Primary working directories : /scratch/8072723 Secondary working directories : /scratch/8072723 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node228.cluster 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 H 1.6586908066 2.5795158943 0.3726833282 C 1.7709509711 1.7405658174 -0.3134131946 H 1.1211218463 1.9077871924 -1.1734723376 H 2.7994482809 1.7150994802 -0.6677201583 C 1.4241598647 0.4448789636 0.3964404141 H 2.1129061289 0.2831347597 1.2303719532 C -0.0060121458 0.4059182771 0.9406638336 H -0.1455494154 1.2433831306 1.6258355651 H -0.1259624223 -0.5037604636 1.5263676747 C -1.0675136986 0.4330519838 -0.1582350896 H -0.6069320918 0.2393174103 -1.1272025415 C -1.9095478081 1.6863910683 -0.1944142063 H -1.2606109281 2.5437546553 -0.3697247709 H -2.4209660181 1.8355536297 0.7566355774 H -2.6498515585 1.6437716687 -0.99139297 O 1.6418616404 -0.5707589672 -0.5713712674 O 1.5038274619 -1.8391468612 0.0539453629 H 0.5684932567 -2.0380418735 -0.1126747885 O -2.0185588721 -0.6683838973 0.0248449108 O -1.4666872988 -1.8341588685 -0.1121322952 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 0.19 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/node228.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:58:00 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.134471361 4.874578592 0.704269424 2 C 6.00 3.346612328 3.289192709 -0.592265104 3 H 1.00 2.118613249 3.605195311 -2.217541341 4 H 1.00 5.290190570 3.241068306 -1.261808232 5 C 6.00 2.691272112 0.840699403 0.749163810 6 H 1.00 3.992813925 0.535047154 2.325066031 7 C 6.00 -0.011361309 0.767074375 1.777597027 8 H 1.00 -0.275048534 2.349653593 3.072383953 9 H 1.00 -0.238034481 -0.951969312 2.884416881 10 C 6.00 -2.017308532 0.818349650 -0.299020984 11 H 1.00 -1.146935434 0.452244364 -2.130104098 12 C 6.00 -3.608522392 3.186817270 -0.367389606 13 H 1.00 -2.382209412 4.806999644 -0.698678561 14 H 1.00 -4.574962748 3.468693660 1.429834023 15 H 1.00 -5.007493734 3.106278276 -1.873461202 16 O 8.00 3.102668846 -1.078578135 -1.079735215 17 O 8.00 2.841822052 -3.475483883 0.101941962 18 H 1.00 1.074296563 -3.851340985 -0.212924492 19 O 8.00 -3.814523448 -1.263062517 0.046950077 20 O 8.00 -2.771637315 -3.466057943 -0.211899328 Bond lengths in Bohr (Angstrom) 1-2 2.058993436 2-3 2.061398124 2-4 2.056234506 2-5 2.867755533 5-6 2.066616123 ( 1.089572400) ( 1.090844906) ( 1.088112437) ( 1.517550869) ( 1.093606152) 5- 7 2.892632526 5-16 2.682861380 7- 8 2.061688899 7- 9 2.057071247 7-10 2.887697314 ( 1.530715207) ( 1.419709097) ( 1.090998777) ( 1.088555221) ( 1.528103605) 10-11 2.060205762 10-12 2.854167949 10-19 2.771633821 12-13 2.058782850 12-14 2.059969425 ( 1.090213935) ( 1.510360629) ( 1.466685450) ( 1.089460962) ( 1.090088871) 12-15 2.057148268 16-17 2.685062227 17-18 1.834272553 19-20 2.451082077 ( 1.088595979) ( 1.420873735) ( 0.970655230) ( 1.297056773) Bond angles 1-2-3 108.48522851 1-2-4 108.68987583 1-2-5 109.83538794 2-5-6 109.81899400 2- 5- 7 113.67497520 2- 5-16 104.88512374 3- 2- 4 108.05531535 3- 2- 5 111.31846357 4- 2- 5 110.38512749 5- 7- 8 108.85923640 5- 7- 9 108.39235694 5- 7-10 113.13498969 