Primary working directories : /scratch/8072713 Secondary working directories : /scratch/8072713 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-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 node146.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 0.3851120769 0.0581707791 1.9719836637 H -0.5568994964 0.494304877 2.3122694888 H 0.3680047034 -1.010829859 2.175212986 H 1.1976976963 0.5141272326 2.5341987394 C 0.5788671591 0.271467649 0.500421967 H 1.5941186696 -0.4703668586 0.0788180885 C -0.3099074595 -0.5534977819 -0.4698489146 C -1.772343525 -0.6951891086 -0.1006388504 H -1.8574001851 -1.1265845356 0.8977901746 H -2.2198604595 -1.4109541739 -0.7920988755 C -2.5133861263 0.6350620584 -0.1768373161 H -2.4389108419 1.0682935683 -1.1746756776 H -3.5689057277 0.4989625143 0.0529269922 H -2.107915153 1.3626153808 0.5266198452 O 0.7150083434 1.6196553319 0.2780262757 O 0.9622214187 1.8910818491 -1.0955572423 H 1.9233917378 1.9631238314 -1.108457304 H -0.194596818 -0.1247894301 -1.466815115 O 0.3130071013 -1.8227631808 -0.4103593345 O 1.6707118858 -1.5515701435 -0.5667905912 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.02 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.20 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/node146.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:52:53 ********************************************************************************************************************************** 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 9 Library entry O P STO-3G selected for orbital group 9 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 0.727756355 0.109926841 3.726509060 2 H 1.00 -1.052387531 0.934100843 4.369556076 3 H 1.00 0.695428105 -1.910191599 4.110556821 4 H 1.00 2.263320634 0.971559666 4.788941580 5 C 6.00 1.093900397 0.512999510 0.945660468 6 H 1.00 3.012447707 -0.888864544 0.148944601 7 C 6.00 -0.585640225 -1.045959222 -0.887885772 8 C 6.00 -3.349243873 -1.313717025 -0.190179865 9 H 1.00 -3.509977666 -2.128936236 1.696577553 10 H 1.00 -4.194928318 -2.666316973 -1.496849944 11 C 6.00 -4.749611441 1.200093367 -0.334174097 12 H 1.00 -4.608873550 2.018782272 -2.219815324 13 H 1.00 -6.744254414 0.942902502 0.100017520 14 H 1.00 -3.983382347 2.574969892 0.995167283 15 O 8.00 1.351169951 3.060705005 0.525393518 16 O 8.00 1.818334959 3.573626787 -2.070303149 17 H 1.00 3.634683628 3.709766403 -2.094680733 18 H 1.00 -0.367734692 -0.235817847 -2.771878853 19 O 8.00 0.591497699 -3.444523214 -0.775466758 20 O 8.00 3.157187909 -2.932042645 -1.071078991 Bond lengths in Bohr (Angstrom) 1-2 2.064384776 1-3 2.056554476 1-4 2.056485264 1-5 2.833663341 5-6 2.506152983 ( 1.092425374) ( 1.088281758) ( 1.088245132) ( 1.499510058) ( 1.326199041) 5- 7 2.934808485 5-15 2.594921043 6-20 2.384110745 7- 8 2.862864457 7-18 2.062338914 ( 1.553033763) ( 1.373173075) ( 1.261617070) ( 1.514962623) ( 1.091342751) 7-19 2.674210341 8- 9 2.061618605 8-10 2.062060982 8-11 2.881146707 11-12 2.060510013 ( 1.415131165) ( 1.090961579) ( 1.091195675) ( 1.524637173) ( 1.090374938) 11-13 2.057491213 11-14 2.060228383 15-16 2.686814674 16-17 1.821606639 19-20 2.633019024 ( 1.088777458) ( 1.090225905) ( 1.421801090) ( 0.963952717) ( 1.393333658) Bond angles 1- 5- 6 109.34940716 1- 5- 7 117.62019256 1- 5-15 108.14396089 2- 1- 3 108.68932324 2-1-4 108.40208808 2-1-5 111.11999450 3-1-4 109.07596618 3-1-5 108.96667199 