Primary working directories : /scratch/8652539 Secondary working directories : /scratch/8652539 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 /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 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.8443461714 -0.4384103294 1.4368179151 H 2.3453729291 0.4856871389 1.1538597941 H 1.5450775817 -0.3507626179 2.4805009516 H 2.54301634 -1.2675188138 1.3449739119 C 0.6209614043 -0.6770798446 0.5795848831 H 0.1391043773 -1.6209307161 0.8300995721 C -0.4096513186 0.4580120442 0.664159546 H -0.6722924961 0.530838637 1.7249632568 C -1.6867522844 0.2481236776 -0.1377607282 H -1.4475598693 0.1191999407 -1.1913971982 H -2.2606165953 1.1719837901 -0.0568949097 C -2.5183236084 -0.9291803936 0.3575932007 H -2.7279707235 -0.8514776156 1.4264088905 H -3.4737384511 -0.9606472139 -0.1639526543 H -2.0187156473 -1.8801213544 0.1746740245 O 1.1060734506 -0.8221722396 -0.7861282676 O 0.3892675224 -1.6446314864 -1.4960514457 H 1.165786734 1.5331186901 -1.1736258106 O 0.1894822921 1.7267654785 0.4314143216 O 0.3261581911 1.959569228 -0.9661972538 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.00 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.81 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: 18-Jan-18 TIME: 09:16:02 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 3990000000 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 3.485309155 -0.828475456 2.715192360 2 H 1.00 4.432112512 0.917815678 2.180479005 3 H 1.00 2.919773481 -0.662845285 4.687467467 4 H 1.00 4.805604430 -2.395263425 2.541632347 5 C 6.00 1.173446992 -1.279495475 1.095256699 6 H 1.00 0.262869177 -3.063115131 1.568660853 7 C 6.00 -0.774128802 0.865517328 1.255079650 8 H 1.00 -1.270448698 1.003139644 3.259708142 9 C 6.00 -3.187499869 0.468885797 -0.260330048 10 H 1.00 -2.735491712 0.225255243 -2.251414418 11 H 1.00 -4.271946253 2.214728394 -0.107515798 12 C 6.00 -4.758941930 -1.755896471 0.675753216 13 H 1.00 -5.155117562 -1.609059501 2.695522154 14 H 1.00 -6.564414325 -1.815360143 -0.309825615 15 H 1.00 -3.814819711 -3.552914454 0.330086069 16 O 8.00 2.090175903 -1.553680366 -1.485567130 17 O 8.00 0.735609009 -3.107903096 -2.827127511 18 H 1.00 2.203017655 2.897174451 -2.217831363 19 O 8.00 0.358069639 3.263113848 0.815254917 20 O 8.00 0.616349657 3.703049176 -1.825848199 Bond lengths in Bohr (Angstrom) 1-2 2.057155243 1-3 2.058429753 1-4 2.056241044 1-5 2.858726511 5-6 2.057805270 ( 1.088599670) ( 1.089274112) ( 1.088115897) ( 1.512772917) ( 1.088943649) 5- 7 2.901667586 5-16 2.752493576 7- 8 2.069736393 7- 9 2.877176225 7-19 2.687710582 ( 1.535496354) ( 1.456556868) ( 1.095257328) ( 1.522536085) ( 1.422275184) 9-10 2.056230578 9-11 2.060908180 9-12 2.880162872 12-13 2.063488016 12-14 2.057822181 ( 1.088110359) ( 1.090585639) ( 1.524116550) ( 1.091950829) ( 1.088952598) 12-15 2.059156666 16-17 2.459724379 18-20 1.822251412 19-20 2.689921435 ( 1.089658777) ( 1.301630082) ( 0.964293917) ( 1.423445118) Bond angles 1- 5- 6 111.36059624 1- 5- 7 113.26316155 1- 5-16 106.12270099 2- 1- 3 107.89018749 2-1-4 109.23004896 2-1-5 