Primary working directories : /scratch/9495833 Secondary working directories : /scratch/9495833 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/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 /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 node148.cluster 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 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 H -1.9918836945 -1.7811517374 -0.4264452082 C -2.1168843251 -0.7054122872 -0.3233853069 H -2.435307692 -0.283405865 -1.2763199933 H -2.8785491185 -0.5019354384 0.4268016334 C -0.77316936 -0.0376178421 0.0752787138 C 0.3011160655 -0.4626142981 -0.9510174759 H -0.0769270629 -0.227598731 -1.9490408349 H 0.3978070714 -1.5487608104 -0.8871495944 C 1.6705712013 0.1856773209 -0.766843598 H 1.5912950821 1.2647878519 -0.916519343 H 2.3206928351 -0.1786436589 -1.5654579785 C 2.3199609528 -0.1010086795 0.5802741322 H 2.4218260938 -1.1743970624 0.7442711869 H 1.7241171502 0.2956031377 1.4046860704 H 3.3114825513 0.348285361 0.6392112904 C -0.9511033557 1.4808835443 0.1524970501 H -1.1304061492 1.9054497636 -0.8363893032 H -0.0607957914 1.948489465 0.5706755024 H -1.794536171 1.7243206672 0.7974207459 O -0.5157802833 -0.5793757013 1.3064263108 } 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= 0.26 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/node148.cluster(x86_64) 64 bit mpp version DATE: 03-Apr-18 TIME: 09:31:25 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1330000000 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 -3.764114668 -3.365888982 -0.805864654 2 C 6.00 -4.000331626 -1.333036033 -0.611109665 3 H 1.00 -4.602064584 -0.535559469 -2.411895243 4 H 1.00 -5.439669490 -0.948520514 0.806538200 5 C 6.00 -1.461078344 -0.071087419 0.142256153 6 C 6.00 0.569026898 -0.874214328 -1.797162576 7 H 1.00 -0.145371081 -0.430099269 -3.683153397 8 H 1.00 0.751746418 -2.926733775 -1.676469771 9 C 6.00 3.156922053 0.350879285 -1.449124386 10 H 1.00 3.007111899 2.390102654 -1.731970552 11 H 1.00 4.385473893 -0.337587590 -2.958286850 12 C 6.00 4.384090836 -0.190878741 1.096559191 13 H 1.00 4.576588055 -2.219288817 1.406468711 14 H 1.00 3.258109232 0.558608974 2.654471974 15 H 1.00 6.257795111 0.658163948 1.207934279 16 C 6.00 -1.797324865 2.798464331 0.288177661 17 H 1.00 -2.136158039 3.600778210 -1.580546722 18 H 1.00 -0.114887396 3.682111459 1.078420409 19 H 1.00 -3.391181896 3.258493824 1.506906821 20 O 8.00 -0.974683479 -1.094861403 2.468787938 Bond lengths in Bohr (Angstrom) 1-2 2.055777000 2-3 2.059339729 2-4 2.056519180 2-5 2.933919152 5-6 2.920220047 ( 1.087870335) ( 1.089755650) ( 1.088263080) ( 1.552563148) ( 1.545313894) 5-16 2.892867446 5-20 2.587941901 6- 7 2.065082089 6- 8 2.064167933 6- 9 2.884299964 ( 1.530839521) ( 1.369479872) ( 1.092794376) ( 1.092310626) ( 1.526305805) 9-10 2.064189184 9-11 2.064194178 9-12 2.877490201 12-13 2.060957672 12-14 2.063167140 ( 1.092321871) ( 1.092324514) ( 1.522702233) ( 1.090611829) ( 1.091781029) 12-15 2.060108154 16-17 2.061709558 16-18 2.058133058 16-19 2.058472282 ( 1.090162283) ( 1.091009709) ( 1.089117108) ( 1.089296617) Bond angles 1-2-3 109.49130494 1-2-4 109.30607405 1-2-5 110.49992881 2-5-6 108.23073848 2- 5-16 109.81669340 2- 5-20 102.90590593 3- 2- 4 109.01912037 3- 2- 5 108.11138433 4-2-5 110.38411022 5-6-7 107.87234374 5-6-8 107.22809472 5-6-9 115.26431289 5-16-17 111.06307726 5-16-18 110.50173585 5-16-19 109.97086882 6- 5-16 112.77480469 6- 5-20 110.95250534 6- 9-10 109.75242067 