Primary working directories : /scratch/8320690 Secondary working directories : /scratch/8320690 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-15/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.1461592663 -1.8428315691 -0.476219284 H 0.6591054995 -2.5441568737 0.2000598059 H 0.7612968214 -1.988880139 -1.4843467013 H 2.2126805526 -2.0627598452 -0.472753637 C 0.9155937204 -0.4204286017 0.0072566213 C -0.5542372221 0.0224331805 -0.1976543498 H -0.7510389741 0.0321472211 -1.2711777608 C -0.9108373858 1.373216062 0.40447806 H -0.1187325646 2.0826180453 0.1664918089 H -0.9294583975 1.2750703907 1.4917145269 C -2.2535961575 1.8866110326 -0.0964329811 H -3.0476684627 1.1712812752 0.1139124828 H -2.5100351182 2.8298343825 0.3843625835 H -2.2279959379 2.0567914564 -1.1737807303 C 1.419358806 -0.2268702819 1.4216110167 H 1.4133565243 0.8191649403 1.7116979851 H 0.7725341126 -0.7835083051 2.099175137 H 2.4353167082 -0.6081319434 1.5177274761 O 1.7194096707 0.369459164 -0.9525418062 O 2.0791054052 1.5448801891 -0.5369586431 O -1.4412619349 -0.9250913052 0.3987308748 O -1.9298869284 -1.8182070829 -0.596922466 H -1.4977140037 -2.6436723926 -0.3560480193 } 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= 0.48 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 04-Dec-17 TIME: 14:56:00 ********************************************************************************************************************************** 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 2.165927116 -3.482446972 -0.899924025 2 H 1.00 1.245528886 -4.807759727 0.378058243 3 H 1.00 1.438642497 -3.758438771 -2.805008750 4 H 1.00 4.181360261 -3.898051182 -0.893374902 5 C 6.00 1.730221379 -0.794494915 0.013713027 6 C 6.00 -1.047356562 0.042392567 -0.373512590 7 H 1.00 -1.419257975 0.060749444 -2.402177832 8 C 6.00 -1.721233209 2.595002276 0.764352760 9 H 1.00 -0.224372030 3.935577742 0.314623922 10 H 1.00 -1.756421822 2.409533837 2.818931922 11 C 6.00 -4.258679548 3.565178168 -0.182231924 12 H 1.00 -5.759258734 2.213400833 0.215263395 13 H 1.00 -4.743278954 5.347611980 0.726340018 14 H 1.00 -4.210302145 3.886772562 -2.218124119 15 C 6.00 2.682199426 -0.428722700 2.686455487 16 H 1.00 2.670856757 1.547997394 3.234640412 17 H 1.00 1.459877900 -1.480616118 3.966866111 18 H 1.00 4.602081622 -1.149202825 2.868089272 19 O 8.00 3.249213385 0.698176637 -1.800043142 20 O 8.00 3.928939814 2.919400463 -1.014704779 21 O 8.00 -2.723590341 -1.748169213 0.753492154 22 O 8.00 -3.646957759 -3.435913437 -1.128019982 23 H 1.00 -2.830269290 -4.995816803 -0.672833246 Bond lengths in Bohr (Angstrom) 1-2 2.058355042 1-3 2.057780891 1-4 2.057848515 1-5 2.872221860 5-6 2.926647152 ( 1.089234576) ( 1.088930749) ( 1.088966534) ( 1.519914347) ( 1.548714972) 5-15 2.860699874 5-19 2.797340973 6- 7 2.062554315 6- 8 2.874832798 6-21 2.699261170 ( 1.513817175) ( 1.480289089) ( 1.091456736) ( 1.521295996) ( 1.428387492) 8- 9 2.059124085 8-10 2.063233461 8-11 2.876786010 11-12 2.058407730 11-13 2.058496989 ( 1.089641536) ( 1.091816125) ( 1.522329592) ( 1.089262458) ( 1.089309691) 11-14 2.061703265 15-16 2.051355088 15-17 2.059126281 15-18 2.058647636 19-20 2.452064365 ( 1.091006380) ( 1.085530360) ( 1.089642698) ( 1.089389410) ( 1.297576577) 21-22 2.690943305 22-23 1.818646071 ( 1.423985868) ( 0.962386052) Bond