Primary working directories : /scratch/8221320 Secondary working directories : /scratch/8221320 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/ts-via-17ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/ts-via-17ooh-15/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 node234.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 -1.4548280057 -1.48087 -0.5986212576 H -1.6163219282 -1.5501151909 -1.67436932 H -0.5128429764 -1.9665729833 -0.3633665655 H -2.2586921716 -2.0112688675 -0.0893946123 C -1.4594579568 -0.018804653 -0.1756326341 C -0.2810091343 0.7852858778 -0.7843894028 H -0.4937896571 1.8458653144 -0.6558215918 H -0.2265671138 0.5810670604 -1.8566750047 C 1.0506049268 0.4879487466 -0.1391672182 H 0.6176410815 -0.0068327309 1.0066618637 C 1.9612388721 1.6484014637 0.1605406577 H 1.4479050494 2.3562481806 0.8091126512 H 2.8699016413 1.31467653 0.6537965369 H 2.2339591071 2.1595287072 -0.7672661791 C -2.7814361606 0.6464851647 -0.5197698746 H -2.8185698331 1.658432618 -0.117813398 H -2.9002820575 0.6967567522 -1.6017470659 H -3.6120485852 0.0763812508 -0.1061454962 O -1.3602366937 0.1206262575 1.24722805 O -0.2248012259 -0.5261314553 1.7106869832 H 2.3864739263 -1.7886091478 0.3801011376 O 1.6337271826 -0.5748663035 -0.8246193825 O 2.7673547126 -1.0488145914 -0.1072518772 } 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= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 0.21 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/node234.cluster(x86_64) 64 bit mpp version DATE: 27-Nov-17 TIME: 15:26:47 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.749226499 -2.798438736 -1.131230233 2 H 1.00 -3.054405785 -2.929293183 -3.164099458 3 H 1.00 -0.969132774 -3.716284356 -0.686663294 4 H 1.00 -4.268309620 -3.800747336 -0.168931335 5 C 6.00 -2.757975839 -0.035535644 -0.331897578 6 C 6.00 -0.531030304 1.483975244 -1.482281152 7 H 1.00 -0.933127218 3.488179920 -1.239323200 8 H 1.00 -0.428149795 1.098057608 -3.508607274 9 C 6.00 1.985355584 0.922089497 -0.262987929 10 H 1.00 1.167172492 -0.012911990 1.902315229 11 C 6.00 3.706204347 3.115027321 0.303377876 12 H 1.00 2.736144008 4.452663759 1.529001320 13 H 1.00 5.423328126 2.484378593 1.235496400 14 H 1.00 4.221570901 4.080917830 -1.449922948 15 C 6.00 -5.256152596 1.221679909 -0.982222714 16 H 1.00 -5.326325067 3.133983455 -0.222635057 17 H 1.00 -5.480738793 1.316679442 -3.026863286 18 H 1.00 -6.825782599 0.144339646 -0.200585918 19 O 8.00 -2.570474825 0.227950591 2.356919438 20 O 8.00 -0.424812751 -0.994244360 3.232729895 21 H 1.00 4.509782140 -3.379981445 0.718287052 22 O 8.00 3.087296949 -1.086339876 -1.558304796 23 O 8.00 5.229542515 -1.981972340 -0.202676675 Bond lengths in Bohr (Angstrom) 1-2 2.059809352 1-3 2.051539426 1-4 2.058702316 1-5 2.876220218 5-6 2.931140071 ( 1.090004164) ( 1.085627908) ( 1.089418346) ( 1.522030187) ( 1.551092522) 5-15 2.871306469 5-19 2.708194707 6- 7 2.058530271 6- 8 2.065312174 6- 9 2.852120175 ( 1.519429943) ( 1.433114917) ( 1.089327304) ( 1.092916132) ( 1.509276994) 9-10 2.496435283 9-11 2.844480091 9-22 2.631712200 10-20 2.295088977 11-12 2.057289753 ( 1.321056655) ( 1.505234036) ( 1.392642117) ( 1.214508779) ( 1.088670850) 11-13 2.053065229 11-14 2.067029497 15-16 2.058835214 15-17 2.059130627 15-18 2.057998172 ( 1.086435328) ( 1.093824900) ( 1.089488672) ( 1.089644998) ( 1.089045729) 19-20 2.620051562 21-23 1.822267445 22-23 2.688698790 ( 1.386471573) ( 0.964302401) ( 1.422798121) Bond angles 1- 5- 6 