6- 9-11 107.70547919 6- 9-12 114.16897501 7- 6- 8 107.32959418 7- 6- 9 109.22309964 8- 6- 9 109.62546585 9-12-13 110.98763891 9-12-14 111.52405498 9-12-15 110.98465103 10- 9-11 105.81357037 10- 9-12 109.76564345 11- 9-12 109.28028893 13-12-14 107.15521354 13-12-15 108.21274877 14-12-15 107.80829038 16- 5-20 111.64806717 17-16-18 108.37814741 17-16-19 108.80916510 18-16-19 108.03960307 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 144 NUMBER OF SYMMETRY AOS: 144 NUMBER OF CONTRACTIONS: 48 ( 48A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 332.47015924 Eigenvalues of metric 1 0.199E+00 0.209E+00 0.224E+00 0.229E+00 0.261E+00 0.302E+00 0.342E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4.981 MB (compressed) written to integral file ( 82.7%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 231084. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 231084 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 766864. AND WROTE 221871. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.05 SEC SORT2 READ 666291. AND WROTE 692076. INTEGRALS IN 18 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 230300. Node maximum: 231084. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 0.36 REAL TIME * 1.41 SEC DISK USED * 15.36 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 29 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 -305.64845434 880.681477 -0.23839 0.61658 -2.03815 0 start 2 0.000D+00 0.102D-01 -305.81303126 877.252890 -0.11548 0.12835 -0.59160 1 diag,B 3 0.173D-01 0.363D-02 -305.84142059 876.015007 -0.13381 0.11965 -0.52949 2 diag,B 4 0.511D-02 0.194D-02 -305.85552736 875.581501 -0.11940 0.13570 -0.49586 3 diag,B 5 0.424D-02 0.641D-03 -305.85712704 875.574740 -0.10450 0.15411 -0.48686 4 diag,B 6 0.158D-02 0.147D-03 -305.85718965 875.561577 -0.09991 0.15925 -0.48243 5 diag,B 7 0.357D-03 0.457D-04 -305.85719807 875.559771 -0.09945 0.16081 -0.48288 6 fixocc 8 0.101D-03 0.289D-04 -305.85720461 875.560403 -0.09987 0.16116 -0.48302 7 diag,B 9 0.102D-03 0.183D-04 -305.85720864 875.560919 -0.10062 0.16095 -0.48261 8 diag,B 10 0.109D-03 0.111D-04 -305.85720984 875.560896 -0.10098 0.16085 -0.48256 9 orth 11 0.460D-04 0.103D-04 -305.85721074 875.561079 -0.10113 0.16086 -0.48255 9 diag,B 12 0.318D-04 0.102D-04 -305.85721495 875.561337 -0.10167 0.16106 -0.48234 9 diag,B 13 0.154D-03 0.974D-05 -305.85723532 875.563238 -0.10471 0.16241 -0.48096 9 diag,B 14 0.906D-03 0.718D-05 -305.85725283 875.566713 -0.10942 0.16496 -0.47880 9 diag,B 15 0.149D-02 0.415D-05 -305.85725354 875.567061 -0.10988 0.16534 -0.47873 9 diag,B 16 0.147D-03 0.216D-05 -305.85725452 875.568310 -0.11121 0.16622 -0.47805 9 diag,B 17 0.456D-03 0.120D-05 -305.85725452 875.568375 -0.11126 0.16631 -0.47806 9 diag,B 18 0.203D-04 0.175D-06 -305.85725452 875.568396 -0.11127 0.16633 -0.47805 9 diag,B 19 0.643D-05 0.439D-07 -305.85725452 875.568398 -0.11127 0.16634 -0.47805 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.857254522688 Nuclear energy 332.47015924 One-electron energy -1076.11161263 Two-electron energy 437.78419887 Virial quotient -1.00809684 !RHF STATE 1.1 Dipole moment -0.11126554 0.16633607 -0.47805308 Dipole moment /Debye -0.28279027 0.42275642 -1.21501014 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.255743 -11.100185 -11.045360 -11.043344 -11.041541 -11.036172 -11.032242 -1.260712 -1.031955 -0.979512 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.906497 -0.891487 -0.782971 -0.688714 -0.608920 -0.595658 -0.578778 -0.557154 -0.537528 -0.521942 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.508630 -0.475488 -0.475196 -0.460075 -0.435976 -0.430534 -0.418109 -0.333775 -0.474822 0.555483 31.1 0.593496 HOMO 29.1 -0.474822 = -12.9206eV LUMO 30.1 0.555483 = 15.1155eV LUMO-HOMO 1.030305 = 28.0360eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 0.69 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.57 0.12 0.36 REAL TIME * 1.77 SEC DISK USED * 58.16 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 -3.764114668 -3.365888982 -0.805864654 2 C 6.00 -4.000331626 -1.333036033 -0.611109665 3 H 1.00 -4.602064584 -0.535559469 -2.411895243 4 H 1.00 -5.439669490 -0.948520514 0.806538200 5 C 6.00 -1.461078344 -0.071087419 0.142256153 6 C 6.00 0.569026898 -0.874214328 -1.797162576 7 H 1.00 -0.145371081 -0.430099269 -3.683153397 8 H 1.00 0.751746418 -2.926733775 -1.676469771 9 C 6.00 3.156922053 0.350879285 -1.449124386 10 H 1.00 3.007111899 2.390102654 -1.731970552 11 H 1.00 4.385473893 -0.337587590 -2.958286850 12 C 6.00 4.384090836 -0.190878741 1.096559191 13 H 1.00 4.576588055 -2.219288817 1.406468711 14 H 1.00 3.258109232 0.558608974 2.654471974 15 H 1.00 6.257795111 0.658163948 1.207934279 16 C 6.00 -1.797324865 2.798464331 0.288177661 17 H 1.00 -2.136158039 3.600778210 -1.580546722 18 H 1.00 -0.114887396 3.682111459 1.078420409 19 H 1.00 -3.391181896 3.258493824 1.506906821 20 O 8.00 -0.974683479 -1.094861403 2.468787938 Bond lengths in Bohr (Angstrom) 1-2 2.055777000 2-3 2.059339729 2-4 2.056519180 2-5 2.933919152 5-6 2.920220047 ( 1.087870335) ( 1.089755650) ( 1.088263080) ( 1.552563148) ( 1.545313894) 5-16 2.892867446 5-20 2.587941901 6- 7 2.065082089 6- 8 2.064167933 6- 9 2.884299964 ( 1.530839521) ( 1.369479872) ( 1.092794376) ( 1.092310626) ( 1.526305805) 9-10 2.064189184 9-11 2.064194178 9-12 2.877490201 12-13 2.060957672 12-14 2.063167140 ( 1.092321871) ( 1.092324514) ( 1.522702233) ( 1.090611829) ( 1.091781029) 12-15 2.060108154 16-17 2.061709558 16-18 2.058133058 16-19 2.058472282 ( 1.090162283) ( 1.091009709) ( 1.089117108) ( 1.089296617) Bond angles 1-2-3 109.49130494 1-2-4 109.30607405 1-2-5 110.49992881 2-5-6 108.23073848 2- 5-16 109.81669340 2- 5-20 102.90590593 3- 2- 4 109.01912037 3- 2- 5 108.11138433 4-2-5 110.38411022 5-6-7 107.87234374 5-6-8 107.22809472 5-6-9 115.26431289 5-16-17 111.06307726 5-16-18 110.50173585 5-16-19 109.97086882 6- 5-16 112.77480469 6- 5-20 110.95250534 6- 9-10 109.75242067 6- 9-11 107.70547919 6- 9-12 114.16897501 7- 6- 8 107.32959418 7- 6- 9 109.22309964 8- 6- 9 109.62546585 9-12-13 110.98763891 9-12-14 111.52405498 9-12-15 110.98465103 10- 9-11 105.81357037 10- 9-12 109.76564345 11- 9-12 109.28028893 13-12-14 107.15521354 13-12-15 108.21274877 14-12-15 107.80829038 16- 5-20 111.64806717 17-16-18 108.37814741 17-16-19 108.80916510 18-16-19 108.03960307 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 280 NUMBER OF SYMMETRY AOS: 273 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 332.47015924 Eigenvalues of metric 1 0.204E-02 0.320E-02 0.446E-02 0.466E-02 0.614E-02 0.791E-02 0.150E-01 0.159E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 352.059 MB (compressed) written to integral file ( 48.1%) Node minimum: 114.819 MB, node maximum: 121.111 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 29777220. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 91614899. AND WROTE 27634825. INTEGRALS IN 80 RECORDS. CPU TIME: 1.20 SEC, REAL TIME: 1.59 SEC SORT2 READ 82962261. AND WROTE 89331661. INTEGRALS IN 1329 RECORDS. CPU TIME: 0.41 SEC, REAL TIME: 0.68 SEC Node minimum: 29772765. Node maximum: 29781676. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 0.75 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.13 4.56 0.12 0.36 REAL TIME * 7.35 SEC DISK USED * 1.38 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 163 Previous basis size: 48 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999829 < 3.1| 3.1> = 0.999829 < 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> = 0.999734 < 9.1| 9.1> = 0.999883 <10.1|10.1> = 0.999873 <11.1|11.1> = 0.999865 <12.1|12.1> = 0.999864 <13.1|13.1> = 0.999795 <14.1|14.1> = 0.999497 <15.1|15.1> = 0.999486 <16.1|16.1> = 0.999336 <17.1|17.1> = 0.999153 <18.1|18.1> = 0.999442 <19.1|19.1> = 0.999443 <20.1|20.1> = 0.999564 <21.1|21.1> = 0.999571 <22.1|22.1> = 0.999405 <23.1|23.1> = 0.998947 <24.1|24.1> = 0.998761 <25.1|25.1> = 0.999097 <26.1|26.1> = 0.998590 <27.1|27.1> = 0.998941 <28.1|28.1> = 0.996790 <29.1|29.1> = 0.995777 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 -309.28901872 878.178810 -0.11046 0.17674 -0.49289 0 start 2 0.000D+00 0.103D-01 -309.58868899 873.809095 -0.09149 0.14001 -0.40479 1 diag,B 3 0.192D-01 0.235D-02 -309.61490323 873.602750 -0.13435 0.22110 -0.60357 2 diag,B 4 0.598D-02 0.720D-03 -309.61824566 873.406544 -0.13412 0.22205 -0.60489 3 diag,B 5 0.179D-02 0.263D-03 -309.61891636 873.349756 -0.14243 0.23506 -0.63309 4 diag,B 6 0.752D-03 0.884D-04 -309.61900473 873.363852 -0.14453 0.23726 -0.63936 5 diag,B 7 0.312D-03 0.187D-04 -309.61900874 873.358210 -0.14504 0.23718 -0.63965 6 diag,B 8 0.577D-04 0.697D-05 -309.61900966 873.363172 -0.14522 0.23696 -0.63983 7 orth 9 0.245D-04 0.317D-05 -309.61901002 873.363307 -0.14522 0.23683 -0.63982 8 diag,B 10 0.732D-05 0.233D-05 -309.61901039 873.363468 -0.14516 0.23676 -0.63990 9 diag,B 11 0.789D-05 0.158D-05 -309.61901063 873.363383 -0.14502 0.23675 -0.63996 9 diag,B 12 0.800D-05 0.110D-05 -309.61901072 873.363262 -0.14493 0.23676 -0.64000 9 diag,B 13 0.405D-05 0.980D-06 -309.61901085 873.363133 -0.14480 0.23671 -0.64001 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.619010852953 Nuclear energy 332.47015924 One-electron energy -1078.77073683 Two-electron energy 436.68156674 Virial quotient -1.00035197 !RHF STATE 1.1 Dipole moment -0.14479604 0.23670574 -0.64001010 Dipole moment /Debye -0.36801072 0.60160658 -1.62663688 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.585581 -11.284890 -11.230860 -11.224179 -11.223212 -11.221551 -11.214052 -1.341459 -1.076488 -1.023145 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.945695 -0.929133 -0.819125 -0.740254 -0.646102 -0.637916 -0.618110 -0.593517 -0.570316 -0.553266 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.538975 -0.532977 -0.516090 -0.507191 -0.487865 -0.471604 -0.459971 -0.422337 -0.575812 0.173695 31.1 0.206131 HOMO 29.1 -0.575812 = -15.6687eV LUMO 30.1 0.173695 = 4.7265eV LUMO-HOMO 0.749508 = 20.3951eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 1.54 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.92 3.79 4.56 0.12 0.36 REAL TIME * 11.38 SEC DISK USED * 1.39 GB SF USED * 0.11 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 -3.764114668 -3.365888982 -0.805864654 2 C 6.00 -4.000331626 -1.333036033 -0.611109665 3 H 1.00 -4.602064584 -0.535559469 -2.411895243 4 H 1.00 -5.439669490 -0.948520514 0.806538200 5 C 6.00 -1.461078344 -0.071087419 