Primary working directories : /scratch/8704946 Secondary working directories : /scratch/8704946 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/ts-15/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /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 23 Number of processes for MPI-2 version of Molpro: nprocs(total)= 24 nprocs(compute)= 23 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 1.997845041 -1.0518446158 -0.6975959365 H 2.1910077124 -1.961200623 -0.1291506882 H 1.6590558698 -1.3305755778 -1.6947919044 H 2.9297529555 -0.4953661068 -0.7887317419 C 0.9459166847 -0.2145151881 0.0087240209 C -0.3787467826 -1.0046483695 0.1563613551 H -0.2297261584 -1.7722943484 0.9222913731 H -0.5675027432 -1.5144580958 -0.7898764131 C -1.5536885022 -0.1287691868 0.5013387013 H -1.0664141945 1.0364799045 0.0363636806 H -1.6439346905 0.1061051659 1.5605052075 C -2.8598641599 -0.4099463358 -0.1850647945 H -3.2514210561 -1.3882946961 0.1137015947 H -3.6131175849 0.3363044168 0.0633376608 H -2.7348204062 -0.4258058228 -1.2684795831 C 1.4593008713 0.3068781558 1.3439181541 H 0.7091712573 0.8972888979 1.8639074726 H 1.7448759594 -0.5329682624 1.9777637503 H 2.3347771027 0.9351407314 1.1838013336 O 0.6732829466 0.851723858 -0.9081190789 O -0.2016011223 1.7600640988 -0.330696164 } 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= 0.32 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: 25-Jan-18 TIME: 07:22:50 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2216000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.775379981 -1.987698257 -1.318265270 2 H 1.00 4.140404528 -3.706132066 -0.244059430 3 H 1.00 3.135161231 -2.514423439 -3.202692549 4 H 1.00 5.536430719 -0.936106277 -1.490486983 5 C 6.00 1.787523477 -0.405374957 0.016486010 6 C 6.00 -0.715727692 -1.898510277 0.295480139 7 H 1.00 -0.434119525 -3.349150943 1.742878109 8 H 1.00 -1.072424763 -2.861911039 -1.492650098 9 C 6.00 -2.936045763 -0.243338497 0.947392845 10 H 1.00 -2.015230770 1.958663160 0.068717397 11 H 1.00 -3.106586343 0.200509705 2.948927469 12 C 6.00 -5.404360035 -0.774686303 -0.349721778 13 H 1.00 -6.144295334 -2.623496765 0.214864875 14 H 1.00 -6.827802716 0.635523245 0.119690833 15 H 1.00 -5.168061586 -0.804656390 -2.397079015 16 C 6.00 2.757678990 0.579915670 2.539637254 17 H 1.00 1.340139457 1.695630278 3.522274658 18 H 1.00 3.297337697 -1.007164053 3.737431841 19 H 1.00 4.412089302 1.767159877 2.237060315 20 O 8.00 1.272320378 1.609524831 -1.716096354 21 O 8.00 -0.380970909 3.326039120 -0.624925183 Bond lengths in Bohr (Angstrom) 1-2 2.059168732 1-3 2.058733988 1-4 2.058350241 1-5 2.869996774 5-6 2.928063733 ( 1.089665162) ( 1.089435106) ( 1.089232035) ( 1.518736883) ( 1.549464594) 5-16 2.877202033 5-20 2.706861104 6- 7 2.068483112 6- 8 2.062227818 6- 9 2.845065224 ( 1.522549742) ( 1.432409204) ( 1.094594120) ( 1.091283961) ( 1.505543675) 9-10 2.543380052 9-11 2.057237509 9-12 2.838558117 10-21 2.240906589 12-13 2.069870155 ( 1.345898758) ( 1.088643203) ( 1.502100262) ( 1.185836694) ( 1.095328112) 12-14 2.057967015 12-15 2.061166374 16-17 2.054218509 16-18 2.060282854 16-19 2.058682853 ( 1.089029241) ( 1.090722269) ( 1.087045617) ( 1.090254730) ( 1.089408047) 20-21 2.621153927 ( 1.387054920) Bond angles 1- 5- 6 110.81251480 1- 5-16 111.29053250 1- 5-20 104.15505036 2- 1- 3 