Primary working directories : /scratch/8231188 Secondary working directories : /scratch/8231188 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/irc-17ooh/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/irc-17ooh/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 2.3506169922 -0.4701389198 -1.030923482 H 2.4367578245 -1.4888535749 -1.4104159299 H 2.1553287694 0.197927901 -1.867211845 H 3.298791963 -0.1866159457 -0.5761034471 C 1.2350381341 -0.3838948329 0.0052111893 C -0.1111041944 -0.6793697804 -0.6726824086 H -0.0268046276 -1.6485276102 -1.1685164828 H -0.2813642251 0.0544725703 -1.4611985958 C -1.3480053933 -0.7459549099 0.2059714667 H -1.1888347922 -1.3943677452 1.0663429843 C -2.5872120467 -1.1744712141 -0.5539056934 H -2.4480621411 -2.1833319733 -0.9403602825 H -3.4597003766 -1.1713152958 0.0973407883 H -2.7693668532 -0.5025059482 -1.3912667807 C 1.5184783351 -1.3149188629 1.1775697255 H 0.8225739501 -1.14361089 1.997497331 H 1.4385483234 -2.3538323813 0.8573190177 H 2.5261151483 -1.1453058555 1.5530061321 O 1.2369893466 0.9054105725 0.6312725219 O 1.0614563286 1.9225450858 -0.342992791 H 0.1251765846 2.1414856585 -0.2288278174 O -1.6152705263 0.5369468178 0.865165117 O -1.7816925235 1.509705134 0.0224932823 } 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/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 28-Nov-17 TIME: 10:12:17 ********************************************************************************************************************************** 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 4.442022355 -0.888433802 -1.948163043 2 H 1.00 4.604804937 -2.813525506 -2.665299839 3 H 1.00 4.072981097 0.374029527 -3.528519016 4 H 1.00 6.233813375 -0.352653029 -1.088677738 5 C 6.00 2.333883835 -0.725456097 0.009847721 6 C 6.00 -0.209956499 -1.283822827 -1.271185526 7 H 1.00 -0.050653405 -3.115265703 -2.208176133 8 H 1.00 -0.531701329 0.102938240 -2.761265170 9 C 6.00 -2.547361017 -1.409650486 0.389229663 10 H 1.00 -2.246572173 -2.634973165 2.015096202 11 C 6.00 -4.889122212 -2.219428944 -1.046730063 12 H 1.00 -4.626166999 -4.125899484 -1.777023399 13 H 1.00 -6.537886209 -2.213465123 0.183947431 14 H 1.00 -5.233344910 -0.949598622 -2.629113191 15 C 6.00 2.869508190 -2.484836536 2.225284282 16 H 1.00 1.554439489 -2.161111383 3.774722904 17 H 1.00 2.718462358 -4.448098560 1.620098151 18 H 1.00 4.773665807 -2.164314404 2.934756270 19 O 8.00 2.337571093 1.710978019 1.192932181 20 O 8.00 2.005861762 3.633083687 -0.648162440 21 H 1.00 0.236549463 4.046821409 -0.432421906 22 O 8.00 -3.052418923 1.014682433 1.634925130 23 O 8.00 -3.366910920 2.852929242 0.042506143 Bond lengths in Bohr (Angstrom) 1-2 2.060767193 1-3 2.056095841 1-4 2.058225227 1-5 2.881773048 5-6 2.902403010 ( 1.090511031) ( 1.088039059) ( 1.089165881) ( 1.524968619) ( 1.535885524) 5-15 2.879317998 5-19 2.708489180 6- 7 2.063373908 6- 8 2.060816182 6- 9 2.869890429 ( 1.523669462) ( 1.433270745) ( 1.091890446) ( 1.090536955) ( 1.518680608) 9-10 2.057992128 9-11 2.863837806 9-22 2.772044514 11-12 2.058422629 11-13 2.057431743 ( 1.089042531) ( 1.515477697) ( 1.466902779) ( 1.089270342) ( 1.088745988) 11-14 2.057885973 15-16 2.057902745 15-17 2.059966716 15-18 2.057158518 19-20 2.682191396 ( 1.088986356) ( 1.088995231) ( 1.090087437) ( 1.088601403) ( 1.419354557) 20-21 