Primary working directories : /scratch/8072722 Secondary working directories : /scratch/8072722 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/ts-17ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/ts-17ooh/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 node338.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 C -2.5299451587 -1.0550798072 -0.3178087111 H -2.5454838832 -0.6131042886 -1.3127677599 H -2.5538229915 -2.1400945205 -0.4170506688 H -3.4197251248 -0.7358336623 0.2216283365 C -1.2777852853 -0.6287641326 0.4248909597 H -1.288284123 -1.0207987459 1.4439763115 C -0.0000024844 -1.0566334615 -0.2834470391 H -0.0000017575 -0.6733638111 -1.3041459484 H -0.000004895 -2.1454172619 -0.3554007342 C 1.2777824031 -0.6287697664 0.4248905733 H 1.2882797934 -1.0208042287 1.4439760065 C 2.5299401446 -1.0550911951 -0.3178093911 H 2.5454805029 -0.6131160204 -1.312768571 H 3.4197216992 -0.7358488355 0.2216272888 H 2.5538131398 -2.1401060436 -0.4170510501 O -1.2949333917 0.7918425159 0.6692113464 O -1.1733370602 1.4902849996 -0.4853181381 H 0.0000033116 1.6177455555 -0.5843266762 O 1.2949369289 0.791836839 0.6692107056 O 1.1733432316 1.4902798714 -0.4853188404 } 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= 0.17 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/node338.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:56:41 ********************************************************************************************************************************** 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 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 -4.780903477 -1.993811882 -0.600571426 2 H 1.00 -4.810267411 -1.158599195 -2.480771540 3 H 1.00 -4.826026042 -4.044192539 -0.788111547 4 H 1.00 -6.462343931 -1.390524100 0.418816859 5 C 6.00 -2.414664244 -1.188192012 0.802927550 6 H 1.00 -2.434504172 -1.929030065 2.728719769 7 C 6.00 -0.000004695 -1.996747864 -0.535637277 8 H 1.00 -0.000003321 -1.272473190 -2.464478678 9 H 1.00 -0.000009250 -4.054251063 -0.671610055 10 C 6.00 2.414658797 -1.188202658 0.802926819 11 H 1.00 2.434495990 -1.929040426 2.728719193 12 C 6.00 4.780894002 -1.993833402 -0.600572711 13 H 1.00 4.810261023 -1.158621365 -2.480773073 14 H 1.00 6.462337457 -1.390552773 0.418814879 15 H 1.00 4.826007425 -4.044214315 -0.788112268 16 O 8.00 -2.447069469 1.496365494 1.264626169 17 O 8.00 -2.217285704 2.816230507 -0.917118368 18 H 1.00 0.000006258 3.057096050 -1.104217389 19 O 8.00 2.447076153 1.496354766 1.264624958 20 O 8.00 2.217297366 2.816220816 -0.917119695 Bond lengths in Bohr (Angstrom) 1-2 2.057570155 1-3 2.059433947 1-4 2.056781617 1-5 2.866691623 5-6 2.063470454 ( 1.088819232) ( 1.089805508) ( 1.088401956) ( 1.516987872) ( 1.091941536) 5- 7 2.876821005 5-16 2.724163122 7- 8 2.060340495 7- 9 2.061991273 7-10 2.876820983 ( 1.522348110) ( 1.441565038) ( 1.090285233) ( 1.091158787) ( 1.522348099) 10-11 2.063470469 10-12 2.866691625 10-19 2.724163105 12-13 2.057570162 12-14 2.056781629 ( 1.091941544) ( 1.516987873) ( 1.441565029) ( 1.088819235) ( 1.088401962) 12-15 2.059433949 16-17 2.560244803 17-18 2.238170212 18-20 2.238170298 19-20 2.560244990 ( 1.089805509) ( 1.354823199) ( 