Primary working directories : /scratch/8072721 Secondary working directories : /scratch/8072721 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/ts-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 node337.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 1.6433703134 1.8154737984 -0.1446844788 H 2.0402317249 2.0568918348 -1.1335530776 H 0.8799439956 2.5501137735 0.1082079907 H 2.4505802977 1.8864278571 0.5816425534 C 1.0306418378 0.4431321846 -0.1428794207 H 0.5059182098 0.2687443225 1.0431573676 C -0.2139349222 0.2300270713 -0.9831685638 H -0.1629601274 -0.7491770994 -1.4543554652 C -1.4995632773 0.3002070275 -0.1425865771 H -1.6568021292 1.3210604409 0.2184340952 C -2.7151009375 -0.1979565362 -0.8906063412 H -2.5813550205 -1.2396392646 -1.1822609719 H -3.60637186 -0.1189434842 -0.2710841704 H -2.8638691185 0.3951315012 -1.7923517164 O 2.0533692185 -0.4835864949 -0.291880115 O 1.5421001497 -1.8035555093 -0.1953554485 H 1.3707530784 -1.8923033226 0.7520133073 H -0.2631373301 0.9930440803 -1.7641393637 O -1.3321306724 -0.5401907839 0.9916754569 O -0.407488431 0.054876603 1.8394559393 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.00 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.17 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/node337.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:56:19 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.105519825 3.430748278 -0.273414040 2 H 1.00 3.855479205 3.886962250 -2.142104872 3 H 1.00 1.662853163 4.819016636 0.204483468 4 H 1.00 4.630925626 3.564832017 1.099145132 5 C 6.00 1.947630813 0.837398469 -0.270002975 6 H 1.00 0.956046861 0.507853169 1.971281737 7 C 6.00 -0.404278413 0.434688168 -1.857919327 8 H 1.00 -0.307950011 -1.415739542 -2.748333527 9 C 6.00 -2.833763911 0.567309065 -0.269449581 10 H 1.00 -3.130902278 2.496442436 0.412780618 11 C 6.00 -5.130797191 -0.374083639 -1.683002076 12 H 1.00 -4.878054037 -2.342578712 -2.234149453 13 H 1.00 -6.815055143 -0.224770610 -0.512274841 14 H 1.00 -5.411928310 0.746690323 -3.387053875 15 O 8.00 3.880305470 -0.913846036 -0.551573481 16 O 8.00 2.914146950 -3.408225975 -0.369168296 17 H 1.00 2.590347912 -3.575935037 1.421099198 18 H 1.00 -0.497257489 1.876581348 -3.333740255 19 O 8.00 -2.517362142 -1.020812640 1.873995025 20 O 8.00 -0.770041536 0.103701751 3.476067956 Bond lengths in Bohr (Angstrom) 1-2 2.064600611 1-3 2.058388243 1-4 2.056394901 1-5 2.840102433 5-6 2.472892233 ( 1.092539589) ( 1.089252146) ( 1.088197314) ( 1.502917479) ( 1.308598210) 5- 7 2.866204971 5-15 2.623236664 6-20 2.325317417 7- 8 2.055772195 7- 9 2.905722668 ( 1.516730347) ( 1.388157056) ( 1.230504981) ( 1.087867792) ( 1.537642211) 7-18 2.065368845 9-10 2.067676188 9-11 2.856696128 9-19 2.686372164 11-12 2.059761002 ( 1.092946121) ( 1.094167114) ( 1.511698484) ( 1.421566924) ( 1.089978578) 11-13 2.056604359 11-14 2.058873847 15-16 2.681168629 16-17 1.827027599 19-20 2.623794884 ( 1.088308155) ( 1.089509116) ( 1.418813332) ( 0.966821365) ( 1.388452454) Bond angles 1- 5- 6 106.63362690 1- 5- 7 117.52716167 1- 5-15 108.00444091 2- 1- 3 108.40294530 2-1-4 108.67891540 2-1-5 110.54552470 3-1-4 108.72080320 3-1-5 109.25835629 4- 1- 5 111.17130493 5- 6-20 