Primary working directories : /scratch/8116478 Secondary working directories : /scratch/8116478 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/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 node223.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 H -1.6096393718 -2.6410855442 -0.0998097323 C -1.8130822074 -1.6711357788 -0.552936998 H -1.2862637072 -1.6130876035 -1.5051178043 H -2.8796118195 -1.5993022547 -0.7554506465 C -1.3816297803 -0.557670399 0.3841529858 H -2.0146722708 -0.5680114153 1.2767832202 C 0.0691634909 -0.6586144951 0.85685418 H 0.1669015646 -1.5831275665 1.4298718818 H 0.2818587753 0.1560804509 1.5488170392 C 1.1452520583 -0.6793198927 -0.214799075 H 0.9121275807 -1.3983451359 -0.9992166798 C 2.5309839616 -0.9351211813 0.3421475182 H 2.5644224306 -1.9227203838 0.8005166359 H 2.777416522 -0.1912902742 1.0985713664 H 3.2785152579 -0.895469707 -0.4483983402 O -1.6520351021 0.63813448 -0.3332462189 O -1.4879463418 1.7438376655 0.5412545352 H -0.6144572028 2.0720887115 0.2825815513 O 1.165442117 0.5739830041 -0.9784388451 O 1.3360680451 1.6184743201 -0.2277045741 } 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= 0.20 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/node223.cluster(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 13:30:09 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 H 1.00 -3.041777583 -4.990928368 -0.188613059 2 C 6.00 -3.426228826 -3.157988950 -1.044899494 3 H 1.00 -2.430686139 -3.048293797 -2.844260446 4 H 1.00 -5.441677704 -3.022243263 -1.427594828 5 C 6.00 -2.610901900 -1.053844326 0.725943936 6 H 1.00 -3.807178836 -1.073386014 2.412770615 7 C 6.00 0.130700056 -1.244601022 1.619219735 8 H 1.00 0.315398248 -2.991677532 2.702066260 9 H 1.00 0.532635893 0.294949307 2.926840032 10 C 6.00 2.164212742 -1.283728553 -0.405911425 11 H 1.00 1.723671324 -2.642489344 -1.888245871 12 C 6.00 4.782866530 -1.767122932 0.646565106 13 H 1.00 4.846056079 -3.633414953 1.512757205 14 H 1.00 5.248556579 -0.361486230 2.075999018 15 H 1.00 6.195495955 -1.692192505 -0.847350061 16 O 8.00 -3.121893902 1.205899402 -0.629744088 17 O 8.00 -2.811811084 3.295375605 1.022822839 18 H 1.00 -1.161155833 3.915680185 0.534001742 19 O 8.00 2.202366423 1.084670682 -1.848981454 20 O 8.00 2.524802698 3.058473216 -0.430299284 Bond lengths in Bohr (Angstrom) 1-2 2.059295056 2-3 2.059329527 2-4 2.055946689 2-5 2.868461095 5-6 2.068053344 ( 1.089732010) ( 1.089750252) ( 1.087960131) ( 1.517924236) ( 1.094366697) 5- 7 2.889759688 5-16 2.684295915 7- 8 2.063721481 7- 9 2.059523846 7-10 2.870167420 ( 1.529194966) ( 1.420468221) ( 1.092074373) ( 1.089853081) ( 1.518827185) 10-11 2.058548770 10-12 2.863341516 10-19 2.773665760 12-13 2.058477004 12-14 2.058145542 ( 1.089337093) ( 1.515215072) ( 1.467760705) ( 1.089299116) ( 1.089123714) 12-15 2.057405887 16-17 2.681984267 17-18 1.829859720 19-20 2.452044187 ( 1.088732305) ( 1.419244949) ( 0.968320060) ( 1.297565899) Bond angles 1-2-3 108.69215938 1-2-4 108.61345217 1-2-5 110.06867087 2-5-6 109.40212384 2- 5- 7 114.33537775 2- 5-16 104.57391573 3- 2- 4 107.92359740 3- 2- 5 111.28038296 4- 2- 