Primary working directories : /scratch/8231609 Secondary working directories : /scratch/8231609 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -0.1160882379 -0.8425748926 1.6854661588 H 0.8770810523 -1.2631680695 1.8136178675 H -0.143541155 0.1143452561 2.2020839517 H -0.8379395535 -1.51649986 2.1449462485 C -0.4383919861 -0.680210757 0.2118352491 C 0.3904471586 0.4031016718 -0.5121593391 H -0.1856028771 0.6982623612 -1.3916085181 C 1.7820182173 -0.0136681956 -0.9878054192 H 2.1787104661 0.8525783336 -1.5175724808 H 1.6654052165 -0.801498878 -1.7327833167 C 2.7829558495 -0.4465706804 0.0782832293 H 2.5446419216 -1.4261407279 0.4923359117 H 3.7791553877 -0.516296621 -0.3567928121 H 2.8254123829 0.2698418675 0.8976502368 C -0.437951849 -2.0015776708 -0.5331612002 H -0.6718959913 -1.8604612263 -1.5863396609 H 0.5396785522 -2.473088704 -0.4487166592 H -1.1799173923 -2.6702109902 -0.0984768752 O -1.8403127827 -0.1816908925 0.262692064 O -2.4063350649 -0.0924069908 -0.9018461377 O 0.5712455536 1.5541854015 0.3016707699 O -0.5461345641 2.4205949275 0.1648853467 H -1.1855973046 2.0534213374 0.7871553852 } 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= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 1.31 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/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 28-Nov-17 TIME: 11:21:55 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 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 -0.219374977 -1.592235792 3.185069444 2 H 1.00 1.657442984 -2.387041709 3.427241077 3 H 1.00 -0.271253472 0.216081218 4.161335587 4 H 1.00 -1.583476271 -2.865769414 4.053360976 5 C 6.00 -0.828440792 -1.285412042 0.400310606 6 C 6.00 0.737838199 0.761751763 -0.967840887 7 H 1.00 -0.350738607 1.319524631 -2.629758981 8 C 6.00 3.367526392 -0.025829146 -1.866681713 9 H 1.00 4.117166101 1.611139556 -2.867796373 10 H 1.00 3.147159757 -1.514613374 -3.274485914 11 C 6.00 5.259024391 -0.843896284 0.147933864 12 H 1.00 4.808676334 -2.695015401 0.930380038 13 H 1.00 7.141568691 -0.975659216 -0.674240701 14 H 1.00 5.339255612 0.509927228 1.696313109 15 C 6.00 -0.827609053 -3.782433629 -1.007528652 16 H 1.00 -1.269699412 -3.515762196 -2.997747511 17 H 1.00 1.019844663 -4.673460349 -0.847951596 18 H 1.00 -2.229720729 -5.045967485 -0.186094324 19 O 8.00 -3.477687155 -0.343346027 0.496416058 20 O 8.00 -4.547314253 -0.174623905 -1.704242213 21 O 8.00 1.079497650 2.936984766 0.570075137 22 O 8.00 -1.032044757 4.574261488 0.311588148 23 H 1.00 -2.240454208 3.880403960 1.487508101 Bond lengths in Bohr (Angstrom) 1-2 2.052512900 1-3 2.055674432 1-4 2.058297940 1-5 2.867051406 5-6 2.918209730 ( 1.086143048) ( 1.087816059) ( 1.089204359) ( 1.517178261) ( 1.544250080) 5-15 2.866553483 5-19 2.813402021 6- 7 2.063512003 6- 8 2.888504546 6-21 2.685806303 ( 1.516914772) ( 1.488788229) ( 1.091963523) ( 1.528530774) ( 1.421267483) 8- 9 2.060062326 8-10 2.060813576 8-11 2.881956705 11-12 2.059533289 11-13 2.058471648 ( 1.090138032) ( 1.090535577) ( 1.525065806) ( 1.089858078) ( 1.089296281) 11-14 2.058337543 15-16 2.056095485 15-17 2.057298881 15-18 2.058443420 19-20 2.452644717 ( 1.089225316) ( 1.088038870) ( 1.088675680) ( 1.089281344) ( 1.297883686) 21-22 2.684418359 22-23 1.823315498 ( 1.420533015) ( 0.964857006) Bond angles 1- 5- 6 114.60937517 1- 5-15 112.56593239 1- 