1.184388666) ( 1.184388712) ( 1.354823298) Bond angles 1- 5- 6 110.37052620 1- 5- 7 112.70789222 1- 5-16 110.49342777 2- 1- 3 108.69987091 2-1-4 108.79409494 2-1-5 110.18720321 3-1-4 108.61748661 3-1-5 110.02690633 4- 1- 5 110.46972049 5- 7- 8 109.68177259 5- 7- 9 108.12720809 5- 7-10 114.14322279 5-16-17 111.25586977 6- 5- 7 109.96285779 6- 5-16 101.27490382 7- 5-16 111.45782135 7-10-11 109.96286182 7-10-12 112.70788990 7-10-19 111.45782004 8- 7- 9 106.80005153 8- 7-10 109.68176935 9- 7-10 108.12720819 10-12-13 110.18720333 10-12-14 110.46971975 10-12-15 110.02690628 10-19-20 111.25587750 11-10-12 110.37052614 11-10-19 101.27490252 12-10-19 110.49342894 13-12-14 108.79409524 13-12-15 108.69987117 14-12-15 108.61748672 16-17-18 102.45242116 17-18-20 164.33569286 18-20-19 102.45240883 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 525.97267416 Eigenvalues of metric 1 0.201E+00 0.210E+00 0.225E+00 0.267E+00 0.284E+00 0.347E+00 0.353E+00 0.353E+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 ( 68.0%) Node minimum: 1.049 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1405641. AND WROTE 166277. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC SORT2 READ 1145089. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.46 0.34 REAL TIME * 1.36 SEC DISK USED * 33.79 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 -488.57786255 1410.274122 -0.00001 -2.91718 0.43066 0 start 2 0.000D+00 0.712D-02 -488.65137551 1408.826721 0.00000 -1.91437 -0.19006 1 diag,B 3 0.113D-01 0.246D-02 -488.66490609 1407.732050 0.00000 -1.55602 -0.17798 2 diag,B 4 0.440D-02 0.112D-02 -488.67160508 1407.253188 0.00000 -1.37558 -0.21536 3 diag,B 5 0.320D-02 0.733D-03 -488.67510617 1407.148045 0.00000 -1.33804 -0.21610 4 diag,B 6 0.213D-02 0.544D-03 -488.67869645 1406.989032 0.00000 -1.31416 -0.20919 5 diag,B 7 0.409D-02 0.145D-03 -488.67881898 1407.014257 0.00000 -1.31076 -0.22802 6 fixocc 8 0.522D-03 0.727D-04 -488.67884448 1406.991459 0.00000 -1.31123 -0.22161 7 diag,B 9 0.441D-03 0.227D-04 -488.67884683 1406.999761 0.00000 -1.31157 -0.22352 8 diag,B 10 0.947D-04 0.123D-04 -488.67884861 1406.997216 0.00000 -1.31177 -0.22273 9 orth 11 0.658D-04 0.927D-05 -488.67885035 1406.998490 0.00000 -1.31168 -0.22326 9 diag,B 12 0.755D-04 0.574D-05 -488.67885111 1406.997705 0.00000 -1.31165 -0.22309 9 diag,B 13 0.706D-04 0.162D-05 -488.67885115 1406.997863 0.00000 -1.31169 -0.22311 9 diag,B 14 0.175D-04 0.479D-06 -488.67885115 1406.997842 0.00000 -1.31170 -0.22310 9 diag,B 15 0.252D-05 0.113D-06 -488.67885115 1406.997845 0.00000 -1.31170 -0.22310 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.678851152166 Nuclear energy 525.97267416 One-electron energy -1718.15044778 Two-electron energy 703.49892247 Virial quotient -1.00914976 !RHF STATE 1.1 Dipole moment -0.00000300 -1.31169807 -0.22310126 Dipole moment /Debye -0.00000763 -3.33378559 -0.56702969 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.336282 -20.336238 -20.324975 -20.324488 -11.119416 -11.119344 -11.069298 -11.054399 -11.054398 -1.452554 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.421469 -1.153101 -1.093023 -1.026735 -0.968359 -0.918190 -0.783006 -0.763959 -0.661472 -0.641861 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.625033 -0.601123 -0.574237 -0.541778 -0.540440 -0.528989 -0.514302 -0.510250 -0.500380 -0.496027 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.448837 -0.444786 -0.398624 -0.357623 -0.356866 -0.343823 -0.341235 0.475735 0.512487 HOMO 37.1 -0.341235 = -9.2855eV LUMO 38.1 0.475735 = 12.9454eV LUMO-HOMO 0.816969 = 22.2309eV ********************************************************************************************************************************** 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 * 0.57 0.10 0.34 REAL TIME * 1.77 SEC DISK USED * 98.19 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 -4.780903477 -1.993811882 -0.600571426 2 H 1.00 -4.810267411 -1.158599195 -2.480771540 3 H 1.00 -4.826026042 -4.044192539 -0.788111547 4 H 1.00 -6.462343931 -1.390524100 0.418816859 5 C 6.00 -2.414664244 -1.188192012 0.802927550 6 H 1.00 -2.434504172 -1.929030065 2.728719769 7 C 6.00 -0.000004695 -1.996747864 -0.535637277 8 H 1.00 -0.000003321 -1.272473190 -2.464478678 9 H 1.00 -0.000009250 -4.054251063 -0.671610055 10 C 6.00 2.414658797 -1.188202658 0.802926819 11 H 1.00 2.434495990 -1.929040426 2.728719193 12 C 6.00 4.780894002 -1.993833402 -0.600572711 13 H 1.00 4.810261023 -1.158621365 -2.480773073 14 H 1.00 6.462337457 -1.390552773 0.418814879 15 H 1.00 4.826007425 -4.044214315 -0.788112268 16 O 8.00 -2.447069469 1.496365494 1.264626169 17 O 8.00 -2.217285704 2.816230507 -0.917118368 18 H 1.00 0.000006258 3.057096050 -1.104217389 19 O 8.00 2.447076153 1.496354766 1.264624958 20 O 8.00 2.217297366 2.816220816 -0.917119695 Bond lengths in Bohr (Angstrom) 1-2 2.057570155 1-3 2.059433947 1-4 2.056781617 1-5 2.866691623 5-6 2.063470454 ( 1.088819232) ( 1.089805508) ( 1.088401956) ( 1.516987872) ( 1.091941536) 5- 7 2.876821005 5-16 2.724163122 7- 8 2.060340495 7- 9 2.061991273 7-10 2.876820983 ( 1.522348110) ( 1.441565038) ( 1.090285233) ( 1.091158787) ( 1.522348099) 10-11 2.063470469 10-12 2.866691625 10-19 2.724163105 12-13 2.057570162 12-14 2.056781629 ( 1.091941544) ( 1.516987873) ( 1.441565029) ( 1.088819235) ( 1.088401962) 12-15 2.059433949 16-17 2.560244803 17-18 2.238170212 18-20 2.238170298 19-20 2.560244990 ( 1.089805509) ( 1.354823199) ( 1.184388666) ( 1.184388712) ( 1.354823298) Bond angles 1- 5- 6 110.37052620 1- 5- 7 112.70789222 1- 5-16 110.49342777 2- 1- 3 108.69987091 2-1-4 108.79409494 2-1-5 110.18720321 3-1-4 108.61748661 3-1-5 110.02690633 4- 1- 5 110.46972049 5- 7- 8 109.68177259 5- 7- 9 108.12720809 5- 7-10 114.14322279 5-16-17 111.25586977 6- 5- 7 109.96285779 6- 5-16 101.27490382 7- 5-16 111.45782135 7-10-11 109.96286182 7-10-12 112.70788990 7-10-19 111.45782004 8- 7- 9 106.80005153 8- 7-10 109.68176935 9- 7-10 108.12720819 10-12-13 110.18720333 10-12-14 110.46971975 10-12-15 110.02690628 10-19-20 111.25587750 11-10-12 110.37052614 11-10-19 101.27490252 12-10-19 110.49342894 13-12-14 108.79409524 13-12-15 108.69987117 14-12-15 108.61748672 16-17-18 102.45242116 17-18-20 164.33569286 18-20-19 102.45240883 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 525.97267416 Eigenvalues of metric 1 0.168E-02 0.299E-02 