Primary working directories : /scratch/8109227 Secondary working directories : /scratch/8109227 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-16ooh/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-16ooh/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node119.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -0.9397073004 -1.706573608 -1.0664150716 H -0.865214032 -1.0973759748 -1.9656270613 H -0.1520346314 -2.45738795 -1.0952720625 H -1.8994856398 -2.2194341221 -1.0599214244 C -0.7895606429 -0.8559173871 0.1735532286 H -0.8363931845 -1.4552259266 1.083206441 C 0.4714155004 0.0107802237 0.212479833 H 0.4102722284 0.6657824625 1.0841652046 C 1.7404404278 -0.828837102 0.2745975357 H 1.8851979283 -1.3172912597 -0.6911730612 H 1.5928651243 -1.6226116071 1.010277949 C 2.9694187464 -0.0035137634 0.6291892599 H 2.8680297256 0.4405415818 1.6201555978 H 3.8653702981 -0.6230825658 0.6281558516 H 3.1114307903 0.8023623073 -0.0889649495 O -1.966140917 0.0088219493 0.2065654013 O -2.1783677543 0.5069910778 1.3900184216 H -1.0057242679 1.843384551 -1.0000521367 O 0.57972236 0.8242341195 -0.9482403829 O -0.1016487593 2.0531529938 -0.7377785741 } 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= 0.22 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node119.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 15-Nov-17 TIME: 11:50:53 ********************************************************************************************************************************** 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 -1.775789441 -3.224956742 -2.015232428 2 H 1.00 -1.635017566 -2.073740056 -3.714496822 3 H 1.00 -0.287303816 -4.643790224 -2.069764238 4 H 1.00 -3.589507650 -4.194122658 -2.002961213 5 C 6.00 -1.492053379 -1.617449453 0.327968071 6 H 1.00 -1.580554057 -2.749978461 2.046963517 7 C 6.00 0.890846190 0.020371670 0.401528693 8 H 1.00 0.775302151 1.258146517 2.048775318 9 C 6.00 3.288955757 -1.566275130 0.518914139 10 H 1.00 3.562507788 -2.489319716 -1.306127795 11 H 1.00 3.010078849 -3.066291555 1.909148640 12 C 6.00 5.611388200 -0.006640051 1.188995386 13 H 1.00 5.419790718 0.832502939 3.061650370 14 H 1.00 7.304491260 -1.177455407 1.187042527 15 H 1.00 5.879752071 1.516245019 -0.168119390 16 O 8.00 -3.715467869 0.016671068 0.390352037 17 O 8.00 -4.116518469 0.958074288 2.626754134 18 H 1.00 -1.900543430 3.483491956 -1.889824656 19 O 8.00 1.095516493 1.557576754 -1.791914630 20 O 8.00 -0.192088317 3.879896864 -1.394199451 Bond lengths in Bohr (Angstrom) 1-2 2.057332269 1-3 2.057097865 1-4 2.056454933 1-5 2.855726601 5-6 2.060436766 ( 1.088693348) ( 1.088569307) ( 1.088229082) ( 1.511185432) ( 1.090336177) 5- 7 2.892417597 5-16 2.760038701 7- 8 2.063700182 7- 9 2.877873678 7-19 2.686276794 ( 1.530601471) ( 1.460549576) ( 1.092063102) ( 1.522905161) ( 1.421516456) 9-10 2.063400126 9-11 2.064115688 9-12 2.876658290 12-13 2.060996662 12-14 2.058497117 ( 1.091904320) ( 1.092282979) ( 1.522262005) ( 1.090632461) ( 1.089309759) 12-15 2.057415519 16-17 2.459385279 18-20 1.822525739 19-20 2.685009163 ( 1.088737402) ( 1.301450638) ( 0.964439084) ( 1.420845655) Bond angles 1- 5- 6 111.77008025 1- 5- 7 114.92718833 1- 5-16 105.77043228 