Primary working directories : /scratch/8115443 Secondary working directories : /scratch/8115443 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-16ooh/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/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 1.19298855 -2.0083395123 0.0049023535 H 1.1604561378 -2.0219897273 1.0925899336 H 0.5146759363 -2.7673636223 -0.3791933137 H 2.2018326835 -2.2625427485 -0.3158685554 C 0.8063706504 -0.650006482 -0.5384652731 H 0.7147230392 -0.6703975716 -1.6250503727 C -0.4696336132 -0.0467926646 0.0494621725 H -0.3183531488 0.1472216506 1.1141027437 C -1.6857500162 -0.9407924011 -0.1590022177 H -1.4699717475 -1.9212511372 0.2657841498 H -1.8368446888 -1.085927707 -1.2320186424 C -2.9467007207 -0.3739971267 0.4792603298 H -3.1903886806 0.6011235049 0.0631457222 H -3.7924864986 -1.0400813155 0.3130085291 H -2.8169747309 -0.2574275256 1.5560688247 O 1.9048952629 0.3005218543 -0.3550911352 O 2.3211671633 0.3536101078 0.8778077353 H 0.7065489386 2.3250350436 -0.2902256435 O -0.7609956042 1.1881498727 -0.5954918212 O -0.1652239124 2.2618425077 0.1173284808 } 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: 16-Nov-17 TIME: 11:03:32 ********************************************************************************************************************************** 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 2.254421637 -3.795211657 0.009264106 2 H 1.00 2.192944288 -3.821006825 2.064695748 3 H 1.00 0.972596566 -5.229559352 -0.716571514 4 H 1.00 4.160860759 -4.275586155 -0.596905063 5 C 6.00 1.523819690 -1.228334235 -1.017551897 6 H 1.00 1.350630804 -1.266867809 -3.070900154 7 C 6.00 -0.887478911 -0.088425321 0.093469960 8 H 1.00 -0.601600264 0.278208600 2.105349068 9 C 6.00 -3.185605857 -1.777839985 -0.300470646 10 H 1.00 -2.777844024 -3.630638479 0.502259253 11 H 1.00 -3.471133408 -2.052105965 -2.328177823 12 C 6.00 -5.568457353 -0.706752143 0.905670769 13 H 1.00 -6.028960859 1.135958795 0.119328121 14 H 1.00 -7.166760839 -1.965468841 0.591500397 15 H 1.00 -5.323310761 -0.486467522 2.940543920 16 O 8.00 3.599730356 0.567904001 -0.671024997 17 O 8.00 4.386370244 0.668226261 1.658816216 18 H 1.00 1.335183992 4.393679478 -0.548446983 19 O 8.00 -1.438073279 2.245277862 -1.125316456 20 O 8.00 -0.312227945 4.274262892 0.221718696 Bond lengths in Bohr (Angstrom) 1-2 2.056512605 1-3 2.056031656 1-4 2.057355303 1-5 2.859543672 5-6 2.060999343 ( 1.088259601) ( 1.088005093) ( 1.088705537) ( 1.513205339) ( 1.090633880) 5- 7 2.889311828 5-16 2.766940149 7- 8 2.064898200 7- 9 2.879357318 7-19 2.689751854 ( 1.528957969) ( 1.464201665) ( 1.092697067) ( 1.523690269) ( 1.423355379) 9-10 2.059977491 9-11 2.065997146 9-12 2.877496747 12-13 2.055719300 12-14 2.058554051 ( 1.090093139) ( 1.093278603) ( 1.522705698) ( 1.087839802) ( 1.089339887) 12-15 2.061390528 16-17 2.461102791 18-20 1.822465798 19-20 2.683060131 ( 1.090840886) ( 1.302359506) ( 0.964407364) ( 1.419814272) Bond angles 1- 5- 6 111.24996929 1- 5- 7 115.42288062 1- 5-16 110.24766153 2- 1- 3 108.99309050 2-1-4 108.61773604 2-1-5 111.25483798 3-1-4 108.10799148 3-1-5 109.88749622 4- 1- 5 109.91036159 5- 7- 8 109.21799441 5- 7- 9 112.45776302 5- 