108.60938290 2-1-4 108.56235063 2-1-5 109.89339096 3-1-4 108.67416805 3-1-5 110.57048655 4-1-5 110.47717217 5-6-7 107.93311518 5-6-8 107.66672528 5-6-9 113.10090592 5-16-17 111.88855491 5-16-18 109.53361498 5-16-19 109.85079844 5-20-21 109.94135193 6- 5-16 112.29259563 6- 5-20 106.13203976 6- 9-10 98.16235819 6- 9-11 114.40252983 6- 9-12 117.71086153 7- 6- 8 107.61722520 7- 6- 9 110.72657813 8- 6- 9 109.60171401 9-10-21 154.06073811 9-12-13 110.69580956 9-12-14 111.65119323 9-12-15 110.91196368 10- 9-11 100.33147363 10- 9-12 108.60343150 10-21-20 100.90962142 11- 9-12 114.38653424 13-12-14 107.61295662 13-12-15 107.39346157 14-12-15 108.41071519 16- 5-20 111.75128514 17-16-18 108.72568099 17-16-19 108.15765077 18-16-19 108.61430028 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 422.55698675 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.223E+00 0.226E+00 0.272E+00 0.306E+00 0.337E+00 0.356E+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 (100.0%) Node minimum: 0.262 MB, node maximum: 0.524 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 44919. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 44919 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 1129497. AND WROTE 42541. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.11 SEC SORT2 READ 959735. AND WROTE 1024596. INTEGRALS IN 46 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 43865. Node maximum: 45234. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.40 0.26 REAL TIME * 1.75 SEC DISK USED * 100.96 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.51194221 1117.467401 -0.32010 -1.92158 0.92170 0 start 2 0.000D+00 0.651D-02 -379.57513636 1114.078928 -0.15429 -1.01236 0.59591 1 diag,B 3 0.106D-01 0.206D-02 -379.58465075 1112.975342 -0.12636 -0.83419 0.51375 2 diag,B 4 0.362D-02 0.798D-03 -379.58749196 1112.779152 -0.11162 -0.76953 0.49448 3 diag,B 5 0.179D-02 0.449D-03 -379.58888459 1112.725469 -0.09657 -0.75249 0.48584 4 diag,B 6 0.140D-02 0.284D-03 -379.58977836 1112.666123 -0.06340 -0.72434 0.47017 5 diag,B 7 0.144D-02 0.182D-03 -379.59012724 1112.617293 -0.03507 -0.70343 0.45893 6 fixocc 8 0.868D-03 0.132D-03 -379.59045895 1112.557411 0.01556 -0.66695 0.44258 7 diag,B 9 0.134D-02 0.625D-04 -379.59053173 1112.523123 0.04462 -0.64485 0.43327 8 diag,B 10 0.746D-03 0.209D-04 -379.59053691 1112.513762 0.04984 -0.63985 0.43095 9 orth 11 0.153D-03 0.133D-04 -379.59053902 1112.512224 0.05112 -0.63851 0.43036 9 diag,B 12 0.612D-04 0.111D-04 -379.59054199 1112.511123 0.05173 -0.63772 0.42997 9 diag,B 13 0.958D-04 0.793D-05 -379.59054431 1112.508069 0.05401 -0.63578 0.42914 9 diag,B 14 0.138D-03 0.391D-05 -379.59054471 1112.507270 0.05468 -0.63540 0.42895 9 diag,B 15 0.620D-04 0.157D-05 -379.59054474 1112.507100 0.05483 -0.63532 0.42891 9 diag,B 16 0.165D-04 0.703D-06 -379.59054475 1112.506892 0.05490 -0.63527 0.42887 9 diag,B 17 0.526D-05 0.254D-06 -379.59054475 1112.506892 0.05491 -0.63527 0.42886 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.590544747354 Nuclear energy 422.55698675 One-electron energy -1358.40097730 Two-electron energy 556.25344580 Virial quotient -1.00852778 !RHF STATE 1.1 Dipole moment 0.05490852 -0.63526927 0.42886497 Dipole moment /Debye 0.13955440 -1.61458767 1.08999463 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.319623 -20.317747 -11.113647 -11.048342 -11.047206 -11.045694 -11.040787 -11.027510 -1.414669 -1.127621 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.038512 -0.978149 -0.911804 -0.901000 -0.764202 -0.724437 -0.632019 -0.606709 -0.587922 -0.574027 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.539692 -0.534783 -0.518963 -0.504987 -0.497848 -0.491736 -0.461372 -0.453994 -0.432350 -0.412337 31.1 32.1 33.1 34.1 35.1 -0.392631 -0.329342 -0.310761 0.475292 0.550118 HOMO 33.1 -0.310761 = -8.4562eV LUMO 34.1 0.475292 = 12.9334eV LUMO-HOMO 0.786053 = 21.3896eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.52 0.12 0.26 REAL TIME * 2.33 SEC DISK USED * 432.44 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.775379981 -1.987698257 -1.318265270 2 H 1.00 4.140404528 -3.706132066 -0.244059430 3 H 1.00 3.135161231 -2.514423439 -3.202692549 4 H 1.00 5.536430719 -0.936106277 -1.490486983 5 C 6.00 1.787523477 -0.405374957 0.016486010 6 C 6.00 -0.715727692 -1.898510277 0.295480139 7 H 1.00 -0.434119525 -3.349150943 1.742878109 8 H 1.00 -1.072424763 -2.861911039 -1.492650098 9 C 6.00 -2.936045763 -0.243338497 0.947392845 10 H 1.00 -2.015230770 1.958663160 0.068717397 11 H 1.00 -3.106586343 0.200509705 2.948927469 12 C 6.00 -5.404360035 -0.774686303 -0.349721778 13 H 1.00 -6.144295334 -2.623496765 0.214864875 14 H 1.00 -6.827802716 0.635523245 0.119690833 15 H 1.00 -5.168061586 -0.804656390 -2.397079015 16 C 6.00 2.757678990 0.579915670 2.539637254 17 H 1.00 1.340139457 1.695630278 3.522274658 18 H 1.00 3.297337697 -1.007164053 3.737431841 19 H 1.00 4.412089302 1.767159877 2.237060315 20 O 8.00 1.272320378 1.609524831 -1.716096354 21 O 8.00 -0.380970909 3.326039120 -0.624925183 Bond lengths in Bohr (Angstrom) 1-2 2.059168732 1-3 2.058733988 1-4 2.058350241 1-5 2.869996774 5-6 2.928063733 ( 1.089665162) ( 1.089435106) ( 1.089232035) ( 1.518736883) ( 1.549464594) 5-16 2.877202033 5-20 2.706861104 6- 7 2.068483112 6- 8 2.062227818 6- 9 2.845065224 ( 1.522549742) ( 1.432409204) ( 1.094594120) ( 1.091283961) ( 1.505543675) 9-10 2.543380052 9-11 2.057237509 9-12 2.838558117 10-21 2.240906589 12-13 2.069870155 ( 1.345898758) ( 1.088643203) ( 1.502100262) ( 1.185836694) ( 1.095328112) 12-14 2.057967015 12-15 2.061166374 16-17 2.054218509 16-18 2.060282854 16-19 2.058682853 ( 1.089029241) ( 1.090722269) ( 1.087045617) ( 1.090254730) ( 1.089408047) 20-21 2.621153927 ( 1.387054920) Bond angles 1- 5- 6 110.81251480 1- 5-16 111.29053250 1- 5-20 104.15505036 2- 1- 3 108.60938290 2-1-4 108.56235063 2-1-5 109.89339096 3-1-4 108.67416805 3-1-5 110.57048655 4-1-5 110.47717217 5-6-7 107.93311518 5-6-8 107.66672528 5-6-9 113.10090592 5-16-17 111.88855491 5-16-18 109.53361498 5-16-19 109.85079844 5-20-21 109.94135193 6- 5-16 112.29259563 6- 5-20 106.13203976 6- 9-10 98.16235819 6- 9-11 114.40252983 6- 9-12 117.71086153 7- 6- 8 107.61722520 7- 6- 9 110.72657813 8- 6- 9 109.60171401 9-10-21 154.06073811 9-12-13 110.69580956 9-12-14 111.65119323 9-12-15 110.91196368 10- 9-11 100.33147363 10- 9-12 108.60343150 10-21-20 100.90962142 11- 9-12 114.38653424 13-12-14 107.61295662 13-12-15 107.39346157 14-12-15 108.41071519 16- 5-20 111.75128514 17-16-18 108.72568099 17-16-19 108.15765077 18-16-19 108.61430028 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 422.55698675 Eigenvalues of metric 1 0.173E-02 0.281E-02 0.375E-02 0.444E-02 0.631E-02 0.815E-02 0.121E-01 0.137E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 463.471 MB (compressed) written to integral file ( 46.6%) Node minimum: 13.369 MB, node maximum: 23.331 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5388210. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5388210 RECORD LENGTH: 524288 Memory used in sort: 5.95 MW SORT1 READ 124553762. AND WROTE 4816773. INTEGRALS IN 14 RECORDS. CPU TIME: 2.39 SEC, REAL TIME: 3.09 SEC SORT2 READ 112046347. AND WROTE 124086381. INTEGRALS IN 1265 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.24 SEC Node minimum: 5387526. Node maximum: 5402595. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 * 3.77 3.24 0.12 0.26 REAL TIME * 6.69 SEC DISK USED * 2.14 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 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> = 0.999829 < 9.1| 9.1> = 0.999654 <10.1|10.1> = 0.999646 <11.1|11.1> = 0.999845 <12.1|12.1> = 0.999802 <13.1|13.1> = 0.999870 <14.1|14.1> = 0.999844 <15.1|15.1> = 0.999772 <16.1|16.1> = 0.999161 <17.1|17.1> = 0.999080 <18.1|18.1> = 0.998807 <19.1|19.1> = 0.998717 <20.1|20.1> = 0.999147 <21.1|21.1> = 0.999468 <22.1|22.1> = 0.999177 <23.1|23.1> = 0.999022 <24.1|24.1> = 0.999411 <25.1|25.1> = 0.998628 <26.1|26.1> = 0.998312 <27.1|27.1> = 0.999038 <28.1|28.1> = 0.998330 <29.1|29.1> = 0.998957 <30.1|30.1> = 0.998260 <31.1|31.1> = 0.997436 <32.1|32.1> = 0.996031 <33.1|33.1> = 0.996760 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 -383.89709675 1116.547661 0.05646 -0.65794 0.45181 0 start 2 0.000D+00 0.109D-01 -384.28704024 1109.511582 0.08208 -0.53963 0.36140 1 diag,B 3 0.193D-01 0.238D-02 -384.32090652 1109.868708 -0.03676 -0.89815 0.55723 2 diag,B 4 0.592D-02 0.853D-03 -384.32643419 1109.554453 -0.06220 -0.89563 0.56011 3 diag,B 5 0.197D-02 0.298D-03 -384.32828768 1109.567696 -0.11018 -0.98387 0.60030 4 diag,B 6 0.872D-03 0.184D-03 -384.32928835 1109.629892 -0.14807 -1.02102 0.62170 5 diag,B 7 0.485D-03 0.127D-03 -384.33005735 1109.663009 -0.18374 -1.05661 0.63466 6 diag,B 8 0.317D-03 0.114D-03 -384.33139485 1109.751330 -0.26110 -1.11951 0.66349 7 orth 9 0.609D-03 0.857D-04 -384.33259298 1109.873771 -0.36799 -1.19821 0.69831 8 diag,B 10 0.858D-03 0.495D-04 -384.33274648 1109.905719 -0.39752 -1.21589 0.70782 9 diag,B 11 0.204D-03 0.338D-04 -384.33285849 1109.945259 -0.44759 -1.24617 0.72220 9 diag,B 12 0.413D-03 0.186D-04 -384.33286260 1109.945542 -0.44152 -1.24138 0.72038 9 diag,B 13 0.996D-04 0.860D-05 -384.33286512 1109.947891 -0.44681 -1.24416 0.72162 9 diag,B 14 0.490D-04 0.251D-05 -384.33286537 1109.948882 -0.44723 -1.24424 0.72163 9 diag,B 15 0.838D-05 0.129D-05 -384.33286544 1109.949279 -0.44747 -1.24425 0.72164 9 diag,B 16 0.434D-05 0.703D-06 -384.33286546 1109.949008 -0.44748 -1.24422 0.72163 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.332865457978 Nuclear energy 422.55698675 One-electron energy -1361.86435630 Two-electron energy 554.97450409 Virial quotient -1.00039802 !RHF STATE 1.1 Dipole moment -0.44747515 -1.24421690 0.72163212 Dipole moment /Debye -1.13729388 -3.16227679 1.83408576 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.596650 -20.595728 -11.292377 -11.261254 -11.241544 -11.240628 -11.225576 -11.221262 -1.470703 -1.182189 