Primary working directories : /scratch/9144722 Secondary working directories : /scratch/9144722 Wavefunction directory : /groups/kemi/otkjaer/research/sar/c5t/oh/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/sar/c5t/oh/irc-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 /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 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -2.1593959365 -0.1235763774 1.1296491384 H -2.1886246845 -0.9741462527 1.8115847987 H -1.9891464286 0.7808556154 1.7100535826 H -3.1243549452 -0.0439274507 0.6300461706 C -1.0484260117 -0.3173736064 0.1101369318 C 0.3111669139 -0.5361594048 0.8078466247 H 0.4148887197 -1.6147807399 0.9994970102 H 0.2983798653 -0.0620544322 1.7908606126 C 1.5250710095 -0.0274973705 0.0792098677 H 0.3305716147 1.8954380909 0.0395675251 C 2.8546054677 -0.182075781 0.7239259124 H 3.2000676373 -1.2241765078 0.6796035838 H 3.6016124175 0.4312484644 0.2210959836 H 2.8114350376 0.1050769712 1.7740894917 C -1.3855807012 -1.4594417909 -0.8427433127 H -0.566169806 -1.6763434251 -1.5269516592 H -1.5868785409 -2.3603304378 -0.2645157919 H -2.2755194532 -1.2149590936 -1.4212574846 O -0.9788106285 0.8220157265 -0.7726794618 O -0.6340169507 1.9883338809 -0.0393113362 O 1.578259288 -0.1243467196 -1.2824360916 H 0.7155781158 0.1295676412 -1.632151096 } 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= 0.43 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: 12-Mar-18 TIME: 10:39:05 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2327000000 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 -4.080666929 -0.233525510 2.134727496 2 H 1.00 -4.135901258 -1.840869630 3.423399133 3 H 1.00 -3.758941985 1.475603261 3.231532941 4 H 1.00 -5.904175184 -0.083010851 1.190614713 5 C 6.00 -1.981238031 -0.599749197 0.208128638 6 C 6.00 0.588020248 -1.013194438 1.526608877 7 H 1.00 0.784026055 -3.051493361 1.888775618 8 H 1.00 0.563856229 -0.117265882 3.384236097 9 C 6.00 2.881966539 -0.051962500 0.149684957 10 H 1.00 0.624689819 3.581858891 0.074771786 11 C 6.00 5.394422547 -0.344073361 1.368021714 12 H 1.00 6.047251437 -2.313358336 1.284264651 13 H 1.00 6.806061101 0.814941492 0.417810858 14 H 1.00 5.312842257 0.198566698 3.352543272 15 C 6.00 -2.618368058 -2.757945290 -1.592554060 16 H 1.00 -1.069905877 -3.167829976 -2.885520452 17 H 1.00 -2.998765846 -4.460378107 -0.499862404 18 H 1.00 -4.300108573 -2.295939948 -2.685787408 19 O 8.00 -1.849684022 1.553384599 -1.460152570 20 O 8.00 -1.198118400 3.757406493 -0.074287659 21 O 8.00 2.982477819 -0.234981245 -2.423452994 22 H 1.00 1.352246665 0.244847357 -3.084318577 Bond lengths in Bohr (Angstrom) 1-2 2.060893141 1-3 2.056115337 1-4 2.058928353 1-5 2.872891339 5-6 2.917261595 ( 1.090577681) ( 1.088049375) ( 1.089537960) ( 1.520268621) ( 1.543748349) 5-15 2.882048442 5-19 2.726986210 6- 7 2.079482033 6- 8 2.062535034 6- 9 2.842899208 ( 1.525114351) ( 1.443058952) ( 1.100414498) ( 1.091446533) ( 1.504397468) 9-11 2.807509288 9-21 2.581595881 10-20 1.837298419 11-12 2.076363195 11-13 2.058868502 ( 1.485669929) ( 1.366121703) ( 0.972256449) ( 1.098764080) ( 1.089506287) 11-14 2.058989896 15-16 2.058519534 