7-19 109.80976060 5-16-17 112.63285261 6- 5- 7 108.68395974 6- 5-16 101.53437675 7- 5-16 108.77519549 7- 9-10 108.44667564 7- 9-11 108.81269404 7- 9-12 112.65557386 7-19-20 110.04340950 8- 7- 9 110.36381440 8- 7-19 108.40765907 9- 7-19 106.48069175 9-12-13 111.02815247 9-12-14 110.57170913 9-12-15 110.79765201 10- 9-11 106.88265410 10- 9-12 109.59512157 11- 9-12 110.26503481 13-12-14 108.40876951 13-12-15 107.96552354 14-12-15 107.95858998 18-20-19 102.51490708 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 509.49312463 Eigenvalues of metric 1 0.200E+00 0.211E+00 0.232E+00 0.257E+00 0.288E+00 0.342E+00 0.353E+00 0.356E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 70.6%) Node minimum: 1.049 MB, node maximum: 1.049 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 1399850. AND WROTE 159903. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1120899. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 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 * 0.45 0.33 REAL TIME * 1.43 SEC DISK USED * 33.65 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 -488.59764290 1376.490294 -0.32124 -1.63733 -0.96432 0 start 2 0.000D+00 0.834D-02 -488.69585870 1375.620316 -0.20581 -1.22297 -0.22354 1 diag,B 3 0.131D-01 0.279D-02 -488.71142989 1374.671906 -0.11928 -1.05272 -0.20804 2 diag,B 4 0.402D-02 0.139D-02 -488.72069549 1374.221709 -0.04297 -0.96683 -0.13166 3 diag,B 5 0.337D-02 0.864D-03 -488.72530287 1374.189578 0.00333 -0.95449 -0.10658 4 diag,B 6 0.239D-02 0.561D-03 -488.72806424 1374.140843 0.03790 -0.94776 -0.09563 5 diag,B 7 0.322D-02 0.130D-03 -488.72810621 1374.169478 0.03158 -0.94819 -0.08403 6 fixocc 8 0.281D-03 0.711D-04 -488.72812308 1374.156801 0.03331 -0.94647 -0.08679 7 diag,B 9 0.356D-03 0.217D-04 -488.72812468 1374.162347 0.03238 -0.94682 -0.08580 8 diag,B 10 0.831D-04 0.562D-05 -488.72812489 1374.162055 0.03236 -0.94671 -0.08592 9 orth 11 0.205D-04 0.414D-05 -488.72812508 1374.162161 0.03233 -0.94668 -0.08590 9 diag,B 12 0.166D-04 0.373D-05 -488.72812540 1374.161960 0.03241 -0.94666 -0.08592 9 diag,B 13 0.289D-04 0.338D-05 -488.72812608 1374.162090 0.03244 -0.94673 -0.08586 9 diag,B 14 0.776D-04 0.257D-05 -488.72812669 1374.161990 0.03235 -0.94674 -0.08584 9 diag,B 15 0.121D-03 0.132D-05 -488.72812679 1374.161893 0.03229 -0.94667 -0.08581 9 diag,B 16 0.544D-04 0.607D-06 -488.72812680 1374.161856 0.03229 -0.94664 -0.08580 9 diag,B 17 0.164D-04 0.236D-06 -488.72812680 1374.161831 0.03229 -0.94663 -0.08580 9 diag,B 18 0.386D-05 0.698D-07 -488.72812680 1374.161823 0.03228 -0.94663 -0.08581 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728126802215 Nuclear energy 509.49312463 One-electron energy -1685.30216276 Two-electron energy 687.08091133 Virial quotient -1.00911284 !RHF STATE 1.1 Dipole moment 0.03228224 -0.94663037 -0.08580580 Dipole moment /Debye 0.08204789 -2.40593682 -0.21808231 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.354819 -20.342178 -20.310787 -20.309437 -11.120448 -11.113015 -11.063889 -11.061592 -11.041211 -1.467702 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.405625 -1.160915 -1.093038 -1.015767 -0.974951 -0.889939 -0.805339 -0.755413 -0.656891 -0.630980 