111.02905434 3-1-4 108.57791335 3-1-5 109.47870684 4- 1- 5 110.56174238 5- 7- 8 105.27496725 5- 7- 9 115.59947601 5- 7-19 111.57308497 5-16-17 113.01202825 6- 5- 7 109.33338458 6- 5-16 106.06575792 7- 5-16 110.41547169 7- 9-10 109.99627372 7- 9-11 106.59115248 7- 9-12 113.13870066 7-19-20 110.30492570 8- 7- 9 108.55141285 8- 7-19 101.54836003 9- 7-19 112.96243376 9-12-13 111.58680752 9-12-14 110.20381133 9-12-15 111.67824566 10- 9-11 106.72875485 10- 9-12 110.06757106 11- 9-12 110.06967746 13-12-14 107.60195547 13-12-15 108.32708028 14-12-15 107.25691323 18-20-19 102.85481747 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.47033260 Eigenvalues of metric 1 0.200E+00 0.210E+00 0.232E+00 0.257E+00 0.288E+00 0.344E+00 0.353E+00 0.359E+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 ( 70.3%) 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 1406269. AND WROTE 166973. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.32 SEC SORT2 READ 1163812. 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 13.22 500 610 700 900 950 970 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 * 0.53 0.41 REAL TIME * 73.64 SEC DISK USED * 33.92 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 -488.59376082 1390.419852 0.37747 -0.37970 1.70314 0 start 2 0.000D+00 0.828D-02 -488.69395696 1389.632772 0.00271 -0.56743 0.97196 1 diag,B 3 0.130D-01 0.278D-02 -488.71020322 1388.555996 0.03741 -0.53739 0.78977 2 diag,B 4 0.415D-02 0.136D-02 -488.71910838 1388.139195 0.01477 -0.57145 0.67441 3 diag,B 5 0.324D-02 0.847D-03 -488.72350583 1388.124856 0.01060 -0.60671 0.63957 4 diag,B 6 0.212D-02 0.553D-03 -488.72621029 1388.083465 0.01416 -0.63089 0.61717 5 diag,B 7 0.283D-02 0.125D-03 -488.72625708 1388.110278 0.00629 -0.63287 0.61401 6 fixocc 8 0.276D-03 0.633D-04 -488.72626924 1388.095398 0.00899 -0.63205 0.61259 7 diag,B 9 0.300D-03 0.254D-04 -488.72627133 1388.102168 0.00762 -0.63237 0.61283 8 diag,B 10 0.941D-04 0.466D-05 -488.72627142 1388.101582 0.00762 -0.63236 0.61279 9 orth 11 0.167D-04 0.199D-05 -488.72627145 1388.101616 0.00757 -0.63238 0.61279 9 diag,B 12 0.761D-05 0.148D-05 -488.72627150 1388.101635 0.00759 -0.63240 0.61277 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.726271500385 Nuclear energy 516.47033260 One-electron energy -1699.24742155 Two-electron energy 694.05081745 Virial quotient -1.00913679 !RHF STATE 1.1 Dipole moment 0.00759230 -0.63239880 0.61277053 Dipole moment /Debye 0.01929643 -1.60729215 1.55740531 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.352519 -20.342692 -20.315026 -20.308284 -11.121098 -11.113266 -11.061196 -11.057515 -11.048047 -1.466402 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.405542 -1.158885 -1.098555 -1.020864 -0.965384 -0.888402 -0.819646 -0.748601 -0.660244 -0.620596 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.610074 -0.587349 -0.575116 -0.563922 -0.550393 -0.523712 -0.519511 -0.489847 -0.484751 -0.467603 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.465236 -0.446277 -0.428244 -0.359913 -0.353363 -0.343050 -0.463545 0.464747 0.472135 HOMO 37.1 -0.463545 = -12.6137eV