0.142256153 6 C 6.00 0.569026898 -0.874214328 -1.797162576 7 H 1.00 -0.145371081 -0.430099269 -3.683153397 8 H 1.00 0.751746418 -2.926733775 -1.676469771 9 C 6.00 3.156922053 0.350879285 -1.449124386 10 H 1.00 3.007111899 2.390102654 -1.731970552 11 H 1.00 4.385473893 -0.337587590 -2.958286850 12 C 6.00 4.384090836 -0.190878741 1.096559191 13 H 1.00 4.576588055 -2.219288817 1.406468711 14 H 1.00 3.258109232 0.558608974 2.654471974 15 H 1.00 6.257795111 0.658163948 1.207934279 16 C 6.00 -1.797324865 2.798464331 0.288177661 17 H 1.00 -2.136158039 3.600778210 -1.580546722 18 H 1.00 -0.114887396 3.682111459 1.078420409 19 H 1.00 -3.391181896 3.258493824 1.506906821 20 O 8.00 -0.974683479 -1.094861403 2.468787938 Bond lengths in Bohr (Angstrom) 1-2 2.055777000 2-3 2.059339729 2-4 2.056519180 2-5 2.933919152 5-6 2.920220047 ( 1.087870335) ( 1.089755650) ( 1.088263080) ( 1.552563148) ( 1.545313894) 5-16 2.892867446 5-20 2.587941901 6- 7 2.065082089 6- 8 2.064167933 6- 9 2.884299964 ( 1.530839521) ( 1.369479872) ( 1.092794376) ( 1.092310626) ( 1.526305805) 9-10 2.064189184 9-11 2.064194178 9-12 2.877490201 12-13 2.060957672 12-14 2.063167140 ( 1.092321871) ( 1.092324514) ( 1.522702233) ( 1.090611829) ( 1.091781029) 12-15 2.060108154 16-17 2.061709558 16-18 2.058133058 16-19 2.058472282 ( 1.090162283) ( 1.091009709) ( 1.089117108) ( 1.089296617) Bond angles 1-2-3 109.49130494 1-2-4 109.30607405 1-2-5 110.49992881 2-5-6 108.23073848 2- 5-16 109.81669340 2- 5-20 102.90590593 3- 2- 4 109.01912037 3- 2- 5 108.11138433 4-2-5 110.38411022 5-6-7 107.87234374 5-6-8 107.22809472 5-6-9 115.26431289 5-16-17 111.06307726 5-16-18 110.50173585 5-16-19 109.97086882 6- 5-16 112.77480469 6- 5-20 110.95250534 6- 9-10 109.75242067 6- 9-11 107.70547919 6- 9-12 114.16897501 7- 6- 8 107.32959418 7- 6- 9 109.22309964 8- 6- 9 109.62546585 9-12-13 110.98763891 9-12-14 111.52405498 9-12-15 110.98465103 10- 9-11 105.81357037 10- 9-12 109.76564345 11- 9-12 109.28028893 13-12-14 107.15521354 13-12-15 108.21274877 14-12-15 107.80829038 16- 5-20 111.64806717 17-16-18 108.37814741 17-16-19 108.80916510 18-16-19 108.03960307 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 416 NUMBER OF CONTRACTIONS: 327 ( 327A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 332.47015924 Eigenvalues of metric 1 0.335E-04 0.752E-04 0.136E-03 0.170E-03 0.257E-03 0.306E-03 0.363E-03 0.514E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6170.083 MB (compressed) written to integral file ( 49.2%) Node minimum: 2046.558 MB, node maximum: 2074.083 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 479353878. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 1566755918. AND WROTE 444740944. INTEGRALS IN 1280 RECORDS. CPU TIME: 19.04 SEC, REAL TIME: 25.21 SEC SORT2 READ 1335481309. AND WROTE 1438008006. INTEGRALS IN 23736 RECORDS. CPU TIME: 6.70 SEC, REAL TIME: 9.96 SEC Node minimum: 479318126. Node maximum: 479353878. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 1.91 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 51.81 42.89 3.79 4.56 0.12 0.36 REAL TIME * 66.48 SEC DISK USED * 22.18 GB SF USED * 0.11 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 327 Previous basis size: 163 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999999 < 3.1| 3.1> = 0.999999 < 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> = 0.999950 < 9.1| 9.1> = 0.999951 <10.1|10.1> = 0.999949 <11.1|11.1> = 0.999955 <12.1|12.1> = 0.999953 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999934 <15.1|15.1> = 0.999935 <16.1|16.1> = 0.999925 <17.1|17.1> = 0.999920 <18.1|18.1> = 0.999925 <19.1|19.1> = 0.999925 <20.1|20.1> = 0.999930 <21.1|21.1> = 0.999920 <22.1|22.1> = 0.999900 <23.1|23.1> = 0.999905 <24.1|24.1> = 0.999915 <25.1|25.1> = 0.999895 <26.1|26.1> = 0.999901 <27.1|27.1> = 0.999884 <28.1|28.1> = 0.999850 <29.1|29.1> = 0.999849 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 -309.66953071 873.364174 -0.14413 0.23679 -0.63972 0 start 2 0.000D+00 0.264D-02 -309.69689824 873.707771 -0.13364 0.23033 -0.63665 1 diag,B 3 0.875D-02 0.409D-03 -309.69843839 873.522360 -0.12984 0.23538 -0.64924 2 diag,B 4 0.204D-02 0.823D-04 -309.69859826 873.511898 -0.12895 0.24100 -0.66370 3 diag,B 5 0.471D-03 0.259D-04 -309.69861816 873.476275 -0.12879 0.24401 -0.66996 4 diag,B 6 0.138D-03 0.767D-05 -309.69861998 873.480516 -0.12883 0.24491 -0.67210 5 diag,B 7 0.561D-04 0.272D-05 -309.69862030 873.479889 -0.12880 0.24516 -0.67256 6 diag,B 8 0.255D-04 0.142D-05 -309.69862046 873.480140 -0.12877 0.24515 -0.67260 7 orth 9 0.532D-05 0.122D-05 -309.69862062 873.480226 -0.12871 0.24514 -0.67263 8 diag,B 10 0.264D-05 0.116D-05 -309.69862087 873.480135 -0.12862 0.24510 -0.67266 9 diag,B 11 0.352D-05 0.112D-05 -309.69862143 873.480002 -0.12842 0.24502 -0.67275 9 diag,B 12 0.767D-05 0.106D-05 -309.69862208 873.479815 -0.12818 0.24492 -0.67285 9 diag,B 13 0.931D-05 0.100D-05 -309.69862286 873.479612 -0.12790 0.24478 -0.67297 9 diag,B 14 0.121D-04 0.933D-06 -309.69862521 873.478900 -0.12683 0.24420 -0.67341 9 diag,B 15 0.468D-04 0.604D-06 -309.69862646 873.477822 -0.12561 0.24355 -0.67388 9 diag,B 16 0.533D-04 0.235D-06 -309.69862653 873.477775 -0.12534 0.24340 -0.67398 9 diag,B 17 0.117D-04 0.101D-06 -309.69862654 873.477680 -0.12524 0.24335 -0.67401 9 diag,B 18 0.448D-05 0.424D-07 -309.69862654 873.477716 -0.12525 0.24335 -0.67403 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.698626541657 Nuclear energy 332.47015924 One-electron energy -1078.90764388 Two-electron energy 436.73885811 Virial quotient -1.00076222 !RHF STATE 1.1 Dipole moment -0.12525107 0.24334978 -0.67403384 Dipole moment /Debye -0.31833562 0.61849293 -1.71311093 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.587872 -11.286877 -11.224296 -11.221156 -11.219151 -11.215491 -11.207750 -1.342828 -1.076366 -1.022996 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.945426 -0.929029 -0.819498 -0.742356 -0.647770 -0.639160 -0.620095 -0.595025 -0.572024 -0.554831 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.540510 -0.535485 -0.518449 -0.508790 -0.489359 -0.473287 -0.461650 -0.426249 -0.582394 0.047707 31.1 0.055392 HOMO 29.1 -0.582394 = -15.8478eV LUMO 30.1 0.047707 = 1.2982eV LUMO-HOMO 0.630101 = 17.1459eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 4.95 700 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 * 147.02 95.21 42.89 3.79 4.56 0.12 0.36 REAL TIME * 166.65 SEC DISK USED * 22.23 GB SF USED * 0.43 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: 789 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 748 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 803 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.14D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 7 ( 7 ) Number of closed-shell orbitals: 21 ( 21 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 298 ( 298 ) Memory could be reduced to 982.81 Mwords without degradation in triples Number of N-1 electron functions: 43 