5-16-17 108.88705357 6- 5- 7 108.27316836 6- 5-16 108.50878764 7- 5-16 111.55717327 7-10-11 110.03076969 7-10-12 114.78619790 7-10-19 110.32439371 8- 7- 9 106.82625651 8- 7-10 110.43545522 9- 7-10 108.97911329 10-12-13 108.95461178 10-12-14 110.74479990 10-12-15 111.35726542 10-19-20 112.69856562 11-10-12 111.20475012 11-10-19 104.56249876 12-10-19 105.34682235 13-12-14 108.18927542 13-12-15 108.54657154 14-12-15 108.96824584 16-17-18 101.59454671 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 510.85826185 Eigenvalues of metric 1 0.200E+00 0.210E+00 0.227E+00 0.265E+00 0.286E+00 0.347E+00 0.352E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 66.2%) Node minimum: 0.786 MB, node maximum: 1.573 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 1404360. AND WROTE 163766. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.09 SEC SORT2 READ 1125591. AND WROTE 1274406. INTEGRALS IN 21 RECORDS. CPU TIME: 0.00 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 * 1.57 SEC DISK USED * 33.68 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 -488.61432208 1379.216314 -0.76772 2.38532 0.54626 0 start 2 0.000D+00 0.793D-02 -488.69964416 1377.938585 -0.29716 1.46439 0.28984 1 diag,B 3 0.123D-01 0.266D-02 -488.71305877 1377.096671 -0.29412 1.25174 0.25867 2 diag,B 4 0.409D-02 0.129D-02 -488.72081024 1376.720974 -0.26909 1.07644 0.23527 3 diag,B 5 0.332D-02 0.846D-03 -488.72496889 1376.671051 -0.27612 1.02419 0.23381 4 diag,B 6 0.233D-02 0.605D-03 -488.72853550 1376.599896 -0.28976 0.98717 0.22968 5 diag,B 7 0.403D-02 0.144D-03 -488.72857871 1376.629603 -0.27805 0.98163 0.22656 6 fixocc 8 0.300D-03 0.812D-04 -488.72860250 1376.616575 -0.28161 0.98168 0.22708 7 diag,B 9 0.427D-03 0.260D-04 -488.72860514 1376.622090 -0.28043 0.98144 0.22731 8 diag,B 10 0.106D-03 0.119D-04 -488.72860647 1376.621343 -0.28055 0.98130 0.22737 9 orth 11 0.422D-04 0.104D-04 -488.72860837 1376.621869 -0.28035 0.98109 0.22739 9 diag,B 12 0.526D-04 0.945D-05 -488.72861455 1376.621985 -0.28067 0.98083 0.22775 9 diag,B 13 0.223D-03 0.596D-05 -488.72861744 1376.623198 -0.28077 0.98082 0.22814 9 diag,B 14 0.228D-03 0.231D-05 -488.72861761 1376.623195 -0.28085 0.98089 0.22824 9 diag,B 15 0.590D-04 0.704D-06 -488.72861761 1376.623300 -0.28085 0.98087 0.22825 9 diag,B 16 0.927D-05 0.246D-06 -488.72861761 1376.623287 -0.28085 0.98087 0.22824 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728617612560 Nuclear energy 510.85826185 One-electron energy -1687.89852292 Two-electron energy 688.31164345 Virial quotient -1.00907354 !RHF STATE 1.1 Dipole moment -0.28085084 0.98086562 0.22824061 Dipole moment /Debye -0.71380487 2.49294845 0.58009177 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.357977 -20.350278 -20.305957 -20.297638 -11.122084 -11.112416 -11.065438 -11.063448 -11.054925 -1.472548 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.402424 -1.153790 -1.107374 -1.011735 -0.958313 -0.921993 -0.807321 -0.748794 -0.651463 -0.639313 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.618040 -0.595357 -0.571518 -0.563937 -0.547757 -0.528357 -0.526301 -0.499587 -0.489792 -0.485565 