Primary working directories : /scratch/9504017 Secondary working directories : /scratch/9504017 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/irc-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs 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 1.6257836285 1.4620524691 -0.6763338345 H 1.5281579343 2.2426407362 0.0781592305 H 0.8928383028 1.6290819754 -1.4625267398 H 2.6221126787 1.5029730744 -1.1105951378 C 1.4047502762 0.0921355486 0.0194174866 C 0.043264444 0.0163000246 0.7397005116 H -0.0299003389 -0.9827712025 1.1675159272 H 0.0394432226 0.7252913301 1.570904453 C -1.1810281234 0.2365309372 -0.1457080607 H -0.9267134903 -0.0187171088 -1.1798670523 C -1.7525694289 1.6406820402 -0.0736754614 H -0.9943165367 2.3718698506 -0.3470017603 H -2.0845906229 1.8573918726 0.9420683706 H -2.6004148679 1.7510112312 -0.7477307489 C 2.5449416781 -0.1567435246 1.0132451414 H 2.4304521339 -1.1371604805 1.4746063704 H 2.5375188561 0.5963231881 1.8017399962 H 3.5045360554 -0.1241047404 0.4996373164 O 1.4711289647 -0.7919294198 -1.0244682611 O -2.2731815423 -0.5924465203 0.2580963131 O -1.9059623267 -1.9545970575 0.0893718672 H -2.2482048972 -2.1465762238 -0.7900899274 } 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= 0.36 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: 05-Apr-18 TIME: 10:20:02 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 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 3.072285807 2.762878756 -1.278085721 2 H 1.00 2.887799981 4.237976803 0.147699540 3 H 1.00 1.687219872 3.078518779 -2.763774998 4 H 1.00 4.955074848 2.840207494 -2.098720653 5 C 6.00 2.654593305 0.174110954 0.036693732 6 C 6.00 0.081757950 0.030802582 1.397831386 7 H 1.00 -0.056503452 -1.857168423 2.206285356 8 H 1.00 0.074536888 1.370601979 2.968579195 9 C 6.00 -2.231819707 0.446978693 -0.275348330 10 H 1.00 -1.751234699 -0.035370210 -2.229625600 11 C 6.00 -3.311876247 3.100439725 -0.139226445 12 H 1.00 -1.878985942 4.482184437 -0.655738294 13 H 1.00 -3.939305373 3.509961958 1.780251218 14 H 1.00 -4.914071928 3.308931680 -1.413006335 15 C 6.00 4.809242792 -0.296202334 1.914755821 16 H 1.00 4.592888909 -2.148921876 2.786602192 17 H 1.00 4.795215691 1.126887511 3.404795153 18 H 1.00 6.622613362 -0.234523971 0.944177693 19 O 8.00 2.780030847 -1.496529719 -1.935964444 20 O 8.00 -4.295690562 -1.119561671 0.487731347 21 O 8.00 -3.601746814 -3.693653136 0.168888353 22 H 1.00 -4.248491543 -4.056441183 -1.493053582 Bond lengths in Bohr (Angstrom) 1-2 2.059808942 1-3 2.055555618 1-4 2.055314088 1-5 2.933399184 5-6 2.914226272 ( 1.090003947) ( 1.087753185) ( 1.087625373) ( 1.552287993) ( 1.542142125) 5-15 2.896692288 5-19 2.588079425 6- 7 2.058433519 6- 8 2.064549163 6- 9 2.885372505 ( 1.532863540) ( 1.369552647) ( 1.089276105) ( 1.092512364) ( 1.526873369) 9-10 2.069498022 9-11 2.868084159 9-20 2.701092781 11-12 2.056496430 11-13 2.060526696 ( 1.095131187) ( 1.517724771) ( 1.429356739) ( 1.088251041) ( 1.090383766) 11-14 2.057429247 15-16 2.059003350 15-17 2.060485059 15-18 2.057702347 20-21 2.684988948 ( 1.088744667) ( 1.089577646) ( 1.090361733) ( 1.088889185) ( 1.420834958) 21-22 1.819874970 ( 0.963036357) Bond angles 1- 5- 6 112.23791116 1- 5-15 109.14544161 1- 5-19 102.77623071 2- 1- 3 109.26751046 2-1-4 109.35850131 2-1-5 107.99879752 3-1-4 108.83808704 3-1-5 111.31653517 4-1-5 110.03548234 5-6-7 106.72893733 