2- 1- 3 108.33316795 2-1-4 109.20745518 2-1-5 110.85080360 3-1-4 108.25701183 3-1-5 109.76173375 4- 1- 5 110.36622538 5- 7- 8 108.28836867 5- 7- 9 112.04615065 5- 7-19 111.47123990 5-16-17 112.24377498 6- 5- 7 108.99031666 6- 5-16 105.78168698 7- 5-16 109.13757352 7- 9-10 108.72500424 7- 9-11 108.39363177 7- 9-12 112.54052943 7-19-20 109.72213016 8- 7- 9 110.16799645 8- 7-19 108.22823570 9- 7-19 106.57732861 9-12-13 110.93717690 9-12-14 110.82034357 9-12-15 110.66885799 10- 9-11 106.77087503 10- 9-12 109.97026481 11- 9-12 110.25434536 13-12-14 107.99305640 13-12-15 108.06500134 14-12-15 108.24562633 18-20-19 102.77563990 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 509.28187936 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.232E+00 0.257E+00 0.290E+00 0.343E+00 0.351E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 68.9%) 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 1401228. AND WROTE 160657. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1125557. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 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 * 0.46 0.34 REAL TIME * 1.58 SEC DISK USED * 33.69 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 -488.60336079 1375.983483 0.32961 -1.79232 -0.39505 0 start 2 0.000D+00 0.818D-02 -488.69800603 1375.133074 0.31547 -1.16089 0.03202 1 diag,B 3 0.128D-01 0.273D-02 -488.71332491 1374.161631 0.21227 -0.99977 0.03633 2 diag,B 4 0.405D-02 0.135D-02 -488.72203329 1373.775048 0.13860 -0.90519 0.11334 3 diag,B 5 0.324D-02 0.841D-03 -488.72644673 1373.754172 0.09336 -0.89124 0.15262 4 diag,B 6 0.234D-02 0.538D-03 -488.72897539 1373.716835 0.06104 -0.88615 0.17154 5 diag,B 7 0.302D-02 0.119D-03 -488.72901710 1373.746196 0.06863 -0.88132 0.17580 6 fixocc 8 0.268D-03 0.597D-04 -488.72902826 1373.733758 0.06649 -0.88070 0.17357 7 diag,B 9 0.310D-03 0.228D-04 -488.72902995 1373.739727 0.06768 -0.88047 0.17445 8 diag,B 10 0.892D-04 0.535D-05 -488.72903012 1373.739216 0.06767 -0.88042 0.17440 9 orth 11 0.192D-04 0.353D-05 -488.72903025 1373.739303 0.06769 -0.88039 0.17443 9 diag,B 12 0.133D-04 0.317D-05 -488.72903046 1373.739203 0.06763 -0.88039 0.17442 9 diag,B 13 0.214D-04 0.288D-05 -488.72903090 1373.739379 0.06759 -0.88040 0.17446 9 diag,B 14 0.550D-04 0.228D-05 -488.72903139 1373.739423 0.06764 -0.88037 0.17447 9 diag,B 15 0.101D-03 0.120D-05 -488.72903148 1373.739399 0.06768 -0.88030 0.17447 9 diag,B 16 0.492D-04 0.565D-06 -488.72903149 1373.739389 0.06768 -0.88027 0.17447 9 diag,B 17 0.158D-04 0.221D-06 -488.72903149 1373.739368 0.06768 -0.88026 0.17447 9 diag,B 18 0.380D-05 0.649D-07 -488.72903149 1373.739359 0.06768 -0.88026 0.17446 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729031489631 Nuclear energy 509.28187936 One-electron energy -1684.88059055 Two-electron energy 686.86967970 Virial quotient -1.00912145 !RHF STATE 1.1 Dipole moment 0.06768189 -0.88025950 0.17446366 Dipole moment /Debye 0.17201894 -2.23724995 0.44341335 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.352875 -20.341716 -20.313217 -20.310798 -11.120637 -11.113049 -11.062411 -11.060793 -11.042563 -1.467062 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.407257 -1.162243 -1.096684 -1.015003 -0.962919 -0.897085 -0.811013 -0.748684 -0.668264 -0.620310 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.617529 -0.585951 -0.581945 -0.560763 -0.531066 -0.523606 -0.511236 -0.498213 -0.488215 -0.468612 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.463590 -0.447992 -0.423151 -0.364449 -0.356851 -0.340359 -0.465004 0.457447 0.475874 HOMO 37.1 -0.465004 = -12.6534eV LUMO 38.1 0.457447 = 12.4478eV LUMO-HOMO 0.922451 = 25.1012eV ********************************************************************************************************************************** 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 * 0.60 0.14 0.34 REAL TIME * 2.05 SEC DISK USED * 98.09 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 -1.775789441 -3.224956742 -2.015232428 2 H 1.00 -1.635017566 -2.073740056 -3.714496822 3 H 1.00 -0.287303816 -4.643790224 -2.069764238 4 H 1.00 -3.589507650 -4.194122658 -2.002961213 5 C 6.00 -1.492053379 -1.617449453 0.327968071 6 H 1.00 -1.580554057 -2.749978461 2.046963517 7 C 6.00 0.890846190 0.020371670 0.401528693 8 H 1.00 0.775302151 1.258146517 2.048775318 9 C 6.00 3.288955757 -1.566275130 0.518914139 10 H 1.00 3.562507788 -2.489319716 -1.306127795 11 H 1.00 3.010078849 -3.066291555 1.909148640 12 C 6.00 5.611388200 -0.006640051 1.188995386 13 H 1.00 5.419790718 0.832502939 3.061650370 14 H 1.00 7.304491260 -1.177455407 1.187042527 15 H 1.00 5.879752071 1.516245019 -0.168119390 16 O 8.00 -3.715467869 0.016671068 0.390352037 17 O 8.00 -4.116518469 0.958074288 2.626754134 18 H 1.00 -1.900543430 3.483491956 -1.889824656 19 O 8.00 1.095516493 1.557576754 -1.791914630 20 O 8.00 -0.192088317 3.879896864 -1.394199451 Bond lengths in Bohr (Angstrom) 1-2 2.057332269 1-3 2.057097865 1-4 2.056454933 1-5 2.855726601 5-6 2.060436766 ( 1.088693348) ( 1.088569307) ( 1.088229082) ( 1.511185432) ( 1.090336177) 5- 7 2.892417597 5-16 2.760038701 7- 8 2.063700182 7- 9 2.877873678 7-19 2.686276794 ( 1.530601471) ( 1.460549576) ( 1.092063102) ( 1.522905161) ( 1.421516456) 9-10 2.063400126 9-11 2.064115688 9-12 2.876658290 12-13 2.060996662 12-14 2.058497117 ( 1.091904320) ( 1.092282979) ( 1.522262005) ( 1.090632461) ( 1.089309759) 12-15 2.057415519 16-17 2.459385279 18-20 1.822525739 19-20 2.685009163 ( 1.088737402) ( 1.301450638) ( 0.964439084) ( 1.420845655) Bond angles 1- 5- 6 111.77008025 1- 5- 7 114.92718833 1- 5-16 105.77043228 2- 1- 3 108.33316795 2-1-4 109.20745518 2-1-5 110.85080360 3-1-4 108.25701183 3-1-5 109.76173375 4- 1- 5 110.36622538 5- 7- 8 108.28836867 5- 7- 9 112.04615065 5- 7-19 111.47123990 5-16-17 112.24377498 6- 5- 7 108.99031666 6- 5-16 105.78168698 7- 5-16 109.13757352 7- 9-10 108.72500424 7- 9-11 108.39363177 7- 9-12 112.54052943 7-19-20 109.72213016 8- 7- 9 110.16799645 8- 7-19 108.22823570 9- 7-19 106.57732861 9-12-13 110.93717690 9-12-14 110.82034357 9-12-15 110.66885799 10- 9-11 106.77087503 10- 9-12 109.97026481 11- 9-12 110.25434536 13-12-14 107.99305640 13-12-15 108.06500134 14-12-15 108.24562633 18-20-19 102.77563990 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 509.28187936 Eigenvalues of metric 1 0.177E-02 0.284E-02 0.415E-02 0.551E-02 0.853E-02 0.101E-01 0.122E-01 