Number of N-2 electron functions: 903 Number of singly external CSFs: 12857 Number of doubly external CSFs: 60950253 Total number of CSFs: 60963110 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 122.76 sec, npass= 1 Memory used: 449.21 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= 4.51D-17, Step= 9.06D-08, 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: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 789 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 9.81 sec Construction of ABS: Pseudo-inverse stability 1.76E-10 Smallest eigenvalue of S 3.69E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.49E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.69E-05 (threshold= 3.69E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 4.89E-10 Smallest eigenvalue of S 2.20E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.20E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.20E-06 (threshold= 2.20E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 0.90 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.11 sec TOTAL ALPHA BETA Singles Contributions MO -0.003559535 -0.001778819 -0.001780715 Singles Contributions CABS -0.013879319 -0.007267985 -0.006611335 Pure DF-RHF relaxation -0.013572711 CPU time for singles 3.10 sec AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 803 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 167.82 sec CPU time for F12 matrices 39.89 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 1.35729646 -1.37937863 -311.09157788 -1.3930E+00 3.56E-01 1.73 1 1 1 0 0 2 1.35770345 -1.37926913 -311.09146838 1.0951E-04 1.25E-04 11.28 0 0 0 1 1 3 1.35796906 -1.37959800 -311.09179726 -3.2888E-04 1.02E-06 22.23 0 0 0 2 2 4 1.35797562 -1.37960016 -311.09179941 -2.1540E-06 6.70E-09 34.56 0 0 0 3 3 5 1.35797635 -1.37960017 -311.09179942 -1.4005E-08 6.77E-11 47.91 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.36043609 -1.38730617 -311.09950542 -7.7060E-03 3.56E-04 58.69 1 1 1 1 1 7 1.36043338 -1.38730747 -311.09950672 -1.2994E-06 2.03E-08 70.87 1 1 1 2 2 8 1.36043389 -1.38730718 -311.09950643 2.9130E-07 5.74E-11 84.40 1 1 1 3 3 CPU time for iterative RMP2-F12 84.40 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.230009621 -0.203721133 -0.014418287 -0.011870201 RMP2-F12/3*C(FIX) -0.222302613 -0.197915626 -0.013405505 -0.010981482 RMP2-F12/3*C(DX) -0.223736812 -0.199272006 -0.013457280 -0.011007526 RMP2-F12/3*C(FIX,DX) -0.237764142 -0.213730091 -0.013351602 -0.010682449 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.153738023 -0.882521009 -0.142680447 -0.128536567 RMP2-F12/3C(FIX) -1.383747644 -1.086242142 -0.157098734 -0.140406768 RMP2-F12/3*C(FIX) -1.376040636 -1.080436635 -0.156085952 -0.139518049 RMP2-F12/3*C(DX) -1.377474835 -1.081793015 -0.156137727 -0.139544093 RMP2-F12/3*C(FIX,DX) -1.391502165 -1.096251101 -0.156032048 -0.139219016 Reference energy -309.698626541656 CABS relaxation correction to RHF -0.013572711317 New reference energy -309.712199252974 RMP2-F12 singles (MO) energy -0.003559534915 RMP2-F12 pair energy -1.383747644193 RMP2-F12 correlation energy -1.387307179108 RMP2-F12/3C(FIX) energy -311.099506432082 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.35385354 -1.15305636 -310.85168290 -1.15305636 -0.00423585 0.97D-05 0.16D-02 1 1 451.59 2 1.35761977 -1.15762186 -310.85624840 -0.00456550 -0.00000542 0.31D-06 0.22D-05 2 2 463.62 3 1.35769622 -1.15767216 -310.85629870 -0.00005031 -0.00000004 0.15D-07 0.10D-07 3 3 476.26 