5-19 101.69468059 2- 1- 3 107.91961312 2-1-4 108.45954047 2-1-5 110.50529331 3-1-4 109.09971504 3-1-5 111.20957495 4- 1- 5 109.58271914 5- 6- 7 106.50318244 5- 6- 8 116.31141520 5- 6-21 111.59074959 5-15-16 111.24457504 5-15-17 109.84267439 5-15-18 109.78645768 5-19-20 113.76900345 6- 5-15 112.37511453 6- 5-19 106.64991169 6- 8- 9 105.41722490 6- 8-10 108.19197435 6- 8-11 117.21851979 6-21-22 109.80216734 7- 6- 8 107.65894673 7- 6-21 108.02060097 8- 6-21 106.45128813 8-11-12 112.16004198 8-11-13 109.82788520 8-11-14 111.39132819 9- 8-10 106.31928803 9- 8-11 109.05275602 10- 8-11 110.03864898 12-11-13 107.10872944 12-11-14 108.29452949 13-11-14 107.87305769 15- 5-19 107.98292062 16-15-17 108.92540718 16-15-18 108.62818395 17-15-18 108.35282275 21-22-23 103.12712515 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 622.27204300 Eigenvalues of metric 1 0.201E+00 0.206E+00 0.222E+00 0.236E+00 0.262E+00 0.312E+00 0.340E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.796 MB (compressed) written to integral file ( 67.2%) Node minimum: 1.311 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2211860. AND WROTE 252313. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.13 SEC SORT2 READ 1818771. AND WROTE 2033136. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 * 0.65 0.51 REAL TIME * 3.00 SEC DISK USED * 36.28 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 41 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 -527.18152847 1628.326967 0.94917 -1.56549 0.73372 0 start 2 0.000D+00 0.713D-02 -527.27289470 1626.706420 0.67729 -1.14000 0.19196 1 diag,B 3 0.111D-01 0.244D-02 -527.28865468 1625.615198 0.52973 -0.99921 0.17426 2 diag,B 4 0.383D-02 0.117D-02 -527.29693729 1625.216121 0.42325 -0.93516 0.09911 3 diag,B 5 0.298D-02 0.727D-03 -527.30107585 1625.196505 0.37274 -0.93365 0.07528 4 diag,B 6 0.213D-02 0.472D-03 -527.30357675 1625.152911 0.33966 -0.93373 0.06613 5 diag,B 7 0.275D-02 0.110D-03 -527.30363932 1625.182816 0.34264 -0.93121 0.05848 6 fixocc 8 0.310D-03 0.486D-04 -527.30364978 1625.171253 0.34084 -0.93058 0.06061 7 diag,B 9 0.257D-03 0.171D-04 -527.30365114 1625.176468 0.34145 -0.93065 0.05963 8 diag,B 10 0.682D-04 0.777D-05 -527.30365175 1625.175498 0.34134 -0.93057 0.05979 9 orth 11 0.279D-04 0.648D-05 -527.30365254 1625.175727 0.34138 -0.93051 0.05970 9 diag,B 12 0.286D-04 0.592D-05 -527.30365459 1625.175420 0.34126 -0.93046 0.05975 9 diag,B 13 0.878D-04 0.479D-05 -527.30365717 1625.175885 0.34125 -0.93048 0.05962 9 diag,B 14 0.176D-03 0.246D-05 -527.30365771 1625.175790 0.34133 -0.93041 0.05958 9 diag,B 15 0.103D-03 0.970D-06 -527.30365774 1625.175649 0.34134 -0.93036 0.05957 9 diag,B 16 0.192D-04 0.430D-06 -527.30365774 1625.175646 0.34133 -0.93033 0.05956 9 diag,B 17 0.480D-05 0.176D-06 -527.30365774 1625.175636 0.34133 -0.93032 0.05956 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.303657742098 Nuclear energy 622.27204300 One-electron energy -1962.16351898 Two-electron energy 812.58781824 Virial quotient -1.00902950 !RHF STATE 1.1 Dipole moment 0.34133016 -0.93031864 0.05956173 Dipole moment /Debye 0.86751791 -2.36447924 0.15138089 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.343792 -20.336269 -20.311812 -20.309904 -11.120974 -11.110642 -11.061610 -11.058848 -11.055181 -11.047095 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.461854 -1.406277 -1.160955 -1.101077 -1.015767 -0.977129 -0.923200 -0.892404 -0.803436 -0.706746 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.658352 -0.633536 -0.622685 -0.587695 -0.570708 -0.565715 -0.541995 -0.529890 -0.526163 -0.516819 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.507872 -0.495183 -0.473237 -0.469317 -0.452770 -0.440537 -0.420835 -0.361937 -0.352202 -0.332610 41.1 42.1 43.1 -0.457818 0.454307 0.462165 HOMO 41.1 -0.457818 = -12.4579eV LUMO 42.1 0.454307 = 12.3623eV LUMO-HOMO 0.912125 = 24.8202eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.86 0.21 0.51 REAL TIME * 3.61 SEC DISK USED * 102.69 MB SF USED * 0.02 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 -0.219374977 -1.592235792 3.185069444 2 H 1.00 1.657442984 -2.387041709 3.427241077 3 H 1.00 -0.271253472 0.216081218 4.161335587 4 H 1.00 -1.583476271 -2.865769414 4.053360976 5 C 6.00 -0.828440792 -1.285412042 0.400310606 6 C 6.00 0.737838199 0.761751763 -0.967840887 7 H 1.00 -0.350738607 1.319524631 -2.629758981 8 C 6.00 3.367526392 -0.025829146 -1.866681713 9 H 1.00 4.117166101 1.611139556 -2.867796373 10 H 1.00 3.147159757 -1.514613374 -3.274485914 11 C 6.00 5.259024391 -0.843896284 0.147933864 12 H 1.00 4.808676334 -2.695015401 0.930380038 13 H 1.00 7.141568691 -0.975659216 -0.674240701 14 H 1.00 5.339255612 0.509927228 1.696313109 15 C 6.00 -0.827609053 -3.782433629 -1.007528652 16 H 1.00 -1.269699412 -3.515762196 -2.997747511 17 H 1.00 1.019844663 -4.673460349 -0.847951596 18 H 1.00 -2.229720729 -5.045967485 -0.186094324 19 O 8.00 -3.477687155 -0.343346027 0.496416058 20 O 8.00 -4.547314253 -0.174623905 -1.704242213 21 O 8.00 1.079497650 2.936984766 0.570075137 22 O 8.00 -1.032044757 4.574261488 0.311588148 23 H 1.00 -2.240454208 3.880403960 1.487508101 Bond lengths in Bohr (Angstrom) 1-2 2.052512900 1-3 2.055674432 1-4 2.058297940 1-5 2.867051406 5-6 2.918209730 ( 1.086143048) ( 1.087816059) ( 1.089204359) ( 1.517178261) ( 1.544250080) 5-15 2.866553483 5-19 2.813402021 6- 7 2.063512003 6- 8 2.888504546 6-21 2.685806303 ( 1.516914772) ( 1.488788229) ( 1.091963523) ( 1.528530774) ( 1.421267483) 8- 9 2.060062326 8-10 2.060813576 8-11 2.881956705 11-12 2.059533289 11-13 2.058471648 ( 1.090138032) ( 1.090535577) ( 1.525065806) ( 1.089858078) ( 1.089296281) 11-14 2.058337543 15-16 2.056095485 15-17 2.057298881 15-18 2.058443420 19-20 2.452644717 ( 1.089225316) ( 1.088038870) ( 1.088675680) ( 1.089281344) ( 1.297883686) 21-22 2.684418359 22-23 1.823315498 ( 1.420533015) ( 0.964857006) Bond angles 1- 5- 6 114.60937517 1- 5-15 112.56593239 1- 5-19 101.69468059 2- 1- 3 107.91961312 2-1-4 108.45954047 2-1-5 110.50529331 3-1-4 109.09971504 3-1-5 111.20957495 4- 1- 5 109.58271914 5- 6- 7 106.50318244 5- 6- 8 116.31141520 5- 6-21 111.59074959 5-15-16 111.24457504 5-15-17 109.84267439 5-15-18 109.78645768 5-19-20 113.76900345 6- 5-15 112.37511453 6- 5-19 106.64991169 6- 8- 9 105.41722490 6- 8-10 108.19197435 6- 8-11 117.21851979 6-21-22 109.80216734 7- 6- 8 107.65894673 7- 6-21 108.02060097 8- 6-21 106.45128813 8-11-12 112.16004198 8-11-13 109.82788520 8-11-14 111.39132819 9- 8-10 106.31928803 9- 8-11 109.05275602 10- 8-11 110.03864898 12-11-13 107.10872944 12-11-14 108.29452949 13-11-14 107.87305769 15- 5-19 107.98292062 16-15-17 108.92540718 16-15-18 108.62818395 17-15-18 108.35282275 21-22-23 103.12712515 