Primary working directories : /scratch/9507003 Secondary working directories : /scratch/9507003 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/irc-14/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 /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 11 Number of processes for MPI-2 version of Molpro: nprocs(total)= 12 nprocs(compute)= 11 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.5650392412 1.0860121446 -1.1092287668 H 1.7381403752 2.0858135172 -0.710619968 H 0.7153127953 1.142113874 -1.7929103358 H 2.4478416418 0.7791828001 -1.6696054718 C 1.2883814027 0.0977955378 0.0172227923 C 0.0176320267 0.4970667424 0.8017061706 H -0.0719571073 -0.1795886929 1.6601201716 H 0.1608490843 1.4979758783 1.210793792 C -1.2470502734 0.4817162952 0.0140237839 H 0.621541401 -1.1466801069 -1.3374258263 C -2.3154579093 1.5030164129 0.173982014 H -1.8913544268 2.5048932509 0.2399273298 H -2.8962207176 1.3284720818 1.0896547025 H -3.0100578789 1.4673940243 -0.6643455434 C 2.4691643588 0.0106103757 0.9702667514 H 2.2867043503 -0.7496201546 1.7295713175 H 2.6319389909 0.9662024138 1.4687692549 H 3.3731471551 -0.2584161159 0.425235388 O 1.1372614963 -1.2203260801 -0.530980825 O -1.6019878802 -0.6555278224 -0.6166784066 O -1.5429590586 -1.8107090769 0.2574438804 H -0.6038730675 -2.0444982993 0.1793787946 } 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= 1.01 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 06-Apr-18 TIME: 10:00:23 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 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 2.957495551 2.052265529 -2.096138586 2 H 1.00 3.284609287 3.941616309 -1.342877123 3 H 1.00 1.351745281 2.158282433 -3.388109513 4 H 1.00 4.625750316 1.472442099 -3.155097089 5 C 6.00 2.434688004 0.184806783 0.032546361 6 C 6.00 0.033319702 0.939320012 1.515005100 7 H 1.00 -0.135979226 -0.339373446 3.137172470 8 H 1.00 0.303960718 2.830764161 2.288068669 9 C 6.00 -2.356583489 0.910311871 0.026501111 10 H 1.00 1.174543027 -2.166911362 -2.527368533 11 C 6.00 -4.375581317 2.840289391 0.328778358 12 H 1.00 -3.574141884 4.733562233 0.453396945 13 H 1.00 -5.473063972 2.510448408 2.059148966 14 H 1.00 -5.688185031 2.772972833 -1.255431134 15 C 6.00 4.666044412 0.020050704 1.833538435 16 H 1.00 4.321244966 -1.416576795 3.268416115 17 H 1.00 4.973643887 1.825857950 2.775571642 18 H 1.00 6.374324324 -0.488335687 0.803578425 19 O 8.00 2.149112768 -2.306082082 -1.003408340 20 O 8.00 -3.027318359 -1.238768056 -1.165353300 21 O 8.00 -2.915770053 -3.421744259 0.486498428 22 H 1.00 -1.141154716 -3.863541862 0.338976796 Bond lengths in Bohr (Angstrom) 1-2 2.060109851 1-3 2.063701138 1-4 2.059286838 1-5 2.879588426 5-6 2.921223006 ( 1.090163181) ( 1.092063608) ( 1.089727662) ( 1.523812566) ( 1.545844637) 5-15 2.872223604 5-19 2.712799790 6- 7 2.072473416 6- 8 2.061173164 6- 9 2.815692252 ( 1.519915271) ( 1.435551821) ( 1.096705698) ( 1.090725862) ( 1.490000167) 9-11 2.809365942 9-20 2.547341111 10-19 1.814279289 11-12 2.059688571 11-13 2.075438674 ( 1.486652428) ( 1.347994859) ( 0.960075250) ( 1.089940249) ( 1.098274845) 11-14 2.058441095 15-16 2.059528875 15-17 2.059850434 15-18 2.058517574 20-21 2.739788725 ( 1.089280114) ( 1.089855742) ( 1.090025903) ( 1.089320585) ( 1.449833751) 21-22 1.834722690 ( 0.970893432) Bond angles 1- 5- 6 110.90923978 1- 5-15 111.08055043 1- 5-19 109.40741250 2- 1- 3 107.77881416 2-1-4 108.51899607 2-1-5 110.68903699 3-1-4 108.83672766 3-1-5 110.78371290 4-1-5 110.15867534 5-6-7 107.75852414 5-6-8 108.62756251 5-6-9 115.26435735 5-15-16 110.29228897 5-15-17 110.63954666 5-15-18 110.18975520 5-19-10 107.87146585 6- 5-15 109.58657587 6- 5-19 110.14619855 6- 9-11 123.09522430 6- 9-20 118.65443345 7- 6- 8 106.45974565 7- 6- 9 109.76050373 8- 6- 9 108.61312232 9-11-12 110.99864058 9-11-13 111.13433744 9-11-14 110.67076375 9-20-21 112.29567652 11- 9-20 116.14768553 12-11-13 107.54166281 12-11-14 108.95021381 13-11-14 107.41339997 15- 5-19 105.57875025 16-15-17 108.53591716 16-15-18 108.37579667 17-15-18 108.74797967 20-21-22 100.53074699 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.23027576 Eigenvalues of metric 1 0.203E+00 0.213E+00 0.223E+00 0.224E+00 0.296E+00 0.307E+00 0.340E+00 0.348E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.175 MB (compressed) written to integral file ( 79.4%) Node minimum: 0.786 MB, node maximum: 1.049 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 132990. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 132990 RECORD LENGTH: 524288 Memory used in sort: 0.69 MW SORT1 READ 1603834. AND WROTE 120677. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.11 SEC SORT2 READ 1328455. AND WROTE 1464616. INTEGRALS IN 33 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 132370. Node maximum: 133926. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.45 0.33 REAL TIME * 2.14 SEC DISK USED * 51.45 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -453.31146024 1356.086457 0.79092 1.90913 0.10365 0 start 2 0.000D+00 0.890D-02 -453.42916403 1350.943277 0.61247 0.81166 0.10155 1 diag,B 3 0.147D-01 0.230D-02 -453.44166313 1349.624845 0.56771 0.72476 0.07222 2 diag,B 4 0.399D-02 0.863D-03 -453.44465543 1349.367764 0.54948 0.71811 0.06632 3 diag,B 5 0.202D-02 0.326D-03 -453.44533697 1349.381352 0.54827 0.73878 0.06693 4 diag,B 6 0.933D-03 0.140D-03 -453.44549390 1349.385290 0.54908 0.75238 0.06592 5 diag,B 7 0.544D-03 0.444D-04 -453.44550834 1349.384041 0.54883 0.75491 0.06593 6 fixocc 8 0.156D-03 0.172D-04 -453.44551047 1349.386266 0.54898 0.75564 0.06605 7 diag,B 9 0.691D-04 0.614D-05 -453.44551068 1349.386805 0.54917 0.75557 0.06614 8 diag,B 10 0.222D-04 0.218D-05 -453.44551070 1349.386668 0.54916 0.75553 0.06611 9 orth 11 0.866D-05 0.631D-06 -453.44551070 1349.386628 0.54913 0.75552 0.06611 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.445510704241 Nuclear energy 512.23027576 One-electron energy -1640.36910026 Two-electron energy 674.69331380 Virial quotient -1.00821845 !RHF STATE 1.1 Dipole moment 0.54912872 0.75552065 0.06611173 Dipole moment /Debye 1.39565456 1.92021618 0.16802826 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.313615 -20.305577 -20.254259 -11.111235 -11.054673 -11.053079 -11.047907 -11.047288 -11.043867 -1.400556 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.301093 -1.160156 -1.039818 -0.968971 -0.915835 -0.909886 -0.747351 -0.696155 -0.631846 -0.621758 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.597657 -0.582487 -0.571357 -0.554084 -0.527611 -0.524909 -0.501708 -0.500269 -0.492186 -0.475075 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.459660 -0.449214 -0.407052 -0.367999 -0.359886 -0.352172 -0.285947 0.450201 0.508461 HOMO 37.1 -0.285947 = -7.7810eV LUMO 38.1 0.450201 = 12.2506eV LUMO-HOMO 0.736148 = 20.0316eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.57 0.12 0.33 REAL TIME * 2.55 SEC DISK USED * 211.71 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.957495551 2.052265529 -2.096138586 2 H 1.00 3.284609287 3.941616309 -1.342877123 3 H 1.00 1.351745281 2.158282433 -3.388109513 4 H 1.00 4.625750316 1.472442099 -3.155097089 5 C 6.00 2.434688004 0.184806783 0.032546361 6 C 6.00 0.033319702 0.939320012 1.515005100 7 H 1.00 -0.135979226 -0.339373446 3.137172470 8 H 1.00 0.303960718 2.830764161 2.288068669 9 C 6.00 -2.356583489 0.910311871 0.026501111 10 H 1.00 1.174543027 -2.166911362 -2.527368533 11 C 6.00 -4.375581317 2.840289391 0.328778358 12 H 1.00 -3.574141884 4.733562233 0.453396945 13 H 1.00 -5.473063972 2.510448408 2.059148966 14 H 1.00 -5.688185031 2.772972833 -1.255431134 15 C 6.00 4.666044412 0.020050704 1.833538435 16 H 1.00 4.321244966 -1.416576795 3.268416115 17 H 1.00 4.973643887 1.825857950 2.775571642 18 H 1.00 6.374324324 -0.488335687 0.803578425 19 O 8.00 2.149112768 -2.306082082 -1.003408340 20 O 8.00 -3.027318359 -1.238768056 -1.165353300 21 O 8.00 -2.915770053 -3.421744259 0.486498428 22 H 1.00 -1.141154716 -3.863541862 0.338976796 Bond lengths in Bohr (Angstrom) 1-2 2.060109851 1-3 2.063701138 1-4 2.059286838 1-5 2.879588426 5-6 2.921223006 ( 1.090163181) ( 1.092063608) ( 1.089727662) ( 1.523812566) ( 1.545844637) 5-15 2.872223604 5-19 2.712799790 6- 7 2.072473416 6- 8 2.061173164 6- 9 2.815692252 ( 1.519915271) ( 1.435551821) ( 1.096705698) ( 1.090725862) ( 1.490000167) 9-11 2.809365942 9-20 2.547341111 10-19 1.814279289 11-12 2.059688571 11-13 2.075438674 ( 1.486652428) ( 1.347994859) ( 0.960075250) ( 1.089940249) ( 1.098274845) 11-14 2.058441095 15-16 2.059528875 15-17 2.059850434 15-18 2.058517574 20-21 2.739788725 ( 1.089280114) ( 1.089855742) ( 1.090025903) ( 1.089320585) ( 1.449833751) 21-22 1.834722690 ( 0.970893432) Bond angles 1- 5- 6 110.90923978 1- 5-15 111.08055043 1- 5-19 109.40741250 2- 1- 3 107.77881416 2-1-4 108.51899607 2-1-5 110.68903699 3-1-4 108.83672766 3-1-5 110.78371290 4-1-5 110.15867534 5-6-7 107.75852414 5-6-8 108.62756251 5-6-9 115.26435735 5-15-16 110.29228897 5-15-17 110.63954666 5-15-18 110.18975520 5-19-10 107.87146585 6- 5-15 109.58657587 6- 5-19 110.14619855 6- 9-11 123.09522430 6- 9-20 118.65443345 7- 6- 8 106.45974565 7- 6- 9 109.76050373 8- 6- 9 108.61312232 9-11-12 110.99864058 9-11-13 111.13433744 9-11-14 110.67076375 9-20-21 112.29567652 11- 9-20 116.14768553 12-11-13 107.54166281 12-11-14 108.95021381 13-11-14 107.41339997 15- 5-19 105.57875025 16-15-17 108.53591716 16-15-18 108.37579667 17-15-18 108.74797967 20-21-22 100.53074699 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.23027576 Eigenvalues of metric 1 0.160E-02 0.264E-02 0.300E-02 0.434E-02 0.574E-02 0.685E-02 0.897E-02 0.129E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 589.562 MB (compressed) written to integral file ( 44.6%) Node minimum: 51.380 MB, node maximum: 55.837 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 15274721. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 15274721 RECORD LENGTH: 524288 Memory used in sort: 15.83 MW SORT1 READ 165091043. AND WROTE 13155784. INTEGRALS IN 38 RECORDS. CPU TIME: 2.83 SEC, REAL TIME: 3.74 SEC SORT2 READ 147459121. AND WROTE 168113616. INTEGRALS IN 2167 RECORDS. CPU TIME: 0.20 SEC, REAL TIME: 0.44 SEC Node minimum: 15274721. Node maximum: 15291391. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.16 4.59 0.12 0.33 REAL TIME * 8.62 SEC DISK USED * 2.50 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 191 Previous basis size: 58 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999829 < 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> = 0.999697 <11.1|11.1> = 0.999765 <12.1|12.1> = 0.999645 <13.1|13.1> = 0.999853 <14.1|14.1> = 0.999806 <15.1|15.1> = 0.999866 <16.1|16.1> = 0.999831 <17.1|17.1> = 0.999442 <18.1|18.1> = 0.998928 <19.1|19.1> = 0.998674 <20.1|20.1> = 0.998901 <21.1|21.1> = 0.998629 <22.1|22.1> = 0.998762 <23.1|23.1> = 0.998798 <24.1|24.1> = 0.999038 <25.1|25.1> = 0.999330 <26.1|26.1> = 0.999584 <27.1|27.1> = 0.998867 <28.1|28.1> = 0.998691 <29.1|29.1> = 0.999210 <30.1|30.1> = 0.998277 <31.1|31.1> = 0.998602 <32.1|32.1> = 0.996911 <33.1|33.1> = 0.997650 <34.1|34.1> = 0.995675 <35.1|35.1> = 0.997314 <36.1|36.1> = 0.996617 <37.1|37.1> = 0.998176 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 -458.63811592 1354.977132 0.54824 0.79609 0.10601 0 start 2 0.000D+00 0.116D-01 -459.18058546 1345.295138 0.49082 0.63470 0.09220 1 diag,B 3 0.200D-01 0.273D-02 -459.23451870 1346.301850 0.59944 0.91849 0.10352 2 diag,B 4 0.629D-02 0.102D-02 -459.24456021 1345.629681 0.62271 0.89841 0.10630 3 diag,B 5 0.235D-02 0.388D-03 -459.24681738 1345.666639 0.64630 0.95403 0.09933 4 diag,B 6 0.108D-02 0.128D-03 -459.24709690 1345.695713 0.65672 0.96030 0.10131 5 diag,B 7 0.431D-03 0.318D-04 -459.24711265 1345.689471 0.65749 0.96185 0.09939 6 diag,B 8 0.880D-04 0.122D-04 -459.24711525 1345.695325 0.65804 0.96138 0.10007 7 orth 9 0.363D-04 0.445D-05 -459.24711560 1345.696652 0.65808 0.96098 0.10010 8 diag,B 10 0.116D-04 0.177D-05 -459.24711566 1345.696400 0.65803 0.96065 0.10027 9 diag,B 11 0.484D-05 0.783D-06 -459.24711567 1345.696277 0.65803 0.96055 0.10026 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.247115673842 Nuclear energy 512.23027576 One-electron energy -1644.32552996 Two-electron energy 672.84813852 Virial quotient -1.00036409 !RHF STATE 1.1 Dipole moment 0.65802502 0.96055385 0.10026268 Dipole moment /Debye 1.67242322 2.44132444 0.25482561 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.623591 -20.614533 -20.567499 -11.297753 -11.272653 -11.236190 -11.231150 -11.230657 -11.225369 -1.482409 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.374998 -1.241981 -1.087591 -1.018487 -0.955171 -0.951311 -0.803533 -0.769957 -0.714705 -0.680108 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.663204 -0.648737 -0.625882 -0.609284 -0.576196 -0.561371 -0.556670 -0.550787 -0.542593 -0.534012 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521703 -0.517893 -0.489415 -0.479282 -0.452541 -0.438870 -0.333017 0.163039 0.198606 HOMO 37.1 -0.333017 = -9.0619eV LUMO 38.1 0.163039 = 4.4365eV LUMO-HOMO 0.496057 = 13.4984eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.15 1.97 4.59 0.12 0.33 REAL TIME * 10.86 SEC DISK USED * 2.58 GB SF USED * 0.15 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 2.957495551 2.052265529 -2.096138586 2 H 1.00 3.284609287 3.941616309 -1.342877123 3 H 1.00 1.351745281 2.158282433 -3.388109513 4 H 1.00 4.625750316 1.472442099 -3.155097089 5 C 6.00 2.434688004 0.184806783 0.032546361 6 C 6.00 0.033319702 0.939320012 1.515005100 7 H 1.00 -0.135979226 -0.339373446 3.137172470 8 H 1.00 0.303960718 2.830764161 2.288068669 9 C 6.00 -2.356583489 0.910311871 0.026501111 10 H 1.00 1.174543027 -2.166911362 -2.527368533 11 C 6.00 -4.375581317 2.840289391 0.328778358 12 H 1.00 -3.574141884 4.733562233 0.453396945 13 H 1.00 -5.473063972 2.510448408 2.059148966 14 H 1.00 -5.688185031 2.772972833 -1.255431134 15 C 6.00 4.666044412 0.020050704 1.833538435 16 H 1.00 4.321244966 -1.416576795 3.268416115 17 H 1.00 4.973643887 1.825857950 2.775571642 18 H 1.00 6.374324324 -0.488335687 0.803578425 19 O 8.00 2.149112768 -2.306082082 -1.003408340 20 O 8.00 -3.027318359 -1.238768056 -1.165353300 21 O 8.00 -2.915770053 -3.421744259 0.486498428 22 H 1.00 -1.141154716 -3.863541862 0.338976796 Bond lengths in Bohr (Angstrom) 1-2 2.060109851 1-3 2.063701138 1-4 2.059286838 1-5 2.879588426 5-6 2.921223006 ( 1.090163181) ( 1.092063608) ( 1.089727662) ( 1.523812566) ( 1.545844637) 5-15 2.872223604 5-19 2.712799790 6- 7 2.072473416 6- 8 2.061173164 6- 9 2.815692252 ( 1.519915271) ( 1.435551821) ( 1.096705698) ( 1.090725862) ( 1.490000167) 9-11 2.809365942 9-20 2.547341111 10-19 1.814279289 11-12 2.059688571 11-13 2.075438674 ( 1.486652428) ( 1.347994859) ( 0.960075250) ( 1.089940249) ( 1.098274845) 11-14 2.058441095 15-16 2.059528875 15-17 2.059850434 15-18 2.058517574 20-21 2.739788725 ( 1.089280114) ( 1.089855742) ( 1.090025903) ( 1.089320585) ( 1.449833751) 21-22 1.834722690 ( 0.970893432) Bond angles 1- 5- 6 110.90923978 1- 5-15 111.08055043 1- 5-19 109.40741250 2- 1- 3 107.77881416 2-1-4 108.51899607 2-1-5 110.68903699 3-1-4 108.83672766 3-1-5 110.78371290 4-1-5 110.15867534 5-6-7 107.75852414 5-6-8 108.62756251 5-6-9 115.26435735 5-15-16 110.29228897 5-15-17 110.63954666 5-15-18 110.18975520 5-19-10 107.87146585 6- 5-15 109.58657587 6- 5-19 110.14619855 6- 9-11 123.09522430 6- 9-20 118.65443345 7- 6- 8 106.45974565 7- 6- 9 109.76050373 8- 6- 9 108.61312232 9-11-12 110.99864058 9-11-13 111.13433744 9-11-14 110.67076375 9-20-21 112.29567652 11- 9-20 116.14768553 12-11-13 107.54166281 12-11-14 108.95021381 13-11-14 107.41339997 15- 5-19 105.57875025 16-15-17 108.53591716 16-15-18 108.37579667 17-15-18 108.74797967 20-21-22 100.53074699 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.23027576 Eigenvalues of metric 1 0.312E-04 0.428E-04 0.100E-03 0.132E-03 0.170E-03 0.185E-03 0.214E-03 0.344E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10875.306 MB (compressed) written to integral file ( 44.7%) Node minimum: 960.758 MB, node maximum: 1059.848 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 256230975. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 31988979 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043722717. AND WROTE 221014210. INTEGRALS IN 637 RECORDS. CPU TIME: 48.76 SEC, REAL TIME: 68.70 SEC SORT2 READ 2479191562. AND WROTE 2818390581. INTEGRALS IN 41228 RECORDS. CPU TIME: 4.36 SEC, REAL TIME: 7.21 SEC Node minimum: 256183200. Node maximum: 256251453. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 69.93 62.77 1.97 4.59 0.12 0.33 REAL TIME * 97.83 SEC DISK USED * 40.74 GB SF USED * 0.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 387 Previous basis size: 191 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999999 < 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> = 0.999960 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999945 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999943 <15.1|15.1> = 0.999956 <16.1|16.1> = 0.999953 <17.1|17.1> = 0.999926 <18.1|18.1> = 0.999913 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999908 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999915 <24.1|24.1> = 0.999918 <25.1|25.1> = 0.999899 <26.1|26.1> = 0.999922 <27.1|27.1> = 0.999913 <28.1|28.1> = 0.999911 <29.1|29.1> = 0.999909 <30.1|30.1> = 0.999908 <31.1|31.1> = 0.999910 <32.1|32.1> = 0.999899 <33.1|33.1> = 0.999872 <34.1|34.1> = 0.999815 <35.1|35.1> = 0.999861 <36.1|36.1> = 0.999854 <37.1|37.1> = 0.999843 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 -459.32226405 1345.697353 0.65688 0.96161 0.10104 0 start 2 0.000D+00 0.279D-02 -459.36778544 1346.173260 0.63321 0.94965 0.10375 1 diag,B 3 0.911D-02 0.436D-03 -459.37069258 1345.804741 0.62941 0.97318 0.10695 2 diag,B 4 0.239D-02 0.973D-04 -459.37102070 1345.779957 0.63457 1.00197 0.11317 3 diag,B 5 0.615D-03 0.310D-04 -459.37105979 1345.712013 0.63697 1.01427 0.11404 4 diag,B 6 0.154D-03 0.116D-04 -459.37106487 1345.715930 0.63845 1.02030 0.11528 5 diag,B 7 0.605D-04 0.422D-05 -459.37106556 1345.716117 0.63889 1.02211 0.11496 6 diag,B 8 0.250D-04 0.185D-05 -459.37106570 1345.715894 0.63901 1.02274 0.11497 7 orth 9 0.977D-05 0.684D-06 -459.37106573 1345.716219 0.63902 1.02289 0.11490 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.371065726034 Nuclear energy 512.23027576 One-electron energy -1644.45945075 Two-electron energy 672.85810926 Virial quotient -1.00096110 !RHF STATE 1.1 Dipole moment 0.63902383 1.02289279 0.11489993 Dipole moment /Debye 1.62413018 2.59976387 0.29202736 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.626260 -20.616480 -20.567046 -11.299428 -11.274883 -11.233531 -11.225640 -11.224761 -11.219475 -1.483845 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.376977 -1.243943 -1.087981 -1.019110 -0.955472 -0.951552 -0.805605 -0.773162 -0.718630 -0.682943 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.666209 -0.651797 -0.628288 -0.612188 -0.579335 -0.563754 -0.559137 -0.554406 -0.545080 -0.536688 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.524152 -0.520734 -0.492868 -0.483671 -0.456240 -0.442163 -0.336525 0.041488 0.050633 HOMO 37.1 -0.336525 = -9.1573eV LUMO 38.1 0.041488 = 1.1290eV LUMO-HOMO 0.378013 = 10.2863eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.65 700 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 * 99.61 29.69 62.77 1.97 4.59 0.12 0.33 REAL TIME * 130.67 SEC DISK USED * 40.99 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 350 ( 350 ) For full I/O caching in triples, increase memory by 2.46 Mwords to 1997.74 Mwords. Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 326.15 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 11.79 sec Construction of ABS: Pseudo-inverse stability 2.42E-10 Smallest eigenvalue of S 2.31E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.54E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.31E-05 (threshold= 2.31E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 5.74E-10 Smallest eigenvalue of S 1.87E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.87E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.87E-06 (threshold= 1.87E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.56 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.22 sec TOTAL ALPHA BETA Singles Contributions MO -0.003071830 -0.001554715 -0.001517115 Singles Contributions CABS -0.020673552 -0.010338903 -0.010334648 Pure DF-RHF relaxation -0.020578399 CPU time for singles 5.93 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 204.57 sec CPU time for F12 matrices 209.62 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 1.47643244 -1.93804011 -461.32968423 -1.9586E+00 4.74E-01 10.86 1 1 1 0 0 2 1.47627394 -1.93767898 -461.32932311 3.6112E-04 1.42E-04 62.04 0 0 0 1 1 3 1.47656550 -1.93799829 -461.32964241 -3.1930E-04 8.39E-07 123.76 0 0 0 2 2 4 1.47656938 -1.93799988 -461.32964401 -1.5940E-06 4.69E-09 194.26 0 0 0 3 3 5 1.47656993 -1.93799989 -461.32964401 -8.7825E-09 3.83E-11 278.69 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47975937 -1.94818806 -461.33983219 -1.0188E-02 4.56E-04 344.34 1 1 1 1 1 7 1.47975675 -1.94818787 -461.33983200 1.9066E-07 1.72E-08 414.09 1 1 1 2 2 8 1.47975706 -1.94818797 -461.33983209 -9.8678E-08 3.87E-11 491.46 1 1 1 3 3 CPU time for iterative RMP2-F12 491.46 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.331149876 -0.289907340 -0.021675279 -0.019567257 RMP2-F12/3*C(FIX) -0.320961796 -0.282553168 -0.020193543 -0.018215085 RMP2-F12/3*C(DX) -0.324552952 -0.286052579 -0.020246265 -0.018254107 RMP2-F12/3*C(FIX,DX) -0.354346522 -0.315083054 -0.020582292 -0.018681175 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.613966264 -1.210447074 -0.208216574 -0.195302616 RMP2-F12/3C(FIX) -1.945116140 -1.500354414 -0.229891853 -0.214869873 RMP2-F12/3*C(FIX) -1.934928060 -1.493000242 -0.228410117 -0.213517701 RMP2-F12/3*C(DX) -1.938519216 -1.496499653 -0.228462839 -0.213556723 RMP2-F12/3*C(FIX,DX) -1.968312786 -1.525530129 -0.228798866 -0.213983791 Reference energy -459.371065726032 CABS relaxation correction to RHF -0.020578398812 New reference energy -459.391644124845 RMP2-F12 singles (MO) energy -0.003071829616 RMP2-F12 pair energy -1.945116139508 RMP2-F12 correlation energy -1.948187969124 RMP2-F12/3C(FIX) energy -461.339832093969 