5 110.18915163 5- 7- 8 107.63714701 5- 7- 9 109.39456513 5- 7-10 117.06286081 5-16-17 108.82352323 6- 5- 7 107.21989611 6- 5-16 108.04608624 7- 5-16 113.09722103 7-10-11 111.43551600 7-10-12 113.01092934 7-10-19 111.41994741 8- 7- 9 106.39286210 8- 7-10 107.17383319 9- 7-10 108.65701930 10-12-13 109.62147242 10-12-14 110.29894016 10-12-15 110.78648484 10-19-20 112.83879656 11-10-12 110.42419008 11-10-19 101.06458068 12-10-19 108.83306383 13-12-14 108.66308147 13-12-15 108.51101367 14-12-15 108.90960349 16-17-18 101.75880599 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 515.84828213 Eigenvalues of metric 1 0.200E+00 0.212E+00 0.225E+00 0.264E+00 0.287E+00 0.351E+00 0.354E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 73.0%) Node minimum: 0.524 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 1405549. AND WROTE 168999. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC SORT2 READ 1150186. AND WROTE 1274406. INTEGRALS IN 42 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 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 * 0.66 0.50 REAL TIME * 1.82 SEC DISK USED * 33.79 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 -488.60770653 1390.009967 0.86061 -2.45313 0.40008 0 start 2 0.000D+00 0.793D-02 -488.69707300 1388.462890 0.73246 -1.49408 0.57272 1 diag,B 3 0.122D-01 0.271D-02 -488.71230020 1387.385820 0.65079 -1.25783 0.46260 2 diag,B 4 0.440D-02 0.127D-02 -488.71998008 1386.982205 0.62153 -1.10007 0.45680 3 diag,B 5 0.326D-02 0.843D-03 -488.72411633 1386.925288 0.62107 -1.05657 0.45608 4 diag,B 6 0.232D-02 0.604D-03 -488.72770396 1386.830125 0.62051 -1.02226 0.45082 5 diag,B 7 0.388D-02 0.146D-03 -488.72780118 1386.855165 0.62166 -1.01427 0.46136 6 fixocc 8 0.419D-03 0.680D-04 -488.72781856 1386.840251 0.62067 -1.01383 0.45808 7 diag,B 9 0.373D-03 0.216D-04 -488.72781999 1386.847023 0.62081 -1.01379 0.45947 8 diag,B 10 0.101D-03 0.636D-05 -488.72782012 1386.845293 0.62060 -1.01381 0.45910 9 orth 11 0.332D-04 0.251D-05 -488.72782014 1386.845672 0.62055 -1.01376 0.45920 9 diag,B 12 0.107D-04 0.593D-06 -488.72782014 1386.845576 0.62054 -1.01375 0.45919 9 diag,B 13 0.224D-05 0.182D-06 -488.72782014 1386.845568 0.62053 -1.01375 0.45919 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.727820137099 Nuclear energy 515.84828213 One-electron energy -1697.99888626 Two-electron energy 693.42278399 Virial quotient -1.00910226 !RHF STATE 1.1 Dipole moment 0.62053320 -1.01375414 0.45918654 Dipole moment /Debye 1.57713477 -2.57653725 1.16705933 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.356036 -20.342041 -20.306402 -20.300952 -11.121466 -11.111669 -11.065928 -11.060113 -11.052003 -1.469001 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.401829 -1.152675 -1.101926 -1.011414 -0.966641 -0.916982 -0.801871 -0.736710 -0.655339 -0.650293 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.605464 -0.582090 -0.577878 -0.562864 -0.547188 -0.532109 -0.518237 -0.497604 -0.491491 -0.488245 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.458115 -0.431309 -0.422818 -0.360165 -0.349653 -0.340075 -0.460123 0.467535 0.486416 HOMO 