angles 1- 5- 6 111.68424751 1- 5-15 111.49199120 1- 5-19 102.16625409 2- 1- 3 109.29364183 2-1-4 107.81373755 2-1-5 109.70841636 3-1-4 108.78427938 3-1-5 111.49329644 4- 1- 5 109.66748802 5- 6- 7 107.68648310 5- 6- 8 115.08742831 5- 6-21 110.14733823 5-15-16 111.77987870 5-15-17 108.54856963 5-15-18 110.36692575 5-19-20 115.22874537 6- 5-15 113.75850673 6- 5-19 106.08004062 6- 8- 9 108.73702135 6- 8-10 108.56155089 6- 8-11 112.08385586 6-21-22 109.70675017 7- 6- 8 109.82391216 7- 6-21 107.73376577 8- 6-21 106.15157398 8-11-12 110.97723451 8-11-13 110.75847127 8-11-14 110.90569919 9- 8-10 106.76298433 9- 8-11 110.47310503 10- 8-11 110.05575775 12-11-13 108.16708076 12-11-14 108.07328555 13-11-14 107.83691988 15- 5-19 110.90716549 16-15-17 108.83271062 16-15-18 108.59176241 17-15-18 108.65998976 21-22-23 102.05603964 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 613.57462604 Eigenvalues of metric 1 0.199E+00 0.208E+00 0.222E+00 0.235E+00 0.266E+00 0.310E+00 0.342E+00 0.350E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.534 MB (compressed) written to integral file ( 66.2%) Node minimum: 1.049 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2195644. AND WROTE 249919. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.15 SEC SORT2 READ 1773729. AND WROTE 2033136. INTEGRALS IN 28 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 * 0.56 0.43 REAL TIME * 1.92 SEC DISK USED * 36.03 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 -527.17831504 1611.683113 -0.03628 -1.70291 0.33019 0 start 2 0.000D+00 0.723D-02 -527.27294227 1609.755718 0.02961 -0.88199 0.48461 1 diag,B 3 0.113D-01 0.249D-02 -527.28889445 1608.594002 0.08014 -0.71166 0.38576 2 diag,B 4 0.384D-02 0.115D-02 -527.29674807 1608.183196 0.13311 -0.56504 0.37375 3 diag,B 5 0.277D-02 0.724D-03 -527.30077133 1608.173900 0.17116 -0.52126 0.36534 4 diag,B 6 0.193D-02 0.487D-03 -527.30351096 1608.130098 0.20097 -0.49544 0.35871 5 diag,B 7 0.273D-02 0.115D-03 -527.30357740 1608.156300 0.19757 -0.48865 0.36474 6 fixocc 8 0.298D-03 0.532D-04 -527.30359094 1608.145995 0.19864 -0.48845 0.36251 7 diag,B 9 0.255D-03 0.169D-04 -527.30359234 1608.150275 0.19791 -0.48807 0.36307 8 diag,B 10 0.619D-04 0.842D-05 -527.30359310 1608.149767 0.19785 -0.48809 0.36299 9 orth 11 0.268D-04 0.716D-05 -527.30359405 1608.149971 0.19779 -0.48807 0.36305 9 diag,B 12 0.326D-04 0.657D-05 -527.30359658 1608.149940 0.19798 -0.48801 0.36296 9 diag,B 13 0.100D-03 0.528D-05 -527.30359962 1608.150800 0.19813 -0.48787 0.36300 9 diag,B 14 0.194D-03 0.287D-05 -527.30360035 1608.151034 0.19805 -0.48777 0.36301 9 diag,B 15 0.119D-03 0.126D-05 -527.30360040 1608.150969 0.19800 -0.48771 0.36296 9 diag,B 16 0.281D-04 0.571D-06 -527.30360040 1608.150976 0.19799 -0.48768 0.36293 9 diag,B 17 0.764D-05 0.206D-06 -527.30360040 1608.150963 0.19798 -0.48769 0.36293 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.303600401216 Nuclear energy 613.57462604 One-electron energy -1944.95370809 Two-electron energy 804.07548165 Virial quotient -1.00903099 !RHF STATE 1.1 Dipole moment 0.19798378 -0.48768931 0.36293251 Dipole moment /Debye 0.50319162 -1.23950139 0.92242200 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.341245 -20.332917 -20.314705 -20.311097 -11.119413 -11.106978 -11.058019 -11.054686 -11.054457 -11.038362 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.456575 -1.407418 -1.163839 -1.100159 -1.008429 -0.981458 -0.920271 -0.882565 -0.790462 -0.718584 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.656882 -0.625072 -0.606601 -0.590778 -0.585193 -0.561643 -0.540178 -0.529110 -0.512677 -0.510794 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.506421 -0.491755 -0.477297 -0.461353 -0.455910 -0.437861 -0.414998 -0.374710 -0.350241 -0.324569 41.1 42.1 43.1 -0.451376 0.437449 0.477923 HOMO 41.1 -0.451376 = -12.2826eV LUMO 42.1 0.437449 = 11.9036eV LUMO-HOMO 0.888826 = 24.1862eV ********************************************************************************************************************************** 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 * 0.72 0.17 0.43 REAL TIME * 2.53 SEC DISK USED * 102.43 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 2.165927116 -3.482446972 -0.899924025 2 H 1.00 1.245528886 -4.807759727 0.378058243 3 H 1.00 1.438642497 -3.758438771 -2.805008750 4 H 1.00 4.181360261 -3.898051182 -0.893374902 5 C 6.00 1.730221379 -0.794494915 0.013713027 6 C 6.00 -1.047356562 0.042392567 -0.373512590 7 H 1.00 -1.419257975 0.060749444 -2.402177832 8 C 6.00 -1.721233209 2.595002276 0.764352760 9 H 1.00 -0.224372030 3.935577742 0.314623922 10 H 1.00 -1.756421822 2.409533837 2.818931922 11 C 6.00 -4.258679548 3.565178168 -0.182231924 12 H 1.00 -5.759258734 2.213400833 0.215263395 13 H 1.00 -4.743278954 5.347611980 0.726340018 14 H 1.00 -4.210302145 3.886772562 -2.218124119 15 C 6.00 2.682199426 -0.428722700 2.686455487 16 H 1.00 2.670856757 1.547997394 3.234640412 17 H 1.00 1.459877900 -1.480616118 3.966866111 18 H 1.00 4.602081622 -1.149202825 2.868089272 19 O 8.00 3.249213385 0.698176637 -1.800043142 20 O 8.00 3.928939814 2.919400463 -1.014704779 21 O 8.00 -2.723590341 -1.748169213 0.753492154 22 O 8.00 -3.646957759 -3.435913437 -1.128019982 23 H 1.00 -2.830269290 -4.995816803 -0.672833246 Bond lengths in Bohr (Angstrom) 1-2 2.058355042 1-3 2.057780891 1-4 2.057848515 1-5 2.872221860 5-6 2.926647152 ( 1.089234576) ( 1.088930749) ( 1.088966534) ( 1.519914347) ( 1.548714972) 5-15 2.860699874 5-19 2.797340973 6- 7 2.062554315 6- 8 2.874832798 6-21 2.699261170 ( 1.513817175) ( 1.480289089) ( 1.091456736) ( 1.521295996) ( 1.428387492) 8- 9 2.059124085 8-10 2.063233461 8-11 2.876786010 11-12 2.058407730 11-13 2.058496989 ( 1.089641536) ( 1.091816125) ( 1.522329592) ( 1.089262458) ( 1.089309691) 11-14 2.061703265 15-16 2.051355088 15-17 2.059126281 15-18 2.058647636 19-20 2.452064365 ( 1.091006380) ( 1.085530360) ( 1.089642698) ( 1.089389410) ( 1.297576577) 21-22 2.690943305 22-23 1.818646071 ( 1.423985868) ( 0.962386052) Bond angles 1- 5- 6 111.68424751 1- 5-15 111.49199120 1- 5-19 102.16625409 2- 1- 3 109.29364183 2-1-4 107.81373755 2-1-5 109.70841636 3-1-4 108.78427938 3-1-5 111.49329644 4- 1- 5 109.66748802 5- 6- 7 107.68648310 5- 6- 8 115.08742831 5- 6-21 110.14733823 5-15-16 111.77987870 5-15-17 108.54856963 5-15-18 110.36692575 5-19-20 115.22874537 6- 5-15 113.75850673 6- 5-19 106.08004062 6- 8- 9 108.73702135 6- 8-10 108.56155089 6- 8-11 112.08385586 6-21-22 109.70675017 7- 6- 8 109.82391216 7- 6-21 107.73376577 8- 6-21 106.15157398 8-11-12 110.97723451 8-11-13 110.75847127 8-11-14 110.90569919 9- 8-10 