LUMO 38.1 0.464747 = 12.6464eV LUMO-HOMO 0.928293 = 25.2601eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.22 500 610 700 900 950 970 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 * 0.68 0.14 0.41 REAL TIME * 102.21 SEC DISK USED * 135.06 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 3.485309155 -0.828475456 2.715192360 2 H 1.00 4.432112512 0.917815678 2.180479005 3 H 1.00 2.919773481 -0.662845285 4.687467467 4 H 1.00 4.805604430 -2.395263425 2.541632347 5 C 6.00 1.173446992 -1.279495475 1.095256699 6 H 1.00 0.262869177 -3.063115131 1.568660853 7 C 6.00 -0.774128802 0.865517328 1.255079650 8 H 1.00 -1.270448698 1.003139644 3.259708142 9 C 6.00 -3.187499869 0.468885797 -0.260330048 10 H 1.00 -2.735491712 0.225255243 -2.251414418 11 H 1.00 -4.271946253 2.214728394 -0.107515798 12 C 6.00 -4.758941930 -1.755896471 0.675753216 13 H 1.00 -5.155117562 -1.609059501 2.695522154 14 H 1.00 -6.564414325 -1.815360143 -0.309825615 15 H 1.00 -3.814819711 -3.552914454 0.330086069 16 O 8.00 2.090175903 -1.553680366 -1.485567130 17 O 8.00 0.735609009 -3.107903096 -2.827127511 18 H 1.00 2.203017655 2.897174451 -2.217831363 19 O 8.00 0.358069639 3.263113848 0.815254917 20 O 8.00 0.616349657 3.703049176 -1.825848199 Bond lengths in Bohr (Angstrom) 1-2 2.057155243 1-3 2.058429753 1-4 2.056241044 1-5 2.858726511 5-6 2.057805270 ( 1.088599670) ( 1.089274112) ( 1.088115897) ( 1.512772917) ( 1.088943649) 5- 7 2.901667586 5-16 2.752493576 7- 8 2.069736393 7- 9 2.877176225 7-19 2.687710582 ( 1.535496354) ( 1.456556868) ( 1.095257328) ( 1.522536085) ( 1.422275184) 9-10 2.056230578 9-11 2.060908180 9-12 2.880162872 12-13 2.063488016 12-14 2.057822181 ( 1.088110359) ( 1.090585639) ( 1.524116550) ( 1.091950829) ( 1.088952598) 12-15 2.059156666 16-17 2.459724379 18-20 1.822251412 19-20 2.689921435 ( 1.089658777) ( 1.301630082) ( 0.964293917) ( 1.423445118) Bond angles 1- 5- 6 111.36059624 1- 5- 7 113.26316155 1- 5-16 106.12270099 2- 1- 3 107.89018749 2-1-4 109.23004896 2-1-5 111.02905434 3-1-4 108.57791335 3-1-5 109.47870684 4- 1- 5 110.56174238 5- 7- 8 105.27496725 5- 7- 9 115.59947601 5- 7-19 111.57308497 5-16-17 113.01202825 6- 5- 7 109.33338458 6- 5-16 106.06575792 7- 5-16 110.41547169 7- 9-10 109.99627372 7- 9-11 106.59115248 7- 9-12 113.13870066 7-19-20 110.30492570 8- 7- 9 108.55141285 8- 7-19 101.54836003 9- 7-19 112.96243376 9-12-13 111.58680752 9-12-14 110.20381133 9-12-15 111.67824566 10- 9-11 106.72875485 10- 9-12 110.06757106 11- 9-12 110.06967746 13-12-14 107.60195547 13-12-15 108.32708028 14-12-15 107.25691323 18-20-19 102.85481747 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.47033260 Eigenvalues of metric 1 0.193E-02 0.286E-02 0.407E-02 0.645E-02 0.810E-02 0.961E-02 0.117E-01 0.122E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 487.326 MB (compressed) written to integral file ( 44.9%) Node minimum: 62.915 MB, node maximum: 74.449 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 135708221. AND WROTE 17331514. INTEGRALS IN 51 RECORDS. CPU TIME: 2.67 SEC, REAL TIME: 3.76 SEC SORT2 READ 121206520. AND WROTE 135655156. INTEGRALS