Primary working directories : /scratch/8072715 Secondary working directories : /scratch/8072715 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-via-16ooh-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-via-16ooh-14/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 node148.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 1.7026112103 -0.4229688158 -1.6003881759 H 1.3609129477 -1.4387014047 -1.7929516485 H 1.3335453403 0.2290945668 -2.3915402017 H 2.7910654414 -0.4106188668 -1.6280396919 C 1.2112388071 0.0794288062 -0.2636222695 H 1.5966681557 1.0755726606 -0.0446054286 C -0.3270373518 0.1204683814 -0.0677711472 H -0.0862394713 -0.0260854443 1.2323356369 C -1.1268368552 -1.0604952406 -0.5481880147 H -0.5451036548 -1.9507584271 -0.3075230736 H -1.2068121874 -1.0150941456 -1.6388174104 C -2.5136258757 -1.1534239433 0.0791084461 H -3.1231165773 -0.2871814593 -0.1726604955 H -3.0302262323 -2.0443348543 -0.2747871077 H -2.4398193342 -1.2168079941 1.1651353167 O 1.6019701173 -0.8254119475 0.7525235413 O 0.9291927203 -0.3799305572 1.8885798136 H -0.839637156 2.5756174654 0.9092533943 O -0.9853508099 1.2701839173 -0.4228019418 O -0.3331052341 2.4193143029 0.1041574585 } 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= 0.13 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/node148.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:53:38 ********************************************************************************************************************************** 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 3.217468896 -0.799295224 -3.024295356 2 H 1.00 2.571752760 -2.718751640 -3.388187583 3 H 1.00 2.520035477 0.432925989 -4.519356013 4 H 1.00 5.274349299 -0.775957203 -3.076549149 5 C 6.00 2.288909625 0.150098691 -0.498173891 6 H 1.00 3.017265537 2.032537763 -0.084292044 7 C 6.00 -0.618011030 0.227652248 -0.128068908 8 H 1.00 -0.162968982 -0.049294346 2.328776856 9 C 6.00 -2.129413051 -2.004045568 -1.035925216 10 H 1.00 -1.030096621 -3.686399176 -0.581134388 11 H 1.00 -2.280544526 -1.918249933 -3.096916085 12 C 6.00 -4.750064502 -2.179655366 0.149493298 13 H 1.00 -5.901835008 -0.542694308 -0.326281050 14 H 1.00 -5.726297695 -3.863232996 -0.519272378 15 H 1.00 -4.610590352 -2.299433863 2.201786655 16 O 8.00 3.027284792 -1.559802526 1.422063401 17 O 8.00 1.755919765 -0.717964702 3.568898625 18 H 1.00 -1.586684275 4.867211629 1.718239899 19 O 8.00 -1.862043174 2.400299740 -0.798979878 20 O 8.00 -0.629477665 4.571841458 0.196829071 Bond lengths in Bohr (Angstrom) 1-2 2.057590779 1-3 2.059123323 1-4 2.057676388 1-5 2.853920248 5-6 2.060431358 ( 1.088830146) ( 1.089641133) ( 1.088875448) ( 1.510229551) ( 1.090333315) 5- 7 2.931412620 5-16 2.675120804 7- 8 2.513931938 7- 9 2.844119247 7-19 2.591936463 ( 1.551236748) ( 1.415612961) ( 1.330315486) ( 1.505043085) ( 1.371593704) 8-17 2.380578936 9-10 2.060496293 9-11 2.068304855 9-12 2.881643608 12-13 2.057323026 ( 1.259748117) ( 1.090367677) ( 1.094499791) ( 1.524900122) ( 1.088688457) 12-14 2.057841687 12-15 2.060511575 16-17 2.633241622 18-20 1.821586929 19-20 2.688205094 ( 1.088962921) ( 1.090375764) ( 1.393451452) ( 0.963942287) ( 1.422536869) Bond angles 1- 5- 6 111.51288933 1- 5- 7 116.30814131 1- 5-16 109.44652458 2- 1- 3 108.87750135 2-1-4 108.65019167 2-1-5 111.39309463 3-1-4 108.26109152 3-1-5 109.47510191 4- 1- 