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.454883 -0.433846 -0.424138 -0.367537 -0.357013 -0.334869 -0.467780 0.470059 0.475843 HOMO 37.1 -0.467780 = -12.7290eV LUMO 38.1 0.470059 = 12.7909eV LUMO-HOMO 0.937839 = 25.5199eV ********************************************************************************************************************************** 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 * 2.11 SEC DISK USED * 98.08 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.134471361 4.874578592 0.704269424 2 C 6.00 3.346612328 3.289192709 -0.592265104 3 H 1.00 2.118613249 3.605195311 -2.217541341 4 H 1.00 5.290190570 3.241068306 -1.261808232 5 C 6.00 2.691272112 0.840699403 0.749163810 6 H 1.00 3.992813925 0.535047154 2.325066031 7 C 6.00 -0.011361309 0.767074375 1.777597027 8 H 1.00 -0.275048534 2.349653593 3.072383953 9 H 1.00 -0.238034481 -0.951969312 2.884416881 10 C 6.00 -2.017308532 0.818349650 -0.299020984 11 H 1.00 -1.146935434 0.452244364 -2.130104098 12 C 6.00 -3.608522392 3.186817270 -0.367389606 13 H 1.00 -2.382209412 4.806999644 -0.698678561 14 H 1.00 -4.574962748 3.468693660 1.429834023 15 H 1.00 -5.007493734 3.106278276 -1.873461202 16 O 8.00 3.102668846 -1.078578135 -1.079735215 17 O 8.00 2.841822052 -3.475483883 0.101941962 18 H 1.00 1.074296563 -3.851340985 -0.212924492 19 O 8.00 -3.814523448 -1.263062517 0.046950077 20 O 8.00 -2.771637315 -3.466057943 -0.211899328 Bond lengths in Bohr (Angstrom) 1-2 2.058993436 2-3 2.061398124 2-4 2.056234506 2-5 2.867755533 5-6 2.066616123 ( 1.089572400) ( 1.090844906) ( 1.088112437) ( 1.517550869) ( 1.093606152) 5- 7 2.892632526 5-16 2.682861380 7- 8 2.061688899 7- 9 2.057071247 7-10 2.887697314 ( 1.530715207) ( 1.419709097) ( 1.090998777) ( 1.088555221) ( 1.528103605) 10-11 2.060205762 10-12 2.854167949 10-19 2.771633821 12-13 2.058782850 12-14 2.059969425 ( 1.090213935) ( 1.510360629) ( 1.466685450) ( 1.089460962) ( 1.090088871) 12-15 2.057148268 16-17 2.685062227 17-18 1.834272553 19-20 2.451082077 ( 1.088595979) ( 1.420873735) ( 0.970655230) ( 1.297056773) Bond angles 1-2-3 108.48522851 1-2-4 108.68987583 1-2-5 109.83538794 2-5-6 109.81899400 2- 5- 7 113.67497520 2- 5-16 104.88512374 3- 2- 4 108.05531535 3- 2- 5 111.31846357 4- 2- 5 110.38512749 5- 7- 8 108.85923640 5- 7- 9 108.39235694 5- 7-10 113.13498969 5-16-17 108.88705357 6- 5- 7 108.27316836 6- 5-16 108.50878764 7- 5-16 111.55717327 7-10-11 110.03076969 7-10-12 114.78619790 7-10-19 110.32439371 8- 7- 9 106.82625651 8- 7-10 110.43545522 9- 7-10 108.97911329 10-12-13 108.95461178 10-12-14 110.74479990 10-12-15 111.35726542 10-19-20 112.69856562 11-10-12 111.20475012 11-10-19 104.56249876 12-10-19 105.34682235 13-12-14 108.18927542 13-12-15 108.54657154 14-12-15 108.96824584 16-17-18 101.59454671 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 510.85826185 Eigenvalues of metric 1 0.231E-02 0.275E-02 0.382E-02 0.635E-02 0.870E-02 0.105E-01 0.119E-01 0.135E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 474.743 MB (compressed) written to integral file ( 44.0%) Node minimum: 50.070 MB, node maximum: 84.673 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 