IN 1911 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.57 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 14.34 500 610 700 900 950 970 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 * 5.80 5.11 0.14 0.41 REAL TIME * 158.45 SEC DISK USED * 2.04 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> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999534 <11.1|11.1> = 0.999659 <12.1|12.1> = 0.999654 <13.1|13.1> = 0.999491 <14.1|14.1> = 0.999810 <15.1|15.1> = 0.999722 <16.1|16.1> = 0.999734 <17.1|17.1> = 0.999700 <18.1|18.1> = 0.999138 <19.1|19.1> = 0.998650 <20.1|20.1> = 0.998650 <21.1|21.1> = 0.998032 <22.1|22.1> = 0.998341 <23.1|23.1> = 0.997873 <24.1|24.1> = 0.998304 <25.1|25.1> = 0.998291 <26.1|26.1> = 0.998968 <27.1|27.1> = 0.998373 <28.1|28.1> = 0.997517 <29.1|29.1> = 0.998493 <30.1|30.1> = 0.998769 <31.1|31.1> = 0.997891 <32.1|32.1> = 0.998212 <33.1|33.1> = 0.997067 <34.1|34.1> = 0.996150 <35.1|35.1> = 0.995971 <36.1|36.1> = 0.996407 <37.1|37.1> = 0.994984 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 -494.37553707 1395.209764 -0.05161 -0.65726 0.64392 0 start 2 0.000D+00 0.126D-01 -494.93191910 1383.837750 -0.04356 -0.52096 0.55571 1 diag,B 3 0.202D-01 0.276D-02 -494.97978721 1384.700394 -0.00004 -0.69387 0.73144 2 diag,B 4 0.612D-02 0.975D-03 -494.98871634 1384.157803 0.01909 -0.70295 0.74533 3 diag,B 5 0.227D-02 0.377D-03 -494.99078649 1384.193663 0.02421 -0.72859 0.78392 4 diag,B 6 0.102D-02 0.140D-03 -494.99114857 1384.209869 0.02913 -0.72796 0.80013 5 diag,B 7 0.498D-03 0.425D-04 -494.99118164 1384.215888 0.02755 -0.72729 0.80351 6 diag,B 8 0.106D-03 0.202D-04 -494.99119498 1384.215074 0.02817 -0.72447 0.80635 7 orth 9 0.560D-04 0.121D-04 -494.99120022 1384.218647 0.02791 -0.72309 0.80757 8 diag,B 10 0.287D-04 0.652D-05 -494.99120257 1384.215777 0.02803 -0.72212 0.80831 9 diag,B 11 0.215D-04 0.288D-05 -494.99120300 1384.215106 0.02814 -0.72182 0.80861 9 diag,B 12 0.997D-05 0.118D-05 -494.99120307 1384.214889 0.02819 -0.72181 0.80865 9 diag,B 13 0.340D-05 0.824D-06 -494.99120317 1384.214721 0.02820 -0.72178 0.80871 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.991203168096 Nuclear energy 516.47033260 One-electron energy -1703.56889602 Two-electron energy 692.10736025 Virial quotient -1.00024873 !RHF STATE 1.1 Dipole moment 0.02820452 -0.72177789 0.80871480 Dipole moment /Debye 0.07168404 -1.83445625 2.05541337 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662408 -20.656577 -20.620729 -20.616891 -11.308280 -11.298173 -11.241804 -11.231202 -11.229349 -1.558863 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.485420 -1.234259 -1.182846 -1.067461 -1.021338 -0.933990 -0.862125 -0.810694 -0.731074 -0.696220 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.692688 -0.681601 -0.655173 -0.626298 -0.608082 -0.604054 -0.563678 -0.556143 -0.534702 -0.530204 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521522 -0.503568 -0.495448 -0.471897 -0.459281 -0.440354 -0.565297 0.170003 0.190313 HOMO 37.1 -0.565297 = -15.3825eV LUMO 38.1 0.170003 = 4.6260eV LUMO-HOMO 0.735300 = 