37.1 -0.460123 = -12.5206eV LUMO 38.1 0.467535 = 12.7223eV LUMO-HOMO 0.927658 = 25.2429eV ********************************************************************************************************************************** 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 * 0.86 0.20 0.50 REAL TIME * 2.46 SEC DISK USED * 98.20 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 H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 H 1.00 -3.041777583 -4.990928368 -0.188613059 2 C 6.00 -3.426228826 -3.157988950 -1.044899494 3 H 1.00 -2.430686139 -3.048293797 -2.844260446 4 H 1.00 -5.441677704 -3.022243263 -1.427594828 5 C 6.00 -2.610901900 -1.053844326 0.725943936 6 H 1.00 -3.807178836 -1.073386014 2.412770615 7 C 6.00 0.130700056 -1.244601022 1.619219735 8 H 1.00 0.315398248 -2.991677532 2.702066260 9 H 1.00 0.532635893 0.294949307 2.926840032 10 C 6.00 2.164212742 -1.283728553 -0.405911425 11 H 1.00 1.723671324 -2.642489344 -1.888245871 12 C 6.00 4.782866530 -1.767122932 0.646565106 13 H 1.00 4.846056079 -3.633414953 1.512757205 14 H 1.00 5.248556579 -0.361486230 2.075999018 15 H 1.00 6.195495955 -1.692192505 -0.847350061 16 O 8.00 -3.121893902 1.205899402 -0.629744088 17 O 8.00 -2.811811084 3.295375605 1.022822839 18 H 1.00 -1.161155833 3.915680185 0.534001742 19 O 8.00 2.202366423 1.084670682 -1.848981454 20 O 8.00 2.524802698 3.058473216 -0.430299284 Bond lengths in Bohr (Angstrom) 1-2 2.059295056 2-3 2.059329527 2-4 2.055946689 2-5 2.868461095 5-6 2.068053344 ( 1.089732010) ( 1.089750252) ( 1.087960131) ( 1.517924236) ( 1.094366697) 5- 7 2.889759688 5-16 2.684295915 7- 8 2.063721481 7- 9 2.059523846 7-10 2.870167420 ( 1.529194966) ( 1.420468221) ( 1.092074373) ( 1.089853081) ( 1.518827185) 10-11 2.058548770 10-12 2.863341516 10-19 2.773665760 12-13 2.058477004 12-14 2.058145542 ( 1.089337093) ( 1.515215072) ( 1.467760705) ( 1.089299116) ( 1.089123714) 12-15 2.057405887 16-17 2.681984267 17-18 1.829859720 19-20 2.452044187 ( 1.088732305) ( 1.419244949) ( 0.968320060) ( 1.297565899) Bond angles 1-2-3 108.69215938 1-2-4 108.61345217 1-2-5 110.06867087 2-5-6 109.40212384 2- 5- 7 114.33537775 2- 5-16 104.57391573 3- 2- 4 107.92359740 3- 2- 5 111.28038296 4- 2- 5 110.18915163 5- 7- 8 107.63714701 5- 7- 9 109.39456513 5- 7-10 117.06286081 5-16-17 108.82352323 6- 5- 7 107.21989611 6- 5-16 108.04608624 7- 5-16 113.09722103 7-10-11 111.43551600 7-10-12 113.01092934 7-10-19 111.41994741 8- 7- 9 106.39286210 8- 7-10 107.17383319 9- 7-10 108.65701930 10-12-13 109.62147242 10-12-14 110.29894016 10-12-15 110.78648484 10-19-20 112.83879656 11-10-12 110.42419008 11-10-19 101.06458068 12-10-19 108.83306383 13-12-14 108.66308147 13-12-15 108.51101367 14-12-15 108.90960349 16-17-18 101.75880599 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 515.84828213 Eigenvalues of metric 1 0.195E-02 0.305E-02 0.417E-02 0.590E-02 0.915E-02 0.104E-01 0.117E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 478.937 MB (compressed) written to integral file ( 44.3%) Node minimum: 55.575 MB, node maximum: 97.255 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 135047951. AND WROTE 