112.74285739 1- 5-15 111.11903000 1- 5-19 111.66448582 2- 1- 3 108.30038457 2-1-4 108.72722163 2-1-5 109.56341254 3-1-4 108.73190744 3-1-5 111.85035140 4-1-5 109.60503862 5-6-7 108.05900563 5-6-8 109.02860393 5-6-9 113.60377341 5-15-16 110.65772189 5-15-17 109.87643854 5-15-18 110.38638631 5-19-20 110.07163811 6- 5-15 110.19077536 6- 5-19 106.65592302 6- 9-10 98.94138335 6- 9-11 117.83995814 6- 9-22 108.02068817 7- 6- 8 107.90579105 7- 6- 9 108.28173756 8- 6- 9 109.79602032 9-10-20 152.90708822 9-11-12 109.54951750 9-11-13 111.07382170 9-11-14 110.01084933 9-22-23 109.85686420 10- 9-11 108.31985694 10- 9-22 106.15927894 10-20-19 100.06871752 11- 9-22 115.66094477 12-11-13 108.88164617 12-11-14 108.60633012 13-11-14 108.66969100 15- 5-19 104.03461915 16-15-17 108.64929688 16-15-18 108.66963065 17-15-18 108.54788351 21-23-22 101.28377631 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 617.45051523 Eigenvalues of metric 1 0.201E+00 0.210E+00 0.223E+00 0.225E+00 0.285E+00 0.306E+00 0.343E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 12.059 MB (compressed) written to integral file ( 62.8%) Node minimum: 1.311 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2195919. AND WROTE 247772. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC SORT2 READ 1768019. AND WROTE 2033136. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.67 0.51 REAL TIME * 1.48 SEC DISK USED * 35.99 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 -527.11344269 1621.915145 -0.05849 0.48269 -1.42880 0 start 2 0.000D+00 0.697D-02 -527.20368153 1618.389935 -0.07725 0.12143 -0.60620 1 diag,B 3 0.114D-01 0.227D-02 -527.21777387 1616.787651 -0.09861 0.12353 -0.50276 2 diag,B 4 0.400D-02 0.918D-03 -527.22273254 1616.362452 -0.15719 0.11640 -0.42387 3 diag,B 5 0.221D-02 0.521D-03 -527.22553438 1616.297172 -0.23076 0.12169 -0.38873 4 diag,B 6 0.177D-02 0.358D-03 -527.22760311 1616.246466 -0.32001 0.10390 -0.34207 5 diag,B 7 0.199D-02 0.242D-03 -527.22852276 1616.207559 -0.38003 0.07916 -0.30133 6 fixocc 8 0.132D-02 0.161D-03 -527.22909462 1616.169332 -0.45744 0.04916 -0.25609 7 diag,B 9 0.162D-02 0.643D-04 -527.22913799 1616.176518 -0.47166 0.04263 -0.24341 8 diag,B 10 0.312D-03 0.306D-04 -527.22915012 1616.167974 -0.48126 0.04059 -0.23893 9 orth 11 0.188D-03 0.179D-04 -527.22915471 1616.167894 -0.48402 0.03997 -0.23704 9 diag,B 12 0.803D-04 0.134D-04 -527.22915849 1616.168311 -0.48514 0.03957 -0.23637 9 diag,B 13 0.798D-04 0.106D-04 -527.22916194 1616.168893 -0.48572 0.03904 -0.23584 9 diag,B 14 0.926D-04 0.830D-05 -527.22916538 1616.167916 -0.48691 0.03813 -0.23460 9 diag,B 15 0.136D-03 0.517D-05 -527.22916670 1616.167329 -0.48732 0.03798 -0.23423 9 diag,B 16 0.104D-03 0.267D-05 -527.22916691 1616.166955 -0.48795 0.03797 -0.23407 9 diag,B 17 0.453D-04 0.963D-06 -527.22916693 1616.167055 -0.48819 0.03795 -0.23398 9 diag,B 18 0.126D-04 0.332D-06 -527.22916693 1616.167021 -0.48825 0.03793 -0.23395 9 diag,B 19 0.225D-05 0.128D-06 -527.22916693 1616.167017 -0.48826 0.03792 -0.23395 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.229166930050 Nuclear energy 617.45051523 One-electron energy -1952.76319073 Two-electron energy 808.08350857 Virial quotient -1.00878482 !RHF STATE 1.1 Dipole moment -0.48825588 0.03792465 -0.23395185 Dipole moment /Debye -1.24094137 0.09638854 -0.59460735 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.332720 -20.329472 -20.317132 -20.315972 -11.122050 -11.087762 -11.057460 -11.053478 -11.049598 -11.044527 