Primary working directories : /scratch/9144720 Secondary working directories : /scratch/9144720 Wavefunction directory : /groups/kemi/otkjaer/research/sar/c5t/oh/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/sar/c5t/oh/irc-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 -2.1518512672 -0.256485479 1.1390358752 H -2.0763171497 -1.0873981239 1.840283587 H -2.090056179 0.6752634138 1.697530485 H -3.1192443949 -0.3111113587 0.6402819606 C -1.0182056203 -0.3496706044 0.133004039 C 0.3494431668 -0.3464316011 0.8308700708 H 0.573110451 -1.3824630639 1.0967860281 H 0.2706851062 0.2133495305 1.7642317572 C 1.5355509097 0.2386113784 0.0554154019 H 1.3963208604 1.3208084295 -0.016023124 C 2.8347271375 -0.0371914666 0.7869736777 H 3.0242668246 -1.1108437661 0.8233014248 H 3.6658214185 0.4403625758 0.2711504558 H 2.792102554 0.3426968503 1.807733338 C -1.2083686034 -1.5355574643 -0.7989219495 H -0.3739243674 -1.6450392292 -1.4867240055 H -1.2739963104 -2.4451280234 -0.2029069983 H -2.1349603336 -1.429694404 -1.3624419865 O -1.1122039541 0.815150566 -0.7763564919 O -1.0191548511 1.9561155214 -0.1610895778 O 1.6682684052 -0.2997581944 -1.252926546 H 1.0415191975 0.1435935135 -1.8260564216 } 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= 0.44 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: 12-Mar-18 TIME: 10:39:05 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2327000000 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 -4.066409571 -0.484687312 2.152465858 2 H 1.00 -3.923670775 -2.054884650 3.477631984 3 H 1.00 -3.949633778 1.276062919 3.207867716 4 H 1.00 -5.894517643 -0.587915264 1.209957552 5 C 6.00 -1.924129768 -0.660781679 0.251341208 6 C 6.00 0.660351884 -0.654660849 1.570116885 7 H 1.00 1.083021795 -2.612476578 2.072625218 8 H 1.00 0.511520719 0.403172183 3.333914853 9 C 6.00 2.901770680 0.450910157 0.104719933 10 H 1.00 2.638664018 2.495966204 -0.030279316 11 C 6.00 5.356857947 -0.070281686 1.487164723 12 H 1.00 5.715036047 -2.099190493 1.555814216 13 H 1.00 6.927398528 0.832164667 0.512400102 14 H 1.00 5.276309158 0.647603193 3.416120927 15 C 6.00 -2.283485726 -2.901783067 -1.509743685 16 H 1.00 -0.706614648 -3.108673619 -2.809501203 17 H 1.00 -2.407504119 -4.620622320 -0.383438657 18 H 1.00 -4.034490332 -2.701730875 -2.574642224 19 O 8.00 -2.101760876 1.540411326 -1.467101150 20 O 8.00 -1.925923554 3.696522617 -0.304415185 21 O 8.00 3.152570400 -0.566460893 -2.367688035 22 H 1.00 1.968186044 0.271352415 -3.450746537 Bond lengths in Bohr (Angstrom) 1-2 2.059601734 1-3 2.056149567 1-4 2.059358405 1-5 2.869607449 5-6 2.901508600 ( 1.089894297) ( 1.088067489) ( 1.089765533) ( 1.518530861) ( 1.535412223) 5-15 2.872741535 5-19 2.798186482 6- 7 2.064995619 6- 8 2.062072917 6- 9 2.897176849 ( 1.520189348) ( 1.480736513) ( 1.092748618) ( 1.091201991) ( 1.533119959) 9-10 2.066326244 9-11 2.865353037 9-21 2.685283134 11-12 2.061425538 11-13 2.056981576 ( 1.093452755) ( 1.516279523) ( 1.420990634) ( 1.090859413) ( 1.088507769) 11-14 2.059786116 15-16 2.053946373 15-17 2.058725809 15-18 2.059137418 19-20 2.455926163 ( 1.089991868) ( 1.086901609) ( 1.089430778) ( 1.089648592) ( 1.299620152) 21-22 1.810445570 ( 0.958046534) Bond angles 1- 5- 6 111.32917015 1- 5-15 111.13832915 1- 5-19 108.13139978 2- 1- 3 108.58186455 2-1-4 108.52848234 2-1-5 109.13157588 3-1-4 109.16312779 3-1-5 110.49998861 4-1-5 110.88084543 5-6-7 106.91322232 5-6-8 108.99962702 5-6-9 117.38939872 5-15-16 111.74486769 5-15-17 108.87195417 5-15-18 110.34173671 5-19-20 113.28665888 6- 5-15 113.06040004 6- 5-19 109.51262220 6- 9-10 108.19247456 6- 9-11 110.45292327 6- 9-21 113.16526700 7- 6- 8 107.03738223 7- 6- 9 109.05810332 8- 6- 9 107.02069567 9-11-12 110.11874381 9-11-13 110.22826071 9-11-14 110.78877459 9-21-22 108.32308236 10- 9-11 108.70178433 10- 9-21 109.06907997 11- 9-21 107.17447305 12-11-13 108.35606141 12-11-14 108.58035563 13-11-14 108.70731176 15- 5-19 103.25220583 16-15-17 107.95997921 16-15-18 109.59486371 17-15-18 108.22918839 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.09803389 Eigenvalues of metric 1 0.201E+00 0.208E+00 0.223E+00 0.227E+00 0.275E+00 0.308E+00 0.344E+00 0.350E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.913 MB (compressed) written to integral file ( 73.5%) Node minimum: 1.049 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1604078. AND WROTE 184420. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.10 SEC SORT2 READ 1329465. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.07 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.51 0.38 REAL TIME * 1.79 SEC DISK USED * 34.51 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 -453.37437680 1356.402510 -0.65597 -1.03018 0.73971 0 start 2 0.000D+00 0.879D-02 -453.48105351 1353.964800 -0.31833 -0.62005 0.70618 1 diag,B 3 0.138D-01 0.249D-02 -453.49437464 1352.922546 -0.29345 -0.46604 0.57866 2 diag,B 4 0.389D-02 0.120D-02 -453.50184541 1352.597899 -0.28643 -0.32565 0.55610 3 diag,B 5 0.309D-02 0.787D-03 -453.50556756 1352.539228 -0.29279 -0.27884 0.54643 4 diag,B 6 0.208D-02 0.550D-03 -453.50862612 1352.473108 -0.30202 -0.24955 0.53516 5 diag,B 7 0.354D-02 0.110D-03 -453.50865146 1352.513443 -0.29854 -0.24468 0.54469 6 fixocc 8 0.223D-03 0.605D-04 -453.50866508 1352.499992 -0.29892 -0.24450 0.54150 7 diag,B 9 0.308D-03 0.167D-04 -453.50866607 1352.505466 -0.29835 -0.24447 0.54274 8 diag,B 10 0.752D-04 0.451D-05 -453.50866613 1352.504233 -0.29830 -0.24464 0.54252 9 orth 11 0.232D-04 0.239D-05 -453.50866615 1352.504735 -0.29826 -0.24460 0.54264 9 diag,B 12 0.832D-05 0.108D-05 -453.50866618 1352.504703 -0.29827 -0.24458 0.54263 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.508666182952 Nuclear energy 514.09803389 One-electron energy -1643.85905171 Two-electron energy 676.25235164 Virial quotient -1.00866969 !RHF STATE 1.1 Dipole moment -0.29827185 -0.24458062 0.54263436 Dipole moment /Debye -0.75808176 -0.62162122 1.37914863 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.338342 -20.330401 -20.241817 -11.116546 -11.099206 -11.051134 -11.050508 -11.048306 -11.039650 -1.455649 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.287026 -1.108971 -1.011728 -0.976346 -0.913863 -0.903302 -0.770997 -0.718560 -0.649264 -0.618601 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605031 -0.599537 -0.553260 -0.535434 -0.531147 -0.513846 -0.502359 -0.499276 -0.496804 -0.484167 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.469089 -0.438006 -0.418361 -0.393265 -0.347502 -0.332836 -0.454064 0.468984 0.538049 HOMO 37.1 -0.454064 = -12.3557eV LUMO 38.1 0.468984 = 12.7617eV LUMO-HOMO 0.923048 = 25.1174eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.65 0.13 0.38 REAL TIME * 2.37 SEC DISK USED * 136.50 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 -4.066409571 -0.484687312 2.152465858 2 H 1.00 -3.923670775 -2.054884650 3.477631984 3 H 1.00 -3.949633778 1.276062919 3.207867716 4 H 1.00 -5.894517643 -0.587915264 1.209957552 5 C 6.00 -1.924129768 -0.660781679 0.251341208 6 C 6.00 0.660351884 -0.654660849 1.570116885 7 H 1.00 1.083021795 -2.612476578 2.072625218 8 H 1.00 0.511520719 0.403172183 3.333914853 9 C 6.00 2.901770680 0.450910157 0.104719933 10 H 1.00 2.638664018 2.495966204 -0.030279316 11 C 6.00 5.356857947 -0.070281686 1.487164723 12 H 1.00 5.715036047 -2.099190493 1.555814216 13 H 1.00 6.927398528 0.832164667 0.512400102 14 H 1.00 5.276309158 0.647603193 3.416120927 15 C 6.00 -2.283485726 -2.901783067 -1.509743685 16 H 1.00 -0.706614648 -3.108673619 -2.809501203 17 H 1.00 -2.407504119 -4.620622320 -0.383438657 18 H 1.00 -4.034490332 -2.701730875 -2.574642224 19 O 8.00 -2.101760876 1.540411326 -1.467101150 20 O 8.00 -1.925923554 3.696522617 -0.304415185 21 O 8.00 3.152570400 -0.566460893 -2.367688035 22 H 1.00 1.968186044 0.271352415 -3.450746537 Bond lengths in Bohr (Angstrom) 1-2 2.059601734 1-3 2.056149567 1-4 2.059358405 1-5 2.869607449 5-6 2.901508600 ( 1.089894297) ( 1.088067489) ( 1.089765533) ( 1.518530861) ( 1.535412223) 5-15 2.872741535 5-19 2.798186482 6- 7 2.064995619 6- 8 2.062072917 6- 9 2.897176849 ( 1.520189348) ( 1.480736513) ( 1.092748618) ( 1.091201991) ( 1.533119959) 9-10 2.066326244 9-11 2.865353037 9-21 2.685283134 11-12 2.061425538 11-13 2.056981576 ( 1.093452755) ( 1.516279523) ( 1.420990634) ( 1.090859413) ( 1.088507769) 11-14 2.059786116 15-16 2.053946373 15-17 2.058725809 15-18 2.059137418 19-20 2.455926163 ( 1.089991868) ( 1.086901609) ( 1.089430778) ( 1.089648592) ( 1.299620152) 21-22 1.810445570 ( 0.958046534) Bond angles 1- 5- 6 111.32917015 1- 5-15 111.13832915 1- 5-19 108.13139978 2- 1- 3 108.58186455 2-1-4 108.52848234 2-1-5 109.13157588 3-1-4 109.16312779 3-1-5 110.49998861 4-1-5 110.88084543 5-6-7 106.91322232 5-6-8 108.99962702 5-6-9 117.38939872 5-15-16 111.74486769 5-15-17 108.87195417 5-15-18 110.34173671 5-19-20 113.28665888 6- 5-15 113.06040004 6- 5-19 109.51262220 6- 9-10 108.19247456 6- 9-11 110.45292327 6- 9-21 113.16526700 7- 6- 8 107.03738223 7- 6- 9 109.05810332 8- 6- 9 107.02069567 9-11-12 110.11874381 9-11-13 110.22826071 9-11-14 110.78877459 9-21-22 108.32308236 10- 9-11 108.70178433 10- 9-21 109.06907997 11- 9-21 107.17447305 12-11-13 108.35606141 12-11-14 108.58035563 13-11-14 108.70731176 15- 5-19 103.25220583 16-15-17 107.95997921 16-15-18 109.59486371 17-15-18 108.22918839 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.09803389 Eigenvalues of metric 1 0.157E-02 0.270E-02 0.339E-02 0.438E-02 0.635E-02 0.697E-02 0.994E-02 0.117E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 