1.829805697 22-23 2.452316207 ( 0.968291472) ( 1.297709846) Bond angles 1- 5- 6 109.29306962 1- 5-15 110.61857606 1- 5-19 110.28343480 2- 1- 3 108.68029003 2-1-4 108.64632827 2-1-5 110.30764108 3-1-4 108.50470784 3-1-5 110.86756364 4-1-5 109.77918823 5-6-7 107.66902607 5-6-8 109.05735968 5-6-9 117.83414729 5-15-16 111.36593346 5-15-17 110.03953797 5-15-18 110.01981349 5-19-20 110.15972733 6- 5-15 112.64960055 6- 5-19 111.53338524 6- 9-10 111.35508069 6- 9-11 112.84760611 6- 9-22 111.71814826 7- 6- 8 106.31933732 7- 6- 9 106.66012867 8- 6- 9 108.70398072 9-11-12 109.59204683 9-11-13 110.76500204 9-11-14 110.35594453 9-22-23 112.77610373 10- 9-11 110.32136053 10- 9-22 101.08836511 11- 9-22 108.88274088 12-11-13 108.49815917 12-11-14 108.66700380 13-11-14 108.91194256 15- 5-19 102.31693342 16-15-17 108.92094563 16-15-18 107.89829781 17-15-18 108.52297897 19-20-21 101.57709698 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 619.97500007 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.223E+00 0.226E+00 0.272E+00 0.305E+00 0.350E+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 11.534 MB (compressed) written to integral file ( 66.7%) Node minimum: 1.049 MB, node maximum: 2.097 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 2214615. AND WROTE 255952. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.11 SEC SORT2 READ 1804766. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 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 * 0.58 0.46 REAL TIME * 2.12 SEC DISK USED * 36.09 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 -527.18411157 1625.052194 -0.51559 -2.61989 -0.35952 0 start 2 0.000D+00 0.732D-02 -527.27869664 1622.550651 -0.42662 -1.62014 -0.57892 1 diag,B 3 0.114D-01 0.244D-02 -527.29398239 1621.348303 -0.38783 -1.36010 -0.46945 2 diag,B 4 0.401D-02 0.111D-02 -527.30136350 1620.932152 -0.38207 -1.20475 -0.46927 3 diag,B 5 0.281D-02 0.745D-03 -527.30537372 1620.873807 -0.38812 -1.16300 -0.46878 4 diag,B 6 0.198D-02 0.541D-03 -527.30907342 1620.774519 -0.39295 -1.12664 -0.46476 5 diag,B 7 0.347D-02 0.130D-03 -527.30918148 1620.800057 -0.39266 -1.11936 -0.47669 6 fixocc 8 0.410D-03 0.570D-04 -527.30919705 1620.787055 -0.39214 -1.11893 -0.47378 7 diag,B 9 0.317D-03 0.189D-04 -527.30919843 1620.794128 -0.39199 -1.11918 -0.47528 8 diag,B 10 0.910D-04 0.623D-05 -527.30919858 1620.792122 -0.39181 -1.11919 -0.47479 9 orth 11 0.335D-04 0.259D-05 -527.30919861 1620.792603 -0.39175 -1.11914 -0.47492 9 diag,B 12 0.107D-04 0.552D-06 -527.30919861 1620.792520 -0.39175 -1.11912 -0.47490 9 diag,B 13 0.202D-05 0.251D-06 -527.30919861 1620.792505 -0.39174 -1.11912 -0.47490 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.309198611884 Nuclear energy 619.97500007 One-electron energy -1957.68045095 Two-electron energy 810.39625226 Virial quotient -1.00902587 !RHF STATE 1.1 Dipole moment -0.39174397 -1.11912038 -0.47490063 Dipole moment /Debye -0.99564863 -2.84433397 -1.20699795 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.355876 -20.342007 -20.299948 -20.296921 -11.120536 -11.113657 -11.062448 -11.059623 -11.047526 -11.041020 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.468823 -1.397545 -1.154243 -1.101094 -1.019879 -0.976370 -0.915934 -0.910058 -0.777652 -0.716947 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.656341 -0.623414 -0.615243 -0.598150 -0.579153 -0.561789 -0.545779 -0.533359 -0.523929 -0.511991 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.505614 -0.487178 -0.482834 -0.476773 -0.456753 -0.426925 -0.413320 -0.354347 -0.347418 -0.335839 41.1 42.1 43.1 -0.459429 0.465520 0.488544 HOMO 41.1 -0.459429 = -12.5017eV LUMO 42.1 0.465520 = 12.6674eV LUMO-HOMO 0.924949 = 25.1691eV ********************************************************************************************************************************** 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 * 0.74 0.16 0.46 REAL TIME * 2.64 SEC DISK USED * 102.50 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 4.442022355 -0.888433802 -1.948163043 2 H 1.00 4.604804937 -2.813525506 -2.665299839 3 H 1.00 4.072981097 0.374029527 -3.528519016 4 H 1.00 6.233813375 -0.352653029 -1.088677738 5 C 6.00 2.333883835 -0.725456097 0.009847721 6 C 6.00 -0.209956499 -1.283822827 -1.271185526 7 H 1.00 -0.050653405 -3.115265703 -2.208176133 8 H 1.00 -0.531701329 0.102938240 -2.761265170 9 C 6.00 -2.547361017 -1.409650486 0.389229663 10 H 1.00 -2.246572173 -2.634973165 2.015096202 11 C 6.00 -4.889122212 -2.219428944 -1.046730063 12 H 1.00 -4.626166999 -4.125899484 -1.777023399 13 H 1.00 -6.537886209 -2.213465123 0.183947431 14 H 1.00 -5.233344910 -0.949598622 -2.629113191 15 C 6.00 2.869508190 -2.484836536 2.225284282 16 H 1.00 1.554439489 -2.161111383 3.774722904 17 H 1.00 2.718462358 -4.448098560 1.620098151 18 H 1.00 4.773665807 -2.164314404 2.934756270 19 O 8.00 2.337571093 1.710978019 1.192932181 20 O 8.00 2.005861762 3.633083687 -0.648162440 21 H 1.00 0.236549463 4.046821409 -0.432421906 22 O 8.00 -3.052418923 1.014682433 1.634925130 23 O 8.00 -3.366910920 2.852929242 0.042506143 Bond lengths in Bohr (Angstrom) 1-2 2.060767193 1-3 2.056095841 1-4 2.058225227 1-5 2.881773048 5-6 2.902403010 ( 1.090511031) ( 1.088039059) ( 1.089165881) ( 1.524968619) ( 1.535885524) 5-15 2.879317998 5-19 2.708489180 6- 7 2.063373908 6- 8 2.060816182 6- 9 2.869890429 ( 1.523669462) ( 1.433270745) ( 1.091890446) ( 1.090536955) ( 1.518680608) 9-10 2.057992128 9-11 2.863837806 9-22 2.772044514 11-12 2.058422629 11-13 2.057431743 ( 1.089042531) ( 1.515477697) ( 1.466902779) ( 1.089270342) ( 1.088745988) 11-14 2.057885973 15-16 2.057902745 15-17 2.059966716 15-18 2.057158518 19-20 2.682191396 ( 1.088986356) ( 1.088995231) ( 1.090087437) ( 1.088601403) ( 1.419354557) 20-21 1.829805697 22-23 2.452316207 ( 0.968291472) ( 1.297709846) Bond angles 1- 5- 6 109.29306962 1- 5-15 110.61857606 1- 5-19 110.28343480 2- 1- 3 108.68029003 2-1-4 108.64632827 2-1-5 110.30764108 3-1-4 108.50470784 3-1-5 110.86756364 4-1-5 109.77918823 5-6-7 107.66902607 5-6-8 109.05735968 5-6-9 117.83414729 5-15-16 111.36593346 5-15-17 110.03953797 5-15-18 110.01981349 5-19-20 110.15972733 6- 5-15 112.64960055 6- 5-19 111.53338524 6- 9-10 111.35508069 6- 9-11 112.84760611 6- 9-22 111.71814826 7- 6- 8 106.31933732 7- 6- 9 106.66012867 8- 6- 9 108.70398072 9-11-12 109.59204683 9-11-13 110.76500204 9-11-14 110.35594453 9-22-23 112.77610373 10- 9-11 110.32136053 10- 9-22 101.08836511 11- 9-22 108.88274088 12-11-13 108.49815917 12-11-14 108.66700380 13-11-14 108.91194256 15- 5-19 102.31693342 16-15-17 108.92094563 16-15-18 107.89829781 17-15-18 108.52297897 19-20-21 101.57709698 