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.097231 -1.027866 -0.950815 -0.945259 -0.816672 -0.777748 -0.683828 -0.657599 -0.638358 -0.621098 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.588666 -0.580440 -0.570242 -0.548805 -0.537371 -0.530190 -0.524242 -0.510846 -0.493285 -0.472557 31.1 32.1 33.1 34.1 35.1 -0.459346 -0.411683 -0.371099 0.170965 0.188392 HOMO 33.1 -0.371099 = -10.0981eV LUMO 34.1 0.170965 = 4.6522eV LUMO-HOMO 0.542064 = 14.7503eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 5.08 1.31 3.24 0.12 0.26 REAL TIME * 8.40 SEC DISK USED * 2.28 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.775379981 -1.987698257 -1.318265270 2 H 1.00 4.140404528 -3.706132066 -0.244059430 3 H 1.00 3.135161231 -2.514423439 -3.202692549 4 H 1.00 5.536430719 -0.936106277 -1.490486983 5 C 6.00 1.787523477 -0.405374957 0.016486010 6 C 6.00 -0.715727692 -1.898510277 0.295480139 7 H 1.00 -0.434119525 -3.349150943 1.742878109 8 H 1.00 -1.072424763 -2.861911039 -1.492650098 9 C 6.00 -2.936045763 -0.243338497 0.947392845 10 H 1.00 -2.015230770 1.958663160 0.068717397 11 H 1.00 -3.106586343 0.200509705 2.948927469 12 C 6.00 -5.404360035 -0.774686303 -0.349721778 13 H 1.00 -6.144295334 -2.623496765 0.214864875 14 H 1.00 -6.827802716 0.635523245 0.119690833 15 H 1.00 -5.168061586 -0.804656390 -2.397079015 16 C 6.00 2.757678990 0.579915670 2.539637254 17 H 1.00 1.340139457 1.695630278 3.522274658 18 H 1.00 3.297337697 -1.007164053 3.737431841 19 H 1.00 4.412089302 1.767159877 2.237060315 20 O 8.00 1.272320378 1.609524831 -1.716096354 21 O 8.00 -0.380970909 3.326039120 -0.624925183 Bond lengths in Bohr (Angstrom) 1-2 2.059168732 1-3 2.058733988 1-4 2.058350241 1-5 2.869996774 5-6 2.928063733 ( 1.089665162) ( 1.089435106) ( 1.089232035) ( 1.518736883) ( 1.549464594) 5-16 2.877202033 5-20 2.706861104 6- 7 2.068483112 6- 8 2.062227818 6- 9 2.845065224 ( 1.522549742) ( 1.432409204) ( 1.094594120) ( 1.091283961) ( 1.505543675) 9-10 2.543380052 9-11 2.057237509 9-12 2.838558117 10-21 2.240906589 12-13 2.069870155 ( 1.345898758) ( 1.088643203) ( 1.502100262) ( 1.185836694) ( 1.095328112) 12-14 2.057967015 12-15 2.061166374 16-17 2.054218509 16-18 2.060282854 16-19 2.058682853 ( 1.089029241) ( 1.090722269) ( 1.087045617) ( 1.090254730) ( 1.089408047) 20-21 2.621153927 ( 1.387054920) Bond angles 1- 5- 6 110.81251480 1- 5-16 111.29053250 1- 5-20 104.15505036 2- 1- 3 108.60938290 2-1-4 108.56235063 2-1-5 109.89339096 3-1-4 108.67416805 3-1-5 110.57048655 4-1-5 110.47717217 5-6-7 107.93311518 5-6-8 107.66672528 5-6-9 113.10090592 5-16-17 111.88855491 5-16-18 109.53361498 5-16-19 109.85079844 5-20-21 109.94135193 6- 5-16 112.29259563 6- 5-20 106.13203976 6- 9-10 98.16235819 6- 9-11 114.40252983 6- 9-12 117.71086153 7- 6- 8 107.61722520 7- 6- 9 110.72657813 8- 6- 9 109.60171401 9-10-21 154.06073811 9-12-13 110.69580956 9-12-14 111.65119323 9-12-15 110.91196368 10- 9-11 100.33147363 10- 9-12 108.60343150 10-21-20 100.90962142 11- 9-12 114.38653424 13-12-14 107.61295662 13-12-15 107.39346157 14-12-15 108.41071519 16- 5-20 111.75128514 17-16-18 108.72568099 17-16-19 108.15765077 18-16-19 108.61430028 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 422.55698675 Eigenvalues of metric 1 0.334E-04 0.628E-04 0.113E-03 0.134E-03 0.209E-03 0.234E-03 0.251E-03 0.380E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8331.461 