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.619543 -0.590929 -0.577454 -0.553500 -0.530833 -0.522314 -0.521750 -0.499665 -0.487076 -0.467583 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.460729 -0.449389 -0.424798 -0.363754 -0.355097 -0.338578 -0.466480 0.457845 0.476205 HOMO 37.1 -0.466480 = -12.6936eV LUMO 38.1 0.457845 = 12.4586eV LUMO-HOMO 0.924325 = 25.1522eV ********************************************************************************************************************************** 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 0.15 0.33 REAL TIME * 1.98 SEC DISK USED * 98.05 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 2.254421637 -3.795211657 0.009264106 2 H 1.00 2.192944288 -3.821006825 2.064695748 3 H 1.00 0.972596566 -5.229559352 -0.716571514 4 H 1.00 4.160860759 -4.275586155 -0.596905063 5 C 6.00 1.523819690 -1.228334235 -1.017551897 6 H 1.00 1.350630804 -1.266867809 -3.070900154 7 C 6.00 -0.887478911 -0.088425321 0.093469960 8 H 1.00 -0.601600264 0.278208600 2.105349068 9 C 6.00 -3.185605857 -1.777839985 -0.300470646 10 H 1.00 -2.777844024 -3.630638479 0.502259253 11 H 1.00 -3.471133408 -2.052105965 -2.328177823 12 C 6.00 -5.568457353 -0.706752143 0.905670769 13 H 1.00 -6.028960859 1.135958795 0.119328121 14 H 1.00 -7.166760839 -1.965468841 0.591500397 15 H 1.00 -5.323310761 -0.486467522 2.940543920 16 O 8.00 3.599730356 0.567904001 -0.671024997 17 O 8.00 4.386370244 0.668226261 1.658816216 18 H 1.00 1.335183992 4.393679478 -0.548446983 19 O 8.00 -1.438073279 2.245277862 -1.125316456 20 O 8.00 -0.312227945 4.274262892 0.221718696 Bond lengths in Bohr (Angstrom) 1-2 2.056512605 1-3 2.056031656 1-4 2.057355303 1-5 2.859543672 5-6 2.060999343 ( 1.088259601) ( 1.088005093) ( 1.088705537) ( 1.513205339) ( 1.090633880) 5- 7 2.889311828 5-16 2.766940149 7- 8 2.064898200 7- 9 2.879357318 7-19 2.689751854 ( 1.528957969) ( 1.464201665) ( 1.092697067) ( 1.523690269) ( 1.423355379) 9-10 2.059977491 9-11 2.065997146 9-12 2.877496747 12-13 2.055719300 12-14 2.058554051 ( 1.090093139) ( 1.093278603) ( 1.522705698) ( 1.087839802) ( 1.089339887) 12-15 2.061390528 16-17 2.461102791 18-20 1.822465798 19-20 2.683060131 ( 1.090840886) ( 1.302359506) ( 0.964407364) ( 1.419814272) Bond angles 1- 5- 6 111.24996929 1- 5- 7 115.42288062 1- 5-16 110.24766153 2- 1- 3 108.99309050 2-1-4 108.61773604 2-1-5 111.25483798 3-1-4 108.10799148 3-1-5 109.88749622 4- 1- 5 109.91036159 5- 7- 8 109.21799441 5- 7- 9 112.45776302 5- 7-19 109.80976060 5-16-17 112.63285261 6- 5- 7 108.68395974 6- 5-16 101.53437675 7- 5-16 108.77519549 7- 9-10 108.44667564 7- 9-11 108.81269404 7- 9-12 112.65557386 7-19-20 110.04340950 8- 7- 9 110.36381440 8- 7-19 108.40765907 9- 7-19 106.48069175 9-12-13 111.02815247 9-12-14 110.57170913 9-12-15 110.79765201 10- 9-11 106.88265410 10- 9-12 109.59512157 11- 9-12 110.26503481 13-12-14 108.40876951 13-12-15 107.96552354 14-12-15 107.95858998 18-20-19 102.51490708 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 509.49312463 Eigenvalues of metric 1 0.168E-02 0.293E-02 0.394E-02 0.623E-02 0.825E-02 0.109E-01 0.124E-01 0.130E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 464.519 MB (compressed) written