591.921 MB (compressed) written to integral file ( 44.6%) Node minimum: 82.838 MB, node maximum: 87.556 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 165776488. AND WROTE 21264271. INTEGRALS IN 62 RECORDS. CPU TIME: 2.99 SEC, REAL TIME: 3.93 SEC SORT2 READ 147784429. AND WROTE 168113616. INTEGRALS IN 2219 RECORDS. CPU TIME: 0.35 SEC, REAL TIME: 0.62 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 6.47 5.82 0.13 0.38 REAL TIME * 9.64 SEC DISK USED * 2.45 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: 191 Previous basis size: 58 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> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999562 <11.1|11.1> = 0.999755 <12.1|12.1> = 0.999638 <13.1|13.1> = 0.999737 <14.1|14.1> = 0.999703 <15.1|15.1> = 0.999867 <16.1|16.1> = 0.999828 <17.1|17.1> = 0.999643 <18.1|18.1> = 0.999118 <19.1|19.1> = 0.999107 <20.1|20.1> = 0.998537 <21.1|21.1> = 0.998838 <22.1|22.1> = 0.998765 <23.1|23.1> = 0.998484 <24.1|24.1> = 0.999251 <25.1|25.1> = 0.999112 <26.1|26.1> = 0.998085 <27.1|27.1> = 0.998799 <28.1|28.1> = 0.999438 <29.1|29.1> = 0.998568 <30.1|30.1> = 0.997954 <31.1|31.1> = 0.998734 <32.1|32.1> = 0.998422 <33.1|33.1> = 0.997777 <34.1|34.1> = 0.997877 <35.1|35.1> = 0.996315 <36.1|36.1> = 0.996222 <37.1|37.1> = 0.995074 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 -458.70536179 1358.173030 -0.28037 -0.26857 0.60023 0 start 2 0.000D+00 0.114D-01 -459.21320035 1348.968241 -0.20713 -0.29949 0.47595 1 diag,B 3 0.197D-01 0.260D-02 -459.25982466 1349.509118 -0.31193 -0.32084 0.61194 2 diag,B 4 0.599D-02 0.931D-03 -459.26828346 1348.941688 -0.32094 -0.35470 0.60434 3 diag,B 5 0.220D-02 0.367D-03 -459.27032585 1348.962330 -0.33656 -0.37243 0.63028 4 diag,B 6 0.101D-02 0.138D-03 -459.27069967 1348.964839 -0.33852 -0.39377 0.63507 5 diag,B 7 0.490D-03 0.429D-04 -459.27073821 1348.974173 -0.33794 -0.39797 0.63813 6 diag,B 8 0.116D-03 0.199D-04 -459.27075354 1348.974769 -0.33726 -0.40286 0.63832 7 orth 9 0.612D-04 0.119D-04 -459.27075872 1348.978681 -0.33683 -0.40453 0.63903 8 diag,B 10 0.282D-04 0.672D-05 -459.27076151 1348.976997 -0.33672 -0.40569 0.63909 9 diag,B 11 0.247D-04 0.332D-05 -459.27076207 1348.975752 -0.33673 -0.40609 0.63914 9 diag,B 12 0.129D-04 0.112D-05 -459.27076212 1348.975847 -0.33677 -0.40609 0.63910 9 diag,B 13 0.366D-05 0.562D-06 -459.27076215 1348.975556 -0.33678 -0.40615 0.63906 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.270762152934 Nuclear energy 514.09803389 One-electron energy -1647.85657419 Two-electron energy 674.48777815 Virial quotient -1.00028647 !RHF STATE 1.1 Dipole moment -0.33677717 -0.40614619 0.63906227 Dipole moment /Debye -0.85594612 -1.03225302 1.62422789 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.652834 -20.645579 -20.550165 -11.306155 -11.282938 -11.232738 -11.232639 -11.229606 -11.219338 -1.548849 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.359015 -1.182097 -1.070017 -1.029097 -0.953644 -0.943026 -0.815268 -0.784208 -0.712446 -0.682437 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.679512 -0.661865 -0.621637 -0.591624 -0.574401 -0.569076 -0.560631 -0.544993 -0.541893 -0.532019 