Primary working directories : /scratch/8273477 Secondary working directories : /scratch/8273477 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/p-17ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/p-17ooh/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 node120.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 H 2.2252246847 0.1029244746 -1.8730850431 C 2.4132564625 -0.49929923 -0.9860496865 H 2.5249456915 -1.540339047 -1.2875582491 H 3.3451457619 -0.1705741653 -0.5275055861 C 1.2620559381 -0.3752200558 -0.0007582907 C -0.066293507 -0.6996405497 -0.6835626526 H 0.0552364793 -1.6720059037 -1.1653623897 H -0.2273979178 0.0223868058 -1.4849776323 C -1.3126677771 -0.7693881038 0.194253582 H -1.1550502202 -1.4856039128 1.0041049703 C -2.5369284836 -1.1878667094 -0.6024140026 H -2.3909620359 -2.1832216129 -1.022734709 H -2.7232030224 -0.490675875 -1.4172963227 H -3.4130062606 -1.2081907387 0.0433998325 C 1.5141047388 -1.1649841129 1.2702293074 H 1.4496698711 -2.2316383381 1.0565258522 H 0.783660562 -0.916437026 2.0375956625 H 2.5083064415 -0.9524090493 1.6606553466 O 1.2498505485 1.0264624827 0.486384778 O 0.9920891956 1.8958304145 -0.4397696832 O -1.5395123415 0.4276448452 0.9302819589 O -1.8611082013 1.4791862776 0.0288095605 H -1.0194306082 1.95245913 -0.0368106034 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.02 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 1.62 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/node120.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 01-Dec-17 TIME: 14:10:23 ********************************************************************************************************************************** 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 H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 H 1.00 4.205065235 0.194499069 -3.539617752 2 C 6.00 4.560393799 -0.943538802 -1.863363859 3 H 1.00 4.771455854 -2.910818948 -2.433132469 4 H 1.00 6.321409360 -0.322338458 -0.996841091 5 C 6.00 2.384940086 -0.709063144 -0.001432962 6 C 6.00 -0.125276573 -1.322129029 -1.291746207 7 H 1.00 0.104381818 -3.159633248 -2.202215760 8 H 1.00 -0.429719787 0.042304932 -2.806201036 9 C 6.00 -2.480582600 -1.453932805 0.367086070 10 H 1.00 -2.182728584 -2.807384535 1.897483401 11 C 6.00 -4.794100049 -2.244742761 -1.138397483 12 H 1.00 -4.518263438 -4.125690933 -1.932688505 13 H 1.00 -5.146107913 -0.927243023 -2.678301897 14 H 1.00 -6.449647117 -2.283149611 0.082013798 15 C 6.00 2.861243291 -2.201500921 2.400385515 16 H 1.00 2.739479037 -4.217185283 1.996544511 17 H 1.00 1.480903842 -1.731814996 3.850497769 18 H 1.00 4.740012228 -1.799792268 3.138183804 19 O 8.00 2.361875242 1.939732976 0.919134025 20 O 8.00 1.874776878 3.582600275 -0.831044262 21 O 8.00 -2.909256701 0.808131639 1.757978127 22 O 8.00 -3.516984801 2.795256962 0.054442179 23 H 1.00 -1.926444659 3.689613038 -0.069561959 Bond lengths in Bohr (Angstrom) 1-2 2.056991905 2-3 2.058974170 2-4 2.058622691 2-5 2.873040961 5-6 2.888242670 ( 1.088513235) ( 1.089562205) ( 1.089376210) ( 1.520347797) ( 1.528392195) 5-15 2.867571665 5-19 2.804299637 6- 7 2.063521150 6- 8 2.061052919 6- 9 2.883845218 ( 1.517453570) ( 1.483971455) ( 1.091968363) ( 1.090662231) ( 1.526065164) 9-10 2.064622142 9-11 2.871275692 9-21 2.689847161 11-12 2.060327665 11-13 2.056944506 ( 1.092550983) ( 1.519413657) ( 1.423405813) ( 1.090278443) ( 1.088488153) 11-14 2.057113238 15-16 2.059343958 15-17 2.056396705 15-18 