134917368. AND WROTE 16941906. INTEGRALS IN 49 RECORDS. CPU TIME: 2.18 SEC, REAL TIME: 3.47 SEC SORT2 READ 118784922. AND WROTE 135655156. INTEGRALS IN 2023 RECORDS. CPU TIME: 0.29 SEC, REAL TIME: 0.63 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 * 5.25 4.52 0.14 0.43 REAL TIME * 8.56 SEC DISK USED * 1.98 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> = 0.999840 < 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> = 0.999531 <11.1|11.1> = 0.999672 <12.1|12.1> = 0.999672 <13.1|13.1> = 0.999522 <14.1|14.1> = 0.999719 <15.1|15.1> = 0.999762 <16.1|16.1> = 0.999837 <17.1|17.1> = 0.999520 <18.1|18.1> = 0.999370 <19.1|19.1> = 0.998505 <20.1|20.1> = 0.998281 <21.1|21.1> = 0.998787 <22.1|22.1> = 0.998098 <23.1|23.1> = 0.998011 <24.1|24.1> = 0.998216 <25.1|25.1> = 0.998477 <26.1|26.1> = 0.998417 <27.1|27.1> = 0.998613 <28.1|28.1> = 0.997909 <29.1|29.1> = 0.997912 <30.1|30.1> = 0.998697 <31.1|31.1> = 0.998456 <32.1|32.1> = 0.997776 <33.1|33.1> = 0.997337 <34.1|34.1> = 0.996119 <35.1|35.1> = 0.995798 <36.1|36.1> = 0.996370 <37.1|37.1> = 0.994865 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 -494.37831250 1383.707906 -0.22838 1.02152 0.25264 0 start 2 0.000D+00 0.126D-01 -494.93481847 1372.317328 -0.20667 0.92727 0.20243 1 diag,B 3 0.204D-01 0.276D-02 -494.98269436 1373.182354 -0.28047 1.17143 0.27212 2 diag,B 4 0.617D-02 0.973D-03 -494.99182489 1372.592391 -0.29725 1.22454 0.27705 3 diag,B 5 0.234D-02 0.384D-03 -494.99400789 1372.613328 -0.30446 1.29126 0.28875 4 diag,B 6 0.106D-02 0.147D-03 -494.99442803 1372.620537 -0.30839 1.32627 0.29326 5 diag,B 7 0.522D-03 0.517D-04 -494.99447575 1372.624253 -0.30564 1.33269 0.29407 6 diag,B 8 0.121D-03 0.247D-04 -494.99449955 1372.623770 -0.30521 1.33854 0.29480 7 orth 9 0.729D-04 0.158D-04 -494.99451008 1372.627315 -0.30434 1.34082 0.29515 8 diag,B 10 0.434D-04 0.887D-05 -494.99451492 1372.623842 -0.30402 1.34229 0.29543 9 diag,B 11 0.369D-04 0.363D-05 -494.99451558 1372.623071 -0.30401 1.34275 0.29543 9 diag,B 12 0.154D-04 0.129D-05 -494.99451564 1372.623010 -0.30408 1.34284 0.29547 9 diag,B 13 0.427D-05 0.629D-06 -494.99451567 1372.622832 -0.30412 1.34295 0.29545 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.994515673313 Nuclear energy 510.85826185 One-electron energy -1692.16419355 Two-electron energy 686.31141603 Virial quotient -1.00022120 !RHF STATE 1.1 Dipole moment -0.30411642 1.34294549 0.29545432 Dipole moment /Debye -0.77293621 3.41320339 0.75092078 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.670378 -20.657522 -20.615429 -20.610905 -11.308390 -11.295462 -11.245191 -11.243324 -11.237040 -1.564189 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.482905 -1.228832 -1.187590 -1.071150 -1.011937 -0.962323 -0.859152 -0.803179 -0.728074 -0.721233 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.690839 -0.677339 -0.650910 -0.631836 -0.616158 -0.601289 -0.573284 -0.561155 -0.549269 -0.535384 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.509687 -0.507029 -0.492148 -0.482146 -0.465202 -0.439496 -0.566520 0.170060 0.193089 HOMO 37.1 -0.566520 = -15.4158eV LUMO 