Primary working directories : /scratch/8115495 Secondary working directories : /scratch/8115495 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-via-16ooh-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 id : kiku Nodes nprocs node119.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=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -2.074868092 0.6722952605 1.2098637063 H -1.9256105125 -0.0581407719 2.0044281058 H -1.8752397532 1.666387589 1.6058658984 H -3.1126922387 0.6256934048 0.8824113311 C -1.1372202661 0.3973414647 0.0418928639 H -1.2848996203 1.1426820042 -0.7440068495 C 0.3038546379 0.4232390431 0.4443108523 H -1.2280531899 -0.9040422644 -2.2904710434 C 0.9516879306 -0.6575777682 1.2424206179 H 0.1888805009 -1.3820938368 1.527777804 H 1.3593885454 -0.2346569651 2.1660145139 C 2.0775214166 -1.3587789175 0.4750693342 H 2.8511297875 -0.6439097908 0.1920564323 H 2.544725606 -2.1228910891 1.0954177754 H 1.6907642766 -1.8357074622 -0.4245824696 O -1.5376526489 -0.8875886342 -0.4379087003 O -0.7200761208 -1.2423042934 -1.5451402229 H 1.713410088 0.7479489266 -1.6338988903 O 1.0608083659 1.4295460625 0.0404616491 O 1.1304452869 1.4953750383 -1.4555397088 } 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= 0.19 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node119.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 11:20:24 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 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 -3.920932453 1.270453922 2.286311061 2 H 1.00 -3.638876504 -0.109870136 3.787820170 3 H 1.00 -3.543689564 3.149016172 3.034646752 4 H 1.00 -5.882135863 1.182389177 1.667515751 5 C 6.00 -2.149034854 0.750866549 0.079166040 6 H 1.00 -2.428108389 2.159356043 -1.405969185 7 C 6.00 0.574202049 0.799805880 0.839625828 8 H 1.00 -2.320684204 -1.708392291 -4.328362984 9 C 6.00 1.798429551 -1.242641892 2.347834708 10 H 1.00 0.356932418 -2.611778839 2.887081639 11 H 1.00 2.568872057 -0.443437399 4.093174228 12 C 6.00 3.925946510 -2.567720027 0.897750935 13 H 1.00 5.387854464 -1.216813158 0.362934059 14 H 1.00 4.808834475 -4.011682765 2.070039595 15 H 1.00 3.195081436 -3.468984361 -0.802344588 16 O 8.00 -2.905742392 -1.677299436 -0.827527514 17 O 8.00 -1.360746662 -2.347614886 -2.919891856 18 H 1.00 3.237875817 1.413418632 -3.087621429 19 O 8.00 2.004637289 2.701450550 0.076461436 20 O 8.00 2.136231999 2.825849286 -2.750571423 Bond lengths in Bohr (Angstrom) 1-2 2.058975392 1-3 2.057015953 1-4 2.058393026 1-5 2.877686794 5-6 2.065756842 ( 1.089562852) ( 1.088525961) ( 1.089254677) ( 1.522806266) ( 1.093151440) 5- 7 2.827846067 5-16 2.700127691 7- 9 2.818691168 7-19 2.498963249 8-17 1.820405595 ( 1.496431689) ( 1.428846036) ( 1.491587125) ( 1.322394398) ( 0.963317152) 9-10 2.059911944 9-11 2.068458246 9-12 2.895669770 12-13 2.061104880 12-14 2.058829826 ( 1.090058454) ( 1.094580962) ( 1.532322447) ( 1.090689728) ( 1.089485821) 12-15 2.058340580 16-17 2.685949208 18-20 1.822685426 19-20 2.832826680 ( 1.089226923) ( 1.421343105) ( 0.964523587) ( 1.499067316) Bond angles 1- 5- 6 110.18896690 1- 5- 7 112.55547459 1- 5-16 104.32152007 2- 1- 3 108.77258946 2-1-4 108.72743724 2-1-5 110.72797751 3-1-4 108.85477582 3-1-5 109.32937680 4- 1- 5 110.38749259 5- 7- 9 123.34019871 5- 7-19 118.83444959 5-16-17 108.95411929 6- 5- 7 108.15756599 6- 5-16 109.50431944 7- 5-16 112.07046841 7- 9-10 108.52721656 7- 9-11 109.46863256 7- 9-12 