to integral file ( 43.7%) Node minimum: 64.750 MB, node maximum: 69.468 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 132805959. AND WROTE 16671697. INTEGRALS IN 48 RECORDS. CPU TIME: 2.19 SEC, REAL TIME: 2.92 SEC SORT2 READ 116543647. AND WROTE 135655156. INTEGRALS IN 1764 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 * 4.89 4.28 0.15 0.33 REAL TIME * 7.42 SEC DISK USED * 1.91 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> = 0.999548 <11.1|11.1> = 0.999655 <12.1|12.1> = 0.999642 <13.1|13.1> = 0.999519 <14.1|14.1> = 0.999772 <15.1|15.1> = 0.999726 <16.1|16.1> = 0.999715 <17.1|17.1> = 0.999613 <18.1|18.1> = 0.999478 <19.1|19.1> = 0.998201 <20.1|20.1> = 0.998370 <21.1|21.1> = 0.998253 <22.1|22.1> = 0.998503 <23.1|23.1> = 0.998521 <24.1|24.1> = 0.998101 <25.1|25.1> = 0.998142 <26.1|26.1> = 0.997947 <27.1|27.1> = 0.998753 <28.1|28.1> = 0.998017 <29.1|29.1> = 0.998052 <30.1|30.1> = 0.997841 <31.1|31.1> = 0.998767 <32.1|32.1> = 0.998428 <33.1|33.1> = 0.997422 <34.1|34.1> = 0.995830 <35.1|35.1> = 0.995970 <36.1|36.1> = 0.996455 <37.1|37.1> = 0.994897 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 -494.37734808 1381.287997 -0.00688 -0.99231 -0.04308 0 start 2 0.000D+00 0.126D-01 -494.93422299 1369.851115 -0.05145 -0.85926 -0.06937 1 diag,B 3 0.202D-01 0.277D-02 -494.98228795 1370.752894 -0.01192 -1.10466 -0.12936 2 diag,B 4 0.608D-02 0.979D-03 -494.99134552 1370.200807 -0.01314 -1.13652 -0.14364 3 diag,B 5 0.227D-02 0.380D-03 -494.99345410 1370.245401 -0.02104 -1.18785 -0.15496 4 diag,B 6 0.102D-02 0.141D-03 -494.99381794 1370.266695 -0.03239 -1.20438 -0.16493 5 diag,B 7 0.488D-03 0.430D-04 -494.99385100 1370.273002 -0.03690 -1.20723 -0.16431 6 diag,B 8 0.104D-03 0.203D-04 -494.99386401 1370.274077 -0.04036 -1.20783 -0.16696 7 orth 9 0.547D-04 0.121D-04 -494.99386925 1370.277894 -0.04223 -1.20798 -0.16743 8 diag,B 10 0.304D-04 0.658D-05 -494.99387173 1370.275579 -0.04319 -1.20792 -0.16796 9 diag,B 11 0.242D-04 0.313D-05 -494.99387232 1370.274946 -0.04337 -1.20793 -0.16817 9 diag,B 12 0.119D-04 0.179D-05 -494.99387255 1370.274721 -0.04333 -1.20796 -0.16821 9 diag,B 13 0.563D-05 0.153D-05 -494.99387275 1370.274578 -0.04332 -1.20800 -0.16825 9 diag,B 14 0.499D-05 0.143D-05 -494.99387310 1370.274659 -0.04332 -1.20803 -0.16827 9 diag,B 15 0.937D-05 0.129D-05 -494.99387380 1370.274610 -0.04337 -1.20807 -0.16832 9 diag,B 16 0.229D-04 0.978D-06 -494.99387435 1370.274667 -0.04338 -1.20803 -0.16834 9 diag,B 17 0.289D-04 0.576D-06 -494.99387451 1370.274744 -0.04338 -1.20797 -0.16836 9 diag,B 18 0.191D-04 0.264D-06 -494.99387452 1370.274696 -0.04335 -1.20793 -0.16836 9 orth 19 0.669D-05 0.106D-06 -494.99387452 1370.274723 -0.04333 -1.20793 -0.16834 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.993874522991 Nuclear energy 509.49312463 One-electron energy -1689.62436084 Two-electron energy 685.13736169 Virial quotient -1.00024138 !RHF STATE 1.1 Dipole moment -0.04332979 -1.20793315 -0.16834446 Dipole moment /Debye -0.11012612 -3.07005874 -0.42786092 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660995 -20.656155 -20.617746 -20.616785 -11.308019 -11.295453 -11.244404 -11.241075 -11.223281 -1.558233 