Primary working directories : /scratch/8152812 Secondary working directories : /scratch/8152812 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-via-16ooh-15/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 node121.steno.dcsc.ku.dk 15 Number of processes for MPI-2 version of Molpro: nprocs(total)= 16 nprocs(compute)= 15 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 1.5986755226 -1.8080388124 0.6496292067 H 0.9532155194 -2.66795502 0.4805577415 H 2.6167449066 -2.0700089002 0.368615753 H 1.5802283504 -1.5607814115 1.7111512286 C 1.1061911226 -0.6398787273 -0.172136724 H 1.2092436504 -0.833185275 -1.2431447134 C -0.380927286 -0.2909165924 0.1152778535 H -0.5586349968 -0.427225417 1.1865477805 C -0.7507279153 1.1142836162 -0.2932722933 H -1.2797237575 1.1523089257 -1.2437334222 H 0.4576566951 1.5716202424 -0.6399248008 C -1.264428837 2.0371071301 0.7739115725 H -0.5695003615 2.085503685 1.6132664567 H -1.4136780078 3.0463441855 0.3943401104 H -2.2216640082 1.6716606182 1.1589748463 O 1.8912333971 0.4845574358 0.1669973757 O 1.6341653092 1.4848248026 -0.7586759945 H -2.9014836313 -0.9223383305 -0.9646150343 O -1.1023968144 -1.2844125418 -0.5974987733 O -2.4595918576 -1.2268786132 -0.1658151698 } 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= 0.75 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 22-Nov-17 TIME: 21:42:38 ********************************************************************************************************************************** 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 3.021058911 -3.416698190 1.227621288 2 H 1.00 1.801316276 -5.041704319 0.908122522 3 H 1.00 4.944931229 -3.911749911 0.696582821 4 H 1.00 2.986198807 -2.949449419 3.233607191 5 C 6.00 2.090398271 -1.209195552 -0.325291266 6 H 1.00 2.285139325 -1.574491986 -2.349203050 7 C 6.00 -0.719848247 -0.549752687 0.217843572 8 H 1.00 -1.055667151 -0.807339035 2.242250347 9 C 6.00 -1.418670159 2.105690867 -0.554204316 10 H 1.00 -2.418327426 2.177548288 -2.350315548 11 H 1.00 0.864845816 2.969931841 -1.209282618 12 C 6.00 -2.389424215 3.849574576 1.462480922 13 H 1.00 -1.076199715 3.941030811 3.048631780 14 H 1.00 -2.671464273 5.756756213 0.745194811 15 H 1.00 -4.198336532 3.158980753 2.190145053 16 O 8.00 3.573913171 0.915680849 0.315579305 17 O 8.00 3.088124888 2.805912230 -1.433689852 18 H 1.00 -5.483009438 -1.742966845 -1.822858237 19 O 8.00 -2.083228067 -2.427187944 -1.129109045 20 O 8.00 -4.647955006 -2.318464575 -0.313345259 Bond lengths in Bohr (Angstrom) 1-2 2.056817073 1-3 2.056298314 1-4 2.059979633 1-5 2.854949128 5-6 2.065813272 ( 1.088420718) ( 1.088146203) ( 1.090094273) ( 1.510774011) ( 1.093181302) 5- 7 2.937234385 5-16 2.669575109 7- 8 2.068175006 7- 9 2.852330710 7-19 2.682880734 ( 1.554317494) ( 1.412678306) ( 1.094431077) ( 1.509388404) ( 1.419719339) 9-10 2.056816399 9-11 2.527940911 9-12 2.837342626 11-17 2.240587171 12-13 2.061261113 ( 1.088420361) ( 1.337728716) ( 1.501457052) ( 1.185667666) ( 1.090772403) 12-14 2.057033727 12-15 2.068472549 16-17 2.620860072 18-20 1.818555188 19-20 2.693532178 ( 1.088535366) ( 1.094588530) ( 1.386899418) ( 0.962337959) ( 1.425355840) Bond angles 1- 5- 6 111.43506332 1- 5- 7 112.63774155 1- 5-16 107.68119673 2- 1- 3 108.93601596 2-1-4 108.68906655 2-1-5 109.45586157 3-1-4 108.77912012 