112.50362222 7-19-20 111.39374654 8-17-16 102.22611782 9- 7-19 117.78810368 9-12-13 110.55710522 9-12-14 110.54081644 9-12-15 110.67730765 10- 9-11 107.25176471 10- 9-12 109.94337141 11- 9-12 109.00762355 13-12-14 107.65415023 13-12-15 108.93621284 14-12-15 108.38908023 18-20-19 100.28757818 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.80813712 Eigenvalues of metric 1 0.202E+00 0.209E+00 0.242E+00 0.253E+00 0.303E+00 0.330E+00 0.350E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 71.8%) 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 1406268. AND WROTE 167114. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1161210. 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 * 0.51 0.39 REAL TIME * 0.99 SEC DISK USED * 33.86 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 -488.52223513 1384.029980 -0.27722 -0.46610 0.16927 0 start 2 0.000D+00 0.856D-02 -488.62866392 1380.071941 -0.07830 -0.14452 -0.26691 1 diag,B 3 0.143D-01 0.264D-02 -488.64336920 1378.512532 -0.07876 -0.14565 -0.21043 2 diag,B 4 0.456D-02 0.985D-03 -488.64727102 1378.110922 -0.08011 -0.12987 -0.18680 3 diag,B 5 0.235D-02 0.408D-03 -488.64838379 1378.102209 -0.08656 -0.13120 -0.17237 4 diag,B 6 0.125D-02 0.170D-03 -488.64860033 1378.100358 -0.09247 -0.13818 -0.16371 5 diag,B 7 0.622D-03 0.595D-04 -488.64862319 1378.093697 -0.09449 -0.14170 -0.16153 6 fixocc 8 0.193D-03 0.226D-04 -488.64862683 1378.095322 -0.09483 -0.14251 -0.16086 7 diag,B 9 0.891D-04 0.842D-05 -488.64862729 1378.095969 -0.09473 -0.14260 -0.16110 8 diag,B 10 0.305D-04 0.390D-05 -488.64862739 1378.095744 -0.09463 -0.14258 -0.16123 9 orth 11 0.175D-04 0.108D-05 -488.64862740 1378.095665 -0.09461 -0.14255 -0.16127 9 diag,B 12 0.402D-05 0.391D-06 -488.64862740 1378.095677 -0.09461 -0.14255 -0.16126 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.648627397604 Nuclear energy 510.80813712 One-electron energy -1688.50460277 Two-electron energy 689.04783825 Virial quotient -1.00874255 !RHF STATE 1.1 Dipole moment -0.09461070 -0.14254521 -0.16125954 Dipole moment /Debye -0.24046065 -0.36229005 -0.40985401 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.328999 -20.321554 -20.316314 -20.313084 -11.112021 -11.060022 -11.055843 -11.052456 -11.042087 -1.411339 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.396664 -1.186266 -1.152081 -1.009419 -0.971337 -0.866120 -0.817177 -0.703389 -0.651802 -0.623918 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.586752 -0.578162 -0.567929 -0.559212 -0.539944 -0.509589 -0.502942 -0.501386 -0.483719 -0.468766 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.455760 -0.433217 -0.397705 -0.384391 -0.368692 -0.331203 -0.286413 0.396466 0.462846 HOMO 37.1 -0.286413 = -7.7937eV LUMO 38.1 0.396466 = 10.7884eV LUMO-HOMO 0.682880 = 18.5821eV ********************************************************************************************************************************** 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 * 0.66 0.15 0.39 REAL TIME * 1.30 SEC DISK USED * 98.26 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 -3.920932453 1.270453922 2.286311061 2 H 1.00 -3.638876504 -0.109870136 3.787820170 3 H 1.00 -3.543689564 3.149016172 3.034646752 4 H 1.00 -5.882135863 1.182389177 1.667515751 5 C 6.00 -2.149034854 0.750866549 0.079166040 6 H 1.00 -2.428108389 2.159356043 -1.405969185 7 C 6.00 0.574202049 0.799805880 0.839625828 8 H 1.00 -2.320684204 -1.708392291 -4.328362984 9 C 6.00 1.798429551 -1.242641892 2.347834708 10 H 1.00 0.356932418 -2.611778839 2.887081639 11 H 1.00 2.568872057 -0.443437399 4.093174228 12 C 6.00 3.925946510 -2.567720027 0.897750935 13 H 1.00 5.387854464 -1.216813158 0.362934059 14 H 1.00 4.808834475 -4.011682765 2.070039595 15 H 1.00 3.195081436 -3.468984361 -0.802344588 16 O 8.00 -2.905742392 -1.677299436 -0.827527514 17 O 8.00 -1.360746662 -2.347614886 -2.919891856 18 H 1.00 3.237875817 1.413418632 -3.087621429 19 O 8.00 2.004637289 2.701450550 0.076461436 20 O 8.00 2.136231999 2.825849286 -2.750571423 Bond lengths in Bohr (Angstrom) 1-2 2.058975392 1-3 2.057015953 1-4 2.058393026 1-5 2.877686794 5-6 2.065756842 ( 1.089562852) ( 1.088525961) ( 1.089254677) ( 1.522806266) ( 1.093151440) 5- 7 2.827846067 5-16 2.700127691 7- 9 2.818691168 7-19 2.498963249 8-17 1.820405595 ( 1.496431689) ( 1.428846036) ( 1.491587125) ( 1.322394398) ( 0.963317152) 9-10 2.059911944 9-11 2.068458246 9-12 2.895669770 12-13 2.061104880 12-14 2.058829826 ( 1.090058454) ( 1.094580962) ( 1.532322447) ( 1.090689728) ( 1.089485821) 12-15 2.058340580 16-17 2.685949208 18-20 1.822685426 19-20 2.832826680 ( 1.089226923) ( 1.421343105) ( 0.964523587) ( 1.499067316) Bond angles 1- 5- 6 110.18896690 1- 5- 7 112.55547459 1- 5-16 104.32152007 2- 1- 3 108.77258946 2-1-4 108.72743724 2-1-5 110.72797751 3-1-4 108.85477582 3-1-5 109.32937680 4- 1- 5 110.38749259 5- 7- 9 123.34019871 5- 7-19 118.83444959 5-16-17 108.95411929 6- 5- 7 108.15756599 6- 5-16 109.50431944 7- 5-16 112.07046841 7- 9-10 108.52721656 7- 9-11 109.46863256 7- 9-12 112.50362222 7-19-20 111.39374654 8-17-16 102.22611782 9- 7-19 117.78810368 9-12-13 110.55710522 9-12-14 110.54081644 9-12-15 110.67730765 10- 9-11 107.25176471 10- 9-12 109.94337141 11- 9-12 109.00762355 13-12-14 107.65415023 13-12-15 108.93621284 14-12-15 108.38908023 18-20-19 100.28757818 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.80813712 Eigenvalues of metric 1 0.197E-02 0.256E-02 0.420E-02 0.563E-02 0.685E-02 0.102E-01 0.126E-01 0.143E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 477.626 MB (compressed) written to integral file ( 44.3%) Node minimum: 66.585 MB, node maximum: 70.517 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 134898154. AND WROTE 17101050. INTEGRALS IN 49 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 3.35 SEC SORT2 READ 119829317. AND WROTE 135655156. INTEGRALS IN 1778 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.51 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.39 4.72 0.15 0.39 REAL TIME * 7.44 SEC DISK USED * 1.96 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999665 <11.1|11.1> = 0.999706 <12.1|12.1> = 0.999629 <13.1|13.1> = 0.999619 <14.1|14.1> = 0.999835 <15.1|15.1> = 0.999786 <16.1|16.1> = 0.999716 <17.1|17.1> = 0.999668 <18.1|18.1> = 0.998951 <19.1|19.1> = 0.998199 <20.1|20.1> = 0.998422 <21.1|21.1> = 0.998227 <22.1|22.1> = 0.998701 <23.1|23.1> = 0.998840 <24.1|24.1> = 0.998091 <25.1|25.1> = 0.998067 <26.1|26.1> = 0.998490 <27.1|27.1> = 0.998176 <28.1|28.1> = 0.998282 <29.1|29.1> = 0.998769 <30.1|30.1> = 0.997713 <31.1|31.1> = 0.999072 <32.1|32.1> = 0.997162 <33.1|33.1> = 0.996078 <34.1|34.1> = 0.996160 <35.1|35.1> = 0.995897 <36.1|36.1> = 0.996433 <37.1|37.1> = 0.998182 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 -494.29347602 1385.089316 -0.10105 -0.12996 -0.14167 0 start 2 0.000D+00 0.128D-01 -494.88972379 