2.058030339 19-20 2.449367635 ( 1.088577442) ( 1.089757888) ( 1.088198269) ( 1.089062751) ( 1.296149529) 21-22 2.687012322 22-23 1.828952640 ( 1.421905681) ( 0.967840054) Bond angles 1-2-3 108.71240902 1-2-4 108.89500493 1-2-5 110.61972542 2-5-6 110.56342584 2- 5-15 111.99738377 2- 5-19 107.22089139 3- 2- 4 108.48810304 3- 2- 5 109.56849376 4-2-5 110.50663831 5-6-7 106.82204105 5-6-8 108.42890579 5-6-9 117.55198955 5-15-16 109.59368003 5-15-17 111.11683853 5-15-18 110.50652873 5-19-20 113.61636150 6- 5-15 114.08384151 6- 5-19 109.87671823 6- 9-10 109.78632039 6- 9-11 111.65762462 6- 9-21 112.90234283 7- 6- 8 106.36349758 7- 6- 9 107.69776805 8- 6- 9 109.40737800 9-11-12 110.22484750 9-11-13 110.73260280 9-11-14 110.03143695 9-21-22 109.27686189 10- 9-11 108.92595784 10- 9-21 101.01049616 11- 9-21 111.98309285 12-11-13 108.60527885 12-11-14 108.62748754 13-11-14 108.56454351 15- 5-19 102.59203490 16-15-17 108.79339041 16-15-18 108.38086146 17-15-18 108.38437597 21-22-23 102.00074092 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 620.20887907 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.223E+00 0.226E+00 0.271E+00 0.308E+00 0.351E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.272 MB (compressed) written to integral file ( 68.3%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2213695. AND WROTE 255270. INTEGRALS IN 1 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.13 SEC SORT2 READ 1806077. AND WROTE 2033136. INTEGRALS IN 42 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.68 0.53 REAL TIME * 3.04 SEC DISK USED * 36.11 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 -527.19095682 1625.212224 1.13887 -2.33344 -0.41098 0 start 2 0.000D+00 0.702D-02 -527.27914834 1622.950520 0.77946 -1.47745 -0.59701 1 diag,B 3 0.108D-01 0.240D-02 -527.29456950 1621.732396 0.68603 -1.21853 -0.49447 2 diag,B 4 0.404D-02 0.108D-02 -527.30156875 1621.357830 0.63873 -1.07650 -0.50381 3 diag,B 5 0.273D-02 0.719D-03 -527.30524869 1621.303868 0.63389 -1.03645 -0.51040 4 diag,B 6 0.187D-02 0.524D-03 -527.30873473 1621.211224 0.62885 -0.99914 -0.51519 5 diag,B 7 0.328D-02 0.131D-03 -527.30886569 1621.238595 0.62383 -0.99362 -0.52463 6 fixocc 8 0.488D-03 0.513D-04 -527.30887827 1621.225432 0.62329 -0.99282 -0.52214 7 diag,B 9 0.286D-03 0.181D-04 -527.30887963 1621.232559 0.62301 -0.99330 -0.52338 8 diag,B 10 0.862D-04 0.754D-05 -527.30888001 1621.230247 0.62295 -0.99322 -0.52298 9 orth 11 0.360D-04 0.512D-05 -527.30888034 1621.230872 0.62289 -0.99319 -0.52314 9 diag,B 12 0.190D-04 0.420D-05 -527.30888094 1621.230675 0.62290 -0.99313 -0.52309 9 diag,B 13 0.316D-04 0.372D-05 -527.30888229 1621.230751 0.62298 -0.99310 -0.52306 9 diag,B 14 0.917D-04 0.255D-05 -527.30888314 1621.230867 0.62307 -0.99307 -0.52307 9 diag,B 15 0.120D-03 0.991D-06 -527.30888320 1621.230824 0.62311 -0.99303 -0.52306 9 diag,B 16 0.292D-04 0.433D-06 -527.30888320 1621.230862 0.62314 -0.99301 -0.52307 9 diag,B 17 0.653D-05 0.201D-06 -527.30888320 1621.230871 0.62315 -0.99301 -0.52307 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.308883200022 Nuclear energy 620.20887907 One-electron energy -1958.13319783 Two-electron energy 810.61543556 Virial quotient -1.00902024 !RHF STATE 1.1 Dipole moment 0.62314947 -0.99301104 -0.52307083 Dipole moment /Debye 1.58378424 -2.52381700 -1.32942637 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.347810 -20.338081 -20.306247 -20.298850 -11.123663 -11.109587 -11.062311 -11.055872 -11.055064 -11.044459 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.465031 -1.399133 -1.150943 -1.110770 -1.012382 -0.973968 -0.920959 -0.912033 -0.775986 -0.720821 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.649078 -0.627425 -0.608251 -0.601736 -0.586778 -0.562050 -0.536714 -0.534031 -0.514214 -0.511811 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.501575 -0.497121 -0.495648 -0.483616 -0.450202 -0.428152 -0.412921 -0.355645 -0.343991 -0.338637 41.1 42.1 43.1 -0.455195 0.460924 0.481733 HOMO 41.1 -0.455195 = -12.3865eV LUMO 42.1 0.460924 = 12.5424eV LUMO-HOMO 0.916119 = 24.9289eV ********************************************************************************************************************************** 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 * 0.93 0.25 0.53 REAL TIME * 3.76 SEC DISK USED * 102.51 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 H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 H 1.00 4.205065235 0.194499069 -3.539617752 2 C 6.00 4.560393799 -0.943538802 -1.863363859 3 H 1.00 4.771455854 -2.910818948 -2.433132469 4 H 1.00 6.321409360 -0.322338458 -0.996841091 5 C 6.00 2.384940086 -0.709063144 -0.001432962 6 C 6.00 -0.125276573 -1.322129029 -1.291746207 7 H 1.00 0.104381818 -3.159633248 -2.202215760 8 H 1.00 -0.429719787 0.042304932 -2.806201036 9 C 6.00 -2.480582600 -1.453932805 0.367086070 10 H 1.00 -2.182728584 -2.807384535 1.897483401 11 C 6.00 -4.794100049 -2.244742761 -1.138397483 12 H 1.00 -4.518263438 -4.125690933 -1.932688505 13 H 1.00 -5.146107913 -0.927243023 -2.678301897 14 H 1.00 -6.449647117 -2.283149611 0.082013798 15 C 6.00 2.861243291 -2.201500921 2.400385515 16 H 1.00 2.739479037 -4.217185283 1.996544511 17 H 1.00 1.480903842 -1.731814996 3.850497769 18 H 1.00 4.740012228 -1.799792268 3.138183804 19 O 8.00 2.361875242 1.939732976 0.919134025 20 O 8.00 1.874776878 3.582600275 -0.831044262 21 O 8.00 -2.909256701 0.808131639 1.757978127 22 O 8.00 -3.516984801 2.795256962 0.054442179 23 H 1.00 -1.926444659 3.689613038 -0.069561959 Bond lengths in Bohr (Angstrom) 1-2 2.056991905 2-3 2.058974170 2-4 2.058622691 2-5 2.873040961 5-6 2.888242670 ( 1.088513235) ( 1.089562205) ( 1.089376210) ( 1.520347797) ( 1.528392195) 5-15 2.867571665 5-19 2.804299637 6- 7 2.063521150 6- 8 2.061052919 6- 9 2.883845218 ( 1.517453570) ( 1.483971455) ( 1.091968363) ( 1.090662231) ( 1.526065164) 9-10 2.064622142 9-11 2.871275692 9-21 2.689847161 11-12 2.060327665 11-13 2.056944506 ( 1.092550983) ( 1.519413657) ( 1.423405813) ( 1.090278443) ( 1.088488153) 11-14 2.057113238 15-16 2.059343958 15-17 2.056396705 15-18 2.058030339 19-20 2.449367635 ( 1.088577442) ( 1.089757888) ( 1.088198269) ( 1.089062751) ( 1.296149529) 21-22 2.687012322 22-23 1.828952640 ( 1.421905681) ( 0.967840054) Bond angles 1-2-3 108.71240902 1-2-4 108.89500493 1-2-5 110.61972542 2-5-6 110.56342584 2- 5-15 111.99738377 2- 5-19 107.22089139 3- 2- 4 108.48810304 3- 2- 5 109.56849376 4-2-5 110.50663831 5-6-7 106.82204105 5-6-8 108.42890579 5-6-9 117.55198955 5-15-16 109.59368003 5-15-17 111.11683853 5-15-18 110.50652873 5-19-20 113.61636150 6- 5-15 114.08384151 6- 5-19 109.87671823 6- 9-10 109.78632039 6- 9-11 111.65762462 6- 9-21 112.90234283 7- 6- 8 106.36349758 7- 6- 9 107.69776805 8- 6- 9 109.40737800 9-11-12 110.22484750 9-11-13 110.73260280 9-11-14 110.03143695 9-21-22 109.27686189 10- 9-11 108.92595784 10- 9-21 101.01049616 11- 9-21 111.98309285 12-11-13 