155.13940272 5- 7- 8 109.14610233 5- 7- 9 112.13579012 5- 7-18 109.55579700 5-15-16 110.38273534 6- 5- 7 98.88025814 6- 5-15 107.68254837 6-20-19 100.00259405 7- 5-15 116.82640482 7- 9-10 110.06648402 7- 9-11 112.75282818 7- 9-19 108.10301858 8- 7- 9 108.48391155 8- 7-18 108.72399377 9- 7-18 108.73081596 9-11-12 110.40630100 9-11-13 110.66510142 9-11-14 109.87386611 9-19-20 108.19533480 10- 9-11 110.80399761 10- 9-19 107.77174652 11- 9-19 107.13985347 12-11-13 108.79565409 12-11-14 108.39298968 13-11-14 108.65098404 15-16-17 102.46982298 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 514.53142682 Eigenvalues of metric 1 0.201E+00 0.211E+00 0.225E+00 0.272E+00 0.291E+00 0.341E+00 0.349E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 67.4%) Node minimum: 0.786 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1404418. AND WROTE 164085. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.11 SEC SORT2 READ 1136939. AND WROTE 1274406. INTEGRALS IN 21 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.00 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.45 0.33 REAL TIME * 1.64 SEC DISK USED * 33.74 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.53837744 1388.590831 -0.02894 1.14708 -1.24819 0 start 2 0.000D+00 0.760D-02 -488.62261114 1386.276895 -0.22681 0.70212 -0.50240 1 diag,B 3 0.124D-01 0.246D-02 -488.63600500 1384.988828 -0.19814 0.63738 -0.41294 2 diag,B 4 0.435D-02 0.108D-02 -488.64178216 1384.588854 -0.24768 0.63513 -0.31935 3 diag,B 5 0.277D-02 0.645D-03 -488.64525281 1384.521815 -0.31990 0.65307 -0.27509 4 diag,B 6 0.226D-02 0.459D-03 -488.64804740 1384.474159 -0.42118 0.66042 -0.21388 5 diag,B 7 0.275D-02 0.298D-03 -488.64904471 1384.443091 -0.48804 0.65075 -0.16461 6 fixocc 8 0.150D-02 0.184D-03 -488.64952907 1384.409108 -0.55122 0.64434 -0.12156 7 diag,B 9 0.156D-02 0.816D-04 -488.64957570 1384.420876 -0.56376 0.64329 -0.10925 8 diag,B 10 0.325D-03 0.438D-04 -488.64959623 1384.413716 -0.57306 0.64398 -0.10400 9 orth 11 0.250D-03 0.290D-04 -488.64960573 1384.415373 -0.57476 0.64444 -0.10228 9 diag,B 12 0.101D-03 0.240D-04 -488.64961707 1384.415166 -0.57695 0.64468 -0.10043 9 diag,B 13 0.147D-03 0.195D-04 -488.64962900 1384.415897 -0.57832 0.64452 -0.09906 9 diag,B 14 0.198D-03 0.149D-04 -488.64963909 1384.414214 -0.58129 0.64384 -0.09641 9 diag,B 15 0.266D-03 0.879D-05 -488.64964217 1384.412632 -0.58272 0.64378 -0.09536 9 diag,B 16 0.181D-03 0.392D-05 -488.64964250 1384.412191 -0.58336 0.64394 -0.09523 9 diag,B 17 0.649D-04 0.119D-05 -488.64964251 1384.412331 -0.58354 0.64399 -0.09516 9 diag,B 18 0.113D-04 0.444D-06 -488.64964252 1384.412270 -0.58363 0.64397 -0.09510 9 diag,B 19 0.288D-05 0.173D-06 -488.64964252 1384.412260 -0.58365 0.64396 -0.09509 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.649642516146 Nuclear energy 514.53142682 One-electron energy -1695.38719911 Two-electron energy 692.20612978 Virial quotient -1.00885606 !RHF STATE 1.1 Dipole moment -0.58364887 0.64396023 -0.09509309 Dipole moment /Debye -1.48339029 1.63667645 -0.24168670 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.343022 -20.340057 -20.320372 -20.316558 -11.122678 -11.090702 -11.059521 -11.055803 -11.053262 -1.434655 