15-17 2.058386511 15-18 2.058363245 19-20 2.683816652 ( 1.089570527) ( 1.089321622) ( 1.089251229) ( 1.089238917) ( 1.420214605) 21-22 1.823357459 ( 0.964879211) Bond angles 1- 5- 6 111.01269068 1- 5-15 110.66494968 1- 5-19 110.17340235 2- 1- 3 108.59910482 2-1-4 108.66329458 2-1-5 109.84622111 3-1-4 108.80928596 3-1-5 110.44735511 4-1-5 110.42780967 5-6-7 107.49628283 5-6-8 109.58329252 5-6-9 116.34836201 5-15-16 112.03972788 5-15-17 109.17951897 5-15-18 110.14384286 5-19-20 110.13422333 6- 5-15 111.77412958 6- 5-19 110.23715248 6- 9-11 118.47279787 6- 9-21 119.35350474 7- 6- 8 105.66571633 7- 6- 9 109.85966041 8- 6- 9 107.38564199 9-11-12 111.25642824 9-11-13 110.77688687 9-11-14 110.81690693 9-21-22 107.92614153 10-20-19 101.78789653 11- 9-21 112.97418964 12-11-13 107.44071049 12-11-14 107.53524488 13-11-14 108.88286661 15- 5-19 102.69116836 16-15-17 107.92421107 16-15-18 109.00679814 17-15-18 108.45693015 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 517.21193838 Eigenvalues of metric 1 0.203E+00 0.212E+00 0.223E+00 0.226E+00 0.298E+00 0.305E+00 0.341E+00 0.352E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.437 MB (compressed) written to integral file ( 70.3%) Node minimum: 1.049 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1604177. AND WROTE 185305. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.10 SEC SORT2 READ 1336152. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.07 SEC Node minimum: 208498. Node maximum: 209965. 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 * 0.53 0.41 REAL TIME * 1.79 SEC DISK USED * 34.57 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 -453.35921732 1364.846695 0.03413 -0.97473 1.13367 0 start 2 0.000D+00 0.781D-02 -453.44190146 1360.430469 0.00384 -0.65295 0.62299 1 diag,B 3 0.122D-01 0.216D-02 -453.45134491 1359.135485 -0.03508 -0.53173 0.56107 2 diag,B 4 0.398D-02 0.674D-03 -453.45274921 1358.921650 -0.04175 -0.50864 0.56438 3 diag,B 5 0.154D-02 0.239D-03 -453.45306558 1358.944533 -0.04056 -0.50787 0.58044 4 diag,B 6 0.674D-03 0.106D-03 -453.45314996 1358.943559 -0.03977 -0.50668 0.58740 5 diag,B 7 0.437D-03 0.329D-04 -453.45315781 1358.943430 -0.03979 -0.50651 0.58912 6 fixocc 8 0.137D-03 0.103D-04 -453.45315845 1358.945160 -0.03966 -0.50678 0.58970 7 diag,B 9 0.436D-04 0.240D-05 -453.45315848 1358.945316 -0.03963 -0.50685 0.58970 8 diag,B 10 0.622D-05 0.950D-06 -453.45315849 1358.945261 -0.03963 -0.50686 0.58971 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.453158488546 Nuclear energy 517.21193838 One-electron energy -1650.13772736 Two-electron energy 679.47263049 Virial quotient -1.00827548 !RHF STATE 1.1 Dipole moment -0.03962702 -0.50686118 0.58970850 Dipole moment /Debye -0.10071524 -1.28822825 1.49879132 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.314633 -20.313531 -20.270353 -11.117945 -11.055128 -11.052231 -11.046020 -11.043994 -11.043152 -1.412898 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.310905 -1.159539 -1.028970 -0.976806 -0.915073 -0.909712 -0.743835 -0.712265 -0.650733 -0.613991 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.603312 -0.582409 -0.571437 -0.539557 -0.531469 -0.524512 -0.501978 -0.499220 -0.490147 -0.482372 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.468394 -0.444600 -0.419518 -0.396606 -0.368641 -0.342476 -0.275709 0.454358 0.528239 HOMO 37.1 -0.275709 = -7.5024eV LUMO 38.1 0.454358 = 12.3637eV LUMO-HOMO 0.730067 = 19.8661eV ********************************************************************************************************************************** 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 * 0.66 0.12 0.41 REAL TIME * 2.34 SEC DISK USED * 136.36 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 -4.080666929 -0.233525510 2.134727496 2 H 1.00 -4.135901258 -1.840869630 3.423399133 3 H 1.00 -3.758941985 1.475603261 3.231532941 4 H 1.00 -5.904175184 -0.083010851 1.190614713 5 C 6.00 -1.981238031 -0.599749197 0.208128638 6 C 6.00 0.588020248 -1.013194438 1.526608877 7 H 1.00 0.784026055 -3.051493361 1.888775618 8 H 1.00 0.563856229 -0.117265882 3.384236097 9 C 6.00 2.881966539 -0.051962500 0.149684957 10 H 1.00 0.624689819 3.581858891 0.074771786 11 C 6.00 5.394422547 -0.344073361 1.368021714 12 H 1.00 6.047251437 -2.313358336 1.284264651 13 H 1.00 6.806061101 0.814941492 0.417810858 14 H 1.00 5.312842257 0.198566698 3.352543272 15 C 6.00 -2.618368058 -2.757945290 -1.592554060 16 H 1.00 -1.069905877 -3.167829976 -2.885520452 17 H 1.00 -2.998765846 -4.460378107 -0.499862404 18 H 1.00 -4.300108573 -2.295939948 -2.685787408 19 O 8.00 -1.849684022 1.553384599 -1.460152570 20 O 8.00 -1.198118400 3.757406493 -0.074287659 21 O 8.00 2.982477819 -0.234981245 -2.423452994 22 H 1.00 1.352246665 0.244847357 -3.084318577 Bond lengths in Bohr (Angstrom) 1-2 2.060893141 1-3 2.056115337 1-4 2.058928353 1-5 2.872891339 5-6 2.917261595 ( 1.090577681) ( 1.088049375) ( 1.089537960) ( 1.520268621) ( 1.543748349) 5-15 2.882048442 5-19 2.726986210 6- 7 2.079482033 6- 8 2.062535034 6- 9 2.842899208 ( 1.525114351) ( 1.443058952) ( 1.100414498) ( 1.091446533) ( 1.504397468) 9-11 2.807509288 9-21 2.581595881 10-20 1.837298419 11-12 2.076363195 11-13 2.058868502 ( 1.485669929) ( 1.366121703) ( 0.972256449) ( 1.098764080) ( 1.089506287) 11-14 2.058989896 15-16 2.058519534 15-17 2.058386511 15-18 2.058363245 19-20 2.683816652 ( 1.089570527) ( 1.089321622) ( 1.089251229) ( 1.089238917) ( 1.420214605) 21-22 1.823357459 ( 0.964879211) Bond angles 1- 5- 6 111.01269068 1- 5-15 110.66494968 1- 5-19 110.17340235 2- 1- 3 108.59910482 2-1-4 108.66329458 2-1-5 109.84622111 3-1-4 108.80928596 3-1-5 110.44735511 4-1-5 110.42780967 5-6-7 107.49628283 5-6-8 109.58329252 5-6-9 116.34836201 5-15-16 112.03972788 5-15-17 109.17951897 5-15-18 110.14384286 5-19-20 110.13422333 6- 5-15 111.77412958 6- 5-19 110.23715248 6- 9-11 118.47279787 6- 9-21 119.35350474 7- 6- 8 105.66571633 7- 6- 9 109.85966041 8- 6- 9 107.38564199 9-11-12 111.25642824 9-11-13 110.77688687 9-11-14 110.81690693 9-21-22 107.92614153 10-20-19 101.78789653 11- 9-21 112.97418964 12-11-13 107.44071049 12-11-14 107.53524488 13-11-14 108.88286661 15- 5-19 102.69116836 16-15-17 107.92421107 16-15-18 109.00679814 17-15-18 108.45693015 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 517.21193838 