106.76298433 9- 8-11 110.47310503 10- 8-11 110.05575775 12-11-13 108.16708076 12-11-14 108.07328555 13-11-14 107.83691988 15- 5-19 110.90716549 16-15-17 108.83271062 16-15-18 108.59176241 17-15-18 108.65998976 21-22-23 102.05603964 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 613.57462604 Eigenvalues of metric 1 0.157E-02 0.270E-02 0.336E-02 0.406E-02 0.467E-02 0.771E-02 0.874E-02 0.120E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 746.586 MB (compressed) written to integral file ( 43.3%) Node minimum: 103.023 MB, node maximum: 110.625 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 215428517. AND WROTE 27314737. INTEGRALS IN 79 RECORDS. CPU TIME: 3.69 SEC, REAL TIME: 4.88 SEC SORT2 READ 190599402. AND WROTE 222932170. INTEGRALS IN 2814 RECORDS. CPU TIME: 0.42 SEC, REAL TIME: 0.76 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 7.76 7.02 0.17 0.43 REAL TIME * 11.38 SEC DISK USED * 3.08 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> = 0.999839 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999522 <12.1|12.1> = 0.999671 <13.1|13.1> = 0.999640 <14.1|14.1> = 0.999580 <15.1|15.1> = 0.999813 <16.1|16.1> = 0.999669 <17.1|17.1> = 0.999867 <18.1|18.1> = 0.999719 <19.1|19.1> = 0.999701 <20.1|20.1> = 0.999147 <21.1|21.1> = 0.998322 <22.1|22.1> = 0.998667 <23.1|23.1> = 0.998538 <24.1|24.1> = 0.998861 <25.1|25.1> = 0.998467 <26.1|26.1> = 0.997887 <27.1|27.1> = 0.998827 <28.1|28.1> = 0.999072 <29.1|29.1> = 0.998615 <30.1|30.1> = 0.997864 <31.1|31.1> = 0.998373 <32.1|32.1> = 0.998147 <33.1|33.1> = 0.997961 <34.1|34.1> = 0.998303 <35.1|35.1> = 0.998897 <36.1|36.1> = 0.998073 <37.1|37.1> = 0.998035 <38.1|38.1> = 0.995990 <39.1|39.1> = 0.996204 <40.1|40.1> = 0.996228 <41.1|41.1> = 0.995054 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 -533.37650527 1615.269672 0.18880 -0.46307 0.37710 0 start 2 0.000D+00 0.115D-01 -533.96465542 1603.632772 0.13497 -0.40608 0.33374 1 diag,B 3 0.190D-01 0.252D-02 -534.01531894 1604.341203 0.20457 -0.55677 0.39278 2 diag,B 4 0.572D-02 0.877D-03 -534.02447646 1603.836480 0.19721 -0.61313 0.40849 3 diag,B 5 0.208D-02 0.339D-03 -534.02658670 1603.838098 0.19757 -0.65088 0.42781 4 diag,B 6 0.887D-03 0.128D-03 -534.02696324 1603.875914 0.19102 -0.67335 0.43449 5 diag,B 7 0.428D-03 0.389D-04 -534.02700072 1603.874475 0.18783 -0.67683 0.43787 6 diag,B 8 0.100D-03 0.183D-04 -534.02701518 1603.875918 0.18556 -0.68007 0.43806 7 orth 9 0.522D-04 0.115D-04 -534.02702077 1603.879463 0.18427 -0.68125 0.43877 8 diag,B 10 0.264D-04 0.649D-05 -534.02702393 1603.875791 0.18334 -0.68241 0.43884 9 diag,B 11 0.233D-04 0.302D-05 -534.02702459 1603.874880 0.18305 -0.68291 0.43888 9 diag,B 12 0.116D-04 0.138D-05 -534.02702474 1603.874600 0.18303 -0.68304 0.43882 9 diag,B 13 0.404D-05 0.109D-05 -534.02702496 1603.874400 0.18299 -0.68309 0.43883 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.027024963549 Nuclear energy 613.57462604 One-electron energy -1949.53885079 Two-electron energy 801.93719979 Virial quotient -1.00028303 !RHF STATE 1.1 Dipole moment 0.18299355 -0.68308967 0.43882798 Dipole moment /Debye 0.46509275 -1.73612706 1.11531643 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.652050 -20.646351 -20.628107 -20.624745 -11.309322 -11.292649 -11.240381 -11.234212 -11.230146 -11.218535 