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.485066 -1.235168 -1.176261 -1.068893 -1.025356 -0.936297 -0.853285 -0.805057 -0.742170 -0.708038 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.697268 -0.673955 -0.646450 -0.632048 -0.603161 -0.587520 -0.567233 -0.562338 -0.555450 -0.525898 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.512618 -0.498763 -0.487720 -0.477668 -0.466302 -0.439131 -0.567132 0.175986 0.190760 HOMO 37.1 -0.567132 = -15.4325eV LUMO 38.1 0.175986 = 4.7888eV LUMO-HOMO 0.743118 = 20.2213eV ********************************************************************************************************************************** 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 * 8.81 3.92 4.28 0.15 0.33 REAL TIME * 11.63 SEC DISK USED * 1.95 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 2.254421637 -3.795211657 0.009264106 2 H 1.00 2.192944288 -3.821006825 2.064695748 3 H 1.00 0.972596566 -5.229559352 -0.716571514 4 H 1.00 4.160860759 -4.275586155 -0.596905063 5 C 6.00 1.523819690 -1.228334235 -1.017551897 6 H 1.00 1.350630804 -1.266867809 -3.070900154 7 C 6.00 -0.887478911 -0.088425321 0.093469960 8 H 1.00 -0.601600264 0.278208600 2.105349068 9 C 6.00 -3.185605857 -1.777839985 -0.300470646 10 H 1.00 -2.777844024 -3.630638479 0.502259253 11 H 1.00 -3.471133408 -2.052105965 -2.328177823 12 C 6.00 -5.568457353 -0.706752143 0.905670769 13 H 1.00 -6.028960859 1.135958795 0.119328121 14 H 1.00 -7.166760839 -1.965468841 0.591500397 15 H 1.00 -5.323310761 -0.486467522 2.940543920 16 O 8.00 3.599730356 0.567904001 -0.671024997 17 O 8.00 4.386370244 0.668226261 1.658816216 18 H 1.00 1.335183992 4.393679478 -0.548446983 19 O 8.00 -1.438073279 2.245277862 -1.125316456 20 O 8.00 -0.312227945 4.274262892 0.221718696 Bond lengths in Bohr (Angstrom) 1-2 2.056512605 1-3 2.056031656 1-4 2.057355303 1-5 2.859543672 5-6 2.060999343 ( 1.088259601) ( 1.088005093) ( 1.088705537) ( 1.513205339) ( 1.090633880) 5- 7 2.889311828 5-16 2.766940149 7- 8 2.064898200 7- 9 2.879357318 7-19 2.689751854 ( 1.528957969) ( 1.464201665) ( 1.092697067) ( 1.523690269) ( 1.423355379) 9-10 2.059977491 9-11 2.065997146 9-12 2.877496747 12-13 2.055719300 12-14 2.058554051 ( 1.090093139) ( 1.093278603) ( 1.522705698) ( 1.087839802) ( 1.089339887) 12-15 2.061390528 16-17 2.461102791 18-20 1.822465798 19-20 2.683060131 ( 1.090840886) ( 1.302359506) ( 0.964407364) ( 1.419814272) Bond angles 1- 5- 6 111.24996929 1- 5- 7 115.42288062 1- 5-16 110.24766153 2- 1- 3 108.99309050 2-1-4 108.61773604 2-1-5 111.25483798 3-1-4 108.10799148 3-1-5 109.88749622 4- 1- 5 109.91036159 5- 7- 8 109.21799441 5- 7- 9 112.45776302 5- 7-19 109.80976060 5-16-17 112.63285261 6- 5- 7 108.68395974 6- 5-16 101.53437675 7- 5-16 108.77519549 7- 9-10 108.44667564 7- 9-11 108.81269404 7- 9-12 112.65557386 7-19-20 110.04340950 8- 7- 9 110.36381440 8- 7-19 108.40765907 9- 7-19 106.48069175 9-12-13 111.02815247 9-12-14 110.57170913 9-12-15 110.79765201 10- 9-11 106.88265410 10- 9-12 109.59512157 11- 9-12 110.26503481 13-12-14 108.40876951 13-12-15 107.96552354 14-12-15 107.95858998 18-20-19 102.51490708 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 509.49312463 Eigenvalues of metric 