5-6-8 109.05819130 5-6-9 115.46510550 5-15-16 110.02722625 5-15-17 110.58836964 5-15-18 110.17135815 6- 5-15 110.23603789 6- 5-19 111.53371738 6- 9-10 109.13388774 6- 9-11 114.07125937 6- 9-20 111.41953758 7- 6- 8 107.22745560 7- 6- 9 107.82946665 8- 6- 9 110.16828683 9-11-12 110.32275796 9-11-13 110.04473001 9-11-14 110.95436474 9-20-21 108.96452166 10- 9-11 110.35907136 10- 9-20 108.00150486 11- 9-20 103.61634428 12-11-13 108.21574781 12-11-14 108.60311718 13-11-14 108.63071132 15- 5-19 110.69036978 16-15-17 108.33327190 16-15-18 108.62034221 17-15-18 109.04998837 20-21-22 101.98819982 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 501.18333250 Eigenvalues of metric 1 0.201E+00 0.209E+00 0.224E+00 0.229E+00 0.273E+00 0.298E+00 0.347E+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 9.175 MB (compressed) written to integral file ( 67.5%) Node minimum: 1.311 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 1597259. AND WROTE 178339. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.12 SEC SORT2 READ 1278740. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 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 * 0.55 0.41 REAL TIME * 1.47 SEC DISK USED * 34.26 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 -453.01988057 1333.036970 -3.52672 1.37054 1.33009 0 start 2 0.000D+00 0.113D-01 -453.34774674 1329.936511 -0.07288 0.24739 -0.54478 1 diag,B 3 0.242D-01 0.556D-02 -453.42121801 1328.485785 0.20113 0.42666 -0.38017 2 diag,B 4 0.736D-02 0.347D-02 -453.47541438 1327.501771 0.35302 0.55371 -0.19765 3 diag,B 5 0.851D-02 0.112D-02 -453.48154262 1327.375358 0.33115 0.56717 -0.18773 4 diag,B 6 0.274D-02 0.275D-03 -453.48188366 1327.359007 0.31006 0.56757 -0.19256 5 diag,B 7 0.698D-03 0.865D-04 -453.48192699 1327.349665 0.30429 0.56550 -0.19486 6 fixocc 8 0.201D-03 0.587D-04 -453.48195966 1327.344115 0.30089 0.56567 -0.19411 7 diag,B 9 0.172D-03 0.535D-04 -453.48199306 1327.345220 0.30093 0.56572 -0.19498 8 diag,B 10 0.177D-03 0.531D-04 -453.48203613 1327.345756 0.30083 0.56639 -0.19549 9 orth 11 0.228D-03 0.528D-04 -453.48213748 1327.347905 0.30158 0.56775 -0.19720 9 diag,B 12 0.538D-03 0.525D-04 -453.48232455 1327.350427 0.30225 0.57087 -0.19999 9 diag,B 13 0.995D-03 0.518D-04 -453.48303774 1327.358494 0.30278 0.58215 -0.21331 9 diag,B 14 0.388D-02 0.507D-04 -453.48299994 1327.357523 0.30219 0.58207 -0.21185 9 diag,B Orbital 37.1 strongly deviates from fixed occupation: 1.12855 (now: 1.00) 15 0.220D-03 0.482D-04 -453.48425452 1327.338765 0.28443 0.60224 -0.25648 9 diag,B 16 0.978D-02 0.216D-03 -453.48426060 1327.339543 0.28469 0.60228 -0.25510 9 diag,B 17 0.159D-03 0.203D-03 -453.48430429 1327.341283 0.28372 0.60345 -0.25100 9 diag,B 18 0.220D-03 0.152D-03 -453.48440827 1327.338368 0.27753 0.60669 -0.25053 9 diag,B 19 0.926D-03 0.110D-03 -453.48448617 1327.331544 0.26939 0.60926 -0.25419 9 diag,B 20 0.145D-02 0.110D-03 -453.48435875 1327.337863 0.27882 0.60518 -0.25455 9 orth 21 0.150D-02 0.162D-03 -453.48448993 1327.330531 0.26875 0.60941 -0.25471 9 diag,B 22 0.165D-02 0.113D-03 -453.48448314 1327.329890 0.26900 0.60917 -0.25558 9 diag,B 23 0.507D-04 0.124D-03 -453.48454264 1327.334783 0.26245 0.61375 -0.24664 9 diag,B 24 0.368D-03 0.131D-04 -453.48457055 1327.328724 0.25539 0.61572 -0.24841 9 diag,B 25 0.129D-02 0.141D-04 -453.48457171 1327.328331 0.25463 0.61588 -0.24867 9 diag,B 