108.60527885 12-11-14 108.62748754 13-11-14 108.56454351 15- 5-19 102.59203490 16-15-17 108.79339041 16-15-18 108.38086146 17-15-18 108.38437597 21-22-23 102.00074092 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 620.20887907 Eigenvalues of metric 1 0.159E-02 0.273E-02 0.350E-02 0.412E-02 0.497E-02 0.741E-02 0.102E-01 0.116E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 753.140 MB (compressed) written to integral file ( 43.5%) Node minimum: 102.760 MB, node maximum: 112.984 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 216358930. AND WROTE 27546200. INTEGRALS IN 80 RECORDS. CPU TIME: 4.39 SEC, REAL TIME: 5.44 SEC SORT2 READ 191898629. AND WROTE 222932170. INTEGRALS IN 3017 RECORDS. CPU TIME: 0.47 SEC, REAL TIME: 0.87 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 * 9.20 8.26 0.25 0.53 REAL TIME * 14.01 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> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999551 <12.1|12.1> = 0.999659 <13.1|13.1> = 0.999680 <14.1|14.1> = 0.999626 <15.1|15.1> = 0.999675 <16.1|16.1> = 0.999732 <17.1|17.1> = 0.999869 <18.1|18.1> = 0.999822 <19.1|19.1> = 0.999509 <20.1|20.1> = 0.999140 <21.1|21.1> = 0.998794 <22.1|22.1> = 0.998397 <23.1|23.1> = 0.998404 <24.1|24.1> = 0.998402 <25.1|25.1> = 0.998587 <26.1|26.1> = 0.998330 <27.1|27.1> = 0.998384 <28.1|28.1> = 0.999372 <29.1|29.1> = 0.998842 <30.1|30.1> = 0.998390 <31.1|31.1> = 0.999099 <32.1|32.1> = 0.998160 <33.1|33.1> = 0.998020 <34.1|34.1> = 0.997980 <35.1|35.1> = 0.998070 <36.1|36.1> = 0.997958 <37.1|37.1> = 0.997895 <38.1|38.1> = 0.995851 <39.1|39.1> = 0.996115 <40.1|40.1> = 0.996341 <41.1|41.1> = 0.995283 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 -533.38073654 1628.397882 0.60220 -1.05926 -0.57044 0 start 2 0.000D+00 0.115D-01 -533.97055976 1616.816715 0.52149 -0.92093 -0.43518 1 diag,B 3 0.189D-01 0.252D-02 -534.02105140 1617.594334 0.68503 -1.18073 -0.54580 2 diag,B 4 0.571D-02 0.872D-03 -534.03015395 1616.986116 0.72129 -1.20633 -0.55389 3 diag,B 5 0.209D-02 0.338D-03 -534.03228551 1617.031853 0.75358 -1.27137 -0.57292 4 diag,B 6 0.919D-03 0.129D-03 -534.03270534 1617.043342 0.76650 -1.30142 -0.57290 5 diag,B 7 0.449D-03 0.471D-04 -534.03276066 1617.054546 0.76772 -1.30882 -0.57554 6 diag,B 8 0.106D-03 0.246D-04 -534.03279432 1617.055776 0.76891 -1.31539 -0.57344 7 orth 9 0.725D-04 0.168D-04 -534.03281102 1617.061554 0.76936 -1.31863 -0.57331 8 diag,B 10 0.492D-04 0.943D-05 -534.03281872 1617.057029 0.76994 -1.32052 -0.57268 9 diag,B 11 0.437D-04 0.366D-05 -534.03281969 1617.056634 0.77021 -1.32086 -0.57252 9 diag,B 12 0.158D-04 0.166D-05 -534.03281990 1617.056146 0.77030 -1.32084 -0.57246 9 diag,B 13 0.463D-05 0.133D-05 -534.03282008 1617.056116 0.77032 -1.32086 -0.57243 9 diag,B 14 0.334D-05 0.124D-05 -534.03282034 1617.056160 0.77032 -1.32086 -0.57242 9 diag,B 15 0.507D-05 0.115D-05 -534.03282091 1617.056118 0.77032 -1.32089 -0.57239 9 diag,B 16 0.127D-04 0.949D-06 -534.03282162 1617.056176 0.77030 -1.32086 -0.57238 9 diag,B 17 0.233D-04 0.581D-06 -534.03282187 1617.056176 0.77028 -1.32078 -0.57235 9 diag,B 18 0.182D-04 0.271D-06 -534.03282190 1617.056135 0.77028 -1.32072 -0.57234 9 orth 19 0.579D-05 0.122D-06 -534.03282190 1617.056189 0.77028 -1.32069 -0.57236 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.032821899570 Nuclear energy 620.20887907 One-electron energy -1962.76979548 Two-electron energy 808.52809451 Virial quotient -1.00029117 !RHF STATE 1.1 Dipole