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 619.97500007 Eigenvalues of metric 1 0.162E-02 0.271E-02 0.341E-02 0.419E-02 0.513E-02 0.732E-02 0.103E-01 0.117E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 752.615 MB (compressed) written to integral file ( 43.5%) Node minimum: 99.615 MB, node maximum: 113.246 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 216143833. AND WROTE 27449571. INTEGRALS IN 80 RECORDS. CPU TIME: 3.59 SEC, REAL TIME: 4.64 SEC SORT2 READ 191816409. AND WROTE 222932170. INTEGRALS IN 2961 RECORDS. CPU TIME: 0.37 SEC, REAL TIME: 0.71 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 * 7.61 6.87 0.16 0.46 REAL TIME * 11.22 SEC DISK USED * 3.11 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> = 0.999840 < 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> = 0.999530 <12.1|12.1> = 0.999673 <13.1|13.1> = 0.999683 <14.1|14.1> = 0.999592 <15.1|15.1> = 0.999720 <16.1|16.1> = 0.999718 <17.1|17.1> = 0.999837 <18.1|18.1> = 0.999851 <19.1|19.1> = 0.999470 <20.1|20.1> = 0.999275 <21.1|21.1> = 0.998538 <22.1|22.1> = 0.998056 <23.1|23.1> = 0.998678 <24.1|24.1> = 0.998631 <25.1|25.1> = 0.998474 <26.1|26.1> = 0.998125 <27.1|27.1> = 0.998749 <28.1|28.1> = 0.998531 <29.1|29.1> = 0.998733 <30.1|30.1> = 0.999032 <31.1|31.1> = 0.999031 <32.1|32.1> = 0.998146 <33.1|33.1> = 0.997963 <34.1|34.1> = 0.998316 <35.1|35.1> = 0.998101 <36.1|36.1> = 0.997967 <37.1|37.1> = 0.997766 <38.1|38.1> = 0.995906 <39.1|39.1> = 0.996038 <40.1|40.1> = 0.996488 <41.1|41.1> = 0.995293 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 -533.38132680 1627.955709 -0.35985 -1.17675 -0.52955 0 start 2 0.000D+00 0.115D-01 -533.96974788 1616.382616 -0.28776 -1.01972 -0.40699 1 diag,B 3 0.189D-01 0.252D-02 -534.02016249 1617.186568 -0.39758 -1.31722 -0.49953 2 diag,B 4 0.574D-02 0.870D-03 -534.02924876 1616.575684 -0.42066 -1.34687 -0.50755 3 diag,B 5 0.211D-02 0.337D-03 -534.03136738 1616.618405 -0.43821 -1.41554 -0.52773 4 diag,B 6 0.928D-03 0.128D-03 -534.03178080 1616.632417 -0.44173 -1.44639 -0.53039 5 diag,B 7 0.446D-03 0.464D-04 -534.03183541 1616.640578 -0.44146 -1.45311 -0.53425 6 diag,B 8 0.105D-03 0.242D-04 -534.03186788 1616.642598 -0.44052 -1.45948 -0.53318 7 orth 9 0.696D-04 0.165D-04 -534.03188365 1616.648157 -0.44005 -1.46237 -0.53373 8 diag,B 10 0.468D-04 0.934D-05 -534.03189101 1616.644145 -0.43994 -1.46425 -0.53342 9 diag,B 11 0.424D-04 0.365D-05 -534.03189189 1616.643473 -0.44005 -1.46468 -0.53326 9 diag,B 12 0.163D-04 0.123D-05 -534.03189197 1616.643220 -0.44013 -1.46470 -0.53320 9 diag,B 13 0.392D-05 0.728D-06 -534.03189205 1616.643055 -0.44012 -1.46474 -0.53315 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.031892046455 Nuclear energy 619.97500007 One-electron energy -1962.32841969 Two-electron energy 808.32152757 Virial quotient -1.00027493 !RHF STATE 1.1 Dipole moment -0.44011789 -1.46474452 -0.53314593 Dipole moment /Debye -1.11859482 -3.72276539 -1.35503303 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663072 -20.655194 -20.608781 -20.607987 -11.308396 -11.296601 -11.241599 -11.240905 -11.229932 -11.221446 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.560278 -1.477465 -1.226991 -1.180758 -1.078479 -1.029584 -0.955884 -0.948490 -0.833499 -0.776276 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.726984 -0.713102 -0.682928 -0.663219 -0.654248 -0.642480 -0.608576 -0.591531 -0.570117 -0.559407 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.548687 -0.548029 -0.539659 -0.524962 -0.518006 -0.494726 -0.481993 -0.468561 -0.454301 -0.431075 41.1 42.1 43.1 -0.556866 0.167389 0.196201 HOMO 41.1 -0.556866 = -15.1531eV LUMO 42.1 0.167389 = 4.5549eV LUMO-HOMO 0.724255 = 19.7080eV ********************************************************************************************************************************** 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 * 12.11 4.50 6.87 0.16 0.46 REAL TIME * 16.10 SEC DISK USED * 3.16 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 4.442022355 -0.888433802 -1.948163043 2 H 1.00 4.604804937 -2.813525506 -2.665299839 3 H 1.00 4.072981097 0.374029527 -3.528519016 4 H 1.00 6.233813375 -0.352653029 -1.088677738 5 C 6.00 2.333883835 -0.725456097 0.009847721 6 C 6.00 -0.209956499 -1.283822827 -1.271185526 7 H 1.00 -0.050653405 -3.115265703 -2.208176133 8 H 1.00 -0.531701329 0.102938240 -2.761265170 9 C 6.00 -2.547361017 -1.409650486 0.389229663 10 H 1.00 -2.246572173 -2.634973165 2.015096202 11 C 6.00 -4.889122212 -2.219428944 -1.046730063 12 H 1.00 -4.626166999 -4.125899484 -1.777023399 13 H 1.00 -6.537886209 -2.213465123 0.183947431 14 H 1.00 -5.233344910 -0.949598622 -2.629113191 15 C 6.00 2.869508190 -2.484836536 2.225284282 16 H 1.00 1.554439489 -2.161111383 3.774722904 17 H 1.00 2.718462358 -4.448098560 1.620098151 18 H 1.00 4.773665807 -2.164314404 2.934756270 19 O 8.00 2.337571093 1.710978019 1.192932181 20 O 8.00 2.005861762 3.633083687 -0.648162440 21 H 1.00 0.236549463 4.046821409 -0.432421906 22 O 8.00 -3.052418923 1.014682433 1.634925130 23 O 8.00 -3.366910920 2.852929242 0.042506143 Bond lengths in Bohr (Angstrom) 1-2 2.060767193 1-3 2.056095841 1-4 2.058225227 1-5 2.881773048 5-6 2.902403010 ( 1.090511031) ( 1.088039059) ( 1.089165881) ( 1.524968619) ( 1.535885524) 5-15 2.879317998 5-19 2.708489180 6- 7 2.063373908 6- 8 2.060816182 6- 9 2.869890429 ( 1.523669462) ( 1.433270745) ( 1.091890446) ( 1.090536955) ( 1.518680608) 9-10 2.057992128 9-11 2.863837806 9-22 2.772044514 11-12 2.058422629 11-13 2.057431743 ( 1.089042531) ( 1.515477697) ( 1.466902779) ( 1.089270342) ( 1.088745988) 11-14 2.057885973 15-16 2.057902745 15-17 2.059966716 15-18 2.057158518 19-20 2.682191396 ( 1.088986356) ( 1.088995231) ( 1.090087437) ( 1.088601403) ( 1.419354557) 20-21 1.829805697 22-23 2.452316207 ( 0.968291472) ( 1.297709846) Bond angles 1- 5- 6 109.29306962 1- 5-15 110.61857606 1- 5-19 110.28343480 2- 1- 3 108.68029003 2-1-4 108.64632827 2-1-5 110.30764108 3-1-4 108.50470784 3-1-5 110.86756364 4-1-5 109.77918823 5-6-7 107.66902607 5-6-8 109.05735968 5-6-9 117.83414729 5-15-16 111.36593346 5-15-17 110.03953797 5-15-18 110.01981349 5-19-20 110.15972733 6- 5-15 112.64960055 6- 5-19 111.53338524 6- 9-10 111.35508069 6- 9-11 112.84760611 6- 9-22 111.71814826 7- 6- 8 106.31933732 7- 6- 9 106.66012867 8- 6- 9 108.70398072 9-11-12 109.59204683 9-11-13 110.76500204 9-11-14 110.35594453 9-22-23 112.77610373 10- 9-11 110.32136053 10- 9-22 101.08836511 11- 9-22 108.88274088 12-11-13 108.49815917 12-11-14 108.66700380 13-11-14 108.91194256 15- 5-19 102.31693342 16-15-17 108.92094563 16-15-18 107.89829781 17-15-18 108.52297897 19-20-21 101.57709698 