17050213. INTEGRALS IN 50 RECORDS. CPU TIME: 3.00 SEC, REAL TIME: 3.61 SEC SORT2 READ 119443723. AND WROTE 135655156. INTEGRALS IN 2597 RECORDS. CPU TIME: 0.42 SEC, REAL TIME: 0.67 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 * 6.72 5.86 0.20 0.50 REAL TIME * 9.45 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> = 0.999839 < 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> = 0.999526 <11.1|11.1> = 0.999664 <12.1|12.1> = 0.999652 <13.1|13.1> = 0.999592 <14.1|14.1> = 0.999682 <15.1|15.1> = 0.999755 <16.1|16.1> = 0.999836 <17.1|17.1> = 0.999530 <18.1|18.1> = 0.999363 <19.1|19.1> = 0.998457 <20.1|20.1> = 0.998360 <21.1|21.1> = 0.998472 <22.1|22.1> = 0.998716 <23.1|23.1> = 0.998149 <24.1|24.1> = 0.998018 <25.1|25.1> = 0.998118 <26.1|26.1> = 0.998154 <27.1|27.1> = 0.998727 <28.1|28.1> = 0.998510 <29.1|29.1> = 0.997939 <30.1|30.1> = 0.998476 <31.1|31.1> = 0.998093 <32.1|32.1> = 0.997846 <33.1|33.1> = 0.997384 <34.1|34.1> = 0.995843 <35.1|35.1> = 0.995964 <36.1|36.1> = 0.996323 <37.1|37.1> = 0.995268 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 -494.37680659 1393.984973 0.60676 -1.06527 0.51886 0 start 2 0.000D+00 0.126D-01 -494.93380427 1382.518320 0.50829 -0.94669 0.39732 1 diag,B 3 0.202D-01 0.276D-02 -494.98150392 1383.526164 0.65489 -1.21446 0.49908 2 diag,B 4 0.612D-02 0.965D-03 -494.99042440 1382.913780 0.68676 -1.25723 0.50596 3 diag,B 5 0.229D-02 0.374D-03 -494.99250877 1382.974781 0.71554 -1.32351 0.52669 4 diag,B 6 0.102D-02 0.141D-03 -494.99290908 1382.981765 0.72408 -1.35550 0.52901 5 diag,B 7 0.493D-03 0.514D-04 -494.99296139 1382.990250 0.72549 -1.36169 0.53286 6 diag,B 8 0.114D-03 0.269D-04 -494.99299342 1382.990749 0.72547 -1.36792 0.53205 7 orth 9 0.772D-04 0.183D-04 -494.99300938 1382.995619 0.72558 -1.37084 0.53264 8 diag,B 10 0.547D-04 0.100D-04 -494.99301608 1382.992164 0.72571 -1.37261 0.53254 9 diag,B 11 0.467D-04 0.373D-05 -494.99301676 1382.991553 0.72583 -1.37298 0.53242 9 diag,B 12 0.164D-04 0.125D-05 -494.99301682 1382.991416 0.72587 -1.37301 0.53237 9 diag,B 13 0.411D-05 0.655D-06 -494.99301686 1382.991231 0.72585 -1.37307 0.53232 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.993016858520 Nuclear energy 515.84828213 One-electron energy -1702.33691455 Two-electron energy 691.49561556 Virial quotient -1.00023213 !RHF STATE 1.1 Dipole moment 0.72585383 -1.37307255 0.53231674 Dipole moment /Debye 1.84481559 -3.48977373 1.35292558 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663102 -20.655328 -20.611189 -20.610818 -11.309278 -11.292778 -11.243323 -11.241493 -11.232868 -1.560370 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.480573 -1.226489 -1.181197 -1.070951 -1.016416 -0.956453 -0.853105 -0.794219 -0.731139 -0.727273 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.679023 -0.658765 -0.650866 -0.640419 -0.624139 -0.591395 -0.570629 -0.551146 -0.543042 -0.538035 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.524343 -0.502946 -0.492787 -0.471385 -0.461331 -0.435585 -0.557198 0.167767 0.195583 HOMO 37.1 -0.557198 = -15.1621eV LUMO 38.1 0.167767 = 4.5652eV LUMO-HOMO 0.724965 = 19.7273eV ********************************************************************************************************************************** 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 * 11.21 4.49 5.86 0.20 0.50 REAL TIME * 14.38 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 H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 H 1.00 -3.041777583 -4.990928368 -0.188613059 2 C 6.00 -3.426228826 -3.157988950 -1.044899494 3 H 1.00 -2.430686139 -3.048293797 -2.844260446 4 H 1.00 -5.441677704 -3.022243263 -1.427594828 5 C 6.00 -2.610901900 -1.053844326 0.725943936 6 H 1.00 -3.807178836 -1.073386014 2.412770615 7 C 6.00 0.130700056 -1.244601022 1.619219735 8 H 1.00 0.315398248 -2.991677532 2.702066260 9 H 1.00 0.532635893 0.294949307 2.926840032 10 C 6.00 2.164212742 -1.283728553 -0.405911425 11 H 1.00 1.723671324 -2.642489344 -1.888245871 12 C 6.00 4.782866530 -1.767122932 0.646565106 13 H 1.00 4.846056079 -3.633414953 1.512757205 14 H 1.00 5.248556579 -0.361486230 2.075999018 15 H 1.00 6.195495955 -1.692192505 -0.847350061 16 O 8.00 -3.121893902 1.205899402 -0.629744088 17 O 8.00 -2.811811084 3.295375605 1.022822839 18 H 1.00 -1.161155833 3.915680185 0.534001742 19 O 8.00 2.202366423 1.084670682 -1.848981454 20 O 8.00 2.524802698 3.058473216 -0.430299284 Bond lengths in Bohr (Angstrom) 1-2 2.059295056 2-3 2.059329527 2-4 2.055946689 2-5 2.868461095 5-6 2.068053344 ( 1.089732010) ( 1.089750252) ( 1.087960131) ( 1.517924236) ( 1.094366697) 5- 7 2.889759688 5-16 2.684295915 7- 8 2.063721481 7- 9 2.059523846 7-10 2.870167420 ( 1.529194966) ( 1.420468221) ( 1.092074373) ( 1.089853081) ( 1.518827185) 10-11 2.058548770 10-12 2.863341516 10-19 2.773665760 12-13 2.058477004 12-14 2.058145542 ( 1.089337093) ( 1.515215072) ( 1.467760705) ( 1.089299116) ( 1.089123714) 12-15 2.057405887 16-17 2.681984267 17-18 1.829859720 19-20 2.452044187 ( 1.088732305) ( 1.419244949) ( 0.968320060) ( 1.297565899) Bond angles 1-2-3 108.69215938 1-2-4 108.61345217 1-2-5 110.06867087 2-5-6 109.40212384 2- 5- 7 114.33537775 2- 5-16 104.57391573 3- 2- 4 107.92359740 3- 2- 5 111.28038296 4- 2- 5 110.18915163 5- 7- 8 107.63714701 5- 7- 9 109.39456513 5- 7-10 117.06286081 5-16-17 108.82352323 6- 5- 7 107.21989611 6- 5-16 108.04608624 7- 5-16 113.09722103 7-10-11 111.43551600 7-10-12 113.01092934 7-10-19 111.41994741 8- 7- 9 106.39286210 8- 7-10 107.17383319 9- 7-10 108.65701930 10-12-13 109.62147242 10-12-14 110.29894016 10-12-15 110.78648484 10-19-20 112.83879656 11-10-12 110.42419008 11-10-19 101.06458068 12-10-19 108.83306383 13-12-14 108.66308147 13-12-15 108.51101367 14-12-15 108.90960349 16-17-18 101.75880599 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 515.84828213 Eigenvalues of metric 1 0.430E-04 0.629E-04 0.129E-03 0.191E-03 0.239E-03 0.285E-03 0.384E-03 0.471E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9101.640 MB (compressed) written to integral file ( 44.9%) Node minimum: 1118.568 MB, node maximum: 1792.016 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 2534251851. AND WROTE 294867229. INTEGRALS IN 849 RECORDS. CPU TIME: 49.11 SEC, REAL TIME: 59.72 SEC SORT2 