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.426221 -1.411352 -1.160778 -1.135641 -1.021158 -0.973951 -0.916099 -0.911823 -0.746525 -0.735301 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.639046 -0.624864 -0.614662 -0.590350 -0.582477 -0.556419 -0.545021 -0.526758 -0.513965 -0.505312 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.498607 -0.496243 -0.490050 -0.470930 -0.436951 -0.430356 -0.398585 -0.369163 -0.359660 -0.331667 41.1 42.1 43.1 -0.335961 0.456406 0.470738 HOMO 41.1 -0.335961 = -9.1420eV LUMO 42.1 0.456406 = 12.4195eV LUMO-HOMO 0.792367 = 21.5614eV ********************************************************************************************************************************** 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 * 0.90 0.23 0.51 REAL TIME * 1.99 SEC DISK USED * 102.39 MB SF USED * 0.02 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.749226499 -2.798438736 -1.131230233 2 H 1.00 -3.054405785 -2.929293183 -3.164099458 3 H 1.00 -0.969132774 -3.716284356 -0.686663294 4 H 1.00 -4.268309620 -3.800747336 -0.168931335 5 C 6.00 -2.757975839 -0.035535644 -0.331897578 6 C 6.00 -0.531030304 1.483975244 -1.482281152 7 H 1.00 -0.933127218 3.488179920 -1.239323200 8 H 1.00 -0.428149795 1.098057608 -3.508607274 9 C 6.00 1.985355584 0.922089497 -0.262987929 10 H 1.00 1.167172492 -0.012911990 1.902315229 11 C 6.00 3.706204347 3.115027321 0.303377876 12 H 1.00 2.736144008 4.452663759 1.529001320 13 H 1.00 5.423328126 2.484378593 1.235496400 14 H 1.00 4.221570901 4.080917830 -1.449922948 15 C 6.00 -5.256152596 1.221679909 -0.982222714 16 H 1.00 -5.326325067 3.133983455 -0.222635057 17 H 1.00 -5.480738793 1.316679442 -3.026863286 18 H 1.00 -6.825782599 0.144339646 -0.200585918 19 O 8.00 -2.570474825 0.227950591 2.356919438 20 O 8.00 -0.424812751 -0.994244360 3.232729895 21 H 1.00 4.509782140 -3.379981445 0.718287052 22 O 8.00 3.087296949 -1.086339876 -1.558304796 23 O 8.00 5.229542515 -1.981972340 -0.202676675 Bond lengths in Bohr (Angstrom) 1-2 2.059809352 1-3 2.051539426 1-4 2.058702316 1-5 2.876220218 5-6 2.931140071 ( 1.090004164) ( 1.085627908) ( 1.089418346) ( 1.522030187) ( 1.551092522) 5-15 2.871306469 5-19 2.708194707 6- 7 2.058530271 6- 8 2.065312174 6- 9 2.852120175 ( 1.519429943) ( 1.433114917) ( 1.089327304) ( 1.092916132) ( 1.509276994) 9-10 2.496435283 9-11 2.844480091 9-22 2.631712200 10-20 2.295088977 11-12 2.057289753 ( 1.321056655) ( 1.505234036) ( 1.392642117) ( 1.214508779) ( 1.088670850) 11-13 2.053065229 11-14 2.067029497 15-16 2.058835214 15-17 2.059130627 15-18 2.057998172 ( 1.086435328) ( 1.093824900) ( 1.089488672) ( 1.089644998) ( 1.089045729) 19-20 2.620051562 21-23 1.822267445 22-23 2.688698790 ( 1.386471573) ( 0.964302401) ( 1.422798121) Bond angles 1- 5- 6 112.74285739 1- 5-15 111.11903000 1- 5-19 111.66448582 2- 1- 3 108.30038457 2-1-4 108.72722163 2-1-5 109.56341254 3-1-4 108.73190744 3-1-5 111.85035140 4-1-5 109.60503862 5-6-7 108.05900563 5-6-8 109.02860393 5-6-9 113.60377341 5-15-16 110.65772189 5-15-17 109.87643854 5-15-18 110.38638631 5-19-20 110.07163811 6- 5-15 110.19077536 6- 5-19 106.65592302 6- 9-10 98.94138335 6- 9-11 117.83995814 6- 9-22 108.02068817 7- 6- 8 107.90579105 7- 6- 9 108.28173756 8- 6- 9 109.79602032 9-10-20 152.90708822 9-11-12 109.54951750 9-11-13 111.07382170 9-11-14 110.01084933 9-22-23 109.85686420 10- 9-11 108.31985694 10- 9-22 106.15927894 10-20-19 100.06871752 11- 9-22 115.66094477 12-11-13 108.88164617 12-11-14 