5 110.11719974 5- 7- 8 86.61629555 5- 7- 9 117.76930319 5- 7-19 117.73923222 5-16-17 104.33617159 6- 5- 7 107.51838104 6- 5-16 110.01163551 7- 5-16 101.53651891 7- 8-17 133.31040965 7- 9-10 106.66012395 7- 9-11 108.92664585 7- 9-12 113.56506713 7-19-20 111.17238280 8- 7- 9 108.76596217 8- 7-19 115.60652406 8-17-16 93.11082275 9- 7-19 108.66621269 9-12-13 111.43913034 9-12-14 110.34055076 9-12-15 110.59207901 10- 9-11 107.02515349 10- 9-12 110.16012982 11- 9-12 110.24223385 13-12-14 108.07265272 13-12-15 108.32970084 14-12-15 107.95326718 18-20-19 101.50428137 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 513.79210191 Eigenvalues of metric 1 0.200E+00 0.211E+00 0.239E+00 0.257E+00 0.303E+00 0.336E+00 0.352E+00 0.357E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 73.1%) Node minimum: 1.049 MB, node maximum: 1.049 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 1406236. AND WROTE 163927. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.06 SEC SORT2 READ 1147374. 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 * 0.41 0.30 REAL TIME * 0.80 SEC DISK USED * 33.80 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 -488.51587848 1386.671739 -1.32251 0.59761 -1.19525 0 start 2 0.000D+00 0.763D-02 -488.60004119 1384.937025 -0.73901 0.37023 -0.35251 1 diag,B 3 0.127D-01 0.250D-02 -488.61316529 1383.606042 -0.67965 0.29573 -0.33300 2 diag,B 4 0.428D-02 0.112D-02 -488.61943158 1383.189936 -0.58707 0.21174 -0.23639 3 diag,B 5 0.289D-02 0.681D-03 -488.62330523 1383.108194 -0.53424 0.15475 -0.19945 4 diag,B 6 0.224D-02 0.528D-03 -488.62749710 1383.046363 -0.45203 0.09332 -0.14295 5 diag,B 7 0.333D-02 0.375D-03 -488.62900199 1383.039784 -0.40363 0.07493 -0.09329 6 fixocc 8 0.156D-02 0.280D-03 -488.63034174 1382.977031 -0.33030 0.04282 -0.04055 7 diag,B 9 0.266D-02 0.155D-03 -488.63048291 1383.020818 -0.31335 0.03935 -0.01190 8 diag,B 10 0.583D-03 0.836D-04 -488.63055803 1383.004495 -0.29699 0.03204 -0.00232 9 orth 11 0.520D-03 0.534D-04 -488.63058947 1383.009696 -0.29300 0.02961 0.00110 9 diag,B 12 0.195D-03 0.462D-04 -488.63062157 1383.009148 -0.28888 0.02778 0.00422 9 diag,B 13 0.214D-03 0.410D-04 -488.63067308 1383.012615 -0.28586 0.02649 0.00723 9 diag,B 14 0.366D-03 0.360D-04 -488.63074938 1383.016634 -0.27746 0.02381 0.01724 9 diag,B 15 0.691D-03 0.284D-04 -488.63080693 1383.016588 -0.26695 0.01947 0.02740 9 diag,B 16 0.819D-03 0.185D-04 -488.63082799 1383.018475 -0.25992 0.01621 0.03354 9 diag,B 17 0.633D-03 0.841D-05 -488.63083045 1383.019390 -0.25716 0.01490 0.03597 9 diag,B 18 0.217D-03 0.354D-05 -488.63083073 1383.019828 -0.25600 0.01425 0.03692 9 diag,B 19 0.898D-04 0.108D-05 -488.63083073 1383.019962 -0.25596 0.01424 0.03707 9 diag,B 20 0.464D-05 0.478D-06 -488.63083073 1383.019848 -0.25596 0.01425 0.03704 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.630830734140 Nuclear energy 513.79210191 One-electron energy -1693.93285650 Two-electron energy 691.50992385 Virial quotient -1.00879610 !RHF STATE 1.1 Dipole moment -0.25596451 0.01424921 0.03703606 Dipole moment /Debye -0.65055429 0.03621551 0.09413011 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.347034 -20.338504 -20.330872 -20.327323 -11.110483 -11.090423 -11.059010 -11.052909 -11.044460 -1.438867 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.421955 -1.172586 -1.122979 -1.014096 -0.970874 -0.885054 -0.821705 -0.714256 -0.656209 -0.638131 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.607314 -0.582687 -0.576533 -0.563478 -0.536865 -0.519312 -0.509637 -0.486092 -0.478912 -0.461864 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.456141 -0.440441 -0.419450 -0.384949 -0.352920 -0.328376 -0.387550 0.449231 0.465327 HOMO 37.1 -0.387550 = -10.5458eV LUMO 38.1 0.449231 = 12.2242eV LUMO-HOMO 0.836781 = 22.7700eV ********************************************************************************************************************************** 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 * 0.54 0.12 0.30 REAL TIME * 1.17 SEC DISK USED * 98.20 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 3.217468896 -0.799295224 -3.024295356 2 H 1.00 2.571752760 -2.718751640 -3.388187583 3 H 1.00 2.520035477 0.432925989 -4.519356013 4 H 1.00 5.274349299 -0.775957203 -3.076549149 5 C 6.00 2.288909625 0.150098691 -0.498173891 6 H 1.00 3.017265537 2.032537763 -0.084292044 7 C 6.00 -0.618011030 0.227652248 -0.128068908 8 H 1.00 -0.162968982 -0.049294346 2.328776856 9 C 6.00 -2.129413051 -2.004045568 -1.035925216 10 H 1.00 -1.030096621 -3.686399176 -0.581134388 11 H 1.00 -2.280544526 -1.918249933 -3.096916085 12 C 6.00 -4.750064502 -2.179655366 0.149493298 13 H 1.00 -5.901835008 -0.542694308 -0.326281050 14 H 1.00 -5.726297695 -3.863232996 -0.519272378 15 H 1.00 -4.610590352 -2.299433863 2.201786655 16 O 8.00 3.027284792 -1.559802526 1.422063401 17 O 8.00 1.755919765 -0.717964702 3.568898625 18 H 1.00 -1.586684275 4.867211629 1.718239899 19 O 8.00 -1.862043174 2.400299740 -0.798979878 20 O 8.00 -0.629477665 4.571841458 0.196829071 Bond lengths in Bohr (Angstrom) 1-2 2.057590779 1-3 2.059123323 1-4 2.057676388 1-5 2.853920248 5-6 2.060431358 ( 1.088830146) ( 1.089641133) ( 1.088875448) ( 1.510229551) ( 1.090333315) 5- 7 2.931412620 5-16 2.675120804 7- 8 2.513931938 7- 9 2.844119247 7-19 2.591936463 ( 1.551236748) ( 1.415612961) ( 1.330315486) ( 1.505043085) ( 1.371593704) 8-17 2.380578936 9-10 2.060496293 9-11 2.068304855 9-12 2.881643608 12-13 2.057323026 ( 1.259748117) ( 1.090367677) ( 1.094499791) ( 1.524900122) ( 1.088688457) 12-14 2.057841687 12-15 2.060511575 16-17 2.633241622 18-20 1.821586929 19-20 2.688205094 ( 1.088962921) ( 1.090375764) ( 1.393451452) ( 0.963942287) ( 1.422536869) Bond angles 1- 5- 6 111.51288933 1- 5- 7 116.30814131 1- 5-16 109.44652458 2- 1- 3 108.87750135 2-1-4 108.65019167 2-1-5 111.39309463 3-1-4 108.26109152 3-1-5 109.47510191 4- 1- 5 110.11719974 5- 7- 8 86.61629555 5- 7- 9 117.76930319 5- 7-19 117.73923222 5-16-17 104.33617159 6- 5- 7 107.51838104 6- 5-16 110.01163551 7- 5-16 101.53651891 7- 8-17 133.31040965 7- 9-10 106.66012395 7- 9-11 108.92664585 7- 9-12 113.56506713 7-19-20 111.17238280 8- 7- 9 108.76596217 8- 7-19 115.60652406 8-17-16 93.11082275 9- 7-19 108.66621269 9-12-13 111.43913034 9-12-14 110.34055076 9-12-15 110.59207901 10- 9-11 107.02515349 10- 9-12 110.16012982 11- 9-12 110.24223385 13-12-14 108.07265272 13-12-15 108.32970084 14-12-15 107.95326718 18-20-19 101.50428137 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 513.79210191 Eigenvalues of metric 1 0.180E-02 0.281E-02 0.423E-02 0.472E-02 0.713E-02 0.101E-01 0.127E-01 0.138E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 476.316 MB (compressed) written to integral file ( 