0.132E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 467.927 MB (compressed) written to integral file ( 43.9%) Node minimum: 62.390 MB, node maximum: 69.992 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 133360557. AND WROTE 16724102. INTEGRALS IN 49 RECORDS. CPU TIME: 2.28 SEC, REAL TIME: 3.03 SEC SORT2 READ 117311009. AND WROTE 135655156. INTEGRALS IN 1869 RECORDS. CPU TIME: 0.26 SEC, REAL TIME: 0.45 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.98 4.38 0.14 0.34 REAL TIME * 7.66 SEC DISK USED * 1.93 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999557 <11.1|11.1> = 0.999651 <12.1|12.1> = 0.999628 <13.1|13.1> = 0.999486 <14.1|14.1> = 0.999807 <15.1|15.1> = 0.999717 <16.1|16.1> = 0.999744 <17.1|17.1> = 0.999634 <18.1|18.1> = 0.999277 <19.1|19.1> = 0.998633 <20.1|20.1> = 0.998392 <21.1|21.1> = 0.998096 <22.1|22.1> = 0.998666 <23.1|23.1> = 0.998128 <24.1|24.1> = 0.997937 <25.1|25.1> = 0.998097 <26.1|26.1> = 0.998469 <27.1|27.1> = 0.998747 <28.1|28.1> = 0.997781 <29.1|29.1> = 0.998023 <30.1|30.1> = 0.997636 <31.1|31.1> = 0.999044 <32.1|32.1> = 0.998396 <33.1|33.1> = 0.997388 <34.1|34.1> = 0.995869 <35.1|35.1> = 0.996000 <36.1|36.1> = 0.996407 <37.1|37.1> = 0.994845 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 -494.37815870 1380.882736 0.11506 -0.89770 0.22255 0 start 2 0.000D+00 0.126D-01 -494.93603175 1369.394491 0.14477 -0.77636 0.12794 1 diag,B 3 0.203D-01 0.277D-02 -494.98411368 1370.327923 0.12079 -1.02842 0.18747 2 diag,B 4 0.612D-02 0.979D-03 -494.99314716 1369.766765 0.12760 -1.06026 0.16429 3 diag,B 5 0.228D-02 0.379D-03 -494.99523645 1369.808520 0.13999 -1.10793 0.16237 4 diag,B 6 0.102D-02 0.141D-03 -494.99559820 1369.827783 0.15194 -1.12415 0.15078 5 diag,B 7 0.492D-03 0.425D-04 -494.99563073 1369.833731 0.15717 -1.12607 0.14949 6 diag,B 8 0.106D-03 0.197D-04 -494.99564270 1369.832982 0.16027 -1.12706 0.14610 7 orth 9 0.534D-04 0.117D-04 -494.99564738 1369.836695 0.16210 -1.12717 0.14510 8 diag,B 10 0.286D-04 0.628D-05 -494.99564954 1369.834146 0.16304 -1.12724 0.14428 9 diag,B 11 0.228D-04 0.277D-05 -494.99564995 1369.833547 0.16323 -1.12734 0.14406 9 diag,B 12 0.104D-04 0.128D-05 -494.99565005 1369.833315 0.16321 -1.12740 0.14403 9 diag,B 13 0.388D-05 0.969D-06 -494.99565019 1369.833128 0.16324 -1.12745 0.14398 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995650186352 Nuclear energy 509.28187936 One-electron energy -1689.19409358 Two-electron energy 684.91656403 Virial quotient -1.00024104 !RHF STATE 1.1 Dipole moment 0.16323786 -1.12745255 0.14398249 Dipole moment /Debye 0.41488209 -2.86551084 0.36594302 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660789 -20.655394 -20.620605 -20.618498 -11.307296 -11.294850 -11.241634 -11.240643 -11.224927 -1.558058 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.487016 -1.236802 -1.179812 -1.066329 -1.018146 -0.941337 -0.857444 -0.804756 -0.740646 -0.705515 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.688506 -0.680441 -0.650676 -0.636261 -0.601385 -0.588876 -0.567989 -0.564073 -0.541297 -0.530268 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.513904 -0.497356 -0.489222 -0.476315 -0.469233 -0.440821 -0.566633 