0.467E-02 0.527E-02 0.885E-02 0.106E-01 0.113E-01 0.132E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 477.364 MB (compressed) written to integral file ( 44.1%) Node minimum: 65.536 MB, node maximum: 71.565 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 135321473. AND WROTE 16994074. INTEGRALS IN 50 RECORDS. CPU TIME: 1.54 SEC, REAL TIME: 1.95 SEC SORT2 READ 119123997. AND WROTE 135655156. INTEGRALS IN 1911 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.39 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 * 3.80 3.22 0.10 0.34 REAL TIME * 5.75 SEC DISK USED * 1.97 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 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> = 0.999602 <11.1|11.1> = 0.999650 <12.1|12.1> = 0.999670 <13.1|13.1> = 0.999584 <14.1|14.1> = 0.999744 <15.1|15.1> = 0.999741 <16.1|16.1> = 0.999809 <17.1|17.1> = 0.999517 <18.1|18.1> = 0.999358 <19.1|19.1> = 0.998467 <20.1|20.1> = 0.997612 <21.1|21.1> = 0.998993 <22.1|22.1> = 0.998141 <23.1|23.1> = 0.998479 <24.1|24.1> = 0.997779 <25.1|25.1> = 0.999241 <26.1|26.1> = 0.999193 <27.1|27.1> = 0.998052 <28.1|28.1> = 0.998036 <29.1|29.1> = 0.997822 <30.1|30.1> = 0.998340 <31.1|31.1> = 0.997818 <32.1|32.1> = 0.998330 <33.1|33.1> = 0.997635 <34.1|34.1> = 0.995974 <35.1|35.1> = 0.995869 <36.1|36.1> = 0.996118 <37.1|37.1> = 0.995907 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 -494.32380506 1413.972737 0.00000 -1.37712 -0.25106 0 start 2 0.000D+00 0.124D-01 -494.86670594 1402.632891 0.00000 -1.18158 -0.18475 1 diag,B 3 0.199D-01 0.270D-02 -494.91236717 1403.458065 0.00000 -1.52852 -0.17082 2 diag,B 4 0.607D-02 0.924D-03 -494.92065178 1402.853531 0.00000 -1.59197 -0.17077 3 diag,B 5 0.227D-02 0.355D-03 -494.92264574 1402.915471 0.00000 -1.68349 -0.16282 4 diag,B 6 0.103D-02 0.139D-03 -494.92313534 1402.924288 0.00000 -1.72551 -0.15374 5 diag,B 7 0.528D-03 0.580D-04 -494.92323581 1402.936818 0.00000 -1.73533 -0.15485 6 diag,B 8 0.136D-03 0.360D-04 -494.92331857 1402.942445 0.00000 -1.74332 -0.15061 7 orth 9 0.124D-03 0.276D-04 -494.92337392 1402.951154 0.00000 -1.74865 -0.14998 8 diag,B 10 0.134D-03 0.138D-04 -494.92339050 1402.947012 0.00000 -1.75094 -0.14889 9 diag,B 11 0.104D-03 0.382D-05 -494.92339114 1402.947447 0.00000 -1.75103 -0.14881 9 diag,B 12 0.218D-04 0.113D-05 -494.92339117 1402.946723 0.00000 -1.75097 -0.14874 9 diag,B 13 0.409D-05 0.420D-06 -494.92339117 1402.946809 0.00000 -1.75098 -0.14871 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.923391172803 Nuclear energy 525.97267416 One-electron energy -1722.36946961 Two-electron energy 701.47340428 Virial quotient -1.00035233 !RHF STATE 1.1 Dipole moment -0.00000409 -1.75098105 -0.14871286 Dipole moment /Debye -0.00001040 -4.45025842 -0.37796563 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.645654 -20.645653 -20.641575 -20.641572 -11.304812 -11.304801 -11.247583 -11.235131 -11.235129 -1.538084 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.509012 -1.229788 -1.176273 -1.081588 -1.019203 -0.957926 -0.836378 -0.821429 -0.738956 -0.728029 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687285 -0.676430 -0.652507 -0.618718 -0.596654 -0.590731 -0.577561 -0.566247 -0.551388 -0.549660 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511954 -0.507256 -0.471450 -0.469241 -0.467427 -0.450949 -0.454634 0.167556 0.194528 HOMO 37.1 -0.454634 = -12.3712eV LUMO 38.1 0.167556 = 4.5594eV LUMO-HOMO 0.622190 = 16.9307eV ********************************************************************************************************************************** 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 * 6.16 2.36 3.22 0.10 0.34 REAL TIME * 8.51 SEC DISK USED * 2.01 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -4.780903477 -1.993811882 -0.600571426 2 H 1.00 -4.810267411 -1.158599195 -2.480771540 3 H 1.00 -4.826026042 -4.044192539 -0.788111547 4 H 1.00 -6.462343931 -1.390524100 0.418816859 5 C 6.00 -2.414664244 -1.188192012 0.802927550 6 H 1.00 -2.434504172 -1.929030065 2.728719769 7 C 6.00 -0.000004695 -1.996747864 -0.535637277 8 H 1.00 -0.000003321 -1.272473190 -2.464478678 9 H 1.00 -0.000009250 -4.054251063 -0.671610055 10 C 6.00 2.414658797 -1.188202658 0.802926819 11 H 1.00 2.434495990 -1.929040426 2.728719193 12 C 6.00 4.780894002 -1.993833402 -0.600572711 13 H 1.00 4.810261023 -1.158621365 -2.480773073 14 H 1.00 6.462337457 -1.390552773 0.418814879 15 H 1.00 4.826007425 -4.044214315 -0.788112268 16 O 8.00 -2.447069469 1.496365494 1.264626169 17 O 8.00 -2.217285704 2.816230507 -0.917118368 18 H 1.00 0.000006258 3.057096050 -1.104217389 19 O 8.00 2.447076153 1.496354766 1.264624958 20 O 8.00 2.217297366 2.816220816 -0.917119695 Bond lengths in Bohr (Angstrom) 1-2 2.057570155 1-3 2.059433947 1-4 2.056781617 1-5 2.866691623 5-6 2.063470454 ( 1.088819232) ( 1.089805508) ( 1.088401956) ( 1.516987872) ( 1.091941536) 5- 7 2.876821005 5-16 2.724163122 7- 8 2.060340495 7- 9 2.061991273 7-10 2.876820983 ( 1.522348110) ( 1.441565038) ( 1.090285233) ( 1.091158787) ( 1.522348099) 10-11 2.063470469 10-12 2.866691625 10-19 2.724163105 12-13 2.057570162 12-14 2.056781629 ( 1.091941544) ( 1.516987873) ( 1.441565029) ( 1.088819235) ( 1.088401962) 12-15 2.059433949 16-17 2.560244803 17-18 2.238170212 18-20 2.238170298 19-20 2.560244990 ( 1.089805509) ( 1.354823199) ( 1.184388666) ( 1.184388712) ( 1.354823298) Bond angles 1- 5- 6 110.37052620 1- 5- 7 112.70789222 1- 5-16 110.49342777 2- 1- 3 108.69987091 2-1-4 108.79409494 2-1-5 110.18720321 3-1-4 108.61748661 3-1-5 110.02690633 4- 1- 5 110.46972049 5- 7- 8 109.68177259 5- 7- 9 108.12720809 5- 7-10 114.14322279 5-16-17 111.25586977 6- 5- 7 109.96285779 6- 5-16 101.27490382 7- 5-16 111.45782135 7-10-11 109.96286182 7-10-12 112.70788990 7-10-19 111.45782004 8- 7- 9 106.80005153 8- 7-10 109.68176935 9- 7-10 108.12720819 10-12-13 110.18720333 10-12-14 110.46971975 10-12-15 110.02690628 10-19-20 111.25587750 11-10-12 110.37052614 11-10-19 101.27490252 12-10-19 110.49342894 13-12-14 108.79409524 13-12-15 108.69987117 14-12-15 108.61748672 16-17-18 102.45242116 17-18-20 164.33569286 18-20-19 102.45240883 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 525.97267416 Eigenvalues of metric 1 0.524E-04 0.532E-04 0.149E-03 0.162E-03 0.211E-03 0.233E-03 0.371E-03 0.378E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8035.500 MB (compressed) written