READ 2062613178. AND WROTE 2330089245. INTEGRALS IN 47852 RECORDS. CPU TIME: 6.62 SEC, REAL TIME: 10.11 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 * 84.07 72.86 4.49 5.86 0.20 0.50 REAL TIME * 102.67 SEC DISK USED * 34.13 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> = 0.999948 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999950 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999952 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999905 <20.1|20.1> = 0.999911 <21.1|21.1> = 0.999885 <22.1|22.1> = 0.999892 <23.1|23.1> = 0.999895 <24.1|24.1> = 0.999895 <25.1|25.1> = 0.999907 <26.1|26.1> = 0.999915 <27.1|27.1> = 0.999897 <28.1|28.1> = 0.999904 <29.1|29.1> = 0.999921 <30.1|30.1> = 0.999908 <31.1|31.1> = 0.999885 <32.1|32.1> = 0.999878 <33.1|33.1> = 0.999865 <34.1|34.1> = 0.999826 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999845 <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 -495.07470249 1382.992267 0.72466 -1.37615 0.53245 0 start 2 0.000D+00 0.299D-02 -495.12435583 1383.595295 0.69726 -1.35454 0.49353 1 diag,B 3 0.784D-02 0.473D-03 -495.12757499 1383.211663 0.69860 -1.36164 0.49428 2 diag,B 4 0.202D-02 0.105D-03 -495.12792890 1383.171898 0.70463 -1.38498 0.50182 3 diag,B 5 0.521D-03 0.319D-04 -495.12796738 1383.097890 0.70787 -1.39602 0.50374 4 diag,B 6 0.149D-03 0.108D-04 -495.12797150 1383.101317 0.70968 -1.40102 0.50579 5 diag,B 7 0.588D-04 0.412D-05 -495.12797208 1383.100533 0.71008 -1.40281 0.50547 6 diag,B 8 0.204D-04 0.197D-05 -495.12797227 1383.100761 0.71027 -1.40351 0.50561 7 orth 9 0.893D-05 0.892D-06 -495.12797234 1383.101029 0.71025 -1.40371 0.50554 8 diag,B 10 0.307D-05 0.621D-06 -495.12797244 1383.101036 0.71021 -1.40364 0.50557 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.127972439969 Nuclear energy 515.84828213 One-electron energy -1702.52677234 Two-electron energy 691.55051778 Virial quotient -1.00098833 !RHF STATE 1.1 Dipole moment 0.71020919 -1.40364398 0.50556568 Dipole moment /Debye 1.80505347 -3.56747347 1.28493561 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663932 -20.658125 -20.614215 -20.613492 -11.308316 -11.292706 -11.239421 -11.234565 -11.226966 -1.558128 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.482051 -1.228004 -1.180666 -1.070589 -1.016264 -0.956048 -0.853773 -0.795899 -0.734984 -0.728596 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.682678 -0.661033 -0.653515 -0.643237 -0.627176 -0.592754 -0.572228 -0.553074 -0.544746 -0.539968 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526306 -0.505880 -0.495081 -0.474515 -0.464789 -0.438929 -0.560446 0.041276 0.050025 HOMO 37.1 -0.560446 = -15.2505eV LUMO 38.1 0.041276 = 1.1232eV LUMO-HOMO 0.601722 = 16.3737eV ********************************************************************************************************************************** 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 * 138.94 54.87 72.86 4.49 5.86 0.20 0.50 REAL TIME * 170.39 SEC DISK USED * 34.28 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 ) Memory could be reduced to 1732.38 Mwords without degradation in triples 