26 0.149D-03 0.139D-04 -453.48457264 1327.327536 0.25445 0.61551 -0.24962 9 diag,B 27 0.823D-04 0.543D-05 -453.48457305 1327.326019 0.25285 0.61631 -0.24956 9 diag,B 28 0.265D-03 0.107D-04 -453.48457337 1327.325699 0.25305 0.61605 -0.25009 9 diag,B 29 0.157D-04 0.415D-05 -453.48457343 1327.325560 0.25315 0.61599 -0.25028 9 diag,B 30 0.920D-05 0.151D-05 -453.48457343 1327.325529 0.25316 0.61579 -0.25044 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.484573431265 Nuclear energy 501.18333250 One-electron energy -1618.33067047 Two-electron energy 663.66276455 Virial quotient -1.00847885 !RHF STATE 1.1 Dipole moment 0.25316352 0.61579244 -0.25044181 Dipole moment /Debye 0.64343533 1.56508574 -0.63651790 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.305825 -20.304535 -20.263573 -11.108626 -11.103820 -11.052022 -11.048725 -11.044089 -11.041429 -1.401113 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.267920 -1.147787 -1.016863 -0.967976 -0.915245 -0.903683 -0.771193 -0.704399 -0.627335 -0.615373 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.603765 -0.574961 -0.561171 -0.547377 -0.536620 -0.519176 -0.514330 -0.500383 -0.479119 -0.461960 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.447180 -0.439765 -0.418213 -0.363153 -0.352684 -0.329334 -0.483690 0.471460 0.548233 HOMO 37.1 -0.483690 = -13.1619eV LUMO 38.1 0.471460 = 12.8291eV LUMO-HOMO 0.955150 = 25.9910eV ********************************************************************************************************************************** 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 * 0.81 0.26 0.41 REAL TIME * 2.14 SEC DISK USED * 136.24 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 3.072285807 2.762878756 -1.278085721 2 H 1.00 2.887799981 4.237976803 0.147699540 3 H 1.00 1.687219872 3.078518779 -2.763774998 4 H 1.00 4.955074848 2.840207494 -2.098720653 5 C 6.00 2.654593305 0.174110954 0.036693732 6 C 6.00 0.081757950 0.030802582 1.397831386 7 H 1.00 -0.056503452 -1.857168423 2.206285356 8 H 1.00 0.074536888 1.370601979 2.968579195 9 C 6.00 -2.231819707 0.446978693 -0.275348330 10 H 1.00 -1.751234699 -0.035370210 -2.229625600 11 C 6.00 -3.311876247 3.100439725 -0.139226445 12 H 1.00 -1.878985942 4.482184437 -0.655738294 13 H 1.00 -3.939305373 3.509961958 1.780251218 14 H 1.00 -4.914071928 3.308931680 -1.413006335 15 C 6.00 4.809242792 -0.296202334 1.914755821 16 H 1.00 4.592888909 -2.148921876 2.786602192 17 H 1.00 4.795215691 1.126887511 3.404795153 18 H 1.00 6.622613362 -0.234523971 0.944177693 19 O 8.00 2.780030847 -1.496529719 -1.935964444 20 O 8.00 -4.295690562 -1.119561671 0.487731347 21 O 8.00 -3.601746814 -3.693653136 0.168888353 22 H 1.00 -4.248491543 -4.056441183 -1.493053582 Bond lengths in Bohr (Angstrom) 1-2 2.059808942 1-3 2.055555618 1-4 2.055314088 1-5 2.933399184 5-6 2.914226272 ( 1.090003947) ( 1.087753185) ( 1.087625373) ( 1.552287993) ( 1.542142125) 5-15 2.896692288 5-19 2.588079425 6- 7 2.058433519 6- 8 2.064549163 6- 9 2.885372505 ( 1.532863540) ( 1.369552647) ( 1.089276105) ( 1.092512364) ( 1.526873369) 9-10 2.069498022 9-11 2.868084159 9-20 2.701092781 11-12 2.056496430 11-13 2.060526696 ( 1.095131187) ( 1.517724771) ( 1.429356739) ( 1.088251041) ( 1.090383766) 11-14 2.057429247 15-16 2.059003350 15-17 2.060485059 15-18 2.057702347 20-21 2.684988948 ( 1.088744667) ( 1.089577646) ( 1.090361733) ( 