moment 0.77027803 -1.32069489 -0.57235530 Dipole moment /Debye 1.95772324 -3.35665171 -1.45468679 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660670 -20.651537 -20.611061 -20.609636 -11.312760 -11.291884 -11.241259 -11.238629 -11.238077 -11.223599 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.557741 -1.478037 -1.224368 -1.186268 -1.075677 -1.025992 -0.962486 -0.951208 -0.827501 -0.786660 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.714751 -0.704719 -0.686764 -0.674194 -0.658383 -0.636684 -0.602169 -0.582933 -0.573467 -0.559974 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.557192 -0.553934 -0.543925 -0.535146 -0.511388 -0.492578 -0.481264 -0.465549 -0.455693 -0.434286 41.1 42.1 43.1 -0.553554 0.165714 0.198599 HOMO 41.1 -0.553554 = -15.0630eV LUMO 42.1 0.165714 = 4.5093eV LUMO-HOMO 0.719268 = 19.5723eV ********************************************************************************************************************************** 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 * 16.73 7.53 8.26 0.25 0.53 REAL TIME * 22.52 SEC DISK USED * 3.17 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 H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 H 1.00 4.205065235 0.194499069 -3.539617752 2 C 6.00 4.560393799 -0.943538802 -1.863363859 3 H 1.00 4.771455854 -2.910818948 -2.433132469 4 H 1.00 6.321409360 -0.322338458 -0.996841091 5 C 6.00 2.384940086 -0.709063144 -0.001432962 6 C 6.00 -0.125276573 -1.322129029 -1.291746207 7 H 1.00 0.104381818 -3.159633248 -2.202215760 8 H 1.00 -0.429719787 0.042304932 -2.806201036 9 C 6.00 -2.480582600 -1.453932805 0.367086070 10 H 1.00 -2.182728584 -2.807384535 1.897483401 11 C 6.00 -4.794100049 -2.244742761 -1.138397483 12 H 1.00 -4.518263438 -4.125690933 -1.932688505 13 H 1.00 -5.146107913 -0.927243023 -2.678301897 14 H 1.00 -6.449647117 -2.283149611 0.082013798 15 C 6.00 2.861243291 -2.201500921 2.400385515 16 H 1.00 2.739479037 -4.217185283 1.996544511 17 H 1.00 1.480903842 -1.731814996 3.850497769 18 H 1.00 4.740012228 -1.799792268 3.138183804 19 O 8.00 2.361875242 1.939732976 0.919134025 20 O 8.00 1.874776878 3.582600275 -0.831044262 21 O 8.00 -2.909256701 0.808131639 1.757978127 22 O 8.00 -3.516984801 2.795256962 0.054442179 23 H 1.00 -1.926444659 3.689613038 -0.069561959 Bond lengths in Bohr (Angstrom) 1-2 2.056991905 2-3 2.058974170 2-4 2.058622691 2-5 2.873040961 5-6 2.888242670 ( 1.088513235) ( 1.089562205) ( 1.089376210) ( 1.520347797) ( 1.528392195) 5-15 2.867571665 5-19 2.804299637 6- 7 2.063521150 6- 8 2.061052919 6- 9 2.883845218 ( 1.517453570) ( 1.483971455) ( 1.091968363) ( 1.090662231) ( 1.526065164) 9-10 2.064622142 9-11 2.871275692 9-21 2.689847161 11-12 2.060327665 11-13 2.056944506 ( 1.092550983) ( 1.519413657) ( 1.423405813) ( 1.090278443) ( 1.088488153) 11-14 2.057113238 15-16 2.059343958 15-17 2.056396705 15-18 2.058030339 19-20 2.449367635 ( 1.088577442) ( 1.089757888) ( 1.088198269) ( 1.089062751) ( 1.296149529) 21-22 2.687012322 22-23 1.828952640 ( 1.421905681) ( 0.967840054) Bond angles 1-2-3 108.71240902 1-2-4 108.89500493 1-2-5 110.61972542 2-5-6 110.56342584 2- 5-15 111.99738377 2- 5-19 107.22089139 3- 2- 4 108.48810304 3- 2- 5 109.56849376 4-2-5 110.50663831 5-6-7 106.82204105 5-6-8 108.42890579 5-6-9 117.55198955 5-15-16 109.59368003 5-15-17 111.11683853 5-15-18 110.50652873 5-19-20 113.61636150 6- 5-15 114.08384151 6- 5-19 109.87671823 6- 9-10 109.78632039 6- 9-11 111.65762462 6- 9-21 