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518739 -0.499288 -0.485698 -0.469540 -0.454842 -0.424698 -0.555770 0.175700 0.195685 HOMO 37.1 -0.555770 = -15.1233eV LUMO 38.1 0.175700 = 4.7810eV LUMO-HOMO 0.731471 = 19.9043eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 10.14 3.67 5.82 0.13 0.38 REAL TIME * 13.67 SEC DISK USED * 2.50 GB SF USED * 0.15 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 -4.066409571 -0.484687312 2.152465858 2 H 1.00 -3.923670775 -2.054884650 3.477631984 3 H 1.00 -3.949633778 1.276062919 3.207867716 4 H 1.00 -5.894517643 -0.587915264 1.209957552 5 C 6.00 -1.924129768 -0.660781679 0.251341208 6 C 6.00 0.660351884 -0.654660849 1.570116885 7 H 1.00 1.083021795 -2.612476578 2.072625218 8 H 1.00 0.511520719 0.403172183 3.333914853 9 C 6.00 2.901770680 0.450910157 0.104719933 10 H 1.00 2.638664018 2.495966204 -0.030279316 11 C 6.00 5.356857947 -0.070281686 1.487164723 12 H 1.00 5.715036047 -2.099190493 1.555814216 13 H 1.00 6.927398528 0.832164667 0.512400102 14 H 1.00 5.276309158 0.647603193 3.416120927 15 C 6.00 -2.283485726 -2.901783067 -1.509743685 16 H 1.00 -0.706614648 -3.108673619 -2.809501203 17 H 1.00 -2.407504119 -4.620622320 -0.383438657 18 H 1.00 -4.034490332 -2.701730875 -2.574642224 19 O 8.00 -2.101760876 1.540411326 -1.467101150 20 O 8.00 -1.925923554 3.696522617 -0.304415185 21 O 8.00 3.152570400 -0.566460893 -2.367688035 22 H 1.00 1.968186044 0.271352415 -3.450746537 Bond lengths in Bohr (Angstrom) 1-2 2.059601734 1-3 2.056149567 1-4 2.059358405 1-5 2.869607449 5-6 2.901508600 ( 1.089894297) ( 1.088067489) ( 1.089765533) ( 1.518530861) ( 1.535412223) 5-15 2.872741535 5-19 2.798186482 6- 7 2.064995619 6- 8 2.062072917 6- 9 2.897176849 ( 1.520189348) ( 1.480736513) ( 1.092748618) ( 1.091201991) ( 1.533119959) 9-10 2.066326244 9-11 2.865353037 9-21 2.685283134 11-12 2.061425538 11-13 2.056981576 ( 1.093452755) ( 1.516279523) ( 1.420990634) ( 1.090859413) ( 1.088507769) 11-14 2.059786116 15-16 2.053946373 15-17 2.058725809 15-18 2.059137418 19-20 2.455926163 ( 1.089991868) ( 1.086901609) ( 1.089430778) ( 1.089648592) ( 1.299620152) 21-22 1.810445570 ( 0.958046534) Bond angles 1- 5- 6 111.32917015 1- 5-15 111.13832915 1- 5-19 108.13139978 2- 1- 3 108.58186455 2-1-4 108.52848234 2-1-5 109.13157588 3-1-4 109.16312779 3-1-5 110.49998861 4-1-5 110.88084543 5-6-7 106.91322232 5-6-8 108.99962702 5-6-9 117.38939872 5-15-16 111.74486769 5-15-17 108.87195417 5-15-18 110.34173671 5-19-20 113.28665888 6- 5-15 113.06040004 6- 5-19 109.51262220 6- 9-10 108.19247456 6- 9-11 110.45292327 6- 9-21 113.16526700 7- 6- 8 107.03738223 7- 6- 9 109.05810332 8- 6- 9 107.02069567 9-11-12 110.11874381 9-11-13 110.22826071 9-11-14 110.78877459 9-21-22 108.32308236 10- 9-11 108.70178433 10- 9-21 109.06907997 11- 9-21 107.17447305 12-11-13 108.35606141 12-11-14 108.58035563 13-11-14 108.70731176 15- 5-19 103.25220583 16-15-17 107.95997921 16-15-18 109.59486371 17-15-18 108.22918839 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.09803389 Eigenvalues of metric 1 0.281E-04 0.529E-04 0.957E-04 0.129E-03 0.161E-03 0.199E-03 0.208E-03 0.312E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10903.355 MB (compressed) written to integral file ( 44.8%) Node minimum: 1524.892 MB, node maximum: 1583.612 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043719657. AND WROTE 358621336. INTEGRALS IN 1034 RECORDS. CPU TIME: 56.72 SEC, REAL TIME: 75.88 SEC SORT2 READ 2489100998. AND WROTE 2818390581. INTEGRALS IN 42287 RECORDS. CPU TIME: 7.09 SEC, REAL TIME: 10.38 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 89.69 79.55 3.67 5.82 0.13 0.38 REAL TIME * 117.11 SEC DISK USED * 40.75 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999950 <11.1|11.1> = 0.999955 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999946 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999955 <16.1|16.1> = 0.999952 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999921 <19.1|19.1> = 0.999922 <20.1|20.1> = 0.999909 <21.1|21.1> = 0.999893 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999911 <24.1|24.1> = 0.999909 <25.1|25.1> = 0.999903 <26.1|26.1> = 0.999914 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999922 <29.1|29.1> = 0.999903 <30.1|30.1> = 0.999923 <31.1|31.1> = 0.999905 <32.1|32.1> = 0.999883 <33.1|33.1> = 0.999877 <34.1|34.1> = 0.999875 <35.1|35.1> = 0.999849 <36.1|36.1> = 0.999844 <37.1|37.1> = 0.999829 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 -459.34547617 1348.974982 -0.33716 -0.40926 0.63984 0 start 2 0.000D+00 0.276D-02 -459.39009161 1349.446609 -0.33497 -0.41291 0.61672 1 diag,B 3 0.917D-02 0.435D-03 -459.39297517 1349.109014 -0.34148 -0.40931 0.63203 2 diag,B 4 0.224D-02 0.972D-04 -459.39330939 1349.072469 -0.34687 -0.41441 0.65194 3 diag,B 5 0.576D-03 0.301D-04 -459.39334652 1349.007842 -0.34939 -0.41802 0.65916 4 diag,B 6 0.152D-03 0.109D-04 -459.39335055 1349.013604 -0.35020 -0.41897 0.66317 5 diag,B 7 0.585D-04 0.420D-05 -459.39335112 1349.013861 -0.35053 -0.41975 0.66370 6 diag,B 8 0.253D-04 0.160D-05 -459.39335123 1349.013785 -0.35059 -0.41992 0.66404 7 orth 9 0.104D-04 0.541D-06 -459.39335125 1349.014189 -0.35059 -0.41995 0.66406 8 diag,B 10 0.303D-05 0.304D-06 -459.39335128 1349.014164 -0.35057 -0.41993 0.66407 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.393351276106 Nuclear energy 514.09803389 One-electron energy -1647.99846731 Two-electron energy 674.50708215 Virial quotient -1.00093738 !RHF STATE 1.1 Dipole moment -0.35057379 -0.41992625 0.66406538 Dipole moment /Debye -0.89101135 -1.06727616 1.68777530 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.654931 -20.648977 -20.552724 -11.307527 -11.283454 -11.230037 -11.226354 -11.223683 -11.213662 -1.547605 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.362987 -1.182256 -1.070544 -1.029712 -0.953663 -0.943236 -0.816985 -0.786567 -0.716654 -0.684712 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.683111 -0.663947 -0.624444 -0.594092 -0.576823 -0.572066 -0.563430 -0.546975 -0.544701 -0.534200 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521630 -0.502458 -0.488257 -0.473066 -0.457947 -0.428798 -0.559863 0.044378 0.052270 HOMO 37.1 -0.559863 = -15.2346eV LUMO 38.1 0.044378 = 1.2076eV LUMO-HOMO 0.604241 = 16.4422eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 151.52 61.83 79.55 3.67 5.82 0.13 0.38 REAL