1.088889185) ( 1.420834958) 21-22 1.819874970 ( 0.963036357) Bond angles 1- 5- 6 112.23791116 1- 5-15 109.14544161 1- 5-19 102.77623071 2- 1- 3 109.26751046 2-1-4 109.35850131 2-1-5 107.99879752 3-1-4 108.83808704 3-1-5 111.31653517 4-1-5 110.03548234 5-6-7 106.72893733 5-6-8 109.05819130 5-6-9 115.46510550 5-15-16 110.02722625 5-15-17 110.58836964 5-15-18 110.17135815 6- 5-15 110.23603789 6- 5-19 111.53371738 6- 9-10 109.13388774 6- 9-11 114.07125937 6- 9-20 111.41953758 7- 6- 8 107.22745560 7- 6- 9 107.82946665 8- 6- 9 110.16828683 9-11-12 110.32275796 9-11-13 110.04473001 9-11-14 110.95436474 9-20-21 108.96452166 10- 9-11 110.35907136 10- 9-20 108.00150486 11- 9-20 103.61634428 12-11-13 108.21574781 12-11-14 108.60311718 13-11-14 108.63071132 15- 5-19 110.69036978 16-15-17 108.33327190 16-15-18 108.62034221 17-15-18 109.04998837 20-21-22 101.98819982 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 501.18333250 Eigenvalues of metric 1 0.184E-02 0.250E-02 0.363E-02 0.430E-02 0.609E-02 0.726E-02 0.105E-01 0.132E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 570.163 MB (compressed) written to integral file ( 43.9%) Node minimum: 77.595 MB, node maximum: 84.673 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 162203823. AND WROTE 20568443. INTEGRALS IN 60 RECORDS. CPU TIME: 3.05 SEC, REAL TIME: 4.28 SEC SORT2 READ 143744933. AND WROTE 168113616. INTEGRALS IN 2212 RECORDS. CPU TIME: 0.37 SEC, REAL TIME: 0.78 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 * 6.86 6.04 0.26 0.41 REAL TIME * 10.26 SEC DISK USED * 2.37 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> = 0.999661 <11.1|11.1> = 0.999726 <12.1|12.1> = 0.999625 <13.1|13.1> = 0.999833 <14.1|14.1> = 0.999811 <15.1|15.1> = 0.999860 <16.1|16.1> = 0.999837 <17.1|17.1> = 0.999534 <18.1|18.1> = 0.999398 <19.1|19.1> = 0.998847 <20.1|20.1> = 0.998253 <21.1|21.1> = 0.999130 <22.1|22.1> = 0.999104 <23.1|23.1> = 0.998574 <24.1|24.1> = 0.999085 <25.1|25.1> = 0.998923 <26.1|26.1> = 0.999575 <27.1|27.1> = 0.998403 <28.1|28.1> = 0.998868 <29.1|29.1> = 0.999180 <30.1|30.1> = 0.998219 <31.1|31.1> = 0.998104 <32.1|32.1> = 0.998488 <33.1|33.1> = 0.997734 <34.1|34.1> = 0.995806 <35.1|35.1> = 0.996397 <36.1|36.1> = 0.996648 <37.1|37.1> = 0.995519 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 -458.67742592 1332.981966 0.28678 0.64411 -0.23270 0 start 2 0.000D+00 0.114D-01 -459.18600672 1323.447880 0.24292 0.54062 -0.17872 1 diag,B 3 0.195D-01 0.262D-02 -459.23336887 1324.208372 0.30725 0.73444 -0.23048 2 diag,B 4 0.600D-02 0.931D-03 -459.24185456 1323.767467 0.30865 0.72656 -0.24890 3 diag,B 5 0.223D-02 0.348D-03 -459.24368356 1323.777403 0.31914 0.75466 -0.25798 4 diag,B 6 0.101D-02 0.115D-03 -459.24390947 1323.824798 0.32182 0.75844 -0.26355 5 diag,B 7 0.421D-03 0.261D-04 -459.24392067 1323.818135 0.32288 0.75888 -0.26413 6 diag,B 8 0.820D-04 0.100D-04 -459.24392264 1323.824567 0.32286 0.75955 -0.26423 7 orth 9 0.306D-04 0.430D-05 -459.24392313 1323.826347 0.32309 0.75958 -0.26425 8 diag,B 10 0.105D-04 0.245D-05 -459.24392340 1323.825844 0.32309 0.75974 -0.26423 9 diag,B 11 0.634D-05 0.157D-05 -459.24392359 1323.826058 0.32310 0.75978 -0.26422 9 diag,B 12 0.523D-05 0.101D-05 -459.24392369 1323.825968 0.32306 0.75976 -0.26420 9 diag,B 13 0.391D-05 0.701D-06 -459.24392376 1323.825883 0.32299 0.75974 -0.26421 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.243923763618 