20.0085eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.34 500 610 700 900 950 970 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 * 8.77 2.97 5.11 0.14 0.41 REAL TIME * 196.50 SEC DISK USED * 2.09 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 3.485309155 -0.828475456 2.715192360 2 H 1.00 4.432112512 0.917815678 2.180479005 3 H 1.00 2.919773481 -0.662845285 4.687467467 4 H 1.00 4.805604430 -2.395263425 2.541632347 5 C 6.00 1.173446992 -1.279495475 1.095256699 6 H 1.00 0.262869177 -3.063115131 1.568660853 7 C 6.00 -0.774128802 0.865517328 1.255079650 8 H 1.00 -1.270448698 1.003139644 3.259708142 9 C 6.00 -3.187499869 0.468885797 -0.260330048 10 H 1.00 -2.735491712 0.225255243 -2.251414418 11 H 1.00 -4.271946253 2.214728394 -0.107515798 12 C 6.00 -4.758941930 -1.755896471 0.675753216 13 H 1.00 -5.155117562 -1.609059501 2.695522154 14 H 1.00 -6.564414325 -1.815360143 -0.309825615 15 H 1.00 -3.814819711 -3.552914454 0.330086069 16 O 8.00 2.090175903 -1.553680366 -1.485567130 17 O 8.00 0.735609009 -3.107903096 -2.827127511 18 H 1.00 2.203017655 2.897174451 -2.217831363 19 O 8.00 0.358069639 3.263113848 0.815254917 20 O 8.00 0.616349657 3.703049176 -1.825848199 Bond lengths in Bohr (Angstrom) 1-2 2.057155243 1-3 2.058429753 1-4 2.056241044 1-5 2.858726511 5-6 2.057805270 ( 1.088599670) ( 1.089274112) ( 1.088115897) ( 1.512772917) ( 1.088943649) 5- 7 2.901667586 5-16 2.752493576 7- 8 2.069736393 7- 9 2.877176225 7-19 2.687710582 ( 1.535496354) ( 1.456556868) ( 1.095257328) ( 1.522536085) ( 1.422275184) 9-10 2.056230578 9-11 2.060908180 9-12 2.880162872 12-13 2.063488016 12-14 2.057822181 ( 1.088110359) ( 1.090585639) ( 1.524116550) ( 1.091950829) ( 1.088952598) 12-15 2.059156666 16-17 2.459724379 18-20 1.822251412 19-20 2.689921435 ( 1.089658777) ( 1.301630082) ( 0.964293917) ( 1.423445118) Bond angles 1- 5- 6 111.36059624 1- 5- 7 113.26316155 1- 5-16 106.12270099 2- 1- 3 107.89018749 2-1-4 109.23004896 2-1-5 111.02905434 3-1-4 108.57791335 3-1-5 109.47870684 4- 1- 5 110.56174238 5- 7- 8 105.27496725 5- 7- 9 115.59947601 5- 7-19 111.57308497 5-16-17 113.01202825 6- 5- 7 109.33338458 6- 5-16 106.06575792 7- 5-16 110.41547169 7- 9-10 109.99627372 7- 9-11 106.59115248 7- 9-12 113.13870066 7-19-20 110.30492570 8- 7- 9 108.55141285 8- 7-19 101.54836003 9- 7-19 112.96243376 9-12-13 111.58680752 9-12-14 110.20381133 9-12-15 111.67824566 10- 9-11 106.72875485 10- 9-12 110.06757106 11- 9-12 110.06967746 13-12-14 107.60195547 13-12-15 108.32708028 14-12-15 107.25691323 18-20-19 102.85481747 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.47033260 Eigenvalues of metric 1 0.378E-04 0.722E-04 0.113E-03 0.194E-03 0.258E-03 0.275E-03 0.340E-03 0.476E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9258.140 MB (compressed) written to integral file ( 45.7%) Node minimum: 1242.038 MB, node maximum: 1375.732 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533981419. AND WROTE 298719329. INTEGRALS IN 859 RECORDS. CPU TIME: 45.51 SEC, REAL TIME: 61.00 SEC SORT2 READ 2090018054. AND WROTE 2330089245. INTEGRALS IN 35952 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 