3-1-5 110.52820827 4- 1- 5 110.41273222 5- 7- 8 107.96237985 5- 7- 9 113.16442386 5- 7-19 103.66596292 5-16-17 108.10952383 6- 5- 7 108.12288955 6- 5-16 108.87825911 7- 5-16 107.97445375 7- 9-10 112.82790695 7- 9-11 99.61961595 7- 9-12 117.62171762 7-19-20 107.67260742 8- 7- 9 109.94471060 8- 7-19 108.76929250 9- 7-19 113.02193212 9-11-17 153.80020927 9-12-13 110.86911405 9-12-14 111.64848901 9-12-15 110.12324981 10- 9-11 101.58347525 10- 9-12 115.65283909 11- 9-12 106.44623064 11-17-16 99.78033546 13-12-14 108.33313649 13-12-15 107.53345485 14-12-15 108.19838540 18-20-19 101.45559109 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 510.62680969 Eigenvalues of metric 1 0.204E+00 0.210E+00 0.232E+00 0.266E+00 0.288E+00 0.341E+00 0.353E+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 7.864 MB (compressed) written to integral file ( 86.0%) Node minimum: 0.524 MB, node maximum: 0.524 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 85065. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 85065 RECORD LENGTH: 524288 Memory used in sort: 0.64 MW SORT1 READ 1397161. AND WROTE 76063. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.11 SEC SORT2 READ 1124215. AND WROTE 1274406. INTEGRALS IN 30 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 84217. Node maximum: 85707. 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 * 0.45 0.31 REAL TIME * 2.44 SEC DISK USED * 67.58 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 -488.53653139 1381.242975 -1.40510 -0.18386 -0.07238 0 start 2 0.000D+00 0.746D-02 -488.61616974 1378.789182 -0.84280 0.00024 -0.20428 1 diag,B 3 0.115D-01 0.244D-02 -488.62938550 1377.384688 -0.67655 0.01983 -0.19036 2 diag,B 4 0.451D-02 0.914D-03 -488.63321932 1377.074524 -0.59466 0.04768 -0.20376 3 diag,B 5 0.221D-02 0.487D-03 -488.63493059 1377.035605 -0.56295 0.05891 -0.20645 4 diag,B 6 0.148D-02 0.309D-03 -488.63600292 1377.006290 -0.51350 0.06038 -0.21277 5 diag,B 7 0.153D-02 0.189D-03 -488.63638200 1376.970942 -0.47712 0.05443 -0.21712 6 fixocc 8 0.868D-03 0.129D-03 -488.63667371 1376.944626 -0.42270 0.04594 -0.22573 7 diag,B 9 0.108D-02 0.646D-04 -488.63674451 1376.933204 -0.39238 0.04233 -0.23229 8 diag,B 10 0.582D-03 0.252D-04 -488.63675357 1376.924399 -0.38031 0.04166 -0.23434 9 orth 11 0.223D-03 0.110D-04 -488.63675472 1376.923713 -0.37791 0.04176 -0.23489 9 diag,B 12 0.509D-04 0.818D-05 -488.63675553 1376.923414 -0.37733 0.04184 -0.23492 9 diag,B 13 0.305D-04 0.689D-05 -488.63675689 1376.923275 -0.37595 0.04182 -0.23518 9 diag,B 14 0.670D-04 0.486D-05 -488.63675779 1376.922348 -0.37452 0.04166 -0.23545 9 diag,B 15 0.761D-04 0.263D-05 -488.63675800 1376.922063 -0.37413 0.04163 -0.23553 9 diag,B 16 0.407D-04 0.119D-05 -488.63675802 1376.921844 -0.37386 0.04160 -0.23556 9 diag,B 17 0.130D-04 0.536D-06 -488.63675802 1376.921824 -0.37381 0.04159 -0.23556 9 diag,B 18 0.403D-05 0.215D-06 -488.63675803 1376.921799 -0.37379 0.04159 -0.23556 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.636758025012 Nuclear energy 510.62680969 One-electron energy -1687.72446718 Two-electron energy 688.46089946 Virial quotient -1.00882875 !RHF STATE 1.1 Dipole moment -0.37378811 0.04158750 -0.23555552 Dipole moment /Debye -0.95001238 0.10569796 -0.59868319 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.341315 -20.340369 -20.317202 -20.314594 -11.122423 -11.108233 -11.056307 -11.047075 -11.036302 -1.435746 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.410015 -1.164716 -1.129034 -1.015671 -0.967690 -0.888180 -0.793042 -0.758356 -0.657649 -0.631827 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.601695 -0.591867 -0.566306 -0.553435 -0.533926 -0.521617 -0.513611 -0.507656 -0.484201 -0.469678 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.454295 -0.427884 -0.397960 -0.377942 -0.356557 -0.339751 -0.334404 0.450915 0.470583 HOMO 37.1 -0.334404 = -9.0996eV LUMO 38.1 0.450915 = 12.2700eV LUMO-HOMO 0.785318 = 21.3696eV ********************************************************************************************************************************** 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 * 0.59 0.14 0.31 REAL TIME * 3.07 SEC DISK USED * 205.59 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 3.021058911 -3.416698190 1.227621288 2 H 1.00 1.801316276 -5.041704319 0.908122522 3 H 1.00 4.944931229 -3.911749911 0.696582821 4 H 1.00 2.986198807 -2.949449419 3.233607191 5 C 6.00 2.090398271 -1.209195552 -0.325291266 6 H 1.00 2.285139325 -1.574491986 -2.349203050 7 C 6.00 -0.719848247 -0.549752687 0.217843572 8 H 1.00 -1.055667151 -0.807339035 2.242250347 9 C 6.00 -1.418670159 2.105690867 -0.554204316 10 H 1.00 -2.418327426 2.177548288 -2.350315548 11 H 1.00 0.864845816 2.969931841 -1.209282618 12 C 6.00 -2.389424215 3.849574576 1.462480922 13 H 1.00 -1.076199715 3.941030811 3.048631780 14 H 1.00 -2.671464273 5.756756213 0.745194811 15 H 1.00 -4.198336532 3.158980753 2.190145053 16 O 8.00 3.573913171 0.915680849 0.315579305 17 O 8.00 3.088124888 2.805912230 -1.433689852 18 H 1.00 -5.483009438 -1.742966845 -1.822858237 19 O 8.00 -2.083228067 -2.427187944 -1.129109045 20 O 8.00 -4.647955006 -2.318464575 -0.313345259 Bond lengths in Bohr (Angstrom) 1-2 2.056817073 1-3 2.056298314 1-4 2.059979633 1-5 2.854949128 5-6 2.065813272 ( 1.088420718) ( 1.088146203) ( 1.090094273) ( 1.510774011) ( 1.093181302) 5- 7 2.937234385 5-16 2.669575109 7- 8 2.068175006 7- 9 2.852330710 7-19 2.682880734 ( 1.554317494) ( 1.412678306) ( 1.094431077) ( 1.509388404) ( 1.419719339) 9-10 2.056816399 9-11 2.527940911 9-12 2.837342626 11-17 2.240587171 12-13 2.061261113 ( 1.088420361) ( 1.337728716) ( 1.501457052) ( 1.185667666) ( 1.090772403) 12-14 2.057033727 12-15 2.068472549 16-17 2.620860072 18-20 1.818555188 19-20 2.693532178 ( 1.088535366) ( 1.094588530) ( 1.386899418) ( 0.962337959) ( 1.425355840) Bond angles 1- 5- 6 111.43506332 1- 5- 7 112.63774155 1- 5-16 107.68119673 2- 1- 3 108.93601596 2-1-4 108.68906655 2-1-5 109.45586157 3-1-4 108.77912012 3-1-5 110.52820827 4- 1- 5 110.41273222 5- 7- 8 107.96237985 5- 7- 9 113.16442386 5- 7-19 103.66596292 5-16-17 108.10952383 6- 5- 7 108.12288955 6- 5-16 108.87825911 7- 5-16 107.97445375 7- 9-10 112.82790695 7- 9-11 99.61961595 7- 9-12 117.62171762 7-19-20 107.67260742 8- 7- 9 109.94471060 8- 7-19 108.76929250 9- 7-19 113.02193212 9-11-17 153.80020927 9-12-13 110.86911405 9-12-14 111.64848901 9-12-15 110.12324981 10- 9-11 101.58347525 10- 9-12 115.65283909 11- 9-12 106.44623064 11-17-16 99.78033546 13-12-14 108.33313649 13-12-15 107.53345485 14-12-15 108.19838540 18-20-19 101.45559109 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 