Nuclear energy 501.18333250 One-electron energy -1622.34019774 Two-electron energy 661.91294148 Virial quotient -1.00030316 !RHF STATE 1.1 Dipole moment 0.32298896 0.75973886 -0.26421176 Dipole moment /Debye 0.82090228 1.93093710 -0.67151532 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.613849 -20.611880 -20.592939 -11.292947 -11.286045 -11.238057 -11.228106 -11.226299 -11.224126 -1.480523 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.348301 -1.223938 -1.068326 -1.015619 -0.954440 -0.943275 -0.819692 -0.759419 -0.707459 -0.683694 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.650833 -0.631716 -0.625483 -0.604233 -0.581799 -0.565808 -0.552516 -0.543611 -0.535204 -0.521387 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.515746 -0.493707 -0.479026 -0.471775 -0.451181 -0.421351 -0.585656 0.175429 0.191111 HOMO 37.1 -0.585656 = -15.9365eV LUMO 38.1 0.175429 = 4.7737eV LUMO-HOMO 0.761085 = 20.7102eV ********************************************************************************************************************************** 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 * 10.67 3.81 6.04 0.26 0.41 REAL TIME * 14.54 SEC DISK USED * 2.42 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 3.072285807 2.762878756 -1.278085721 2 H 1.00 2.887799981 4.237976803 0.147699540 3 H 1.00 1.687219872 3.078518779 -2.763774998 4 H 1.00 4.955074848 2.840207494 -2.098720653 5 C 6.00 2.654593305 0.174110954 0.036693732 6 C 6.00 0.081757950 0.030802582 1.397831386 7 H 1.00 -0.056503452 -1.857168423 2.206285356 8 H 1.00 0.074536888 1.370601979 2.968579195 9 C 6.00 -2.231819707 0.446978693 -0.275348330 10 H 1.00 -1.751234699 -0.035370210 -2.229625600 11 C 6.00 -3.311876247 3.100439725 -0.139226445 12 H 1.00 -1.878985942 4.482184437 -0.655738294 13 H 1.00 -3.939305373 3.509961958 1.780251218 14 H 1.00 -4.914071928 3.308931680 -1.413006335 15 C 6.00 4.809242792 -0.296202334 1.914755821 16 H 1.00 4.592888909 -2.148921876 2.786602192 17 H 1.00 4.795215691 1.126887511 3.404795153 18 H 1.00 6.622613362 -0.234523971 0.944177693 19 O 8.00 2.780030847 -1.496529719 -1.935964444 20 O 8.00 -4.295690562 -1.119561671 0.487731347 21 O 8.00 -3.601746814 -3.693653136 0.168888353 22 H 1.00 -4.248491543 -4.056441183 -1.493053582 Bond lengths in Bohr (Angstrom) 1-2 2.059808942 1-3 2.055555618 1-4 2.055314088 1-5 2.933399184 5-6 2.914226272 ( 1.090003947) ( 1.087753185) ( 1.087625373) ( 1.552287993) ( 1.542142125) 5-15 2.896692288 5-19 2.588079425 6- 7 2.058433519 6- 8 2.064549163 6- 9 2.885372505 ( 1.532863540) ( 1.369552647) ( 1.089276105) ( 1.092512364) ( 1.526873369) 9-10 2.069498022 9-11 2.868084159 9-20 2.701092781 11-12 2.056496430 11-13 2.060526696 ( 1.095131187) ( 1.517724771) ( 1.429356739) ( 1.088251041) ( 1.090383766) 11-14 2.057429247 15-16 2.059003350 15-17 2.060485059 15-18 2.057702347 20-21 2.684988948 ( 1.088744667) ( 1.089577646) ( 1.090361733) ( 1.088889185) ( 1.420834958) 21-22 1.819874970 ( 0.963036357) Bond angles 1- 5- 6 112.23791116 1- 5-15 109.14544161 1- 5-19 102.77623071 2- 1- 3 109.26751046 2-1-4 109.35850131 2-1-5 107.99879752 3-1-4 108.83808704 3-1-5 111.31653517 4-1-5 110.03548234 5-6-7 106.72893733 5-6-8 109.05819130 5-6-9 115.46510550 5-15-16 110.02722625 5-15-17 110.58836964 5-15-18 110.17135815 6- 5-15 110.23603789 6- 5-19 111.53371738 6- 9-10 109.13388774 