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.414313 -1.159034 -1.135604 -1.020796 -0.961848 -0.915626 -0.786223 -0.749474 -0.660915 -0.634064 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.609770 -0.578469 -0.567890 -0.558188 -0.545402 -0.529652 -0.515265 -0.501348 -0.482877 -0.467285 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.451063 -0.429529 -0.419859 -0.388394 -0.360453 -0.329075 -0.356850 0.459956 0.464989 HOMO 37.1 -0.356850 = -9.7104eV LUMO 38.1 0.459956 = 12.5160eV LUMO-HOMO 0.816806 = 22.2264eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.59 0.14 0.33 REAL TIME * 2.06 SEC DISK USED * 98.14 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 3.105519825 3.430748278 -0.273414040 2 H 1.00 3.855479205 3.886962250 -2.142104872 3 H 1.00 1.662853163 4.819016636 0.204483468 4 H 1.00 4.630925626 3.564832017 1.099145132 5 C 6.00 1.947630813 0.837398469 -0.270002975 6 H 1.00 0.956046861 0.507853169 1.971281737 7 C 6.00 -0.404278413 0.434688168 -1.857919327 8 H 1.00 -0.307950011 -1.415739542 -2.748333527 9 C 6.00 -2.833763911 0.567309065 -0.269449581 10 H 1.00 -3.130902278 2.496442436 0.412780618 11 C 6.00 -5.130797191 -0.374083639 -1.683002076 12 H 1.00 -4.878054037 -2.342578712 -2.234149453 13 H 1.00 -6.815055143 -0.224770610 -0.512274841 14 H 1.00 -5.411928310 0.746690323 -3.387053875 15 O 8.00 3.880305470 -0.913846036 -0.551573481 16 O 8.00 2.914146950 -3.408225975 -0.369168296 17 H 1.00 2.590347912 -3.575935037 1.421099198 18 H 1.00 -0.497257489 1.876581348 -3.333740255 19 O 8.00 -2.517362142 -1.020812640 1.873995025 20 O 8.00 -0.770041536 0.103701751 3.476067956 Bond lengths in Bohr (Angstrom) 1-2 2.064600611 1-3 2.058388243 1-4 2.056394901 1-5 2.840102433 5-6 2.472892233 ( 1.092539589) ( 1.089252146) ( 1.088197314) ( 1.502917479) ( 1.308598210) 5- 7 2.866204971 5-15 2.623236664 6-20 2.325317417 7- 8 2.055772195 7- 9 2.905722668 ( 1.516730347) ( 1.388157056) ( 1.230504981) ( 1.087867792) ( 1.537642211) 7-18 2.065368845 9-10 2.067676188 9-11 2.856696128 9-19 2.686372164 11-12 2.059761002 ( 1.092946121) ( 1.094167114) ( 1.511698484) ( 1.421566924) ( 1.089978578) 11-13 2.056604359 11-14 2.058873847 15-16 2.681168629 16-17 1.827027599 19-20 2.623794884 ( 1.088308155) ( 1.089509116) ( 1.418813332) ( 0.966821365) ( 1.388452454) Bond angles 1- 5- 6 106.63362690 1- 5- 7 117.52716167 1- 5-15 108.00444091 2- 1- 3 108.40294530 2-1-4 108.67891540 2-1-5 110.54552470 3-1-4 108.72080320 3-1-5 109.25835629 4- 1- 5 111.17130493 5- 6-20 155.13940272 5- 7- 8 109.14610233 5- 7- 9 112.13579012 5- 7-18 109.55579700 5-15-16 110.38273534 6- 5- 7 98.88025814 6- 5-15 107.68254837 6-20-19 100.00259405 7- 5-15 116.82640482 7- 9-10 110.06648402 7- 9-11 112.75282818 7- 9-19 108.10301858 8- 7- 9 108.48391155 8- 7-18 108.72399377 9- 7-18 108.73081596 9-11-12 110.40630100 9-11-13 110.66510142 9-11-14 109.87386611 9-19-20 108.19533480 10- 9-11 110.80399761 10- 9-19 107.77174652 11- 9-19 107.13985347 12-11-13 108.79565409 12-11-14 108.39298968 13-11-14 108.65098404 15-16-17 102.46982298 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 514.53142682 Eigenvalues of metric 1 0.172E-02 0.275E-02 0.368E-02 0.642E-02 0.731E-02 0.106E-01 0.110E-01 