to integral file ( 39.6%) Node minimum: 1104.937 MB, node maximum: 1183.580 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 2533620123. AND WROTE 284345389. INTEGRALS IN 818 RECORDS. CPU TIME: 26.13 SEC, REAL TIME: 33.12 SEC SORT2 READ 1996366033. AND WROTE 2330089245. INTEGRALS IN 31122 RECORDS. CPU TIME: 4.20 SEC, REAL TIME: 6.26 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 * 46.73 40.57 2.36 3.22 0.10 0.34 REAL TIME * 59.43 SEC DISK USED * 31.94 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> = 0.999957 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999953 <13.1|13.1> = 0.999953 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999940 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999904 <20.1|20.1> = 0.999912 <21.1|21.1> = 0.999911 <22.1|22.1> = 0.999894 <23.1|23.1> = 0.999883 <24.1|24.1> = 0.999885 <25.1|25.1> = 0.999892 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999897 <28.1|28.1> = 0.999919 <29.1|29.1> = 0.999928 <30.1|30.1> = 0.999905 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999879 <33.1|33.1> = 0.999862 <34.1|34.1> = 0.999831 <35.1|35.1> = 0.999836 <36.1|36.1> = 0.999858 <37.1|37.1> = 0.999843 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 -495.00468978 1402.944684 0.00000 -1.75316 -0.14778 0 start 2 0.000D+00 0.298D-02 -495.05309702 1403.665401 0.00000 -1.70123 -0.11263 1 diag,B 3 0.805D-02 0.463D-03 -495.05602694 1403.265193 0.00000 -1.70132 -0.10962 2 diag,B 4 0.209D-02 0.100D-03 -495.05633196 1403.250450 0.00000 -1.72327 -0.10921 3 diag,B 5 0.519D-03 0.319D-04 -495.05636996 1403.172567 0.00000 -1.73435 -0.10838 4 diag,B 6 0.165D-03 0.113D-04 -495.05637450 1403.174658 0.00000 -1.73970 -0.11010 5 diag,B 7 0.647D-04 0.428D-05 -495.05637548 1403.174429 0.00000 -1.74182 -0.10930 6 diag,B 8 0.254D-04 0.273D-05 -495.05637604 1403.174697 0.00000 -1.74297 -0.10933 7 orth 9 0.149D-04 0.156D-05 -495.05637639 1403.175209 0.00000 -1.74357 -0.10910 8 diag,B 10 0.605D-05 0.111D-05 -495.05637663 1403.175084 0.00000 -1.74398 -0.10891 9 diag,B 11 0.554D-05 0.622D-06 -495.05637672 1403.174957 0.00000 -1.74423 -0.10882 9 diag,B 12 0.354D-05 0.300D-06 -495.05637674 1403.174933 0.00000 -1.74427 -0.10880 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.056376735608 Nuclear energy 525.97267416 One-electron energy -1722.61651735 Two-electron energy 701.58746645 Virial quotient -1.00111839 !RHF STATE 1.1 Dipole moment -0.00000430 -1.74426720 -0.10880171 Dipole moment /Debye -0.00001093 -4.43319463 -0.27652825 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.646191 -20.646190 -20.643690 -20.643688 -11.303740 -11.303731 -11.243072 -11.228396 -11.228395 -1.536359 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.507142 -1.229151 -1.175597 -1.080563 -1.018500 -0.956988 -0.836580 -0.822291 -0.740781 -0.729293 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.688874 -0.678814 -0.654839 -0.621108 -0.598070 -0.592885 -0.578746 -0.567282 -0.551815 -0.551103 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.513404 -0.508741 -0.473186 -0.471834 -0.469268 -0.452414 -0.456129 0.042267 0.048544 HOMO 37.1 -0.456129 = -12.4119eV LUMO 38.1 0.042267 = 1.1502eV