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 622.27204300 Eigenvalues of metric 1 0.179E-02 0.237E-02 0.346E-02 0.395E-02 0.510E-02 0.743E-02 0.929E-02 0.124E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 773.587 MB (compressed) written to integral file ( 44.0%) Node minimum: 101.450 MB, node maximum: 118.489 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 219653466. AND WROTE 28004882. INTEGRALS IN 81 RECORDS. CPU TIME: 4.09 SEC, REAL TIME: 5.68 SEC SORT2 READ 195246692. AND WROTE 222932170. INTEGRALS IN 2709 RECORDS. CPU TIME: 0.49 SEC, REAL TIME: 1.10 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.88 8.02 0.21 0.51 REAL TIME * 14.25 SEC DISK USED * 3.18 GB SF USED * 0.02 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999552 <12.1|12.1> = 0.999656 <13.1|13.1> = 0.999657 <14.1|14.1> = 0.999567 <15.1|15.1> = 0.999779 <16.1|16.1> = 0.999704 <17.1|17.1> = 0.999866 <18.1|18.1> = 0.999740 <19.1|19.1> = 0.999610 <20.1|20.1> = 0.999072 <21.1|21.1> = 0.998563 <22.1|22.1> = 0.998715 <23.1|23.1> = 0.998572 <24.1|24.1> = 0.998470 <25.1|25.1> = 0.999092 <26.1|26.1> = 0.998436 <27.1|27.1> = 0.998248 <28.1|28.1> = 0.998112 <29.1|29.1> = 0.998702 <30.1|30.1> = 0.998865 <31.1|31.1> = 0.998347 <32.1|32.1> = 0.997743 <33.1|33.1> = 0.998168 <34.1|34.1> = 0.999047 <35.1|35.1> = 0.997793 <36.1|36.1> = 0.998563 <37.1|37.1> = 0.997432 <38.1|38.1> = 0.996053 <39.1|39.1> = 0.996241 <40.1|40.1> = 0.996329 <41.1|41.1> = 0.994970 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 -533.37639934 1632.344005 0.38094 -0.95774 0.01237 0 start 2 0.000D+00 0.115D-01 -533.96492270 1620.791482 0.38550 -0.81348 0.04042 1 diag,B 3 0.190D-01 0.252D-02 -534.01530889 1621.431554 0.43858 -1.05988 0.06592 2 diag,B 4 0.572D-02 0.880D-03 -534.02441284 1620.967035 0.45752 -1.08832 0.08649 3 diag,B 5 0.210D-02 0.341D-03 -534.02652733 1620.949307 0.48649 -1.13611 0.09637 4 diag,B 6 0.917D-03 0.131D-03 -534.02691934 1620.996329 0.50379 -1.15073 0.10691 5 diag,B 7 0.459D-03 0.404D-04 -534.02695760 1620.996222 0.51001 -1.15281 0.10728 6 diag,B 8 0.109D-03 0.186D-04 -534.02697109 1620.996818 0.51370 -1.15297 0.10987 7 orth 9 0.545D-04 0.111D-04 -534.02697615 1621.002400 0.51557 -1.15276 0.11027 8 diag,B 10 0.281D-04 0.603D-05 -534.02697869 1620.999010 0.51669 -1.15249 0.11087 9 diag,B 11 0.228D-04 0.280D-05 -534.02697924 1620.998678 0.51697 -1.15246 0.11108 9 diag,B 12 0.113D-04 0.127D-05 -534.02697937 1620.998205 0.51699 -1.15251 0.11113 9 diag,B 13 0.405D-05 0.960D-06 -534.02697954 1620.998132 0.51704 -1.15253 0.11118 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.026979540180 Nuclear energy 622.27204300 One-electron energy -1966.79808852 Two-electron energy 810.49906599 Virial quotient -1.00026970 !RHF STATE 1.1 Dipole moment 0.51703941 -1.15253358 0.11118042 Dipole moment /Debye 1.31409703 -2.92925629 0.28257393 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.655670 -20.649382 -20.617842 -20.617311 -11.311906 -11.294122 -11.241102 -11.240437 -11.236189 -11.229842 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.553220 -1.485419 -1.234754 -1.179433 -1.070993 -1.032439 -0.963991 -0.938539 -0.847836 -0.774072 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.731383 -0.707711 -0.686283 -0.676007 -0.636367 -0.631396 -0.611509 -0.601074 -0.575942 -0.568451 