6- 9-11 114.07125937 6- 9-20 111.41953758 7- 6- 8 107.22745560 7- 6- 9 107.82946665 8- 6- 9 110.16828683 9-11-12 110.32275796 9-11-13 110.04473001 9-11-14 110.95436474 9-20-21 108.96452166 10- 9-11 110.35907136 10- 9-20 108.00150486 11- 9-20 103.61634428 12-11-13 108.21574781 12-11-14 108.60311718 13-11-14 108.63071132 15- 5-19 110.69036978 16-15-17 108.33327190 16-15-18 108.62034221 17-15-18 109.04998837 20-21-22 101.98819982 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 501.18333250 Eigenvalues of metric 1 0.339E-04 0.376E-04 0.108E-03 0.143E-03 0.194E-03 0.267E-03 0.320E-03 0.345E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10599.793 MB (compressed) written to integral file ( 43.5%) Node minimum: 1457.783 MB, node maximum: 1584.660 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 3043253085. AND WROTE 349698629. INTEGRALS IN 1007 RECORDS. CPU TIME: 52.20 SEC, REAL TIME: 73.81 SEC SORT2 READ 2432636217. AND WROTE 2818390581. INTEGRALS IN 40124 RECORDS. CPU TIME: 6.92 SEC, REAL TIME: 14.59 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 * 86.49 75.82 3.81 6.04 0.26 0.41 REAL TIME * 121.80 SEC DISK USED * 39.76 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> = 0.999960 <11.1|11.1> = 0.999950 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999957 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999940 <18.1|18.1> = 0.999929 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999908 <21.1|21.1> = 0.999913 <22.1|22.1> = 0.999914 <23.1|23.1> = 0.999899 <24.1|24.1> = 0.999900 <25.1|25.1> = 0.999921 <26.1|26.1> = 0.999917 <27.1|27.1> = 0.999928 <28.1|28.1> = 0.999919 <29.1|29.1> = 0.999882 <30.1|30.1> = 0.999894 <31.1|31.1> = 0.999915 <32.1|32.1> = 0.999885 <33.1|33.1> = 0.999883 <34.1|34.1> = 0.999824 <35.1|35.1> = 0.999865 <36.1|36.1> = 0.999834 <37.1|37.1> = 0.999846 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 -459.31937809 1323.830516 0.32399 0.76045 -0.26307 0 start 2 0.000D+00 0.276D-02 -459.36565127 1324.243498 0.31198 0.75069 -0.23597 1 diag,B 3 0.884D-02 0.444D-03 -459.36882276 1323.890585 0.31415 0.76996 -0.23200 2 diag,B 4 0.216D-02 0.103D-03 -459.36920232 1323.836546 0.32222 0.79226 -0.22841 3 diag,B 5 0.565D-03 0.305D-04 -459.36924145 1323.776190 0.32604 0.80310 -0.22718 4 diag,B 6 0.165D-03 0.101D-04 -459.36924534 1323.780672 0.32828 0.80680 -0.22715 5 diag,B 7 0.663D-04 0.374D-05 -459.36924585 1323.781425 0.32866 0.80806 -0.22703 6 diag,B 8 0.245D-04 0.155D-05 -459.36924593 1323.781351 0.32891 0.80833 -0.22706 7 orth 9 0.752D-05 0.539D-06 -459.36924594 1323.781624 0.32891 0.80836 -0.22708 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.369245944494 Nuclear energy 501.18333250 One-electron energy -1622.44339020 Two-electron energy 661.89081176 Virial quotient -1.00095052 !RHF STATE 1.1 Dipole moment 0.32890716 0.80836263 -0.22708176 Dipole moment /Debye 0.83594386 2.05451829 -0.57714645 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.617621 -20.616680 -20.595446 -11.295545 -11.286720 -11.232128 -11.222492 -11.222371 -11.220685 -1.483153 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.349970 -1.226574 -1.069065 -1.016384 -0.954756 -0.943678 -0.821825 -0.762296 -0.712434 -0.687424 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.653638 -0.634967 -0.629357 -0.607681 -0.584017 -0.568149 -0.554901 -0.545950 -0.538937 -0.524805 