LUMO-HOMO 0.498397 = 13.5621eV ********************************************************************************************************************************** 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 * 88.74 42.01 40.57 2.36 3.22 0.10 0.34 REAL TIME * 103.51 SEC DISK USED * 32.10 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: 206.34 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 8.70 sec Construction of ABS: Pseudo-inverse stability 2.97E-10 Smallest eigenvalue of S 2.93E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.98E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.93E-05 (threshold= 2.93E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.81E-10 Smallest eigenvalue of S 1.84E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.84E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.84E-06 (threshold= 1.84E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.10 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.54 sec TOTAL ALPHA BETA Singles Contributions MO -0.008588167 -0.004192437 -0.004395730 Singles Contributions CABS -0.021784410 -0.011041661 -0.010742749 Pure DF-RHF relaxation -0.021618080 CPU time for singles 4.04 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 174.08 sec CPU time for F12 matrices 111.29 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 1.51529026 -2.06542367 -497.14341849 -2.0870E+00 5.09E-01 4.84 1 1 1 0 0 2 1.51384309 -2.06260444 -497.14059925 2.8192E-03 1.38E-04 30.98 0 0 0 1 1 3 1.51418671 -2.06295060 -497.14094541 -3.4616E-04 5.07E-07 61.27 0 0 0 2 2 4 1.51419120 -2.06295151 -497.14094632 -9.1249E-07 1.52E-09 94.98 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.51745107 -2.07349166 -497.15148648 -1.0541E-02 4.78E-04 124.91 1 1 1 1 1 6 1.51744734 -2.07349201 -497.15148682 -3.4577E-07 1.17E-08 158.69 1 1 1 2 2 7 1.51744755 -2.07349190 -497.15148671 1.0827E-07 8.55E-12 196.60 1 1 1 3 3 CPU time for iterative RMP2-F12 196.60 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349842230 -0.304617251 -0.023838639 -0.021386340 RMP2-F12/3*C(FIX) -0.339301838 -0.297135343 -0.022264193 -0.019902303 RMP2-F12/3*C(DX) -0.344006510 -0.301705123 -0.022350156 -0.019951231 RMP2-F12/3*C(FIX,DX) -0.379598155 -0.335863763 -0.023213812 -0.020520580 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.715061502 -1.273199315 -0.215111713 -0.226750473 RMP2-F12/3C(FIX) -2.064903731 -1.577816566 -0.238950352 -0.248136813 RMP2-F12/3*C(FIX) -2.054363340 -1.570334658 -0.237375906 -0.246652776 RMP2-F12/3*C(DX) -2.059068012 -1.574904439 -0.237461869 -0.246701704 RMP2-F12/3*C(FIX,DX) -2.094659656 -1.609063078 -0.238325525 -0.247271053 Reference energy -495.056376735610 CABS relaxation correction to RHF -0.021618079914 New reference energy -495.077994815524 RMP2-F12 singles (MO) energy -0.008588167367 RMP2-F12 pair energy -2.064903731332 RMP2-F12 correlation energy -2.073491898699 RMP2-F12/3C(FIX) energy -497.151486714222 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.50835976 -1.71783738 -496.77421411 -1.71783738 -0.00538908 0.42D-04 0.21D-02 1 1 749.26 2 1.51332915 -1.72361841 -496.77999515 -0.00578104 -0.00000732 0.28D-06 0.36D-05 2 2 782.70 