38.1 0.170060 = 4.6276eV LUMO-HOMO 0.736580 = 20.0434eV ********************************************************************************************************************************** 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 * 8.44 3.19 4.52 0.14 0.43 REAL TIME * 13.43 SEC DISK USED * 2.03 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.134471361 4.874578592 0.704269424 2 C 6.00 3.346612328 3.289192709 -0.592265104 3 H 1.00 2.118613249 3.605195311 -2.217541341 4 H 1.00 5.290190570 3.241068306 -1.261808232 5 C 6.00 2.691272112 0.840699403 0.749163810 6 H 1.00 3.992813925 0.535047154 2.325066031 7 C 6.00 -0.011361309 0.767074375 1.777597027 8 H 1.00 -0.275048534 2.349653593 3.072383953 9 H 1.00 -0.238034481 -0.951969312 2.884416881 10 C 6.00 -2.017308532 0.818349650 -0.299020984 11 H 1.00 -1.146935434 0.452244364 -2.130104098 12 C 6.00 -3.608522392 3.186817270 -0.367389606 13 H 1.00 -2.382209412 4.806999644 -0.698678561 14 H 1.00 -4.574962748 3.468693660 1.429834023 15 H 1.00 -5.007493734 3.106278276 -1.873461202 16 O 8.00 3.102668846 -1.078578135 -1.079735215 17 O 8.00 2.841822052 -3.475483883 0.101941962 18 H 1.00 1.074296563 -3.851340985 -0.212924492 19 O 8.00 -3.814523448 -1.263062517 0.046950077 20 O 8.00 -2.771637315 -3.466057943 -0.211899328 Bond lengths in Bohr (Angstrom) 1-2 2.058993436 2-3 2.061398124 2-4 2.056234506 2-5 2.867755533 5-6 2.066616123 ( 1.089572400) ( 1.090844906) ( 1.088112437) ( 1.517550869) ( 1.093606152) 5- 7 2.892632526 5-16 2.682861380 7- 8 2.061688899 7- 9 2.057071247 7-10 2.887697314 ( 1.530715207) ( 1.419709097) ( 1.090998777) ( 1.088555221) ( 1.528103605) 10-11 2.060205762 10-12 2.854167949 10-19 2.771633821 12-13 2.058782850 12-14 2.059969425 ( 1.090213935) ( 1.510360629) ( 1.466685450) ( 1.089460962) ( 1.090088871) 12-15 2.057148268 16-17 2.685062227 17-18 1.834272553 19-20 2.451082077 ( 1.088595979) ( 1.420873735) ( 0.970655230) ( 1.297056773) Bond angles 1-2-3 108.48522851 1-2-4 108.68987583 1-2-5 109.83538794 2-5-6 109.81899400 2- 5- 7 113.67497520 2- 5-16 104.88512374 3- 2- 4 108.05531535 3- 2- 5 111.31846357 4- 2- 5 110.38512749 5- 7- 8 108.85923640 5- 7- 9 108.39235694 5- 7-10 113.13498969 5-16-17 108.88705357 6- 5- 7 108.27316836 6- 5-16 108.50878764 7- 5-16 111.55717327 7-10-11 110.03076969 7-10-12 114.78619790 7-10-19 110.32439371 8- 7- 9 106.82625651 8- 7-10 110.43545522 9- 7-10 108.97911329 10-12-13 108.95461178 10-12-14 110.74479990 10-12-15 111.35726542 10-19-20 112.69856562 11-10-12 111.20475012 11-10-19 104.56249876 12-10-19 105.34682235 13-12-14 108.18927542 13-12-15 108.54657154 14-12-15 108.96824584 16-17-18 101.59454671 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 510.85826185 Eigenvalues of metric 1 0.425E-04 0.634E-04 0.134E-03 0.189E-03 0.265E-03 0.284E-03 0.315E-03 0.437E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9040.560 MB (compressed) written to integral file ( 44.6%) Node minimum: 851.182 MB, node maximum: 1513.619 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 2534251995. AND WROTE 293298338. INTEGRALS IN 845 RECORDS. CPU TIME: 36.92 SEC, REAL TIME: 56.79 SEC SORT2 