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.549182 -1.491750 -1.242007 -1.179521 -1.060880 -1.037339 -0.960190 -0.928624 -0.831176 -0.784215 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.742612 -0.694256 -0.680933 -0.677163 -0.649736 -0.641884 -0.598155 -0.589449 -0.572792 -0.566886 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.553343 -0.550638 -0.531252 -0.517581 -0.503873 -0.496421 -0.486266 -0.470649 -0.460335 -0.430501 41.1 42.1 43.1 -0.552141 0.171633 0.189692 HOMO 41.1 -0.552141 = -15.0245eV LUMO 42.1 0.171633 = 4.6704eV LUMO-HOMO 0.723773 = 19.6949eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 12.60 4.84 7.02 0.17 0.43 REAL TIME * 16.54 SEC DISK USED * 3.13 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 2.165927116 -3.482446972 -0.899924025 2 H 1.00 1.245528886 -4.807759727 0.378058243 3 H 1.00 1.438642497 -3.758438771 -2.805008750 4 H 1.00 4.181360261 -3.898051182 -0.893374902 5 C 6.00 1.730221379 -0.794494915 0.013713027 6 C 6.00 -1.047356562 0.042392567 -0.373512590 7 H 1.00 -1.419257975 0.060749444 -2.402177832 8 C 6.00 -1.721233209 2.595002276 0.764352760 9 H 1.00 -0.224372030 3.935577742 0.314623922 10 H 1.00 -1.756421822 2.409533837 2.818931922 11 C 6.00 -4.258679548 3.565178168 -0.182231924 12 H 1.00 -5.759258734 2.213400833 0.215263395 13 H 1.00 -4.743278954 5.347611980 0.726340018 14 H 1.00 -4.210302145 3.886772562 -2.218124119 15 C 6.00 2.682199426 -0.428722700 2.686455487 16 H 1.00 2.670856757 1.547997394 3.234640412 17 H 1.00 1.459877900 -1.480616118 3.966866111 18 H 1.00 4.602081622 -1.149202825 2.868089272 19 O 8.00 3.249213385 0.698176637 -1.800043142 20 O 8.00 3.928939814 2.919400463 -1.014704779 21 O 8.00 -2.723590341 -1.748169213 0.753492154 22 O 8.00 -3.646957759 -3.435913437 -1.128019982 23 H 1.00 -2.830269290 -4.995816803 -0.672833246 Bond lengths in Bohr (Angstrom) 1-2 2.058355042 1-3 2.057780891 1-4 2.057848515 1-5 2.872221860 5-6 2.926647152 ( 1.089234576) ( 1.088930749) ( 1.088966534) ( 1.519914347) ( 1.548714972) 5-15 2.860699874 5-19 2.797340973 6- 7 2.062554315 6- 8 2.874832798 6-21 2.699261170 ( 1.513817175) ( 1.480289089) ( 1.091456736) ( 1.521295996) ( 1.428387492) 8- 9 2.059124085 8-10 2.063233461 8-11 2.876786010 11-12 2.058407730 11-13 2.058496989 ( 1.089641536) ( 1.091816125) ( 1.522329592) ( 1.089262458) ( 1.089309691) 11-14 2.061703265 15-16 2.051355088 15-17 2.059126281 15-18 2.058647636 19-20 2.452064365 ( 1.091006380) ( 1.085530360) ( 1.089642698) ( 1.089389410) ( 1.297576577) 21-22 2.690943305 22-23 1.818646071 ( 1.423985868) ( 0.962386052) Bond angles 1- 5- 6 111.68424751 1- 5-15 111.49199120 1- 5-19 102.16625409 2- 1- 3 109.29364183 2-1-4 107.81373755 2-1-5 109.70841636 3-1-4 108.78427938 3-1-5 111.49329644 4- 1- 5 109.66748802 5- 6- 7 107.68648310 5- 6- 8 115.08742831 5- 6-21 110.14733823 5-15-16 111.77987870 5-15-17 108.54856963 5-15-18 110.36692575 5-19-20 115.22874537 6- 5-15 113.75850673 6- 5-19 106.08004062 6- 8- 9 108.73702135 6- 8-10 108.56155089 6- 8-11 112.08385586 6-21-22 109.70675017 7- 6- 8 109.82391216 7- 6-21 107.73376577 8- 6-21 106.15157398 8-11-12 110.97723451 8-11-13 110.75847127 8-11-14 110.90569919 9- 8-10 106.76298433 9- 8-11 110.47310503 10- 8-11 110.05575775 12-11-13 108.16708076 12-11-14 108.07328555 13-11-14 107.83691988 15- 5-19 110.90716549 