1372.996562 -0.09271 -0.11715 -0.09251 1 diag,B 3 0.213D-01 0.292D-02 -494.94588491 1374.617932 -0.14065 -0.17211 -0.09873 2 diag,B 4 0.659D-02 0.108D-02 -494.95647321 1374.025495 -0.14437 -0.19781 -0.16527 3 diag,B 5 0.252D-02 0.396D-03 -494.95867500 1374.121420 -0.15439 -0.21079 -0.16219 4 diag,B 6 0.108D-02 0.138D-03 -494.95896182 1374.185779 -0.15753 -0.21194 -0.17685 5 diag,B 7 0.438D-03 0.415D-04 -494.95898560 1374.180627 -0.15731 -0.21113 -0.17480 6 diag,B 8 0.109D-03 0.163D-04 -494.95899056 1374.184506 -0.15788 -0.21001 -0.17512 7 orth 9 0.483D-04 0.614D-05 -494.95899143 1374.187218 -0.15786 -0.20931 -0.17493 8 diag,B 10 0.166D-04 0.267D-05 -494.95899164 1374.186667 -0.15797 -0.20911 -0.17484 9 diag,B 11 0.761D-05 0.121D-05 -494.95899168 1374.186622 -0.15799 -0.20899 -0.17480 9 diag,B 12 0.389D-05 0.494D-06 -494.95899169 1374.186686 -0.15800 -0.20900 -0.17481 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.958991687032 Nuclear energy 510.80813712 One-electron energy -1692.86047201 Two-electron energy 687.09334320 Virial quotient -1.00036843 !RHF STATE 1.1 Dipole moment -0.15799677 -0.20900416 -0.17481119 Dipole moment /Debye -0.40156143 -0.53120080 -0.44429662 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.636078 -20.629081 -20.625095 -20.623862 -11.295254 -11.272100 -11.234527 -11.232593 -11.224017 -1.492231 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.477052 -1.266079 -1.232390 -1.056484 -1.019745 -0.913457 -0.859750 -0.776720 -0.740927 -0.699815 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.679668 -0.648376 -0.636383 -0.623910 -0.616511 -0.597616 -0.551394 -0.543357 -0.539747 -0.521150 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.510096 -0.501488 -0.493644 -0.487504 -0.479404 -0.432550 -0.333703 0.167973 0.184073 HOMO 37.1 -0.333703 = -9.0805eV LUMO 38.1 0.167973 = 4.5708eV LUMO-HOMO 0.501676 = 13.6513eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.11 2.72 4.72 0.15 0.39 REAL TIME * 10.43 SEC DISK USED * 2.00 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.920932453 1.270453922 2.286311061 2 H 1.00 -3.638876504 -0.109870136 3.787820170 3 H 1.00 -3.543689564 3.149016172 3.034646752 4 H 1.00 -5.882135863 1.182389177 1.667515751 5 C 6.00 -2.149034854 0.750866549 0.079166040 6 H 1.00 -2.428108389 2.159356043 -1.405969185 7 C 6.00 0.574202049 0.799805880 0.839625828 8 H 1.00 -2.320684204 -1.708392291 -4.328362984 9 C 6.00 1.798429551 -1.242641892 2.347834708 10 H 1.00 0.356932418 -2.611778839 2.887081639 11 H 1.00 2.568872057 -0.443437399 4.093174228 12 C 6.00 3.925946510 -2.567720027 0.897750935 13 H 1.00 5.387854464 -1.216813158 0.362934059 14 H 1.00 4.808834475 -4.011682765 2.070039595 15 H 1.00 3.195081436 -3.468984361 -0.802344588 16 O 8.00 -2.905742392 -1.677299436 -0.827527514 17 O 8.00 -1.360746662 -2.347614886 -2.919891856 18 H 1.00 3.237875817 1.413418632 -3.087621429 19 O 8.00 2.004637289 2.701450550 0.076461436 20 O 8.00 2.136231999 2.825849286 -2.750571423 Bond lengths in Bohr (Angstrom) 1-2 2.058975392 1-3 2.057015953 1-4 2.058393026 1-5 2.877686794 5-6 2.065756842 ( 1.089562852) ( 1.088525961) ( 1.089254677) ( 1.522806266) ( 1.093151440) 5- 7 2.827846067 5-16 2.700127691 7- 9 2.818691168 7-19 2.498963249 8-17 1.820405595 ( 1.496431689) ( 1.428846036) ( 1.491587125) ( 1.322394398) ( 0.963317152) 9-10 2.059911944 9-11 2.068458246 9-12 2.895669770 12-13 2.061104880 12-14 2.058829826 ( 