8.20 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 18.14 500 610 700 900 950 970 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 * 73.05 64.25 2.97 5.11 0.14 0.41 REAL TIME * 330.45 SEC DISK USED * 34.35 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> = 0.999948 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999948 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999948 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999892 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999882 <23.1|23.1> = 0.999894 <24.1|24.1> = 0.999909 <25.1|25.1> = 0.999911 <26.1|26.1> = 0.999897 <27.1|27.1> = 0.999904 <28.1|28.1> = 0.999920 <29.1|29.1> = 0.999901 <30.1|30.1> = 0.999883 <31.1|31.1> = 0.999868 <32.1|32.1> = 0.999889 <33.1|33.1> = 0.999898 <34.1|34.1> = 0.999841 <35.1|35.1> = 0.999843 <36.1|36.1> = 0.999845 <37.1|37.1> = 0.999827 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 -495.07291977 1384.219297 0.02598 -0.72039 0.81020 0 start 2 0.000D+00 0.299D-02 -495.12243697 1384.811458 0.02043 -0.67659 0.79835 1 diag,B 3 0.828D-02 0.473D-03 -495.12564141 1384.426669 0.01573 -0.67903 0.80743 2 diag,B 4 0.210D-02 0.105D-03 -495.12599375 1384.383678 0.00676 -0.69134 0.82392 3 diag,B 5 0.559D-03 0.322D-04 -495.12603121 1384.309236 0.00491 -0.69560 0.83154 4 diag,B 6 0.152D-03 0.120D-04 -495.12603564 1384.311545 0.00287 -0.69885 0.83470 5 diag,B 7 0.555D-04 0.467D-05 -495.12603639 1384.311749 0.00277 -0.69952 0.83618 6 diag,B 8 0.231D-04 0.212D-05 -495.12603665 1384.311695 0.00253 -0.69994 0.83683 7 orth 9 0.108D-04 0.102D-05 -495.12603677 1384.311976 0.00250 -0.70002 0.83701 8 diag,B 10 0.352D-05 0.800D-06 -495.12603698 1384.311888 0.00247 -0.70002 0.83703 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.126036978978 Nuclear energy 516.47033260 One-electron energy -1703.75231361 Two-electron energy 692.15594404 Virial quotient -1.00100074 !RHF STATE 1.1 Dipole moment 0.00246644 -0.70001929 0.83703226 Dipole moment /Debye 0.00626866 -1.77915503 2.12738446 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663566 -20.659344 -20.623619 -20.619140 -11.307771 -11.298453 -11.235276 -11.227570 -11.222919 -1.556805 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486812 -1.235747 -1.182540 -1.067369 -1.021105 -0.934043 -0.862479 -0.812413 -0.733792 -0.699074 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.696160 -0.684096 -0.658026 -0.629214 -0.610800 -0.605877 -0.565868 -0.558050 -0.536339 -0.532958 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.524214 -0.505884 -0.497850 -0.474477 -0.462857 -0.443584 -0.568199 0.044021 0.050630 HOMO 37.1 -0.568199 = -15.4615eV LUMO 38.1 0.044021 = 1.1979eV LUMO-HOMO 0.612220 = 16.6594eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.14 500 610 700 900 950 970 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 * 118.63 45.58 64.25 2.97 5.11 0.14 0.41 REAL TIME * 421.32 SEC DISK USED * 34.51 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: 272.62 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 13.17 sec Construction of ABS: Pseudo-inverse stability 