510.62680969 Eigenvalues of metric 1 0.156E-02 0.297E-02 0.388E-02 0.552E-02 0.800E-02 0.103E-01 0.115E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 472.383 MB (compressed) written to integral file ( 44.1%) Node minimum: 29.884 MB, node maximum: 33.030 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 9050265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 9050265 RECORD LENGTH: 524288 Memory used in sort: 9.61 MW SORT1 READ 133909182. AND WROTE 7800847. INTEGRALS IN 23 RECORDS. CPU TIME: 2.37 SEC, REAL TIME: 3.06 SEC SORT2 READ 117881362. AND WROTE 135655156. INTEGRALS IN 1725 RECORDS. CPU TIME: 0.13 SEC, REAL TIME: 0.28 SEC Node minimum: 9035991. Node maximum: 9051364. 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 * 4.10 3.50 0.14 0.31 REAL TIME * 7.68 SEC DISK USED * 2.02 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> = 0.999665 <11.1|11.1> = 0.999662 <12.1|12.1> = 0.999624 <13.1|13.1> = 0.999587 <14.1|14.1> = 0.999804 <15.1|15.1> = 0.999789 <16.1|16.1> = 0.999708 <17.1|17.1> = 0.999616 <18.1|18.1> = 0.999422 <19.1|19.1> = 0.998176 <20.1|20.1> = 0.998096 <21.1|21.1> = 0.998647 <22.1|22.1> = 0.998186 <23.1|23.1> = 0.998169 <24.1|24.1> = 0.998496 <25.1|25.1> = 0.998208 <26.1|26.1> = 0.999109 <27.1|27.1> = 0.998646 <28.1|28.1> = 0.997731 <29.1|29.1> = 0.997477 <30.1|30.1> = 0.998204 <31.1|31.1> = 0.998575 <32.1|32.1> = 0.998028 <33.1|33.1> = 0.996927 <34.1|34.1> = 0.996093 <35.1|35.1> = 0.995950 <36.1|36.1> = 0.996225 <37.1|37.1> = 0.996625 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 -494.28088268 1383.901673 -0.38194 0.04429 -0.20961 0 start 2 0.000D+00 0.126D-01 -494.84672060 1372.014393 -0.27825 0.00920 -0.15213 1 diag,B 3 0.213D-01 0.281D-02 -494.89865203 1373.188592 -0.60382 -0.01302 -0.18575 2 diag,B 4 0.648D-02 0.106D-02 -494.90895852 1372.706814 -0.67145 0.00300 -0.20034 3 diag,B 5 0.248D-02 0.396D-03 -494.91193483 1372.730150 -0.78396 -0.00838 -0.18764 4 diag,B 6 0.112D-02 0.200D-03 -494.91302821 1372.811815 -0.84140 -0.00154 -0.18579 5 diag,B 7 0.546D-03 0.118D-03 -494.91372094 1372.822012 -0.89192 -0.00116 -0.17358 6 diag,B 8 0.290D-03 0.105D-03 -494.91464354 1372.854486 -0.96403 0.00581 -0.16088 7 orth 9 0.398D-03 0.875D-04 -494.91595918 1372.921450 -1.09591 0.02234 -0.13575 8 diag,B 10 0.754D-03 0.568D-04 -494.91648627 1372.959405 -1.18558 0.03652 -0.12207 9 diag,B 11 0.526D-03 0.351D-04 -494.91662668 1372.981443 -1.23690 0.04723 -0.11469 9 diag,B 12 0.313D-03 0.143D-04 -494.91664303 1372.991020 -1.25961 0.05215 -0.11165 9 diag,B 13 0.150D-03 0.765D-05 -494.91664329 1372.991790 -1.25524 0.05170 -0.11261 9 diag,B 14 0.482D-04 0.587D-05 -494.91664438 1372.992092 -1.25970 0.05276 -0.11173 9 diag,B 15 0.361D-04 0.181D-05 -494.91664449 1372.992824 -1.25944 0.05285 -0.11184 9 diag,B 16 0.745D-05 0.900D-06 -494.91664450 1372.992526 -1.25948 0.05292 -0.11184 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.916644503795 Nuclear energy 510.62680969 One-electron energy -1692.03971712 Two-electron energy 686.49626292 Virial quotient -1.00031925 !RHF STATE 1.1 Dipole moment -1.25947570 0.05292148 -0.11184123 Dipole moment /Debye -3.20105824 0.13450419 -0.28425344 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.636287 -20.635939 -20.612839 -20.611528 -11.304304 -11.296005 -11.269958 -11.247312 -11.229432 -1.503145 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488059 -1.249778 -1.188660 -1.082091 -1.013354 -0.943066 -0.841641 -0.816624 -0.744623 -0.714766 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.674144 -0.665060 -0.648435 -0.615889 -0.610518 -0.592665 -0.574979 -0.563757 -0.547608 -0.533331 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511843 -0.499618 -0.496700 -0.476228 -0.459813 -0.429321 -0.388407 0.161636 0.191212 HOMO 37.1 -0.388407 = -10.5691eV LUMO 38.1 0.161636 = 4.3983eV LUMO-HOMO 0.550042 = 14.9674eV ********************************************************************************************************************************** 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 * 5.98 1.88 3.50 0.14 0.31 REAL TIME * 9.80 SEC DISK USED * 2.11 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 3.021058911 -3.416698190 1.227621288 2 H 1.00 1.801316276 -5.041704319 0.908122522 3 H 1.00 4.944931229 -3.911749911 0.696582821 4 H 1.00 2.986198807 -2.949449419 3.233607191 5 C 6.00 2.090398271 -1.209195552 -0.325291266 6 H 1.00 2.285139325 -1.574491986 -2.349203050 7 C 6.00 -0.719848247 -0.549752687 0.217843572 8 H 1.00 -1.055667151 -0.807339035 2.242250347 9 C 6.00 -1.418670159 2.105690867 -0.554204316 10 H 1.00 -2.418327426 2.177548288 -2.350315548 11 H 1.00 0.864845816 2.969931841 -1.209282618 12 C 6.00 -2.389424215 3.849574576 1.462480922 13 H 1.00 -1.076199715 3.941030811 3.048631780 14 H 1.00 -2.671464273 5.756756213 0.745194811 15 H 1.00 -4.198336532 3.158980753 2.190145053 16 O 8.00 3.573913171 0.915680849 0.315579305 17 O 8.00 3.088124888 2.805912230 -1.433689852 18 H 1.00 -5.483009438 -1.742966845 -1.822858237 19 O 8.00 -2.083228067 -2.427187944 -1.129109045 20 O 8.00 -4.647955006 -2.318464575 -0.313345259 Bond lengths in Bohr (Angstrom) 1-2 2.056817073 1-3 2.056298314 1-4 2.059979633 1-5 2.854949128 5-6 2.065813272 ( 1.088420718) ( 1.088146203) ( 1.090094273) ( 1.510774011) ( 1.093181302) 5- 7 2.937234385 5-16 2.669575109 7- 8 2.068175006 7- 9 2.852330710 7-19 2.682880734 ( 1.554317494) ( 1.412678306) ( 1.094431077) ( 1.509388404) ( 1.419719339) 9-10 2.056816399 9-11 2.527940911 9-12 2.837342626 11-17 2.240587171 12-13 2.061261113 ( 1.088420361) ( 1.337728716) ( 1.501457052) ( 1.185667666) ( 1.090772403) 12-14 2.057033727 12-15 2.068472549 16-17 2.620860072 18-20 1.818555188 19-20 2.693532178 ( 1.088535366) ( 1.094588530) ( 1.386899418) ( 0.962337959) ( 1.425355840) Bond angles 1- 5- 6 111.43506332 1- 5- 7 112.63774155 1- 5-16 107.68119673 2- 1- 3 108.93601596 2-1-4 108.68906655 2-1-5 109.45586157 3-1-4 108.77912012 3-1-5 110.52820827 4- 1- 5 110.41273222 5- 7- 8 107.96237985 5- 7- 9 113.16442386 5- 7-19 103.66596292 5-16-17 108.10952383 6- 5- 7 108.12288955 6- 5-16 108.87825911 7- 5-16 107.97445375 7- 9-10 112.82790695 7- 9-11 99.61961595 7- 9-12 117.62171762 7-19-20 107.67260742 8- 7- 9 109.94471060 8- 7-19 108.76929250 9- 7-19 113.02193212 9-11-17 153.80020927 9-12-13 110.86911405 9-12-14 111.64848901 9-12-15 110.12324981 10- 9-11 101.58347525 10- 9-12 115.65283909 11- 9-12 106.44623064 11-17-16 99.78033546 13-12-14 108.33313649 13-12-15 107.53345485 14-12-15 108.19838540 18-20-19 101.45559109 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 510.62680969 Eigenvalues of metric 1 0.356E-04 0.657E-04 0.125E-03 0.194E-03 0.207E-03 0.296E-03 0.348E-03 0.399E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9024.307 MB (compressed) written to integral file ( 44.5%) Node minimum: 559.153 MB, node maximum: 630.456 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 155371140. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 31997175 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533786323. AND WROTE 135476560. INTEGRALS IN 390 RECORDS. CPU TIME: 42.99 SEC, REAL TIME: 55.44 SEC SORT2 READ 2041503797. AND WROTE 2330089245. INTEGRALS IN 31995 RECORDS. CPU TIME: 2.34 SEC, REAL TIME: 4.48 SEC Node minimum: 155307426. Node maximum: 155371140. 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 * 57.52 51.54 1.88 3.50 0.14 0.31 REAL TIME * 76.61 SEC DISK USED * 33.64 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> = 0.999960 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999944 <15.1|15.1> = 0.999944 <16.1|16.1> = 0.999944 <17.1|17.1> = 0.999947 <18.1|18.1> = 0.999938 <19.1|19.1> = 0.999895 <20.1|20.1> = 0.999910 <21.1|21.1> = 0.999898 <22.1|22.1> = 0.999884 <23.1|23.1> = 0.999902 <24.1|24.1> = 0.999884 <25.1|25.1> = 0.999904 <26.1|26.1> = 0.999902 <27.1|27.1> = 0.999903 <28.1|28.1> = 0.999915 <29.1|29.1> = 0.999904 <30.1|30.1> = 0.999894 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999863 <33.1|33.1> = 0.999854 <34.1|34.1> = 0.999846 <35.1|35.1> = 0.999833 <36.1|36.1> = 0.999828 <37.1|37.1> = 0.999858 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 -494.99827861 1373.001254 -1.25747 0.05308 -0.11088 0 start 2 0.000D+00 0.300D-02 -495.04982459 1373.532501 -1.22663 0.03166 -0.09725 1 diag,B 3 0.828D-02 0.484D-03 -495.05345109 1373.118500 -1.22752 0.02718 -0.09611 2 diag,B 4 0.235D-02 0.114D-03 -495.05389790 1373.051394 -1.23683 0.02769 -0.09387 3 diag,B 5 0.701D-03 0.353D-04 -495.05395364 1372.976722 -1.24337 0.02725 -0.09104 4 diag,B 6 0.189D-03 0.145D-04 -495.05396523 1372.979872 -1.24815 0.02827 -0.08975 5 diag,B 7 0.642D-04 0.790D-05 -495.05397132 1372.981827 -1.25180 0.02847 -0.08865 6 diag,B 8 0.292D-04 0.605D-05 -495.05397660 1372.983099 -1.25589 0.02914 -0.08781 7 orth 9 0.198D-04 0.439D-05 -495.05398216 1372.986395 -1.26234 0.03009 -0.08669 8 diag,B 10 0.265D-04 0.272D-05 -495.05398451 1372.987952 -1.26804 0.03100 -0.08593 9 diag,B 11 0.213D-04 0.117D-05 -495.05398479 1372.988385 -1.27017 0.03130 -0.08559 9 diag,B 12 0.753D-05 0.599D-06 -495.05398484 1372.988774 -1.27109 0.03144 -0.08551 9 diag,B 13 0.404D-05 0.241D-06 -495.05398484 1372.988812 -1.27119 0.03144 -0.08550 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.053984840279 Nuclear energy 510.62680969 One-electron energy -1692.17520042 Two-electron energy 686.49440589 Virial quotient -1.00110684 !RHF STATE 1.1 Dipole moment -1.27118671 0.03143632 -0.08549705 Dipole moment /Debye -3.23082272 0.07989793 -0.21729758 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.639819 -20.639350 -20.615177 -20.611502 -11.305849 -11.296378 -11.270632 -11.241695 -11.223529 -1.505234 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486832 -1.252075 -1.188344 -1.082879 -1.013822 -0.943974 -0.842768 -0.818815 -0.749252 -0.717841 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.677678 -0.669200 -0.651650 -0.618840 -0.613779 -0.596003 -0.577694 -0.566070 -0.550091 -0.536351 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514751 -0.504034 -0.500285 -0.478938 -0.464067 -0.431506 -0.393000 0.045692 0.052456 HOMO 37.1 -0.393000 = -10.6941eV LUMO 38.1 0.045692 = 1.2433eV LUMO-HOMO 0.438692 = 11.9374eV ********************************************************************************************************************************** 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 * 85.71 28.19 51.54 1.88 3.50 0.14 0.31 REAL TIME * 107.87 SEC DISK USED * 33.98 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: 280.41 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 10.30 sec Construction of ABS: Pseudo-inverse stability 7.20E-11 Smallest eigenvalue of S 2.32E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.57E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.32E-05 (threshold= 2.32E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.92E-10 Smallest eigenvalue of S 1.77E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.77E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.77E-06 (threshold= 1.77E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.51 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.14 sec TOTAL ALPHA BETA Singles Contributions MO -0.005930042 -0.002949233 -0.002980809 Singles Contributions CABS -0.021722547 -0.011090796 -0.010631751 Pure DF-RHF relaxation -0.021604144 CPU time for singles 6.23 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 146.21 sec CPU time for F12 matrices 158.52 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 1.49768234 -2.03653618 -497.11212516 -2.0581E+00 4.93E-01 7.84 1 1 1 0 0 2 1.49720358 -2.03551588 -497.11110486 1.0203E-03 1.21E-04 45.95 0 0 0 1 1 3 1.49748435 -2.03580494 -497.11139392 -2.8906E-04 5.32E-07 90.29 0 0 0 2 2 4 1.49748888 -2.03580593 -497.11139492 -9.9469E-07 1.89E-09 139.93 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50065933 -2.04611533 -497.12170431 -1.0310E-02 4.66E-04 184.56 1 1 1 1 1 6 1.50065652 -2.04611529 -497.12170428 3.2120E-08 1.43E-08 234.83 1 1 1 2 2 7 1.50065673 -2.04611538 -497.12170436 -8.2326E-08 1.62E-11 290.59 1 1 1 3 3 CPU time for iterative RMP2-F12 290.59 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350228606 -0.305212154 -0.023519711 -0.021496741 RMP2-F12/3*C(FIX) -0.339919161 -0.297910738 -0.021956626 -0.020051797 RMP2-F12/3*C(DX) -0.344538442 -0.302422386 -0.022014427 -0.020101629 RMP2-F12/3*C(FIX,DX) -0.380119834 -0.336582652 -0.022747498 -0.020789683 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.689956729 -1.259319150 -0.218407229 -0.212230350 RMP2-F12/3C(FIX) -2.040185335 -1.564531304 -0.241926940 -0.233727091 RMP2-F12/3*C(FIX) -2.029875890 -1.557229888 -0.240363855 -0.232282147 RMP2-F12/3*C(DX) -2.034495171 -1.561741536 -0.240421656 -0.232331979 RMP2-F12/3*C(FIX,DX) -2.070076563 -1.595901802 -0.241154727 -0.233020033 Reference energy -495.053984840281 CABS relaxation correction to RHF -0.021604144290 New reference energy -495.075588984572 RMP2-F12 singles (MO) energy -0.005930041747 RMP2-F12 pair energy -2.040185334770 RMP2-F12 correlation energy -2.046115376517 RMP2-F12/3C(FIX) energy -497.121704361089 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49209742 -1.69018334 -496.74416818 -1.69018334 -0.00539721 0.32D-04 0.20D-02 1 1 