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47145640 -1.61152521 -460.98259093 -1.61152521 -0.00537575 0.17D-04 0.20D-02 1 1 1344.42 2 1.47612130 -1.61729009 -460.98835582 -0.00576489 -0.00000638 0.41D-06 0.27D-05 2 2 1415.96 3 1.47622686 -1.61736138 -460.98842710 -0.00007128 -0.00000003 0.10D-07 0.93D-08 3 3 1512.13 4 1.47622790 -1.61736125 -460.98842697 0.00000013 0.00000000 0.17D-09 0.48D-10 4 4 1612.44 Norm of t1 vector: 0.03760229 S-energy: -0.00253647 T1 diagnostic: 0.00034285 Norm of t2 vector: 0.68906746 P-energy: -1.61482478 Alpha-Beta: -1.21203698 Alpha-Alpha: -0.20792140 Beta-Beta: -0.19486639 Spin contamination 0.00000000 Reference energy -459.391644124844 RHF-RMP2 correlation energy -1.617361248581 !RHF-RMP2 energy -461.009005373424 (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 1.47447242 -1.59732036 -460.96838609 -1.59732036 -0.04408501 0.77D-02 0.80D-02 1 1 3603.86 2 1.51164548 -1.63699587 -461.00806160 -0.03967551 -0.00367845 0.40D-03 0.11D-02 2 2 5725.70 3 1.52772447 -1.64584159 -461.01690732 -0.00884572 -0.00045337 0.25D-03 0.79D-04 3 3 7491.22 4 1.53502290 -1.64873089 -461.01979661 -0.00288929 -0.00009613 0.59D-04 0.18D-04 4 4 9673.52 5 1.53843684 -1.64916690 -461.02023263 -0.00043601 -0.00003378 0.31D-04 0.39D-05 5 5 12400.84 6 1.54108555 -1.64942630 -461.02049203 -0.00025941 -0.00000878 0.63D-05 0.15D-05 6 6 14316.77 7 1.54260472 -1.64954271 -461.02060843 -0.00011640 -0.00000198 0.13D-05 0.37D-06 6 2 16273.04 8 1.54309349 -1.64959333 -461.02065905 -0.00005062 -0.00000039 0.26D-06 0.70D-07 6 1 18172.47 9 1.54327435 -1.64960962 -461.02067534 -0.00001629 -0.00000009 0.58D-07 0.16D-07 6 3 20704.68 10 1.54323285 -1.64959429 -461.02066001 0.00001533 -0.00000002 0.11D-07 0.29D-08 6 5 23465.41 11 1.54326957 -1.64959471 -461.02066044 -0.00000043 0.00000000 0.20D-08 0.56D-09 6 4 25908.95 Norm of t1 vector: 0.16418562 S-energy: -0.00323898 T1 diagnostic: 0.01481103 D1 diagnostic: 0.05558434 Norm of t2 vector: 0.71854899 P-energy: -1.64635574 Alpha-Beta: -1.28047506 Alpha-Alpha: -0.18927067 Beta-Beta: -0.17661000 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 199.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.371065726031 CABS relaxation correction to RHF -0.020578398812 New reference energy -459.391644124844 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003238977855 RCCSD-F12a pair energy -1.966575748278 RCCSD-F12a correlation energy -1.969814726133 Triples (T) contribution -0.066138430005 Total correlation energy -2.035953156138 RHF-RCCSD-F12a energy -461.361458850976 RHF-RCCSD[T]-F12a energy -461.430235965650 RHF-RCCSD-T-F12a energy -461.426615830394 !RHF-RCCSD(T)-F12a energy -461.427597280981 Program statistics: Available memory in ccsd: 1994993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (11 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 52611.43 52511.81 29.69 62.77 1.97 4.59 0.12 0.33 REAL TIME * 66576.67 SEC DISK USED * 234.02 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.42759728 -459.37106573 -459.24711567 -453.44551070 ********************************************************************************************************************************** Variable memory released