1 0.310E-04 0.735E-04 0.923E-04 0.215E-03 0.241E-03 0.269E-03 0.315E-03 0.436E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8895.857 MB (compressed) written to integral file ( 43.9%) Node minimum: 1238.893 MB, node maximum: 1301.807 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 2533503027. AND WROTE 290088877. INTEGRALS IN 835 RECORDS. CPU TIME: 38.87 SEC, REAL TIME: 54.01 SEC SORT2 READ 2025724678. AND WROTE 2330089245. INTEGRALS IN 33082 RECORDS. CPU TIME: 4.59 SEC, REAL TIME: 7.39 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 * 64.26 55.45 3.92 4.28 0.15 0.33 REAL TIME * 86.19 SEC DISK USED * 33.15 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> = 0.999950 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999946 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999944 <19.1|19.1> = 0.999903 <20.1|20.1> = 0.999899 <21.1|21.1> = 0.999893 <22.1|22.1> = 0.999882 <23.1|23.1> = 0.999904 <24.1|24.1> = 0.999893 <25.1|25.1> = 0.999909 <26.1|26.1> = 0.999909 <27.1|27.1> = 0.999909 <28.1|28.1> = 0.999885 <29.1|29.1> = 0.999914 <30.1|30.1> = 0.999889 <31.1|31.1> = 0.999884 <32.1|32.1> = 0.999896 <33.1|33.1> = 0.999886 <34.1|34.1> = 0.999841 <35.1|35.1> = 0.999826 <36.1|36.1> = 0.999839 <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 -495.07553686 1370.279665 -0.04620 -1.20955 -0.16882 0 start 2 0.000D+00 0.300D-02 -495.12566711 1370.860917 -0.06142 -1.18080 -0.18391 1 diag,B 3 0.871D-02 0.476D-03 -495.12895244 1370.483200 -0.06549 -1.19140 -0.18421 2 diag,B 4 0.222D-02 0.107D-03 -495.12932002 1370.423849 -0.07083 -1.21472 -0.18547 3 diag,B 5 0.556D-03 0.327D-04 -495.12935973 1370.352928 -0.07462 -1.22596 -0.18719 4 diag,B 6 0.162D-03 0.120D-04 -495.12936426 1370.354049 -0.07614 -1.23144 -0.18616 5 diag,B 7 0.624D-04 0.478D-05 -495.12936499 1370.354121 -0.07694 -1.23345 -0.18684 6 diag,B 8 0.241D-04 0.203D-05 -495.12936516 1370.354237 -0.07734 -1.23440 -0.18677 7 orth 9 0.955D-05 0.685D-06 -495.12936518 1370.354564 -0.07741 -1.23460 -0.18682 8 diag,B 10 0.380D-05 0.319D-06 -495.12936519 1370.354610 -0.07740 -1.23459 -0.18677 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.129365192123 Nuclear energy 509.49312463 One-electron energy -1689.79979479 Two-electron energy 685.17730497 Virial quotient -1.00100873 !RHF STATE 1.1 Dipole moment -0.07739648 -1.23459475 -0.18677276 Dipole moment /Debye -0.19670933 -3.13782131 -0.47469790 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662583 -20.658937 -20.620716 -20.619791 -11.307902 -11.295782 -11.237685 -11.237377 -11.217154 -1.556105 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486775 -1.236747 -1.176065 -1.068935 -1.024977 -0.936626 -0.853768 -0.806420 -0.745623 -0.710646 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.700244 -0.677443 -0.649509 -0.635413 -0.604808 -0.590659 -0.568976 -0.564093 -0.557889 -0.527986 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514975 -0.501226 -0.490207 -0.481352 -0.469675 -0.442456 -0.570161 0.042951 0.053040 HOMO 37.1 -0.570161 = -15.5149eV LUMO 38.1 0.042951 = 1.1688eV LUMO-HOMO 0.613112 = 16.6836eV ********************************************************************************************************************************** 