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.561399 -0.553426 -0.533413 -0.513896 -0.509717 -0.497571 -0.485759 -0.468492 -0.462367 -0.433671 41.1 42.1 43.1 -0.559252 0.171543 0.193266 HOMO 41.1 -0.559252 = -15.2180eV LUMO 42.1 0.171543 = 4.6679eV LUMO-HOMO 0.730796 = 19.8860eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 13.93 5.05 8.02 0.21 0.51 REAL TIME * 20.28 SEC DISK USED * 3.23 GB SF USED * 0.17 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 -0.219374977 -1.592235792 3.185069444 2 H 1.00 1.657442984 -2.387041709 3.427241077 3 H 1.00 -0.271253472 0.216081218 4.161335587 4 H 1.00 -1.583476271 -2.865769414 4.053360976 5 C 6.00 -0.828440792 -1.285412042 0.400310606 6 C 6.00 0.737838199 0.761751763 -0.967840887 7 H 1.00 -0.350738607 1.319524631 -2.629758981 8 C 6.00 3.367526392 -0.025829146 -1.866681713 9 H 1.00 4.117166101 1.611139556 -2.867796373 10 H 1.00 3.147159757 -1.514613374 -3.274485914 11 C 6.00 5.259024391 -0.843896284 0.147933864 12 H 1.00 4.808676334 -2.695015401 0.930380038 13 H 1.00 7.141568691 -0.975659216 -0.674240701 14 H 1.00 5.339255612 0.509927228 1.696313109 15 C 6.00 -0.827609053 -3.782433629 -1.007528652 16 H 1.00 -1.269699412 -3.515762196 -2.997747511 17 H 1.00 1.019844663 -4.673460349 -0.847951596 18 H 1.00 -2.229720729 -5.045967485 -0.186094324 19 O 8.00 -3.477687155 -0.343346027 0.496416058 20 O 8.00 -4.547314253 -0.174623905 -1.704242213 21 O 8.00 1.079497650 2.936984766 0.570075137 22 O 8.00 -1.032044757 4.574261488 0.311588148 23 H 1.00 -2.240454208 3.880403960 1.487508101 Bond lengths in Bohr (Angstrom) 1-2 2.052512900 1-3 2.055674432 1-4 2.058297940 1-5 2.867051406 5-6 2.918209730 ( 1.086143048) ( 1.087816059) ( 1.089204359) ( 1.517178261) ( 1.544250080) 5-15 2.866553483 5-19 2.813402021 6- 7 2.063512003 6- 8 2.888504546 6-21 2.685806303 ( 1.516914772) ( 1.488788229) ( 1.091963523) ( 1.528530774) ( 1.421267483) 8- 9 2.060062326 8-10 2.060813576 8-11 2.881956705 11-12 2.059533289 11-13 2.058471648 ( 1.090138032) ( 1.090535577) ( 1.525065806) ( 1.089858078) ( 1.089296281) 11-14 2.058337543 15-16 2.056095485 15-17 2.057298881 15-18 2.058443420 19-20 2.452644717 ( 1.089225316) ( 1.088038870) ( 1.088675680) ( 1.089281344) ( 1.297883686) 21-22 2.684418359 22-23 1.823315498 ( 1.420533015) ( 0.964857006) Bond angles 1- 5- 6 114.60937517 1- 5-15 112.56593239 1- 5-19 101.69468059 2- 1- 3 107.91961312 2-1-4 108.45954047 2-1-5 110.50529331 3-1-4 109.09971504 3-1-5 111.20957495 4- 1- 5 109.58271914 5- 6- 7 106.50318244 5- 6- 8 116.31141520 5- 6-21 111.59074959 5-15-16 111.24457504 5-15-17 109.84267439 5-15-18 109.78645768 5-19-20 113.76900345 6- 5-15 112.37511453 6- 5-19 106.64991169 6- 8- 9 105.41722490 6- 8-10 108.19197435 6- 8-11 117.21851979 6-21-22 109.80216734 7- 6- 8 107.65894673 7- 6-21 108.02060097 8- 6-21 106.45128813 8-11-12 112.16004198 8-11-13 109.82788520 8-11-14 111.39132819 9- 8-10 106.31928803 9- 8-11 109.05275602 10- 8-11 110.03864898 12-11-13 107.10872944 12-11-14 108.29452949 13-11-14 107.87305769 15- 5-19 107.98292062 16-15-17 108.92540718 16-15-18 108.62818395 17-15-18 108.35282275 21-22-23 103.12712515 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 622.27204300 Eigenvalues of metric 1 0.217E-04 0.515E-04 0.744E-04 0.982E-04 0.115E-03 0.158E-03 0.213E-03 0.239E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14508.884 MB (compressed) written