Primary working directories : /scratch/8072714 Secondary working directories : /scratch/8072714 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-16ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-16ooh/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node148.cluster 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 1.1536427534 2.0058742925 -0.5384811887 H 1.4744311838 1.5742693689 -1.4854594522 H 0.3345062828 2.6994198365 -0.7309777919 H 1.9824632231 2.5645352328 -0.1078700112 C 0.7007154735 0.9156889731 0.4063622905 H 0.4769525451 1.3237190984 1.393595636 C -0.5133796772 0.1272100978 -0.0932111699 H -0.4838602148 0.0083994622 -1.1776432439 C -1.8316364343 0.731339448 0.348495155 H -1.8129688908 1.7950862851 0.099899122 H -1.8881963963 0.6672945476 1.4377474037 C -3.0409233436 0.0617240615 -0.2884187436 H -3.0622542413 -1.0020658282 -0.0561504012 H -3.9659039948 0.5061519626 0.0760463737 H -3.0202695208 0.1692875982 -1.3735902643 O 1.7727584677 -0.0019149525 0.7196397416 O 2.1445335557 -0.7167733567 -0.3725063727 H 1.2577432736 -1.5016295983 -0.5041920395 O -0.4233981168 -1.2010244186 0.4730478576 O 0.2169310721 -2.0348211109 -0.3841739008 } 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= 0.18 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/node148.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:53:20 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 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 2.180068857 3.790553067 -1.017581974 2 H 1.00 2.786271137 2.974937964 -2.807111544 3 H 1.00 0.632125264 5.101164205 -1.381347835 4 H 1.00 3.746312557 4.846269244 -0.203844779 5 C 6.00 1.324160341 1.730401381 0.767913439 6 H 1.00 0.901309688 2.501466571 2.633514090 7 C 6.00 -0.970146991 0.240392246 -0.176143584 8 H 1.00 -0.914363292 0.015872683 -2.225423211 9 C 6.00 -3.461291233 1.382031266 0.658560401 10 H 1.00 -3.426014688 3.392221461 0.188781981 11 H 1.00 -3.568174071 1.261003944 2.716948839 12 C 6.00 -5.746512306 0.116641572 -0.545032437 13 H 1.00 -5.786821861 -1.893629981 -0.106108880 14 H 1.00 -7.494472414 0.956488590 0.143706820 15 H 1.00 -5.707482237 0.319907198 -2.595709416 16 O 8.00 3.350028001 -0.003618736 1.359922025 17 O 8.00 4.052581100 -1.354505342 -0.703935027 18 H 1.00 2.376790331 -2.837668692 -0.952784872 19 O 8.00 -0.800106485 -2.269607228 0.893930898 20 O 8.00 0.409940316 -3.845254626 -0.725983459 Bond lengths in Bohr (Angstrom) 1-2 2.057942002 1-3 2.060620423 1-4 2.056653640 1-5 2.857411106 5-6 2.062476664 ( 1.089016005) ( 1.090433364) ( 1.088334233) ( 1.512076834) ( 1.091415645) 5- 7 2.893996721 5-16 2.731563601 7- 8 2.062296741 7- 9 2.864588980 7-19 2.733874637 ( 1.531437107) ( 1.445481203) ( 1.091320434) ( 1.515875202) ( 1.446704150) 9-10 2.064655133 9-11 2.064711727 9-12 2.876122763 12-13 2.058025866 12-14 2.057928404 ( 1.092568441) ( 1.092598389) ( 1.521978616) ( 1.089060384) ( 1.089008809) 12-15 2.061095907 16-17 2.564757573 17-18 2.251660380 18-20 2.221523639 19-20 2.563396284 ( 1.090684979) ( 1.357211254) ( 1.191527356) ( 1.175579679) ( 1.356490891) Bond angles 1- 5- 6 110.92135612 1- 5- 7 113.88105252 1- 5-16 111.77482442 2- 1- 3 108.65361935 2-1-4 108.85468080 2-1-5 110.23398327 3-1-4 108.38743713 3-1-5 110.11222760 4- 1- 5 110.54692287 5- 7- 8 111.02414454 5- 7- 9 112.90381882 5- 7-19 107.19996604 5-16-17 111.29173279 6- 5- 7 108.96677263 6- 5-16 101.14770708 7- 5-16 109.37977735 7- 9-10 107.87027891 7- 9-11 108.18894073 7- 9-12 113.18412388 7-19-20 110.26405123 8- 7- 9 110.88287538 8- 