4- 1- 5 110.54337637 5- 6-20 133.51427145 5- 7- 8 116.73490580 5- 7-18 107.55348226 5- 7-19 101.43584410 5-15-16 111.16980469 6- 5- 7 86.69533791 6- 5-15 114.94867661 6-20-19 92.87700726 7- 5-15 118.49516339 7- 8- 9 109.58977053 7- 8-10 107.62671628 7- 8-11 112.04962894 7-19-20 104.45574425 8- 7-18 111.18435325 8- 7-19 109.31655218 8-11-12 111.05135547 8-11-13 110.58439973 8-11-14 111.66892798 9- 8-10 106.77250373 9- 8-11 110.66209239 10- 8-11 109.95671536 12-11-13 107.99913339 12-11-14 107.45323019 13-11-14 107.92721393 15-16-17 101.57013385 18- 7-19 110.13474587 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 516.44314722 Eigenvalues of metric 1 0.201E+00 0.211E+00 0.235E+00 0.261E+00 0.301E+00 0.337E+00 0.354E+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 8.126 MB (compressed) written to integral file ( 67.7%) Node minimum: 0.786 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 1404849. AND WROTE 167368. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.09 SEC SORT2 READ 1158601. AND WROTE 1274406. INTEGRALS IN 21 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 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 * 0.42 0.28 REAL TIME * 1.33 SEC DISK USED * 33.90 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 -488.51572876 1392.076324 -0.39383 1.63043 0.80945 0 start 2 0.000D+00 0.768D-02 -488.60064960 1390.229181 -0.01125 0.82486 0.28423 1 diag,B 3 0.129D-01 0.249D-02 -488.61365160 1388.913378 -0.00805 0.72259 0.30143 2 diag,B 4 0.437D-02 0.111D-02 -488.61984890 1388.518847 0.03506 0.56716 0.27067 3 diag,B 5 0.291D-02 0.686D-03 -488.62378146 1388.435986 0.04108 0.47669 0.26282 4 diag,B 6 0.229D-02 0.539D-03 -488.62824428 1388.362257 0.04809 0.35645 0.23140 5 diag,B 7 0.355D-02 0.383D-03 -488.62978870 1388.356010 0.06729 0.29656 0.19721 6 fixocc 8 0.159D-02 0.285D-03 -488.63115707 1388.281937 0.07911 0.20925 0.15541 7 diag,B 9 0.281D-02 0.156D-03 -488.63126870 1388.332625 0.09687 0.19140 0.14136 8 diag,B 10 0.577D-03 0.900D-04 -488.63135205 1388.313090 0.09749 0.17346 0.13338 9 orth 11 0.566D-03 0.566D-04 -488.63138881 1388.318176 0.09860 0.16784 0.13148 9 diag,B 12 0.245D-03 0.489D-04 -488.63142664 1388.317775 0.09940 0.16288 0.12906 9 diag,B 13 0.283D-03 0.434D-04 -488.63148582 1388.320933 0.10071 0.15879 0.12677 9 diag,B 14 0.490D-03 0.382D-04 -488.63157694 1388.325632 0.10624 0.14734 0.11962 9 diag,B 15 0.964D-03 0.304D-04 -488.63164053 1388.325107 0.11053 0.13395 0.11286 9 diag,B 16 0.105D-02 0.199D-04 -488.63166720 1388.328113 0.11343 0.12369 0.10817 9 diag,B 17 0.931D-03 0.932D-05 -488.63166978 1388.328373 0.11412 0.11992 0.10641 9 diag,B 18 0.287D-03 0.306D-05 -488.63166999 1388.329061 0.11441 0.11865 0.10584 9 diag,B 19 0.996D-04 0.948D-06 -488.63166999 1388.329008 0.11447 0.11861 0.10578 9 diag,B 20 0.404D-05 0.353D-06 -488.63166999 1388.328964 0.11447 0.11860 0.10577 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.631669991367 Nuclear energy 516.44314722 One-electron energy -1699.23929928 Two-electron energy 694.16448207 Virial quotient -1.00879689 !RHF STATE 1.1 Dipole moment 0.11447235 0.11859686 0.10576585 Dipole moment /Debye 0.29094064 0.30142340 0.26881238 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.348415 -20.339145 -20.330997 -20.326941 -11.107380 -11.092867 -11.057644 -11.054110 -11.043221 -1.439399 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.421937 -1.171325 -1.124781 -1.015493 -0.967560 -0.887819 -0.815388 -0.718798 -0.655562 -0.644610 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.609508 -0.582017 -0.566529 -0.552485 -0.539176 -0.524298 -0.515365 -0.485001 -0.475897 -0.470733 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.450652 -0.439101 -0.417856 -0.385899 -0.354383 -0.327197 -0.391332 0.449135 0.464384 HOMO 37.1 -0.391332 = -10.6487eV LUMO 38.1 0.449135 = 12.2216eV LUMO-HOMO 0.840467 = 22.8703eV ********************************************************************************************************************************** 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 * 0.56 0.14 0.28 REAL TIME * 1.76 SEC DISK USED * 98.30 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 9 Library entry O P cc-pVDZ selected for orbital group 9 Library entry O D cc-pVDZ selected for orbital group 9 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 0.727756355 0.109926841 3.726509060 2 H 1.00 -1.052387531 0.934100843 4.369556076 3 H 1.00 0.695428105 -1.910191599 4.110556821 4 H 1.00 2.263320634 0.971559666 4.788941580 5 C 6.00 1.093900397 0.512999510 0.945660468 6 H 1.00 3.012447707 -0.888864544 0.148944601 7 C 6.00 -0.585640225 -1.045959222 -0.887885772 8 C 6.00 -3.349243873 -1.313717025 -0.190179865 9 H 1.00 -3.509977666 -2.128936236 1.696577553 10 H 1.00 -4.194928318 -2.666316973 -1.496849944 11 C 6.00 -4.749611441 1.200093367 -0.334174097 12 H 1.00 -4.608873550 2.018782272 -2.219815324 13 H 1.00 -6.744254414 0.942902502 0.100017520 14 H 1.00 -3.983382347 2.574969892 0.995167283 15 O 8.00 1.351169951 3.060705005 0.525393518 16 O 8.00 1.818334959 3.573626787 -2.070303149 17 H 1.00 3.634683628 3.709766403 -2.094680733 18 H 1.00 -0.367734692 -0.235817847 -2.771878853 19 O 8.00 0.591497699 -3.444523214 -0.775466758 20 O 8.00 3.157187909 -2.932042645 -1.071078991 Bond lengths in Bohr (Angstrom) 1-2 2.064384776 1-3 2.056554476 1-4 2.056485264 1-5 2.833663341 5-6 2.506152983 ( 1.092425374) ( 1.088281758) ( 1.088245132) ( 1.499510058) ( 1.326199041) 5- 7 2.934808485 5-15 2.594921043 6-20 2.384110745 7- 8 2.862864457 7-18 2.062338914 ( 1.553033763) ( 1.373173075) ( 1.261617070) ( 1.514962623) ( 1.091342751) 7-19 2.674210341 8- 9 2.061618605 8-10 2.062060982 8-11 2.881146707 11-12 2.060510013 ( 1.415131165) ( 1.090961579) ( 1.091195675) ( 1.524637173) ( 1.090374938) 11-13 2.057491213 11-14 2.060228383 15-16 2.686814674 16-17 1.821606639 19-20 2.633019024 ( 1.088777458) ( 1.090225905) ( 1.421801090) ( 0.963952717) ( 1.393333658) Bond angles 1- 5- 6 109.34940716 1- 5- 7 117.62019256 1- 5-15 108.14396089 2- 1- 3 108.68932324 2-1-4 108.40208808 2-1-5 111.11999450 3-1-4 109.07596618 3-1-5 108.96667199 4- 1- 5 110.54337637 5- 6-20 133.51427145 5- 7- 8 116.73490580 5- 7-18 107.55348226 5- 7-19 101.43584410 5-15-16 111.16980469 6- 5- 7 86.69533791 6- 5-15 114.94867661 6-20-19 92.87700726 7- 5-15 118.49516339 7- 8- 9 109.58977053 7- 8-10 107.62671628 7- 8-11 112.04962894 7-19-20 104.45574425 8- 7-18 111.18435325 8- 7-19 109.31655218 8-11-12 111.05135547 8-11-13 110.58439973 8-11-14 111.66892798 9- 8-10 106.77250373 9- 8-11 110.66209239 10- 8-11 109.95671536 12-11-13 107.99913339 12-11-14 107.45323019 13-11-14 107.92721393 15-16-17 101.57013385 18- 7-19 110.13474587 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 516.44314722 Eigenvalues of metric 1 0.190E-02 0.316E-02 0.352E-02 0.566E-02 