MB (compressed) written to integral file ( 47.0%) Node minimum: 330.301 MB, node maximum: 409.207 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 88780713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 31992609 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2215873226. AND WROTE 80153320. INTEGRALS IN 231 RECORDS. CPU TIME: 39.52 SEC, REAL TIME: 51.54 SEC SORT2 READ 1840717793. AND WROTE 2041828656. INTEGRALS IN 29693 RECORDS. CPU TIME: 1.62 SEC, REAL TIME: 3.63 SEC Node minimum: 88744599. Node maximum: 88805724. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 50.11 45.02 1.31 3.24 0.12 0.26 REAL TIME * 68.05 SEC DISK USED * 30.82 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 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> = 0.999999 < 9.1| 9.1> = 0.999960 <10.1|10.1> = 0.999955 <11.1|11.1> = 0.999948 <12.1|12.1> = 0.999948 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999955 <15.1|15.1> = 0.999953 <16.1|16.1> = 0.999927 <17.1|17.1> = 0.999926 <18.1|18.1> = 0.999913 <19.1|19.1> = 0.999909 <20.1|20.1> = 0.999921 <21.1|21.1> = 0.999911 <22.1|22.1> = 0.999925 <23.1|23.1> = 0.999916 <24.1|24.1> = 0.999894 <25.1|25.1> = 0.999923 <26.1|26.1> = 0.999914 <27.1|27.1> = 0.999901 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999894 <30.1|30.1> = 0.999875 <31.1|31.1> = 0.999861 <32.1|32.1> = 0.999830 <33.1|33.1> = 0.999857 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 -384.39530972 1109.951751 -0.44633 -1.24492 0.72195 0 start 2 0.000D+00 0.274D-02 -384.43167232 1110.419331 -0.43622 -1.22699 0.70384 1 diag,B 3 0.866D-02 0.428D-03 -384.43390185 1110.129724 -0.44062 -1.23914 0.71227 2 diag,B 4 0.218D-02 0.929D-04 -384.43415830 1110.123925 -0.44663 -1.26080 0.72650 3 diag,B 5 0.565D-03 0.307D-04 -384.43419616 1110.071540 -0.45098 -1.27156 0.73217 4 diag,B 6 0.159D-03 0.123D-04 -384.43420506 1110.078449 -0.45466 -1.27743 0.73576 5 diag,B 7 0.638D-04 0.686D-05 -384.43420943 1110.080918 -0.45717 -1.28034 0.73684 6 diag,B 8 0.272D-04 0.540D-05 -384.43421354 1110.083908 -0.46037 -1.28287 0.73815 7 orth 9 0.201D-04 0.384D-05 -384.43421734 1110.089043 -0.46496 -1.28626 0.73967 8 diag,B 10 0.243D-04 0.213D-05 -384.43421847 1110.091725 -0.46841 -1.28845 0.74077 9 diag,B 11 0.178D-04 0.708D-06 -384.43421852 1110.092001 -0.46906 -1.28882 0.74098 9 diag,B 12 0.375D-05 0.328D-06 -384.43421853 1110.092084 -0.46915 -1.28884 0.74100 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.434218528401 Nuclear energy 422.55698675 One-electron energy -1362.03724735 Two-electron energy 555.04604208 Virial quotient -1.00100453 !RHF STATE 1.1 Dipole moment -0.46914914 -1.28884410 0.74100019 Dipole moment /Debye -1.19238006 -3.27570039 1.88331127 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.598933 -20.595507 -11.293524 -11.260967 -11.237497 -11.235661 -11.219058 -11.214910 -1.469502 -1.181754 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.097188 -1.027728 -0.950875 -0.944800 -0.817462 -0.779181 -0.685452 -0.659377 -0.640271 -0.622949 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.590786 -0.582118 -0.572528 -0.550815 -0.539050 -0.531984 -0.526670 -0.513009 -0.495557 -0.474331 31.1 32.1 33.1 34.1 35.1 -0.461523 -0.413819 -0.375635 0.044876 0.048824 HOMO 33.1 -0.375635 = -10.2216eV LUMO 34.1 