 19 O 8.00 -0.764658962 2.444407056 -2.155644746 20 O 8.00 -0.845034446 3.909328457 0.109097555 Bond lengths in Bohr (Angstrom) 1-2 2.058465260 1-3 2.058330920 1-4 2.055879885 1-5 2.865234139 5-6 2.066090847 ( 1.089292901) ( 1.089221811) ( 1.087924779) ( 1.516216605) ( 1.093328188) 5- 7 2.925940415 5-16 2.689586112 7- 8 2.081213936 7- 9 2.809697570 7-19 2.687983391 ( 1.548340983) ( 1.423267672) ( 1.101330982) ( 1.486827918) ( 1.422419549) 9-11 2.040780008 9-12 2.804707890 10-17 1.832110521 12-13 2.071660104 12-14 2.056113229 ( 1.079934269) ( 1.484187493) ( 0.969511132) ( 1.096275312) ( 1.088048260) 12-15 2.070259657 16-17 2.681789196 18-20 1.824642551 19-20 2.698427805 ( 1.095534227) ( 1.419141722) ( 0.965559253) ( 1.427946494) Bond angles 1- 5- 6 110.35303954 1- 5- 7 111.96704183 1- 5-16 104.77507231 2- 1- 3 108.33118108 2-1-4 109.03486490 2-1-5 110.78974505 3-1-4 108.60356936 3-1-5 109.77774733 4- 1- 5 110.24973222 5- 7- 8 105.23285653 5- 7- 9 116.09546288 5- 7-19 111.52141015 5-16-17 109.74816233 6- 5- 7 108.77219029 6- 5-16 108.59601268 7- 5-16 112.29443311 7- 9-11 117.04790453 7- 9-12 121.27698223 7-19-20 109.65554016 8- 7- 9 108.82730233 8- 7-19 101.32639786 9- 7-19 112.46218315 9-12-13 111.83250757 9-12-14 111.28943567 9-12-15 111.63832246 10-17-16 102.08726722 11- 9-12 120.85924435 13-12-14 107.81680691 13-12-15 106.36980656 14-12-15 107.63952815 18-20-19 101.31628613 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 521.07690790 Eigenvalues of metric 1 0.184E-02 0.289E-02 0.360E-02 0.512E-02 0.849E-02 0.103E-01 0.121E-01 0.129E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 492.569 MB (compressed) written to integral file ( 45.0%) Node minimum: 63.177 MB, node maximum: 75.497 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 136786460. AND WROTE 17469506. INTEGRALS IN 51 RECORDS. CPU TIME: 3.10 SEC, REAL TIME: 4.06 SEC SORT2 READ 121943576. AND WROTE 135655156. INTEGRALS IN 2016 RECORDS. CPU TIME: 0.31 SEC, REAL TIME: 0.75 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 6.48 5.75 0.14 0.43 REAL TIME * 10.11 SEC DISK USED * 2.02 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999839 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999828 <10.1|10.1> = 0.999658 <11.1|11.1> = 0.999659 <12.1|12.1> = 0.999668 <13.1|13.1> = 0.999604 <14.1|14.1> = 0.999792 <15.1|15.1> = 0.999825 <16.1|16.1> = 0.999735 <17.1|17.1> = 0.999606 <18.1|18.1> = 0.999163 <19.1|19.1> = 0.998353 <20.1|20.1> = 0.998602 <21.1|21.1> = 0.998121 <22.1|22.1> = 0.998198 <23.1|23.1> = 0.998553 <24.1|24.1> = 0.998409 <25.1|25.1> = 0.998292 <26.1|26.1> = 0.998791 <27.1|27.1> = 0.999139 <28.1|28.1> = 0.998740 <29.1|29.1> = 0.997832 <30.1|30.1> = 0.998864 <31.1|31.1> = 0.997242 <32.1|32.1> = 0.997087 <33.1|33.1> = 0.996240 <34.1|34.1> = 0.995968 <35.1|35.1> = 0.996048 <36.1|36.1> = 0.996512 <37.1|37.1> = 0.998341 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.29940870 1404.979347 0.29264 -0.50122 -0.36960 0 start 2 0.000D+00 0.128D-01 -494.89135821 1393.076636 0.24088 -0.43956 -0.32596 1 diag,B 3 0.209D-01 0.293D-02 -494.94877812 1394.451598 0.29957 -0.57583 -0.43315 2 diag,B 4 0.643D-02 0.109D-02 -494.96052205 1393.818470 0.30912 -0.57292 -0.42602 3 diag,B 5 0.251D-02 0.423D-03 -494.96324360 1393.900846 0.32782 -0.59887 -0.44589 4 diag,B 6 0.119D-02 0.139D-03 -494.96357572 1393.938086 0.33311 -0.60335 -0.44792 5 diag,B 7 0.497D-03 0.312D-04 -494.96359180 1393.935354 0.33519 -0.60459 -0.44769 6 diag,B 8 0.957D-04 0.118D-04 -494.96359399 1393.940202 0.33504 -0.60492 -0.44811 7 orth 9 0.333D-04 0.458D-05 -494.96359437 1393.942083 0.33539 -0.60503 -0.44785 8 diag,B 10 0.123D-04 0.213D-05 -494.96359447 1393.941273 0.33543 -0.60507 -0.44783 9 diag,B 11 0.642D-05 0.983D-06 -494.96359448 1393.941550 0.33546 -0.60507 -0.44781 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.963594482760 Nuclear energy 521.07690790 One-electron energy -1713.01127720 Two-electron energy 696.97077482 Virial quotient -1.00040639 !RHF STATE 1.1 Dipole moment 0.33545874 -0.60507266 -0.44781408 Dipole moment /Debye 0.85259523 -1.53784057 -1.13815532 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628621 -20.628312 -20.627481 -20.624511 -11.303603 -11.300781 -11.237110 -11.235729 -11.233112 -1.502778 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486017 -1.248049 -1.226666 -1.066072 -1.019834 -0.938546 -0.846511 -0.794274 -0.751064 -0.702523 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.680346 -0.671845 -0.645231 -0.636474 -0.626455 -0.574050 -0.561480 -0.554365 -0.551259 -0.533000 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522998 -0.515284 -0.497834 -0.481320 -0.470996 -0.433678 -0.353442 0.171586 0.190807 HOMO 37.1 -0.353442 = -9.6176eV LUMO 38.1 0.171586 = 4.6691eV LUMO-HOMO 0.525028 = 14.2867eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 9.19 2.71 5.75 0.14 0.43 REAL TIME * 13.42 SEC DISK USED * 2.06 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.457329210 -2.518894315 -1.692301376 2 H 1.00 -4.557515981 -0.862483026 -2.224438515 3 H 1.00 -2.902083288 -3.506637809 -3.410670059 4 H 1.00 -4.635077726 -3.772745008 -0.566508779 5 C 6.00 -1.123645602 -1.757890308 -0.214343194 6 H 1.00 0.012140257 -3.422268008 0.242350076 7 C 6.00 0.539629822 0.139505408 -1.695738371 8 H 1.00 0.679485522 -0.641912254 -3.619609018 9 C 6.00 3.132042116 0.554268222 -0.694853392 10 H 1.00 0.643044533 1.250536773 3.249808898 11 H 1.00 3.843441503 2.466803878 -0.724875314 12 C 6.00 4.824625240 -1.601034432 -0.098012385 13 H 1.00 4.765038291 -3.057925585 -1.569641805 14 H 1.00 6.776434592 -0.985191746 0.098913110 15 H 1.00 4.279684764 -2.533269980 1.668326147 16 O 8.00 -2.072283327 -0.712380154 2.074951117 17 O 8.00 -0.058095052 -0.347568429 3.807565122 18 H 1.00 -2.394572139 3.313421305 0.866162970 19 O 8.00 -0.764658962 2.444407056 -2.155644746 20 O 8.00 -0.845034446 3.909328457 0.109097555 Bond lengths in Bohr (Angstrom) 1-2 2.058465260 1-3 2.058330920 1-4 2.055879885 1-5 2.865234139 5-6 2.066090847 ( 1.089292901) ( 1.089221811) ( 1.087924779) ( 1.516216605) ( 1.093328188) 5- 7 2.925940415 5-16 2.689586112 7- 8 2.081213936 7- 9 2.809697570 7-19 2.687983391 ( 1.548340983) ( 1.423267672) ( 1.101330982) ( 1.486827918) ( 1.422419549) 9-11 2.040780008 9-12 2.804707890 10-17 1.832110521 12-13 2.071660104 12-14 2.056113229 ( 1.079934269) ( 1.484187493) ( 0.969511132) ( 1.096275312) ( 1.088048260) 12-15 2.070259657 16-17 2.681789196 18-20 1.824642551 19-20 2.698427805 ( 