0.778E-02 0.980E-02 0.124E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 488.112 MB (compressed) written to integral file ( 44.8%) Node minimum: 68.157 MB, node maximum: 72.876 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 136261672. AND WROTE 17392752. INTEGRALS IN 51 RECORDS. CPU TIME: 2.41 SEC, REAL TIME: 3.19 SEC SORT2 READ 121022950. AND WROTE 135655156. INTEGRALS IN 1820 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.47 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 * 5.27 4.70 0.14 0.28 REAL TIME * 7.72 SEC DISK USED * 1.98 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> = 0.999645 <11.1|11.1> = 0.999692 <12.1|12.1> = 0.999614 <13.1|13.1> = 0.999572 <14.1|14.1> = 0.999800 <15.1|15.1> = 0.999805 <16.1|16.1> = 0.999668 <17.1|17.1> = 0.999689 <18.1|18.1> = 0.999213 <19.1|19.1> = 0.998205 <20.1|20.1> = 0.998166 <21.1|21.1> = 0.998296 <22.1|22.1> = 0.998708 <23.1|23.1> = 0.997768 <24.1|24.1> = 0.998297 <25.1|25.1> = 0.998137 <26.1|26.1> = 0.998864 <27.1|27.1> = 0.998282 <28.1|28.1> = 0.998158 <29.1|29.1> = 0.998722 <30.1|30.1> = 0.998062 <31.1|31.1> = 0.998400 <32.1|32.1> = 0.997108 <33.1|33.1> = 0.997389 <34.1|34.1> = 0.995888 <35.1|35.1> = 0.996673 <36.1|36.1> = 0.996272 <37.1|37.1> = 0.995936 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 -494.27780374 1395.328409 0.08577 0.12138 0.10343 0 start 2 0.000D+00 0.126D-01 -494.84118828 1383.556896 0.00787 0.12132 0.08509 1 diag,B 3 0.210D-01 0.277D-02 -494.89017408 1384.492207 -0.02841 0.27084 0.18702 2 diag,B 4 0.643D-02 0.998D-03 -494.89910624 1384.077764 -0.01828 0.30736 0.17446 3 diag,B 5 0.237D-02 0.366D-03 -494.90133820 1384.035136 -0.04852 0.37294 0.20779 4 diag,B 6 0.101D-02 0.168D-03 -494.90203422 1384.115688 -0.05407 0.40572 0.21628 5 diag,B 7 0.486D-03 0.874D-04 -494.90239761 1384.098040 -0.06792 0.43359 0.23154 6 diag,B 8 0.220D-03 0.761D-04 -494.90276861 1384.101207 -0.07770 0.46264 0.24666 7 orth 9 0.224D-03 0.657D-04 -494.90338643 1384.108723 -0.09722 0.51654 0.27752 8 diag,B 10 0.427D-03 0.538D-04 -494.90421650 1384.102469 -0.12709 0.61098 0.33147 9 diag,B 11 0.773D-03 0.387D-04 -494.90444088 1384.107623 -0.13557 0.64164 0.35011 9 diag,B 12 0.286D-03 0.316D-04 -494.90482015 1384.115656 -0.15795 0.72399 0.39835 9 diag,B 13 0.783D-03 0.248D-04 -494.90483952 1384.120081 -0.15876 0.72919 0.40197 9 diag,B 14 0.774D-04 0.126D-04 -494.90487272 1384.123131 -0.16595 0.75473 0.41696 9 diag,B 15 0.255D-03 0.957D-05 -494.90487543 1384.125948 -0.16714 0.75917 0.41955 9 diag,B 16 0.360D-04 0.388D-05 -494.90487613 1384.125682 -0.16790 0.76142 0.42077 9 diag,B 17 0.188D-04 0.366D-05 -494.90487669 1384.126389 -0.16832 0.76320 0.42176 9 diag,B 18 0.133D-04 0.283D-05 -494.90487722 1384.126662 -0.16865 0.76454 0.42240 9 orth 19 0.119D-04 0.183D-05 -494.90487757 1384.127048 -0.16879 0.76545 0.42278 9 diag,B 20 0.141D-04 0.991D-06 -494.90487772 1384.127280 -0.16930 0.76727 0.42374 9 diag,B 21 0.152D-04 0.643D-06 -494.90487775 1384.127383 -0.16940 0.76758 0.42387 9 diag,B 22 0.507D-05 0.228D-06 -494.90487775 1384.127355 -0.16945 0.76762 0.42389 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.904877751415 Nuclear energy 516.44314722 One-electron energy -1703.41170234 Two-electron energy 692.06367738 Virial quotient -1.00031272 !RHF STATE 1.1 Dipole moment -0.16944760 0.76761938 0.42389209 Dipole moment /Debye -0.43066462 1.95096605 1.07735566 