7-19 106.69677775 9- 7-19 107.81446812 9-12-13 110.85884469 9-12-14 110.80987238 9-12-15 110.97292892 10- 9-11 106.54641601 10- 9-12 110.28655326 11- 9-12 110.50417079 13-12-14 108.09656524 13-12-15 107.99287090 14-12-15 107.98821162 16-17-18 103.41538522 17-18-20 161.15576355 18-20-19 101.75114800 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 519.54864489 Eigenvalues of metric 1 0.200E+00 0.210E+00 0.233E+00 0.258E+00 0.287E+00 0.343E+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 7.340 MB (compressed) written to integral file ( 72.2%) 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 1401614. AND WROTE 161636. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.06 SEC SORT2 READ 1132633. AND WROTE 1274406. INTEGRALS IN 28 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 * 0.44 0.33 REAL TIME * 1.40 SEC DISK USED * 33.75 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 -488.58667259 1395.817211 -1.15558 2.14515 -0.07119 0 start 2 0.000D+00 0.648D-02 -488.64391106 1394.928739 -0.82220 1.44847 -0.37218 1 diag,B 3 0.976D-02 0.230D-02 -488.65574283 1394.167231 -0.67994 1.18524 -0.34064 2 diag,B 4 0.404D-02 0.105D-02 -488.66183254 1393.823252 -0.59188 1.05163 -0.35729 3 diag,B 5 0.283D-02 0.674D-03 -488.66545653 1393.725165 -0.56761 1.02769 -0.35804 4 diag,B 6 0.211D-02 0.469D-03 -488.66843131 1393.622011 -0.55154 1.03366 -0.35414 5 diag,B 7 0.308D-02 0.211D-03 -488.66884892 1393.648041 -0.54355 1.04243 -0.36416 6 fixocc 8 0.732D-03 0.170D-03 -488.66928631 1393.611264 -0.53260 1.05514 -0.35541 7 diag,B 9 0.105D-02 0.146D-03 -488.66972344 1393.625298 -0.50531 1.07344 -0.35921 8 diag,B 10 0.115D-02 0.104D-03 -488.67003421 1393.614612 -0.47265 1.09382 -0.35684 9 orth 11 0.121D-02 0.852D-04 -488.67014399 1393.620340 -0.44759 1.10784 -0.35669 9 diag,B 12 0.449D-03 0.863D-04 -488.67017988 1393.618335 -0.44117 1.11167 -0.35577 9 diag,B 13 0.154D-03 0.839D-04 -488.67042006 1393.627419 -0.38925 1.14247 -0.35432 9 diag,B 14 0.106D-02 0.744D-04 -488.67077819 1393.646182 -0.28316 1.20727 -0.35040 9 diag,B 15 0.229D-02 0.583D-04 -488.67068656 1393.652622 -0.31533 1.18665 -0.35343 9 diag,B 16 0.866D-03 0.620D-04 -488.67082195 1393.666458 -0.25875 1.22023 -0.35200 9 diag,B 17 0.119D-02 0.373D-04 -488.67081754 1393.666677 -0.26460 1.21539 -0.35259 9 diag,B 18 0.287D-03 0.481D-04 -488.67086180 1393.671383 -0.23242 1.23519 -0.35119 9 diag,B 19 0.765D-03 0.164D-04 -488.67085788 1393.671366 -0.24402 1.22825 -0.35190 9 diag,B 20 0.355D-03 0.280D-04 -488.67087424 1393.675194 -0.22254 1.24175 -0.35099 9 orth 21 0.542D-03 0.736D-05 -488.67087523 1393.676351 -0.22446 1.24064 -0.35117 9 diag,B 22 0.146D-03 0.787D-05 -488.67087610 1393.676902 -0.22110 1.24276 -0.35100 9 diag,B 23 0.101D-03 0.312D-05 -488.67087625 1393.677203 -0.21871 1.24421 -0.35085 9 diag,B 24 0.686D-04 0.932D-06 -488.67087626 1393.677031 -0.21937 1.24378 -0.35087 9 diag,B 25 0.169D-04 0.433D-06 -488.67087626 1393.677083 -0.21905 1.24397 -0.35086 9 diag,B 26 0.752D-05 0.179D-06 -488.67087626 1393.677103 -0.21906 1.24397 -0.35086 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.670876261532 Nuclear energy 519.54864489 One-electron energy -1705.05807254 Two-electron energy 696.83855139 Virial quotient -1.00911169 !RHF STATE 1.1 Dipole moment -0.21906280 1.24397000 -0.35085906 Dipole moment /Debye -0.55676564 3.16164928 -0.89173637 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.376344 -20.371058 -20.309865 -20.291603 -11.130282 -11.113137 -11.067187 -11.065700 -11.045195 -1.473639 