16-15-17 108.83271062 16-15-18 108.59176241 17-15-18 108.65998976 21-22-23 102.05603964 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 613.57462604 Eigenvalues of metric 1 0.174E-04 0.489E-04 0.675E-04 0.861E-04 0.162E-03 0.184E-03 0.202E-03 0.253E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14135.329 MB (compressed) written to integral file ( 43.3%) Node minimum: 1970.274 MB, node maximum: 2056.258 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 4085286967. AND WROTE 474039882. INTEGRALS IN 1364 RECORDS. CPU TIME: 67.74 SEC, REAL TIME: 90.51 SEC SORT2 READ 3287554165. AND WROTE 3797866281. INTEGRALS IN 54908 RECORDS. CPU TIME: 9.02 SEC, REAL TIME: 14.33 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 * 109.80 97.19 4.84 7.02 0.17 0.43 REAL TIME * 143.54 SEC DISK USED * 53.47 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> = 0.999949 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999950 <17.1|17.1> = 0.999958 <18.1|18.1> = 0.999946 <19.1|19.1> = 0.999950 <20.1|20.1> = 0.999920 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999893 <23.1|23.1> = 0.999909 <24.1|24.1> = 0.999886 <25.1|25.1> = 0.999893 <26.1|26.1> = 0.999912 <27.1|27.1> = 0.999892 <28.1|28.1> = 0.999923 <29.1|29.1> = 0.999905 <30.1|30.1> = 0.999917 <31.1|31.1> = 0.999904 <32.1|32.1> = 0.999928 <33.1|33.1> = 0.999905 <34.1|34.1> = 0.999901 <35.1|35.1> = 0.999883 <36.1|36.1> = 0.999881 <37.1|37.1> = 0.999868 <38.1|38.1> = 0.999874 <39.1|39.1> = 0.999847 <40.1|40.1> = 0.999841 <41.1|41.1> = 0.999829 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 -534.11398217 1603.877296 0.18307 -0.68181 0.43968 0 start 2 0.000D+00 0.278D-02 -534.16740524 1604.494504 0.16825 -0.66377 0.42803 1 diag,B 3 0.932D-02 0.436D-03 -534.17076384 1604.086068 0.17205 -0.65544 0.43400 2 diag,B 4 0.241D-02 0.954D-04 -534.17112958 1604.030654 0.17750 -0.65189 0.44251 3 diag,B 5 0.711D-03 0.285D-04 -534.17116794 1603.955203 0.17900 -0.65156 0.44782 4 diag,B 6 0.178D-03 0.100D-04 -534.17117213 1603.958923 0.17983 -0.65071 0.44963 5 diag,B 7 0.589D-04 0.402D-05 -534.17117290 1603.958903 0.18006 -0.65066 0.45049 6 diag,B 8 0.258D-04 0.194D-05 -534.17117319 1603.958764 0.18016 -0.65040 0.45083 7 orth 9 0.105D-04 0.106D-05 -534.17117336 1603.959074 0.18024 -0.65027 0.45089 8 diag,B 10 0.398D-05 0.854D-06 -534.17117352 1603.959059 0.18026 -0.65018 0.45092 9 diag,B 11 0.291D-05 0.781D-06 -534.17117379 1603.958935 0.18026 -0.65016 0.45092 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.171173788672 Nuclear energy 613.57462604 One-electron energy -1949.72526732 Two-electron energy 801.97946749 Virial quotient -1.00099552 !RHF STATE 1.1 Dipole moment 0.18025567 -0.65015529 0.45091628 Dipole moment /Debye 0.45813422 -1.65242169 1.14603980 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.653615 -20.650426 -20.630085 -20.626842 -11.311050 -11.293018 -11.233986 -11.227840 -11.226688 -11.212532 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.547821 -1.492839 -1.243210 -1.179718 -1.061307 -1.037397 -0.959903 -0.929250 -0.832039 -0.786378 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.746286 -0.697180 -0.683008 -0.680958 -0.653089 -0.644551 -0.600488 -0.592047 -0.575435 -0.568807 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.555681 -0.552303 -0.533435 -0.519717 -0.506763 -0.499913 -0.489376 -0.472997 -0.463383 -0.433816 41.1 42.1 43.1 -0.555921 0.042470 0.050682 HOMO 41.1 -0.555921 = -15.1274eV LUMO 42.1 0.042470 = 1.1557eV LUMO-HOMO 0.598390 = 16.2830eV ********************************************************************************************************************************** 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 * 211.54 101.74 97.19 4.84 7.02 0.17 0.43 REAL TIME * 260.93 SEC DISK USED * 53.68 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: 569.02 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 19.86 sec Construction of ABS: Pseudo-inverse stability 2.40E-10 Smallest eigenvalue of S 1.04E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 6.99E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.04E-05 (threshold= 1.04E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 9.33E-10 Smallest eigenvalue of S 1.26E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.26E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.26E-06 (threshold= 1.26E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.05 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.12 sec TOTAL ALPHA BETA Singles Contributions MO -0.004434299 -0.002205271 -0.002229028 Singles Contributions CABS -0.023785568 -0.011932978 -0.011852590 Pure DF-RHF relaxation -0.023489274 CPU time for singles 8.50 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 428.16 sec CPU time for F12 matrices 359.28 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 1.52934586 -2.18877164 -536.38343470 -2.2123E+00 5.27E-01 17.02 1 1 1 0 0 2 1.52940697 -2.18830697 -536.38297003 4.6467E-04 1.47E-04 98.30 0 0 0 1 1 3 1.52974189 -2.18871719 -536.38338025 -4.1022E-04 1.26E-06 195.64 0 0 0 2 2 4 1.52974938 -2.18871989 -536.38338295 -2.7010E-06 7.44E-09 307.05 0 0 0 3 3 5 1.52975025 -2.18871991 -536.38338297 -1.5858E-08 8.25E-11 437.42 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53327870 -2.20002275 -536.39468581 -1.1303E-02 5.07E-04 530.59 1 1 1 1 1 7 1.53327654 -2.20002401 -536.39468707 -1.2586E-06 1.76E-08 642.34 1 1 1 2 2 8 1.53327695 -2.20002380 -536.39468687 2.0062E-07 4.70E-11 778.91 1 1 1 3 3 CPU time for iterative RMP2-F12 778.91 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377426802 -0.329682788 -0.025147441 -0.022596572 RMP2-F12/3*C(FIX) -0.366122904 -0.321607719 -0.023484597 -0.021030589 RMP2-F12/3*C(DX) -0.370826554 -0.326174406 -0.023569239 -0.021082909 RMP2-F12/3*C(FIX,DX) -0.407727090 -0.361707830 -0.024390856 -0.021628405 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.818162704 -1.361634226 -0.231414209 -0.225114268 RMP2-F12/3C(FIX) -2.195589505 -1.691317014 -0.256561650 -0.247710841 RMP2-F12/3*C(FIX) -2.184285608 -1.683241945 -0.254898806 -0.246144857 RMP2-F12/3*C(DX) -2.188989258 -1.687808632 -0.254983448 -0.246197177 RMP2-F12/3*C(FIX,DX) -2.225889794 -1.723342056 -0.255805065 -0.246742673 Reference energy -534.171173788683 CABS relaxation correction to RHF -0.023489274349 New reference energy -534.194663063032 RMP2-F12 singles (MO) energy -0.004434299172 RMP2-F12 pair energy -2.195589505383 RMP2-F12 correlation energy -2.200023804555 RMP2-F12/3C(FIX) energy -536.394686867587 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52406676 -1.81637094 -535.98754473 -1.81637094 -0.00595054 