0.044876 = 1.2211eV LUMO-HOMO 0.420512 = 11.4427eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 5.77 700 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 * 69.69 19.58 45.02 1.31 3.24 0.12 0.26 REAL TIME * 91.38 SEC DISK USED * 31.32 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 244.96 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 8.75 sec Construction of ABS: Pseudo-inverse stability 1.22E-10 Smallest eigenvalue of S 3.34E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.25E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.34E-05 (threshold= 3.34E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 5.16E-10 Smallest eigenvalue of S 1.64E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.64E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.64E-06 (threshold= 1.64E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.58 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.17 sec TOTAL ALPHA BETA Singles Contributions MO -0.005723618 -0.002848913 -0.002874705 Singles Contributions CABS -0.017071865 -0.008755788 -0.008316077 Pure DF-RHF relaxation -0.016956174 CPU time for singles 6.32 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 114.62 sec CPU time for F12 matrices 217.33 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 1.44235242 -1.70281858 -386.15399329 -1.7198E+00 4.38E-01 10.60 1 1 1 0 0 2 1.44174401 -1.70162944 -386.15280414 1.1891E-03 1.25E-04 56.36 0 0 0 1 1 3 1.44203165 -1.70192448 -386.15309919 -2.9504E-04 5.59E-07 111.85 0 0 0 2 2 4 1.44203594 -1.70192552 -386.15310022 -1.0373E-06 2.05E-09 178.45 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.44491776 -1.71108154 -386.16225625 -9.1571E-03 4.18E-04 228.76 1 1 1 1 1 6 1.44491489 -1.71108139 -386.16225610 1.4891E-07 1.43E-08 285.22 1 1 1 2 2 7 1.44491510 -1.71108147 -386.16225618 -7.9036E-08 1.69E-11 352.19 1 1 1 3 3 CPU time for iterative RMP2-F12 352.19 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.281605494 -0.247422161 -0.018077629 -0.016105704 RMP2-F12/3*C(FIX) -0.272449541 -0.240677941 -0.016815171 -0.014956429 RMP2-F12/3*C(DX) -0.274963830 -0.243130932 -0.016851018 -0.014981880 RMP2-F12/3*C(FIX,DX) -0.296888351 -0.264924840 -0.016933246 -0.015030266 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.423752362 -1.072235331 -0.178691944 -0.172825087 RMP2-F12/3C(FIX) -1.705357856 -1.319657493 -0.196769573 -0.188930791 RMP2-F12/3*C(FIX) -1.696201903 -1.312913272 -0.195507115 -0.187781516 RMP2-F12/3*C(DX) -1.698716192 -1.315366264 -0.195542962 -0.187806967 RMP2-F12/3*C(FIX,DX) -1.720640713 -1.337160171 -0.195625190 -0.187855353 Reference energy -384.434218528400 CABS relaxation correction to RHF -0.016956174273 New reference energy -384.451174702673 RMP2-F12 singles (MO) energy -0.005723617633 RMP2-F12 pair energy -1.705357856296 RMP2-F12 correlation energy -1.711081473929 RMP2-F12/3C(FIX) energy -386.162256176602 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.43700802 -1.42442208 -385.85864061 -1.42442208 -0.00490767 0.31D-04 0.19D-02 1 1 1047.13 2 1.44146600 -1.42969410 -385.86391263 -0.00527202 -0.00000574 0.34D-06 0.26D-05 2 2 1131.77 3 1.44156633 -1.42975665 -385.86397518 -0.00006255 -0.00000002 0.97D-08 0.81D-08 3 3 1214.58 4 1.44156713 -1.42975629 -385.86397482 0.00000036 0.00000000 0.32D-09 0.26D-10 4 4 1295.12 Norm