1.090058454) ( 1.094580962) ( 1.532322447) ( 1.090689728) ( 1.089485821) 12-15 2.058340580 16-17 2.685949208 18-20 1.822685426 19-20 2.832826680 ( 1.089226923) ( 1.421343105) ( 0.964523587) ( 1.499067316) Bond angles 1- 5- 6 110.18896690 1- 5- 7 112.55547459 1- 5-16 104.32152007 2- 1- 3 108.77258946 2-1-4 108.72743724 2-1-5 110.72797751 3-1-4 108.85477582 3-1-5 109.32937680 4- 1- 5 110.38749259 5- 7- 9 123.34019871 5- 7-19 118.83444959 5-16-17 108.95411929 6- 5- 7 108.15756599 6- 5-16 109.50431944 7- 5-16 112.07046841 7- 9-10 108.52721656 7- 9-11 109.46863256 7- 9-12 112.50362222 7-19-20 111.39374654 8-17-16 102.22611782 9- 7-19 117.78810368 9-12-13 110.55710522 9-12-14 110.54081644 9-12-15 110.67730765 10- 9-11 107.25176471 10- 9-12 109.94337141 11- 9-12 109.00762355 13-12-14 107.65415023 13-12-15 108.93621284 14-12-15 108.38908023 18-20-19 100.28757818 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 510.80813712 Eigenvalues of metric 1 0.473E-04 0.782E-04 0.102E-03 0.194E-03 0.227E-03 0.311E-03 0.343E-03 0.392E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9120.776 MB (compressed) written to integral file ( 45.0%) Node minimum: 1279.263 MB, node maximum: 1328.284 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 2533963707. AND WROTE 296120283. INTEGRALS IN 851 RECORDS. CPU TIME: 42.85 SEC, REAL TIME: 60.85 SEC SORT2 READ 2069744141. AND WROTE 2330089245. INTEGRALS IN 34209 RECORDS. CPU TIME: 4.85 SEC, REAL TIME: 7.64 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 * 69.20 61.08 2.72 4.72 0.15 0.39 REAL TIME * 93.75 SEC DISK USED * 33.91 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> = 0.999959 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999945 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999942 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999942 <17.1|17.1> = 0.999951 <18.1|18.1> = 0.999913 <19.1|19.1> = 0.999898 <20.1|20.1> = 0.999898 <21.1|21.1> = 0.999917 <22.1|22.1> = 0.999889 <23.1|23.1> = 0.999888 <24.1|24.1> = 0.999906 <25.1|25.1> = 0.999890 <26.1|26.1> = 0.999915 <27.1|27.1> = 0.999914 <28.1|28.1> = 0.999912 <29.1|29.1> = 0.999897 <30.1|30.1> = 0.999877 <31.1|31.1> = 0.999866 <32.1|32.1> = 0.999866 <33.1|33.1> = 0.999878 <34.1|34.1> = 0.999870 <35.1|35.1> = 0.999838 <36.1|36.1> = 0.999841 <37.1|37.1> = 0.999850 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 -495.04117283 1374.196505 -0.15729 -0.20772 -0.17053 0 start 2 0.000D+00 0.303D-02 -495.09304186 1374.648374 -0.16205 -0.20477 -0.13414 1 diag,B 3 0.851D-02 0.483D-03 -495.09656858 1374.238075 -0.16497 -0.20323 -0.11490 2 diag,B 4 0.231D-02 0.111D-03 -495.09697103 1374.191637 -0.16875 -0.20273 -0.09567 3 diag,B 5 0.645D-03 0.337D-04 -495.09701406 1374.119640 -0.17033 -0.20410 -0.08890 4 diag,B 6 0.177D-03 0.121D-04 -495.09701956 1374.123449 -0.17125 -0.20442 -0.08560 5 diag,B 7 0.686D-04 0.433D-05 -495.09702030 1374.123996 -0.17170 -0.20460 -0.08430 6 diag,B 8 0.234D-04 0.185D-05 -495.09702044 1374.124114 -0.17185 -0.20463 -0.08395 7 orth 9 0.734D-05 0.739D-06 -495.09702046 1374.124381 -0.17194 -0.20461 -0.08377 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.097020464837 Nuclear energy 510.80813712 One-electron energy -1692.96734797 Two-electron energy 687.06219038 Virial quotient -1.00105537 !RHF STATE 1.1 Dipole moment -0.17193845 -0.20461256 -0.08376965 Dipole moment /Debye -0.43699531 -0.52003919 -0.21290726 