0.128E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 474.481 MB (compressed) written to integral file ( 44.1%) Node minimum: 52.167 MB, node maximum: 89.129 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 134554621. AND WROTE 17050743. INTEGRALS IN 50 RECORDS. CPU TIME: 1.48 SEC, REAL TIME: 1.98 SEC SORT2 READ 118711438. AND WROTE 135655156. INTEGRALS IN 1393 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.39 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.19 3.60 0.14 0.33 REAL TIME * 6.47 SEC DISK USED * 2.00 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 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> = 0.999666 <11.1|11.1> = 0.999657 <12.1|12.1> = 0.999619 <13.1|13.1> = 0.999602 <14.1|14.1> = 0.999768 <15.1|15.1> = 0.999803 <16.1|16.1> = 0.999825 <17.1|17.1> = 0.999423 <18.1|18.1> = 0.999230 <19.1|19.1> = 0.998719 <20.1|20.1> = 0.998153 <21.1|21.1> = 0.998191 <22.1|22.1> = 0.998274 <23.1|23.1> = 0.998318 <24.1|24.1> = 0.998296 <25.1|25.1> = 0.998509 <26.1|26.1> = 0.998638 <27.1|27.1> = 0.998763 <28.1|28.1> = 0.998545 <29.1|29.1> = 0.997688 <30.1|30.1> = 0.998093 <31.1|31.1> = 0.998415 <32.1|32.1> = 0.997447 <33.1|33.1> = 0.997174 <34.1|34.1> = 0.996140 <35.1|35.1> = 0.995889 <36.1|36.1> = 0.996212 <37.1|37.1> = 0.996224 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.29533819 1391.411499 -0.60633 0.68216 -0.13706 0 start 2 0.000D+00 0.126D-01 -494.85555652 1379.806344 -0.53496 0.55705 -0.13852 1 diag,B 3 0.208D-01 0.278D-02 -494.90540730 1380.818674 -0.57763 0.77649 -0.28206 2 diag,B 4 0.638D-02 0.102D-02 -494.91481928 1380.305607 -0.58666 0.77297 -0.28610 3 diag,B 5 0.240D-02 0.375D-03 -494.91730105 1380.317252 -0.57118 0.80586 -0.34895 4 diag,B 6 0.106D-02 0.173D-03 -494.91812589 1380.376648 -0.55093 0.81468 -0.37707 5 diag,B 7 0.519D-03 0.935D-04 -494.91855892 1380.367737 -0.52479 0.81680 -0.40756 6 diag,B 8 0.232D-03 0.830D-04 -494.91903722 1380.380664 -0.48777 0.82206 -0.44053 7 orth 9 0.276D-03 0.675D-04 -494.91972624 1380.400531 -0.41551 0.83066 -0.50221 8 diag,B 10 0.508D-03 0.479D-04 -494.92021638 1380.410694 -0.32952 0.84256 -0.56891 9 diag,B 11 0.591D-03 0.291D-04 -494.92034171 1380.419715 -0.29055 0.84822 -0.59670 9 diag,B 12 0.280D-03 0.169D-04 -494.92039543 1380.426100 -0.25415 0.85338 -0.62260 9 diag,B 13 0.261D-03 0.866D-05 -494.92039990 1380.429649 -0.24946 0.85407 -0.62539 9 diag,B 14 0.460D-04 0.509D-05 -494.92040123 1380.429757 -0.24497 0.85464 -0.62874 9 diag,B 15 0.346D-04 0.227D-05 -494.92040160 1380.430669 -0.24414 0.85470 -0.62930 9 diag,B 16 0.118D-04 0.131D-05 -494.92040170 1380.430485 -0.24394 0.85468 -0.62942 9 diag,B 17 0.480D-05 0.802D-06 -494.92040174 1380.430421 -0.24400 0.85464 -0.62931 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.920401743572 Nuclear energy 514.53142682 One-electron energy -1699.66703889 Two-electron energy 690.21521032 Virial quotient -1.00031009 !RHF STATE 1.1 Dipole moment -0.24400205 0.85464432 -0.62931487 Dipole moment /Debye -0.62015072 2.17214691 -1.59945408 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.642756 -20.635340 -20.623977 -20.618516 -11.319781 -11.299055 -11.248661 -11.244746 -11.235682 -1.511620 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.490610 -1.252972 -1.193524 -1.080404 -1.014032 -0.962604 -0.837520 -0.817380 -0.730850 -0.719450 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.688204 -0.657483 -0.647424 -0.631224 -0.605488 -0.581331 -0.565625 -0.559876 -0.550846 -0.538508 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522189 -0.510084 -0.503687 -0.488957 -0.466088 -0.427655 -0.388288 0.172112 0.186700 HOMO 37.1 -0.388288 = -10.5658eV LUMO 38.1 0.172112 = 4.6834eV LUMO-HOMO 0.560400 = 15.2493eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.35 3.16 3.60 0.14 0.33 REAL TIME * 9.91 SEC DISK USED * 2.05 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.105519825 3.430748278 -0.273414040 2 H 1.00 3.855479205 3.886962250 -2.142104872 3 H 1.00 1.662853163 4.819016636 0.204483468 4 H 1.00 4.630925626 3.564832017 1.099145132 5 C 6.00 1.947630813 0.837398469 -0.270002975 6 H 1.00 0.956046861 0.507853169 1.971281737 7 C 6.00 -0.404278413 0.434688168 -1.857919327 8 H 1.00 -0.307950011 -1.415739542 -2.748333527 9 C 6.00 -2.833763911 0.567309065 -0.269449581 10 H 1.00 -3.130902278 2.496442436 0.412780618 11 C 6.00 -5.130797191 -0.374083639 -1.683002076 12 H 1.00 -4.878054037 -2.342578712 -2.234149453 13 H 1.00 -6.815055143 -0.224770610 -0.512274841 14 H 1.00 -5.411928310 0.746690323 -3.387053875 15 O 8.00 3.880305470 -0.913846036 -0.551573481 16 O 8.00 2.914146950 -3.408225975 -0.369168296 17 H 1.00 2.590347912 -3.575935037 1.421099198 18 H 1.00 -0.497257489 1.876581348 -3.333740255 19 O 8.00 -2.517362142 -1.020812640 1.873995025 20 O 8.00 -0.770041536 0.103701751 3.476067956 Bond lengths in Bohr (Angstrom) 1-2 2.064600611 1-3 2.058388243 1-4 2.056394901 1-5 2.840102433 5-6 2.472892233 ( 1.092539589) ( 1.089252146) ( 1.088197314) ( 1.502917479) ( 1.308598210) 5- 7 2.866204971 5-15 2.623236664 6-20 2.325317417 7- 8 2.055772195 7- 9 2.905722668 ( 1.516730347) ( 1.388157056) ( 1.230504981) ( 1.087867792) ( 1.537642211) 7-18 2.065368845 9-10 2.067676188 9-11 2.856696128 9-19 2.686372164 11-12 2.059761002 ( 1.092946121) ( 1.094167114) ( 1.511698484) ( 1.421566924) ( 1.089978578) 11-13 2.056604359 11-14 2.058873847 15-16 2.681168629 16-17 1.827027599 19-20 2.623794884 ( 1.088308155) ( 1.089509116) ( 1.418813332) ( 0.966821365) ( 1.388452454) Bond angles 1- 5- 6 106.63362690 1- 5- 7 117.52716167 1- 5-15 108.00444091 2- 1- 3 108.40294530 2-1-4 108.67891540 2-1-5 110.54552470 3-1-4 108.72080320 3-1-5 109.25835629 4- 1- 5 111.17130493 5- 6-20 155.13940272 5- 7- 8 109.14610233 5- 7- 9 112.13579012 5- 7-18 109.55579700 5-15-16 110.38273534 6- 5- 7 98.88025814 6- 5-15 107.68254837 6-20-19 100.00259405 7- 5-15 116.82640482 7- 9-10 110.06648402 7- 9-11 112.75282818 7- 9-19 108.10301858 8- 7- 9 108.48391155 8- 7-18 108.72399377 9- 7-18 108.73081596 9-11-12 110.40630100 9-11-13 110.66510142 9-11-14 109.87386611 9-19-20 108.19533480 10- 9-11 110.80399761 10- 9-19 107.77174652 11- 9-19 107.13985347 12-11-13 108.79565409 12-11-14 108.39298968 13-11-14 108.65098404 15-16-17 102.46982298 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 514.53142682 Eigenvalues of metric 1 0.393E-04 0.725E-04 0.118E-03 0.180E-03 0.233E-03 0.268E-03 0.342E-03 