108.60633012 13-11-14 108.66969100 15- 5-19 104.03461915 16-15-17 108.64929688 16-15-18 108.66963065 17-15-18 108.54788351 21-23-22 101.28377631 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 617.45051523 Eigenvalues of metric 1 0.157E-02 0.267E-02 0.317E-02 0.410E-02 0.495E-02 0.769E-02 0.104E-01 0.112E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 742.130 MB (compressed) written to integral file ( 43.1%) Node minimum: 90.702 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 215042449. AND WROTE 27053405. INTEGRALS IN 78 RECORDS. CPU TIME: 3.01 SEC, REAL TIME: 3.85 SEC SORT2 READ 189832275. AND WROTE 222932170. INTEGRALS IN 2982 RECORDS. CPU TIME: 0.38 SEC, REAL TIME: 0.62 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 * 6.92 6.02 0.23 0.51 REAL TIME * 9.32 SEC DISK USED * 3.09 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> = 0.999840 < 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> = 0.999657 <12.1|12.1> = 0.999680 <13.1|13.1> = 0.999631 <14.1|14.1> = 0.999642 <15.1|15.1> = 0.999762 <16.1|16.1> = 0.999795 <17.1|17.1> = 0.999868 <18.1|18.1> = 0.999826 <19.1|19.1> = 0.999323 <20.1|20.1> = 0.999110 <21.1|21.1> = 0.998607 <22.1|22.1> = 0.998283 <23.1|23.1> = 0.998408 <24.1|24.1> = 0.998461 <25.1|25.1> = 0.998708 <26.1|26.1> = 0.999073 <27.1|27.1> = 0.998601 <28.1|28.1> = 0.999000 <29.1|29.1> = 0.998985 <30.1|30.1> = 0.998501 <31.1|31.1> = 0.998251 <32.1|32.1> = 0.997839 <33.1|33.1> = 0.998666 <34.1|34.1> = 0.997847 <35.1|35.1> = 0.998251 <36.1|36.1> = 0.997940 <37.1|37.1> = 0.997363 <38.1|38.1> = 0.995844 <39.1|39.1> = 0.996388 <40.1|40.1> = 0.996247 <41.1|41.1> = 0.996401 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 -533.29778810 1623.195521 -0.48602 0.07089 -0.25286 0 start 2 0.000D+00 0.115D-01 -533.89173170 1611.294555 -0.44489 0.04399 -0.23553 1 diag,B 3 0.193D-01 0.254D-02 -533.94486662 1612.196852 -0.46342 0.13954 -0.42213 2 diag,B 4 0.595D-02 0.930D-03 -533.95467269 1611.711464 -0.44060 0.11393 -0.40902 3 diag,B 5 0.221D-02 0.343D-03 -533.95729790 1611.699552 -0.41254 0.14366 -0.47281 4 diag,B 6 0.969D-03 0.163D-03 -533.95817071 1611.781001 -0.38094 0.15205 -0.49349 5 diag,B 7 0.468D-03 0.890D-04 -533.95865280 1611.778582 -0.35330 0.16804 -0.52026 6 diag,B 8 0.224D-03 0.783D-04 -533.95919764 1611.798033 -0.31169 0.18643 -0.55030 7 orth 9 0.264D-03 0.649D-04 -533.95997551 1611.833406 -0.23600 0.22225 -0.60325 8 diag,B 10 0.473D-03 0.468D-04 -533.96057206 1611.857456 -0.13785 0.26526 -0.66581 9 diag,B 11 0.599D-03 0.276D-04 -533.96068490 1611.870853 -0.10295 0.28111 -0.68580 9 diag,B 12 0.221D-03 0.156D-04 -533.96073445 1611.879674 -0.06465 0.29725 -0.70809 9 diag,B 13 0.245D-03 0.935D-05 -533.96073636 1611.882921 -0.06555 0.29709 -0.70697 9 diag,B 14 0.297D-04 0.435D-05 -533.96073757 1611.883410 -0.06125 0.29895 -0.70935 9 diag,B 15 0.293D-04 0.179D-05 -533.96073782 1611.884442 -0.06030 0.29936 -0.70984 9 diag,B 16 0.869D-05 0.891D-06 -533.96073787 1611.884228 -0.06010 0.29946 -0.70989 9 diag,B 17 0.318D-05 0.453D-06 -533.96073788 1611.884292 -0.06010 0.29943 -0.70987 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -533.960737882651 Nuclear energy 617.45051523 One-electron energy -1957.35339890 Two-electron energy 805.94214578 Virial quotient -1.00037400 !RHF STATE 1.1 Dipole moment -0.06010440 0.29943146 -0.70986904 Dipole moment /Debye -0.15276015 0.76102902 -1.80418896 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.645769 -20.639967 -20.612850 -20.609676 -11.318365 -11.299906 -11.247652 -11.241230 -11.230708 -11.222679 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.512564 -1.482393 -1.257558 -1.191596 -1.079828 -1.028131 -0.961035 -0.948887 -0.818199 -0.789638 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.733190 -0.710885 -0.679763 -0.651884 -0.639264 -0.636831 -0.606152 -0.579086 -0.574571 -0.572387 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.553600 -0.543420 -0.536063 -0.531843 -0.511952 -0.501595 -0.486886 -0.470051 -0.463644 -0.423209 41.1 42.1 43.1 -0.379324 0.170472 0.175283 HOMO 41.1 -0.379324 = -10.3219eV LUMO 42.1 0.170472 = 4.6388eV LUMO-HOMO 0.549795 = 14.9607eV ********************************************************************************************************************************** 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 * 13.06 6.14 6.02 0.23 0.51 REAL TIME * 16.05 SEC DISK USED * 3.14 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -2.749226499 -2.798438736 -1.131230233 2 H 1.00 -3.054405785 -2.929293183 -3.164099458 3 H 1.00 -0.969132774 -3.716284356 -0.686663294 4 H 1.00 -4.268309620 -3.800747336 -0.168931335 5 C 6.00 -2.757975839 -0.035535644 -0.331897578 6 C 6.00 -0.531030304 1.483975244 -1.482281152 7 H 1.00 -0.933127218 3.488179920 -1.239323200 8 H 1.00 -0.428149795 1.098057608 -3.508607274 9 C 6.00 1.985355584 0.922089497 -0.262987929 10 H 1.00 1.167172492 -0.012911990 1.902315229 11 C 6.00 3.706204347 3.115027321 0.303377876 12 H 1.00 2.736144008 4.452663759 1.529001320 13 H 1.00 5.423328126 2.484378593 1.235496400 14 H 1.00 4.221570901 4.080917830 -1.449922948 15 C 6.00 -5.256152596 1.221679909 -0.982222714 16 H 1.00 -5.326325067 3.133983455 -0.222635057 17 H 1.00 -5.480738793 1.316679442 -3.026863286 18 H 1.00 -6.825782599 0.144339646 -0.200585918 19 O 8.00 -2.570474825 0.227950591 2.356919438 20 O 8.00 -0.424812751 -0.994244360 3.232729895 21 H 1.00 4.509782140 -3.379981445 0.718287052 22 O 8.00 3.087296949 -1.086339876 -1.558304796 23 O 8.00 5.229542515 -1.981972340 -0.202676675 Bond lengths in Bohr (Angstrom) 1-2 2.059809352 1-3 2.051539426 1-4 2.058702316 1-5 2.876220218 5-6 2.931140071 ( 1.090004164) ( 1.085627908) ( 1.089418346) ( 1.522030187) ( 1.551092522) 5-15 2.871306469 5-19 2.708194707 6- 7 2.058530271 6- 8 2.065312174 6- 9 2.852120175 ( 1.519429943) ( 1.433114917) ( 1.089327304) ( 1.092916132) ( 1.509276994) 9-10 2.496435283 9-11 2.844480091 9-22 2.631712200 10-20 2.295088977 11-12 2.057289753 ( 1.321056655) ( 1.505234036) ( 1.392642117) ( 1.214508779) ( 1.088670850) 11-13 2.053065229 11-14 2.067029497 15-16 2.058835214 15-17 2.059130627 15-18 2.057998172 ( 1.086435328) ( 1.093824900) ( 1.089488672) ( 1.089644998) ( 1.089045729) 19-20 2.620051562 21-23 1.822267445 22-23 2.688698790 ( 1.386471573) ( 0.964302401) ( 1.422798121) Bond angles 1- 5- 6 112.74285739 1- 5-15 111.11903000 1- 5-19 111.66448582 2- 1- 3 108.30038457 2-1-4 108.72722163 2-1-5 109.56341254 3-1-4 108.73190744 3-1-5 111.85035140 4-1-5 109.60503862 5-6-7 108.05900563 5-6-8 109.02860393 5-6-9 113.60377341 5-15-16 110.65772189 5-15-17 109.87643854 5-15-18 110.38638631 5-19-20 110.07163811 6- 5-15 110.19077536 6- 5-19 106.65592302 6- 9-10 98.94138335 6- 9-11 117.83995814 6- 9-22 108.02068817 7- 6- 8 107.90579105 7- 6- 9 108.28173756 8- 6- 9 109.79602032 9-10-20 152.90708822 9-11-12 109.54951750 9-11-13 111.07382170 9-11-14 110.01084933 9-22-23 109.85686420 10- 9-11 108.31985694 10- 9-22 106.15927894 10-20-19 100.06871752 