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.638924 -20.630437 -20.627369 -20.627047 -11.296379 -11.275016 -11.231868 -11.227300 -11.218269 -1.493747 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.478752 -1.268185 -1.234141 -1.057501 -1.020829 -0.914689 -0.861148 -0.780153 -0.745320 -0.704181 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.683188 -0.652500 -0.640809 -0.627855 -0.620795 -0.600989 -0.554236 -0.545970 -0.543065 -0.524233 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514126 -0.505349 -0.497071 -0.490906 -0.483872 -0.436788 -0.337088 0.048209 0.052315 HOMO 37.1 -0.337088 = -9.1726eV LUMO 38.1 0.048209 = 1.3118eV LUMO-HOMO 0.385296 = 10.4844eV ********************************************************************************************************************************** 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 * 108.82 39.63 61.08 2.72 4.72 0.15 0.39 REAL TIME * 136.02 SEC DISK USED * 34.06 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 266.47 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 14.61 sec Construction of ABS: Pseudo-inverse stability 1.66E-10 Smallest eigenvalue of S 2.23E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.47E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.23E-05 (threshold= 2.23E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.56E-10 Smallest eigenvalue of S 2.10E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.10E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.10E-06 (threshold= 2.10E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.50 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.23 sec TOTAL ALPHA BETA Singles Contributions MO -0.003502263 -0.001775155 -0.001727108 Singles Contributions CABS -0.021980520 -0.011036190 -0.010944330 Pure DF-RHF relaxation -0.021885089 CPU time for singles 5.80 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 280.60 sec CPU time for F12 matrices 230.76 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 1.48695101 -2.01426879 -497.13317435 -2.0362E+00 4.84E-01 9.36 1 1 1 0 0 2 1.48655053 -2.01356569 -497.13247125 7.0310E-04 1.58E-04 42.67 0 0 0 1 1 3 1.48687438 -2.01390933 -497.13281488 -3.4363E-04 9.40E-07 114.56 0 0 0 2 2 4 1.48687876 -2.01391103 -497.13281658 -1.7045E-06 5.61E-09 197.44 0 0 0 3 3 5 1.48687944 -2.01391104 -497.13281659 -9.9846E-09 4.22E-11 287.30 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48996338 -2.02397305 -497.14287861 -1.0062E-02 4.55E-04 336.42 1 1 1 1 1 7 1.48995947 -2.02397258 -497.14287814 4.6830E-07 1.70E-08 415.51 1 1 1 2 2 8 1.48995982 -2.02397275 -497.14287831 -1.6695E-07 3.53E-11 488.37 1 1 1 3 3 CPU time for iterative RMP2-F12 488.37 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349090658 -0.304446657 -0.023481940 -0.021162061 RMP2-F12/3*C(FIX) -0.339028947 -0.297332472 -0.021932873 -0.019763602 RMP2-F12/3*C(DX) -0.343663720 -0.301837384 -0.022005196 -0.019821140 RMP2-F12/3*C(FIX,DX) -0.379075591 -0.335862739 -0.022654649 -0.020558203 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.671379831 -1.248216794 -0.218868035 -0.204295002 RMP2-F12/3C(FIX) -2.020470489 -1.552663450 -0.242349975 -0.225457063 RMP2-F12/3*C(FIX) -2.010408778 -1.545549266 -0.240800908 -0.224058604 RMP2-F12/3*C(DX) -2.015043551 -1.550054178 -0.240873231 -0.224116142 RMP2-F12/3*C(FIX,DX) -2.050455422 -1.584079532 -0.241522684 -0.224853206 Reference energy -495.097020464843 CABS relaxation correction