112.90234283 7- 6- 8 106.36349758 7- 6- 9 107.69776805 8- 6- 9 109.40737800 9-11-12 110.22484750 9-11-13 110.73260280 9-11-14 110.03143695 9-21-22 109.27686189 10- 9-11 108.92595784 10- 9-21 101.01049616 11- 9-21 111.98309285 12-11-13 108.60527885 12-11-14 108.62748754 13-11-14 108.56454351 15- 5-19 102.59203490 16-15-17 108.79339041 16-15-18 108.38086146 17-15-18 108.38437597 21-22-23 102.00074092 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 620.20887907 Eigenvalues of metric 1 0.265E-04 0.427E-04 0.817E-04 0.111E-03 0.149E-03 0.172E-03 0.201E-03 0.282E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14196.146 MB (compressed) written to integral file ( 43.4%) Node minimum: 1888.485 MB, node maximum: 2123.891 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 4085811551. AND WROTE 475041073. INTEGRALS IN 1366 RECORDS. CPU TIME: 71.48 SEC, REAL TIME: 92.39 SEC SORT2 READ 3295804530. AND WROTE 3797866281. INTEGRALS IN 56161 RECORDS. CPU TIME: 8.58 SEC, REAL TIME: 17.01 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 * 118.50 101.76 7.53 8.26 0.25 0.53 REAL TIME * 155.47 SEC DISK USED * 53.77 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999950 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999956 <18.1|18.1> = 0.999952 <19.1|19.1> = 0.999940 <20.1|20.1> = 0.999920 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999923 <23.1|23.1> = 0.999892 <24.1|24.1> = 0.999900 <25.1|25.1> = 0.999899 <26.1|26.1> = 0.999900 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999901 <29.1|29.1> = 0.999894 <30.1|30.1> = 0.999914 <31.1|31.1> = 0.999917 <32.1|32.1> = 0.999918 <33.1|33.1> = 0.999909 <34.1|34.1> = 0.999926 <35.1|35.1> = 0.999890 <36.1|36.1> = 0.999875 <37.1|37.1> = 0.999879 <38.1|38.1> = 0.999833 <39.1|39.1> = 0.999840 <40.1|40.1> = 0.999848 <41.1|41.1> = 0.999838 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 -534.11979268 1617.055595 0.76953 -1.32404 -0.57163 0 start 2 0.000D+00 0.278D-02 -534.17238852 1617.727249 0.75345 -1.29846 -0.52759 1 diag,B 3 0.886D-02 0.431D-03 -534.17560938 1617.301485 0.75563 -1.30534 -0.52898 2 diag,B 4 0.215D-02 0.932D-04 -534.17595094 1617.271383 0.76326 -1.32939 -0.53632 3 diag,B 5 0.547D-03 0.287D-04 -534.17598937 1617.192264 0.76662 -1.33987 -0.53891 4 diag,B 6 0.158D-03 0.986D-05 -534.17599367 1617.196972 0.76823 -1.34487 -0.54148 5 diag,B 7 0.639D-04 0.377D-05 -534.17599423 1617.196140 0.76881 -1.34648 -0.54127 6 diag,B 8 0.219D-04 0.175D-05 -534.17599439 1617.196499 0.76895 -1.34715 -0.54155 7 orth 9 0.104D-04 0.693D-06 -534.17599443 1617.196820 0.76898 -1.34734 -0.54150 8 diag,B 10 0.338D-05 0.354D-06 -534.17599444 1617.196902 0.76891 -1.34727 -0.54154 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.175994440480 Nuclear energy 620.20887907 One-electron energy -1962.98332431 Two-electron energy 808.59845080 Virial quotient -1.00098958 !RHF STATE 1.1 Dipole moment 0.76890997 -1.34726991 -0.54153982 Dipole moment /Debye 1.95424621 -3.42419426 -1.37636679 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.661385 -20.654279 -20.613501 -20.611607 -11.313592 -11.291442 -11.237433 -11.232415 -11.231310 -11.217506 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.555615 -1.479168 -1.225647 -1.185872 -1.075337 -1.025849 -0.962151 -0.950795 -0.828507 -0.788465 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.718274 -0.706279 -0.689754 -0.676666 -0.660524 -0.639465 -0.604024 -0.586178 -0.575325 -0.562216 