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 619.97500007 Eigenvalues of metric 1 0.256E-04 0.432E-04 0.853E-04 0.112E-03 0.146E-03 0.170E-03 0.214E-03 0.275E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14189.330 MB (compressed) written to integral file ( 43.4%) Node minimum: 1981.546 MB, node maximum: 2079.850 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 4087181603. AND WROTE 473238566. INTEGRALS IN 1363 RECORDS. CPU TIME: 61.71 SEC, REAL TIME: 86.39 SEC SORT2 READ 3293662532. AND WROTE 3797866281. INTEGRALS IN 52997 RECORDS. CPU TIME: 7.17 SEC, REAL TIME: 12.62 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 * 100.10 87.98 4.50 6.87 0.16 0.46 REAL TIME * 136.15 SEC DISK USED * 53.61 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> = 0.999948 <12.1|12.1> = 0.999961 <13.1|13.1> = 0.999953 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999953 <18.1|18.1> = 0.999955 <19.1|19.1> = 0.999939 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999913 <22.1|22.1> = 0.999908 <23.1|23.1> = 0.999892 <24.1|24.1> = 0.999905 <25.1|25.1> = 0.999897 <26.1|26.1> = 0.999894 <27.1|27.1> = 0.999909 <28.1|28.1> = 0.999914 <29.1|29.1> = 0.999904 <30.1|30.1> = 0.999909 <31.1|31.1> = 0.999896 <32.1|32.1> = 0.999917 <33.1|33.1> = 0.999925 <34.1|34.1> = 0.999909 <35.1|35.1> = 0.999903 <36.1|36.1> = 0.999883 <37.1|37.1> = 0.999867 <38.1|38.1> = 0.999835 <39.1|39.1> = 0.999839 <40.1|40.1> = 0.999851 <41.1|41.1> = 0.999837 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -534.11896196 1616.642456 -0.43785 -1.46759 -0.53283 0 start 2 0.000D+00 0.278D-02 -534.17172230 1617.313666 -0.42075 -1.43829 -0.49034 1 diag,B 3 0.884D-02 0.432D-03 -534.17496169 1616.891626 -0.42236 -1.44561 -0.49117 2 diag,B 4 0.215D-02 0.934D-04 -534.17530557 1616.860240 -0.42372 -1.47099 -0.49766 3 diag,B 5 0.553D-03 0.286D-04 -534.17534417 1616.782481 -0.42435 -1.48202 -0.50018 4 diag,B 6 0.162D-03 0.971D-05 -534.17534843 1616.786657 -0.42471 -1.48736 -0.50247 5 diag,B 7 0.655D-04 0.365D-05 -534.17534902 1616.786064 -0.42471 -1.48903 -0.50227 6 diag,B 8 0.228D-04 0.178D-05 -534.17534922 1616.786356 -0.42468 -1.48968 -0.50251 7 orth 9 0.989D-05 0.843D-06 -534.17534930 1616.786660 -0.42462 -1.48988 -0.50244 8 diag,B 10 0.354D-05 0.595D-06 -534.17534942 1616.786666 -0.42458 -1.48980 -0.50247 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.175349422090 Nuclear energy 619.97500007 One-electron energy -1962.54368230 Two-electron energy 808.39333281 Virial quotient -1.00098065 !RHF STATE 1.1 Dipole moment -0.42458124 -1.48980242 -0.50246986 Dipole moment /Debye -1.07910718 -3.78645203 -1.27706734 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663844 -20.657907 -20.610742 -20.610365 -11.307329 -11.298062 -11.237742 -11.233927 -11.224029 -11.215568 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.558028 -1.478584 -1.228186 -1.180221 -1.078277 -1.029253 -0.955380 -0.948565 -0.834162 -0.778392 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.728348 -0.716690 -0.686115 -0.665506 -0.656333 -0.645145 -0.611545 -0.592875 -0.571590 -0.561481 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.551429 -0.549603 -0.541413 -0.526907 -0.519737 -0.497241 -0.484576 -0.471006 -0.458105 -0.434226 41.1 42.1 43.1 -0.560147 0.040040 0.049268 HOMO 41.1 -0.560147 = -15.2424eV