4 1.35769689 -1.15767201 -310.85629855 0.00000016 0.00000000 0.51D-09 0.12D-09 4 4 489.79 Norm of t1 vector: 0.03205505 S-energy: -0.00296686 T1 diagnostic: 0.00037266 Norm of t2 vector: 0.59721802 P-energy: -1.15470515 Alpha-Beta: -0.88388933 Alpha-Alpha: -0.14265521 Beta-Beta: -0.12816061 Spin contamination 0.00000000 Reference energy -309.712199252974 RHF-RMP2 correlation energy -1.157672007692 !RHF-RMP2 energy -310.869871260666 (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 1.37414726 -1.17144379 -310.87007033 -1.17144379 -0.03235908 0.55D-02 0.66D-02 1 1 1080.38 2 1.40490492 -1.20251474 -310.90114128 -0.03107095 -0.00251445 0.29D-03 0.74D-03 2 2 1666.82 3 1.41716862 -1.20904644 -310.90767298 -0.00653171 -0.00040911 0.28D-03 0.55D-04 3 3 2245.79 4 1.42255714 -1.21104913 -310.90967568 -0.00200269 -0.00011115 0.75D-04 0.17D-04 4 4 2830.97 5 1.42644800 -1.21168639 -310.91031293 -0.00063725 -0.00003658 0.34D-04 0.31D-05 5 5 3422.16 6 1.42918088 -1.21193092 -310.91055747 -0.00024454 -0.00000706 0.48D-05 0.11D-05 6 6 4009.84 7 1.43053453 -1.21206849 -310.91069503 -0.00013757 -0.00000111 0.69D-06 0.19D-06 6 1 4602.46 8 1.43077062 -1.21208757 -310.91071411 -0.00001908 -0.00000025 0.16D-06 0.42D-07 6 2 5184.42 9 1.43087534 -1.21209187 -310.91071841 -0.00000430 -0.00000008 0.65D-07 0.88D-08 6 3 5766.96 10 1.43086983 -1.21208790 -310.91071445 0.00000396 -0.00000004 0.33D-07 0.30D-08 6 5 6350.30 11 1.43089416 -1.21208768 -310.91071422 0.00000023 -0.00000002 0.22D-07 0.11D-08 6 4 6948.86 12 1.43090011 -1.21208755 -310.91071409 0.00000013 -0.00000002 0.18D-07 0.71D-09 6 6 7543.17 13 1.43091067 -1.21208810 -310.91071464 -0.00000055 -0.00000001 0.14D-07 0.58D-09 6 1 8138.08 14 1.43090694 -1.21208670 -310.91071325 0.00000140 -0.00000001 0.80D-08 0.44D-09 6 3 8728.53 15 1.43091092 -1.21208611 -310.91071265 0.00000059 0.00000000 0.40D-08 0.29D-09 6 2 9329.02 Norm of t1 vector: 0.14968083 S-energy: -0.00366143 T1 diagnostic: 0.01537935 D1 diagnostic: 0.07712351 Norm of t2 vector: 0.63914519 P-energy: -1.20842468 Alpha-Beta: -0.95435911 Alpha-Alpha: -0.13301184 Beta-Beta: -0.12105373 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 20 1 1 0.06714099 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.698626541656 CABS relaxation correction to RHF -0.013572711317 New reference energy -309.712199252974 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003661425217 RCCSD-F12a pair energy -1.430879294773 RCCSD-F12a correlation energy -1.434540719989 Triples (T) contribution -0.045959552475 Total correlation energy -1.480500272465 RHF-RCCSD-F12a energy -311.146739972963 RHF-RCCSD[T]-F12a energy -311.194499817125 RHF-RCCSD-T-F12a energy -311.192113752214 !RHF-RCCSD(T)-F12a energy -311.192699525438 Program statistics: Available memory in ccsd: 1329995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (15 integral passes) Max. memory used in cckint: 449214363 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.07 500 610 700 900 950 970 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 6.24 700 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 * 24023.48 23876.45 95.21 42.89 3.79 4.56 0.12 0.36 REAL TIME * 25310.02 SEC DISK USED * 45.44 GB SF USED * 55.84 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.19269953 -309.69862654 -309.61901085 -305.85725452 ********************************************************************************************************************************** Variable memory released