to integral file ( 44.4%) Node minimum: 1952.711 MB, node maximum: 2220.884 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4085777003. AND WROTE 482912000. INTEGRALS IN 1390 RECORDS. CPU TIME: 71.33 SEC, REAL TIME: 102.97 SEC SORT2 READ 3351444758. AND WROTE 3797866281. INTEGRALS IN 52143 RECORDS. CPU TIME: 8.25 SEC, REAL TIME: 16.78 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 115.45 101.52 5.05 8.02 0.21 0.51 REAL TIME * 164.11 SEC DISK USED * 54.73 GB SF USED * 0.17 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999999 <11.1|11.1> = 0.999950 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999952 <17.1|17.1> = 0.999959 <18.1|18.1> = 0.999951 <19.1|19.1> = 0.999949 <20.1|20.1> = 0.999915 <21.1|21.1> = 0.999915 <22.1|22.1> = 0.999900 <23.1|23.1> = 0.999909 <24.1|24.1> = 0.999889 <25.1|25.1> = 0.999900 <26.1|26.1> = 0.999901 <27.1|27.1> = 0.999917 <28.1|28.1> = 0.999910 <29.1|29.1> = 0.999916 <30.1|30.1> = 0.999916 <31.1|31.1> = 0.999912 <32.1|32.1> = 0.999923 <33.1|33.1> = 0.999893 <34.1|34.1> = 0.999892 <35.1|35.1> = 0.999889 <36.1|36.1> = 0.999893 <37.1|37.1> = 0.999876 <38.1|38.1> = 0.999853 <39.1|39.1> = 0.999834 <40.1|40.1> = 0.999844 <41.1|41.1> = 0.999825 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 -534.11414343 1620.997561 0.51991 -1.15330 0.11139 0 start 2 0.000D+00 0.277D-02 -534.16713161 1621.644123 0.52870 -1.12016 0.11952 1 diag,B 3 0.963D-02 0.434D-03 -534.17045460 1621.216740 0.53913 -1.12878 0.11769 2 diag,B 4 0.232D-02 0.950D-04 -534.17081281 1621.170601 0.55245 -1.14882 0.11297 3 diag,B 5 0.624D-03 0.294D-04 -534.17085183 1621.090592 0.56061 -1.15882 0.11455 4 diag,B 6 0.171D-03 0.112D-04 -534.17085660 1621.092982 0.56373 -1.16360 0.11307 5 diag,B 7 0.649D-04 0.445D-05 -534.17085747 1621.093237 0.56533 -1.16562 0.11354 6 diag,B 8 0.281D-04 0.199D-05 -534.17085775 1621.092972 0.56606 -1.16651 0.11344 7 orth 9 0.113D-04 0.956D-06 -534.17085787 1621.093386 0.56620 -1.16672 0.11341 8 diag,B 10 0.423D-05 0.711D-06 -534.17085807 1621.093422 0.56618 -1.16672 0.11335 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.170858068951 Nuclear energy 622.27204300 One-electron energy -1966.98961227 Two-electron energy 810.54671120 Virial quotient -1.00098413 !RHF STATE 1.1 Dipole moment 0.56618110 -1.16671602 0.11334602 Dipole moment /Debye 1.43899457 -2.96530209 0.28807799 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.657183 -20.652266 -20.620394 -20.619929 -11.313431 -11.294415 -11.236829 -11.234433 -11.230014 -11.223821 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.551420 -1.486872 -1.236200 -1.179382 -1.071033 -1.032371 -0.963838 -0.939092 -0.848442 -0.776326 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.734885 -0.710551 -0.688409 -0.679212 -0.639506 -0.634246 -0.613898 -0.603111 -0.579124 -0.570583 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.563358 -0.555046 -0.535929 -0.515864 -0.512589 -0.499876 -0.488478 -0.472007 -0.465364 -0.437065 41.1 42.1 43.1 -0.562615 0.041769 0.049896 HOMO 41.1 -0.562615 = -15.3095eV LUMO 42.1 0.041769 = 1.1366eV LUMO-HOMO 0.604384 = 16.4461eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 7.59 700 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 * 191.93 76.48 101.52 5.05 8.02 0.21 0.51 REAL TIME * 261.67 SEC DISK USED * 54.93 GB SF USED * 0.70 