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518215 -0.497086 -0.481939 -0.476983 -0.455469 -0.425627 -0.591968 0.043607 0.052359 HOMO 37.1 -0.591968 = -16.1083eV LUMO 38.1 0.043607 = 1.1866eV LUMO-HOMO 0.635575 = 17.2949eV ********************************************************************************************************************************** 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 * 149.84 63.34 75.82 3.81 6.04 0.26 0.41 REAL TIME * 207.41 SEC DISK USED * 39.92 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 ) For full I/O caching in triples, increase memory by 2.46 Mwords to 1997.74 Mwords. 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: 353.29 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 15.97 sec Construction of ABS: Pseudo-inverse stability 1.66E-10 Smallest eigenvalue of S 1.93E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.29E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.93E-05 (threshold= 1.93E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.18E-10 Smallest eigenvalue of S 1.87E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.87E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.87E-06 (threshold= 1.87E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.81 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.48 sec TOTAL ALPHA BETA Singles Contributions MO -0.003519205 -0.001758878 -0.001760328 Singles Contributions CABS -0.020180835 -0.010412053 -0.009768783 Pure DF-RHF relaxation -0.019872873 CPU time for singles 8.33 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 327.24 sec CPU time for F12 matrices 288.72 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 1.46671107 -1.90832836 -461.29744717 -1.9282E+00 4.65E-01 14.74 1 1 1 0 0 2 1.46708122 -1.90824899 -461.29736781 7.9361E-05 1.15E-04 90.73 0 0 0 1 1 3 1.46732461 -1.90855430 -461.29767312 -3.0530E-04 9.00E-07 178.91 0 0 0 2 2 4 1.46733021 -1.90855622 -461.29767504 -1.9189E-06 5.87E-09 276.14 0 0 0 3 3 5 1.46733086 -1.90855623 -461.29767505 -1.2365E-08 5.58E-11 383.77 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47047345 -1.91856084 -461.30767966 -1.0005E-02 4.55E-04 471.55 1 1 1 1 1 7 1.47047086 -1.91856215 -461.30768097 -1.3148E-06 1.86E-08 571.19 1 1 1 2 2 8 1.47047135 -1.91856186 -461.30768068 2.9677E-07 5.16E-11 680.70 1 1 1 3 3 CPU time for iterative RMP2-F12 680.70 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.328683386 -0.288221630 -0.021490406 -0.018971351 RMP2-F12/3*C(FIX) -0.318677759 -0.280981063 -0.020047144 -0.017649552 RMP2-F12/3*C(DX) -0.322207975 -0.284405073 -0.020112126 -0.017690775 RMP2-F12/3*C(FIX,DX) -0.351344011 -0.312797560 -0.020596106 -0.017950345 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.586359265 -1.195619982 -0.202545201 -0.188194083 RMP2-F12/3C(FIX) -1.915042652 -1.483841612 -0.224035606 -0.207165434 RMP2-F12/3*C(FIX) -1.905037025 -1.476601046 -0.222592344 -0.205843634 RMP2-F12/3*C(DX) -1.908567240 -1.480025055 -0.222657327 -0.205884858 RMP2-F12/3*C(FIX,DX) -1.937703276 -1.508417542 -0.223141307 -0.206144427 Reference energy -459.369245944487 CABS relaxation correction to RHF -0.019872873431 New reference energy -459.389118817917 RMP2-F12 singles (MO) energy -0.003519205354 RMP2-F12 pair energy -1.915042651749 RMP2-F12 correlation energy -1.918561857103 RMP2-F12/3C(FIX) energy -461.307680675020 