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: 345.89 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 12.37 sec Construction of ABS: Pseudo-inverse stability 2.46E-10 Smallest eigenvalue of S 2.02E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.36E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.02E-05 (threshold= 2.02E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 6.55E-10 Smallest eigenvalue of S 1.94E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.94E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.94E-06 (threshold= 1.94E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.47 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.13 sec TOTAL ALPHA BETA Singles Contributions MO -0.004572157 -0.002270375 -0.002301782 Singles Contributions CABS -0.022283357 -0.011215876 -0.011067481 Pure DF-RHF relaxation -0.021994302 CPU time for singles 6.01 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 229.62 sec CPU time for F12 matrices 164.72 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 1.47566667 -1.99618489 -497.14615163 -2.0182E+00 4.73E-01 8.33 1 1 1 0 0 2 1.47571696 -1.99567626 -497.14564300 5.0863E-04 1.57E-04 48.12 0 0 0 1 1 3 1.47607595 -1.99610977 -497.14607651 -4.3351E-04 1.35E-06 94.95 0 0 0 2 2 4 1.47608401 -1.99611264 -497.14607938 -2.8750E-06 7.84E-09 143.98 0 0 0 3 3 5 1.47608494 -1.99611266 -497.14607940 -1.6471E-08 8.23E-11 195.16 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47921845 -2.00628804 -497.15625478 -1.0175E-02 4.59E-04 234.77 1 1 1 1 1 7 1.47921602 -2.00628928 -497.15625602 -1.2400E-06 1.84E-08 280.55 1 1 1 2 2 8 1.47921639 -2.00628909 -497.15625583 1.8713E-07 4.90E-11 330.43 1 1 1 3 3 CPU time for iterative RMP2-F12 330.43 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347927429 -0.303355024 -0.023570220 -0.021002185 RMP2-F12/3*C(FIX) -0.337750997 -0.296142207 -0.022039603 -0.019569187 RMP2-F12/3*C(DX) -0.342419010 -0.300675200 -0.022123806 -0.019620004 RMP2-F12/3*C(FIX,DX) -0.378067368 -0.334818735 -0.023012384 -0.020236249 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.653789505 -1.236228873 -0.211442210 -0.206118422 RMP2-F12/3C(FIX) -2.001716934 -1.539583897 -0.235012430 -0.227120607 RMP2-F12/3*C(FIX) -1.991540503 -1.532371081 -0.233481813 -0.225687609 RMP2-F12/3*C(DX) -1.996208515 -1.536904073 -0.233566017 -0.225738425 RMP2-F12/3*C(FIX,DX) -2.031856873 -1.571047608 -0.234454595 -0.226354670 Reference energy -495.127972439968 CABS relaxation correction to RHF -0.021994301656 New reference energy -495.149966741624 RMP2-F12 singles (MO) energy -0.004572156509 RMP2-F12 pair energy -2.001716934460 RMP2-F12 correlation energy -2.006289090969 RMP2-F12/3C(FIX) energy -497.156255832593 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47092450 -1.65272883 -496.78070127 -1.65272883 -0.00530840 0.20D-04 0.19D-02 1 1 1166.40 2 1.47546958 -1.65842264 -496.78639508 -0.00569382 -0.00000672 0.66D-06 0.26D-05 2 2 1210.64 3 1.47557031 -1.65849068 -496.78646312 -0.00006804 -0.00000005 0.30D-07 0.11D-07 3 3 1273.85 4 1.47557126 -1.65849030 -496.78646274 0.00000038 0.00000000 