11- 9-22 115.66094477 12-11-13 108.88164617 12-11-14 108.60633012 13-11-14 108.66969100 15- 5-19 104.03461915 16-15-17 108.64929688 16-15-18 108.66963065 17-15-18 108.54788351 21-23-22 101.28377631 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 617.45051523 Eigenvalues of metric 1 0.280E-04 0.329E-04 0.961E-04 0.103E-03 0.154E-03 0.190E-03 0.202E-03 0.251E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14044.889 MB (compressed) written to integral file ( 43.0%) Node minimum: 1945.371 MB, node maximum: 2061.238 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 4085869259. AND WROTE 466538085. INTEGRALS IN 1342 RECORDS. CPU TIME: 52.93 SEC, REAL TIME: 68.49 SEC SORT2 READ 3257324331. AND WROTE 3797866281. INTEGRALS IN 51947 RECORDS. CPU TIME: 6.76 SEC, REAL TIME: 10.17 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 * 91.00 77.94 6.14 6.02 0.23 0.51 REAL TIME * 114.25 SEC DISK USED * 53.01 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> = 0.999959 <12.1|12.1> = 0.999961 <13.1|13.1> = 0.999949 <14.1|14.1> = 0.999955 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999946 <17.1|17.1> = 0.999952 <18.1|18.1> = 0.999955 <19.1|19.1> = 0.999925 <20.1|20.1> = 0.999928 <21.1|21.1> = 0.999904 <22.1|22.1> = 0.999912 <23.1|23.1> = 0.999903 <24.1|24.1> = 0.999908 <25.1|25.1> = 0.999884 <26.1|26.1> = 0.999911 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999912 <29.1|29.1> = 0.999909 <30.1|30.1> = 0.999909 <31.1|31.1> = 0.999897 <32.1|32.1> = 0.999905 <33.1|33.1> = 0.999917 <34.1|34.1> = 0.999922 <35.1|35.1> = 0.999883 <36.1|36.1> = 0.999833 <37.1|37.1> = 0.999881 <38.1|38.1> = 0.999854 <39.1|39.1> = 0.999866 <40.1|40.1> = 0.999836 <41.1|41.1> = 0.999847 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 -534.04796628 1611.891821 -0.06145 0.30098 -0.71154 0 start 2 0.000D+00 0.278D-02 -534.10191287 1612.515128 -0.06461 0.30323 -0.71721 1 diag,B 3 0.920D-02 0.436D-03 -534.10539660 1612.058348 -0.07009 0.31065 -0.72771 2 diag,B 4 0.224D-02 0.985D-04 -534.10579661 1612.017543 -0.07741 0.32272 -0.74480 3 diag,B 5 0.586D-03 0.309D-04 -534.10584597 1611.934817 -0.07995 0.32874 -0.75411 4 diag,B 6 0.166D-03 0.120D-04 -534.10585494 1611.939424 -0.07931 0.33180 -0.75794 5 diag,B 7 0.655D-04 0.601D-05 -534.10585898 1611.940484 -0.07809 0.33381 -0.76098 6 diag,B 8 0.269D-04 0.475D-05 -534.10586251 1611.941195 -0.07574 0.33528 -0.76307 7 orth 9 0.158D-04 0.375D-05 -534.10586740 1611.943384 -0.07111 0.33770 -0.76658 8 diag,B 10 0.202D-04 0.289D-05 -534.10587176 1611.944745 -0.06419 0.34069 -0.77122 9 diag,B 11 0.257D-04 0.161D-05 -534.10587305 1611.945456 -0.05958 0.34258 -0.77405 9 diag,B 12 0.158D-04 0.873D-06 -534.10587327 1611.946069 -0.05739 0.34331 -0.77530 9 diag,B 13 0.813D-05 0.387D-06 -534.10587330 1611.946299 -0.05675 0.34349 -0.77559 9 diag,B 14 0.257D-05 0.205D-06 -534.10587331 1611.946326 -0.05669 0.34350 -0.77562 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.105873305338 Nuclear energy 617.45051523 One-electron energy -1957.52955161 Two-electron energy 805.97316307 Virial quotient -1.00110142 !RHF STATE 1.1 Dipole moment -0.05669470 0.34349680 -0.77561501 Dipole moment /Debye -0.14409413 0.87302460 -1.97128761 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649370 -20.642236 -20.612066 -20.611479 -11.322078 -11.301212 -11.245282 -11.236408 -11.224321 -11.216540 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.514191 -1.480671 -1.259597 -1.190820 -1.080272 -1.028607 -0.961647 -0.948618 -0.820598 -0.791176 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.737745 -0.713587 -0.682228 -0.654630 -0.642993 -0.638938 -0.608761 -0.581762 -0.577788 -0.575603 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.555771 -0.546280 -0.537928 -0.533849 -0.515080 -0.505891 -0.489321 -0.473242 -0.466437 -0.425284 41.1 42.1 43.1 -0.382622 0.042917 0.049424 HOMO 41.1 -0.382622 = -10.4117eV LUMO 42.1 0.042917 = 1.1678eV LUMO-HOMO 0.425539 = 11.5795eV ********************************************************************************************************************************** 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 * 183.41 92.41 77.94 6.14 6.02 0.23 0.51 REAL TIME * 211.19 SEC DISK USED * 53.22 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: 400.39 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 14.28 sec Construction of ABS: Pseudo-inverse stability 3.42E-10 Smallest eigenvalue of S 2.21E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.49E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.21E-05 (threshold= 2.21E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 1.48E-09 Smallest eigenvalue of S 1.19E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.19E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.19E-06 (threshold= 1.19E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.85 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.58 sec TOTAL ALPHA BETA Singles Contributions MO -0.006551274 -0.003243242 -0.003308032 Singles Contributions CABS -0.023442567 -0.011945038 -0.011497529 Pure DF-RHF relaxation -0.023318478 CPU time for singles 6.52 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 351.99 sec CPU time for F12 matrices 219.83 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 1.55675261 -2.24003276 -536.36922454 -2.2634E+00 5.52E-01 9.11 1 1 1 0 0 2 1.55586081 -2.23834250 -536.36753429 1.6903E-03 1.38E-04 56.56 0 0 0 1 1 3 1.55618249 -2.23867535 -536.36786713 -3.3285E-04 5.79E-07 111.55 0 0 0 2 2 4 1.55618763 -2.23867644 -536.36786822 -1.0847E-06 1.95E-09 172.30 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.55980056 -2.25024656 -536.37943834 -1.1571E-02 5.20E-04 227.38 1 1 1 1 1 6 1.55979760 -2.25024654 -536.37943832 2.1343E-08 1.50E-08 291.04 1 1 1 2 2 7 1.55979784 -2.25024655 -536.37943833 -6.7673E-09 1.53E-11 361.90 1 1 1 3 3 CPU time for iterative RMP2-F12 361.90 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379966265 -0.331593488 -0.025264115 -0.023108662 RMP2-F12/3*C(FIX) -0.368396155 -0.323330519 -0.023554125 -0.021511511 RMP2-F12/3*C(DX) -0.373098279 -0.327918408 -0.023617640 -0.021562231 RMP2-F12/3*C(FIX,DX) -0.410020590 -0.363549662 -0.024311976 -0.022158952 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.863729006 -1.389538446 -0.238324521 -0.235866038 RMP2-F12/3C(FIX) -2.243695271 -1.721131934 -0.263588636 -0.258974701 RMP2-F12/3*C(FIX) -2.232125161 -1.712868965 -0.261878647 -0.257377550 RMP2-F12/3*C(DX) -2.236827284 -1.717456854 -0.261942161 -0.257428269 RMP2-F12/3*C(FIX,DX) -2.273749596 -1.753088108 -0.262636497 -0.258024991 Reference energy -534.105873305333 CABS relaxation correction to RHF -0.023318478056 New reference energy -534.129191783390 RMP2-F12 singles (MO) energy -0.006551274486 RMP2-F12 pair energy -2.243695270808 RMP2-F12 correlation energy -2.250246545294 RMP2-F12/3C(FIX) energy -536.379438328684 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.55012709 -1.86393929 -535.96981260 -1.86393929 -0.00602884 0.34D-04 0.23D-02 1 1 1446.85 2 1.55550422 -1.87040157 -535.97627487 -0.00646228 -0.00000702 0.25D-06 0.32D-05 2 2 1512.68 3 1.55562960 -1.87048136 -535.97635466 -0.00007979 -0.00000002 0.39D-08 0.11D-07 3 3 1593.54 4 1.55563042 -1.87048079 -535.97635409 0.00000057 0.00000000 0.75D-10 0.34D-10 4 4 1655.44 Norm of t1 vector: 0.05789349 S-energy: -0.00559414 T1 diagnostic: 0.00020084 Norm of t2 vector: 0.74315460 P-energy: -1.86488665 Alpha-Beta: -1.39157389 Alpha-Alpha: -0.23814863 Beta-Beta: -0.23516413 Spin contamination 0.00000000 Reference energy -534.129191783388 RHF-RMP2 correlation energy -1.870480786236 !RHF-RMP2 energy -535.999672569624 (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 1.53806378 -1.82529685 -535.93117016 -1.82529685 -0.05371180 0.10D-01 0.95D-02 0 0 3566.78 2 1.57910646 -1.87068880 -535.97656210 -0.04539195 -0.00483824 0.47D-03 0.15D-02 1 1 5739.18 3 1.59613822 -1.87933961 -535.98521292 -0.00865082 -0.00078804 0.45D-03 0.13D-03 2 2 7804.90 4 1.60661295 -1.88532996 -535.99120327 -0.00599035 -0.00011660 0.66D-04 0.25D-04 3 3 10048.47 5 1.61056780 -1.88582142 -535.99169473 -0.00049146 -0.00003692 0.41D-04 0.30D-05 4 4 12053.27 6 1.61268627 -1.88597676 -535.99185006 -0.00015534 -0.00001362 0.13D-04 0.19D-05 5 5 14031.57 7 1.61478688 -1.88618952 -535.99206282 -0.00021276 -0.00000387 0.42D-05 0.43D-06 6 6 16029.62 8 1.61552368 -1.88618768 -535.99206098 0.00000184 -0.00000159 0.15D-05 0.22D-06 6 2 18276.23 9 1.61611272 -1.88625555 -535.99212886 -0.00006788 -0.00000061 0.62D-06 0.67D-07 6 1 20267.31 10 1.61635337 -1.88626141 -535.99213472 -0.00000586 -0.00000020 0.17D-06 0.29D-07 6 3 22515.17 11 1.61650297 -1.88626355 -535.99213686 -0.00000214 -0.00000005 0.46D-07 0.83D-08 6 4 24701.98 12 1.61651658 -1.88625788 -535.99213119 0.00000567 -0.00000001 0.10D-07 0.28D-08 6 5 26742.04 13 1.61653557 -1.88625384 -535.99212715 0.00000404 0.00000000 0.33D-08 0.84D-09 6 6 28655.41 14 1.61651888 -1.88625158 -535.99212488 0.00000226 0.00000000 0.78D-09 0.19D-09 6 1 30721.53 15 1.61651975 -1.88625136 -535.99212467 0.00000021 0.00000000 0.22D-09 0.58D-10 6 2 32719.16 Norm of t1 vector: 0.18220487 S-energy: -0.00568864 T1 diagnostic: 0.01557789 D1 diagnostic: 0.08133426 Norm of t2 vector: 0.76375463 P-energy: -1.88056272 Alpha-Beta: -1.45698469 Alpha-Alpha: -0.21299661 Beta-Beta: -0.21058142 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 30 1 1 -0.07866473 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.105873305332 CABS relaxation correction to RHF -0.023318478056 New reference energy -534.129191783388 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005688644370 RCCSD-F12a pair energy -2.247777205099 RCCSD-F12a correlation energy -2.253465849469 Triples (T) contribution -0.080734418523 Total correlation energy -2.334200267992 RHF-RCCSD-F12a energy -536.382657632858 RHF-RCCSD[T]-F12a energy -536.466922594391 RHF-RCCSD-T-F12a energy -536.462017988545 !RHF-RCCSD(T)-F12a energy -536.463392051381 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 (15 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 83297.93 83114.52 92.41 77.94 6.14 6.02 0.23 0.51 REAL TIME * 91622.98 SEC DISK USED * 227.86 GB SF USED * 170.53 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.46339205 -534.10587331 -533.96073788 -527.22916693 ********************************************************************************************************************************** Variable memory released