0.399E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9043.182 MB (compressed) written to integral file ( 44.6%) Node minimum: 1263.534 MB, node maximum: 1352.139 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2532470463. AND WROTE 294680956. INTEGRALS IN 847 RECORDS. CPU TIME: 26.33 SEC, REAL TIME: 34.54 SEC SORT2 READ 2048968386. AND WROTE 2330089245. INTEGRALS IN 33817 RECORDS. CPU TIME: 4.14 SEC, REAL TIME: 6.34 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 48.10 40.75 3.16 3.60 0.14 0.33 REAL TIME * 61.99 SEC DISK USED * 33.58 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999960 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999945 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999936 <18.1|18.1> = 0.999931 <19.1|19.1> = 0.999902 <20.1|20.1> = 0.999911 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999892 <23.1|23.1> = 0.999890 <24.1|24.1> = 0.999889 <25.1|25.1> = 0.999914 <26.1|26.1> = 0.999917 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999888 <29.1|29.1> = 0.999917 <30.1|30.1> = 0.999896 <31.1|31.1> = 0.999870 <32.1|32.1> = 0.999890 <33.1|33.1> = 0.999856 <34.1|34.1> = 0.999856 <35.1|35.1> = 0.999839 <36.1|36.1> = 0.999827 <37.1|37.1> = 0.999848 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 -495.00203550 1380.440519 -0.24423 0.85533 -0.63183 0 start 2 0.000D+00 0.301D-02 -495.05369587 1381.012562 -0.23957 0.83638 -0.63557 1 diag,B 3 0.843D-02 0.482D-03 -495.05723236 1380.599140 -0.24134 0.84994 -0.64269 2 diag,B 4 0.219D-02 0.112D-03 -495.05764941 1380.545681 -0.24627 0.87088 -0.65845 3 diag,B 5 0.574D-03 0.343D-04 -495.05769950 1380.470051 -0.24716 0.87932 -0.66797 4 diag,B 6 0.163D-03 0.132D-04 -495.05770904 1380.473208 -0.24632 0.88367 -0.67258 5 diag,B 7 0.615D-04 0.704D-05 -495.05771395 1380.473757 -0.24426 0.88490 -0.67624 6 diag,B 8 0.242D-04 0.605D-05 -495.05771851 1380.474428 -0.24151 0.88584 -0.67906 7 orth 9 0.158D-04 0.505D-05 -495.05772672 1380.476400 -0.23478 0.88712 -0.68498 8 diag,B 10 0.281D-04 0.398D-05 -495.05773561 1380.477593 -0.22274 0.88902 -0.69471 9 diag,B 11 0.470D-04 0.203D-05 -495.05773758 1380.478256 -0.21620 0.89002 -0.69979 9 diag,B 12 0.249D-04 0.978D-06 -495.05773784 1380.478626 -0.21353 0.89034 -0.70171 9 diag,B 13 0.104D-04 0.463D-06 -495.05773787 1380.478703 -0.21334 0.89032 -0.70177 9 diag,B 14 0.182D-05 0.282D-06 -495.05773788 1380.478700 -0.21328 0.89031 -0.70179 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.057737877838 Nuclear energy 514.53142682 One-electron energy -1699.82851453 Two-electron energy 690.23934984 Virial quotient -1.00110752 !RHF STATE 1.1 Dipole moment -0.21328468 0.89030956 -0.70178788 Dipole moment /Debye -0.54208008 2.26279298 -1.78365003 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.648208 -20.637603 -20.622635 -20.619670 -11.323949 -11.298425 -11.243809 -11.242920 -11.229038 -1.513547 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488290 -1.255377 -1.192117 -1.081008 -1.014419 -0.962983 -0.838955 -0.819399 -0.734679 -0.722064 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.691512 -0.661459 -0.650479 -0.633425 -0.608108 -0.583384 -0.569088 -0.563114 -0.552526 -0.541447 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526030 -0.513009 -0.507708 -0.490683 -0.469316 -0.429743 -0.389558 0.043009 0.048346 HOMO 37.1 -0.389558 = -10.6004eV LUMO 38.1 0.043009 = 1.1703eV LUMO-HOMO 0.432567 = 11.7707eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 96.78 48.68 40.75 3.16 3.60 0.14 0.33 REAL TIME * 113.59 SEC DISK USED * 33.74 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 212.58 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.09 sec Construction of ABS: Pseudo-inverse stability 1.69E-10 Smallest eigenvalue of S 2.60E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.75E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.60E-05 (threshold= 2.60E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.77E-10 Smallest eigenvalue of S 1.56E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.56E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.56E-06 (threshold= 1.56E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.76 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.49 sec TOTAL ALPHA BETA Singles Contributions MO -0.006893784 -0.003406392 -0.003487392 Singles Contributions CABS -0.021812704 -0.011118713 -0.010693992 Pure DF-RHF relaxation -0.021682689 CPU time for singles 6.23 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 198.03 sec CPU time for F12 matrices 114.23 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 1.50322548 -2.04545029 -497.12487086 -2.0671E+00 4.98E-01 5.38 1 1 1 0 0 2 1.50232462 -2.04368241 -497.12310297 1.7679E-03 1.45E-04 33.09 0 0 0 1 1 3 1.50266390 -2.04403339 -497.12345395 -3.5098E-04 6.64E-07 64.52 0 0 0 2 2 4 1.50266970 -2.04403462 -497.12345519 -1.2369E-06 2.50E-09 99.25 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50585800 -2.05438096 -497.13380153 -1.0348E-02 4.66E-04 130.62 1 1 1 1 1 6 1.50585505 -2.05438115 -497.13380172 -1.8522E-07 1.50E-08 165.77 1 1 1 2 2 7 1.50585528 -2.05438110 -497.13380167 4.3513E-08 1.58E-11 204.62 1 1 1 3 3 CPU time for iterative RMP2-F12 204.62 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350011627 -0.304983231 -0.023606565 -0.021421831 RMP2-F12/3*C(FIX) -0.339665145 -0.297653580 -0.022043345 -0.019968220 RMP2-F12/3*C(DX) -0.344230732 -0.302113745 -0.022103506 -0.020013482 RMP2-F12/3*C(FIX,DX) -0.379811410 -0.336264621 -0.022875802 -0.020670986 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.697475694 -1.263239585 -0.217901565 -0.216334543 RMP2-F12/3C(FIX) -2.047487321 -1.568222816 -0.241508130 -0.237756374 RMP2-F12/3*C(FIX) -2.037140839 -1.560893165 -0.239944911 -0.236302763 RMP2-F12/3*C(DX) -2.041706426 -1.565353330 -0.240005071 -0.236348025 RMP2-F12/3*C(FIX,DX) -2.077287104 -1.599504207 -0.240777368 -0.237005530 Reference energy -495.057737877840 CABS relaxation correction to RHF -0.021682689411 New reference energy -495.079420567251 RMP2-F12 singles (MO) energy -0.006893783904 RMP2-F12 pair energy -2.047487320750 RMP2-F12 correlation energy -2.054381104655 RMP2-F12/3C(FIX) energy -497.133801671905 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49710150 -1.69860480 -496.75634267 -1.69860480 -0.00539988 0.37D-04 0.20D-02 1 1 805.22 2 1.50194219 -1.70439380 -496.76213168 -0.00578900 -0.00000704 0.40D-06 0.32D-05 2 2 848.94 3 1.50206359 -1.70446962 -496.76220750 -0.00007582 -0.00000003 0.11D-07 0.12D-07 3 3 904.17 4 1.50206462 -1.70446908 -496.76220696 0.00000054 0.00000000 0.38D-09 0.37D-10 4 4 941.62 Norm of t1 vector: 0.05933654 S-energy: -0.00587949 T1 diagnostic: 0.00028417 Norm of t2 vector: 0.70607634 P-energy: -1.69858960 Alpha-Beta: -1.26517184 Alpha-Alpha: -0.21776591 Beta-Beta: -0.21565185 Spin contamination 0.00000000 Reference energy -495.079420567249 RHF-RMP2 correlation energy -1.704469082839 !RHF-RMP2 energy -496.783889650087 (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 1.48319966 -1.65866499 -496.71640287 -1.65866499 -0.04915619 0.95D-02 0.86D-02 0 0 1908.24 2 1.52060707 -1.70020523 -496.75794311 -0.04154024 -0.00444865 0.44D-03 0.14D-02 1 1 2809.60 3 1.53588434 -1.70757912 -496.76531699 -0.00737388 -0.00075988 0.44D-03 0.12D-03 2 2 3730.06 4 1.54595116 -1.71323615 -496.77097403 -0.00565704 -0.00011123 0.62D-04 0.23D-04 3 3 4702.46 5 1.54977493 -1.71373823 -496.77147611 -0.00050208 -0.00003369 0.37D-04 0.27D-05 4 4 6152.11 6 1.55180567 -1.71389079 -496.77162867 -0.00015255 -0.00001117 0.10D-04 0.16D-05 5 5 7153.30 7 1.55354233 -1.71407482 -496.77181270 -0.00018403 -0.00000303 0.32D-05 0.35D-06 6 6 8121.40 8 1.55408994 -1.71407218 -496.77181006 0.00000264 -0.00000129 0.13D-05 0.17D-06 6 2 9125.67 9 1.55451911 -1.71412430 -496.77186218 -0.00005212 -0.00000055 0.56D-06 0.62D-07 6 1 10152.94 10 1.55471937 -1.71413102 -496.77186890 -0.00000671 -0.00000018 0.17D-06 0.24D-07 6 3 11188.18 11 1.55485491 -1.71413320 -496.77187108 -0.00000218 -0.00000005 0.38D-07 0.78D-08 6 4 12130.02 12 1.55486935 -1.71412828 -496.77186616 0.00000491 -0.00000001 0.78D-08 0.23D-08 6 5 13173.12 13 1.55488527 -1.71412422 -496.77186209 0.00000407 0.00000000 0.21D-08 0.61D-09 6 6 14184.06 14 1.55486819 -1.71412206 -496.77185993 0.00000216 0.00000000 0.35D-09 0.11D-09 6 1 15187.16 15 1.55486747 -1.71412169 -496.77185957 0.00000037 0.00000000 0.77D-10 0.20D-10 6 2 16074.63 Norm of t1 vector: 0.17729220 S-energy: -0.00587512 T1 diagnostic: 0.01589613 D1 diagnostic: 0.07846054 Norm of t2 vector: 0.72348804 P-energy: -1.70824657 Alpha-Beta: -1.32148477 Alpha-Alpha: -0.19419095 Beta-Beta: -0.19257086 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 -0.05681554 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.057737877838 CABS relaxation correction to RHF -0.021682689411 New reference energy -495.079420567249 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005875117418 RCCSD-F12a pair energy -2.046608664902 RCCSD-F12a correlation energy -2.052483782320 Triples (T) contribution -0.073463510242 Total correlation energy -2.125947292562 RHF-RCCSD-F12a energy -497.131904349569 RHF-RCCSD[T]-F12a energy -497.208648854439 RHF-RCCSD-T-F12a energy -497.204061177299 !RHF-RCCSD(T)-F12a energy -497.205367859811 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 36560.35 36463.57 48.68 40.75 3.16 3.60 0.14 0.33 REAL TIME * 40541.10 SEC DISK USED * 144.29 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.20536786 -495.05773788 -494.92040174 -488.64964252 ********************************************************************************************************************************** Variable memory released