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46233847 -1.58441749 -460.95366343 -1.58441749 -0.00534872 0.89D-05 0.20D-02 1 1 1840.99 2 1.46695035 -1.59015814 -460.95940408 -0.00574065 -0.00000600 0.28D-06 0.25D-05 2 2 1969.56 3 1.46704505 -1.59022346 -460.95946940 -0.00006532 -0.00000003 0.14D-07 0.10D-07 3 3 2137.34 4 1.46704567 -1.59022317 -460.95946912 0.00000028 0.00000000 0.45D-09 0.10D-09 4 4 2265.24 Norm of t1 vector: 0.03173523 S-energy: -0.00293755 T1 diagnostic: 0.00031436 Norm of t2 vector: 0.68267016 P-energy: -1.58728562 Alpha-Beta: -1.19717644 Alpha-Alpha: -0.20239727 Beta-Beta: -0.18771191 Spin contamination 0.00000000 Reference energy -459.389118817920 RHF-RMP2 correlation energy -1.590223172784 !RHF-RMP2 energy -460.979341990703 (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 1.47104241 -1.58013948 -460.94938542 -1.58013948 -0.04343212 0.75D-02 0.80D-02 1 1 5600.84 2 1.50809387 -1.61963603 -460.98888197 -0.03949655 -0.00365787 0.37D-03 0.11D-02 2 2 8858.47 3 1.52406601 -1.62854090 -460.99778684 -0.00890487 -0.00048998 0.28D-03 0.78D-04 3 3 11029.55 4 1.53115534 -1.63141302 -461.00065897 -0.00287212 -0.00010969 0.62D-04 0.20D-04 4 4 14041.74 5 1.53486565 -1.63201656 -461.00126250 -0.00060354 -0.00003610 0.33D-04 0.30D-05 5 5 18280.47 6 1.53735968 -1.63226134 -461.00150728 -0.00024478 -0.00000793 0.53D-05 0.13D-05 6 6 20839.40 7 1.53870690 -1.63240874 -461.00165468 -0.00014740 -0.00000132 0.89D-06 0.20D-06 6 1 24065.22 8 1.53896722 -1.63240665 -461.00165260 0.00000209 -0.00000028 0.17D-06 0.54D-07 6 3 25515.33 9 1.53913026 -1.63243587 -461.00168181 -0.00002921 -0.00000007 0.49D-07 0.88D-08 6 2 27351.63 10 1.53911324 -1.63242910 -461.00167505 0.00000676 -0.00000002 0.17D-07 0.27D-08 6 5 28831.16 11 1.53914413 -1.63243118 -461.00167712 -0.00000207 -0.00000001 0.76D-08 0.68D-09 6 4 31327.14 12 1.53914488 -1.63243012 -461.00167607 0.00000105 -0.00000001 0.55D-08 0.29D-09 6 6 33060.28 Norm of t1 vector: 0.16027857 S-energy: -0.00362013 T1 diagnostic: 0.01467375 D1 diagnostic: 0.07285246 Norm of t2 vector: 0.71655821 P-energy: -1.62880999 Alpha-Beta: -1.27177744 Alpha-Alpha: -0.18465145 Beta-Beta: -0.17238110 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 23 1 1 -0.05179815 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 199.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.369245944489 CABS relaxation correction to RHF -0.019872873431 New reference energy -459.389118817920 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003620127733 RCCSD-F12a pair energy -1.946770600234 RCCSD-F12a correlation energy -1.950390727967 Triples (T) contribution -0.064005640643 Total correlation energy -2.014396368610 RHF-RCCSD-F12a energy -461.339509545887 RHF-RCCSD[T]-F12a energy -461.406114216651 RHF-RCCSD-T-F12a energy -461.402551099428 !RHF-RCCSD(T)-F12a energy -461.403515186530 Program statistics: Available memory in ccsd: 1994993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (12 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 * 73988.24 73838.38 63.34 75.82 3.81 6.04 0.26 0.41 REAL TIME * 82666.30 SEC DISK USED * 162.76 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 -461.40351519 -459.36924594 -459.24392376 -453.48457343 ********************************************************************************************************************************** Variable memory released