0.18D-04 0.22D-02 1 1 2289.72 2 1.52917389 -1.82275239 -535.99392618 -0.00638145 -0.00000671 0.54D-06 0.26D-05 2 2 2404.86 3 1.52928017 -1.82282473 -535.99399852 -0.00007234 -0.00000005 0.24D-07 0.10D-07 3 3 2535.74 4 1.52928105 -1.82282439 -535.99399817 0.00000034 0.00000000 0.68D-09 0.11D-09 4 4 2776.97 Norm of t1 vector: 0.03767097 S-energy: -0.00366457 T1 diagnostic: 0.00041949 Norm of t2 vector: 0.72654108 P-energy: -1.81915981 Alpha-Beta: -1.36338224 Alpha-Alpha: -0.23121375 Beta-Beta: -0.22456382 Spin contamination 0.00000000 Reference energy -534.194663063030 RHF-RMP2 correlation energy -1.822824385114 !RHF-RMP2 energy -536.017487448143 (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 1.52564509 -1.79451694 -535.96569073 -1.79451694 -0.05267330 0.11D-01 0.90D-02 0 0 8012.53 2 1.56773429 -1.83889823 -536.01007202 -0.04438129 -0.00544526 0.88D-03 0.15D-02 1 1 10278.02 3 1.59018392 -1.84937558 -536.02054937 -0.01047735 -0.00118047 0.83D-03 0.13D-03 2 2 12958.97 4 1.60535596 -1.85604140 -536.02721519 -0.00666581 -0.00032791 0.23D-03 0.38D-04 3 3 15339.60 5 1.61712699 -1.85755795 -536.02873174 -0.00151656 -0.00009867 0.87D-04 0.73D-05 4 4 20102.98 6 1.62472624 -1.85818312 -536.02935691 -0.00062517 -0.00002220 0.13D-04 0.35D-05 5 5 23068.70 7 1.62894070 -1.85862830 -536.02980208 -0.00044517 -0.00000301 0.18D-05 0.50D-06 6 6 26477.19 8 1.62940941 -1.85865103 -536.02982482 -0.00002274 -0.00000062 0.31D-06 0.12D-06 6 2 30966.99 9 1.62974787 -1.85867889 -536.02985268 -0.00002786 -0.00000016 0.11D-06 0.22D-07 6 4 35506.18 10 1.62967951 -1.85867452 -536.02984831 0.00000437 -0.00000004 0.30D-07 0.49D-08 6 1 39106.40 11 1.62973331 -1.85867994 -536.02985373 -0.00000542 -0.00000001 0.14D-07 0.14D-08 6 3 43452.93 12 1.62974090 -1.85867829 -536.02985208 0.00000165 -0.00000001 0.83D-08 0.48D-09 6 5 47439.05 13 1.62973897 -1.85867730 -536.02985108 0.00000100 -0.00000001 0.59D-08 0.31D-09 6 2 50555.21 Norm of t1 vector: 0.23139135 S-energy: -0.00434031 T1 diagnostic: 0.02048522 D1 diagnostic: 0.13103798 Norm of t2 vector: 0.75907642 P-energy: -1.85433698 Alpha-Beta: -1.44012535 Alpha-Alpha: -0.20850770 Beta-Beta: -0.20570393 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 -0.05786682 17 1 1 0.11871571 21 1 1 -0.05966623 30 1 1 0.06156526 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.171173788681 CABS relaxation correction to RHF -0.023489274349 New reference energy -534.194663063030 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004340314400 RCCSD-F12a pair energy -2.219317301629 RCCSD-F12a correlation energy -2.223657616029 Triples (T) contribution -0.075672494077 Total correlation energy -2.299330110106 RHF-RCCSD-F12a energy -536.418320679059 RHF-RCCSD[T]-F12a energy -536.498313440746 RHF-RCCSD-T-F12a energy -536.492910016166 !RHF-RCCSD(T)-F12a energy -536.493993173136 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 (13 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 * 124622.30 124410.76 101.74 97.19 4.84 7.02 0.17 0.43 REAL TIME * 143227.90 SEC DISK USED * 228.32 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 -536.49399317 -534.17117379 -534.02702496 -527.30360040 ********************************************************************************************************************************** Variable memory released