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.411003 -1.169537 -1.085532 -1.020580 -0.986611 -0.894980 -0.811374 -0.765209 -0.661763 -0.644523 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.634437 -0.602294 -0.566024 -0.545956 -0.537188 -0.528572 -0.524377 -0.500438 -0.486969 -0.472043 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.462921 -0.458236 -0.429252 -0.389675 -0.346843 -0.315121 -0.390047 0.449858 0.503596 HOMO 37.1 -0.390047 = -10.6137eV LUMO 38.1 0.449858 = 12.2413eV LUMO-HOMO 0.839905 = 22.8550eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.59 0.15 0.33 REAL TIME * 1.90 SEC DISK USED * 98.15 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 2.180068857 3.790553067 -1.017581974 2 H 1.00 2.786271137 2.974937964 -2.807111544 3 H 1.00 0.632125264 5.101164205 -1.381347835 4 H 1.00 3.746312557 4.846269244 -0.203844779 5 C 6.00 1.324160341 1.730401381 0.767913439 6 H 1.00 0.901309688 2.501466571 2.633514090 7 C 6.00 -0.970146991 0.240392246 -0.176143584 8 H 1.00 -0.914363292 0.015872683 -2.225423211 9 C 6.00 -3.461291233 1.382031266 0.658560401 10 H 1.00 -3.426014688 3.392221461 0.188781981 11 H 1.00 -3.568174071 1.261003944 2.716948839 12 C 6.00 -5.746512306 0.116641572 -0.545032437 13 H 1.00 -5.786821861 -1.893629981 -0.106108880 14 H 1.00 -7.494472414 0.956488590 0.143706820 15 H 1.00 -5.707482237 0.319907198 -2.595709416 16 O 8.00 3.350028001 -0.003618736 1.359922025 17 O 8.00 4.052581100 -1.354505342 -0.703935027 18 H 1.00 2.376790331 -2.837668692 -0.952784872 19 O 8.00 -0.800106485 -2.269607228 0.893930898 20 O 8.00 0.409940316 -3.845254626 -0.725983459 Bond lengths in Bohr (Angstrom) 1-2 2.057942002 1-3 2.060620423 1-4 2.056653640 1-5 2.857411106 5-6 2.062476664 ( 1.089016005) ( 1.090433364) ( 1.088334233) ( 1.512076834) ( 1.091415645) 5- 7 2.893996721 5-16 2.731563601 7- 8 2.062296741 7- 9 2.864588980 7-19 2.733874637 ( 1.531437107) ( 1.445481203) ( 1.091320434) ( 1.515875202) ( 1.446704150) 9-10 2.064655133 9-11 2.064711727 9-12 2.876122763 12-13 2.058025866 12-14 2.057928404 ( 1.092568441) ( 1.092598389) ( 1.521978616) ( 1.089060384) ( 1.089008809) 12-15 2.061095907 16-17 2.564757573 17-18 2.251660380 18-20 2.221523639 19-20 2.563396284 ( 1.090684979) ( 1.357211254) ( 1.191527356) ( 1.175579679) ( 1.356490891) Bond angles 1- 5- 6 110.92135612 1- 5- 7 113.88105252 1- 5-16 111.77482442 2- 1- 3 108.65361935 2-1-4 108.85468080 2-1-5 110.23398327 3-1-4 108.38743713 3-1-5 110.11222760 4- 1- 5 110.54692287 5- 7- 8 111.02414454 5- 7- 9 112.90381882 5- 7-19 107.19996604 5-16-17 111.29173279 6- 5- 7 108.96677263 6- 5-16 101.14770708 7- 5-16 109.37977735 7- 9-10 107.87027891 7- 9-11 108.18894073 7- 9-12 113.18412388 7-19-20 110.26405123 8- 7- 9 110.88287538 8- 7-19 106.69677775 9- 7-19 107.81446812 9-12-13 110.85884469 9-12-14 110.80987238 9-12-15 110.97292892 10- 9-11 106.54641601 10- 9-12 110.28655326 11- 9-12 110.50417079 13-12-14 108.09656524 13-12-15 107.99287090 14-12-15 107.98821162 16-17-18 103.41538522 17-18-20 161.15576355 18-20-19 101.75114800 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 519.54864489 Eigenvalues of metric 1 0.168E-02 0.268E-02 0.407E-02 0.680E-02 0.868E-02 0.992E-02 0.106E-01 0.126E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 472.383 MB (compressed) written to integral file ( 44.1%) Node minimum: 63.701 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 133808218. AND WROTE 16842795. INTEGRALS IN 50 RECORDS. CPU TIME: 1.77 SEC, REAL TIME: 2.26 SEC SORT2 READ 117715119. AND