TIME * 187.60 SEC DISK USED * 40.92 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) Memory could be reduced to 1997.74 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 355.13 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 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 14.86 sec Construction of ABS: Pseudo-inverse stability 1.75E-10 Smallest eigenvalue of S 2.03E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.36E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.03E-05 (threshold= 2.03E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 8.84E-10 Smallest eigenvalue of S 1.45E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.45E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.45E-06 (threshold= 1.45E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.63 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.24 sec TOTAL ALPHA BETA Singles Contributions MO -0.004376627 -0.002177438 -0.002199188 Singles Contributions CABS -0.020783281 -0.010439129 -0.010344152 Pure DF-RHF relaxation -0.020486493 CPU time for singles 6.19 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 295.81 sec CPU time for F12 matrices 221.42 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 1.46953218 -1.92132589 -461.33516366 -1.9418E+00 4.67E-01 11.57 1 1 1 0 0 2 1.46951918 -1.92076889 -461.33460666 5.5700E-04 1.45E-04 56.98 0 0 0 1 1 3 1.46985079 -1.92117490 -461.33501267 -4.0601E-04 1.24E-06 117.22 0 0 0 2 2 4 1.46985794 -1.92117756 -461.33501533 -2.6580E-06 7.20E-09 188.76 0 0 0 3 3 5 1.46985879 -1.92117757 -461.33501534 -1.5359E-08 7.70E-11 270.60 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47305923 -1.93134041 -461.34517818 -1.0163E-02 4.54E-04 328.92 1 1 1 1 1 7 1.47305712 -1.93134155 -461.34517932 -1.1406E-06 1.80E-08 400.23 1 1 1 2 2 8 1.47305753 -1.93134136 -461.34517913 1.8381E-07 4.87E-11 479.66 1 1 1 3 3 CPU time for iterative RMP2-F12 479.66 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.329141535 -0.288348014 -0.021676213 -0.019117307 RMP2-F12/3*C(FIX) -0.318977745 -0.280996844 -0.020221085 -0.017759816 RMP2-F12/3*C(DX) -0.322511680 -0.284431227 -0.020287610 -0.017792843 RMP2-F12/3*C(FIX,DX) -0.352142449 -0.313223012 -0.020843156 -0.018076281 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.597823203 -1.200657630 -0.201847222 -0.195318351 RMP2-F12/3C(FIX) -1.926964738 -1.489005645 -0.223523435 -0.214435658 RMP2-F12/3*C(FIX) -1.916800948 -1.481654474 -0.222068307 -0.213078167 RMP2-F12/3*C(DX) -1.920334883 -1.485088858 -0.222134832 -0.213111194 RMP2-F12/3*C(FIX,DX) -1.949965652 -1.513880642 -0.222690378 -0.213394632 Reference energy -459.393351276107 CABS relaxation correction to RHF -0.020486492582 New reference energy -459.413837768689 RMP2-F12 singles (MO) energy -0.004376626507 RMP2-F12 pair energy -1.926964737828 RMP2-F12 correlation energy -1.931341364335 RMP2-F12/3C(FIX) energy -461.345179133024 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46477232 -1.59671445 -460.99006573 -1.59671445 -0.00528635 0.18D-04 0.19D-02 1 1 1459.59 2 1.46931384 -1.60238761 -460.99573889 -0.00567316 -0.00000614 0.52D-06 0.24D-05 2 2 1513.90 3 1.46940740 -1.60245050 -460.99580178 -0.00006289 -0.00000004 0.23D-07 0.97D-08 3 3 1595.96 4 1.46940823 -1.60245020 -460.99580147 0.00000030 0.00000000 0.68D-09 0.11D-09 4 4 1668.41 Norm of t1 vector: 0.03728014 S-energy: -0.00361834 T1 diagnostic: 0.00043662 Norm of t2 vector: 0.68411872 P-energy: -1.59883185 Alpha-Beta: -1.20230772 Alpha-Alpha: -0.20169887 Beta-Beta: -0.19482525 Spin contamination 0.00000000 Reference energy -459.413837768693 RHF-RMP2 correlation energy -1.602450196406 !RHF-RMP2 energy -461.016287965099 (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 1.47183047 -1.58654888 -460.97990016 -1.58654888 -0.04557762 0.96D-02 0.80D-02 1 1 3861.76 2 1.51071173 -1.62681687 -461.02016814 -0.04026798 -0.00448073 0.72D-03 0.12D-02 2 2 5814.40 3 1.53152814 -1.63661351 -461.02996479 -0.00979665 -0.00087317 0.66D-03 0.87D-04 3 3 7678.52 4 1.54394498 -1.64043176 -461.03378304 -0.00381825 -0.00029179 0.22D-03 0.30D-04 4 4 9855.14 5 1.55512168 -1.64194703 -461.03529831 -0.00151527 -0.00009120 0.79D-04 0.70D-05 5 5 11862.02 6 1.56393093 -1.64273128 -461.03608256 -0.00078425 -0.00001318 0.71D-05 0.23D-05 6 6 13941.26 7 1.56681650 -1.64298906 -461.03634033 -0.00025778 -0.00000193 0.10D-05 0.34D-06 6 1 17222.52 8 1.56709934 -1.64298749 -461.03633877 0.00000157 -0.00000040 0.20D-06 0.80D-07 6 3 19240.90 9 1.56736678 -1.64302694 -461.03637822 -0.00003945 -0.00000007 0.41D-07 0.12D-07 6 2 21379.90 10 1.56737827 -1.64302554 -461.03637681 0.00000141 -0.00000001 0.90D-08 0.24D-08 6 4 23397.12 11 1.56738385 -1.64302286 -461.03637413 0.00000268 0.00000000 0.24D-08 0.68D-09 6 5 25832.52 12 1.56738482 -1.64302056 -461.03637184 0.00000230 0.00000000 0.95D-09 0.12D-09 6 6 27921.06 13 1.56738111 -1.64301938 -461.03637065 0.00000119 0.00000000 0.55D-09 0.43D-10 6 1 29771.82 Norm of t1 vector: 0.22617872 S-energy: -0.00429581 T1 diagnostic: 0.02107053 D1 diagnostic: 0.13266322 Norm of t2 vector: 0.71848750 P-energy: -1.63872356 Alpha-Beta: -1.27521813 Alpha-Alpha: -0.18324347 Beta-Beta: -0.18026196 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 0.08608670 15 1 1 -0.10635914 23 1 1 -0.06504402 Spin contamination 0.00000000 RESULTS ======= Reference energy -459.393351276111 CABS relaxation correction to RHF -0.020486492582 New reference energy -459.413837768693 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004295812880 RCCSD-F12a pair energy -1.957000928346 RCCSD-F12a correlation energy -1.961296741226 Triples (T) contribution -0.065325965545 Total correlation energy -2.026622706771 RHF-RCCSD-F12a energy -461.375134509919 RHF-RCCSD[T]-F12a energy -461.444352159254 RHF-RCCSD-T-F12a energy -461.439593066564 !RHF-RCCSD(T)-F12a energy -461.440460475464 Program statistics: Available memory in ccsd: 2326993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (13 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 74161.23 74009.69 61.83 79.55 3.67 5.82 0.13 0.38 REAL TIME * 87205.77 SEC DISK USED * 163.74 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.44046048 -459.39335128 -459.27076215 -453.50866618 ********************************************************************************************************************************** Variable memory released