0.171566 0.193322 HOMO 37.1 -0.566633 = -15.4189eV LUMO 38.1 0.171566 = 4.6685eV LUMO-HOMO 0.738199 = 20.0874eV ********************************************************************************************************************************** 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 * 7.69 2.71 4.38 0.14 0.34 REAL TIME * 10.59 SEC DISK USED * 1.97 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 -1.775789441 -3.224956742 -2.015232428 2 H 1.00 -1.635017566 -2.073740056 -3.714496822 3 H 1.00 -0.287303816 -4.643790224 -2.069764238 4 H 1.00 -3.589507650 -4.194122658 -2.002961213 5 C 6.00 -1.492053379 -1.617449453 0.327968071 6 H 1.00 -1.580554057 -2.749978461 2.046963517 7 C 6.00 0.890846190 0.020371670 0.401528693 8 H 1.00 0.775302151 1.258146517 2.048775318 9 C 6.00 3.288955757 -1.566275130 0.518914139 10 H 1.00 3.562507788 -2.489319716 -1.306127795 11 H 1.00 3.010078849 -3.066291555 1.909148640 12 C 6.00 5.611388200 -0.006640051 1.188995386 13 H 1.00 5.419790718 0.832502939 3.061650370 14 H 1.00 7.304491260 -1.177455407 1.187042527 15 H 1.00 5.879752071 1.516245019 -0.168119390 16 O 8.00 -3.715467869 0.016671068 0.390352037 17 O 8.00 -4.116518469 0.958074288 2.626754134 18 H 1.00 -1.900543430 3.483491956 -1.889824656 19 O 8.00 1.095516493 1.557576754 -1.791914630 20 O 8.00 -0.192088317 3.879896864 -1.394199451 Bond lengths in Bohr (Angstrom) 1-2 2.057332269 1-3 2.057097865 1-4 2.056454933 1-5 2.855726601 5-6 2.060436766 ( 1.088693348) ( 1.088569307) ( 1.088229082) ( 1.511185432) ( 1.090336177) 5- 7 2.892417597 5-16 2.760038701 7- 8 2.063700182 7- 9 2.877873678 7-19 2.686276794 ( 1.530601471) ( 1.460549576) ( 1.092063102) ( 1.522905161) ( 1.421516456) 9-10 2.063400126 9-11 2.064115688 9-12 2.876658290 12-13 2.060996662 12-14 2.058497117 ( 1.091904320) ( 1.092282979) ( 1.522262005) ( 1.090632461) ( 1.089309759) 12-15 2.057415519 16-17 2.459385279 18-20 1.822525739 19-20 2.685009163 ( 1.088737402) ( 1.301450638) ( 0.964439084) ( 1.420845655) Bond angles 1- 5- 6 111.77008025 1- 5- 7 114.92718833 1- 5-16 105.77043228 2- 1- 3 108.33316795 2-1-4 109.20745518 2-1-5 110.85080360 3-1-4 108.25701183 3-1-5 109.76173375 4- 1- 5 110.36622538 5- 7- 8 108.28836867 5- 7- 9 112.04615065 5- 7-19 111.47123990 5-16-17 112.24377498 6- 5- 7 108.99031666 6- 5-16 105.78168698 7- 5-16 109.13757352 7- 9-10 108.72500424 7- 9-11 108.39363177 7- 9-12 112.54052943 7-19-20 109.72213016 8- 7- 9 110.16799645 8- 7-19 108.22823570 9- 7-19 106.57732861 9-12-13 110.93717690 9-12-14 110.82034357 9-12-15 110.66885799 10- 9-11 106.77087503 10- 9-12 109.97026481 11- 9-12 110.25434536 13-12-14 107.99305640 13-12-15 108.06500134 14-12-15 108.24562633 18-20-19 102.77563990 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 509.28187936 Eigenvalues of metric 1 0.356E-04 0.709E-04 0.108E-03 0.207E-03 0.238E-03 0.278E-03 0.331E-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 8946.450 MB (compressed) written to integral file ( 44.1%) Node minimum: 1230.766 MB, node maximum: 1344.012 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 2533571295. AND WROTE 291530868. INTEGRALS IN 839 RECORDS. CPU TIME: 39.59 SEC, REAL TIME: 53.74 SEC SORT2 READ 2033359530. AND WROTE 