LUMO 42.1 0.040040 = 1.0895eV LUMO-HOMO 0.600187 = 16.3319eV ********************************************************************************************************************************** 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 * 162.32 62.22 87.98 4.50 6.87 0.16 0.46 REAL TIME * 202.79 SEC DISK USED * 53.80 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: 399.52 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 16.52 sec Construction of ABS: Pseudo-inverse stability 2.42E-10 Smallest eigenvalue of S 1.45E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.71E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.45E-05 (threshold= 1.45E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 7.75E-10 Smallest eigenvalue of S 1.55E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.55E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.55E-06 (threshold= 1.55E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.88 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.72 sec TOTAL ALPHA BETA Singles Contributions MO -0.004577767 -0.002273086 -0.002304681 Singles Contributions CABS -0.023926403 -0.012040875 -0.011885528 Pure DF-RHF relaxation -0.023638200 CPU time for singles 7.13 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 370.74 sec CPU time for F12 matrices 295.82 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 1.53036957 -2.19257932 -536.39156694 -2.2162E+00 5.28E-01 13.86 1 1 1 0 0 2 1.53047940 -2.19211329 -536.39110091 4.6603E-04 1.59E-04 85.17 0 0 0 1 1 3 1.53084249 -2.19255140 -536.39153902 -4.3811E-04 1.38E-06 169.18 0 0 0 2 2 4 1.53085117 -2.19255435 -536.39154198 -2.9552E-06 8.10E-09 262.76 0 0 0 3 3 5 1.53085212 -2.19255437 -536.39154199 -1.7040E-08 8.59E-11 370.37 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53441345 -2.20396092 -536.40294854 -1.1407E-02 5.13E-04 451.49 1 1 1 1 1 7 1.53441116 -2.20396216 -536.40294978 -1.2353E-06 1.85E-08 545.22 1 1 1 2 2 8 1.53441154 -2.20396196 -536.40294959 1.9398E-07 4.93E-11 648.40 1 1 1 3 3 CPU time for iterative RMP2-F12 648.40 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377769256 -0.329866406 -0.025235402 -0.022667448 RMP2-F12/3*C(FIX) -0.366361662 -0.321715695 -0.023557989 -0.021087978 RMP2-F12/3*C(DX) -0.371085467 -0.326305346 -0.023641956 -0.021138165 RMP2-F12/3*C(FIX,DX) -0.408137892 -0.361976320 -0.024468963 -0.021692609 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.821614941 -1.363375461 -0.231756021 -0.226483458 RMP2-F12/3C(FIX) -2.199384196 -1.693241867 -0.256991424 -0.249150906 RMP2-F12/3*C(FIX) -2.187976603 -1.685091157 -0.255314010 -0.247571436 RMP2-F12/3*C(DX) -2.192700408 -1.689680807 -0.255397978 -0.247621623 RMP2-F12/3*C(FIX,DX) -2.229752832 -1.725351781 -0.256224985 -0.248176067 Reference energy -534.175349422095 CABS relaxation correction to RHF -0.023638200286 New reference energy -534.198987622381 RMP2-F12 singles (MO) energy -0.004577766967 RMP2-F12 pair energy -2.199384196413 RMP2-F12 correlation energy -2.203961963380 RMP2-F12/3C(FIX) energy -536.402949585761 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52510014 -1.81992360 -535.99527302 -1.81992360 -0.00596960 0.20D-04 0.22D-02 1 1 1880.65 2 1.53023735 -1.82632857 -536.00167799 -0.00640497 -0.00000723 0.68D-06 0.28D-05 2 2 1997.40 3 1.53034804 -1.82640319 -536.00175261 -0.00007462 -0.00000005 0.32D-07 0.11D-07 3 3 2098.24 4 1.53034895 -1.82640272 -536.00175214 0.00000047 0.00000000 0.96D-09 0.13D-09 4 4 2221.34 Norm of t1 vector: 0.03883412 S-energy: -0.00378161 T1 diagnostic: 0.00044802 Norm of t2 vector: 0.72721446 P-energy: -1.82262112 Alpha-Beta: -1.36513967 Alpha-Alpha: -0.23155971 Beta-Beta: -0.22592174 Spin contamination 0.00000000 Reference energy -534.198987622379 RHF-RMP2 correlation energy -1.826402721487 !RHF-RMP2 energy -536.025390343867 (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 1.52623594 -1.79702033 -535.97236975 -1.79702033 -0.05294915 0.11D-01 0.90D-02 0 0 5105.35 2 1.56877892 -1.84157721 -536.01692663 -0.04455688 -0.00551024 0.97D-03 0.15D-02 1 1 9590.89 3 1.59194554 -1.85212531 -536.02747473 -0.01054810 -0.00123085 0.90D-03 0.13D-03 2 2 13240.86 4 1.60808131 -1.85890750 -536.03425692 -0.00678219 -0.00036447 0.27D-03 0.40D-04 3 3 15624.27 5 1.62176512 -1.86058427 -536.03593369 -0.00167677 -0.00010894 0.99D-04 0.78D-05 4 4 22473.00 6 1.63080584 -1.86131856 -536.03666799 -0.00073429 -0.00002382 0.14D-04 0.39D-05 5 5 25421.68 7 1.63559998 -1.86180180 -536.03715122 -0.00048324 -0.00000303 0.18D-05 0.50D-06 6 6 28457.42 8 1.63609405 -1.86181577 -536.03716520 -0.00001398 -0.00000062 0.32D-06 0.12D-06 6 2 35770.74 9 1.63642291 -1.86185286 -536.03720229 -0.00003709 -0.00000014 0.93D-07 0.22D-07 6 1 38953.19 10 1.63646250 -1.86185623 -536.03720565 -0.00000336 -0.00000003 0.21D-07 0.36D-08 6 3 42007.20 11 1.63646739 -1.86185273 -536.03720215 0.00000350 -0.00000001 0.87D-08 0.12D-08 6 4 46008.67 12 1.63647314 -1.86185104 -536.03720046 0.00000168 -0.00000001 0.53D-08 0.33D-09 6 5 48593.97 13 1.63647064 -1.86184930 -536.03719872 0.00000174 0.00000000 0.37D-08 0.19D-09 6 6 52624.41 14 1.63647266 -1.86184910 -536.03719852 0.00000020 0.00000000 0.21D-08 0.13D-09 6 2 56289.39 Norm of t1 vector: 0.24297508 S-energy: -0.00442539 T1 diagnostic: 0.02154329 D1 diagnostic: 0.14089044 Norm of t2 vector: 0.75989195 P-energy: -1.85742371 Alpha-Beta: -1.44152133 Alpha-Alpha: -0.20874004 Beta-Beta: -0.20716233 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 0.06571350 15 1 1 -0.07732141 16 1 1 0.06413539 21 1 1 0.05063047 24 1 1 -0.07248265 30 1 1 0.05512094 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.175349422093 CABS relaxation correction to RHF -0.023638200286 New reference energy -534.198987622379 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004425394484 RCCSD-F12a pair energy -2.222646004584 RCCSD-F12a correlation energy -2.227071399068 Triples (T) contribution -0.076035544513 Total correlation energy -2.303106943581 RHF-RCCSD-F12a energy -536.426059021447 RHF-RCCSD[T]-F12a energy -536.506516732727 RHF-RCCSD-T-F12a energy -536.501070781730 !RHF-RCCSD(T)-F12a energy -536.502094565960 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 14.35 500 610 700 900 950 970 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 * 145639.59 145477.27 62.22 87.98 4.50 6.87 0.16 0.46 REAL TIME * 174505.51 SEC DISK USED * 228.45 GB SF USED * 172.10 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.50209457 -534.17534942 -534.03189205 -527.30919861 ********************************************************************************************************************************** Variable memory released