1.21E-10 Smallest eigenvalue of S 1.72E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.16E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.72E-05 (threshold= 1.72E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.88E-10 Smallest eigenvalue of S 1.67E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.67E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.67E-06 (threshold= 1.67E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.35 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.95 sec TOTAL ALPHA BETA Singles Contributions MO -0.004378854 -0.002178654 -0.002200200 Singles Contributions CABS -0.022080907 -0.011085246 -0.010995662 Pure DF-RHF relaxation -0.021783012 CPU time for singles 4.90 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 255.77 sec CPU time for F12 matrices 187.12 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 1.47367337 -1.99117250 -497.13899249 -2.0130E+00 4.71E-01 9.39 1 1 1 0 0 2 1.47371039 -1.99072884 -497.13854884 4.4366E-04 1.42E-04 48.15 0 0 0 1 1 3 1.47403532 -1.99112861 -497.13894860 -3.9976E-04 1.23E-06 97.24 0 0 0 2 2 4 1.47404229 -1.99113124 -497.13895123 -2.6310E-06 7.30E-09 154.97 0 0 0 3 3 5 1.47404313 -1.99113125 -497.13895124 -1.5519E-08 7.96E-11 220.88 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47716710 -2.00127767 -497.14909766 -1.0146E-02 4.59E-04 268.64 1 1 1 1 1 7 1.47716491 -2.00127899 -497.14909898 -1.3261E-06 1.82E-08 326.06 1 1 1 2 2 8 1.47716530 -2.00127879 -497.14909878 2.0579E-07 5.01E-11 392.47 1 1 1 3 3 CPU time for iterative RMP2-F12 392.47 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347661566 -0.303197770 -0.023505482 -0.020958314 RMP2-F12/3*C(FIX) -0.337514033 -0.296005625 -0.021979299 -0.019529109 RMP2-F12/3*C(DX) -0.342134693 -0.300496130 -0.022060128 -0.019578435 RMP2-F12/3*C(FIX,DX) -0.377714045 -0.334573679 -0.022948909 -0.020191457 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.649238366 -1.233718252 -0.211038860 -0.204481254 RMP2-F12/3C(FIX) -1.996899932 -1.536916021 -0.234544342 -0.225439568 RMP2-F12/3*C(FIX) -1.986752399 -1.529723876 -0.233018159 -0.224010364 RMP2-F12/3*C(DX) -1.991373059 -1.534214382 -0.233098988 -0.224059690 RMP2-F12/3*C(FIX,DX) -2.026952411 -1.568291931 -0.233987768 -0.224672712 Reference energy -495.126036978984 CABS relaxation correction to RHF -0.021783012134 New reference energy -495.147819991118 RMP2-F12 singles (MO) energy -0.004378853595 RMP2-F12 pair energy -1.996899931873 RMP2-F12 correlation energy -2.001278785468 RMP2-F12/3C(FIX) energy -497.149098776586 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46897425 -1.64803784 -496.77407482 -1.64803784 -0.00528153 0.18D-04 0.19D-02 1 1 1208.45 2 1.47347274 -1.65369979 -496.77973677 -0.00566195 -0.00000622 0.54D-06 0.24D-05 2 2 1261.81 3 1.47356856 -1.65376541 -496.77980239 -0.00006562 -0.00000004 0.24D-07 0.98D-08 3 3 1317.92 4 1.47356941 -1.65376509 -496.77980207 0.00000032 0.00000000 0.71D-09 0.11D-09 4 4 1376.11 Norm of t1 vector: 0.03725742 S-energy: -0.00361804 T1 diagnostic: 0.00043824 Norm of t2 vector: 0.68715449 P-energy: -1.65014705 