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 * 102.64 38.38 55.45 3.92 4.28 0.15 0.33 REAL TIME * 126.92 SEC DISK USED * 33.30 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: 221.69 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 11.09 sec Construction of ABS: Pseudo-inverse stability 1.14E-10 Smallest eigenvalue of S 1.77E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.20E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.77E-05 (threshold= 1.77E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 4.71E-10 Smallest eigenvalue of S 1.44E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.44E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.44E-06 (threshold= 1.44E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.26 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.72 sec TOTAL ALPHA BETA Singles Contributions MO -0.004329130 -0.002155035 -0.002174095 Singles Contributions CABS -0.022050894 -0.011080417 -0.010970478 Pure DF-RHF relaxation -0.021751812 CPU time for singles 4.44 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 214.84 sec CPU time for F12 matrices 128.77 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 1.47319803 -1.99008066 -497.14119767 -2.0118E+00 4.71E-01 6.90 1 1 1 0 0 2 1.47321876 -1.98961181 -497.14072881 4.6886E-04 1.39E-04 36.39 0 0 0 1 1 3 1.47353678 -1.99000359 -497.14112060 -3.9179E-04 1.18E-06 89.76 0 0 0 2 2 4 1.47354349 -1.99000614 -497.14112314 -2.5457E-06 6.81E-09 151.22 0 0 0 3 3 5 1.47354430 -1.99000615 -497.14112316 -1.4611E-08 7.08E-11 220.18 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47664732 -2.00010951 -497.15122652 -1.0103E-02 4.58E-04 285.33 1 1 1 1 1 7 1.47664509 -2.00011070 -497.15122770 -1.1853E-06 1.78E-08 353.98 1 1 1 2 2 8 1.47664547 -2.00011051 -497.15122752 1.8362E-07 4.83E-11 441.09 1 1 1 3 3 CPU time for iterative RMP2-F12 441.09 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347696325 -0.303232962 -0.023510100 -0.020953263 RMP2-F12/3*C(FIX) -0.337591966 -0.296071398 -0.021990435 -0.019530133 RMP2-F12/3*C(DX) -0.342275912 -0.300615501 -0.022075896 -0.019584516 RMP2-F12/3*C(FIX,DX) -0.377807553 -0.334652036 -0.022960235 -0.020195282 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.648085058 -1.232996971 -0.210963638 -0.204124450 RMP2-F12/3C(FIX) -1.995781383 -1.536229933 -0.234473737 -0.225077713 RMP2-F12/3*C(FIX) -1.985677024 -1.529068369 -0.232954073 -0.223654583 RMP2-F12/3*C(DX) -1.990360970 -1.533612471 -0.233039534 -0.223708965 RMP2-F12/3*C(FIX,DX) -2.025892611 -1.567649007 -0.233923872 -0.224319732 Reference energy -495.129365192129 CABS relaxation correction to RHF -0.021751811587 New reference energy -495.151117003716 RMP2-F12 singles (MO) energy -0.004329130008 RMP2-F12 pair energy -1.995781383223 RMP2-F12 correlation energy -2.000110513231 RMP2-F12/3C(FIX) energy -497.151227516947 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46851046 -1.64685896 -496.77622415 -1.64685896 -0.00526471 0.17D-04 0.19D-02 1 1 1104.23 2 1.47299156 -1.65250249 -496.78186768 -0.00564353 -0.00000612 0.52D-06 0.24D-05 2 2 1165.83 3 1.47308641 -1.65256749 -496.78193268 -0.00006500 -0.00000004 