READ 2053391222. AND WROTE 2330089245. INTEGRALS IN 38577 RECORDS. CPU TIME: 4.96 SEC, REAL TIME: 9.80 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 * 64.06 55.61 3.19 4.52 0.14 0.43 REAL TIME * 95.02 SEC DISK USED * 34.37 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> = 0.999951 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999954 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999933 <19.1|19.1> = 0.999903 <20.1|20.1> = 0.999904 <21.1|21.1> = 0.999887 <22.1|22.1> = 0.999893 <23.1|23.1> = 0.999901 <24.1|24.1> = 0.999890 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999899 <27.1|27.1> = 0.999913 <28.1|28.1> = 0.999897 <29.1|29.1> = 0.999911 <30.1|30.1> = 0.999912 <31.1|31.1> = 0.999890 <32.1|32.1> = 0.999872 <33.1|33.1> = 0.999866 <34.1|34.1> = 0.999847 <35.1|35.1> = 0.999832 <36.1|36.1> = 0.999846 <37.1|37.1> = 0.999816 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 -495.07617188 1372.623178 -0.30280 1.34546 0.29670 0 start 2 0.000D+00 0.299D-02 -495.12634377 1373.232164 -0.30665 1.33037 0.28794 1 diag,B 3 0.826D-02 0.476D-03 -495.12961761 1372.865757 -0.30662 1.33888 0.28734 2 diag,B 4 0.203D-02 0.106D-03 -495.12997962 1372.812162 -0.30666 1.35950 0.29375 3 diag,B 5 0.524D-03 0.322D-04 -495.13001866 1372.740630 -0.30613 1.37087 0.29394 4 diag,B 6 0.161D-03 0.110D-04 -495.13002272 1372.741759 -0.30609 1.37564 0.29515 5 diag,B 7 0.605D-04 0.419D-05 -495.13002331 1372.741525 -0.30606 1.37766 0.29488 6 diag,B 8 0.213D-04 0.192D-05 -495.13002347 1372.741462 -0.30603 1.37842 0.29492 7 orth 9 0.834D-05 0.808D-06 -495.13002353 1372.741819 -0.30604 1.37863 0.29489 8 diag,B 10 0.312D-05 0.533D-06 -495.13002360 1372.741807 -0.30600 1.37856 0.29488 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.130023602042 Nuclear energy 510.85826185 One-electron energy -1692.35918900 Two-electron energy 686.37090355 Virial quotient -1.00098275 !RHF STATE 1.1 Dipole moment -0.30600238 1.37855710 0.29487947 Dipole moment /Debye -0.77772954 3.50371315 0.74945977 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.670847 -20.661356 -20.618102 -20.612829 -11.307630 -11.295160 -11.239481 -11.238710 -11.230831 -1.562256 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.483931 -1.229947 -1.187176 -1.070749 -1.011875 -0.961919 -0.859824 -0.804526 -0.731447 -0.723760 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.693353 -0.679870 -0.653539 -0.634342 -0.618522 -0.603593 -0.574868 -0.563050 -0.551331 -0.537291 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511528 -0.509573 -0.494302 -0.484941 -0.468926 -0.442693 -0.569225 0.041006 0.053179 HOMO 37.1 -0.569225 = -15.4894eV LUMO 38.1 0.041006 = 1.1158eV LUMO-HOMO 0.610232 = 16.6052eV ********************************************************************************************************************************** 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 * 109.83 45.77 55.61 3.19 4.52 0.14 0.43 REAL TIME * 161.00 SEC DISK USED * 34.53 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 ) 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: 275.93 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 