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.657260 -20.649118 -20.623883 -20.617357 -11.325281 -11.297048 -11.246862 -11.238349 -11.230188 -1.525088 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.493343 -1.269602 -1.184436 -1.069371 -1.026241 -0.941449 -0.862857 -0.791817 -0.739536 -0.737309 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687657 -0.659119 -0.639206 -0.635491 -0.596220 -0.589432 -0.567042 -0.560494 -0.543050 -0.533300 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.517712 -0.515016 -0.504754 -0.480031 -0.463551 -0.424357 -0.398682 0.167105 0.176716 HOMO 37.1 -0.398682 = -10.8487eV LUMO 38.1 0.167105 = 4.5472eV LUMO-HOMO 0.565788 = 15.3959eV ********************************************************************************************************************************** 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 * 10.15 4.87 4.70 0.14 0.28 REAL TIME * 12.96 SEC DISK USED * 2.03 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 9 Library entry O P cc-pVDZ-F12 selected for orbital group 9 Library entry O D cc-pVDZ-F12 selected for orbital group 9 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 0.727756355 0.109926841 3.726509060 2 H 1.00 -1.052387531 0.934100843 4.369556076 3 H 1.00 0.695428105 -1.910191599 4.110556821 4 H 1.00 2.263320634 0.971559666 4.788941580 5 C 6.00 1.093900397 0.512999510 0.945660468 6 H 1.00 3.012447707 -0.888864544 0.148944601 7 C 6.00 -0.585640225 -1.045959222 -0.887885772 8 C 6.00 -3.349243873 -1.313717025 -0.190179865 9 H 1.00 -3.509977666 -2.128936236 1.696577553 10 H 1.00 -4.194928318 -2.666316973 -1.496849944 11 C 6.00 -4.749611441 1.200093367 -0.334174097 12 H 1.00 -4.608873550 2.018782272 -2.219815324 13 H 1.00 -6.744254414 0.942902502 0.100017520 14 H 1.00 -3.983382347 2.574969892 0.995167283 15 O 8.00 1.351169951 3.060705005 0.525393518 16 O 8.00 1.818334959 3.573626787 -2.070303149 17 H 1.00 3.634683628 3.709766403 -2.094680733 18 H 1.00 -0.367734692 -0.235817847 -2.771878853 19 O 8.00 0.591497699 -3.444523214 -0.775466758 20 O 8.00 3.157187909 -2.932042645 -1.071078991 Bond lengths in Bohr (Angstrom) 1-2 2.064384776 1-3 2.056554476 1-4 2.056485264 1-5 2.833663341 5-6 2.506152983 ( 1.092425374) ( 1.088281758) ( 1.088245132) ( 1.499510058) ( 1.326199041) 5- 7 2.934808485 5-15 2.594921043 6-20 2.384110745 7- 8 2.862864457 7-18 2.062338914 ( 1.553033763) ( 1.373173075) ( 1.261617070) ( 1.514962623) ( 1.091342751) 7-19 2.674210341 8- 9 2.061618605 8-10 2.062060982 8-11 2.881146707 11-12 2.060510013 ( 1.415131165) ( 1.090961579) ( 1.091195675) ( 1.524637173) ( 1.090374938) 11-13 2.057491213 11-14 2.060228383 15-16 2.686814674 16-17 1.821606639 19-20 2.633019024 ( 1.088777458) ( 1.090225905) ( 1.421801090) ( 0.963952717) ( 1.393333658) Bond angles 1- 5- 6 109.34940716 1- 5- 7 117.62019256 1- 5-15 108.14396089 2- 1- 3 108.68932324 2-1-4 108.40208808 2-1-5 111.11999450 3-1-4 109.07596618 3-1-5 108.96667199 4- 1- 5 110.54337637 5- 6-20 133.51427145 5- 7- 8 116.73490580 5- 7-18 107.55348226 5- 7-19 101.43584410 5-15-16 111.16980469 6- 5- 7 86.69533791 6- 5-15 114.94867661 6-20-19 92.87700726 7- 5-15 118.49516339 7- 8- 9 109.58977053 7- 8-10 107.62671628 7- 8-11 112.04962894 7-19-20 104.45574425 8- 7-18 111.18435325 8- 7-19 109.31655218 8-11-12 111.05135547 8-11-13 110.58439973 8-11-14 111.66892798 9- 8-10 106.77250373 9- 8-11 110.66209239 10- 8-11 109.95671536 12-11-13 