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: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 425.43 sec, npass= 1 Memory used:1303.34 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= 1.48D-16, Step= 1.93D-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: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 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 20.42 sec Construction of ABS: Pseudo-inverse stability 4.13E-10 Smallest eigenvalue of S 9.62E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 6.42E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 9.62E-06 (threshold= 9.62E-06, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 8.66E-10 Smallest eigenvalue of S 1.16E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.16E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.16E-06 (threshold= 1.16E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.99 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.24 sec TOTAL ALPHA BETA Singles Contributions MO -0.004350988 -0.002165505 -0.002185484 Singles Contributions CABS -0.023736520 -0.011910946 -0.011825575 Pure DF-RHF relaxation -0.023439152 CPU time for singles 9.27 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 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 420.73 sec CPU time for F12 matrices 264.50 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 1.52932236 -2.18955910 -536.38385632 -2.2130E+00 5.27E-01 12.53 1 1 1 0 0 2 1.52936764 -2.18909443 -536.38339165 4.6467E-04 1.43E-04 65.49 0 0 0 1 1 3 1.52969355 -2.18949475 -536.38379197 -4.0032E-04 1.21E-06 130.17 0 0 0 2 2 4 1.52970063 -2.18949735 -536.38379457 -2.6075E-06 6.95E-09 204.50 0 0 0 3 3 5 1.52970146 -2.18949737 -536.38379459 -1.4900E-08 7.34E-11 292.81 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53324987 -2.20082004 -536.39511726 -1.1323E-02 5.06E-04 366.53 1 1 1 1 1 7 1.53324784 -2.20082127 -536.39511849 -1.2370E-06 1.78E-08 455.93 1 1 1 2 2 8 1.53324826 -2.20082108 -536.39511830 1.9650E-07 4.73E-11 557.21 1 1 1 3 3 CPU time for iterative RMP2-F12 557.21 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377476605 -0.329674949 -0.025179151 -0.022622505 RMP2-F12/3*C(FIX) -0.366152896 -0.321589935 -0.023511047 -0.021051914 RMP2-F12/3*C(DX) -0.370871204 -0.326172272 -0.023595190 -0.021103742 RMP2-F12/3*C(FIX,DX) -0.407828988 -0.361756717 -0.024419048 -0.021653223 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.818993484 -1.361924540 -0.231874789 -0.225194155 RMP2-F12/3C(FIX) -2.196470089 -1.691599489 -0.257053940 -0.247816660 RMP2-F12/3*C(FIX) -2.185146380 -1.683514475 -0.255385836 -0.246246070 RMP2-F12/3*C(DX) -2.189864688 -1.688096812 -0.255469979 -0.246297897 RMP2-F12/3*C(FIX,DX) -2.226822472 -1.723681257 -0.256293837 -0.246847378 Reference energy -534.170858068944 CABS relaxation correction to RHF -0.023439152228 New reference energy -534.194297221172 RMP2-F12 singles (MO) energy -0.004350988215 RMP2-F12 pair energy -2.196470089113 RMP2-F12 correlation energy -2.200821077328 RMP2-F12/3C(FIX) energy -536.395118298500 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52404967 -1.81712550 -535.98798357 -1.81712550 -0.00594574 0.17D-04 0.22D-02 1 1 1835.78 2 1.52914352 -1.82350143 -535.99435950 -0.00637593 -0.00000662 0.52D-06 0.26D-05 2 2 1927.52 3 1.52924857 -1.82357314 -535.99443121 -0.00007171 -0.00000004 0.23D-07 