Eigenvalues of metric 1 0.158E-02 0.279E-02 0.296E-02 0.404E-02 0.611E-02 0.679E-02 0.899E-02 0.120E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 594.805 MB (compressed) written to integral file ( 44.7%) Node minimum: 82.051 MB, node maximum: 88.867 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 166399591. AND WROTE 21330602. INTEGRALS IN 62 RECORDS. CPU TIME: 3.15 SEC, REAL TIME: 4.04 SEC SORT2 READ 148345978. AND WROTE 168113616. INTEGRALS IN 2219 RECORDS. CPU TIME: 0.33 SEC, REAL TIME: 0.60 SEC Node minimum: 24008373. Node maximum: 24024090. 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 * 6.64 5.98 0.12 0.41 REAL TIME * 9.74 SEC DISK USED * 2.46 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> = 0.999840 < 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> = 0.999679 <11.1|11.1> = 0.999767 <12.1|12.1> = 0.999679 <13.1|13.1> = 0.999815 <14.1|14.1> = 0.999815 <15.1|15.1> = 0.999868 <16.1|16.1> = 0.999829 <17.1|17.1> = 0.999385 <18.1|18.1> = 0.999136 <19.1|19.1> = 0.998579 <20.1|20.1> = 0.998709 <21.1|21.1> = 0.999048 <22.1|22.1> = 0.998721 <23.1|23.1> = 0.998969 <24.1|24.1> = 0.999085 <25.1|25.1> = 0.999287 <26.1|26.1> = 0.999243 <27.1|27.1> = 0.999456 <28.1|28.1> = 0.999112 <29.1|29.1> = 0.997933 <30.1|30.1> = 0.998176 <31.1|31.1> = 0.998718 <32.1|32.1> = 0.996784 <33.1|33.1> = 0.997935 <34.1|34.1> = 0.996922 <35.1|35.1> = 0.996239 <36.1|36.1> = 0.996675 <37.1|37.1> = 0.998085 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 -458.64514410 1364.510906 -0.03444 -0.52880 0.63262 0 start 2 0.000D+00 0.116D-01 -459.18304510 1354.982151 -0.03306 -0.47594 0.49153 1 diag,B 3 0.202D-01 0.271D-02 -459.23634520 1355.847940 -0.00296 -0.60866 0.71557 2 diag,B 4 0.636D-02 0.100D-02 -459.24622777 1355.226045 0.00914 -0.62764 0.71439 3 diag,B 5 0.240D-02 0.382D-03 -459.24849717 1355.253553 0.01299 -0.65216 0.75423 4 diag,B 6 0.115D-02 0.128D-03 -459.24879356 1355.285481 0.01729 -0.66140 0.76191 5 diag,B 7 0.451D-03 0.361D-04 -459.24881592 1355.282119 0.01695 -0.66138 0.76297 6 diag,B 8 0.101D-03 0.140D-04 -459.24882081 1355.286865 0.01720 -0.66202 0.76275 7 orth 9 0.447D-04 0.511D-05 -459.24882156 1355.288878 0.01720 -0.66187 0.76254 8 diag,B 10 0.141D-04 0.223D-05 -459.24882173 1355.288025 0.01723 -0.66175 0.76244 9 diag,B 11 0.637D-05 0.104D-05 -459.24882176 1355.287883 0.01723 -0.66170 0.76235 9 diag,B 12 0.320D-05 0.430D-06 -459.24882177 1355.287952 0.01723 -0.66169 0.76234 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.248821766352 Nuclear energy 517.21193838 One-electron energy -1654.10473630 Two-electron energy 677.64397615 Virial quotient -1.00040566 !RHF STATE 1.1 Dipole moment 0.01723455 -0.66169072 0.76234439 Dipole moment /Debye 0.04380298 -1.68173989 1.93755925 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.624734 -20.621386 -20.569508 -11.303433 -11.275937 -11.242133 -11.232832 -11.229106 -11.226260 -1.491528 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.386031 -1.233661 -1.081673 -1.026867 -0.953786 -0.952365 -0.801696 -0.780394 -0.731397 -0.682141 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.657611 -0.650729 -0.626262 -0.598462 -0.582625 -0.567928 -0.553563 -0.549093 -0.547506 -0.532384 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526355 -0.523563 -0.488365 -0.485444 -0.468802 -0.436111 -0.333480 0.169645 0.187302 HOMO 37.1 -0.333480 = -9.0745eV LUMO 38.1 0.169645 = 4.6163eV LUMO-HOMO 0.503125 = 13.6907eV ********************************************************************************************************************************** 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 * 10.05 3.41 5.98 0.12 0.41 REAL TIME * 13.46 SEC DISK USED * 2.51 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 -4.080666929 -0.233525510 2.134727496 2 H 1.00 -4.135901258 -1.840869630 3.423399133 3 H 1.00 -3.758941985 1.475603261 3.231532941 4 H 1.00 -5.904175184 -0.083010851 1.190614713 5 C 6.00 -1.981238031 -0.599749197 0.208128638 6 C 6.00 0.588020248 -1.013194438 1.526608877 7 H 1.00 0.784026055 -3.051493361 1.888775618 8 H 1.00 0.563856229 -0.117265882 3.384236097 9 C 6.00 2.881966539 -0.051962500 0.149684957 10 H 1.00 0.624689819 3.581858891 0.074771786 11 C 6.00 5.394422547 -0.344073361 1.368021714 12 H 1.00 6.047251437 -2.313358336 1.284264651 13 H 1.00 6.806061101 0.814941492 0.417810858 14 H 1.00 5.312842257 0.198566698 3.352543272 15 C 6.00 -2.618368058 -2.757945290 -1.592554060 16 H 1.00 -1.069905877 -3.167829976 -2.885520452 17 H 1.00 -2.998765846 -4.460378107 -0.499862404 18 H 1.00 -4.300108573 -2.295939948 -2.685787408 19 O 8.00 -1.849684022 1.553384599 -1.460152570 20 O 8.00 -1.198118400 3.757406493 -0.074287659 21 O 8.00 2.982477819 -0.234981245 -2.423452994 22 H 1.00 1.352246665 0.244847357 -3.084318577 Bond lengths in Bohr (Angstrom) 1-2 2.060893141 1-3 2.056115337 1-4 2.058928353 1-5 2.872891339 5-6 2.917261595 ( 1.090577681) ( 1.088049375) ( 1.089537960) ( 1.520268621) ( 1.543748349) 5-15 2.882048442 5-19 2.726986210 6- 7 2.079482033 6- 8 2.062535034 6- 9 2.842899208 ( 1.525114351) ( 1.443058952) ( 1.100414498) ( 1.091446533) ( 1.504397468) 9-11 2.807509288 9-21 2.581595881 10-20 1.837298419 11-12 2.076363195 11-13 2.058868502 ( 1.485669929) ( 1.366121703) ( 0.972256449) ( 1.098764080) ( 1.089506287) 11-14 2.058989896 15-16 2.058519534 15-17 2.058386511 15-18 2.058363245 19-20 2.683816652 ( 1.089570527) ( 1.089321622) ( 1.089251229) ( 1.089238917) ( 1.420214605) 21-22 1.823357459 ( 0.964879211) Bond angles 1- 5- 6 111.01269068 1- 5-15 110.66494968 1- 5-19 110.17340235 2- 1- 3 108.59910482 2-1-4 108.66329458 2-1-5 109.84622111 3-1-4 108.80928596 3-1-5 110.44735511 4-1-5 110.42780967 5-6-7 107.49628283 5-6-8 109.58329252 5-6-9 116.34836201 5-15-16 112.03972788 5-15-17 109.17951897 5-15-18 110.14384286 5-19-20 110.13422333 6- 5-15 111.77412958 6- 5-19 110.23715248 6- 9-11 118.47279787 6- 9-21 119.35350474 7- 6- 8 105.66571633 7- 6- 9 109.85966041 8- 6- 9 107.38564199 9-11-12 111.25642824 9-11-13 110.77688687 9-11-14 110.81690693 9-21-22 107.92614153 10-20-19 101.78789653 11- 9-21 112.97418964 12-11-13 107.44071049 12-11-14 107.53524488 13-11-14 108.88286661 15- 5-19 102.69116836 16-15-17 107.92421107 16-15-18 109.00679814 17-15-18 108.45693015 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 