20.64 sec Construction of ABS: Pseudo-inverse stability 1.17E-10 Smallest eigenvalue of S 2.21E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.50E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.21E-05 (threshold= 2.21E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.06E-10 Smallest eigenvalue of S 1.69E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.69E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.69E-06 (threshold= 1.69E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 2.44 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 6.10 sec TOTAL ALPHA BETA Singles Contributions MO -0.004499356 -0.002236198 -0.002263158 Singles Contributions CABS -0.022224146 -0.011113782 -0.011110364 Pure DF-RHF relaxation -0.021929718 CPU time for singles 12.46 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 299.49 sec CPU time for F12 matrices 181.92 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 1.47554855 -1.99585440 -497.14780772 -2.0178E+00 4.73E-01 7.96 1 1 1 0 0 2 1.47545824 -1.99521275 -497.14716607 6.4165E-04 1.47E-04 51.29 0 0 0 1 1 3 1.47579430 -1.99562249 -497.14757581 -4.0974E-04 1.26E-06 104.18 0 0 0 2 2 4 1.47580156 -1.99562518 -497.14757850 -2.6936E-06 7.59E-09 160.82 0 0 0 3 3 5 1.47580244 -1.99562520 -497.14757852 -1.5925E-08 8.17E-11 221.65 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47891836 -2.00571595 -497.15766927 -1.0091E-02 4.52E-04 270.75 1 1 1 1 1 7 1.47891595 -2.00571707 -497.15767039 -1.1187E-06 1.74E-08 327.77 1 1 1 2 2 8 1.47891632 -2.00571689 -497.15767021 1.8241E-07 4.68E-11 391.48 1 1 1 3 3 CPU time for iterative RMP2-F12 391.48 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347895684 -0.303364864 -0.023536915 -0.020993905 RMP2-F12/3*C(FIX) -0.337803995 -0.296221057 -0.022015283 -0.019567655 RMP2-F12/3*C(DX) -0.342442529 -0.300728459 -0.022097000 -0.019617070 RMP2-F12/3*C(FIX,DX) -0.378060646 -0.334839704 -0.022987787 -0.020233155 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.653321845 -1.235915729 -0.211656345 -0.205749772 RMP2-F12/3C(FIX) -2.001217529 -1.539280593 -0.235193260 -0.226743677 RMP2-F12/3*C(FIX) -1.991125841 -1.532136786 -0.233671627 -0.225317427 RMP2-F12/3*C(DX) -1.995764375 -1.536644188 -0.233753345 -0.225366842 RMP2-F12/3*C(FIX,DX) -2.031382491 -1.570755433 -0.234644132 -0.225982927 Reference energy -495.130023602044 CABS relaxation correction to RHF -0.021929717940 New reference energy -495.151953319984 RMP2-F12 singles (MO) energy -0.004499356365 RMP2-F12 pair energy -2.001217529121 RMP2-F12 correlation energy -2.005716885485 RMP2-F12/3C(FIX) energy -497.157670205469 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47069784 -1.65222871 -496.78225231 -1.65222871 -0.00527975 0.19D-04 0.19D-02 1 1 1291.21 2 1.47520417 -1.65788867 -496.78791227 -0.00565996 -0.00000633 0.60D-06 0.24D-05 2 2 1349.10 3 1.47530135 -1.65795471 -496.78797831 -0.00006604 -0.00000005 0.27D-07 0.99D-08 3 3 1419.69 4 1.47530223 -1.65795435 -496.78797795 0.00000036 0.00000000 0.80D-09 0.11D-09 4 4 1485.17 Norm of t1 vector: 0.03814810 S-energy: -0.00371497 T1 diagnostic: 