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.559142 -0.555846 -0.545545 -0.536631 -0.513371 -0.494810 -0.483778 -0.468550 -0.459156 -0.437370 41.1 42.1 43.1 -0.556901 0.039912 0.050462 HOMO 41.1 -0.556901 = -15.1541eV LUMO 42.1 0.039912 = 1.0861eV LUMO-HOMO 0.596813 = 16.2401eV ********************************************************************************************************************************** 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 * 204.00 85.50 101.76 7.53 8.26 0.25 0.53 REAL TIME * 260.18 SEC DISK USED * 53.96 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: 523.37 sec, npass= 1 Memory used:1303.34 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.48D-16, Step= 1.93D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 20.04 sec Construction of ABS: Pseudo-inverse stability 3.59E-10 Smallest eigenvalue of S 1.31E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 8.78E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.31E-05 (threshold= 1.31E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 1.12E-09 Smallest eigenvalue of S 1.52E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.52E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.52E-06 (threshold= 1.52E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.31 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.19 sec TOTAL ALPHA BETA Singles Contributions MO -0.004597469 -0.002282628 -0.002314840 Singles Contributions CABS -0.023890452 -0.012011338 -0.011879114 Pure DF-RHF relaxation -0.023602202 CPU time for singles 9.20 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 473.18 sec CPU time for F12 matrices 508.74 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 1.53061570 -2.19286953 -536.39246617 -2.2165E+00 5.28E-01 24.64 1 1 1 0 0 2 1.53070105 -2.19238340 -536.39198005 4.8613E-04 1.60E-04 163.62 0 0 0 1 1 3 1.53106627 -2.19282312 -536.39241976 -4.3971E-04 1.38E-06 321.42 0 0 0 2 2 4 1.53107468 -2.19282605 -536.39242269 -2.9307E-06 8.00E-09 491.53 0 0 0 3 3 5 1.53107563 -2.19282607 -536.39242271 -1.6828E-08 8.44E-11 672.53 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53463248 -2.20422002 -536.40381666 -1.1394E-02 5.12E-04 824.50 1 1 1 1 1 7 1.53463035 -2.20422128 -536.40381792 -1.2635E-06 1.83E-08 995.57 1 1 1 2 2 8 1.53463075 -2.20422109 -536.40381773 1.8745E-07 4.75E-11 1183.18 1 1 1 3 3 CPU time for iterative RMP2-F12 1183.18 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377785871 -0.329887910 -0.025233030 -0.022664931 RMP2-F12/3*C(FIX) -0.366390844 -0.321745490 -0.023557482 -0.021087872 RMP2-F12/3*C(DX) -0.371124166 -0.326340864 -0.023643325 -0.021139977 RMP2-F12/3*C(FIX,DX) -0.408143484 -0.361986864 -0.024466623 -0.021689997 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.821837753 -1.363538393 -0.231752013 -0.226547347 RMP2-F12/3C(FIX) -2.199623624 -1.693426303 -0.256985043 -0.249212277 RMP2-F12/3*C(FIX) -2.188228597 -1.685283883 -0.255309495 -0.247635219 RMP2-F12/3*C(DX) -2.192961918 -1.689879257 -0.255395338 -0.247687324 RMP2-F12/3*C(FIX,DX) -2.229981237 -1.725525257 -0.256218636 -0.248237344 Reference energy -534.175994440470 CABS relaxation correction to RHF -0.023602202216 New reference energy -534.199596642686 RMP2-F12 singles (MO) energy -0.004597468666 RMP2-F12 pair energy -2.199623623610 RMP2-F12 correlation energy -2.204221092276 RMP2-F12/3C(FIX) energy -536.403817734962 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52531417 -1.82016057 -535.99615501 -1.82016057 -0.00597358 0.20D-04 0.22D-02 1 1 3002.71 2 1.53045582 -1.82656947 -536.00256391 -0.00640890 -0.00000716 0.66D-06 0.28D-05 2 2 3096.56 3 1.53056625 -1.82664391 -536.00263835 -0.00007445 -0.00000005 0.30D-07 0.11D-07 3 3 3209.91 4 1.53056721 -1.82664349 -536.00263794 0.00000042 0.00000000 0.91D-09 0.13D-09 4 4 3309.60 Norm of t1 vector: 0.03896630 S-energy: -0.00379721 T1 diagnostic: 0.00044737 Norm of t2 vector: 0.72735743 P-energy: -1.82284629 Alpha-Beta: -1.36530433 Alpha-Alpha: -0.23155880 Beta-Beta: -0.22598316 Spin contamination 0.00000000 Reference energy -534.199596642685 RHF-RMP2 correlation energy -1.826643494882 !RHF-RMP2 energy -536.026240137567 (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 1.52642863 -1.79708101 -535.97307545 -1.79708101 -0.05306669 0.11D-01 0.91D-02 0 0 8334.03 2 1.56906539 -1.84173418 -536.01772862 -0.04465316 -0.00552272 0.96D-03 0.15D-02 1 1 13158.61 3 1.59219194 -1.85223507 -536.02822951 -0.01050089 -0.00123023 0.90D-03 0.13D-03 2 2 17720.77 4 1.60832869 -1.85904876 -536.03504320 -0.00681369 -0.00035757 0.26D-03 0.39D-04 3 3 21341.68 5 1.62173241 -1.86069457 -536.03668902 -0.00164581 -0.00010566 0.96D-04 0.76D-05 4 4 24234.55 6 1.63049427 -1.86140703 -536.03740147 -0.00071245 -0.00002310 0.14D-04 0.37D-05 5 5 29004.21 7 1.63508454 -1.86187284 -536.03786728 -0.00046581 -0.00000312 0.19D-05 0.50D-06 6 6 31756.79 8 1.63557586 -1.86188606 -536.03788050 -0.00001322 -0.00000078 0.50D-06 0.13D-06 6 2 34797.90 9 1.63591418 -1.86192409 -536.03791853 -0.00003803 -0.00000027 0.24D-06 0.29D-07 6 1 37590.43 10 1.63597257 -1.86192920 -536.03792364 -0.00000511 -0.00000013 0.13D-06 0.82D-08 6 3 42057.05 11 1.63600759 -1.86192760 -536.03792204 0.00000160 -0.00000009 0.90D-07 0.49D-08 6 4 45422.05 12 1.63605594 -1.86192776 -536.03792220 -0.00000016 -0.00000005 0.55D-07 0.32D-08 6 5 49590.85 13 1.63610879 -1.86192702 -536.03792146 0.00000073 -0.00000003 0.25D-07 0.24D-08 6 6 52143.59 14 1.63612058 -1.86192760 -536.03792204 -0.00000057 -0.00000001 0.49D-08 0.83D-09 6 1 55822.48 Norm of t1 vector: 0.24205867 S-energy: -0.00443423 T1 diagnostic: 0.02145789 D1 diagnostic: 0.13965091 Norm of t2 vector: 0.75995275 P-energy: -1.85749336 Alpha-Beta: -1.44162105 Alpha-Alpha: -0.20873208 Beta-Beta: -0.20714024 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 15 1 1 -0.08867721 17 1 1 0.10822740 23 1 1 -0.06876614 30 1 1 0.05728724 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.175994440468 CABS relaxation correction to RHF -0.023602202216 New reference energy -534.199596642685 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004434232611 RCCSD-F12a pair energy -2.222744499870 RCCSD-F12a correlation energy -2.227178732481 Triples (T) contribution -0.076051143083 Total correlation energy -2.303229875564 RHF-RCCSD-F12a energy -536.426775375165 RHF-RCCSD[T]-F12a energy -536.507254353620 RHF-RCCSD-T-F12a energy -536.501796089961 !RHF-RCCSD(T)-F12a energy -536.502826518248 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (14 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 136405.00 136200.99 85.50 101.76 7.53 8.26 0.25 0.53 REAL TIME * 153292.47 SEC DISK USED * 228.61 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 -536.50282652 -534.17599444 -534.03282190 -527.30888320 ********************************************************************************************************************************** Variable memory released