1.095534227) ( 1.419141722) ( 0.965559253) ( 1.427946494) Bond angles 1- 5- 6 110.35303954 1- 5- 7 111.96704183 1- 5-16 104.77507231 2- 1- 3 108.33118108 2-1-4 109.03486490 2-1-5 110.78974505 3-1-4 108.60356936 3-1-5 109.77774733 4- 1- 5 110.24973222 5- 7- 8 105.23285653 5- 7- 9 116.09546288 5- 7-19 111.52141015 5-16-17 109.74816233 6- 5- 7 108.77219029 6- 5-16 108.59601268 7- 5-16 112.29443311 7- 9-11 117.04790453 7- 9-12 121.27698223 7-19-20 109.65554016 8- 7- 9 108.82730233 8- 7-19 101.32639786 9- 7-19 112.46218315 9-12-13 111.83250757 9-12-14 111.28943567 9-12-15 111.63832246 10-17-16 102.08726722 11- 9-12 120.85924435 13-12-14 107.81680691 13-12-15 106.36980656 14-12-15 107.63952815 18-20-19 101.31628613 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 521.07690790 Eigenvalues of metric 1 0.313E-04 0.749E-04 0.118E-03 0.196E-03 0.211E-03 0.249E-03 0.346E-03 0.490E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9329.967 MB (compressed) written to integral file ( 46.0%) Node minimum: 1270.612 MB, node maximum: 1397.752 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533987467. AND WROTE 300226739. INTEGRALS IN 865 RECORDS. CPU TIME: 52.31 SEC, REAL TIME: 77.48 SEC SORT2 READ 2099466272. AND WROTE 2330089245. INTEGRALS IN 37324 RECORDS. CPU TIME: 7.42 SEC, REAL TIME: 13.54 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 83.50 74.31 2.71 5.75 0.14 0.43 REAL TIME * 120.89 SEC DISK USED * 34.49 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999961 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999944 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999924 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999906 <21.1|21.1> = 0.999889 <22.1|22.1> = 0.999903 <23.1|23.1> = 0.999903 <24.1|24.1> = 0.999908 <25.1|25.1> = 0.999900 <26.1|26.1> = 0.999913 <27.1|27.1> = 0.999902 <28.1|28.1> = 0.999911 <29.1|29.1> = 0.999893 <30.1|30.1> = 0.999897 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999888 <33.1|33.1> = 0.999856 <34.1|34.1> = 0.999842 <35.1|35.1> = 0.999844 <36.1|36.1> = 0.999837 <37.1|37.1> = 0.999864 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 -495.04501886 1393.945092 0.33676 -0.60765 -0.44931 0 start 2 0.000D+00 0.303D-02 -495.09601646 1394.573751 0.32924 -0.60178 -0.45068 1 diag,B 3 0.844D-02 0.478D-03 -495.09930027 1394.123915 0.32885 -0.60866 -0.45880 2 diag,B 4 0.227D-02 0.106D-03 -495.09964904 1394.102658 0.33794 -0.62476 -0.47352 3 diag,B 5 0.592D-03 0.337D-04 -495.09968958 1394.022545 0.33980 -0.63100 -0.47885 4 diag,B 6 0.166D-03 0.118D-04 -495.09969436 1394.023455 0.34189 -0.63463 -0.48158 5 diag,B 7 0.667D-04 0.429D-05 -495.09969494 1394.024144 0.34183 -0.63558 -0.48268 6 diag,B 8 0.237D-04 0.191D-05 -495.09969507 1394.024092 0.34191 -0.63604 -0.48312 7 orth 9 0.106D-04 0.622D-06 -495.09969509 1394.024430 0.34185 -0.63615 -0.48330 8 diag,B 10 0.348D-05 0.261D-06 -495.09969509 1394.024383 0.34184 -0.63615 -0.48331 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.099695091885 Nuclear energy 521.07690790 One-electron energy -1713.18879440 Two-electron energy 697.01219141 Virial quotient -1.00111352 !RHF STATE 1.1 Dipole moment 0.34184210 -0.63615084 -0.48331296 Dipole moment /Debye 0.86881905 -1.61682825 -1.22837856 