517.21193838 Eigenvalues of metric 1 0.263E-04 0.546E-04 0.907E-04 0.128E-03 0.147E-03 0.184E-03 0.196E-03 0.306E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10956.833 MB (compressed) written to integral file ( 45.0%) Node minimum: 1542.717 MB, node maximum: 1612.448 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043725273. AND WROTE 359327941. INTEGRALS IN 1034 RECORDS. CPU TIME: 53.11 SEC, REAL TIME: 69.48 SEC SORT2 READ 2495958163. AND WROTE 2818390581. INTEGRALS IN 41552 RECORDS. CPU TIME: 5.72 SEC, REAL TIME: 9.31 SEC Node minimum: 402595050. Node maximum: 402659403. 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 * 84.71 74.66 3.41 5.98 0.12 0.41 REAL TIME * 109.54 SEC DISK USED * 40.87 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> = 0.999962 <11.1|11.1> = 0.999951 <12.1|12.1> = 0.999955 <13.1|13.1> = 0.999946 <14.1|14.1> = 0.999940 <15.1|15.1> = 0.999953 <16.1|16.1> = 0.999954 <17.1|17.1> = 0.999926 <18.1|18.1> = 0.999920 <19.1|19.1> = 0.999913 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999913 <22.1|22.1> = 0.999915 <23.1|23.1> = 0.999914 <24.1|24.1> = 0.999907 <25.1|25.1> = 0.999907 <26.1|26.1> = 0.999913 <27.1|27.1> = 0.999894 <28.1|28.1> = 0.999910 <29.1|29.1> = 0.999909 <30.1|30.1> = 0.999917 <31.1|31.1> = 0.999890 <32.1|32.1> = 0.999915 <33.1|33.1> = 0.999869 <34.1|34.1> = 0.999860 <35.1|35.1> = 0.999849 <36.1|36.1> = 0.999850 <37.1|37.1> = 0.999834 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 -459.32393607 1355.286512 0.01653 -0.66464 0.76197 0 start 2 0.000D+00 0.278D-02 -459.36995252 1355.753220 -0.00611 -0.67218 0.73783 1 diag,B 3 0.945D-02 0.434D-03 -459.37289616 1355.369205 -0.01298 -0.68007 0.75301 2 diag,B 4 0.234D-02 0.967D-04 -459.37322698 1355.343305 -0.01487 -0.69606 0.77186 3 diag,B 5 0.602D-03 0.312D-04 -459.37326621 1355.276687 -0.01593 -0.70246 0.77865 4 diag,B 6 0.155D-03 0.116D-04 -459.37327114 1355.278635 -0.01589 -0.70568 0.78247 5 diag,B 7 0.599D-04 0.421D-05 -459.37327182 1355.280224 -0.01601 -0.70699 0.78308 6 diag,B 8 0.260D-04 0.179D-05 -459.37327195 1355.280093 -0.01603 -0.70738 0.78339 7 orth 9 0.108D-04 0.606D-06 -459.37327197 1355.280435 -0.01605 -0.70754 0.78340 8 diag,B 10 0.317D-05 0.271D-06 -459.37327197 1355.280446 -0.01606 -0.70754 0.78342 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.373271973645 Nuclear energy 517.21193838 One-electron energy -1654.22543316 Two-electron energy 677.64022280 Virial quotient -1.00102200 !RHF STATE 1.1 Dipole moment -0.01606167 -0.70753991 0.78341680 Dipole moment /Debye -0.04082202 -1.79826930 1.99111648 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.626017 -20.622229 -20.572178 -11.305049 -11.279916 -11.239592 -11.227041 -11.223540 -11.220494 -1.491870 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.389968 -1.234454 -1.082228 -1.027855 -0.954379 -0.952808 -0.804282 -0.783853 -0.734577 -0.685636 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.660344 -0.654075 -0.628921 -0.601927 -0.586187 -0.570528 -0.556760 -0.551921 -0.550229 -0.535196 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.529957 -0.526160 -0.492713 -0.488386 -0.472244 -0.439582 -0.338799 0.043237 0.049982 HOMO 37.1 -0.338799 = -9.2192eV LUMO 38.1 0.043237 = 1.1765eV LUMO-HOMO 0.382035 = 10.3957eV ********************************************************************************************************************************** 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 * 137.69 52.98 74.66 3.41 5.98 0.12 0.41 REAL TIME * 167.63 SEC DISK USED * 41.04 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 ) Memory could be reduced to 1997.74 Mwords without degradation in triples 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: 296.26 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 14.40 sec Construction of ABS: Pseudo-inverse stability 1.67E-10 Smallest eigenvalue of S 1.87E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.24E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.87E-05 (threshold= 1.87E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.10E-10 Smallest eigenvalue of S 1.51E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.51E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.51E-06 (threshold= 1.51E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.66 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.31 sec TOTAL ALPHA BETA Singles Contributions MO -0.002460477 -0.001239480 -0.001220997 Singles Contributions CABS -0.020674953 -0.010314056 -0.010360897 Pure DF-RHF relaxation -0.020574214 CPU time for singles 6.32 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 293.67 sec CPU time for F12 matrices 267.58 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 1.47536533 -1.93807405 -461.33192024 -1.9586E+00 4.74E-01 14.09 1 1 1 0 0 2 1.47524375 -1.93788429 -461.33173048 1.8976E-04 1.22E-04 69.50 0 0 0 1 1 3 1.47549723 -1.93816917 -461.33201536 -2.8488E-04 6.93E-07 138.98 0 0 0 2 2 4 1.47549977 -1.93817053 -461.33201672 -1.3578E-06 3.62E-09 220.99 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.47870136 -1.94837782 -461.34222401 -1.0209E-02 4.54E-04 288.43 1 1 1 1 1 6 1.47869978 -1.94837770 -461.34222389 1.2286E-07 1.76E-08 370.82 1 1 1 2 2 7 1.47870004 -1.94837779 -461.34222398 -9.2896E-08 4.07E-11 465.50 1 1 1 3 3 CPU time for iterative RMP2-F12 465.51 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.331166952 -0.289823940 -0.021640747 -0.019702265 RMP2-F12/3*C(FIX) -0.320959690 -0.282458840 -0.020164473 -0.018336377 RMP2-F12/3*C(DX) -0.324512393 -0.285931342 -0.020209357 -0.018371694 RMP2-F12/3*C(FIX,DX) -0.354418902 -0.315060887 -0.020558367 -0.018799649 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.614750365 -1.210576254 -0.207357857 -0.196816254 RMP2-F12/3C(FIX) -1.945917317 -1.500400194 -0.228998604 -0.216518519 RMP2-F12/3*C(FIX) -1.935710055 -1.493035093 -0.227522331 -0.215152631 RMP2-F12/3*C(DX) -1.939262758 -1.496507596 -0.227567214 -0.215187948 RMP2-F12/3*C(FIX,DX) -1.969169268 -1.525637140 -0.227916224 -0.215615903 Reference energy -459.373271973641 CABS relaxation correction to RHF -0.020574214423 New reference energy -459.393846188064 RMP2-F12 singles (MO) energy -0.002460476822 RMP2-F12 pair energy -1.945917317211 RMP2-F12 correlation energy -1.948377794033 RMP2-F12/3C(FIX) energy -461.342223982097 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47054814 -1.61176333 -460.98503530 -1.61176333 -0.00534790 0.14D-04 0.20D-02 1 1 1464.96 2 1.47513479 -1.61749399 -460.99076596 -0.00573066 -0.00000542 0.32D-06 0.23D-05 2 2 1560.04 3 1.47522921 -1.61755893 -460.99083090 -0.00006494 -0.00000002 0.85D-08 0.73D-08 3 3 1660.95 4 1.47522997 -1.61755874 -460.99083071 0.00000019 0.00000000 0.16D-09 0.44D-10 4 4 1767.80 Norm of t1 vector: 0.03274967 S-energy: -0.00203783 T1 diagnostic: 0.00033404 Norm of t2 vector: 0.68859090 P-energy: -1.61552090 Alpha-Beta: -1.21206839 Alpha-Alpha: -0.20707591 Beta-Beta: -0.19637660 Spin contamination 0.00000000 Reference energy -459.393846188065 RHF-RMP2 correlation energy -1.617558735195 !RHF-RMP2 energy -461.011404923260 (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 1.47320113 -1.59730981 -460.97058179 -1.59730981 -0.04387243 0.75D-02 0.80D-02 1 1 3653.42 2 1.50974670 -1.63690400 -461.01017598 -0.03959419 -0.00354280 0.35D-03 0.11D-02 2 2 5228.42 3 1.52466170 -1.64552934 -461.01880132 -0.00862534 -0.00037892 0.17D-03 0.70D-04 3 3 7338.20 4 1.53084018 -1.64829669 -461.02156866 -0.00276734 -0.00005299 0.26D-04 0.10D-04 4 4 9765.11 5 1.53268194 -1.64855584 -461.02182781 -0.00025915 -0.00001246 0.99D-05 0.14D-05 5 5 11878.58 6 1.53368295 -1.64867947 -461.02195144 -0.00012363 -0.00000229 0.16D-05 0.37D-06 6 6 14500.94 7 1.53405041 -1.64871473 -461.02198670 -0.00003526 -0.00000044 0.29D-06 0.77D-07 6 2 17885.69 8 1.53418175 -1.64873677 -461.02200874 -0.00002204 -0.00000008 0.54D-07 0.14D-07 6 1 20188.41 9 1.53421686 -1.64874162 -461.02201359 -0.00000485 -0.00000002 0.14D-07 0.31D-08 6 3 22144.95 10 1.53421153 -1.64873722 -461.02200919 0.00000440 0.00000000 0.28D-08 0.74D-09 6 5 24574.15 11 1.53421726 -1.64873674 -461.02200871 0.00000047 0.00000000 0.50D-09 0.14D-09 6 4 26540.80 Norm of t1 vector: 0.14454649 S-energy: -0.00247653 T1 diagnostic: 0.01318580 D1 diagnostic: 0.05350128 Norm of t2 vector: 0.71646603 P-energy: -1.64626021 Alpha-Beta: -1.27981313 Alpha-Alpha: -0.18831863 Beta-Beta: -0.17812845 Spin contamination 0.00000000 RESULTS ======= Reference energy -459.373271973642 CABS relaxation correction to RHF -0.020574214423 New reference energy -459.393846188065 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002476532644 RCCSD-F12a pair energy -1.966487517533 RCCSD-F12a correlation energy -1.968964050177 Triples (T) contribution -0.065988933574 Total correlation energy -2.034952983751 RHF-RCCSD-F12a energy -461.362810238242 RHF-RCCSD[T]-F12a energy -461.431387915181 RHF-RCCSD-T-F12a energy -461.427778977623 !RHF-RCCSD(T)-F12a energy -461.428799171816 Program statistics: Available memory in ccsd: 2326993348 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 * 70363.97 70226.28 52.98 74.66 3.41 5.98 0.12 0.41 REAL TIME * 81151.66 SEC DISK USED * 163.87 GB SF USED * 121.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.42879917 -459.37327197 -459.24882177 -453.45315849 ********************************************************************************************************************************** Variable memory released