0.91D-09 0.12D-09 4 4 1354.59 Norm of t1 vector: 0.03878710 S-energy: -0.00377675 T1 diagnostic: 0.00047056 Norm of t2 vector: 0.68852510 P-energy: -1.65471355 Alpha-Beta: -1.23784878 Alpha-Alpha: -0.21127526 Beta-Beta: -0.20558952 Spin contamination 0.00000000 Reference energy -495.149966741625 RHF-RMP2 correlation energy -1.658490302147 !RHF-RMP2 energy -496.808457043772 (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 1.47063602 -1.62907551 -496.75704795 -1.62907551 -0.04818821 0.10D-01 0.80D-02 1 1 2672.06 2 1.51053927 -1.67071899 -496.79869143 -0.04164347 -0.00493862 0.86D-03 0.14D-02 2 2 3880.71 3 1.53344755 -1.68115526 -496.80912770 -0.01043628 -0.00096382 0.74D-03 0.98D-04 3 3 5245.07 4 1.54785506 -1.68543663 -496.81340907 -0.00428136 -0.00032156 0.24D-03 0.34D-04 4 4 6652.01 5 1.56036270 -1.68709651 -496.81506895 -0.00165988 -0.00010426 0.94D-04 0.76D-05 5 5 8020.22 6 1.57004149 -1.68795040 -496.81592284 -0.00085389 -0.00001733 0.99D-05 0.29D-05 6 6 9879.71 7 1.57377609 -1.68827164 -496.81624408 -0.00032125 -0.00000277 0.17D-05 0.45D-06 6 1 11180.62 8 1.57418081 -1.68827416 -496.81624660 -0.00000251 -0.00000059 0.31D-06 0.12D-06 6 3 12751.11 9 1.57455777 -1.68832652 -496.81629896 -0.00005236 -0.00000011 0.73D-07 0.17D-07 6 2 14023.14 10 1.57458803 -1.68832588 -496.81629832 0.00000064 -0.00000003 0.21D-07 0.34D-08 6 4 15941.10 11 1.57459795 -1.68832268 -496.81629512 0.00000320 -0.00000001 0.90D-08 0.11D-08 6 5 17791.57 12 1.57459902 -1.68831962 -496.81629206 0.00000306 -0.00000001 0.56D-08 0.33D-09 6 6 19183.23 13 1.57458798 -1.68831742 -496.81628986 0.00000220 0.00000000 0.38D-08 0.20D-09 6 3 21106.02 14 1.57458854 -1.68831772 -496.81629016 -0.00000030 0.00000000 0.19D-08 0.13D-09 6 1 22800.33 Norm of t1 vector: 0.23983434 S-energy: -0.00442337 T1 diagnostic: 0.02238219 D1 diagnostic: 0.14059145 Norm of t2 vector: 0.71907442 P-energy: -1.68389435 Alpha-Beta: -1.30555599 Alpha-Alpha: -0.18998358 Beta-Beta: -0.18835479 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 0.09970796 15 1 1 0.07627559 21 1 1 0.06668735 22 1 1 -0.07147533 27 1 1 0.05636818 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.127972439969 CABS relaxation correction to RHF -0.021994301656 New reference energy -495.149966741625 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004423368539 RCCSD-F12a pair energy -2.020396576161 RCCSD-F12a correlation energy -2.024819944699 Triples (T) contribution -0.068423282509 Total correlation energy -2.093243227209 RHF-RCCSD-F12a energy -497.174786686324 RHF-RCCSD[T]-F12a energy -497.247400795489 RHF-RCCSD-T-F12a energy -497.242269746702 !RHF-RCCSD(T)-F12a energy -497.243209968833 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 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 * 53103.80 52964.86 54.87 72.86 4.49 5.86 0.20 0.50 REAL TIME * 61993.84 SEC DISK USED * 144.83 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.24320997 -495.12797244 -494.99301686 -488.72782014 ********************************************************************************************************************************** Variable memory released