0.00045471 Norm of t2 vector: 0.68836542 P-energy: -1.65423938 Alpha-Beta: -1.23752886 Alpha-Alpha: -0.21147553 Beta-Beta: -0.20523498 Spin contamination 0.00000000 Reference energy -495.151953319981 RHF-RMP2 correlation energy -1.657954351232 !RHF-RMP2 energy -496.809907671213 (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 1.47046093 -1.62881057 -496.75883418 -1.62881057 -0.04795946 0.10D-01 0.80D-02 1 1 3065.55 2 1.51019362 -1.67034436 -496.80036796 -0.04153379 -0.00490071 0.84D-03 0.13D-02 2 2 4678.27 3 1.53285270 -1.68073512 -496.81075872 -0.01039076 -0.00094766 0.72D-03 0.97D-04 3 3 5981.76 4 1.54705756 -1.68498441 -496.81500802 -0.00424929 -0.00031362 0.23D-03 0.33D-04 4 4 7280.18 5 1.55933483 -1.68659614 -496.81661975 -0.00161173 -0.00009975 0.89D-04 0.74D-05 5 5 9222.56 6 1.56908198 -1.68746365 -496.81748725 -0.00086750 -0.00001545 0.85D-05 0.27D-05 6 6 10725.04 7 1.57239201 -1.68772833 -496.81775193 -0.00026468 -0.00000283 0.18D-05 0.44D-06 6 2 12788.18 8 1.57293976 -1.68778302 -496.81780662 -0.00005469 -0.00000058 0.35D-06 0.10D-06 6 1 14873.71 9 1.57311174 -1.68778950 -496.81781310 -0.00000648 -0.00000025 0.23D-06 0.22D-07 6 2 16844.11 10 1.57321360 -1.68780136 -496.81782497 -0.00001187 -0.00000011 0.11D-06 0.83D-08 6 3 18373.35 11 1.57318377 -1.68778976 -496.81781336 0.00001160 -0.00000007 0.74D-07 0.38D-08 6 4 20217.93 12 1.57324181 -1.68779378 -496.81781738 -0.00000402 -0.00000004 0.45D-07 0.26D-08 6 5 21973.53 13 1.57330183 -1.68779476 -496.81781836 -0.00000098 -0.00000002 0.17D-07 0.18D-08 6 6 23572.54 14 1.57333631 -1.68779703 -496.81782063 -0.00000227 -0.00000001 0.57D-08 0.91D-09 6 1 25379.38 15 1.57333306 -1.68779698 -496.81782059 0.00000004 0.00000000 0.19D-08 0.36D-09 6 5 26746.81 Norm of t1 vector: 0.23800270 S-energy: -0.00439241 T1 diagnostic: 0.02220606 D1 diagnostic: 0.13904628 Norm of t2 vector: 0.71880998 P-energy: -1.68340458 Alpha-Beta: -1.30514717 Alpha-Alpha: -0.19021945 Beta-Beta: -0.18803796 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 -0.07418317 15 1 1 0.09517272 17 1 1 -0.08012363 19 1 1 0.05013576 23 1 1 -0.08309894 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.130023602041 CABS relaxation correction to RHF -0.021929717940 New reference energy -495.151953319981 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004392405678 RCCSD-F12a pair energy -2.019950331321 RCCSD-F12a correlation energy -2.024342737000 Triples (T) contribution -0.068347969663 Total correlation energy -2.092690706663 RHF-RCCSD-F12a energy -497.176296056981 RHF-RCCSD[T]-F12a energy -497.248849920968 RHF-RCCSD-T-F12a energy -497.243679358249 !RHF-RCCSD(T)-F12a energy -497.244644026644 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 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 * 58188.61 58078.78 45.77 55.61 3.19 4.52 0.14 0.43 REAL TIME * 68782.33 SEC DISK USED * 145.08 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 -497.24464403 -495.13002360 -494.99451567 -488.72861761 ********************************************************************************************************************************** Variable memory released