WROTE 135655156. INTEGRALS IN 1869 RECORDS. CPU TIME: 0.50 SEC, REAL TIME: 0.85 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 * 4.64 4.04 0.15 0.33 REAL TIME * 7.63 SEC DISK USED * 1.94 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 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> = 0.999601 <11.1|11.1> = 0.999644 <12.1|12.1> = 0.999651 <13.1|13.1> = 0.999545 <14.1|14.1> = 0.999750 <15.1|15.1> = 0.999791 <16.1|16.1> = 0.999702 <17.1|17.1> = 0.999568 <18.1|18.1> = 0.999460 <19.1|19.1> = 0.997903 <20.1|20.1> = 0.998325 <21.1|21.1> = 0.997943 <22.1|22.1> = 0.999020 <23.1|23.1> = 0.998647 <24.1|24.1> = 0.998633 <25.1|25.1> = 0.998476 <26.1|26.1> = 0.997747 <27.1|27.1> = 0.998149 <28.1|28.1> = 0.997867 <29.1|29.1> = 0.998465 <30.1|30.1> = 0.997579 <31.1|31.1> = 0.998641 <32.1|32.1> = 0.997845 <33.1|33.1> = 0.997820 <34.1|34.1> = 0.996244 <35.1|35.1> = 0.996356 <36.1|36.1> = 0.995818 <37.1|37.1> = 0.995805 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 -494.31610448 1400.685928 -0.25363 1.28385 -0.38456 0 start 2 0.000D+00 0.124D-01 -494.85857302 1389.396863 -0.21983 1.14718 -0.28353 1 diag,B 3 0.199D-01 0.271D-02 -494.90398790 1390.046183 -0.27804 1.47991 -0.35445 2 diag,B 4 0.600D-02 0.940D-03 -494.91216452 1389.486863 -0.31186 1.54024 -0.34673 3 diag,B 5 0.219D-02 0.362D-03 -494.91409433 1389.507628 -0.31980 1.63218 -0.35746 4 diag,B 6 0.945D-03 0.154D-03 -494.91457662 1389.518894 -0.32903 1.67401 -0.34999 5 diag,B 7 0.470D-03 0.689D-04 -494.91471280 1389.530765 -0.32094 1.69326 -0.35190 6 diag,B 8 0.172D-03 0.431D-04 -494.91481968 1389.538179 -0.31001 1.70784 -0.34964 7 orth 9 0.131D-03 0.339D-04 -494.91491596 1389.547980 -0.29414 1.72081 -0.34864 8 diag,B 10 0.138D-03 0.270D-04 -494.91502332 1389.552875 -0.26768 1.73801 -0.34782 9 diag,B 11 0.202D-03 0.204D-04 -494.91507713 1389.553817 -0.25075 1.74806 -0.34727 9 diag,B 12 0.128D-03 0.172D-04 -494.91512036 1389.558785 -0.23714 1.75602 -0.34750 9 diag,B 13 0.110D-03 0.151D-04 -494.91516812 1389.560809 -0.22305 1.76457 -0.34749 9 diag,B 14 0.135D-03 0.125D-04 -494.91521793 1389.568434 -0.20598 1.77548 -0.34814 9 diag,B 15 0.181D-03 0.104D-04 -494.91523537 1389.570335 -0.20195 1.77802 -0.34843 9 diag,B 16 0.674D-04 0.946D-05 -494.91526008 1389.572012 -0.19554 1.78234 -0.34896 9 diag,B 17 0.110D-03 0.843D-05 -494.91528561 1389.573845 -0.19122 1.78578 -0.34934 9 diag,B 18 0.127D-03 0.698D-05 -494.91531941 1389.576245 -0.18041 1.79411 -0.35000 9 orth 19 0.249D-03 0.463D-05 -494.91533035 1389.579016 -0.17369 1.79934 -0.35024 9 diag,B 20 0.150D-03 0.310D-05 -494.91533456 1389.580060 -0.17048 1.80237 -0.35035 9 diag,B 21 0.118D-03 0.124D-05 -494.91533489 1389.580481 -0.16942 1.80345 -0.35040 9 diag,B 22 0.328D-04 0.595D-06 -494.91533493 1389.580712 -0.16900 1.80384 -0.35039 9 diag,B 23 0.101D-04 0.344D-06 -494.91533493 1389.580761 -0.16910 1.80387 -0.35037 9 diag,B 24 0.282D-05 0.178D-06 -494.91533493 1389.580722 -0.16908 1.80391 -0.35035 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.915334934382 Nuclear energy 519.54864489 One-electron energy -1709.25434066 Two-electron energy 694.79036083 Virial quotient -1.00019561 !RHF STATE 1.1 Dipole moment -0.16907956 1.80390641 -0.35034719 Dipole moment /Debye -0.42972923 4.58477245 -0.89043541 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.704169 -20.684237 -20.603995 -20.596496 -11.318863 -11.297775 -11.252287 -11.244342 -11.226199 -1.569307 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.485960 -1.253471 -1.163273 -1.076692 -1.035540 -0.942518 -0.863527 -0.816193 -0.747851 -0.732370 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.714412 -0.665426 -0.630435 -0.619439 -0.608610 -0.591648 -0.581424 -0.569708 -0.555592 -0.543751 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.524570 -0.500308 -0.494923 -0.489494 -0.445755 -0.415323 -0.541832 0.168016 0.190599 HOMO 37.1 -0.541832 = -14.7440eV LUMO 38.1 0.168016 = 4.5719eV LUMO-HOMO 0.709848 = 19.3159eV ********************************************************************************************************************************** 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 * 9.46 4.82 4.04 0.15 0.33 REAL TIME * 12.92 SEC DISK USED * 1.98 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 2.180068857 3.790553067 -1.017581974 2 H 1.00 2.786271137 2.974937964 -2.807111544 3 H 1.00 0.632125264 5.101164205 -1.381347835 4 H 1.00 3.746312557 4.846269244 -0.203844779 5 C 6.00 1.324160341 1.730401381 0.767913439 6 H 1.00 0.901309688 2.501466571 2.633514090 7 C 6.00 -0.970146991 0.240392246 -0.176143584 8 H 1.00 -0.914363292 0.015872683 -2.225423211 9 C 6.00 -3.461291233 1.382031266 0.658560401 10 H 1.00 -3.426014688 3.392221461 0.188781981 11 H 1.00 -3.568174071 1.261003944 2.716948839 12 C 6.00 -5.746512306 0.116641572 -0.545032437 13 H 1.00 -5.786821861 -1.893629981 -0.106108880 14 H 1.00 -7.494472414 0.956488590 0.143706820 15 H 1.00 -5.707482237 0.319907198 -2.595709416 16 O 8.00 3.350028001 -0.003618736 1.359922025 17 O 8.00 4.052581100 -1.354505342 -0.703935027 18 H 1.00 2.376790331 -2.837668692 -0.952784872 19 O 8.00 -0.800106485 -2.269607228 0.893930898 20 O 8.00 0.409940316 -3.845254626 -0.725983459 Bond lengths in Bohr (Angstrom) 1-2 2.057942002 1-3 2.060620423 1-4 2.056653640 1-5 2.857411106 5-6 2.062476664 ( 1.089016005) ( 1.090433364) ( 1.088334233) ( 1.512076834) ( 1.091415645) 5- 7 2.893996721 5-16 2.731563601 7- 8 2.062296741 7- 9 2.864588980 7-19 2.733874637 ( 1.531437107) ( 1.445481203) ( 1.091320434) ( 1.515875202) ( 1.446704150) 9-10 2.064655133 9-11 2.064711727 9-12 2.876122763 12-13 2.058025866 12-14 2.057928404 ( 1.092568441) ( 1.092598389) ( 1.521978616) ( 1.089060384) ( 1.089008809) 12-15 2.061095907 16-17 2.564757573 17-18 2.251660380 18-20 2.221523639 19-20 2.563396284 ( 1.090684979) ( 1.357211254) ( 1.191527356) ( 1.175579679) ( 1.356490891) Bond angles 1- 5- 6 110.92135612 1- 5- 7 113.88105252 1- 5-16 111.77482442 2- 1- 3 108.65361935 2-1-4 108.85468080 2-1-5 110.23398327 3-1-4 108.38743713 3-1-5 110.11222760 4- 1- 5 110.54692287 5- 7- 8 111.02414454 5- 7- 9 112.90381882 5- 7-19 107.19996604 5-16-17 111.29173279 6- 5- 7 108.96677263 6- 5-16 101.14770708 7- 5-16 109.37977735 7- 9-10 107.87027891 7- 9-11 108.18894073 7- 9-12 113.18412388 7-19-20 110.26405123 8- 7- 9 110.88287538 8- 7-19 106.69677775 9- 7-19 107.81446812 9-12-13 110.85884469 9-12-14 110.80987238 9-12-15 110.97292892 10- 9-11 106.54641601 10- 9-12 110.28655326 11- 9-12 110.50417079 13-12-14 108.09656524 13-12-15 107.99287090 14-12-15 107.98821162 16-17-18 103.41538522 17-18-20 161.15576355 18-20-19 101.75114800 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 519.54864489 Eigenvalues of metric 1 0.367E-04 0.671E-04 0.113E-03 0.209E-03 0.249E-03 0.281E-03 0.330E-03 0.421E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9029.288 MB (compressed) written to integral file ( 44.5%) Node minimum: 1255.932 MB, node maximum: 1313.341 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 2533584531. AND WROTE 