of t1 vector: 0.05410251 S-energy: -0.00487841 T1 diagnostic: 0.00028437 Norm of t2 vector: 0.66229906 P-energy: -1.42487788 Alpha-Beta: -1.07399997 Alpha-Alpha: -0.17859785 Beta-Beta: -0.17228006 Spin contamination 0.00000000 Reference energy -384.451174702673 RHF-RMP2 correlation energy -1.429756290997 !RHF-RMP2 energy -385.880930993669 (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 1.43932422 -1.41219903 -385.84641756 -1.41219903 -0.04150371 0.79D-02 0.79D-02 1 1 2489.92 2 1.47493649 -1.44948909 -385.88370762 -0.03729005 -0.00357818 0.39D-03 0.11D-02 2 2 3904.63 3 1.49037522 -1.45739136 -385.89160989 -0.00790227 -0.00047551 0.35D-03 0.72D-04 3 3 4737.57 4 1.49757293 -1.46005826 -385.89427679 -0.00266690 -0.00011612 0.82D-04 0.22D-04 4 4 5586.64 5 1.50182953 -1.46059783 -385.89481636 -0.00053958 -0.00004754 0.57D-04 0.35D-05 5 5 6597.91 6 1.50530074 -1.46089073 -385.89510926 -0.00029290 -0.00001491 0.14D-04 0.21D-05 6 6 8148.78 7 1.50803771 -1.46109694 -385.89531547 -0.00020621 -0.00000425 0.45D-05 0.49D-06 6 1 9151.15 8 1.50901145 -1.46111523 -385.89533376 -0.00001828 -0.00000159 0.15D-05 0.24D-06 6 3 10927.93 9 1.50964722 -1.46117802 -385.89539655 -0.00006279 -0.00000064 0.68D-06 0.69D-07 6 2 11948.68 10 1.50977110 -1.46116095 -385.89537947 0.00001707 -0.00000023 0.20D-06 0.34D-07 6 5 13023.32 11 1.51006394 -1.46117755 -385.89539608 -0.00001661 -0.00000006 0.52D-07 0.87D-08 6 4 14430.03 12 1.51004119 -1.46117257 -385.89539110 0.00000498 -0.00000002 0.10D-07 0.32D-08 6 1 15759.33 13 1.51010296 -1.46117518 -385.89539371 -0.00000261 0.00000000 0.14D-08 0.62D-09 6 6 16970.78 14 1.51009512 -1.46117427 -385.89539280 0.00000091 0.00000000 0.25D-09 0.11D-09 6 3 18509.60 Norm of t1 vector: 0.18115156 S-energy: -0.00536613 T1 diagnostic: 0.01723126 D1 diagnostic: 0.09400713 Norm of t2 vector: 0.69085399 P-energy: -1.45580814 Alpha-Beta: -1.13737311 Alpha-Alpha: -0.16175095 Beta-Beta: -0.15668408 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 21 1 1 0.06214150 24 1 1 0.09550878 Spin contamination 0.00000000 Memory could be reduced to 1557.97 Mwords without degradation in triples RESULTS ======= Reference energy -384.434218528400 CABS relaxation correction to RHF -0.016956174273 New reference energy -384.451174702673 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005366128861 RCCSD-F12a pair energy -1.727924959326 RCCSD-F12a correlation energy -1.733291088187 Triples (T) contribution -0.061433286690 Total correlation energy -1.794724374877 RHF-RCCSD-F12a energy -386.184465790860 RHF-RCCSD[T]-F12a energy -386.248691577544 RHF-RCCSD-T-F12a energy -386.244950577017 !RHF-RCCSD(T)-F12a energy -386.245899077549 Program statistics: Available memory in ccsd: 2215994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (14 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 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 7.30 700 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 * 28950.82 28881.12 19.58 45.02 1.31 3.24 0.12 0.26 REAL TIME * 36810.82 SEC DISK USED * 305.23 GB SF USED * 83.60 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.24589908 -384.43421853 -384.33286546 -379.59054475 ********************************************************************************************************************************** Variable memory released