to RHF -0.021885088945 New reference energy -495.118905553787 RMP2-F12 singles (MO) energy -0.003502263191 RMP2-F12 pair energy -2.020470488594 RMP2-F12 correlation energy -2.023972751785 RMP2-F12/3C(FIX) energy -497.142878305573 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48155780 -1.66917127 -496.76619173 -1.66917127 -0.00543659 0.21D-04 0.20D-02 1 1 1382.73 2 1.48632909 -1.67499887 -496.77201934 -0.00582760 -0.00000720 0.51D-06 0.32D-05 2 2 1437.82 3 1.48644925 -1.67507865 -496.77209912 -0.00007978 -0.00000003 0.13D-07 0.11D-07 3 3 1500.28 4 1.48645072 -1.67507861 -496.77209907 0.00000004 0.00000000 0.24D-09 0.51D-10 4 4 1572.32 Norm of t1 vector: 0.04102862 S-energy: -0.00289495 T1 diagnostic: 0.00033863 Norm of t2 vector: 0.69625238 P-energy: -1.67218366 Alpha-Beta: -1.24980951 Alpha-Alpha: -0.21853635 Beta-Beta: -0.20383780 Spin contamination 0.00000000 Reference energy -495.118905553789 RHF-RMP2 correlation energy -1.675078608028 !RHF-RMP2 energy -496.793984161817 (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 1.47636376 -1.64048165 -496.73750211 -1.64048165 -0.04720943 0.86D-02 0.82D-02 1 1 3105.14 2 1.51517900 -1.68188467 -496.77890514 -0.04140302 -0.00428520 0.51D-03 0.13D-02 2 2 4475.93 3 1.53379867 -1.69151277 -496.78853323 -0.00962809 -0.00056754 0.33D-03 0.99D-04 3 3 7741.33 4 1.54323429 -1.69495175 -496.79197221 -0.00343898 -0.00013455 0.91D-04 0.25D-04 4 4 9667.80 5 1.54814014 -1.69555888 -496.79257935 -0.00060713 -0.00005185 0.49D-04 0.61D-05 5 5 11429.00 6 1.55238980 -1.69593658 -496.79295705 -0.00037770 -0.00001507 0.12D-04 0.25D-05 6 6 12777.34 7 1.55518491 -1.69613193 -496.79315239 -0.00019534 -0.00000367 0.23D-05 0.72D-06 6 2 14345.56 8 1.55610926 -1.69620357 -496.79322403 -0.00007164 -0.00000077 0.51D-06 0.14D-06 6 1 16017.47 9 1.55648695 -1.69622913 -496.79324960 -0.00002557 -0.00000019 0.12D-06 0.33D-07 6 3 17968.51 10 1.55646568 -1.69621654 -496.79323701 0.00001259 -0.00000005 0.26D-07 0.89D-08 6 5 21175.30 11 1.55652060 -1.69621504 -496.79323550 0.00000151 -0.00000001 0.55D-08 0.18D-08 6 4 22491.81 12 1.55653314 -1.69621360 -496.79323406 0.00000144 0.00000000 0.19D-08 0.46D-09 6 6 24742.46 Norm of t1 vector: 0.18632435 S-energy: -0.00373113 T1 diagnostic: 0.01684681 D1 diagnostic: 0.07464253 Norm of t2 vector: 0.72236859 P-energy: -1.69248247 Alpha-Beta: -1.31346555 Alpha-Alpha: -0.19669980 Beta-Beta: -0.18231712 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.097020464844 CABS relaxation correction to RHF -0.021885088945 New reference energy -495.118905553789 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003731128253 RCCSD-F12a pair energy -2.030231360095 RCCSD-F12a correlation energy -2.033962488348 Triples (T) contribution -0.069766787820 Total correlation energy -2.103729276168 RHF-RCCSD-F12a energy -497.152868042137 RHF-RCCSD[T]-F12a energy -497.225646481658 RHF-RCCSD-T-F12a energy -497.221549570022 !RHF-RCCSD(T)-F12a energy -497.222634829957 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (12 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 * 60621.16 60512.32 39.63 61.08 2.72 4.72 0.15 0.39 REAL TIME * 78994.25 SEC DISK USED * 144.62 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.22263483 -495.09702046 -494.95899169 -488.64862740 ********************************************************************************************************************************** Variable memory released