44.2%) Node minimum: 66.060 MB, node maximum: 71.303 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 134800548. AND WROTE 16998077. INTEGRALS IN 49 RECORDS. CPU TIME: 1.77 SEC, REAL TIME: 2.19 SEC SORT2 READ 119142006. AND WROTE 135655156. INTEGRALS IN 1799 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.55 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 * 4.33 3.79 0.12 0.30 REAL TIME * 5.87 SEC DISK USED * 1.95 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> = 0.999839 < 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> = 0.999634 <11.1|11.1> = 0.999699 <12.1|12.1> = 0.999612 <13.1|13.1> = 0.999553 <14.1|14.1> = 0.999828 <15.1|15.1> = 0.999792 <16.1|16.1> = 0.999694 <17.1|17.1> = 0.999651 <18.1|18.1> = 0.999160 <19.1|19.1> = 0.998305 <20.1|20.1> = 0.997763 <21.1|21.1> = 0.998631 <22.1|22.1> = 0.998872 <23.1|23.1> = 0.998473 <24.1|24.1> = 0.997852 <25.1|25.1> = 0.997805 <26.1|26.1> = 0.998602 <27.1|27.1> = 0.998622 <28.1|28.1> = 0.998192 <29.1|29.1> = 0.998544 <30.1|30.1> = 0.998000 <31.1|31.1> = 0.998267 <32.1|32.1> = 0.997463 <33.1|33.1> = 0.997231 <34.1|34.1> = 0.995928 <35.1|35.1> = 0.996723 <36.1|36.1> = 0.996210 <37.1|37.1> = 0.995960 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 -494.27692770 1390.022494 -0.24247 0.01237 0.01566 0 start 2 0.000D+00 0.126D-01 -494.84135402 1378.291446 -0.18381 0.00918 -0.04486 1 diag,B 3 0.210D-01 0.277D-02 -494.89062749 1379.206504 -0.32396 0.05492 -0.17328 2 diag,B 4 0.641D-02 0.100D-02 -494.89967989 1378.784526 -0.34346 0.08517 -0.16674 3 diag,B 5 0.235D-02 0.369D-03 -494.90196598 1378.745565 -0.38804 0.10925 -0.22855 4 diag,B 6 0.996D-03 0.171D-03 -494.90268518 1378.820689 -0.41183 0.12603 -0.24570 5 diag,B 7 0.481D-03 0.894D-04 -494.90306507 1378.803605 -0.43333 0.13487 -0.27235 6 diag,B 8 0.218D-03 0.781D-04 -494.90345976 1378.805898 -0.45848 0.14498 -0.29611 7 orth 9 0.223D-03 0.675D-04 -494.90412164 1378.810616 -0.50766 0.16155 -0.34299 8 diag,B 10 0.424D-03 0.551D-04 -494.90499527 1378.802030 -0.59437 0.19050 -0.42035 9 diag,B 11 0.756D-03 0.399D-04 -494.90520584 1378.805566 -0.62046 0.19819 -0.44210 9 diag,B 12 0.246D-03 0.330D-04 -494.90561768 1378.810318 -0.70210 0.22399 -0.51029 9 diag,B 13 0.805D-03 0.299D-04 -494.90563254 1378.813845 -0.70445 0.22460 -0.51223 9 diag,B 14 0.648D-04 0.129D-04 -494.90566671 1378.816579 -0.72795 0.23190 -0.53192 9 diag,B 15 0.243D-03 0.976D-05 -494.90566973 1378.819050 -0.73223 0.23336 -0.53560 9 diag,B 16 0.379D-04 0.461D-05 -494.90567067 1378.818746 -0.73414 0.23404 -0.53732 9 diag,B 17 0.185D-04 0.431D-05 -494.90567153 1378.819478 -0.73619 0.23477 -0.53899 9 diag,B 18 0.177D-04 0.329D-05 -494.90567228 1378.819715 -0.73747 0.23536 -0.54013 9 orth 19 0.140D-04 0.183D-05 -494.90567267 1378.820086 -0.73830 0.23582 -0.54084 9 diag,B 20 0.139D-04 0.103D-05 -494.90567280 1378.820185 -0.73979 0.23636 -0.54214 9 diag,B 21 0.149D-04 0.716D-06 -494.90567282 1378.820269 -0.73988 0.23644 -0.54228 9 diag,B 22 0.425D-05 0.212D-06 -494.90567282 1378.820246 -0.73989 0.23645 -0.54233 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.905672823674 Nuclear energy 513.79210191 One-electron energy -1698.10789794 Two-electron energy 689.41012320 Virial quotient -1.00032808 !RHF STATE 1.1 Dipole moment -0.73989373 0.23644602 -0.54232544 Dipole moment /Debye -1.88049910 0.60094647 -1.37836349 