0.23D-07 0.92D-08 3 3 1233.82 4 1.47308714 -1.65256711 -496.78193230 0.00000038 0.00000000 0.67D-09 0.10D-09 4 4 1296.02 Norm of t1 vector: 0.03690106 S-energy: -0.00358049 T1 diagnostic: 0.00042893 Norm of t2 vector: 0.68682272 P-energy: -1.64898662 Alpha-Beta: -1.23458843 Alpha-Alpha: -0.21078367 Beta-Beta: -0.20361452 Spin contamination 0.00000000 Reference energy -495.151117003715 RHF-RMP2 correlation energy -1.652567110335 !RHF-RMP2 energy -496.803684114050 (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 1.46908734 -1.62514366 -496.75450886 -1.62514366 -0.04760380 0.10D-01 0.80D-02 1 1 3652.14 2 1.50825053 -1.66645691 -496.79582210 -0.04131325 -0.00478998 0.76D-03 0.13D-02 2 2 6626.94 3 1.52997136 -1.67666993 -496.80603512 -0.01021302 -0.00090166 0.66D-03 0.96D-04 3 3 8576.44 4 1.54303312 -1.68076189 -496.81012708 -0.00409195 -0.00029258 0.21D-03 0.33D-04 4 4 10120.11 5 1.55396817 -1.68226546 -496.81163066 -0.00150358 -0.00009666 0.86D-04 0.71D-05 5 5 12662.46 6 1.56251500 -1.68304076 -496.81240595 -0.00077530 -0.00001657 0.93D-05 0.28D-05 6 6 14353.45 7 1.56595949 -1.68334959 -496.81271478 -0.00030883 -0.00000276 0.18D-05 0.41D-06 6 1 17562.51 8 1.56631623 -1.68334778 -496.81271298 0.00000181 -0.00000064 0.33D-06 0.13D-06 6 3 20064.11 9 1.56669636 -1.68340034 -496.81276553 -0.00005256 -0.00000013 0.10D-06 0.17D-07 6 2 21833.34 10 1.56673201 -1.68339971 -496.81276490 0.00000063 -0.00000003 0.21D-07 0.43D-08 6 4 23625.17 11 1.56673888 -1.68339593 -496.81276112 0.00000378 -0.00000001 0.60D-08 0.11D-08 6 5 27084.58 12 1.56674316 -1.68339319 -496.81275838 0.00000274 0.00000000 0.10D-08 0.25D-09 6 6 29028.78 13 1.56673383 -1.68339151 -496.81275670 0.00000168 0.00000000 0.26D-09 0.63D-10 6 3 30645.97 14 1.56673494 -1.68339183 -496.81275702 -0.00000032 0.00000000 0.45D-10 0.13D-10 6 1 32320.19 Norm of t1 vector: 0.22804727 S-energy: -0.00426884 T1 diagnostic: 0.02125686 D1 diagnostic: 0.13190474 Norm of t2 vector: 0.71744643 P-energy: -1.67912299 Alpha-Beta: -1.30293591 Alpha-Alpha: -0.18973183 Beta-Beta: -0.18645525 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 -0.05414297 14 1 1 0.05853788 15 1 1 -0.06445669 16 1 1 0.08087730 19 1 1 0.07705315 27 1 1 0.06351030 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.129365192128 CABS relaxation correction to RHF -0.021751811587 New reference energy -495.151117003715 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004268837539 RCCSD-F12a pair energy -2.015450532861 RCCSD-F12a correlation energy -2.019719370400 Triples (T) contribution -0.067736660876 Total correlation energy -2.087456031276 RHF-RCCSD-F12a energy -497.170836374115 RHF-RCCSD[T]-F12a energy -497.242684210828 RHF-RCCSD-T-F12a energy -497.237561587785 !RHF-RCCSD(T)-F12a energy -497.238573034991 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 * 69851.75 69749.10 38.38 55.45 3.92 4.28 0.15 0.33 REAL TIME * 86090.06 SEC DISK USED * 143.86 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 -497.23857303 -495.12936519 -494.99387452 -488.72812680 ********************************************************************************************************************************** Variable memory released