3 1.51345849 -1.72369490 -496.78007163 -0.00007648 -0.00000003 0.62D-08 0.13D-07 3 3 809.85 4 1.51345963 -1.72369435 -496.78007109 0.00000054 0.00000000 0.20D-09 0.37D-10 4 4 853.34 Norm of t1 vector: 0.06645639 S-energy: -0.00733753 T1 diagnostic: 0.00027432 Norm of t2 vector: 0.71347262 P-energy: -1.71635682 Alpha-Beta: -1.27532764 Alpha-Alpha: -0.21518443 Beta-Beta: -0.22584475 Spin contamination 0.00000000 Reference energy -495.077994815526 RHF-RMP2 correlation energy -1.723694351176 !RHF-RMP2 energy -496.801689166702 (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 1.48854953 -1.66802524 -496.72440198 -1.66802524 -0.05282625 0.11D-01 0.93D-02 0 0 1801.28 2 1.52911615 -1.71298192 -496.76935866 -0.04495668 -0.00495495 0.61D-03 0.15D-02 1 1 2777.67 3 1.54539151 -1.71897116 -496.77534790 -0.00598924 -0.00103021 0.76D-03 0.14D-03 2 2 3707.07 4 1.55928724 -1.72552320 -496.78189994 -0.00655204 -0.00020924 0.17D-03 0.31D-04 3 3 4666.39 5 1.56737993 -1.72652275 -496.78289949 -0.00099955 -0.00006794 0.80D-04 0.48D-05 4 4 5606.31 6 1.57297231 -1.72690328 -496.78328001 -0.00038053 -0.00001614 0.13D-04 0.26D-05 5 5 6486.40 7 1.57652333 -1.72722517 -496.78360191 -0.00032189 -0.00000208 0.18D-05 0.29D-06 6 6 7436.14 8 1.57707637 -1.72722881 -496.78360554 -0.00000364 -0.00000057 0.45D-06 0.95D-07 6 2 8331.89 9 1.57734730 -1.72726353 -496.78364026 -0.00003472 -0.00000024 0.26D-06 0.24D-07 6 1 9266.83 10 1.57734965 -1.72725725 -496.78363399 0.00000627 -0.00000011 0.13D-06 0.13D-07 6 4 10197.56 11 1.57748219 -1.72726527 -496.78364201 -0.00000802 -0.00000005 0.57D-07 0.58D-08 6 3 11076.08 12 1.57745762 -1.72726283 -496.78363957 0.00000244 -0.00000002 0.19D-07 0.29D-08 6 6 12017.08 13 1.57751778 -1.72726297 -496.78363971 -0.00000014 0.00000000 0.24D-08 0.56D-09 6 5 12917.74 Norm of t1 vector: 0.21785405 S-energy: -0.00686601 T1 diagnostic: 0.01988833 D1 diagnostic: 0.11846303 Norm of t2 vector: 0.72805041 P-energy: -1.72039696 Alpha-Beta: -1.32752615 Alpha-Alpha: -0.19138430 Beta-Beta: -0.20148652 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 15 1 1 -0.10302191 21 1 1 0.05630455 24 1 1 0.06689494 26 1 1 -0.08162821 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.056376735613 CABS relaxation correction to RHF -0.021618079914 New reference energy -495.077994815526 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006866012451 RCCSD-F12a pair energy -2.058407623643 RCCSD-F12a correlation energy -2.065273636095 Triples (T) contribution -0.076643845797 Total correlation energy -2.141917481892 RHF-RCCSD-F12a energy -497.143268451621 RHF-RCCSD[T]-F12a energy -497.223660133521 RHF-RCCSD-T-F12a energy -497.218748294183 !RHF-RCCSD(T)-F12a energy -497.219912297419 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 (13 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 * 33411.24 33322.49 42.01 40.57 2.36 3.22 0.10 0.34 REAL TIME * 37474.03 SEC DISK USED * 142.65 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.21991230 -495.05637674 -494.92339117 -488.67885115 ********************************************************************************************************************************** Variable memory released