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.657668 -20.649976 -20.621453 -20.616131 -11.322926 -11.299412 -11.248794 -11.236950 -11.233047 -1.525565 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.492023 -1.270883 -1.182360 -1.073484 -1.021719 -0.940195 -0.870548 -0.791364 -0.739815 -0.734407 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.678310 -0.660324 -0.646406 -0.633017 -0.604454 -0.595438 -0.557663 -0.555605 -0.541493 -0.528605 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526663 -0.509352 -0.500477 -0.489080 -0.468271 -0.422489 -0.394906 0.168692 0.179556 HOMO 37.1 -0.394906 = -10.7459eV LUMO 38.1 0.168692 = 4.5903eV LUMO-HOMO 0.563598 = 15.3363eV ********************************************************************************************************************************** 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 * 8.67 4.33 3.79 0.12 0.30 REAL TIME * 10.61 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 3.217468896 -0.799295224 -3.024295356 2 H 1.00 2.571752760 -2.718751640 -3.388187583 3 H 1.00 2.520035477 0.432925989 -4.519356013 4 H 1.00 5.274349299 -0.775957203 -3.076549149 5 C 6.00 2.288909625 0.150098691 -0.498173891 6 H 1.00 3.017265537 2.032537763 -0.084292044 7 C 6.00 -0.618011030 0.227652248 -0.128068908 8 H 1.00 -0.162968982 -0.049294346 2.328776856 9 C 6.00 -2.129413051 -2.004045568 -1.035925216 10 H 1.00 -1.030096621 -3.686399176 -0.581134388 11 H 1.00 -2.280544526 -1.918249933 -3.096916085 12 C 6.00 -4.750064502 -2.179655366 0.149493298 13 H 1.00 -5.901835008 -0.542694308 -0.326281050 14 H 1.00 -5.726297695 -3.863232996 -0.519272378 15 H 1.00 -4.610590352 -2.299433863 2.201786655 16 O 8.00 3.027284792 -1.559802526 1.422063401 17 O 8.00 1.755919765 -0.717964702 3.568898625 18 H 1.00 -1.586684275 4.867211629 1.718239899 19 O 8.00 -1.862043174 2.400299740 -0.798979878 20 O 8.00 -0.629477665 4.571841458 0.196829071 Bond lengths in Bohr (Angstrom) 1-2 2.057590779 1-3 2.059123323 1-4 2.057676388 1-5 2.853920248 5-6 2.060431358 ( 1.088830146) ( 1.089641133) ( 1.088875448) ( 1.510229551) ( 1.090333315) 5- 7 2.931412620 5-16 2.675120804 7- 8 2.513931938 7- 9 2.844119247 7-19 2.591936463 ( 1.551236748) ( 1.415612961) ( 1.330315486) ( 1.505043085) ( 1.371593704) 8-17 2.380578936 9-10 2.060496293 9-11 2.068304855 9-12 2.881643608 12-13 2.057323026 ( 1.259748117) ( 1.090367677) ( 1.094499791) ( 1.524900122) ( 1.088688457) 12-14 2.057841687 12-15 2.060511575 16-17 2.633241622 18-20 1.821586929 19-20 2.688205094 ( 1.088962921) ( 1.090375764) ( 1.393451452) ( 0.963942287) ( 1.422536869) Bond angles 1- 5- 6 111.51288933 1- 5- 7 116.30814131 1- 5-16 109.44652458 2- 1- 3 108.87750135 2-1-4 108.65019167 2-1-5 111.39309463 3-1-4 108.26109152 3-1-5 109.47510191 4- 1- 5 110.11719974 5- 7- 8 86.61629555 5- 7- 9 117.76930319 5- 7-19 117.73923222 5-16-17 104.33617159 6- 5- 7 107.51838104 6- 5-16 110.01163551 7- 5-16 101.53651891 7- 8-17 133.31040965 7- 9-10 106.66012395 7- 9-11 108.92664585 7- 9-12 113.56506713 7-19-20 111.17238280 8- 7- 9 108.76596217 8- 7-19 115.60652406 8-17-16 93.11082275 9- 7-19 108.66621269 9-12-13 111.43913034 9-12-14 110.34055076 9-12-15 110.59207901 10- 9-11 107.02515349 10- 9-12 110.16012982 11- 9-12 110.24223385 13-12-14 108.07265272 13-12-15 108.32970084 14-12-15 107.95326718 18-20-19 101.50428137 