0.99D-08 3 3 2022.07 4 1.52924932 -1.82357272 -535.99443079 0.00000042 0.00000000 0.69D-09 0.11D-09 4 4 2127.40 Norm of t1 vector: 0.03706055 S-energy: -0.00359878 T1 diagnostic: 0.00040993 Norm of t2 vector: 0.72655064 P-energy: -1.81997394 Alpha-Beta: -1.36365639 Alpha-Alpha: -0.23166807 Beta-Beta: -0.22464947 Spin contamination 0.00000000 Reference energy -534.194297221176 RHF-RMP2 correlation energy -1.823572722121 !RHF-RMP2 energy -536.017869943297 (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 1.52553270 -1.79523727 -535.96609534 -1.79523727 -0.05258443 0.11D-01 0.90D-02 0 0 4352.80 2 1.56747950 -1.83953242 -536.01039049 -0.04429515 -0.00542081 0.87D-03 0.15D-02 1 1 6621.67 3 1.58987825 -1.85003139 -536.02088946 -0.01049897 -0.00117235 0.83D-03 0.13D-03 2 2 10484.76 4 1.60492197 -1.85664149 -536.02749956 -0.00661010 -0.00033084 0.24D-03 0.38D-04 3 3 14901.63 5 1.61692975 -1.85815619 -536.02901425 -0.00151470 -0.00009952 0.89D-04 0.72D-05 4 4 19604.19 6 1.62480667 -1.85881214 -536.02967021 -0.00065595 -0.00002230 0.13D-04 0.36D-05 5 5 23461.86 7 1.62911642 -1.85926550 -536.03012356 -0.00045336 -0.00000302 0.20D-05 0.46D-06 6 6 28588.58 8 1.62956829 -1.85927804 -536.03013611 -0.00001254 -0.00000067 0.36D-06 0.13D-06 6 2 31718.42 9 1.62988853 -1.85931271 -536.03017077 -0.00003467 -0.00000017 0.13D-06 0.22D-07 6 1 37584.83 10 1.62993427 -1.85931639 -536.03017445 -0.00000368 -0.00000004 0.36D-07 0.47D-08 6 3 40467.04 11 1.62994099 -1.85931284 -536.03017091 0.00000355 -0.00000002 0.18D-07 0.17D-08 6 4 43876.71 12 1.62995074 -1.85931128 -536.03016935 0.00000156 -0.00000001 0.12D-07 0.60D-09 6 2 46180.06 13 1.62994307 -1.85930896 -536.03016703 0.00000232 -0.00000001 0.78D-08 0.40D-09 6 5 49585.46 14 1.62995273 -1.85930944 -536.03016751 -0.00000048 0.00000000 0.36D-08 0.27D-09 6 6 53061.03 Norm of t1 vector: 0.23201122 S-energy: -0.00427606 T1 diagnostic: 0.02055138 D1 diagnostic: 0.13182695 Norm of t2 vector: 0.75902801 P-energy: -1.85503338 Alpha-Beta: -1.44022095 Alpha-Alpha: -0.20897471 Beta-Beta: -0.20583772 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 16 1 1 -0.08656489 18 1 1 -0.08214228 21 1 1 -0.06015752 30 1 1 -0.05686486 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.170858068948 CABS relaxation correction to RHF -0.023439152228 New reference energy -534.194297221176 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004276064952 RCCSD-F12a pair energy -2.220049495010 RCCSD-F12a correlation energy -2.224325559962 Triples (T) contribution -0.075760792571 Total correlation energy -2.300086352533 RHF-RCCSD-F12a energy -536.418622781139 RHF-RCCSD[T]-F12a energy -536.498771797133 RHF-RCCSD-T-F12a energy -536.493288032172 !RHF-RCCSD(T)-F12a energy -536.494383573710 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (14 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 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 9.69 700 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 * 138523.51 138331.57 76.48 101.52 5.05 8.02 0.21 0.51 REAL TIME * 170312.28 SEC DISK USED * 229.57 GB SF USED * 172.11 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.49438357 -534.17085807 -534.02697954 -527.30365774 ********************************************************************************************************************************** Variable memory released