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.630711 -20.629875 -20.627721 -20.624852 -11.303879 -11.300826 -11.232010 -11.230656 -11.229533 -1.502827 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486340 -1.248570 -1.227370 -1.066116 -1.019890 -0.938787 -0.847392 -0.796367 -0.753791 -0.705633 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.683769 -0.674683 -0.647492 -0.639405 -0.629998 -0.576331 -0.563856 -0.556617 -0.553582 -0.535419 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.525384 -0.518180 -0.501130 -0.484597 -0.474453 -0.436985 -0.354336 0.045036 0.049641 HOMO 37.1 -0.354336 = -9.6420eV LUMO 38.1 0.045036 = 1.2255eV LUMO-HOMO 0.399372 = 10.8675eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 147.95 64.45 74.31 2.71 5.75 0.14 0.43 REAL TIME * 219.71 SEC DISK USED * 34.64 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 400.55 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.16 sec Construction of ABS: Pseudo-inverse stability 1.40E-10 Smallest eigenvalue of S 1.69E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.14E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.69E-05 (threshold= 1.69E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 9.16E-10 Smallest eigenvalue of S 1.33E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.33E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.33E-06 (threshold= 1.33E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.41 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.13 sec TOTAL ALPHA BETA Singles Contributions MO -0.002908597 -0.001471169 -0.001437428 Singles Contributions CABS -0.021668455 -0.010812010 -0.010856445 Pure DF-RHF relaxation -0.021562758 CPU time for singles 5.71 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 271.74 sec CPU time for F12 matrices 159.87 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 1.47894661 -2.00597694 -497.12723479 -2.0275E+00 4.77E-01 7.97 1 1 1 0 0 2 1.47909487 -2.00614146 -497.12739931 -1.6452E-04 8.56E-05 45.21 0 0 0 1 1 3 1.47927206 -2.00633887 -497.12759672 -1.9741E-04 4.04E-07 88.17 0 0 0 2 2 4 1.47927392 -2.00633966 -497.12759751 -7.8481E-07 1.77E-09 138.51 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.48240696 -2.01652933 -497.13778718 -1.0190E-02 4.62E-04 181.86 1 1 1 1 1 6 1.48240509 -2.01652944 -497.13778729 -1.1030E-07 1.34E-08 237.26 1 1 1 2 2 7 1.48240534 -2.01652951 -497.13778736 -7.3739E-08 2.93E-11 302.39 1 1 1 3 3 CPU time for iterative RMP2-F12 302.39 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349970139 -0.304979951 -0.023406590 -0.021583597 RMP2-F12/3*C(FIX) -0.339780283 -0.297774906 -0.021854729 -0.020150647 RMP2-F12/3*C(DX) -0.344515323 -0.302377856 -0.021927338 -0.020210129 RMP2-F12/3*C(FIX,DX) -0.380214487 -0.336679406 -0.022559271 -0.020975810 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.663650777 -1.242838008 -0.217135808 -0.203676962 RMP2-F12/3C(FIX) -2.013620916 -1.547817959 -0.240542398 -0.225260559 RMP2-F12/3*C(FIX) -2.003431060 -1.540612914 -0.238990536 -0.223827609 RMP2-F12/3*C(DX) -2.008166100 -1.545215864 -0.239063145 -0.223887091 RMP2-F12/3*C(FIX,DX) -2.043865264 -1.579517413 -0.239695079 -0.224652772 Reference energy -495.099695091887 CABS relaxation