292828103. INTEGRALS IN 844 RECORDS. CPU TIME: 32.26 SEC, REAL TIME: 47.48 SEC SORT2 READ 2040486625. AND WROTE 2330089245. INTEGRALS IN 34594 RECORDS. CPU TIME: 9.17 SEC, REAL TIME: 16.68 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 * 62.51 53.05 4.82 4.04 0.15 0.33 REAL TIME * 90.58 SEC DISK USED * 33.48 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> = 0.999957 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999945 <17.1|17.1> = 0.999936 <18.1|18.1> = 0.999945 <19.1|19.1> = 0.999900 <20.1|20.1> = 0.999895 <21.1|21.1> = 0.999888 <22.1|22.1> = 0.999901 <23.1|23.1> = 0.999893 <24.1|24.1> = 0.999909 <25.1|25.1> = 0.999894 <26.1|26.1> = 0.999898 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999877 <29.1|29.1> = 0.999913 <30.1|30.1> = 0.999873 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999902 <33.1|33.1> = 0.999858 <34.1|34.1> = 0.999886 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999828 <37.1|37.1> = 0.999840 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.99691869 1389.581522 -0.17084 1.80625 -0.34943 0 start 2 0.000D+00 0.300D-02 -495.04712837 1390.292417 -0.17322 1.76440 -0.30967 1 diag,B 3 0.866D-02 0.474D-03 -495.05031006 1389.915249 -0.16095 1.77739 -0.31363 2 diag,B 4 0.223D-02 0.106D-03 -495.05067317 1389.868768 -0.16048 1.80197 -0.31602 3 diag,B 5 0.555D-03 0.358D-04 -495.05072931 1389.796104 -0.15802 1.81777 -0.31692 4 diag,B 6 0.174D-03 0.154D-04 -495.05074259 1389.794209 -0.15622 1.82512 -0.31823 5 diag,B 7 0.662D-04 0.884D-05 -495.05075084 1389.795265 -0.15336 1.83009 -0.31774 6 diag,B 8 0.337D-04 0.723D-05 -495.05075959 1389.796516 -0.14922 1.83414 -0.31767 7 orth 9 0.244D-04 0.590D-05 -495.05077028 1389.798772 -0.14312 1.83831 -0.31749 8 diag,B 10 0.304D-04 0.495D-05 -495.05078018 1389.800012 -0.13702 1.84199 -0.31749 9 diag,B 11 0.315D-04 0.432D-05 -495.05078755 1389.800987 -0.13290 1.84452 -0.31778 9 diag,B 12 0.240D-04 0.405D-05 -495.05079379 1389.801821 -0.13032 1.84621 -0.31796 9 diag,B 13 0.203D-04 0.381D-05 -495.05080549 1389.803595 -0.12603 1.84916 -0.31846 9 diag,B 14 0.403D-04 0.346D-05 -495.05082407 1389.806004 -0.11820 1.85480 -0.31910 9 diag,B 15 0.778D-04 0.287D-05 -495.05083788 1389.809016 -0.11144 1.85986 -0.31972 9 diag,B 16 0.759D-04 0.232D-05 -495.05084843 1389.811069 -0.10349 1.86570 -0.32037 9 diag,B 17 0.865D-04 0.163D-05 -495.05085348 1389.813878 -0.09656 1.87082 -0.32104 9 diag,B 18 0.801D-04 0.844D-06 -495.05085422 1389.814722 -0.09371 1.87283 -0.32124 9 orth 19 0.337D-04 0.440D-06 -495.05085428 1389.814896 -0.09300 1.87331 -0.32130 9 diag,B 20 0.937D-05 0.264D-06 -495.05085429 1389.814822 -0.09316 1.87329 -0.32122 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.050854291024 Nuclear energy 519.54864489 One-electron energy -1709.50691010 Two-electron energy 694.90741091 Virial quotient -1.00097978 !RHF STATE 1.1 Dipole moment -0.09315848 1.87329050 -0.32121674 Dipole moment /Debye -0.23676973 4.76111768 -0.81639803 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.709686 -20.689210 -20.602231 -20.591222 -11.318931 -11.296109 -11.246771 -11.239241 -11.218758 -1.569694 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481393 -1.254247 -1.161061 -1.075590 -1.034835 -0.942054 -0.864314 -0.816291 -0.751635 -0.733597 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.717401 -0.666818 -0.630850 -0.623734 -0.610383 -0.591771 -0.584171 -0.569119 -0.556549 -0.548696 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.525146 -0.501183 -0.494226 -0.490367 -0.444788 -0.414217 -0.559470 0.039810 0.051019 HOMO 37.1 -0.559470 = -15.2240eV LUMO 38.1 0.039810 = 1.0833eV LUMO-HOMO 0.599280 = 16.3072eV ********************************************************************************************************************************** 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 * 172.53 110.02 53.05 4.82 4.04 0.15 0.33 REAL TIME * 217.89 SEC DISK USED * 33.64 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 ) 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: 514.77 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 10.99 sec Construction of ABS: Pseudo-inverse stability 1.12E-10 Smallest eigenvalue of S 1.84E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.24E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.84E-05 (threshold= 1.84E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.79E-10 Smallest eigenvalue of S 1.95E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.95E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.95E-06 (threshold= 1.95E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.49 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.02 sec TOTAL ALPHA BETA Singles Contributions MO -0.006005967 -0.002973373 -0.003032593 Singles Contributions CABS -0.021976471 -0.011169138 -0.010807333 Pure DF-RHF relaxation -0.021750391 CPU time for singles 7.42 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 239.56 sec CPU time for F12 matrices 240.17 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 1.49547542 -2.03242049 -497.10502517 -2.0542E+00 4.92E-01 12.80 1 1 1 0 0 2 1.49616499 -2.03211831 -497.10472299 3.0218E-04 2.73E-04 77.15 0 0 0 1 1 3 1.49680116 -2.03280633 -497.10541101 -6.8802E-04 2.93E-06 152.64 0 0 0 2 2 4 1.49682160 -2.03281199 -497.10541668 -5.6655E-06 2.08E-08 232.91 0 0 0 3 3 5 1.49682378 -2.03281203 -497.10541672 -4.0477E-08 2.47E-10 316.27 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.50003763 -2.04323565 -497.11584033 -1.0424E-02 4.73E-04 390.96 1 1 1 1 1 7 1.50003450 -2.04323653 -497.11584122 -8.8810E-07 2.44E-08 475.83 1 1 1 2 2 8 1.50003491 -2.04323646 -497.11584114 7.7396E-08 6.18E-11 562.88 1 1 1 3 3 CPU time for iterative RMP2-F12 562.88 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349353338 -0.304309164 -0.023773035 -0.021271138 RMP2-F12/3*C(FIX) -0.338928916 -0.296910478 -0.022210333 -0.019808105 RMP2-F12/3*C(DX) -0.343583866 -0.301437105 -0.022292653 -0.019854107 RMP2-F12/3*C(FIX,DX) -0.379246354 -0.335631122 -0.023173207 -0.020442025 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.687877152 -1.256662958 -0.214372462 -0.216841733 RMP2-F12/3C(FIX) -2.037230490 -1.560972122 -0.238145497 -0.238112872 RMP2-F12/3*C(FIX) -2.026806068 -1.553573435 -0.236582794 -0.236649839 RMP2-F12/3*C(DX) -2.031461018 -1.558100063 -0.236665115 -0.236695840 RMP2-F12/3*C(FIX,DX) -2.067123506 -1.592294079 -0.237545668 -0.237283759 Reference energy -495.050854291034 CABS relaxation correction to RHF -0.021750390722 New reference energy -495.072604681756 RMP2-F12 singles (MO) energy -0.006005966598 RMP2-F12 pair energy -2.037230490176 RMP2-F12 correlation energy -2.043236456774 RMP2-F12/3C(FIX) energy -497.115841138530 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49063847 -1.68758961 -496.73844390 -1.68758961 -0.00575919 0.51D-04 0.21D-02 1 1 1743.84 2 1.49588791 -1.69379890 -496.74465319 -0.00620930 -0.00001284 0.25D-05 0.50D-05 2 2 1870.33 3 1.49605486 -1.69389899 -496.74475328 -0.00010009 -0.00000016 0.14D-06 0.28D-07 3 3 2002.90 4 1.49605979 -1.69389954 -496.74475383 -0.00000055 0.00000000 0.55D-08 0.42D-09 4 4 2134.85 Norm of t1 vector: 0.05017682 S-energy: -0.00496776 T1 diagnostic: 0.00076151 Norm of t2 vector: 0.70252550 P-energy: -1.68893178 Alpha-Beta: -1.25847275 Alpha-Alpha: -0.21434658 Beta-Beta: -0.21611245 Spin contamination 0.00000000 Reference energy -495.072604681755 RHF-RMP2 correlation energy -1.693899540683 !RHF-RMP2 energy -496.766504222438 (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 1.48494973 -1.65139270 -496.70224699 -1.65139270 -0.05301251 0.15D-01 0.86D-02 0 0 5793.68 2 1.52987883 -1.69611892 -496.74697322 -0.04472622 -0.00615702 0.13D-02 0.17D-02 1 1 9317.63 3 1.55607652 -1.70423629 -496.75509058 -0.00811737 -0.00184467 0.18D-02 0.16D-03 2 2 12890.26 4 1.57943039 -1.71200083 -496.76285512 -0.00776454 -0.00064062 0.59D-03 0.71D-04 3 3 16432.31 5 1.60427028 -1.71504307 -496.76589736 -0.00304224 -0.00027144 0.34D-03 0.18D-04 4 4 19935.11 6 1.62306051 -1.71618302 -496.76703732 -0.00113995 -0.00009774 0.10D-03 0.12D-04 5 5 23470.15 7 1.63980408 -1.71726907 -496.76812336 -0.00108605 -0.00004002 0.51D-04 0.30D-05 6 6 26950.64 8 1.64443668 -1.71738126 -496.76823555 -0.00011219 -0.00002272 0.27D-04 0.22D-05 6 2 30423.83 9 1.65280287 -1.71780309 -496.76865738 -0.00042184 -0.00000945 0.11D-04 0.91D-06 6 1 33907.24 10 1.65962715 -1.71798487 -496.76883916 -0.00018178 -0.00000221 0.17D-05 0.34D-06 6 5 37340.41 11 1.66098111 -1.71795946 -496.76881375 0.00002541 -0.00000069 0.56D-06 0.90D-07 6 3 40789.32 12 1.66236234 -1.71801582 -496.76887011 -0.00005636 -0.00000019 0.14D-06 0.31D-07 6 4 44232.75 13 1.66227595 -1.71800630 -496.76886059 0.00000952 -0.00000005 0.34D-07 0.91D-08 6 6 47625.88 14 1.66262844 -1.71802244 -496.76887673 -0.00001614 -0.00000001 0.15D-07 0.18D-08 6 2 51067.85 15 1.66244252 -1.71801521 -496.76886951 0.00000723 0.00000000 0.33D-08 0.59D-09 6 5 54519.61 16 1.66242799 -1.71801213 -496.76886642 0.00000309 0.00000000 0.12D-08 0.12D-09 6 1 57957.07 17 1.66239939 -1.71801088 -496.76886517 0.00000125 0.00000000 0.70D-09 0.65D-10 6 3 61363.26 Norm of t1 vector: 0.34804178 S-energy: -0.00586800 T1 diagnostic: 0.03258624 D1 diagnostic: 0.22223655 Norm of t2 vector: 0.73570803 P-energy: -1.71214288 Alpha-Beta: -1.32278717 Alpha-Alpha: -0.19117445 Beta-Beta: -0.19818126 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 10 1 1 -0.07247370 11 1 1 -0.05860328 15 1 1 0.07260531 17 1 1 0.08015775 19 1 1 -0.12303045 24 1 1 0.11019681 27 1 1 -0.20468387 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.050854291033 CABS relaxation correction to RHF -0.021750390722 New reference energy -495.072604681755 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005867996530 RCCSD-F12a pair energy -2.049776549652 RCCSD-F12a correlation energy -2.055644546182 Triples (T) contribution -0.075602806395 Total correlation energy -2.131247352576 RHF-RCCSD-F12a energy -497.128249227936 RHF-RCCSD[T]-F12a energy -497.210308849549 RHF-RCCSD-T-F12a energy -497.203207802063 !RHF-RCCSD(T)-F12a energy -497.203852034331 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (17 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 * 102680.36 102507.83 110.02 53.05 4.82 4.04 0.15 0.33 REAL TIME * 109624.88 SEC DISK USED * 144.19 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 -497.20385203 -495.05085429 -494.91533493 -488.67087626 ********************************************************************************************************************************** Variable memory released