107.99913339 12-11-14 107.45323019 13-11-14 107.92721393 15-16-17 101.57013385 18- 7-19 110.13474587 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 516.44314722 Eigenvalues of metric 1 0.394E-04 0.801E-04 0.114E-03 0.182E-03 0.230E-03 0.289E-03 0.305E-03 0.409E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9256.829 MB (compressed) written to integral file ( 45.7%) Node minimum: 1146.094 MB, node maximum: 1390.150 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 2532347739. AND WROTE 301548159. INTEGRALS IN 867 RECORDS. CPU TIME: 43.52 SEC, REAL TIME: 60.16 SEC SORT2 READ 2088955911. AND WROTE 2330089245. INTEGRALS IN 30604 RECORDS. CPU TIME: 5.93 SEC, REAL TIME: 11.80 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 * 72.88 62.72 4.87 4.70 0.14 0.28 REAL TIME * 99.65 SEC DISK USED * 34.40 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> = 0.999947 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999949 <18.1|18.1> = 0.999914 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999883 <23.1|23.1> = 0.999885 <24.1|24.1> = 0.999918 <25.1|25.1> = 0.999879 <26.1|26.1> = 0.999928 <27.1|27.1> = 0.999916 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999899 <30.1|30.1> = 0.999871 <31.1|31.1> = 0.999890 <32.1|32.1> = 0.999849 <33.1|33.1> = 0.999874 <34.1|34.1> = 0.999862 <35.1|35.1> = 0.999870 <36.1|36.1> = 0.999820 <37.1|37.1> = 0.999837 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 -494.98642733 1384.135595 -0.17254 0.76598 0.42461 0 start 2 0.000D+00 0.301D-02 -495.03753898 1384.700347 -0.20182 0.74893 0.41619 1 diag,B 3 0.853D-02 0.479D-03 -495.04096661 1384.292392 -0.21329 0.75024 0.42490 2 diag,B 4 0.222D-02 0.110D-03 -495.04137218 1384.229923 -0.22543 0.75201 0.43529 3 diag,B 5 0.583D-03 0.342D-04 -495.04142356 1384.153481 -0.23474 0.75853 0.44393 4 diag,B 6 0.176D-03 0.146D-04 -495.04143419 1384.155391 -0.23731 0.76105 0.44678 5 diag,B 7 0.656D-04 0.796D-05 -495.04144102 1384.155787 -0.24027 0.76477 0.44993 6 diag,B 8 0.313D-04 0.713D-05 -495.04144763 1384.155924 -0.24190 0.76835 0.45212 7 orth 9 0.188D-04 0.623D-05 -495.04145817 1384.156816 -0.24424 0.77457 0.45564 8 diag,B 10 0.282D-04 0.548D-05 -495.04147758 1384.156959 -0.24926 0.78991 0.46370 9 diag,B 11 0.646D-04 0.387D-05 -495.04148876 1384.156898 -0.25397 0.80500 0.47153 9 diag,B 12 0.628D-04 0.222D-05 -495.04149121 1384.157947 -0.25576 0.81199 0.47497 9 diag,B 13 0.282D-04 0.136D-05 -495.04149192 1384.158140 -0.25671 0.81577 0.47680 9 diag,B 14 0.160D-04 0.850D-06 -495.04149211 1384.158339 -0.25685 0.81658 0.47722 9 diag,B 15 0.509D-05 0.615D-06 -495.04149224 1384.158395 -0.25705 0.81721 0.47760 9 diag,B 16 0.457D-05 0.396D-06 -495.04149227 1384.158381 -0.25706 0.81726 0.47766 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.041492270908 Nuclear energy 516.44314722 One-electron energy -1703.56383009 Two-electron energy 692.07919060 Virial quotient -1.00110576 !RHF STATE 1.1 Dipole moment -0.25705570 0.81726272 0.47766156 Dipole moment /Debye -0.65332764 2.07713859 1.21401506 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662127 -20.651569 -20.621074 -20.617990 -11.329904 -11.298626 -11.242300 -11.235473 -11.224643 -1.527154 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.490252 -1.272168 -1.182495 -1.069895 -1.027538 -0.942728 -0.864094 -0.795387 -0.743451 -0.740458 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.690814 -0.663094 -0.641690 -0.637622 -0.600008 -0.592035 -0.569836 -0.563423 -0.546895 -0.536521 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520432 -0.519290 -0.507834 -0.481696 -0.468547 -0.425329 -0.396657 0.045381 0.054096 HOMO 37.1 -0.396657 = -10.7936eV LUMO 38.1 0.045381 = 1.2349eV LUMO-HOMO 0.442037 = 12.0285eV ********************************************************************************************************************************** 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 * 173.56 100.68 62.72 4.87 4.70 0.14 0.28 REAL TIME * 247.96 SEC DISK USED * 34.56 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: 303.43 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 14.37 sec Construction of ABS: Pseudo-inverse stability 1.46E-10 Smallest eigenvalue of S 1.53E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.03E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.53E-05 (threshold= 1.53E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 4.85E-10 Smallest eigenvalue of S 1.73E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.73E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.73E-06 (threshold= 1.73E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.62 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.37 sec TOTAL ALPHA BETA Singles Contributions MO -0.007199943 -0.003554489 -0.003645454 Singles Contributions CABS -0.021989795 -0.011180312 -0.010809483 Pure DF-RHF relaxation -0.021852735 CPU time for singles 6.27 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 269.28 sec CPU time for F12 matrices 216.51 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 1.50547982 -2.04693601 -497.11028101 -2.0688E+00 5.00E-01 11.00 1 1 1 0 0 2 1.50448267 -2.04506968 -497.10841469 1.8663E-03 1.50E-04 67.69 0 0 0 1 1 3 1.50483200 -2.04542284 -497.10876785 -3.5316E-04 7.50E-07 130.63 0 0 0 2 2 4 1.50483826 -2.04542419 -497.10876920 -1.3525E-06 3.34E-09 232.99 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50801499 -2.05573920 -497.11908421 -1.0316E-02 4.66E-04 306.04 1 1 1 1 1 6 1.50801206 -2.05573944 -497.11908444 -2.3407E-07 1.44E-08 393.22 1 1 1 2 2 7 1.50801229 -2.05573939 -497.11908439 5.0965E-08 1.50E-11 484.73 1 1 1 3 3 CPU time for iterative RMP2-F12 484.73 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349994442 -0.304944641 -0.023626572 -0.021423230 RMP2-F12/3*C(FIX) -0.339679250 -0.297638265 -0.022066139 -0.019974846 RMP2-F12/3*C(DX) -0.344283574 -0.302125834 -0.022131403 -0.020026337 RMP2-F12/3*C(FIX,DX) -0.379762426 -0.336204237 -0.022885760 -0.020672429 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.698545001 -1.264346292 -0.218447605 -0.215751104 RMP2-F12/3C(FIX) -2.048539443 -1.569290933 -0.242074177 -0.237174334 RMP2-F12/3*C(FIX) -2.038224251 -1.561984557 -0.240513744 -0.235725950 RMP2-F12/3*C(DX) -2.042828575 -1.566472126 -0.240579008 -0.235777441 RMP2-F12/3*C(FIX,DX) -2.078307427 -1.600550529 -0.241333365 -0.236423533 Reference energy -495.041492270900 CABS relaxation correction to RHF -0.021852734589 New reference energy -495.063345005489 RMP2-F12 singles (MO) energy -0.007199942535 RMP2-F12 pair energy -2.048539443140 RMP2-F12 correlation energy -2.055739385674 RMP2-F12/3C(FIX) energy -497.119084391163 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49909699 -1.69991627 -496.74140854 -1.69991627 -0.00542716 0.46D-04 0.20D-02 1 1 1415.37 2 1.50399606 -1.70573490 -496.74722717 -0.00581862 -0.00000733 0.64D-06 0.33D-05 2 2 1545.93 3 1.50412327 -1.70581295 -496.74730522 -0.00007805 -0.00000004 0.20D-07 0.12D-07 3 3 1663.61 4 1.50412479 -1.70581252 -496.74730479 0.00000043 0.00000000 0.66D-09 0.41D-10 4 4 1760.74 Norm of t1 vector: 0.06199188 S-energy: -0.00609090 T1 diagnostic: 0.00034649 Norm of t2 vector: 0.70730601 P-energy: -1.69972162 Alpha-Beta: -1.26633616 Alpha-Alpha: -0.21827211 Beta-Beta: -0.21511336 Spin contamination 0.00000000 Reference energy -495.063345005487 RHF-RMP2 correlation energy -1.705812519741 !RHF-RMP2 energy -496.769157525228 (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 1.48428098 -1.65904583 -496.70053810 -1.65904583 -0.04963322 0.95D-02 0.87D-02 0 0 3444.58 2 1.52210067 -1.70103636 -496.74252863 -0.04199053 -0.00451682 0.46D-03 0.14D-02 1 1 5915.50 3 1.53728657 -1.70821574 -496.74970801 -0.00717938 -0.00079735 0.46D-03 0.13D-03 2 2 9377.31 4 1.54778710 -1.71401590 -496.75550817 -0.00580016 -0.00012839 0.83D-04 0.25D-04 3 3 11710.37 5 1.55211792 -1.71458923 -496.75608150 -0.00057333 -0.00004739 0.54D-04 0.39D-05 4 4 13105.40 6 1.55479177 -1.71476123 -496.75625350 -0.00017200 -0.00002050 0.22D-04 0.26D-05 5 5 15619.36 7 1.55784572 -1.71501922 -496.75651149 -0.00025799 -0.00000759 0.84D-05 0.86D-06 6 6 17908.08 8 1.55931841 -1.71503536 -496.75652763 -0.00001614 -0.00000377 0.41D-05 0.42D-06 6 2 19482.34 9 1.56060156 -1.71513272 -496.75662499 -0.00009736 -0.00000177 0.18D-05 0.21D-06 6 1 21089.82 10 1.56144982 -1.71515885 -496.75665112 -0.00002613 -0.00000060 0.57D-06 0.79D-07 6 3 22776.71 11 1.56200097 -1.71516764 -496.75665991 -0.00000879 -0.00000017 0.14D-06 0.27D-07 6 4 24395.20 12 1.56212600 -1.71516089 -496.75665316 0.00000675 -0.00000004 0.27D-07 0.85D-08 6 5 26459.91 13 1.56218652 -1.71515390 -496.75664618 0.00000699 -0.00000001 0.80D-08 0.25D-08 6 6 28672.79 14 1.56218914 -1.71515043 -496.75664270 0.00000347 0.00000000 0.21D-08 0.44D-09 6 2 30476.28 15 1.56216915 -1.71514940 -496.75664167 0.00000103 0.00000000 0.61D-09 0.19D-09 6 3 32753.12 Norm of t1 vector: 0.19146621 S-energy: -0.00607297 T1 diagnostic: 0.01724073 D1 diagnostic: 0.09152968 Norm of t2 vector: 0.72492057 P-energy: -1.70907643 Alpha-Beta: -1.32275915 Alpha-Alpha: -0.19440578 Beta-Beta: -0.19191150 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 -0.09450579 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.041492270898 CABS relaxation correction to RHF -0.021852734589 New reference energy -495.063345005487 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006072974941 RCCSD-F12a pair energy -2.047438126878 RCCSD-F12a correlation energy -2.053511101819 Triples (T) contribution -0.073685016840 Total correlation energy -2.127196118659 RHF-RCCSD-F12a energy -497.116856107306 RHF-RCCSD[T]-F12a energy -497.193893508991 RHF-RCCSD-T-F12a energy -497.189225995506 !RHF-RCCSD(T)-F12a energy -497.190541124147 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 12.90 500 610 700 900 950 970 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 * 75367.20 75193.64 100.68 62.72 4.87 4.70 0.14 0.28 REAL TIME * 95970.76 SEC DISK USED * 145.11 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 -497.19054112 -495.04149227 -494.90487775 -488.63166999 ********************************************************************************************************************************** Variable memory released