971.88 2 1.49686457 -1.69596471 -496.74994955 -0.00578137 -0.00000630 0.30D-06 0.28D-05 2 2 1042.12 3 1.49697705 -1.69603749 -496.75002233 -0.00007278 -0.00000002 0.78D-08 0.92D-08 3 3 1116.83 4 1.49697788 -1.69603703 -496.75002187 0.00000045 0.00000000 0.26D-09 0.29D-10 4 4 1234.18 Norm of t1 vector: 0.05499102 S-energy: -0.00505419 T1 diagnostic: 0.00024381 Norm of t2 vector: 0.70281851 P-energy: -1.69098284 Alpha-Beta: -1.26115337 Alpha-Alpha: -0.21821555 Beta-Beta: -0.21161393 Spin contamination 0.00000000 Reference energy -495.075588984569 RHF-RMP2 correlation energy -1.696037032934 !RHF-RMP2 energy -496.771626017503 (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 1.48132870 -1.65423244 -496.70821728 -1.65423244 -0.04811610 0.91D-02 0.83D-02 1 1 2983.94 2 1.51982508 -1.69618832 -496.75017316 -0.04195588 -0.00426072 0.45D-03 0.13D-02 2 2 3952.97 3 1.53738959 -1.70523721 -496.75922205 -0.00904889 -0.00054103 0.36D-03 0.86D-04 3 3 4893.32 4 1.54567740 -1.70848044 -496.76246528 -0.00324323 -0.00012056 0.76D-04 0.24D-04 4 4 5921.96 5 1.54983877 -1.70905248 -496.76303732 -0.00057204 -0.00004730 0.54D-04 0.40D-05 5 5 6980.12 6 1.55303086 -1.70932734 -496.76331218 -0.00027486 -0.00001559 0.15D-04 0.21D-05 6 6 8348.47 7 1.55562963 -1.70953760 -496.76352244 -0.00021026 -0.00000469 0.43D-05 0.70D-06 6 1 9842.53 8 1.55653349 -1.70955071 -496.76353555 -0.00001311 -0.00000182 0.18D-05 0.25D-06 6 3 11391.14 9 1.55731076 -1.70962474 -496.76360958 -0.00007403 -0.00000068 0.64D-06 0.92D-07 6 2 13350.21 10 1.55737832 -1.70961395 -496.76359879 0.00001079 -0.00000029 0.28D-06 0.39D-07 6 5 14336.31 11 1.55764170 -1.70962553 -496.76361037 -0.00001158 -0.00000010 0.88D-07 0.15D-07 6 4 15375.77 12 1.55771816 -1.70962315 -496.76360799 0.00000238 -0.00000003 0.28D-07 0.48D-08 6 6 17332.22 13 1.55773295 -1.70962099 -496.76360583 0.00000217 -0.00000001 0.70D-08 0.22D-08 6 1 18675.67 14 1.55773386 -1.70961960 -496.76360444 0.00000139 0.00000000 0.16D-08 0.37D-09 6 3 20856.17 Norm of t1 vector: 0.18653087 S-energy: -0.00551488 T1 diagnostic: 0.01679219 D1 diagnostic: 0.08960075 Norm of t2 vector: 0.72314597 P-energy: -1.70410472 Alpha-Beta: -1.32009444 Alpha-Alpha: -0.19473807 Beta-Beta: -0.18927221 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 0.09327383 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.053984840279 CABS relaxation correction to RHF -0.021604144290 New reference energy -495.075588984569 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005514882767 RCCSD-F12a pair energy -2.042727301454 RCCSD-F12a correlation energy -2.048242184220 Triples (T) contribution -0.072196610770 Total correlation energy -2.120438794990 RHF-RCCSD-F12a energy -497.123831168789 RHF-RCCSD[T]-F12a energy -497.199388687867 RHF-RCCSD-T-F12a energy -497.194769704487 !RHF-RCCSD(T)-F12a energy -497.196027779560 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 (14 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 * 34938.45 34852.74 28.19 51.54 1.88 3.50 0.14 0.31 REAL TIME * 49215.55 SEC DISK USED * 270.86 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 -497.19602778 -495.05398484 -494.91664450 -488.63675803 ********************************************************************************************************************************** Variable memory released