correction to RHF -0.021562757792 New reference energy -495.121257849679 RMP2-F12 singles (MO) energy -0.002908596922 RMP2-F12 pair energy -2.013620915881 RMP2-F12 correlation energy -2.016529512803 RMP2-F12/3C(FIX) energy -497.137787362482 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47437582 -1.66105062 -496.76074571 -1.66105062 -0.00534020 0.10D-04 0.19D-02 1 1 1260.98 2 1.47890955 -1.66676390 -496.76645899 -0.00571328 -0.00000499 0.17D-06 0.21D-05 2 2 1339.93 3 1.47900306 -1.66682974 -496.76652483 -0.00006584 -0.00000002 0.46D-08 0.56D-08 3 3 1439.53 4 1.47900370 -1.66682955 -496.76652464 0.00000018 0.00000000 0.91D-10 0.23D-10 4 4 1541.60 Norm of t1 vector: 0.03566873 S-energy: -0.00242636 T1 diagnostic: 0.00022626 Norm of t2 vector: 0.69118119 P-energy: -1.66440319 Alpha-Beta: -1.24434916 Alpha-Alpha: -0.21683244 Beta-Beta: -0.20322159 Spin contamination 0.00000000 Reference energy -495.121257849681 RHF-RMP2 correlation energy -1.666829553049 !RHF-RMP2 energy -496.788087402729 (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 1.47113435 -1.63616711 -496.73586220 -1.63616711 -0.04562420 0.75D-02 0.80D-02 1 1 3497.73 2 1.50764016 -1.67658459 -496.77627968 -0.04041748 -0.00379782 0.32D-03 0.12D-02 2 2 6169.25 3 1.52296065 -1.68560020 -496.78529529 -0.00901561 -0.00038306 0.15D-03 0.79D-04 3 3 7503.55 4 1.52919617 -1.68854260 -496.78823769 -0.00294240 -0.00004583 0.16D-04 0.11D-04 4 4 8977.73 5 1.53074749 -1.68878234 -496.78847743 -0.00023974 -0.00000965 0.72D-05 0.12D-05 5 5 10522.72 6 1.53142772 -1.68886967 -496.78856476 -0.00008734 -0.00000174 0.10D-05 0.32D-06 6 6 12717.12 7 1.53170337 -1.68890825 -496.78860334 -0.00003857 -0.00000034 0.25D-06 0.49D-07 6 1 14992.06 8 1.53176929 -1.68890729 -496.78860238 0.00000096 -0.00000007 0.38D-07 0.15D-07 6 3 17001.33 9 1.53181115 -1.68891872 -496.78861382 -0.00001144 -0.00000002 0.11D-07 0.22D-08 6 2 18227.05 10 1.53181538 -1.68891854 -496.78861363 0.00000018 0.00000000 0.21D-08 0.56D-09 6 4 20469.43 Norm of t1 vector: 0.14034570 S-energy: -0.00303427 T1 diagnostic: 0.01258852 D1 diagnostic: 0.03736106 Norm of t2 vector: 0.71562453 P-energy: -1.68588427 Alpha-Beta: -1.30805225 Alpha-Alpha: -0.19545659 Beta-Beta: -0.18237543 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.099695091888 CABS relaxation correction to RHF -0.021562757792 New reference energy -495.121257849681 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003034274240 RCCSD-F12a pair energy -2.024385454827 RCCSD-F12a correlation energy -2.027419729066 Triples (T) contribution -0.068010684458 Total correlation energy -2.095430413524 RHF-RCCSD-F12a energy -497.148677578747 RHF-RCCSD[T]-F12a energy -497.219335421244 RHF-RCCSD-T-F12a energy -497.215549575372 !RHF-RCCSD(T)-F12a energy -497.216688263205 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (10 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 55309.28 55161.32 64.45 74.31 2.71 5.75 0.14 0.43 REAL TIME * 62720.43 SEC DISK USED * 145.19 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.21668826 -495.09969509 -494.96359448 -488.65454711 ********************************************************************************************************************************** Variable memory released