2330089245. INTEGRALS IN 32865 RECORDS. CPU TIME: 4.58 SEC, REAL TIME: 7.97 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 * 63.85 56.16 2.71 4.38 0.14 0.34 REAL TIME * 85.63 SEC DISK USED * 33.31 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> = 0.999949 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999948 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999934 <19.1|19.1> = 0.999911 <20.1|20.1> = 0.999887 <21.1|21.1> = 0.999896 <22.1|22.1> = 0.999882 <23.1|23.1> = 0.999914 <24.1|24.1> = 0.999891 <25.1|25.1> = 0.999894 <26.1|26.1> = 0.999909 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999908 <30.1|30.1> = 0.999884 <31.1|31.1> = 0.999881 <32.1|32.1> = 0.999904 <33.1|33.1> = 0.999878 <34.1|34.1> = 0.999845 <35.1|35.1> = 0.999826 <36.1|36.1> = 0.999842 <37.1|37.1> = 0.999821 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.07756356 1369.839112 0.16633 -1.12901 0.14331 0 start 2 0.000D+00 0.299D-02 -495.12753844 1370.390375 0.18004 -1.10781 0.11565 1 diag,B 3 0.843D-02 0.475D-03 -495.13081444 1370.022681 0.18705 -1.12063 0.11724 2 diag,B 4 0.216D-02 0.106D-03 -495.13117894 1369.961977 0.19516 -1.14247 0.12401 3 diag,B 5 0.529D-03 0.326D-04 -495.13121763 1369.890762 0.20021 -1.15305 0.12302 4 diag,B 6 0.142D-03 0.127D-04 -495.13122248 1369.892149 0.20266 -1.15747 0.12470 5 diag,B 7 0.550D-04 0.505D-05 -495.13122346 1369.892146 0.20383 -1.15971 0.12427 6 diag,B 8 0.239D-04 0.232D-05 -495.13122380 1369.892055 0.20446 -1.16056 0.12432 7 orth 9 0.908D-05 0.120D-05 -495.13122397 1369.892338 0.20458 -1.16079 0.12433 8 diag,B 10 0.434D-05 0.982D-06 -495.13122413 1369.892303 0.20464 -1.16085 0.12433 9 diag,B 11 0.283D-05 0.906D-06 -495.13122435 1369.892190 0.20465 -1.16089 0.12434 9 diag,B 12 0.300D-05 0.842D-06 -495.13122479 1369.892088 0.20468 -1.16091 0.12433 9 diag,B 13 0.677D-05 0.714D-06 -495.13122538 1369.891943 0.20468 -1.16090 0.12429 9 diag,B 14 0.124D-04 0.497D-06 -495.13122569 1369.891761 0.20468 -1.16088 0.12424 9 diag,B 15 0.122D-04 0.256D-06 -495.13122575 1369.891783 0.20470 -1.16090 0.12421 9 diag,B 16 0.596D-05 0.117D-06 -495.13122575 1369.891712 0.20470 -1.16092 0.12420 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.131225751192 Nuclear energy 509.28187936 One-electron energy -1689.35896113 Two-electron energy 684.94585602 Virial quotient -1.00100511 !RHF STATE 1.1 Dipole moment 0.20470458 -1.16092185 0.12420280 Dipole moment /Debye 0.52027305 -2.95057575 0.31567135 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663010 -20.658758 -20.623053 -20.621314 -11.307141 -11.295150 -11.238046 -11.234521 -11.218752 -1.556488 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488538 -1.238287 -1.179922 -1.066608 -1.018266 -0.941761 -0.858044 -0.806413 -0.744166 -0.708642 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.691373 -0.683266 -0.653864 -0.639812 -0.603821 -0.591740 -0.570741 -0.566446 -0.543467 -0.532722 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.516490 -0.499578 -0.491870 -0.479699 -0.472637 -0.444243 -0.569916 0.044169 0.051987 HOMO 37.1 -0.569916 = -15.5082eV LUMO 38.1 0.044169 = 1.2019eV LUMO-HOMO 0.614085 = 16.7101eV ********************************************************************************************************************************** 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 * 125.44 61.59 56.16 2.71 4.38 0.14 0.34 REAL TIME * 150.65 SEC DISK USED * 33.48 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: 227.78 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 11.59 sec Construction of ABS: Pseudo-inverse stability 1.18E-10 Smallest eigenvalue of S 1.39E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.40E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.39E-05 (threshold= 1.39E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.09E-10 Smallest eigenvalue of S 1.71E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.71E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.71E-06 (threshold= 1.71E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.28 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.84 sec TOTAL ALPHA BETA Singles Contributions MO -0.004327720 -0.002153818 -0.002173902 Singles Contributions CABS -0.022083347 -0.011094672 -0.010988675 Pure DF-RHF relaxation -0.021783674 CPU time for singles 4.62 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 221.81 sec CPU time for F12 matrices 148.77 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 1.47305693 -1.98964207 -497.14265150 -2.0114E+00 4.71E-01 8.52 1 1 1 0 0 2 1.47301924 -1.98912005 -497.14212947 5.2203E-04 1.39E-04 47.46 0 0 0 1 1 3 1.47333695 -1.98951190 -497.14252133 -3.9186E-04 1.18E-06 96.23 0 0 0 2 2 4 1.47334328 -1.98951444 -497.14252387 -2.5392E-06 6.99E-09 153.12 0 0 0 3 3 5 1.47334410 -1.98951446 -497.14252388 -1.4878E-08 7.46E-11 216.03 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47644821 -1.99960823 -497.15261765 -1.0094E-02 4.56E-04 263.26 1 1 1 1 1 7 1.47644600 -1.99960944 -497.15261886 -1.2118E-06 1.75E-08 319.01 1 1 1 2 2 8 1.47644639 -1.99960924 -497.15261867 1.9420E-07 4.72E-11 382.52 1 1 1 3 3 CPU time for iterative RMP2-F12 382.52 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347543653 -0.303139085 -0.023474081 -0.020930487 RMP2-F12/3*C(FIX) -0.337448865 -0.295985337 -0.021955817 -0.019507710 RMP2-F12/3*C(DX) -0.342102154 -0.300501838 -0.022039869 -0.019560446 RMP2-F12/3*C(FIX,DX) -0.377650086 -0.334542995 -0.022930391 -0.020176700 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.647737870 -1.232792218 -0.210898120 -0.204047532 RMP2-F12/3C(FIX) -1.995281523 -1.535931303 -0.234372201 -0.224978019 RMP2-F12/3*C(FIX) -1.985186735 -1.528777555 -0.232853937 -0.223555243 RMP2-F12/3*C(DX) -1.989840024 -1.533294056 -0.232937989 -0.223607978 RMP2-F12/3*C(FIX,DX) -2.025387956 -1.567335213 -0.233828511 -0.224224232 Reference energy -495.131225751194 CABS relaxation correction to RHF -0.021783674464 New reference energy -495.153009425658 RMP2-F12 singles (MO) energy -0.004327720366 RMP2-F12 pair energy -1.995281522664 RMP2-F12 correlation energy -1.999609243029 RMP2-F12/3C(FIX) energy -497.152618668687 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46831641 -1.64652223 -496.77774798 -1.64652223 -0.00525819 0.17D-04 0.19D-02 1 1 1088.48 2 1.47278856 -1.65215768 -496.78338343 -0.00563545 -0.00000603 0.50D-06 0.23D-05 2 2 1152.11 3 1.47288263 -1.65222224 -496.78344799 -0.00006456 -0.00000004 0.23D-07 0.92D-08 3 3 1201.22 4 1.47288345 -1.65222194 -496.78344769 0.00000030 0.00000000 0.68D-09 0.11D-09 4 4 1254.44 Norm of t1 vector: 0.03689260 S-energy: -0.00357795 T1 diagnostic: 0.00043010 Norm of t2 vector: 0.68667488 P-energy: -1.64864399 Alpha-Beta: -1.23438628 Alpha-Alpha: -0.21071558 Beta-Beta: -0.20354213 Spin contamination 0.00000000 Reference energy -495.153009425657 RHF-RMP2 correlation energy -1.652221939158 !RHF-RMP2 energy -496.805231364816 (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 1.46880335 -1.62470395 -496.75592971 -1.62470395 -0.04761112 0.10D-01 0.80D-02 1 1 2598.75 2 1.50795616 -1.66601606 -496.79724181 -0.04131211 -0.00478917 0.76D-03 0.13D-02 2 2 3703.27 3 1.52966752 -1.67621900 -496.80744475 -0.01020294 -0.00090024 0.67D-03 0.96D-04 3 3 4853.03 4 1.54266565 -1.68028839 -496.81151414 -0.00406939 -0.00029269 0.21D-03 0.33D-04 4 4 6220.14 5 1.55357122 -1.68179096 -496.81301671 -0.00150257 -0.00009756 0.87D-04 0.72D-05 5 5 7666.67 6 1.56208789 -1.68255761 -496.81378336 -0.00076665 -0.00001716 0.99D-05 0.29D-05 6 6 8870.91 7 1.56563803 -1.68287277 -496.81409852 -0.00031516 -0.00000291 0.19D-05 0.44D-06 6 1 9867.24 8 1.56602132 -1.68287402 -496.81409977 -0.00000125 -0.00000066 0.35D-06 0.13D-06 6 3 11202.09 9 1.56640844 -1.68292637 -496.81415212 -0.00005235 -0.00000013 0.10D-06 0.18D-07 6 2 12560.67 10 1.56644914 -1.68292641 -496.81415216 -0.00000004 -0.00000003 0.22D-07 0.42D-08 6 4 13554.03 11 1.56645613 -1.68292256 -496.81414831 0.00000385 -0.00000001 0.62D-08 0.11D-08 6 5 14931.75 12 1.56646057 -1.68291967 -496.81414542 0.00000289 0.00000000 0.16D-08 0.24D-09 6 6 16132.23 13 1.56645081 -1.68291789 -496.81414364 0.00000178 0.00000000 0.71D-09 0.78D-10 6 3 17578.24 14 1.56645222 -1.68291821 -496.81414396 -0.00000032 0.00000000 0.41D-09 0.26D-10 6 1 18891.73 Norm of t1 vector: 0.22814531 S-energy: -0.00427280 T1 diagnostic: 0.02126323 D1 diagnostic: 0.13208030 Norm of t2 vector: 0.71721819 P-energy: -1.67864541 Alpha-Beta: -1.30266204 Alpha-Alpha: -0.18964464 Beta-Beta: -0.18633873 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 -0.07177033 16 1 1 0.11371708 17 1 1 -0.06956226 27 1 1 -0.07122367 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.131225751194 CABS relaxation correction to RHF -0.021783674464 New reference energy -495.153009425657 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004272803597 RCCSD-F12a pair energy -2.014836734531 RCCSD-F12a correlation energy -2.019109538128 Triples (T) contribution -0.067614651497 Total correlation energy -2.086724189625 RHF-RCCSD-F12a energy -497.172118963785 RHF-RCCSD[T]-F12a energy -497.243842721799 RHF-RCCSD-T-F12a energy -497.238727994776 !RHF-RCCSD(T)-F12a energy -497.239733615282 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 * 44092.95 43967.51 61.59 56.16 2.71 4.38 0.14 0.34 REAL TIME * 49798.88 SEC DISK USED * 144.02 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.23973362 -495.13122575 -494.99565019 -488.72903149 ********************************************************************************************************************************** Variable memory released