Alpha-Beta: -1.23531439 Alpha-Alpha: -0.21086434 Beta-Beta: -0.20396832 Spin contamination 0.00000000 Reference energy -495.147819991121 RHF-RMP2 correlation energy -1.653765086092 !RHF-RMP2 energy -496.801585077212 (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 1.46950966 -1.62610630 -496.75214328 -1.62610630 -0.04773427 0.10D-01 0.80D-02 1 1 2700.97 2 1.50879088 -1.66749482 -496.79353180 -0.04138851 -0.00481091 0.77D-03 0.13D-02 2 2 4018.07 3 1.53062384 -1.67773070 -496.80376768 -0.01023589 -0.00090707 0.67D-03 0.96D-04 3 3 5301.78 4 1.54370792 -1.68182046 -496.80785744 -0.00408975 -0.00029522 0.21D-03 0.33D-04 4 4 6490.80 5 1.55464742 -1.68334118 -496.80937816 -0.00152072 -0.00009860 0.88D-04 0.72D-05 5 5 7807.50 6 1.56308472 -1.68410027 -496.81013725 -0.00075909 -0.00001747 0.10D-04 0.29D-05 6 6 9332.23 7 1.56668431 -1.68442078 -496.81045776 -0.00032051 -0.00000287 0.18D-05 0.46D-06 6 1 13014.38 8 1.56707465 -1.68442670 -496.81046368 -0.00000592 -0.00000061 0.32D-06 0.12D-06 6 3 17086.88 9 1.56743596 -1.68447550 -496.81051248 -0.00004880 -0.00000012 0.83D-07 0.17D-07 6 2 19124.34 10 1.56747686 -1.68447623 -496.81051321 -0.00000073 -0.00000003 0.18D-07 0.37D-08 6 4 20208.31 11 1.56747804 -1.68447229 -496.81050927 0.00000395 -0.00000001 0.47D-08 0.98D-09 6 5 21330.67 12 1.56748348 -1.68446971 -496.81050669 0.00000257 0.00000000 0.85D-09 0.20D-09 6 6 22463.93 13 1.56747408 -1.68446799 -496.81050497 0.00000172 0.00000000 0.24D-09 0.51D-10 6 3 23781.85 14 1.56747577 -1.68446825 -496.81050523 -0.00000026 0.00000000 0.66D-10 0.13D-10 6 1 25451.72 Norm of t1 vector: 0.22868026 S-energy: -0.00431359 T1 diagnostic: 0.02130882 D1 diagnostic: 0.13259133 Norm of t2 vector: 0.71776118 P-energy: -1.68015465 Alpha-Beta: -1.30360603 Alpha-Alpha: -0.18978173 Beta-Beta: -0.18676689 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 17 1 1 0.11037421 21 1 1 -0.05589509 27 1 1 -0.06355003 Spin contamination 0.00000000 Memory could be reduced to 1909.39 Mwords without degradation in triples RESULTS ======= Reference energy -495.126036978987 CABS relaxation correction to RHF -0.021783012134 New reference energy -495.147819991121 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004313592424 RCCSD-F12a pair energy -2.016423079420 RCCSD-F12a correlation energy -2.020736671844 Triples (T) contribution -0.067889323996 Total correlation energy -2.088625995840 RHF-RCCSD-F12a energy -497.168556662965 RHF-RCCSD[T]-F12a energy -497.240546620244 RHF-RCCSD-T-F12a energy -497.235445431945 !RHF-RCCSD(T)-F12a energy -497.236445986961 Program statistics: Available memory in ccsd: 3989993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.15 500 610 700 900 950 970 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 * 57814.81 57696.18 45.58 64.25 2.97 5.11 0.14 0.41 REAL TIME * 69400.92 SEC DISK USED * 145.06 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.23644599 -495.12603698 -494.99120317 -488.72627150 ********************************************************************************************************************************** Variable memory released