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 513.79210191 Eigenvalues of metric 1 0.318E-04 0.736E-04 0.980E-04 0.182E-03 0.230E-03 0.275E-03 0.316E-03 0.386E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9094.562 MB (compressed) written to integral file ( 44.9%) Node minimum: 1263.796 MB, node maximum: 1345.847 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 2533965435. AND WROTE 295515434. INTEGRALS IN 852 RECORDS. CPU TIME: 30.76 SEC, REAL TIME: 39.37 SEC SORT2 READ 2064599473. AND WROTE 2330089245. INTEGRALS IN 35021 RECORDS. CPU TIME: 6.18 SEC, REAL TIME: 12.74 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 * 57.29 48.63 4.33 3.79 0.12 0.30 REAL TIME * 75.49 SEC DISK USED * 33.83 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> = 0.999959 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999945 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999944 <17.1|17.1> = 0.999949 <18.1|18.1> = 0.999911 <19.1|19.1> = 0.999895 <20.1|20.1> = 0.999920 <21.1|21.1> = 0.999898 <22.1|22.1> = 0.999888 <23.1|23.1> = 0.999894 <24.1|24.1> = 0.999916 <25.1|25.1> = 0.999917 <26.1|26.1> = 0.999884 <27.1|27.1> = 0.999900 <28.1|28.1> = 0.999906 <29.1|29.1> = 0.999890 <30.1|30.1> = 0.999877 <31.1|31.1> = 0.999879 <32.1|32.1> = 0.999881 <33.1|33.1> = 0.999875 <34.1|34.1> = 0.999859 <35.1|35.1> = 0.999862 <36.1|36.1> = 0.999821 <37.1|37.1> = 0.999841 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 -494.98734383 1378.830416 -0.73892 0.23388 -0.54460 0 start 2 0.000D+00 0.301D-02 -495.03831252 1379.394432 -0.71431 0.21923 -0.55955 1 diag,B 3 0.824D-02 0.478D-03 -495.04171990 1378.988374 -0.71883 0.21230 -0.57039 2 diag,B 4 0.221D-02 0.110D-03 -495.04211926 1378.924433 -0.72498 0.20504 -0.58398 3 diag,B 5 0.582D-03 0.339D-04 -495.04216950 1378.850716 -0.73201 0.20230 -0.59552 4 diag,B 6 0.167D-03 0.146D-04 -495.04217990 1378.852001 -0.73509 0.20157 -0.59882 5 diag,B 7 0.629D-04 0.794D-05 -495.04218663 1378.852606 -0.73839 0.20161 -0.60332 6 diag,B 8 0.317D-04 0.706D-05 -495.04219337 1378.852754 -0.74158 0.20238 -0.60656 7 orth 9 0.201D-04 0.613D-05 -495.04220446 1378.853442 -0.74722 0.20425 -0.61212 8 diag,B 10 0.300D-04 0.524D-05 -495.04222223 1378.853144 -0.75963 0.20899 -0.62380 9 diag,B 11 0.618D-04 0.350D-05 -495.04223058 1378.852685 -0.77034 0.21318 -0.63360 9 diag,B 12 0.529D-04 0.194D-05 -495.04223212 1378.853354 -0.77482 0.21512 -0.63736 9 diag,B 13 0.218D-04 0.115D-05 -495.04223253 1378.853447 -0.77702 0.21610 -0.63921 9 diag,B 14 0.115D-04 0.703D-06 -495.04223264 1378.853539 -0.77752 0.21630 -0.63956 9 diag,B 15 0.378D-05 0.499D-06 -495.04223269 1378.853536 -0.77761 0.21631 -0.63963 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.042232689757 Nuclear energy 513.79210191 One-electron energy -1698.26110259 Two-electron energy 689.42676799 Virial quotient -1.00111111 !RHF STATE 1.1 Dipole moment -0.77760540 0.21631491 -0.63963383 Dipole moment /Debye -1.97634633 0.54978165 -1.62568055 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662099 -20.652118 -20.619159 -20.617144 -11.327263 -11.300815 -11.246382 -11.231680 -11.227466 -1.527334 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.489303 -1.273137 -1.180726 -1.074645 -1.022386 -0.941362 -0.871944 -0.794730 -0.744242 -0.736924 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.681771 -0.663628 -0.648961 -0.635729 -0.607228 -0.598724 -0.560674 -0.558017 -0.544752 -0.532139 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.529897 -0.512704 -0.503703 -0.491266 -0.472788 -0.423780 -0.394324 0.047211 0.047633 HOMO 37.1 -0.394324 = -10.7301eV LUMO 38.1 0.047211 = 1.2847eV LUMO-HOMO 0.441535 = 12.0148eV ********************************************************************************************************************************** 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 * 124.34 67.05 48.63 4.33 3.79 0.12 0.30 REAL TIME * 150.59 SEC DISK USED * 33.99 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: 399.91 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 9.23 sec Construction of ABS: Pseudo-inverse stability 1.43E-10 Smallest eigenvalue of S 1.77E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.20E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.77E-05 (threshold= 1.77E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.71E-10 Smallest eigenvalue of S 1.86E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.86E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.86E-06 (threshold= 1.86E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.39 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.83 sec TOTAL ALPHA BETA Singles Contributions MO -0.007061445 -0.003488252 -0.003573193 Singles Contributions CABS -0.022019559 -0.011199451 -0.010820108 Pure DF-RHF relaxation -0.021885925 CPU time for singles 5.23 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 207.26 sec CPU time for F12 matrices 157.70 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 1.50510122 -2.04617161 -497.11029022 -2.0681E+00 5.00E-01 8.43 1 1 1 0 0 2 1.50410468 -2.04432653 -497.10844514 1.8451E-03 1.45E-04 43.02 0 0 0 1 1 3 1.50444328 -2.04466848 -497.10878709 -3.4195E-04 6.87E-07 84.11 0 0 0 2 2 4 1.50444930 -2.04466972 -497.10878833 -1.2401E-06 2.81E-09 129.16 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50761528 -2.05498677 -497.11910538 -1.0318E-02 4.67E-04 169.03 1 1 1 1 1 6 1.50761229 -2.05498691 -497.11910553 -1.4681E-07 1.43E-08 216.91 1 1 1 2 2 7 1.50761252 -2.05498689 -497.11910550 2.4113E-08 1.44E-11 264.82 1 1 1 3 3 CPU time for iterative RMP2-F12 264.82 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350088257 -0.305031132 -0.023630883 -0.021426242 RMP2-F12/3*C(FIX) -0.339771088 -0.297720887 -0.022070439 -0.019979762 RMP2-F12/3*C(DX) -0.344311464 -0.302155781 -0.022129697 -0.020025986 RMP2-F12/3*C(FIX,DX) -0.379854148 -0.336288045 -0.022886084 -0.020680019 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.697837186 -1.263935553 -0.218428473 -0.215473161 RMP2-F12/3C(FIX) -2.047925443 -1.568966685 -0.242059355 -0.236899403 RMP2-F12/3*C(FIX) -2.037608274 -1.561656440 -0.240498912 -0.235452923 RMP2-F12/3*C(DX) -2.042148651 -1.566091334 -0.240558170 -0.235499147 RMP2-F12/3*C(FIX,DX) -2.077691334 -1.600223597 -0.241314557 -0.236153180 Reference energy -495.042232689756 CABS relaxation correction to RHF -0.021885925192 New reference energy -495.064118614948 RMP2-F12 singles (MO) energy -0.007061445041 RMP2-F12 pair energy -2.047925443309 RMP2-F12 correlation energy -2.054986888350 RMP2-F12/3C(FIX) energy -497.119105503298 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49874681 -1.69909300 -496.74132569 -1.69909300 -0.00541658 0.44D-04 0.20D-02 1 1 1130.34 2 1.50363099 -1.70489933 -496.74713202 -0.00580633 -0.00000716 0.52D-06 0.32D-05 2 2 1192.50 3 1.50375631 -1.70497658 -496.74720927 -0.00007725 -0.00000003 0.14D-07 0.12D-07 3 3 1255.86 4 1.50375764 -1.70497612 -496.74720881 0.00000046 0.00000000 0.45D-09 0.37D-10 4 4 1319.76 Norm of t1 vector: 0.06145693 S-energy: -0.00598029 T1 diagnostic: 0.00030307 Norm of t2 vector: 0.70709312 P-energy: -1.69899584 Alpha-Beta: -1.26590750 Alpha-Alpha: -0.21825081 Beta-Beta: -0.21483753 Spin contamination 0.00000000 Reference energy -495.064118614950 RHF-RMP2 correlation energy -1.704976121565 !RHF-RMP2 energy -496.769094736515 (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 1.48388031 -1.65827486 -496.70050755 -1.65827486 -0.04958568 0.94D-02 0.87D-02 0 0 3176.62 2 1.52163589 -1.70021300 -496.74244569 -0.04193814 -0.00449777 0.45D-03 0.14D-02 1 1 5144.91 3 1.53680038 -1.70743184 -496.74966453 -0.00721885 -0.00078662 0.45D-03 0.13D-03 2 2 7094.14 4 1.54721793 -1.71320639 -496.75543908 -0.00577454 -0.00012647 0.81D-04 0.25D-04 3 3 9017.13 5 1.55149328 -1.71375224 -496.75598493 -0.00054585 -0.00004693 0.54D-04 0.38D-05 4 4 10897.21 6 1.55412357 -1.71392668 -496.75615937 -0.00017445 -0.00002088 0.22D-04 0.26D-05 5 5 12845.74 7 1.55723700 -1.71418566 -496.75641835 -0.00025898 -0.00000780 0.87D-05 0.87D-06 6 6 14811.73 8 1.55881544 -1.71420419 -496.75643688 -0.00001852 -0.00000378 0.41D-05 0.44D-06 6 2 16686.91 9 1.56014949 -1.71430522 -496.75653791 -0.00010103 -0.00000171 0.17D-05 0.20D-06 6 1 18707.50 10 1.56100548 -1.71433040 -496.75656309 -0.00002518 -0.00000058 0.54D-06 0.78D-07 6 3 20408.24 11 1.56153531 -1.71433899 -496.75657168 -0.00000859 -0.00000017 0.14D-06 0.26D-07 6 4 22312.28 12 1.56165145 -1.71433255 -496.75656524 0.00000644 -0.00000004 0.27D-07 0.84D-08 6 5 24287.52 13 1.56171312 -1.71432575 -496.75655844 0.00000679 -0.00000001 0.82D-08 0.25D-08 6 6 26115.76 14 1.56171662 -1.71432245 -496.75655514 0.00000330 0.00000000 0.21D-08 0.45D-09 6 2 28100.13 15 1.56169845 -1.71432147 -496.75655416 0.00000098 0.00000000 0.66D-09 0.20D-09 6 3 29826.63 Norm of t1 vector: 0.19107747 S-energy: -0.00596746 T1 diagnostic: 0.01721824 D1 diagnostic: 0.09152651 Norm of t2 vector: 0.72469846 P-energy: -1.70835401 Alpha-Beta: -1.32238188 Alpha-Alpha: -0.19437878 Beta-Beta: -0.19159336 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 20 1 1 -0.05306518 27 1 1 -0.09939968 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.042232689757 CABS relaxation correction to RHF -0.021885925192 New reference energy -495.064118614950 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005967461849 RCCSD-F12a pair energy -2.046804605026 RCCSD-F12a correlation energy -2.052772066875 Triples (T) contribution -0.073583298210 Total correlation energy -2.126355365085 RHF-RCCSD-F12a energy -497.116890681825 RHF-RCCSD[T]-F12a energy -497.193850504471 RHF-RCCSD-T-F12a energy -497.189156543819 !RHF-RCCSD(T)-F12a energy -497.190473980035 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 59528.17 59403.82 67.05 48.63 4.33 3.79 0.12 0.30 REAL TIME * 65755.79 SEC DISK USED * 144.53 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 -497.19047398 -495.04223269 -494.90567282 -488.63083073 ********************************************************************************************************************************** Variable memory released